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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2451729'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H46 Co N6, 2(B F4), C4 H10 O, 1(H2 O1), 0.8(C H4 O)'
_chemical_formula_sum            'C66.80 H61.20 B2 Co F8 N6 O2.80'
_chemical_formula_weight         1225.36
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.7679(14)
_cell_length_b                   23.610(3)
_cell_length_c                   20.903(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.836(2)
_cell_angle_gamma                90
_cell_volume                     6031.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1686 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8246.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2542
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62690
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.466
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6659
_reflns_number_total             10926
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     874
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.025
_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)+(0.1075P)²+6.4434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2101
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 B4-F13 = B4-F14 = B4-F15 = B4-F16
 1.42 with sigma of 0.02
 C1A-O5
 1.4 with sigma of 0.01
 O5-C1A
 1.39 with sigma of 0.005
 C69A-C68A \\sim C69B-C68B
 with sigma of 0.02
 O1-C68A \\sim O1-C68B
 with sigma of 0.02
 B4-F13 \\sim B4-F14 \\sim B4-F15 \\sim B4-F16
 with sigma of 0.02
 B3-F9 \\sim B3-F10 \\sim B3-F11 \\sim B3-F12
 with sigma of 0.02
 F9-F10 \\sim F10-F11 \\sim F11-F12 \\sim F12-F9 \\sim F10-F12 \\sim F9-F11
 with sigma of 0.04
 F12-F10 \\sim F12-F11 \\sim F11-F10
 with sigma of 0.02
 F15-B4 \\sim F14-B4 \\sim F10-B3 \\sim F11-B3 \\sim F12-B3 \\sim F16-B4 \\sim
F13-B4 \\sim F9-B3
 with sigma of 0.005
 F6B-B2B \\sim F6A-B2A \\sim F8B-B2B \\sim F8A-B2A \\sim F5A-B2A \\sim F5B-B2B
\\sim F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B4 \\sim F13 \\sim F14 \\sim F15 \\sim F16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F16 \\sim F12 \\sim F10 \\sim F14 \\sim F11 \\sim F15 \\sim F13 \\sim F9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C68A \\sim C68B \\sim C69A \\sim C69B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F15 \\sim F11 \\sim F14 \\sim F10 \\sim F13 \\sim F9 \\sim F12 \\sim F16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C35A \\sim C35 \\sim C34A \\sim C34 \\sim C33A \\sim C33 \\sim C32A \\sim C31A
\\sim C32 \\sim C36A \\sim C36 \\sim C23 \\sim C23A \\sim C24A \\sim C29A \\sim
C30 \\sim C30A \\sim C24 \\sim C25A \\sim C29 \\sim C28A \\sim C28 \\sim C27A
\\sim C27 \\sim C26 \\sim C26A \\sim C25: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
B4 \\sim B3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F11 \\sim F15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F16 \\sim F12 \\sim F10 \\sim F14 \\sim F11 \\sim F15 \\sim F9 \\sim F13:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
F10 \\sim F11 \\sim F14: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
B2B \\sim B2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F8B \\sim F8A \\sim F5A \\sim F5B \\sim F6A \\sim F6B \\sim F7A \\sim F7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F14 \\sim F10: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.004 within 1.7A
O5 \\sim C1A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(F6B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F5B)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B4) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F16)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F6B) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(B3) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F15) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(B3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C31) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B2A) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(B2B)
\\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 B4, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B3, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23A)=Sof(C29A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(C31A)=1-FVAR(1)
 Sof(C23)=Sof(C29)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30)=Sof(C32)=Sof(H32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(C31)=FVAR(1)
 Sof(C68B)=Sof(H68A)=Sof(H68B)=Sof(C69B)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(2)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C68A)=Sof(H68C)=Sof(H68D)=FVAR(2)
 Fixed Sof: F6B(0.25) F8B(0.25) F5B(0.25) B2B(0.25) F7B(0.25) B4(0.3) F13(0.3)
 F14(0.3) F15(0.3) F16(0.3) O3(0.7) H3C(0.7) H3D(0.7) O4(0.2) H4D(0.2) H4E(0.2)
 O2(0.1) H2A(0.1) H2B(0.1) O5(0.8) H5(0.8) C1A(0.8) H1AA(0.8) H1AB(0.8)
 H1AC(0.8) B3(0.2) F9(0.2) F10(0.2) F11(0.2) F12(0.2) F8A(0.25) F6A(0.25)
 B2A(0.25) F5A(0.25) F7A(0.25)
6.a Riding coordinates:
 C68B(H68A,H68B), O3(H3C,H3D), O4(H4D,H4E), O2(H2A,H2B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C68A(H68C,H68D)
6.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C53(H53), C18(H18), C10(H10), C37(H37), C6(H6), C61(H61), C41(H41),
 C22(H22), C7(H7), C46(H46), C21(H21), C66(H66), C13(H13), C44(H44), C15(H15),
 C52(H52), C56(H56), C38(H38), C65(H65), C64(H64), C59(H59), C57(H57), C63(H63),
  C58(H58), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A),
 C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A)
6.d Fitted hexagon refined as free rotating group:
 C29(C24,C25,C26,C27,C28), C32(C33,C34,C35,C36,C31), C29A(C24A,C25A,C26A,C27A,
 C28A), C32A(C33A,C34A,C35A,C36A,C31A)
6.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C40(H40A,H40B,
 H40C), C4(H4A,H4B,H4C), C69B(H69A,H69B,H69C), C1A(H1AA,H1AB,H1AC), C69A(H69D,
 H69E,H69F)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17642(4) 0.44893(2) 0.74327(3) 0.02106(18) Uani 1 1 d . . . . .
F2 F -0.0717(2) 0.23845(13) 0.55358(16) 0.0603(9) Uani 1 1 d . . . . .
N6 N 0.2141(2) 0.39473(14) 0.81910(17) 0.0214(8) Uani 1 1 d . . . . .
N2 N 0.0452(3) 0.40916(14) 0.72307(16) 0.0203(8) Uani 1 1 d . . . . .
F1 F 0.0739(3) 0.28534(15) 0.54008(17) 0.0696(10) Uani 1 1 d . . . . .
N5 N 0.0940(3) 0.49160(15) 0.66210(17) 0.0245(8) Uani 1 1 d . . . . .
N1 N 0.3062(3) 0.49496(14) 0.76425(16) 0.0212(8) Uani 1 1 d . . . . .
N4 N 0.1403(3) 0.51052(15) 0.81051(17) 0.0253(8) Uani 1 1 d . . . . .
N3 N 0.2738(3) 0.40545(15) 0.69012(17) 0.0232(8) Uani 1 1 d . . . . .
F4 F 0.0239(3) 0.29584(17) 0.63476(18) 0.0777(12) Uani 1 1 d . . . . .
O1 O 0.1065(3) 0.71627(16) 0.68844(19) 0.0550(10) Uani 1 1 d D . . . .
C47 C 0.0330(3) 0.36685(17) 0.7640(2) 0.0214(9) Uani 1 1 d . . . . .
F3 F -0.0802(3) 0.33305(17) 0.5376(2) 0.0907(13) Uani 1 1 d . . . . .
C16 C 0.3164(3) 0.53908(18) 0.8065(2) 0.0246(10) Uani 1 1 d . . . . .
C48 C 0.1328(3) 0.35662(17) 0.8188(2) 0.0215(9) Uani 1 1 d . . . . .
C49 C 0.1449(3) 0.31546(18) 0.8668(2) 0.0244(10) Uani 1 1 d . . . . .
H49 H 0.087498 0.289134 0.864099 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2281(3) 0.54330(17) 0.8386(2) 0.0214(9) Uani 1 1 d . . . . .
C53 C 0.3048(3) 0.39222(19) 0.8707(2) 0.0264(10) Uani 1 1 d . . . . .
H53 H 0.361635 0.418740 0.872647 0.032 Uiso 1 1 calc R U . . .
C62 C -0.4146(3) 0.26864(19) 0.6694(2) 0.0292(11) Uani 1 1 d . . . . .
C11 C 0.3605(3) 0.43657(17) 0.6867(2) 0.0247(10) Uani 1 1 d . . . . .
C18 C 0.2350(3) 0.57607(18) 0.8948(2) 0.0248(10) Uani 1 1 d . . . . .
H18 H 0.297986 0.598657 0.913452 0.030 Uiso 1 1 calc R U . . .
C42 C -0.0113(3) 0.47391(18) 0.6357(2) 0.0229(10) Uani 1 1 d . . . . .
C12 C 0.3822(3) 0.48648(18) 0.7313(2) 0.0242(10) Uani 1 1 d . . . . .
C43 C -0.0412(3) 0.42650(17) 0.6725(2) 0.0216(9) Uani 1 1 d . . . . .
C10 C 0.4218(3) 0.42306(19) 0.6439(2) 0.0260(10) Uani 1 1 d . . . . .
H10 H 0.482208 0.446057 0.642637 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3947(3) 0.37583(18) 0.6030(2) 0.0255(10) Uani 1 1 d . . . . .
C37 C 0.1277(4) 0.53524(19) 0.6322(2) 0.0308(11) Uani 1 1 d . . . . .
H37 H 0.201138 0.547821 0.649634 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2502(3) 0.35897(18) 0.6527(2) 0.0271(10) Uani 1 1 d . . . . .
H6 H 0.190635 0.336083 0.655638 0.033 Uiso 1 1 calc R U . . .
C61 C -0.4582(3) 0.28796(19) 0.7191(2) 0.0332(11) Uani 1 1 d . . . . .
H61 H -0.521496 0.269859 0.724642 0.040 Uiso 1 1 calc R U . . .
C45 C -0.1580(3) 0.36116(18) 0.7060(2) 0.0244(10) Uani 1 1 d . . . . .
C19 C 0.1492(3) 0.57592(18) 0.9239(2) 0.0272(10) Uani 1 1 d . . . . .
C41 C -0.0811(3) 0.50004(19) 0.5807(2) 0.0270(10) Uani 1 1 d . . . . .
H41 H -0.153684 0.486338 0.562944 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0572(3) 0.51194(19) 0.8376(2) 0.0284(10) Uani 1 1 d . . . . .
H22 H -0.006161 0.490048 0.817266 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3093(3) 0.34251(19) 0.6093(2) 0.0280(10) Uani 1 1 d . . . . .
H7 H 0.290987 0.308534 0.584217 0.034 Uiso 1 1 calc R U . . .
C54 C -0.2674(3) 0.33801(18) 0.7058(2) 0.0267(10) Uani 1 1 d . . . . .
C50 C 0.2401(3) 0.31218(19) 0.9191(2) 0.0271(10) Uani 1 1 d . . . . .
C46 C -0.0676(3) 0.34174(18) 0.7559(2) 0.0244(10) Uani 1 1 d . . . . .
H46 H -0.075116 0.311434 0.784124 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0584(3) 0.54323(19) 0.8931(2) 0.0296(11) Uani 1 1 d . . . . .
H21 H -0.002673 0.542508 0.910429 0.035 Uiso 1 1 calc R U . . .
C67 C -0.3171(3) 0.29424(18) 0.6621(2) 0.0276(10) Uani 1 1 d . . . . .
C60 C -0.4126(3) 0.33274(19) 0.7609(2) 0.0302(11) Uani 1 1 d . . . . .
C66 C -0.2738(3) 0.27362(19) 0.6111(2) 0.0315(11) Uani 1 1 d . . . . .
H66 H -0.208303 0.289663 0.606230 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4699(3) 0.52323(18) 0.7398(2) 0.0312(11) Uani 1 1 d . . . . .
H13 H 0.522695 0.516812 0.716581 0.037 Uiso 1 1 calc R U . . .
C44 C -0.1437(3) 0.40333(18) 0.6632(2) 0.0262(10) Uani 1 1 d . . . . .
H44 H -0.203916 0.416164 0.627719 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4020(3) 0.57683(19) 0.8160(3) 0.0349(12) Uani 1 1 d . . . . .
H15 H 0.407562 0.607966 0.845598 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3195(3) 0.35280(19) 0.9211(2) 0.0287(10) Uani 1 1 d . . . . .
H52 H 0.384550 0.353429 0.957485 0.034 Uiso 1 1 calc R U . . .
C56 C -0.2726(3) 0.4064(2) 0.7956(2) 0.0328(11) Uani 1 1 d . . . . .
H56 H -0.208653 0.424686 0.791347 0.039 Uiso 1 1 calc R U . . .
C38 C 0.0608(3) 0.5628(2) 0.5772(2) 0.0341(12) Uani 1 1 d . . . . .
H38 H 0.088693 0.593302 0.557412 0.041 Uiso 1 1 calc R U . . .
C39 C -0.0463(3) 0.54607(19) 0.5512(2) 0.0294(10) Uani 1 1 d . . . . .
C55 C -0.3155(3) 0.3595(2) 0.7533(2) 0.0298(11) Uani 1 1 d . . . . .
C65 C -0.3239(4) 0.2317(2) 0.5694(2) 0.0365(12) Uani 1 1 d . . . . .
H65 H -0.294001 0.218814 0.535315 0.044 Uiso 1 1 calc R U . . .
C51 C 0.2558(4) 0.2674(2) 0.9719(2) 0.0395(12) Uani 1 1 d . . . . .
H51A H 0.277677 0.231817 0.955147 0.059 Uiso 1 1 calc R U . . .
H51B H 0.187112 0.261620 0.982997 0.059 Uiso 1 1 calc R U . . .
H51C H 0.313005 0.279316 1.011959 0.059 Uiso 1 1 calc R U . . .
F6B F 0.532(3) 0.5057(15) 1.0633(15) 0.031(5) Uani 0.25 1 d D U P A -1
C64 C -0.4219(4) 0.2066(2) 0.5766(3) 0.0373(12) Uani 1 1 d . . . . .
H64 H -0.457017 0.177174 0.547163 0.045 Uiso 1 1 calc R U . . .
C59 C -0.4584(4) 0.3548(2) 0.8112(2) 0.0380(12) Uani 1 1 d . . . . .
H59 H -0.522098 0.337510 0.817176 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4543(4) 0.3625(2) 0.5524(2) 0.0327(11) Uani 1 1 d . . . . .
H9A H 0.416202 0.380232 0.509630 0.049 Uiso 1 1 calc R U . . .
H9B H 0.456280 0.321334 0.546502 0.049 Uiso 1 1 calc R U . . .
H9C H 0.529212 0.377098 0.568141 0.049 Uiso 1 1 calc R U . . .
C57 C -0.3195(4) 0.4256(2) 0.8412(3) 0.0402(12) Uani 1 1 d . . . . .
H57 H -0.289101 0.457486 0.867933 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4805(4) 0.5692(2) 0.7821(3) 0.0380(12) Uani 1 1 d . . . . .
C63 C -0.4648(4) 0.22461(19) 0.6252(2) 0.0353(12) Uani 1 1 d . . . . .
H63 H -0.529589 0.207409 0.629729 0.042 Uiso 1 1 calc R U . . .
C58 C -0.4139(4) 0.3988(2) 0.8498(3) 0.0414(13) Uani 1 1 d . . . . .
H58 H -0.445477 0.412132 0.882946 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1569(4) 0.6092(2) 0.9859(2) 0.0385(12) Uani 1 1 d . . . . .
H20A H 0.233941 0.616298 1.009687 0.058 Uiso 1 1 calc R U . . .
H20B H 0.123087 0.587652 1.014859 0.058 Uiso 1 1 calc R U . . .
H20C H 0.118558 0.645345 0.973957 0.058 Uiso 1 1 calc R U . . .
C40 C -0.1228(4) 0.5755(2) 0.4930(2) 0.0414(13) Uani 1 1 d . . . . .
H40A H -0.183456 0.550100 0.471417 0.062 Uiso 1 1 calc R U . . .
H40B H -0.083453 0.585972 0.460796 0.062 Uiso 1 1 calc R U . . .
H40C H -0.151537 0.609694 0.508409 0.062 Uiso 1 1 calc R U . . .
F8B F 0.481(3) 0.5717(12) 0.9942(18) 0.035(6) Uani 0.25 1 d D U P A -1
C68B C 0.105(4) 0.677(4) 0.741(4) 0.060(5) Uani 0.28(3) 1 d D U P B 2
H68A H 0.151320 0.690338 0.784641 0.072 Uiso 0.28(3) 1 d R U P B 2
H68B H 0.134519 0.639913 0.730988 0.072 Uiso 0.28(3) 1 d R U P B 2
C23 C 0.5647(11) 0.6136(6) 0.7776(6) 0.038(2) Uani 0.562(5) 1 d . U P C 1
C3 C 0.1962(5) 0.7154(3) 0.6610(3) 0.0629(18) Uani 1 1 d . . . . .
H3A H 0.200901 0.677922 0.640781 0.075 Uiso 1 1 calc R U . . .
H3B H 0.265382 0.722101 0.696728 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6347(5) 0.6899(3) 0.7234(3) 0.0453(18) Uani 0.562(5) 1 d G U P C 1
C24 C 0.5520(6) 0.6509(3) 0.7208(3) 0.0423(19) Uani 0.562(5) 1 d G U P C 1
C25 C 0.4617(5) 0.6480(3) 0.6645(4) 0.048(2) Uani 0.562(5) 1 d G U P C 1
H25 H 0.405245 0.621309 0.662745 0.057 Uiso 0.562(5) 1 calc R U P C 1
C26 C 0.4541(5) 0.6841(3) 0.6109(3) 0.051(2) Uani 0.562(5) 1 d G U P C 1
H26 H 0.392412 0.682123 0.572400 0.061 Uiso 0.562(5) 1 calc R U P C 1
C27 C 0.5368(6) 0.7231(3) 0.6135(4) 0.056(2) Uani 0.562(5) 1 d G U P C 1
H27 H 0.531560 0.747815 0.576811 0.067 Uiso 0.562(5) 1 calc R U P C 1
C28 C 0.6270(5) 0.7260(3) 0.6698(4) 0.048(2) Uani 0.562(5) 1 d G U P C 1
H28 H 0.683541 0.752696 0.671568 0.058 Uiso 0.562(5) 1 calc R U P C 1
C30 C 0.7252(8) 0.6936(4) 0.7800(6) 0.043(2) Uani 0.562(5) 1 d . U P C 1
H30 H 0.779892 0.721203 0.781205 0.052 Uiso 0.562(5) 1 calc R U P C 1
C4 C 0.1801(6) 0.7603(3) 0.6093(3) 0.078(2) Uani 1 1 d . . . . .
H4A H 0.108348 0.755584 0.576375 0.117 Uiso 1 1 calc R U . . .
H4B H 0.237532 0.757450 0.586864 0.117 Uiso 1 1 calc R U . . .
H4C H 0.183869 0.797593 0.630487 0.117 Uiso 1 1 calc R U . . .
B1 B -0.0134(5) 0.2878(3) 0.5665(4) 0.0546(19) Uani 1 1 d . . . . .
F5B F 0.3659(17) 0.4933(8) 0.9931(10) 0.054(5) Uani 0.25 1 d D U P A -1
B2B B 0.4693(19) 0.5134(11) 0.9986(14) 0.047(6) Uani 0.25 1 d D U P A -1
C32 C 0.8293(5) 0.6618(3) 0.8904(4) 0.049(2) Uani 0.562(5) 1 d G U P C 1
H32 H 0.884582 0.688824 0.890773 0.059 Uiso 0.562(5) 1 calc R U P C 1
C33 C 0.8404(4) 0.6263(3) 0.9451(3) 0.048(2) Uani 0.562(5) 1 d G U P C 1
H33 H 0.903218 0.629127 0.982764 0.058 Uiso 0.562(5) 1 calc R U P C 1
C34 C 0.7595(5) 0.5868(3) 0.9446(3) 0.0459(19) Uani 0.562(5) 1 d G U P C 1
H34 H 0.767055 0.562557 0.981939 0.055 Uiso 0.562(5) 1 calc R U P C 1
C35 C 0.6675(5) 0.5827(3) 0.8895(4) 0.040(2) Uani 0.562(5) 1 d G U P C 1
H35 H 0.612257 0.555684 0.889124 0.048 Uiso 0.562(5) 1 calc R U P C 1
C36 C 0.6565(5) 0.6182(3) 0.8348(3) 0.0382(19) Uani 0.562(5) 1 d G U P C 1
C31 C 0.7373(5) 0.6577(3) 0.8353(3) 0.041(3) Uani 0.562(5) 1 d G U P C 1
C69B C -0.013(3) 0.6689(16) 0.739(2) 0.072(6) Uani 0.28(3) 1 d D U P B 2
H69A H -0.052443 0.649433 0.698103 0.108 Uiso 0.28(3) 1 calc R U P B 2
H69B H -0.046073 0.706012 0.741225 0.108 Uiso 0.28(3) 1 calc R U P B 2
H69C H -0.015965 0.646207 0.777995 0.108 Uiso 0.28(3) 1 calc R U P B 2
F7B F 0.5163(18) 0.4743(8) 0.9667(11) 0.059(5) Uani 0.25 1 d D U P A -1
C23A C 0.5811(16) 0.6068(8) 0.8028(8) 0.039(2) Uani 0.438(5) 1 d . U P C 2
C29A C 0.6755(7) 0.6821(4) 0.7628(5) 0.044(2) Uani 0.438(5) 1 d G U P C 2
C24A C 0.5852(8) 0.6467(4) 0.7525(5) 0.041(2) Uani 0.438(5) 1 d G U P C 2
C25A C 0.5002(7) 0.6503(4) 0.6935(5) 0.047(2) Uani 0.438(5) 1 d G U P C 2
H25A H 0.438473 0.626110 0.686387 0.056 Uiso 0.438(5) 1 calc R U P C 2
C26A C 0.5055(7) 0.6895(4) 0.6448(4) 0.056(2) Uani 0.438(5) 1 d G U P C 2
H26A H 0.447379 0.691954 0.604454 0.067 Uiso 0.438(5) 1 calc R U P C 2
C27A C 0.5958(9) 0.7249(4) 0.6552(5) 0.054(3) Uani 0.438(5) 1 d G U P C 2
H27A H 0.599390 0.751636 0.621888 0.064 Uiso 0.438(5) 1 calc R U P C 2
C28A C 0.6808(7) 0.7212(4) 0.7142(6) 0.051(2) Uani 0.438(5) 1 d G U P C 2
H28A H 0.742498 0.745475 0.721255 0.062 Uiso 0.438(5) 1 calc R U P C 2
C30A C 0.7596(11) 0.6776(6) 0.8231(9) 0.041(2) Uani 0.438(5) 1 d . U P C 2
H30A H 0.820226 0.702536 0.830098 0.049 Uiso 0.438(5) 1 calc R U P C 2
C32A C 0.8470(6) 0.6354(4) 0.9307(5) 0.043(2) Uani 0.438(5) 1 d G U P C 2
H32A H 0.908003 0.660000 0.936818 0.052 Uiso 0.438(5) 1 calc R U P C 2
C33A C 0.8450(5) 0.5959(4) 0.9796(4) 0.046(2) Uani 0.438(5) 1 d G U P C 2
H33A H 0.904673 0.593483 1.019196 0.055 Uiso 0.438(5) 1 calc R U P C 2
C34A C 0.7558(6) 0.5599(3) 0.9707(4) 0.041(2) Uani 0.438(5) 1 d G U P C 2
H34A H 0.754399 0.532910 1.004118 0.049 Uiso 0.438(5) 1 calc R U P C 2
C35A C 0.6685(6) 0.5634(4) 0.9128(5) 0.037(2) Uani 0.438(5) 1 d G U P C 2
H35A H 0.607455 0.538854 0.906664 0.045 Uiso 0.438(5) 1 calc R U P C 2
C36A C 0.6704(6) 0.6030(4) 0.8639(4) 0.040(2) Uani 0.438(5) 1 d G U P C 2
C31A C 0.7597(7) 0.6389(3) 0.8728(4) 0.042(2) Uani 0.438(5) 1 d G U P C 2
B4 B 0.3816(7) 0.5339(3) 0.5238(4) 0.025(3) Uani 0.3 1 d D U P D 2
F13 F 0.4927(7) 0.5337(4) 0.5532(7) 0.040(3) Uani 0.3 1 d D U P D 2
F14 F 0.3437(6) 0.5766(4) 0.4791(4) 0.0322(17) Uani 0.3 1 d D U P D 2
F15 F 0.3592(6) 0.4852(3) 0.4870(4) 0.0290(17) Uani 0.3 1 d D U P D 2
F16 F 0.3322(11) 0.5434(5) 0.5726(6) 0.057(3) Uani 0.3 1 d D U P D 2
O3 O -0.1654(5) 0.6306(3) 0.6415(3) 0.0732(19) Uani 0.7 1 d . . P E 1
H3C H -0.122076 0.657612 0.661874 0.110 Uiso 0.7 1 d R U P E 1
H3D H -0.176625 0.637669 0.599239 0.110 Uiso 0.7 1 d R U P E 1
O4 O -0.2711(16) 0.5837(8) 0.6362(11) 0.065(6) Uani 0.2 1 d . . P F 2
H4D H -0.257928 0.571301 0.674798 0.098 Uiso 0.2 1 d R U P F 2
H4E H -0.302711 0.564669 0.602275 0.098 Uiso 0.2 1 d R U P F 2
O2 O -0.076(3) 0.6844(17) 0.6007(19) 0.062(11) Uani 0.1 1 d . . P G 2
H2A H -0.086401 0.690407 0.554969 0.092 Uiso 0.1 1 d R U P G 2
H2B H -0.018658 0.692870 0.633477 0.092 Uiso 0.1 1 d R U P G 2
O5 O -0.2529(4) 0.5405(2) 0.6980(2) 0.0543(13) Uani 0.8 1 d D U P H 1
H5 H -0.223285 0.562332 0.676618 0.081 Uiso 0.8 1 calc R U P H 1
C1A C -0.3429(6) 0.5129(4) 0.6532(4) 0.090(3) Uani 0.8 1 d D U P H 1
H1AA H -0.317540 0.491379 0.620430 0.136 Uiso 0.8 1 calc R U P H 1
H1AB H -0.396701 0.541200 0.629941 0.136 Uiso 0.8 1 calc R U P H 1
H1AC H -0.376710 0.487095 0.678089 0.136 Uiso 0.8 1 calc R U P H 1
B3 B 0.3704(10) 0.5549(5) 0.5308(5) 0.019(3) Uani 0.2 1 d D U P I 1
F9 F 0.4810(11) 0.5540(8) 0.5603(12) 0.054(4) Uani 0.2 1 d D U P I 1
F10 F 0.3210(11) 0.6066(5) 0.5220(7) 0.060(2) Uani 0.2 1 d D U P I 1
F11 F 0.3465(9) 0.5318(5) 0.4683(5) 0.030(2) Uani 0.2 1 d D U P I 1
F12 F 0.3170(16) 0.5237(6) 0.5664(8) 0.045(4) Uani 0.2 1 d D U P I 1
F8A F 0.490(3) 0.5652(13) 0.9852(19) 0.040(7) Uani 0.25 1 d D U P J -2
F6A F 0.535(3) 0.4942(13) 1.0715(16) 0.048(7) Uani 0.25 1 d D U P J -2
B2A B 0.4741(19) 0.5120(15) 1.0091(14) 0.045(6) Uani 0.25 1 d D U P J -2
F5A F 0.3699(15) 0.5117(7) 1.0163(8) 0.036(4) Uani 0.25 1 d D U P J -2
F7A F 0.453(2) 0.4846(14) 0.9491(14) 0.073(7) Uani 0.25 1 d D U P J -2
C69A C 0.0313(13) 0.6832(6) 0.7736(9) 0.067(4) Uani 0.72(3) 1 d D U P B 1
H69D H -0.039751 0.675627 0.741042 0.100 Uiso 0.72(3) 1 calc R U P B 1
H69E H 0.032769 0.722281 0.789749 0.100 Uiso 0.72(3) 1 calc R U P B 1
H69F H 0.042424 0.657020 0.811362 0.100 Uiso 0.72(3) 1 calc R U P B 1
C68A C 0.1211(15) 0.6751(14) 0.7408(15) 0.056(2) Uani 0.72(3) 1 d D U P B 1
H68C H 0.193515 0.680256 0.774119 0.068 Uiso 0.72(3) 1 calc R U P B 1
H68D H 0.117695 0.636427 0.722149 0.068 Uiso 0.72(3) 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 1.985(3) . ?
Co1 N2 1.859(3) . ?
Co1 N5 1.992(3) . ?
Co1 N1 1.923(3) . ?
Co1 N4 2.163(4) . ?
Co1 N3 2.153(4) . ?
F2 B1 1.367(7) . ?
N6 C48 1.372(5) . ?
N6 C53 1.335(5) . ?
N2 C47 1.354(5) . ?
N2 C43 1.352(5) . ?
F1 B1 1.381(7) . ?
N5 C42 1.363(5) . ?
N5 C37 1.339(5) . ?
N1 C16 1.347(5) . ?
N1 C12 1.358(5) . ?
N4 C17 1.349(5) . ?
N4 C22 1.341(5) . ?
N3 C11 1.348(5) . ?
N3 C6 1.331(5) . ?
F4 B1 1.380(8) . ?
O1 C68B 1.440(17) . ?
O1 C3 1.422(6) . ?
O1 C68A 1.435(9) . ?
C47 C48 1.465(5) . ?
C47 C46 1.380(5) . ?
F3 B1 1.391(8) . ?
C16 C17 1.473(6) . ?
C16 C15 1.379(6) . ?
C48 C49 1.374(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C17 C18 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.378(6) . ?
C62 C61 1.390(6) . ?
C62 C67 1.431(6) . ?
C62 C63 1.414(6) . ?
C11 C12 1.478(6) . ?
C11 C10 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(6) . ?
C42 C43 1.469(6) . ?
C42 C41 1.379(6) . ?
C12 C13 1.386(6) . ?
C43 C44 1.379(6) . ?
C10 H10 0.9500 . ?
C10 C8 1.387(6) . ?
C8 C7 1.381(6) . ?
C8 C9 1.505(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.388(6) . ?
C45 C54 1.500(5) . ?
C45 C46 1.390(6) . ?
C45 C44 1.385(6) . ?
C19 C21 1.386(6) . ?
C19 C20 1.495(6) . ?
C41 H41 0.9500 . ?
C41 C39 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(6) . ?
C7 H7 0.9500 . ?
C54 C67 1.404(6) . ?
C54 C55 1.405(6) . ?
C50 C52 1.388(6) . ?
C50 C51 1.499(6) . ?
C46 H46 0.9500 . ?
C21 H21 0.9500 . ?
C67 C66 1.422(6) . ?
C60 C55 1.440(6) . ?
C60 C59 1.440(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.352(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.396(6) . ?
C52 H52 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.423(6) . ?
C56 C57 1.344(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C39 C40 1.493(6) . ?
C65 H65 0.9500 . ?
C65 C64 1.431(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
F6B B2B 1.370(15) . ?
C64 H64 0.9500 . ?
C64 C63 1.356(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.338(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.419(7) . ?
C14 C23 1.525(15) . ?
C14 C23A 1.52(2) . ?
C63 H63 0.9500 . ?
C58 H58 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F8B B2B 1.390(14) . ?
C68B H68A 0.9900 . ?
C68B H68B 0.9900 . ?
C68B C69B 1.51(2) . ?
C23 C24 1.447(13) . ?
C23 C36 1.416(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.486(9) . ?
C29 C24 1.3900 . ?
C29 C28 1.3900 . ?
C29 C30 1.397(13) . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.405(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F5B B2B 1.376(14) . ?
B2B F7B 1.373(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C32 C31 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C31 1.3900 . ?
C69B H69A 0.9800 . ?
C69B H69B 0.9800 . ?
C69B H69C 0.9800 . ?
C23A C24A 1.423(17) . ?
C23A C36A 1.448(18) . ?
C29A C24A 1.3900 . ?
C29A C28A 1.3900 . ?
C29A C30A 1.402(18) . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.383(18) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A C31A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A C31A 1.3900 . ?
B4 F13 1.373(5) . ?
B4 F14 1.365(5) . ?
B4 F15 1.367(5) . ?
B4 F16 1.365(5) . ?
O3 H3C 0.8700 . ?
O3 H3D 0.8700 . ?
O4 H4D 0.8287 . ?
O4 H4E 0.8373 . ?
O2 H2A 0.9378 . ?
O2 H2B 0.8700 . ?
O5 H5 0.8400 . ?
O5 C1A 1.414(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
B3 F9 1.367(5) . ?
B3 F10 1.363(5) . ?
B3 F11 1.365(5) . ?
B3 F12 1.363(5) . ?
F8A B2A 1.390(15) . ?
F6A B2A 1.376(14) . ?
B2A F5A 1.382(15) . ?
B2A F7A 1.367(15) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C69A C68A 1.510(19) . ?
C68A H68C 0.9900 . ?
C68A H68D 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
N6 Co1 N5 162.28(13) . . ?
N6 Co1 N4 87.85(14) . . ?
N6 Co1 N3 93.56(13) . . ?
N2 Co1 N6 81.37(14) . . ?
N2 Co1 N5 80.97(14) . . ?
N2 Co1 N1 175.87(14) . . ?
N2 Co1 N4 98.02(14) . . ?
N2 Co1 N3 105.02(13) . . ?
N5 Co1 N4 93.10(14) . . ?
N5 Co1 N3 92.47(13) . . ?
N1 Co1 N6 100.86(13) . . ?
N1 Co1 N5 96.67(14) . . ?
N1 Co1 N4 78.68(13) . . ?
N1 Co1 N3 78.40(13) . . ?
N3 Co1 N4 156.88(13) . . ?
C48 N6 Co1 114.2(3) . . ?
C53 N6 Co1 128.8(3) . . ?
C53 N6 C48 116.9(4) . . ?
C47 N2 Co1 119.4(3) . . ?
C43 N2 Co1 120.2(3) . . ?
C43 N2 C47 120.1(3) . . ?
C42 N5 Co1 113.9(3) . . ?
C37 N5 Co1 128.7(3) . . ?
C37 N5 C42 117.4(4) . . ?
C16 N1 Co1 120.0(3) . . ?
C16 N1 C12 119.9(3) . . ?
C12 N1 Co1 119.8(3) . . ?
C17 N4 Co1 111.2(3) . . ?
C22 N4 Co1 129.5(3) . . ?
C22 N4 C17 117.5(4) . . ?
C11 N3 Co1 112.0(3) . . ?
C6 N3 Co1 129.1(3) . . ?
C6 N3 C11 117.8(4) . . ?
C3 O1 C68B 119(2) . . ?
C3 O1 C68A 110.9(7) . . ?
N2 C47 C48 112.4(3) . . ?
N2 C47 C46 120.8(4) . . ?
C46 C47 C48 126.5(4) . . ?
N1 C16 C17 114.2(3) . . ?
N1 C16 C15 121.1(4) . . ?
C15 C16 C17 124.7(4) . . ?
N6 C48 C47 112.4(3) . . ?
N6 C48 C49 122.4(4) . . ?
C49 C48 C47 125.1(4) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
N4 C17 C16 114.3(4) . . ?
N4 C17 C18 122.0(4) . . ?
C18 C17 C16 123.7(4) . . ?
N6 C53 H53 118.6 . . ?
N6 C53 C52 122.8(4) . . ?
C52 C53 H53 118.6 . . ?
C61 C62 C67 119.3(4) . . ?
C61 C62 C63 121.7(4) . . ?
C63 C62 C67 119.0(4) . . ?
N3 C11 C12 114.0(4) . . ?
N3 C11 C10 122.4(4) . . ?
C10 C11 C12 123.6(4) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
N5 C42 C43 113.4(3) . . ?
N5 C42 C41 121.6(4) . . ?
C41 C42 C43 125.0(4) . . ?
N1 C12 C11 114.0(4) . . ?
N1 C12 C13 120.8(4) . . ?
C13 C12 C11 125.2(4) . . ?
N2 C43 C42 111.3(3) . . ?
N2 C43 C44 121.1(4) . . ?
C44 C43 C42 127.4(4) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C8 119.7(4) . . ?
C8 C10 H10 120.1 . . ?
C10 C8 C9 121.0(4) . . ?
C7 C8 C10 117.5(4) . . ?
C7 C8 C9 121.4(4) . . ?
N5 C37 H37 118.4 . . ?
N5 C37 C38 123.1(4) . . ?
C38 C37 H37 118.4 . . ?
N3 C6 H6 118.6 . . ?
N3 C6 C7 122.7(4) . . ?
C7 C6 H6 118.6 . . ?
C62 C61 H61 118.8 . . ?
C60 C61 C62 122.3(4) . . ?
C60 C61 H61 118.8 . . ?
C46 C45 C54 116.8(4) . . ?
C44 C45 C54 123.9(4) . . ?
C44 C45 C46 119.1(4) . . ?
C18 C19 C20 120.9(4) . . ?
C21 C19 C18 117.1(4) . . ?
C21 C19 C20 122.0(4) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C39 120.6(4) . . ?
C39 C41 H41 119.7 . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C21 123.7(4) . . ?
C21 C22 H22 118.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C67 C54 C45 121.0(4) . . ?
C67 C54 C55 121.2(4) . . ?
C55 C54 C45 117.7(4) . . ?
C49 C50 C52 116.9(4) . . ?
C49 C50 C51 121.4(4) . . ?
C52 C50 C51 121.7(4) . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C19 C21 H21 120.2 . . ?
C22 C21 C19 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C54 C67 C62 119.0(4) . . ?
C54 C67 C66 122.7(4) . . ?
C66 C67 C62 118.3(4) . . ?
C61 C60 C55 118.8(4) . . ?
C61 C60 C59 123.4(4) . . ?
C59 C60 C55 117.8(4) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 C67 121.4(4) . . ?
C65 C66 H66 119.3 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C43 C44 C45 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C53 C52 C50 120.5(4) . . ?
C53 C52 H52 119.7 . . ?
C50 C52 H52 119.7 . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C57 C56 C55 122.2(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.1 . . ?
C41 C39 C40 120.7(4) . . ?
C38 C39 C41 117.4(4) . . ?
C38 C39 C40 121.9(4) . . ?
C54 C55 C60 119.1(4) . . ?
C54 C55 C56 123.4(4) . . ?
C56 C55 C60 117.5(4) . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0(5) . . ?
C64 C65 H65 120.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C65 C64 H64 119.8 . . ?
C63 C64 C65 120.3(4) . . ?
C63 C64 H64 119.8 . . ?
C60 C59 H59 119.0 . . ?
C58 C59 C60 122.0(4) . . ?
C58 C59 H59 119.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
C13 C14 C15 118.3(4) . . ?
C13 C14 C23 116.1(6) . . ?
C13 C14 C23A 124.0(8) . . ?
C15 C14 C23 124.5(6) . . ?
C15 C14 C23A 117.0(8) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(4) . . ?
C64 C63 H63 119.5 . . ?
C59 C58 C57 119.9(5) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C68B H68A 111.1 . . ?
O1 C68B H68B 109.1 . . ?
O1 C68B C69B 107(2) . . ?
H68A C68B H68B 108.5 . . ?
C69B C68B H68A 112.1 . . ?
C69B C68B H68B 108.8 . . ?
C24 C23 C14 123.7(9) . . ?
C36 C23 C14 115.1(9) . . ?
C36 C23 C24 121.1(10) . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
O1 C3 C4 109.0(5) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C24 C29 C28 120.0 . . ?
C24 C29 C30 120.5(6) . . ?
C28 C29 C30 119.5(6) . . ?
C29 C24 C23 117.8(6) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 C23 122.2(6) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.7(8) . . ?
C31 C30 H30 119.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 B1 F1 109.9(5) . . ?
F2 B1 F4 109.1(6) . . ?
F2 B1 F3 109.8(5) . . ?
F1 B1 F4 110.0(5) . . ?
F1 B1 F3 108.8(6) . . ?
F4 B1 F3 109.3(5) . . ?
F6B B2B F8B 99(3) . . ?
F6B B2B F5B 108(2) . . ?
F6B B2B F7B 100(3) . . ?
F5B B2B F8B 117(3) . . ?
F7B B2B F8B 124(3) . . ?
F7B B2B F5B 106(2) . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C23 120.8(7) . . ?
C31 C36 C23 119.2(7) . . ?
C31 C36 C35 120.0 . . ?
C32 C31 C30 120.4(6) . . ?
C36 C31 C30 119.6(6) . . ?
C36 C31 C32 120.0 . . ?
C68B C69B H69A 109.5 . . ?
C68B C69B H69B 109.5 . . ?
C68B C69B H69C 109.5 . . ?
H69A C69B H69B 109.5 . . ?
H69A C69B H69C 109.5 . . ?
H69B C69B H69C 109.5 . . ?
C24A C23A C14 112.7(11) . . ?
C24A C23A C36A 120.3(14) . . ?
C36A C23A C14 126.8(12) . . ?
C24A C29A C28A 120.0 . . ?
C30A C29A C24A 118.6(8) . . ?
C30A C29A C28A 121.4(8) . . ?
C29A C24A C23A 119.3(9) . . ?
C25A C24A C23A 120.7(9) . . ?
C25A C24A C29A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C30A H30A 118.0 . . ?
C29A C30A C31A 124.0(10) . . ?
C31A C30A H30A 118.0 . . ?
C33A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C23A 120.9(9) . . ?
C31A C36A C23A 119.1(9) . . ?
C31A C36A C35A 120.0 . . ?
C32A C31A C30A 121.3(8) . . ?
C36A C31A C30A 118.7(8) . . ?
C36A C31A C32A 120.0 . . ?
F14 B4 F13 115.1(9) . . ?
F14 B4 F15 105.2(7) . . ?
F15 B4 F13 105.6(8) . . ?
F16 B4 F13 107.9(10) . . ?
F16 B4 F14 103.9(9) . . ?
F16 B4 F15 119.5(9) . . ?
H3C O3 H3D 104.5 . . ?
H4D O4 H4E 123.2 . . ?
H2A O2 H2B 127.2 . . ?
C1A O5 H5 109.5 . . ?
O5 C1A H1AA 109.5 . . ?
O5 C1A H1AB 109.5 . . ?
O5 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
F10 B3 F9 116.9(12) . . ?
F10 B3 F11 105.2(8) . . ?
F10 B3 F12 105.8(9) . . ?
F11 B3 F9 110.0(12) . . ?
F12 B3 F9 111.1(13) . . ?
F12 B3 F11 107.3(9) . . ?
F6A B2A F8A 121(3) . . ?
F6A B2A F5A 101(3) . . ?
F5A B2A F8A 107(3) . . ?
F7A B2A F8A 96(3) . . ?
F7A B2A F6A 129(3) . . ?
F7A B2A F5A 99(2) . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C68A C69A H69D 109.5 . . ?
C68A C69A H69E 109.5 . . ?
C68A C69A H69F 109.5 . . ?
O1 C68A C69A 108.2(12) . . ?
O1 C68A H68C 110.1 . . ?
O1 C68A H68D 110.1 . . ?
C69A C68A H68C 110.1 . . ?
C69A C68A H68D 110.1 . . ?
H68C C68A H68D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N6 C48 C47 -3.4(4) . . . . ?
Co1 N6 C48 C49 179.1(3) . . . . ?
Co1 N6 C53 C52 178.5(3) . . . . ?
Co1 N2 C47 C48 -3.3(5) . . . . ?
Co1 N2 C47 C46 171.0(3) . . . . ?
Co1 N2 C43 C42 5.6(5) . . . . ?
Co1 N2 C43 C44 -169.8(3) . . . . ?
Co1 N5 C42 C43 -0.7(4) . . . . ?
Co1 N5 C42 C41 177.9(3) . . . . ?
Co1 N5 C37 C38 -177.4(3) . . . . ?
Co1 N1 C16 C17 6.5(5) . . . . ?
Co1 N1 C16 C15 -171.9(3) . . . . ?
Co1 N1 C12 C11 -6.6(5) . . . . ?
Co1 N1 C12 C13 172.4(3) . . . . ?
Co1 N4 C17 C16 13.5(4) . . . . ?
Co1 N4 C17 C18 -164.0(3) . . . . ?
Co1 N4 C22 C21 160.9(3) . . . . ?
Co1 N3 C11 C12 12.4(4) . . . . ?
Co1 N3 C11 C10 -166.5(3) . . . . ?
Co1 N3 C6 C7 165.2(3) . . . . ?
N6 Co1 N2 C47 1.1(3) . . . . ?
N6 Co1 N2 C43 173.6(3) . . . . ?
N6 C48 C49 C50 1.9(6) . . . . ?
N6 C53 C52 C50 2.0(7) . . . . ?
N2 C47 C48 N6 4.3(5) . . . . ?
N2 C47 C48 C49 -178.4(4) . . . . ?
N2 C47 C46 C45 -1.6(6) . . . . ?
N2 C43 C44 C45 -0.7(6) . . . . ?
N5 Co1 N2 C47 -177.3(3) . . . . ?
N5 Co1 N2 C43 -4.9(3) . . . . ?
N5 C42 C43 N2 -2.8(5) . . . . ?
N5 C42 C43 C44 172.2(4) . . . . ?
N5 C42 C41 C39 -1.2(7) . . . . ?
N5 C37 C38 C39 0.7(7) . . . . ?
N1 C16 C17 N4 -13.6(5) . . . . ?
N1 C16 C17 C18 163.8(4) . . . . ?
N1 C16 C15 C14 -0.7(7) . . . . ?
N1 C12 C13 C14 -0.2(7) . . . . ?
N4 Co1 N2 C47 -85.4(3) . . . . ?
N4 Co1 N2 C43 87.0(3) . . . . ?
N4 C17 C18 C19 -0.1(6) . . . . ?
N4 C22 C21 C19 0.4(7) . . . . ?
N3 Co1 N2 C47 92.5(3) . . . . ?
N3 Co1 N2 C43 -95.0(3) . . . . ?
N3 C11 C12 N1 -4.9(5) . . . . ?
N3 C11 C12 C13 176.1(4) . . . . ?
N3 C11 C10 C8 -0.3(6) . . . . ?
N3 C6 C7 C8 -1.5(6) . . . . ?
C47 N2 C43 C42 178.0(3) . . . . ?
C47 N2 C43 C44 2.6(6) . . . . ?
C47 C48 C49 C50 -175.2(4) . . . . ?
C16 N1 C12 C11 -179.9(3) . . . . ?
C16 N1 C12 C13 -0.9(6) . . . . ?
C16 C17 C18 C19 -177.3(4) . . . . ?
C16 C15 C14 C13 -0.4(7) . . . . ?
C16 C15 C14 C23 167.2(7) . . . . ?
C16 C15 C14 C23A -170.9(8) . . . . ?
C48 N6 C53 C52 1.5(6) . . . . ?
C48 C47 C46 C45 171.8(4) . . . . ?
C48 C49 C50 C52 1.6(6) . . . . ?
C48 C49 C50 C51 -179.4(4) . . . . ?
C49 C50 C52 C53 -3.5(6) . . . . ?
C17 N4 C22 C21 -2.2(6) . . . . ?
C17 C16 C15 C14 -179.0(4) . . . . ?
C17 C18 C19 C21 -1.7(6) . . . . ?
C17 C18 C19 C20 177.6(4) . . . . ?
C53 N6 C48 C47 174.0(3) . . . . ?
C53 N6 C48 C49 -3.5(6) . . . . ?
C62 C61 C60 C55 -1.1(6) . . . . ?
C62 C61 C60 C59 177.8(4) . . . . ?
C62 C67 C66 C65 1.2(6) . . . . ?
C11 N3 C6 C7 -1.8(6) . . . . ?
C11 C12 C13 C14 178.7(4) . . . . ?
C11 C10 C8 C7 -3.0(6) . . . . ?
C11 C10 C8 C9 175.4(4) . . . . ?
C18 C19 C21 C22 1.5(6) . . . . ?
C42 N5 C37 C38 0.7(7) . . . . ?
C42 C43 C44 C45 -175.3(4) . . . . ?
C42 C41 C39 C38 2.6(7) . . . . ?
C42 C41 C39 C40 -178.1(4) . . . . ?
C12 N1 C16 C17 179.8(4) . . . . ?
C12 N1 C16 C15 1.4(6) . . . . ?
C12 C11 C10 C8 -179.1(4) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C12 C13 C14 C23 -167.8(6) . . . . ?
C12 C13 C14 C23A 170.7(8) . . . . ?
C43 N2 C47 C48 -175.8(3) . . . . ?
C43 N2 C47 C46 -1.5(6) . . . . ?
C43 C42 C41 C39 177.3(4) . . . . ?
C10 C11 C12 N1 174.0(4) . . . . ?
C10 C11 C12 C13 -5.0(7) . . . . ?
C10 C8 C7 C6 3.8(6) . . . . ?
C37 N5 C42 C43 -179.1(4) . . . . ?
C37 N5 C42 C41 -0.5(6) . . . . ?
C37 C38 C39 C41 -2.3(7) . . . . ?
C37 C38 C39 C40 178.4(5) . . . . ?
C6 N3 C11 C12 -178.4(3) . . . . ?
C6 N3 C11 C10 2.7(6) . . . . ?
C61 C62 C67 C54 0.5(6) . . . . ?
C61 C62 C67 C66 179.7(4) . . . . ?
C61 C62 C63 C64 179.4(4) . . . . ?
C61 C60 C55 C54 -2.7(6) . . . . ?
C61 C60 C55 C56 178.1(4) . . . . ?
C61 C60 C59 C58 -178.5(5) . . . . ?
C45 C54 C67 C62 172.2(4) . . . . ?
C45 C54 C67 C66 -7.0(6) . . . . ?
C45 C54 C55 C60 -171.3(4) . . . . ?
C45 C54 C55 C56 7.9(6) . . . . ?
C41 C42 C43 N2 178.6(4) . . . . ?
C41 C42 C43 C44 -6.3(7) . . . . ?
C22 N4 C17 C16 179.5(4) . . . . ?
C22 N4 C17 C18 2.0(6) . . . . ?
C54 C45 C46 C47 -171.5(4) . . . . ?
C54 C45 C44 C43 172.2(4) . . . . ?
C54 C67 C66 C65 -179.5(4) . . . . ?
C46 C47 C48 N6 -169.6(4) . . . . ?
C46 C47 C48 C49 7.7(7) . . . . ?
C46 C45 C54 C67 -100.1(5) . . . . ?
C46 C45 C54 C55 76.6(5) . . . . ?
C46 C45 C44 C43 -2.3(6) . . . . ?
C67 C62 C61 C60 2.2(6) . . . . ?
C67 C62 C63 C64 0.0(6) . . . . ?
C67 C54 C55 C60 5.4(6) . . . . ?
C67 C54 C55 C56 -175.5(4) . . . . ?
C67 C66 C65 C64 -0.7(7) . . . . ?
C60 C59 C58 C57 0.7(7) . . . . ?
C66 C65 C64 C63 -0.2(7) . . . . ?
C13 C14 C23 C24 69.8(12) . . . . ?
C13 C14 C23 C36 -113.0(9) . . . . ?
C13 C14 C23A C24A 78.6(14) . . . . ?
C13 C14 C23A C36A -97.4(15) . . . . ?
C44 C45 C54 C67 85.2(6) . . . . ?
C44 C45 C54 C55 -98.1(5) . . . . ?
C44 C45 C46 C47 3.5(6) . . . . ?
C15 C16 C17 N4 164.8(4) . . . . ?
C15 C16 C17 C18 -17.8(7) . . . . ?
C15 C14 C23 C24 -98.1(11) . . . . ?
C15 C14 C23 C36 79.2(11) . . . . ?
C15 C14 C23A C24A -111.4(11) . . . . ?
C15 C14 C23A C36A 72.6(16) . . . . ?
C56 C57 C58 C59 -1.5(7) . . . . ?
C55 C54 C67 C62 -4.3(6) . . . . ?
C55 C54 C67 C66 176.5(4) . . . . ?
C55 C60 C59 C58 0.4(7) . . . . ?
C55 C56 C57 C58 1.1(7) . . . . ?
C65 C64 C63 C62 0.5(7) . . . . ?
C51 C50 C52 C53 177.5(4) . . . . ?
C59 C60 C55 C54 178.4(4) . . . . ?
C59 C60 C55 C56 -0.8(6) . . . . ?
C9 C8 C7 C6 -174.5(4) . . . . ?
C57 C56 C55 C54 -179.1(4) . . . . ?
C57 C56 C55 C60 0.1(7) . . . . ?
C14 C23 C24 C29 179.3(8) . . . . ?
C14 C23 C24 C25 -1.7(14) . . . . ?
C14 C23 C36 C35 1.9(12) . . . . ?
C14 C23 C36 C31 -179.7(7) . . . . ?
C14 C23A C24A C29A -176.8(9) . . . . ?
C14 C23A C24A C25A 3.2(16) . . . . ?
C14 C23A C36A C35A -3.0(19) . . . . ?
C14 C23A C36A C31A 176.1(11) . . . . ?
C63 C62 C61 C60 -177.2(4) . . . . ?
C63 C62 C67 C54 179.9(4) . . . . ?
C63 C62 C67 C66 -0.9(6) . . . . ?
C20 C19 C21 C22 -177.7(4) . . . . ?
C68B O1 C3 C4 -179(6) . . . . ?
C23 C24 C25 C26 -179.0(8) . . . . ?
C23 C36 C31 C30 2.0(9) . . . . ?
C23 C36 C31 C32 -178.4(8) . . . . ?
C3 O1 C68B C69B -156(5) . . . . ?
C3 O1 C68A C69A 172.9(18) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C29 C30 C31 C32 178.9(6) . . . . ?
C29 C30 C31 C36 -1.6(11) . . . . ?
C24 C23 C36 C35 179.2(7) . . . . ?
C24 C23 C36 C31 -2.4(13) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C24 C29 C30 C31 1.4(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 C24 C23 179.0(8) . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
C28 C29 C30 C31 -179.3(6) . . . . ?
C30 C29 C24 C23 -1.7(9) . . . . ?
C30 C29 C24 C25 179.3(7) . . . . ?
C30 C29 C28 C27 -179.3(7) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C31 C30 179.6(7) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C23 178.4(8) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C35 C36 C31 C30 -179.6(7) . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C36 C23 C24 C29 2.2(13) . . . . ?
C36 C23 C24 C25 -178.8(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C23A C24A C25A C26A -179.9(11) . . . . ?
C23A C36A C31A C30A 0.4(12) . . . . ?
C23A C36A C31A C32A -179.2(10) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
C29A C30A C31A C32A 178.2(9) . . . . ?
C29A C30A C31A C36A -1.4(16) . . . . ?
C24A C23A C36A C35A -178.7(10) . . . . ?
C24A C23A C36A C31A 0.5(17) . . . . ?
C24A C29A C28A C27A 0.0 . . . . ?
C24A C29A C30A C31A 1.4(15) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C28A C29A C24A C23A 179.9(11) . . . . ?
C28A C29A C24A C25A 0.0 . . . . ?
C28A C29A C30A C31A -179.0(9) . . . . ?
C30A C29A C24A C23A -0.4(12) . . . . ?
C30A C29A C24A C25A 179.7(10) . . . . ?
C30A C29A C28A C27A -179.7(10) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C32A C31A C30A -179.6(10) . . . . ?
C33A C32A C31A C36A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C23A 179.2(11) . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C35A C36A C31A C30A 179.6(10) . . . . ?
C35A C36A C31A C32A 0.0 . . . . ?
C36A C23A C24A C29A -0.5(17) . . . . ?
C36A C23A C24A C25A 179.4(10) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C68A O1 C3 C4 -177.4(19) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2451738'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C62 H46 Co N6, 3(C3 H7 N O)'
_chemical_formula_sum            'C71 H67 Br2 Co N9 O3'
_chemical_formula_weight         1313.08
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.7103(6)
_cell_length_b                   25.5836(9)
_cell_length_c                   18.0956(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.7860(10)
_cell_angle_gamma                90
_cell_volume                     6333.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.951
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1714 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.6868.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            113249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.356
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10748
_reflns_number_total             14305
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         14305
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+5.1614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5A-C6A
 2.4 with sigma of 0.02
 N8A-C6A = N8A-C5A
 1.4 with sigma of 0.02
 O2A-N8A
 2.2 with sigma of 0.02
 C23-C22 = C22A-C21 = C22-C21 = C23A-C22A = C25A-C23A = C25-C23 = C26A-C25A =
 C26-C25 = N4-C26 = N4A-C26A = N4A-C21 = N4-C21
 1.4 with sigma of 0.02
 C24-C23 = C24A-C23A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N8A \\sim N8 \\sim C4 \\sim C6 \\sim C5 \\sim O2 \\sim C4A \\sim C6A \\sim C5A
\\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N4 \\sim C21 \\sim C22 \\sim C23 \\sim C26 \\sim C25 \\sim C24 \\sim C26A \\sim
C25A \\sim N4A \\sim C22A \\sim C23A \\sim C24A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(Br3) = Uanis(Br4)
Uanis(Br1) = Uanis(Br2)
4. Others
 Sof(Br4)=1-FVAR(1)
 Sof(Br3)=FVAR(1)
 Sof(Br1)=1-FVAR(2)
 Sof(Br2)=FVAR(2)
 Sof(N8A)=Sof(C4A)=Sof(H4A)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=Sof(C5A)=
 Sof(H5Aa)=Sof(H5Ab)=Sof(H5Ac)=Sof(O2A)=1-FVAR(3)
 Sof(N8)=Sof(O2)=Sof(C4)=Sof(H4)=Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(C5)=
 Sof(H5a)=Sof(H5b)=Sof(H5c)=FVAR(3)
 Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=Sof(N4A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(C24A)=Sof(H24d)=Sof(H24e)=Sof(H24f)=1-FVAR(4)
 Sof(N4)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=
 Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C53(H53), C48(H48), C29(H29), C11(H11), C50(H50),
 C19(H19), C10(H10), C57(H57), C41(H41), C70(H70), C45(H45), C56(H56), C65(H65),
  C42(H42), C30(H30), C34(H34), C7(H7), C22(H22), C39(H39), C69(H69), C68(H68),
 C1(H1), C32(H32), C63(H63), C60(H60), C67(H67), C31(H31), C62(H62), C26(H26),
 C25(H25), C61(H61), C36(H36), C38(H38), C37(H37), C4(H4), C4A(H4A), C26A(H26A),
  C25A(H25A), C22A(H22A)
5.b Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C13(H13a,H13b,H13c), C55(H55a,H55b,H55c), C9(H9a,H9b,
 H9c), C3(H3a,H3b,H3c), C2(H2a,H2b,H2c), C24(H24a,H24b,H24c), C8(H8a,H8b,H8c),
 C6(H6a,H6b,H6c), C5(H5a,H5b,H5c), C6A(H6Aa,H6Ab,H6Ac), C5A(H5Aa,H5Ab,H5Ac),
 C24A(H24d,H24e,H24f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.82535(4) 0.34450(3) -0.03863(3) 0.04225(15) Uani 0.876(2) 1 d . . P A
1
Co1 Co 0.77118(2) 0.52290(2) 0.26392(2) 0.02639(9) Uani 1 1 d . . . . .
Br3 Br 0.82627(5) 0.61890(3) 0.58439(2) 0.05325(16) Uani 0.952(2) 1 d . . P B 1
N3 N 0.82268(14) 0.58621(7) 0.20140(11) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.68792(14) 0.57836(7) 0.29303(11) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.85751(14) 0.47141(7) 0.23264(11) 0.0265(4) Uani 1 1 d . . . . .
N6 N 0.68610(15) 0.49185(8) 0.17918(12) 0.0300(5) Uani 1 1 d . . . . .
N5 N 0.88374(15) 0.53320(7) 0.34122(11) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.68405(18) 0.78379(8) 0.24304(12) 0.0523(6) Uani 1 1 d . . . . .
O1 O 0.85761(18) 0.35724(9) 0.32814(14) 0.0590(6) Uani 1 1 d . . . . .
N4 N 0.6762(7) 0.4799(3) 0.3381(6) 0.0300(14) Uani 0.69(3) 1 d D U P C 1
N9 N 0.6349(2) 0.86513(9) 0.27242(14) 0.0445(6) Uani 1 1 d . . . . .
C16 C 0.70166(17) 0.62772(9) 0.26864(13) 0.0249(5) Uani 1 1 d . . . . .
C47 C 0.94748(18) 0.46688(9) 0.26679(14) 0.0277(5) Uani 1 1 d . . . . .
C46 C 0.96160(18) 0.50183(9) 0.33145(13) 0.0271(5) Uani 1 1 d . . . . .
C15 C 0.77900(17) 0.63214(9) 0.21606(13) 0.0254(5) Uani 1 1 d . . . . .
C17 C 0.64629(17) 0.66910(9) 0.29347(13) 0.0261(5) Uani 1 1 d . . . . .
H17 H 0.657831 0.703737 0.277235 0.031 Uiso 1 1 calc R U . . .
C27 C 0.51064(17) 0.70104(9) 0.37092(14) 0.0272(5) Uani 1 1 d . . . . .
C52 C 0.73129(17) 0.45313(9) 0.14256(14) 0.0277(5) Uani 1 1 d . . . . .
C51 C 0.83219(17) 0.44295(9) 0.17165(13) 0.0268(5) Uani 1 1 d . . . . .
C18 C 0.57409(17) 0.65936(9) 0.34214(13) 0.0262(5) Uani 1 1 d . . . . .
C14 C 0.80673(18) 0.67897(9) 0.18486(13) 0.0284(5) Uani 1 1 d . . . . .
H14 H 0.773779 0.710458 0.195599 0.034 Uiso 1 1 calc R U . . .
C58 C 1.06682(17) 0.37341(10) 0.13896(14) 0.0295(5) Uani 1 1 d . . . . .
C53 C 0.68438(18) 0.42550(9) 0.08520(15) 0.0308(5) Uani 1 1 d . . . . .
H53 H 0.718162 0.398733 0.060976 0.037 Uiso 1 1 calc R U . . .
C28 C 0.53091(18) 0.72053(9) 0.44328(13) 0.0275(5) Uani 1 1 d . . . . .
C48 C 1.01619(18) 0.43363(9) 0.23954(14) 0.0298(5) Uani 1 1 d . . . . .
H48 H 1.078838 0.429971 0.264722 0.036 Uiso 1 1 calc R U . . .
N7 N 0.86552(19) 0.31668(10) 0.44003(15) 0.0478(6) Uani 1 1 d . . . . .
C29 C 0.61621(19) 0.70601(9) 0.48860(14) 0.0300(5) Uani 1 1 d . . . . .
H29 H 0.663108 0.683387 0.469129 0.036 Uiso 1 1 calc R U . . .
C12 C 0.88319(19) 0.67962(10) 0.13766(14) 0.0314(5) Uani 1 1 d . . . . .
C71 C 1.06792(18) 0.31891(10) 0.14848(14) 0.0305(5) Uani 1 1 d . . . . .
C49 C 0.99257(18) 0.40557(9) 0.17477(14) 0.0280(5) Uani 1 1 d . . . . .
C11 C 0.92671(19) 0.63217(11) 0.12250(15) 0.0336(6) Uani 1 1 d . . . . .
H11 H 0.978574 0.630838 0.090229 0.040 Uiso 1 1 calc R U . . .
C20 C 0.61724(18) 0.56848(9) 0.33931(14) 0.0272(5) Uani 1 1 d . . . . .
C50 C 0.89855(18) 0.40992(9) 0.14094(14) 0.0286(5) Uani 1 1 d . . . . .
H50 H 0.880294 0.390508 0.097452 0.034 Uiso 1 1 calc R U . . .
C19 C 0.55956(18) 0.60803(9) 0.36473(14) 0.0292(5) Uani 1 1 d . . . . .
H19 H 0.510174 0.600260 0.397500 0.035 Uiso 1 1 calc R U . . .
C40 C 0.42629(18) 0.71681(10) 0.32815(15) 0.0319(5) Uani 1 1 d . . . . .
C54 C 0.58752(19) 0.43681(10) 0.06274(15) 0.0337(6) Uani 1 1 d . . . . .
C10 C 0.89435(18) 0.58694(10) 0.15448(14) 0.0322(6) Uani 1 1 d . . . . .
H10 H 0.924309 0.554786 0.142687 0.039 Uiso 1 1 calc R U . . .
C21 C 0.60670(19) 0.51260(9) 0.35823(14) 0.0311(5) Uani 1 1 d D U . . .
C43 C 1.0539(2) 0.53885(10) 0.43574(14) 0.0341(6) Uani 1 1 d . . . . .
C57 C 0.59305(18) 0.50218(10) 0.15806(16) 0.0357(6) Uani 1 1 d . . . . .
H57 H 0.560430 0.528938 0.183201 0.043 Uiso 1 1 calc R U . . .
C64 C 1.20214(19) 0.36739(12) 0.05749(15) 0.0369(6) Uani 1 1 d . . . . .
C41 C 0.8904(2) 0.56613(10) 0.39933(14) 0.0337(6) Uani 1 1 d . . . . .
H41 H 0.835778 0.587467 0.408361 0.040 Uiso 1 1 calc R U . . .
C59 C 1.13174(19) 0.39852(11) 0.09350(15) 0.0332(6) Uani 1 1 d . . . . .
C70 C 1.0030(2) 0.29236(10) 0.19384(15) 0.0364(6) Uani 1 1 d . . . . .
H70 H 0.957967 0.311956 0.220405 0.044 Uiso 1 1 calc R U . . .
C45 C 1.04648(19) 0.50357(10) 0.37708(14) 0.0310(5) Uani 1 1 d . . . . .
H45 H 1.099348 0.480847 0.368459 0.037 Uiso 1 1 calc R U . . .
C56 C 0.54186(19) 0.47570(10) 0.10119(16) 0.0367(6) Uani 1 1 d . . . . .
H56 H 0.475397 0.484171 0.088480 0.044 Uiso 1 1 calc R U . . .
C65 C 1.2029(2) 0.31365(12) 0.06715(16) 0.0402(7) Uani 1 1 d . . . . .
H65 H 1.249657 0.293374 0.043342 0.048 Uiso 1 1 calc R U . . .
C66 C 1.13732(19) 0.28846(11) 0.11062(15) 0.0355(6) Uani 1 1 d . . . . .
C42 C 0.9736(2) 0.57014(10) 0.44631(15) 0.0376(6) Uani 1 1 d . . . . .
H42 H 0.975689 0.594447 0.486066 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4627(2) 0.75571(10) 0.47371(15) 0.0338(6) Uani 1 1 d . . . . .
C30 C 0.6311(2) 0.72415(11) 0.55915(15) 0.0382(6) Uani 1 1 d . . . . .
H30 H 0.688352 0.714333 0.588242 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3802(2) 0.77136(11) 0.43101(16) 0.0389(6) Uani 1 1 d . . . . .
H34 H 0.335691 0.794974 0.451397 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6957(2) 0.83112(11) 0.24377(16) 0.0422(7) Uani 1 1 d . . . . .
H7 H 0.751917 0.844644 0.222445 0.051 Uiso 1 1 calc R U . . .
C44 C 1.1456(2) 0.54231(13) 0.48618(17) 0.0473(7) Uani 1 1 d . . . . .
H44A H 1.183328 0.509991 0.482564 0.071 Uiso 1 1 calc R U . . .
H44B H 1.128012 0.547142 0.537361 0.071 Uiso 1 1 calc R U . . .
H44C H 1.184951 0.572034 0.471436 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5246(10) 0.4950(4) 0.3921(11) 0.0355(16) Uani 0.69(3) 1 d D U P C 1
H22 H 0.477458 0.519483 0.406765 0.043 Uiso 0.69(3) 1 calc R U P C 1
C39 C 0.4019(2) 0.69680(12) 0.25551(16) 0.0425(7) Uani 1 1 d . . . . .
H39 H 0.444078 0.672323 0.234303 0.051 Uiso 1 1 calc R U . . .
C69 C 1.0043(2) 0.23960(11) 0.19975(17) 0.0442(7) Uani 1 1 d . . . . .
H69 H 0.960310 0.222634 0.230333 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9173(2) 0.72983(11) 0.10518(17) 0.0427(7) Uani 1 1 d . . . . .
H13A H 0.877592 0.737542 0.059437 0.064 Uiso 1 1 calc R U . . .
H13B H 0.986015 0.726473 0.094145 0.064 Uiso 1 1 calc R U . . .
H13C H 0.910469 0.758286 0.140727 0.064 Uiso 1 1 calc R U . . .
C68 C 1.0711(2) 0.20932(11) 0.16050(18) 0.0462(7) Uani 1 1 d . . . . .
H68 H 1.070197 0.172276 0.164083 0.055 Uiso 1 1 calc R U . . .
C1 C 0.9050(2) 0.34283(12) 0.38312(19) 0.0476(8) Uani 1 1 d . . . . .
H1 H 0.973170 0.350019 0.387020 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3609(2) 0.75324(11) 0.35889(16) 0.0384(6) Uani 1 1 d . . . . .
C55 C 0.5367(2) 0.40692(12) 0.00023(18) 0.0456(7) Uani 1 1 d . . . . .
H55A H 0.515348 0.372978 0.018390 0.068 Uiso 1 1 calc R U . . .
H55B H 0.581821 0.401483 -0.038879 0.068 Uiso 1 1 calc R U . . .
H55C H 0.479730 0.426739 -0.019711 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4810(2) 0.77275(11) 0.54858(16) 0.0448(7) Uani 1 1 d . . . . .
H32 H 0.435399 0.795212 0.569972 0.054 Uiso 1 1 calc R U . . .
C63 C 1.2676(2) 0.39338(14) 0.01154(17) 0.0474(7) Uani 1 1 d . . . . .
H63 H 1.314709 0.373396 -0.012340 0.057 Uiso 1 1 calc R U . . .
C60 C 1.1304(2) 0.45350(11) 0.07985(17) 0.0424(7) Uani 1 1 d . . . . .
H60 H 1.083491 0.474631 0.102176 0.051 Uiso 1 1 calc R U . . .
C67 C 1.1356(2) 0.23289(12) 0.11827(17) 0.0448(7) Uani 1 1 d . . . . .
H67 H 1.180602 0.212228 0.093223 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5109(7) 0.4415(4) 0.4047(6) 0.0365(15) Uani 0.69(3) 1 d D U P C 1
C31 C 0.5619(3) 0.75744(12) 0.58937(17) 0.0476(7) Uani 1 1 d . . . . .
H31 H 0.572520 0.769226 0.639036 0.057 Uiso 1 1 calc R U . . .
C62 C 1.2642(2) 0.44571(14) 0.00111(18) 0.0520(8) Uani 1 1 d . . . . .
H62 H 1.308978 0.461945 -0.029586 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6641(8) 0.4287(4) 0.3508(6) 0.0378(17) Uani 0.69(3) 1 d D U P C 1
H26 H 0.713142 0.405107 0.336900 0.045 Uiso 0.69(3) 1 calc R U P C 1
C25 C 0.5837(8) 0.4089(3) 0.3831(5) 0.0377(16) Uani 0.69(3) 1 d D U P C 1
H25 H 0.578416 0.372314 0.390497 0.045 Uiso 0.69(3) 1 calc R U P C 1
C61 C 1.1946(2) 0.47633(13) 0.03561(19) 0.0509(8) Uani 1 1 d . . . . .
H61 H 1.192639 0.513057 0.027889 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2756(2) 0.76912(14) 0.3155(2) 0.0540(8) Uani 1 1 d . . . . .
H36 H 0.232195 0.793665 0.335081 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6560(3) 0.92071(11) 0.2736(2) 0.0561(9) Uani 1 1 d . . . . .
H9A H 0.672078 0.931915 0.324792 0.084 Uiso 1 1 calc R U . . .
H9B H 0.598609 0.940002 0.253252 0.084 Uiso 1 1 calc R U . . .
H9C H 0.711553 0.927750 0.243725 0.084 Uiso 1 1 calc R U . . .
N8 N 0.2571(3) 0.57258(16) 0.2399(2) 0.0630(11) Uani 0.809(4) 1 d . U P D 1
C38 C 0.3190(2) 0.71250(15) 0.21657(18) 0.0537(8) Uani 1 1 d . . . . .
H38 H 0.303159 0.698464 0.168671 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9255(3) 0.30094(14) 0.5050(2) 0.0620(10) Uani 1 1 d . . . . .
H3A H 0.994015 0.309582 0.498233 0.093 Uiso 1 1 calc R U . . .
H3B H 0.919225 0.263168 0.512333 0.093 Uiso 1 1 calc R U . . .
H3C H 0.904048 0.319418 0.548520 0.093 Uiso 1 1 calc R U . . .
C2 C 0.7622(3) 0.30460(14) 0.4396(2) 0.0606(9) Uani 1 1 d . . . . .
H2A H 0.732701 0.324778 0.478370 0.091 Uiso 1 1 calc R U . . .
H2B H 0.753817 0.267178 0.448850 0.091 Uiso 1 1 calc R U . . .
H2C H 0.730289 0.313666 0.391237 0.091 Uiso 1 1 calc R U . . .
O2 O 0.4014(3) 0.55904(17) 0.1895(3) 0.1015(15) Uani 0.809(4) 1 d . U P D 1
C24 C 0.4212(8) 0.4203(4) 0.4371(7) 0.051(2) Uani 0.69(3) 1 d D U P C 1
H24A H 0.372591 0.411156 0.397013 0.076 Uiso 0.69(3) 1 calc R U P C 1
H24B H 0.393932 0.446874 0.468869 0.076 Uiso 0.69(3) 1 calc R U P C 1
H24C H 0.438348 0.389098 0.466464 0.076 Uiso 0.69(3) 1 calc R U P C 1
C37 C 0.2558(2) 0.74962(16) 0.2466(2) 0.0619(10) Uani 1 1 d . . . . .
H37 H 0.198974 0.760904 0.218175 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5508(3) 0.84674(16) 0.3081(3) 0.0832(14) Uani 1 1 d . . . . .
H8A H 0.540916 0.809514 0.297346 0.125 Uiso 1 1 calc R U . . .
H8B H 0.492958 0.866446 0.289666 0.125 Uiso 1 1 calc R U . . .
H8C H 0.561312 0.851733 0.361775 0.125 Uiso 1 1 calc R U . . .
C4 C 0.3173(4) 0.57046(18) 0.1856(3) 0.0669(13) Uani 0.809(4) 1 d . U P D 1
H4 H 0.289758 0.579167 0.137678 0.080 Uiso 0.809(4) 1 calc R U P D 1
C6 C 0.1572(4) 0.5921(3) 0.2288(4) 0.100(2) Uani 0.809(4) 1 d . U P D 1
H6A H 0.145033 0.603665 0.177339 0.150 Uiso 0.809(4) 1 calc R U P D 1
H6B H 0.148269 0.621656 0.262167 0.150 Uiso 0.809(4) 1 calc R U P D 1
H6C H 0.111214 0.564210 0.239333 0.150 Uiso 0.809(4) 1 calc R U P D 1
C5 C 0.2947(5) 0.5596(4) 0.3126(4) 0.102(2) Uani 0.809(4) 1 d . U P D 1
H5A H 0.364168 0.550643 0.311736 0.153 Uiso 0.809(4) 1 calc R U P D 1
H5B H 0.258782 0.529595 0.330714 0.153 Uiso 0.809(4) 1 calc R U P D 1
H5C H 0.287225 0.589531 0.345502 0.153 Uiso 0.809(4) 1 calc R U P D 1
Br1 Br 0.7984(3) 0.36191(17) -0.0566(2) 0.04225(15) Uani 0.124(2) 1 d . . P A 2
Br4 Br 0.7941(9) 0.5993(5) 0.5829(5) 0.05325(16) Uani 0.048(2) 1 d . . P B 2
N8A N 0.2039(11) 0.5907(7) 0.2780(10) 0.070(3) Uani 0.191(4) 1 d D U P D 2
C4A C 0.2676(17) 0.5969(11) 0.3276(15) 0.075(3) Uani 0.191(4) 1 d . U P D 2
H4A H 0.256894 0.625438 0.359574 0.090 Uiso 0.191(4) 1 calc R U P D 2
C6A C 0.1289(17) 0.6298(9) 0.2735(16) 0.092(6) Uani 0.191(4) 1 d D U P D 2
H6AA H 0.065856 0.613636 0.282238 0.137 Uiso 0.191(4) 1 calc R U P D 2
H6AB H 0.125467 0.645740 0.224145 0.137 Uiso 0.191(4) 1 calc R U P D 2
H6AC H 0.143961 0.656760 0.310995 0.137 Uiso 0.191(4) 1 calc R U P D 2
C5A C 0.1757(18) 0.5498(9) 0.2225(14) 0.088(5) Uani 0.191(4) 1 d D U P D 2
H5AA H 0.231244 0.526449 0.216652 0.132 Uiso 0.191(4) 1 calc R U P D 2
H5AB H 0.156534 0.566383 0.174921 0.132 Uiso 0.191(4) 1 calc R U P D 2
H5AC H 0.120541 0.529653 0.239334 0.132 Uiso 0.191(4) 1 calc R U P D 2
O2A O 0.3423(14) 0.5727(11) 0.3429(16) 0.134(6) Uani 0.191(4) 1 d D U P D 2
C26A C 0.6838(16) 0.4328(8) 0.3362(13) 0.037(2) Uani 0.31(3) 1 d D U P C 2
H26A H 0.735666 0.412645 0.318754 0.045 Uiso 0.31(3) 1 calc R U P C 2
C25A C 0.6103(17) 0.4078(8) 0.3678(11) 0.038(2) Uani 0.31(3) 1 d D U P C 2
H25A H 0.612183 0.370717 0.370438 0.045 Uiso 0.31(3) 1 calc R U P C 2
N4A N 0.6865(17) 0.4867(8) 0.3283(15) 0.035(3) Uani 0.31(3) 1 d D U P C 2
C22A C 0.532(2) 0.4878(10) 0.392(3) 0.037(3) Uani 0.31(3) 1 d D U P C 2
H22A H 0.481919 0.507507 0.412755 0.045 Uiso 0.31(3) 1 calc R U P C 2
C23A C 0.5324(16) 0.4335(8) 0.3966(13) 0.037(2) Uani 0.31(3) 1 d D U P C 2
C24A C 0.4488(18) 0.4110(11) 0.4293(17) 0.061(5) Uani 0.31(3) 1 d D U P C 2
H24D H 0.394781 0.436185 0.426252 0.091 Uiso 0.31(3) 1 calc R U P C 2
H24E H 0.466143 0.402597 0.481355 0.091 Uiso 0.31(3) 1 calc R U P C 2
H24F H 0.428830 0.379106 0.402530 0.091 Uiso 0.31(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.123(2) . ?
Co1 N1 1.9167(19) . ?
Co1 N2 1.883(2) . ?
Co1 N6 2.027(2) . ?
Co1 N5 2.030(2) . ?
Co1 N4 2.222(10) . ?
Co1 N4A 1.93(2) . ?
N3 C15 1.353(3) . ?
N3 C10 1.340(3) . ?
N1 C16 1.355(3) . ?
N1 C20 1.346(3) . ?
N2 C47 1.348(3) . ?
N2 C51 1.348(3) . ?
N6 C52 1.363(3) . ?
N6 C57 1.334(3) . ?
N5 C46 1.356(3) . ?
N5 C41 1.346(3) . ?
O3 C7 1.221(3) . ?
O1 C1 1.210(4) . ?
N4 C21 1.336(8) . ?
N4 C26 1.342(8) . ?
N9 C7 1.333(4) . ?
N9 C9 1.451(4) . ?
N9 C8 1.437(5) . ?
C16 C15 1.475(3) . ?
C16 C17 1.394(3) . ?
C47 C46 1.475(3) . ?
C47 C48 1.384(3) . ?
C46 C45 1.382(3) . ?
C15 C14 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C27 C18 1.492(3) . ?
C27 C28 1.412(3) . ?
C27 C40 1.407(3) . ?
C52 C51 1.471(3) . ?
C52 C53 1.379(3) . ?
C51 C50 1.385(3) . ?
C18 C19 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C12 1.395(3) . ?
C58 C71 1.405(4) . ?
C58 C49 1.490(3) . ?
C58 C59 1.407(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(3) . ?
C28 C29 1.432(3) . ?
C28 C33 1.433(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(3) . ?
N7 C1 1.370(4) . ?
N7 C3 1.447(4) . ?
N7 C2 1.449(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(4) . ?
C12 C11 1.388(4) . ?
C12 C13 1.500(3) . ?
C71 C70 1.423(4) . ?
C71 C66 1.438(3) . ?
C49 C50 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(4) . ?
C20 C19 1.382(3) . ?
C20 C21 1.479(3) . ?
C50 H50 0.9500 . ?
C19 H19 0.9500 . ?
C40 C39 1.429(4) . ?
C40 C35 1.431(4) . ?
C54 C56 1.387(4) . ?
C54 C55 1.499(4) . ?
C10 H10 0.9500 . ?
C21 C22 1.391(9) . ?
C21 N4A 1.417(16) . ?
C21 C22A 1.381(18) . ?
C43 C45 1.392(4) . ?
C43 C42 1.385(4) . ?
C43 C44 1.506(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.384(4) . ?
C64 C59 1.440(4) . ?
C64 C65 1.386(4) . ?
C64 C63 1.427(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C59 C60 1.428(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.354(4) . ?
C45 H45 0.9500 . ?
C56 H56 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.391(4) . ?
C66 C67 1.429(4) . ?
C42 H42 0.9500 . ?
C33 C34 1.387(4) . ?
C33 C32 1.430(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(4) . ?
C7 H7 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.358(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.425(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C67 1.349(5) . ?
C1 H1 0.9500 . ?
C35 C36 1.424(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.350(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.352(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.361(4) . ?
C67 H67 0.9500 . ?
C23 C25 1.377(7) . ?
C23 C24 1.499(8) . ?
C31 H31 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.412(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.378(7) . ?
C25 H25 0.9500 . ?
C61 H61 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.353(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N8 C4 1.324(6) . ?
N8 C6 1.460(7) . ?
N8 C5 1.421(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.418(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2 C4 1.187(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N8A C4A 1.22(3) . ?
N8A C6A 1.434(16) . ?
N8A C5A 1.484(17) . ?
C4A H4A 0.9500 . ?
C4A O2A 1.21(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.352(14) . ?
C26A N4A 1.387(16) . ?
C25A H25A 0.9500 . ?
C25A C23A 1.385(14) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.390(17) . ?
C23A C24A 1.443(16) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 158.2(2) . . ?
N1 Co1 N3 78.86(8) . . ?
N1 Co1 N6 100.06(8) . . ?
N1 Co1 N5 98.85(8) . . ?
N1 Co1 N4 79.4(2) . . ?
N1 Co1 N4A 78.3(5) . . ?
N2 Co1 N3 97.80(8) . . ?
N2 Co1 N1 176.60(9) . . ?
N2 Co1 N6 80.80(8) . . ?
N2 Co1 N5 80.43(8) . . ?
N2 Co1 N4 103.9(2) . . ?
N2 Co1 N4A 105.1(5) . . ?
N6 Co1 N3 95.21(8) . . ?
N6 Co1 N5 161.00(8) . . ?
N6 Co1 N4 86.1(3) . . ?
N5 Co1 N3 90.22(8) . . ?
N5 Co1 N4 95.6(3) . . ?
N4A Co1 N3 157.0(5) . . ?
N4A Co1 N6 86.0(9) . . ?
N4A Co1 N5 96.1(9) . . ?
C15 N3 Co1 113.02(15) . . ?
C10 N3 Co1 129.17(17) . . ?
C10 N3 C15 117.7(2) . . ?
C16 N1 Co1 120.15(16) . . ?
C20 N1 Co1 119.88(15) . . ?
C20 N1 C16 119.9(2) . . ?
C47 N2 Co1 119.79(16) . . ?
C47 N2 C51 120.5(2) . . ?
C51 N2 Co1 119.40(16) . . ?
C52 N6 Co1 113.28(16) . . ?
C57 N6 Co1 129.13(18) . . ?
C57 N6 C52 117.5(2) . . ?
C46 N5 Co1 113.72(16) . . ?
C41 N5 Co1 128.99(18) . . ?
C41 N5 C46 117.3(2) . . ?
C21 N4 Co1 108.2(5) . . ?
C21 N4 C26 117.7(6) . . ?
C26 N4 Co1 132.1(5) . . ?
C7 N9 C9 121.1(3) . . ?
C7 N9 C8 120.1(3) . . ?
C8 N9 C9 118.6(3) . . ?
N1 C16 C15 113.8(2) . . ?
N1 C16 C17 120.8(2) . . ?
C17 C16 C15 125.4(2) . . ?
N2 C47 C46 112.3(2) . . ?
N2 C47 C48 120.9(2) . . ?
C48 C47 C46 126.8(2) . . ?
N5 C46 C47 113.5(2) . . ?
N5 C46 C45 122.8(2) . . ?
C45 C46 C47 123.7(2) . . ?
N3 C15 C16 114.0(2) . . ?
N3 C15 C14 122.2(2) . . ?
C14 C15 C16 123.8(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C28 C27 C18 119.5(2) . . ?
C40 C27 C18 119.3(2) . . ?
C40 C27 C28 120.9(2) . . ?
N6 C52 C51 113.7(2) . . ?
N6 C52 C53 122.3(2) . . ?
C53 C52 C51 124.0(2) . . ?
N2 C51 C52 112.5(2) . . ?
N2 C51 C50 121.2(2) . . ?
C50 C51 C52 126.3(2) . . ?
C17 C18 C27 123.3(2) . . ?
C17 C18 C19 118.4(2) . . ?
C19 C18 C27 118.2(2) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C12 119.8(2) . . ?
C12 C14 H14 120.1 . . ?
C71 C58 C49 119.8(2) . . ?
C71 C58 C59 121.5(2) . . ?
C59 C58 C49 118.6(2) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.1(2) . . ?
C54 C53 H53 120.0 . . ?
C27 C28 C29 122.9(2) . . ?
C27 C28 C33 119.0(2) . . ?
C29 C28 C33 118.1(2) . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(2) . . ?
C49 C48 H48 120.3 . . ?
C1 N7 C3 121.0(3) . . ?
C1 N7 C2 122.4(3) . . ?
C3 N7 C2 116.6(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C14 C12 C13 121.1(2) . . ?
C11 C12 C14 117.4(2) . . ?
C11 C12 C13 121.5(2) . . ?
C58 C71 C70 122.9(2) . . ?
C58 C71 C66 118.8(2) . . ?
C70 C71 C66 118.4(2) . . ?
C48 C49 C58 121.5(2) . . ?
C48 C49 C50 119.0(2) . . ?
C50 C49 C58 119.4(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.1 . . ?
N1 C20 C19 121.4(2) . . ?
N1 C20 C21 114.3(2) . . ?
C19 C20 C21 124.3(2) . . ?
C51 C50 C49 119.0(2) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C27 C40 C39 122.5(2) . . ?
C27 C40 C35 119.1(2) . . ?
C39 C40 C35 118.5(2) . . ?
C53 C54 C55 120.1(3) . . ?
C56 C54 C53 117.1(2) . . ?
C56 C54 C55 122.8(2) . . ?
N3 C10 C11 123.1(2) . . ?
N3 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
N4 C21 C20 117.3(5) . . ?
N4 C21 C22 122.0(6) . . ?
C22 C21 C20 120.6(5) . . ?
N4A C21 C20 105.9(9) . . ?
C22A C21 C20 129.4(12) . . ?
C22A C21 N4A 124.5(14) . . ?
C45 C43 C44 121.1(3) . . ?
C42 C43 C45 117.4(2) . . ?
C42 C43 C44 121.4(2) . . ?
N6 C57 H57 118.5 . . ?
N6 C57 C56 123.0(2) . . ?
C56 C57 H57 118.5 . . ?
C65 C64 C59 119.4(3) . . ?
C65 C64 C63 122.4(3) . . ?
C63 C64 C59 118.2(3) . . ?
N5 C41 H41 118.7 . . ?
N5 C41 C42 122.6(2) . . ?
C42 C41 H41 118.7 . . ?
C58 C59 C64 118.8(2) . . ?
C58 C59 C60 123.3(2) . . ?
C60 C59 C64 117.9(3) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 C71 121.1(3) . . ?
C69 C70 H70 119.5 . . ?
C46 C45 C43 119.5(2) . . ?
C46 C45 H45 120.2 . . ?
C43 C45 H45 120.2 . . ?
C54 C56 H56 120.0 . . ?
C57 C56 C54 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.1(2) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C71 119.4(3) . . ?
C65 C66 C67 122.1(3) . . ?
C67 C66 C71 118.5(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C41 C42 H42 119.9 . . ?
C34 C33 C28 119.8(2) . . ?
C34 C33 C32 121.7(2) . . ?
C32 C33 C28 118.5(3) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(2) . . ?
C35 C34 H34 119.2 . . ?
O3 C7 N9 124.5(3) . . ?
O3 C7 H7 117.7 . . ?
N9 C7 H7 117.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(8) . . ?
C23 C22 H22 119.7 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
C70 C69 H69 119.7 . . ?
C70 C69 C68 120.6(3) . . ?
C68 C69 H69 119.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C69 C68 H68 119.8 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
O1 C1 N7 123.3(3) . . ?
O1 C1 H1 118.3 . . ?
N7 C1 H1 118.3 . . ?
C34 C35 C40 119.7(2) . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 C40 118.9(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 C64 121.7(3) . . ?
C62 C63 H63 119.1 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.5(3) . . ?
C61 C60 H60 119.2 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(3) . . ?
C68 C67 H67 119.5 . . ?
C22 C23 C24 122.6(7) . . ?
C25 C23 C22 115.9(7) . . ?
C25 C23 C24 121.4(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C63 C62 H62 119.8 . . ?
C63 C62 C61 120.4(3) . . ?
C61 C62 H62 119.8 . . ?
N4 C26 H26 118.6 . . ?
N4 C26 C25 122.9(7) . . ?
C25 C26 H26 118.6 . . ?
C23 C25 C26 120.9(7) . . ?
C23 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C60 C61 C62 120.3(3) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
N9 C9 H9A 109.5 . . ?
N9 C9 H9B 109.5 . . ?
N9 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 N8 C6 122.5(5) . . ?
C4 N8 C5 118.1(5) . . ?
C5 N8 C6 119.2(5) . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
N7 C3 H3A 109.5 . . ?
N7 C3 H3B 109.5 . . ?
N7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N7 C2 H2A 109.5 . . ?
N7 C2 H2B 109.5 . . ?
N7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N9 C8 H8A 109.5 . . ?
N9 C8 H8B 109.5 . . ?
N9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C4 H4 116.0 . . ?
O2 C4 N8 128.1(5) . . ?
O2 C4 H4 116.0 . . ?
N8 C6 H6A 109.5 . . ?
N8 C6 H6B 109.5 . . ?
N8 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 C5 H5A 109.5 . . ?
N8 C5 H5B 109.5 . . ?
N8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4A N8A C6A 115(2) . . ?
C4A N8A C5A 137(2) . . ?
C6A N8A C5A 107.4(14) . . ?
N8A C4A H4A 114.6 . . ?
O2A C4A N8A 131(3) . . ?
O2A C4A H4A 114.6 . . ?
N8A C6A H6AA 109.5 . . ?
N8A C6A H6AB 109.5 . . ?
N8A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N8A C5A H5AA 109.5 . . ?
N8A C5A H5AB 109.5 . . ?
N8A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C25A C26A H26A 118.6 . . ?
C25A C26A N4A 122.7(18) . . ?
N4A C26A H26A 118.6 . . ?
C26A C25A H25A 118.4 . . ?
C26A C25A C23A 123.3(17) . . ?
C23A C25A H25A 118.4 . . ?
C21 N4A Co1 121.0(13) . . ?
C26A N4A Co1 124.1(12) . . ?
C26A N4A C21 113.5(15) . . ?
C21 C22A H22A 120.5 . . ?
C21 C22A C23A 119(2) . . ?
C23A C22A H22A 120.5 . . ?
C25A C23A C22A 116.8(18) . . ?
C25A C23A C24A 128.1(17) . . ?
C22A C23A C24A 115.0(17) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C15 C16 -3.4(3) . . . . ?
Co1 N3 C15 C14 175.58(19) . . . . ?
Co1 N3 C10 C11 -173.71(19) . . . . ?
Co1 N1 C16 C15 4.0(3) . . . . ?
Co1 N1 C16 C17 -175.40(17) . . . . ?
Co1 N1 C20 C19 176.29(19) . . . . ?
Co1 N1 C20 C21 -4.9(3) . . . . ?
Co1 N2 C47 C46 5.6(3) . . . . ?
Co1 N2 C47 C48 -172.42(19) . . . . ?
Co1 N2 C51 C52 -6.8(3) . . . . ?
Co1 N2 C51 C50 171.00(19) . . . . ?
Co1 N6 C52 C51 -0.9(3) . . . . ?
Co1 N6 C52 C53 177.2(2) . . . . ?
Co1 N6 C57 C56 -176.2(2) . . . . ?
Co1 N5 C46 C47 -0.1(3) . . . . ?
Co1 N5 C46 C45 178.51(19) . . . . ?
Co1 N5 C41 C42 -177.78(19) . . . . ?
Co1 N4 C21 C20 -9.9(8) . . . . ?
Co1 N4 C21 C22 166.7(11) . . . . ?
Co1 N4 C26 C25 -161.6(8) . . . . ?
N3 Co1 N2 C47 84.39(19) . . . . ?
N3 Co1 N2 C51 -89.06(19) . . . . ?
N3 C15 C14 C12 -1.1(4) . . . . ?
N1 C16 C15 N3 0.0(3) . . . . ?
N1 C16 C15 C14 -178.9(2) . . . . ?
N1 C16 C17 C18 -2.0(4) . . . . ?
N1 C20 C19 C18 0.2(4) . . . . ?
N1 C20 C21 N4 10.4(7) . . . . ?
N1 C20 C21 C22 -166.2(11) . . . . ?
N1 C20 C21 N4A 8.0(13) . . . . ?
N1 C20 C21 C22A -167(3) . . . . ?
N2 C47 C46 N5 -3.2(3) . . . . ?
N2 C47 C46 C45 178.1(2) . . . . ?
N2 C47 C48 C49 1.7(4) . . . . ?
N2 C51 C50 C49 1.1(4) . . . . ?
N6 Co1 N2 C47 178.4(2) . . . . ?
N6 Co1 N2 C51 4.99(18) . . . . ?
N6 C52 C51 N2 4.7(3) . . . . ?
N6 C52 C51 C50 -172.9(2) . . . . ?
N6 C52 C53 C54 0.1(4) . . . . ?
N6 C57 C56 C54 -0.7(4) . . . . ?
N5 Co1 N2 C47 -4.51(18) . . . . ?
N5 Co1 N2 C51 -178.0(2) . . . . ?
N5 C46 C45 C43 -0.2(4) . . . . ?
N5 C41 C42 C43 -1.4(4) . . . . ?
N4 Co1 N2 C47 -97.9(4) . . . . ?
N4 Co1 N2 C51 88.6(4) . . . . ?
N4 C21 C22 C23 -2(2) . . . . ?
N4 C26 C25 C23 -0.5(12) . . . . ?
C16 N1 C20 C19 -2.0(4) . . . . ?
C16 N1 C20 C21 176.8(2) . . . . ?
C16 C15 C14 C12 177.7(2) . . . . ?
C16 C17 C18 C27 -179.3(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C47 N2 C51 C52 179.8(2) . . . . ?
C47 N2 C51 C50 -2.4(4) . . . . ?
C47 C46 C45 C43 178.3(2) . . . . ?
C47 C48 C49 C58 173.8(2) . . . . ?
C47 C48 C49 C50 -2.9(4) . . . . ?
C46 N5 C41 C42 2.5(4) . . . . ?
C46 C47 C48 C49 -176.0(2) . . . . ?
C15 N3 C10 C11 1.7(4) . . . . ?
C15 C16 C17 C18 178.8(2) . . . . ?
C15 C14 C12 C11 1.7(4) . . . . ?
C15 C14 C12 C13 -177.8(2) . . . . ?
C17 C16 C15 N3 179.3(2) . . . . ?
C17 C16 C15 C14 0.4(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C27 C18 C19 C20 -179.8(2) . . . . ?
C27 C28 C29 C30 -177.4(2) . . . . ?
C27 C28 C33 C34 -2.2(4) . . . . ?
C27 C28 C33 C32 176.3(2) . . . . ?
C27 C40 C39 C38 179.0(3) . . . . ?
C27 C40 C35 C34 -1.8(4) . . . . ?
C27 C40 C35 C36 -180.0(3) . . . . ?
C52 N6 C57 C56 -0.3(4) . . . . ?
C52 C51 C50 C49 178.6(2) . . . . ?
C52 C53 C54 C56 -1.1(4) . . . . ?
C52 C53 C54 C55 179.8(3) . . . . ?
C51 N2 C47 C46 179.0(2) . . . . ?
C51 N2 C47 C48 1.0(4) . . . . ?
C51 C52 C53 C54 178.0(2) . . . . ?
C18 C27 C28 C29 6.6(3) . . . . ?
C18 C27 C28 C33 -172.3(2) . . . . ?
C18 C27 C40 C39 -4.2(4) . . . . ?
C18 C27 C40 C35 174.3(2) . . . . ?
C14 C12 C11 C10 -0.6(4) . . . . ?
C58 C71 C70 C69 177.9(3) . . . . ?
C58 C71 C66 C65 1.5(4) . . . . ?
C58 C71 C66 C67 -177.6(2) . . . . ?
C58 C49 C50 C51 -175.2(2) . . . . ?
C58 C59 C60 C61 179.8(3) . . . . ?
C53 C52 C51 N2 -173.4(2) . . . . ?
C53 C52 C51 C50 9.0(4) . . . . ?
C53 C54 C56 C57 1.4(4) . . . . ?
C28 C27 C18 C17 -101.8(3) . . . . ?
C28 C27 C18 C19 78.8(3) . . . . ?
C28 C27 C40 C39 -178.2(2) . . . . ?
C28 C27 C40 C35 0.2(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C28 C33 C34 C35 0.7(4) . . . . ?
C28 C33 C32 C31 1.9(4) . . . . ?
C48 C47 C46 N5 174.6(2) . . . . ?
C48 C47 C46 C45 -4.0(4) . . . . ?
C48 C49 C50 C51 1.6(4) . . . . ?
C29 C28 C33 C34 178.9(2) . . . . ?
C29 C28 C33 C32 -2.6(4) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C12 C11 C10 N3 -1.1(4) . . . . ?
C71 C58 C49 C48 101.6(3) . . . . ?
C71 C58 C49 C50 -81.7(3) . . . . ?
C71 C58 C59 C64 -1.4(4) . . . . ?
C71 C58 C59 C60 177.3(2) . . . . ?
C71 C70 C69 C68 0.0(4) . . . . ?
C71 C66 C67 C68 -0.6(4) . . . . ?
C49 C58 C71 C70 -2.6(4) . . . . ?
C49 C58 C71 C66 177.2(2) . . . . ?
C49 C58 C59 C64 -178.6(2) . . . . ?
C49 C58 C59 C60 0.1(4) . . . . ?
C20 N1 C16 C15 -177.7(2) . . . . ?
C20 N1 C16 C17 2.9(3) . . . . ?
C20 C21 C22 C23 174.9(11) . . . . ?
C20 C21 N4A Co1 -9(2) . . . . ?
C20 C21 N4A C26A -175.4(16) . . . . ?
C20 C21 C22A C23A 172(2) . . . . ?
C19 C20 C21 N4 -170.8(6) . . . . ?
C19 C20 C21 C22 12.5(11) . . . . ?
C19 C20 C21 N4A -173.2(13) . . . . ?
C19 C20 C21 C22A 12(3) . . . . ?
C40 C27 C18 C17 84.1(3) . . . . ?
C40 C27 C18 C19 -95.3(3) . . . . ?
C40 C27 C28 C29 -179.4(2) . . . . ?
C40 C27 C28 C33 1.7(4) . . . . ?
C40 C39 C38 C37 1.0(5) . . . . ?
C40 C35 C36 C37 0.9(5) . . . . ?
C10 N3 C15 C16 -179.5(2) . . . . ?
C10 N3 C15 C14 -0.6(4) . . . . ?
C21 N4 C26 C25 0.2(13) . . . . ?
C21 C20 C19 C18 -178.5(2) . . . . ?
C21 C22 C23 C25 1(2) . . . . ?
C21 C22 C23 C24 -176.5(13) . . . . ?
C21 C22A C23A C25A 2(5) . . . . ?
C21 C22A C23A C24A -176(3) . . . . ?
C57 N6 C52 C51 -177.5(2) . . . . ?
C57 N6 C52 C53 0.6(4) . . . . ?
C64 C59 C60 C61 -1.4(4) . . . . ?
C64 C65 C66 C71 -1.6(4) . . . . ?
C64 C65 C66 C67 177.5(3) . . . . ?
C64 C63 C62 C61 -0.3(5) . . . . ?
C41 N5 C46 C47 179.6(2) . . . . ?
C41 N5 C46 C45 -1.7(4) . . . . ?
C59 C58 C71 C70 -179.8(2) . . . . ?
C59 C58 C71 C66 0.0(4) . . . . ?
C59 C58 C49 C48 -81.2(3) . . . . ?
C59 C58 C49 C50 95.5(3) . . . . ?
C59 C64 C65 C66 0.2(4) . . . . ?
C59 C64 C63 C62 -0.4(4) . . . . ?
C59 C60 C61 C62 0.7(5) . . . . ?
C70 C71 C66 C65 -178.7(2) . . . . ?
C70 C71 C66 C67 2.1(4) . . . . ?
C70 C69 C68 C67 1.6(5) . . . . ?
C45 C43 C42 C41 -0.6(4) . . . . ?
C65 C64 C59 C58 1.4(4) . . . . ?
C65 C64 C59 C60 -177.4(3) . . . . ?
C65 C64 C63 C62 178.2(3) . . . . ?
C65 C66 C67 C68 -179.7(3) . . . . ?
C66 C71 C70 C69 -1.8(4) . . . . ?
C42 C43 C45 C46 1.3(4) . . . . ?
C33 C28 C29 C30 1.5(4) . . . . ?
C33 C34 C35 C40 1.3(4) . . . . ?
C33 C34 C35 C36 179.5(3) . . . . ?
C33 C32 C31 C30 0.1(5) . . . . ?
C34 C33 C32 C31 -179.6(3) . . . . ?
C34 C35 C36 C37 -177.3(3) . . . . ?
C44 C43 C45 C46 -179.4(2) . . . . ?
C44 C43 C42 C41 -179.9(3) . . . . ?
C22 C23 C25 C26 -0.3(13) . . . . ?
C39 C40 C35 C34 176.7(3) . . . . ?
C39 C40 C35 C36 -1.5(4) . . . . ?
C39 C38 C37 C36 -1.7(6) . . . . ?
C69 C68 C67 C66 -1.3(4) . . . . ?
C13 C12 C11 C10 178.9(3) . . . . ?
C35 C40 C39 C38 0.6(4) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C55 C54 C56 C57 -179.5(3) . . . . ?
C32 C33 C34 C35 -177.8(3) . . . . ?
C63 C64 C59 C58 -180.0(2) . . . . ?
C63 C64 C59 C60 1.2(4) . . . . ?
C63 C64 C65 C66 -178.4(3) . . . . ?
C63 C62 C61 C60 0.2(5) . . . . ?
C26 N4 C21 C20 -175.8(6) . . . . ?
C26 N4 C21 C22 0.8(16) . . . . ?
C9 N9 C7 O3 177.6(3) . . . . ?
C3 N7 C1 O1 -179.2(3) . . . . ?
C2 N7 C1 O1 -0.9(5) . . . . ?
C24 C23 C25 C26 177.5(8) . . . . ?
C8 N9 C7 O3 2.6(5) . . . . ?
C6 N8 C4 O2 174.0(6) . . . . ?
C5 N8 C4 O2 -0.4(9) . . . . ?
C6A N8A C4A O2A -175(3) . . . . ?
C5A N8A C4A O2A 12(5) . . . . ?
C26A C25A C23A C22A 0(3) . . . . ?
C26A C25A C23A C24A 178(2) . . . . ?
C25A C26A N4A Co1 -164.7(19) . . . . ?
C25A C26A N4A C21 2(3) . . . . ?
N4A Co1 N2 C47 -98.3(9) . . . . ?
N4A Co1 N2 C51 88.2(9) . . . . ?
N4A C21 C22A C23A -2(5) . . . . ?
N4A C26A C25A C23A -2(3) . . . . ?
C22A C21 N4A Co1 167(3) . . . . ?
C22A C21 N4A C26A 0(4) . . . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2451737'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H46 Co N6, C4 H10 O, 2(B F4), 0.8(C H4 O), H2 O'
_chemical_formula_sum            'C66.80 H61.20 B2 Co F8 N6 O2.80'
_chemical_formula_weight         1225.36
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.022(7)
_cell_length_b                   24.317(13)
_cell_length_c                   20.685(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.302(12)
_cell_angle_gamma                90
_cell_volume                     6254(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    270.0
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1965 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2542
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      270.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5696
_reflns_number_total             8972
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     863
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.039
_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)+(0.0645P)²+4.0472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1489
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1-O5
 1.4 with sigma of 0.002
 C3B-C2B
 1.42 with sigma of 0.02
 O6-C7
 1.4 with sigma of 0.01
 F12-B3 = F10-B3
 1.3 with sigma of 0.002
 F9-B3 = F11-B3
 1.3 with sigma of 0.002
 F9-B3 = B3-F11
 1.3 with sigma of 0.02
 F9-B3 = B3-F10
 1.3 with sigma of 0.02
 F9-B3 = B3-F12
 1.3 with sigma of 0.02
 F10-B3 = B3-F11
 1.3 with sigma of 0.02
 F11-B3 = B3-F12
 1.3 with sigma of 0.02
 F11-B3 = B3-F9
 1.3 with sigma of 0.02
 F12-B3 = B3-F9
 1.3 with sigma of 0.02
 B4-F13 = B4-F14 = B4-F15 = B4-F16
 1.42 with sigma of 0.02
 F9-F11
 2.123 with sigma of 0.04
 F9-F10
 2.123 with sigma of 0.04
 F9-F12
 2.252 with sigma of 0.04
 F10-F11
 1.838 with sigma of 0.04
 F11-F12
 1.838 with sigma of 0.04
 F11-F9
 1.838 with sigma of 0.04
 F12-F9
 2.511 with sigma of 0.04
 C3B-C2B \\sim C3A-C2A
 with sigma of 0.02
 O1-C3B \\sim O1-C3A
 with sigma of 0.02
 B4-F13 \\sim B4-F14 \\sim B4-F15 \\sim B4-F16
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F16 \\sim F16-F13 \\sim F14-F16 \\sim F13-F15
 with sigma of 0.04
 F5B-B2B \\sim F5A-B2A \\sim F8B-B2B \\sim F8A-B2A \\sim F7B-B2B \\sim F7A-B2A
\\sim F6B-B2B \\sim F6A-B2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3B \\sim C2B \\sim C3A \\sim C2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
B4 \\sim F13 \\sim F14 \\sim F15 \\sim F16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F12 \\sim F14 \\sim F9 \\sim F11 \\sim F13 \\sim F10 \\sim F15 \\sim F16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36B \\sim C23B \\sim C24B \\sim C35B \\sim C29B \\sim C31B \\sim C25B \\sim
C30B \\sim C34B \\sim C28B \\sim C27B \\sim C26B \\sim C33B \\sim C32B \\sim
C36A \\sim C23A \\sim C24A \\sim C35A \\sim C29A \\sim C31A \\sim C25A \\sim
C30A \\sim C34A \\sim C28A \\sim C27A \\sim C26A \\sim C33A \\sim C32A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F5B \\sim F5A \\sim F7B \\sim F7A \\sim F8B \\sim F8A \\sim F6B \\sim F6A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
B2B \\sim B2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B3) \\sim Ueq, Uanis(B4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2A) \\sim Ueq, Uanis(B2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 B4, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C36B)=Sof(C23B)=Sof(C24B)=Sof(C35B)=Sof(H35B)=Sof(C29B)=Sof(C31B)=
 Sof(C25B)=Sof(H25B)=Sof(C30B)=Sof(H30B)=Sof(C34B)=Sof(H34B)=Sof(C28B)=
 Sof(H28B)=Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=Sof(C33B)=Sof(H33B)=
 Sof(C32B)=Sof(H32B)=1-FVAR(1)
 Sof(C36A)=Sof(C23A)=Sof(C24A)=Sof(C35A)=Sof(H35A)=Sof(C29A)=Sof(C31A)=
 Sof(C25A)=Sof(H25A)=Sof(C30A)=Sof(H30A)=Sof(C34A)=Sof(H34A)=Sof(C28A)=
 Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C33A)=Sof(H33A)=
 Sof(C32A)=Sof(H32A)=FVAR(1)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=1-FVAR(2)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
 Fixed Sof: F12(0.25) F11(0.25) F9(0.25) F10(0.25) B3(0.25) F5B(0.25)
 F7B(0.25) F6B(0.25) B2B(0.25) F8B(0.25) O5(0.5) H5(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) O2(0.4) H2A(0.4) H2B(0.4) B4(0.25) F13(0.25) F14(0.25)
 F15(0.25) F16(0.25) O4(0.35) H4C(0.35) H4D(0.35) O3(0.25) H3A(0.25) H3B(0.25)
 B2A(0.25) F5A(0.25) F7A(0.25) F6A(0.25) F8A(0.25) O6(0.3) H6(0.3) C7(0.3)
 H7A(0.3) H7B(0.3) H7C(0.3)
6.a Riding coordinates:
 C3B(H3BA,H3BB), O5(H5), O2(H2A,H2B), O4(H4C,H4D), O3(H3A,H3B), C2A(H2AA,H2AB,
 H2AC), O6(H6), C7(H7A,H7B,H7C)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3A(H3AA,H3AB)
6.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C18(H18), C44(H44), C49(H49), C53(H53), C3(H3), C41(H41), C2(H2),
 C10(H10), C37(H37), C61(H61), C22(H22), C52(H52), C21(H21), C66(H66), C65(H65),
  C38(H38), C35B(H35B), C63(H63), C59(H59), C56(H56), C64(H64), C58(H58),
 C25B(H25B), C57(H57), C30B(H30B), C34B(H34B), C28B(H28B), C27B(H27B),
 C26B(H26B), C33B(H33B), C32B(H32B), C35A(H35A), C25A(H25A), C30A(H30A),
 C34A(H34A), C28A(H28A), C27A(H27A), C26A(H26A), C33A(H33A), C32A(H32A)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C51(H51A,H51B,H51C), C40(H40A,H40B,
 H40C), C5(H5A,H5B,H5C), C2B(H2BA,H2BB,H2BC), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31652(4) 0.45104(2) 0.24902(3) 0.04435(18) Uani 1 1 d . . . . .
N1 N 0.1889(2) 0.49893(12) 0.22988(15) 0.0438(7) Uani 1 1 d . . . . .
N6 N 0.2833(2) 0.39163(12) 0.17321(15) 0.0469(8) Uani 1 1 d . . . . .
N2 N 0.4525(2) 0.41064(11) 0.27143(14) 0.0422(7) Uani 1 1 d . . . . .
N5 N 0.4083(2) 0.49392(12) 0.33459(15) 0.0512(8) Uani 1 1 d . . . . .
N3 N 0.2220(2) 0.41146(12) 0.30236(15) 0.0491(8) Uani 1 1 d . . . . .
N4 N 0.3468(3) 0.50873(13) 0.17959(16) 0.0559(9) Uani 1 1 d . . . . .
C47 C 0.4641(3) 0.36847(14) 0.23222(18) 0.0437(9) Uani 1 1 d . . . . .
C48 C 0.3644(3) 0.35538(15) 0.17755(18) 0.0445(9) Uani 1 1 d . . . . .
C12 C 0.1155(3) 0.49096(14) 0.26332(19) 0.0462(9) Uani 1 1 d . . . . .
C16 C 0.1805(3) 0.54275(15) 0.18861(18) 0.0449(9) Uani 1 1 d . . . . .
C17 C 0.2671(3) 0.54587(15) 0.15568(19) 0.0465(9) Uani 1 1 d . . . . .
C11 C 0.1370(3) 0.44142(14) 0.30717(18) 0.0452(9) Uani 1 1 d . . . . .
C46 C 0.5635(3) 0.34447(15) 0.2405(2) 0.0511(10) Uani 1 1 d . . . . .
H46 H 0.570180 0.315033 0.213323 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5114(3) 0.47579(15) 0.35945(19) 0.0482(10) Uani 1 1 d . . . . .
C45 C 0.6532(3) 0.36455(15) 0.2895(2) 0.0514(10) Uani 1 1 d . . . . .
C62 C 0.9045(3) 0.27368(18) 0.3281(3) 0.0682(13) Uani 1 1 d . . . . .
C43 C 0.5377(3) 0.42893(15) 0.32131(19) 0.0454(9) Uani 1 1 d . . . . .
C18 C 0.2675(3) 0.58195(16) 0.1047(2) 0.0541(10) Uani 1 1 d . . . . .
H18 H 0.211465 0.606979 0.089671 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6395(3) 0.40675(15) 0.3313(2) 0.0534(10) Uani 1 1 d . . . . .
H44 H 0.697878 0.420069 0.365574 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3545(3) 0.31216(16) 0.1331(2) 0.0551(11) Uani 1 1 d . . . . .
H49 H 0.411196 0.287605 0.138410 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1057(3) 0.38074(16) 0.3910(2) 0.0538(10) Uani 1 1 d . . . . .
C19 C 0.3504(3) 0.58165(17) 0.0751(2) 0.0599(11) Uani 1 1 d . . . . .
C53 C 0.1938(3) 0.38511(18) 0.1216(2) 0.0566(11) Uani 1 1 d . . . . .
H53 H 0.137734 0.409971 0.116812 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0317(3) 0.52751(17) 0.2567(2) 0.0553(11) Uani 1 1 d . . . . .
C54 C 0.7607(3) 0.34205(16) 0.2911(2) 0.0554(11) Uani 1 1 d . . . . .
C67 C 0.8080(3) 0.29938(17) 0.3350(2) 0.0591(11) Uani 1 1 d . . . . .
C3 C 0.1885(3) 0.34888(16) 0.3832(2) 0.0573(11) Uani 1 1 d . . . . .
H3 H 0.206503 0.316247 0.407355 0.069 Uiso 1 1 calc R U . . .
C41 C 0.5827(3) 0.49979(17) 0.4150(2) 0.0590(11) Uani 1 1 d . . . . .
H41 H 0.652511 0.486316 0.431242 0.071 Uiso 1 1 calc R U . . .
C50 C 0.2609(4) 0.30508(18) 0.0805(2) 0.0607(12) Uani 1 1 d . . . . .
C2 C 0.2447(3) 0.36504(16) 0.3399(2) 0.0573(11) Uani 1 1 d . . . . .
H2 H 0.301067 0.343026 0.336139 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0789(3) 0.42745(16) 0.35072(19) 0.0523(10) Uani 1 1 d . . . . .
H10 H 0.021602 0.449355 0.353109 0.063 Uiso 1 1 calc R U . . .
C15 C 0.0986(3) 0.58053(17) 0.1807(2) 0.0554(11) Uani 1 1 d . . . . .
C37 C 0.3787(3) 0.53603(17) 0.3665(2) 0.0664(12) Uani 1 1 d . . . . .
H37 H 0.308053 0.548389 0.350471 0.080 Uiso 1 1 calc R U . . .
C61 C 0.9476(3) 0.2930(2) 0.2788(3) 0.0759(15) Uani 1 1 d . . . . .
H61 H 1.008520 0.275678 0.273758 0.091 Uiso 1 1 calc R U . . .
C36B C -0.159(2) 0.6103(9) 0.1429(10) 0.068(3) Uani 0.525(12) 1 d . U P A 2
C60 C 0.9046(3) 0.3367(2) 0.2366(3) 0.0712(13) Uani 1 1 d . . . . .
C55 C 0.8091(3) 0.36228(18) 0.2435(2) 0.0619(12) Uani 1 1 d . . . . .
C22 C 0.4277(4) 0.50909(19) 0.1520(2) 0.0731(13) Uani 1 1 d . . . . .
H22 H 0.483504 0.484081 0.167958 0.088 Uiso 1 1 calc R U . . .
C52 C 0.1809(3) 0.3433(2) 0.0752(2) 0.0666(12) Uani 1 1 d . . . . .
H52 H 0.117349 0.340866 0.039719 0.080 Uiso 1 1 calc R U . . .
C23B C -0.070(3) 0.6136(18) 0.2043(17) 0.067(3) Uani 0.525(12) 1 d . U P A 2
C21 C 0.4323(4) 0.54468(19) 0.1010(2) 0.0721(13) Uani 1 1 d . . . . .
H21 H 0.491003 0.543682 0.084118 0.087 Uiso 1 1 calc R U . . .
C24B C -0.0682(17) 0.6511(10) 0.2529(10) 0.074(3) Uani 0.525(12) 1 d . U P A 2
O1 O 0.5899(4) 0.21697(18) 0.1860(2) 0.1353(15) Uani 1 1 d D . . . .
C66 C 0.7654(4) 0.28027(18) 0.3862(2) 0.0706(13) Uani 1 1 d . . . . .
H66 H 0.702332 0.295713 0.390397 0.085 Uiso 1 1 calc R U . . .
C65 C 0.8151(4) 0.2396(2) 0.4295(3) 0.0856(15) Uani 1 1 d . . . . .
H65 H 0.787174 0.228100 0.463778 0.103 Uiso 1 1 calc R U . . .
C9 C 0.0485(4) 0.36751(18) 0.4425(2) 0.0721(13) Uani 1 1 d . . . . .
H9A H 0.056749 0.329111 0.453592 0.108 Uiso 1 1 calc R U . . .
H9B H -0.026573 0.376029 0.424083 0.108 Uiso 1 1 calc R U . . .
H9C H 0.078728 0.388952 0.482619 0.108 Uiso 1 1 calc R U . . .
C38 C 0.4466(4) 0.56201(18) 0.4214(2) 0.0722(13) Uani 1 1 d . . . . .
H38 H 0.422124 0.591572 0.441232 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5509(4) 0.54433(18) 0.4471(2) 0.0662(12) Uani 1 1 d . . . . .
C35B C -0.165(2) 0.5692(7) 0.0919(12) 0.073(3) Uani 0.525(12) 1 d . U P A 2
H35B H -0.108210 0.544723 0.097414 0.087 Uiso 0.525(12) 1 calc R U P A 2
C63 C 0.9518(4) 0.2310(2) 0.3738(3) 0.0831(16) Uani 1 1 d . . . . .
H63 H 1.013546 0.213930 0.369900 0.100 Uiso 1 1 calc R U . . .
C59 C 0.9515(4) 0.3576(3) 0.1874(3) 0.0866(16) Uani 1 1 d . U . . .
H59 H 1.012539 0.340593 0.182177 0.104 Uiso 1 1 calc R U . . .
C20 C 0.3507(4) 0.6204(2) 0.0181(2) 0.0854(15) Uani 1 1 d . . . . .
H20A H 0.277981 0.627787 -0.008508 0.128 Uiso 1 1 calc R U . . .
H20B H 0.389043 0.603868 -0.010003 0.128 Uiso 1 1 calc R U . . .
H20C H 0.385210 0.654218 0.036555 0.128 Uiso 1 1 calc R U . . .
C29B C -0.1599(13) 0.6895(6) 0.2424(8) 0.074(2) Uani 0.525(12) 1 d . U P A 2
C56 C 0.7679(4) 0.4080(2) 0.2007(3) 0.0753(13) Uani 1 1 d . . . . .
H56 H 0.705989 0.425526 0.203805 0.090 Uiso 1 1 calc R U . . .
C64 C 0.9102(4) 0.2147(2) 0.4222(3) 0.0888(17) Uani 1 1 d . . . . .
H64 H 0.943690 0.186696 0.451563 0.107 Uiso 1 1 calc R U . . .
C51 C 0.2476(4) 0.2577(2) 0.0312(2) 0.0991(18) Uani 1 1 d . . . . .
H51A H 0.310513 0.254963 0.016238 0.149 Uiso 1 1 calc R U . . .
H51B H 0.185701 0.264110 -0.007137 0.149 Uiso 1 1 calc R U . . .
H51C H 0.238179 0.224141 0.053098 0.149 Uiso 1 1 calc R U . . .
C31B C -0.2471(14) 0.6458(6) 0.1344(8) 0.073(3) Uani 0.525(12) 1 d . U P A 2
C58 C 0.9099(5) 0.4013(3) 0.1483(3) 0.1020(18) Uani 1 1 d . U . . .
H58 H 0.942060 0.414563 0.116824 0.122 Uiso 1 1 calc R U . . .
C25B C 0.0159(15) 0.6566(7) 0.3122(10) 0.082(3) Uani 0.525(12) 1 d . U P A 2
H25B H 0.075534 0.633837 0.318874 0.098 Uiso 0.525(12) 1 calc R U P A 2
C57 C 0.8167(4) 0.4265(2) 0.1559(3) 0.0936(16) Uani 1 1 d . . . . .
H57 H 0.787956 0.456768 0.129132 0.112 Uiso 1 1 calc R U . . .
C30B C -0.2436(12) 0.6842(6) 0.1832(8) 0.073(3) Uani 0.525(12) 1 d . U P A 2
H30B H -0.301321 0.708385 0.176140 0.088 Uiso 0.525(12) 1 calc R U P A 2
C40 C 0.6290(4) 0.5723(2) 0.5068(2) 0.0907(16) Uani 1 1 d . . . . .
H40A H 0.684191 0.546748 0.529468 0.136 Uiso 1 1 calc R U . . .
H40B H 0.591465 0.584638 0.537666 0.136 Uiso 1 1 calc R U . . .
H40C H 0.660945 0.603216 0.491323 0.136 Uiso 1 1 calc R U . . .
C34B C -0.2525(15) 0.5652(6) 0.0353(10) 0.082(3) Uani 0.525(12) 1 d . U P A 2
H34B H -0.255299 0.538603 0.002579 0.098 Uiso 0.525(12) 1 calc R U P A 2
C28B C -0.1575(12) 0.7266(6) 0.2941(8) 0.085(3) Uani 0.525(12) 1 d . U P A 2
H28B H -0.213814 0.751357 0.289172 0.102 Uiso 0.525(12) 1 calc R U P A 2
C27B C -0.0730(13) 0.7268(7) 0.3520(9) 0.089(3) Uani 0.525(12) 1 d . U P A 2
H27B H -0.075981 0.750529 0.386693 0.107 Uiso 0.525(12) 1 calc R U P A 2
C26B C 0.0149(12) 0.6945(6) 0.3619(9) 0.093(3) Uani 0.525(12) 1 d . U P A 2
H26B H 0.072922 0.697724 0.400891 0.112 Uiso 0.525(12) 1 calc R U P A 2
C3B C 0.544(3) 0.1715(12) 0.2172(19) 0.155(6) Uani 0.290(13) 1 d D U P B 2
H3BA H 0.583384 0.140328 0.207000 0.186 Uiso 0.290(13) 1 d R U P B 2
H3BB H 0.578608 0.178570 0.264875 0.186 Uiso 0.290(13) 1 d R U P B 2
C5 C 0.6687(9) 0.2597(4) 0.1085(4) 0.212(5) Uani 1 1 d . . . . .
H5A H 0.711640 0.252052 0.079029 0.318 Uiso 1 1 calc R U . . .
H5B H 0.692127 0.293506 0.132222 0.318 Uiso 1 1 calc R U . . .
H5C H 0.594574 0.262830 0.082252 0.318 Uiso 1 1 calc R U . . .
C4 C 0.6805(7) 0.2155(4) 0.1567(5) 0.179(4) Uani 1 1 d . . . . .
H4A H 0.748034 0.219400 0.192370 0.215 Uiso 1 1 calc R U . . .
H4B H 0.681225 0.180481 0.134369 0.215 Uiso 1 1 calc R U . . .
F12 F 0.8455(18) 0.4259(7) 0.4819(12) 0.135(6) Uani 0.25 1 d D U P C 1
F11 F 0.9799(15) 0.4711(10) 0.5476(14) 0.167(7) Uani 0.25 1 d D U P C 1
F9 F 0.8530(18) 0.5205(6) 0.4938(10) 0.149(7) Uani 0.25 1 d D U P C 1
C2B C 0.448(2) 0.1451(13) 0.2201(16) 0.168(8) Uani 0.290(13) 1 d D U P B 2
H2BA H 0.411073 0.129857 0.176507 0.252 Uiso 0.290(13) 1 calc R U P B 2
H2BB H 0.402201 0.171453 0.232501 0.252 Uiso 0.290(13) 1 calc R U P B 2
H2BC H 0.465377 0.116167 0.253153 0.252 Uiso 0.290(13) 1 calc R U P B 2
C33B C -0.3382(13) 0.6027(6) 0.0281(8) 0.086(3) Uani 0.525(12) 1 d . U P A 2
H33B H -0.397846 0.599668 -0.009913 0.103 Uiso 0.525(12) 1 calc R U P A 2
C32B C -0.3380(12) 0.6432(6) 0.0744(8) 0.080(3) Uani 0.525(12) 1 d . U P A 2
H32B H -0.394588 0.668083 0.067193 0.096 Uiso 0.525(12) 1 calc R U P A 2
F10 F 0.8312(19) 0.4455(8) 0.5553(12) 0.170(6) Uani 0.25 1 d D U P C 1
B3 B 0.8774(14) 0.4707(6) 0.5161(10) 0.111(12) Uani 0.25 1 d D U P C 1
F5B F 0.034(5) 0.4899(16) 0.0679(18) 0.085(7) Uani 0.25 1 d D U P D -2
F7B F -0.010(5) 0.4232(15) -0.007(2) 0.081(6) Uani 0.25 1 d D U P D -2
F6B F -0.114(2) 0.4820(9) 0.0186(11) 0.114(6) Uani 0.25 1 d D U P D -2
B2B B -0.020(2) 0.4786(18) 0.001(2) 0.098(8) Uani 0.25 1 d D U P D -2
F8B F -0.034(5) 0.501(2) -0.062(3) 0.100(7) Uani 0.25 1 d D U P D -2
O5 O 0.2408(10) 0.0362(6) 0.2029(7) 0.143(4) Uani 0.5 1 d D U P E 1
H5 H 0.271674 0.060405 0.188251 0.214 Uiso 0.5 1 d R U P E 1
C1 C 0.1530(12) 0.0201(8) 0.1486(8) 0.153(6) Uani 0.5 1 d D U P E 1
H1A H 0.168846 0.026632 0.106826 0.230 Uiso 0.5 1 calc R U P E 1
H1B H 0.090718 0.041036 0.149222 0.230 Uiso 0.5 1 calc R U P E 1
H1C H 0.139092 -0.018301 0.152575 0.230 Uiso 0.5 1 calc R U P E 1
O2 O 0.3151(10) 0.1213(5) 0.1436(6) 0.151(4) Uani 0.4 1 d . U P F 1
H2A H 0.295084 0.150444 0.159110 0.227 Uiso 0.4 1 d R U P F 1
H2B H 0.299043 0.123572 0.100709 0.227 Uiso 0.4 1 d R U P F 1
C14 C 0.0227(3) 0.57298(16) 0.2147(2) 0.0548(10) Uani 1 1 d . . . . .
H15 H 0.093(3) 0.6097(14) 0.1533(17) 0.047(11) Uiso 1 1 d . . . . .
H13 H -0.020(3) 0.5214(15) 0.2782(18) 0.060(12) Uiso 1 1 d . . . . .
B4 B 0.8816(14) 0.4534(7) 0.5307(9) 0.093(6) Uani 0.25 1 d D U P G 2
F13 F 0.9912(15) 0.4507(10) 0.5650(13) 0.145(7) Uani 0.25 1 d D U P G 2
F14 F 0.8633(19) 0.4941(9) 0.4810(10) 0.146(5) Uani 0.25 1 d D U P G 2
F15 F 0.837(2) 0.4036(7) 0.5063(12) 0.179(7) Uani 0.25 1 d D U P G 2
F16 F 0.8231(16) 0.4694(7) 0.5731(10) 0.141(5) Uani 0.25 1 d D U P G 2
O4 O 0.2153(13) 0.0727(7) 0.1499(11) 0.175(6) Uani 0.35 1 d . . P H 2
H4C H 0.162866 0.077632 0.114337 0.263 Uiso 0.35 1 d R U P H 2
H4D H 0.218053 0.039045 0.161349 0.263 Uiso 0.35 1 d R U P H 2
O3 O 0.314(2) 0.0516(13) 0.2327(16) 0.211(13) Uani 0.25 1 d . U P I 3
H3A H 0.354570 0.076507 0.255697 0.317 Uiso 0.25 1 d R U P I 3
H3B H 0.322777 0.053860 0.193630 0.317 Uiso 0.25 1 d R U P I 3
C36A C -0.151(2) 0.6174(10) 0.1589(11) 0.067(3) Uani 0.475(12) 1 d . U P A 1
C23A C -0.061(3) 0.615(2) 0.2140(18) 0.065(3) Uani 0.475(12) 1 d . U P A 1
C24A C -0.051(2) 0.6509(11) 0.2703(11) 0.071(3) Uani 0.475(12) 1 d . U P A 1
C35A C -0.169(2) 0.5838(7) 0.1021(14) 0.071(3) Uani 0.475(12) 1 d . U P A 1
H35A H -0.115770 0.558315 0.101755 0.085 Uiso 0.475(12) 1 calc R U P A 1
C29A C -0.1301(12) 0.6898(7) 0.2706(9) 0.074(2) Uani 0.475(12) 1 d . U P A 1
C31A C -0.2349(15) 0.6591(7) 0.1568(9) 0.074(3) Uani 0.475(12) 1 d . U P A 1
C25A C 0.0410(16) 0.6473(8) 0.3300(11) 0.084(3) Uani 0.475(12) 1 d . U P A 1
H25A H 0.094842 0.621857 0.331373 0.100 Uiso 0.475(12) 1 calc R U P A 1
C30A C -0.2193(15) 0.6932(7) 0.2137(9) 0.075(3) Uani 0.475(12) 1 d . U P A 1
H30A H -0.271401 0.719463 0.213305 0.090 Uiso 0.475(12) 1 calc R U P A 1
C34A C -0.2590(17) 0.5857(6) 0.0461(11) 0.078(3) Uani 0.475(12) 1 d . U P A 1
H34A H -0.266897 0.562280 0.009364 0.094 Uiso 0.475(12) 1 calc R U P A 1
C28A C -0.1233(14) 0.7260(7) 0.3260(9) 0.083(3) Uani 0.475(12) 1 d . U P A 1
H28A H -0.177441 0.751248 0.324866 0.100 Uiso 0.475(12) 1 calc R U P A 1
C27A C -0.0335(13) 0.7221(7) 0.3810(10) 0.096(3) Uani 0.475(12) 1 d . U P A 1
H27A H -0.025852 0.746353 0.416898 0.115 Uiso 0.475(12) 1 calc R U P A 1
C26A C 0.0502(14) 0.6815(6) 0.3855(10) 0.094(3) Uani 0.475(12) 1 d . U P A 1
H26A H 0.108318 0.678329 0.424419 0.113 Uiso 0.475(12) 1 calc R U P A 1
C33A C -0.3395(15) 0.6252(7) 0.0474(9) 0.079(3) Uani 0.475(12) 1 d . U P A 1
H33A H -0.402893 0.626551 0.011706 0.095 Uiso 0.475(12) 1 calc R U P A 1
C32A C -0.3244(14) 0.6616(6) 0.1009(9) 0.083(3) Uani 0.475(12) 1 d . U P A 1
H32A H -0.376226 0.688332 0.099150 0.099 Uiso 0.475(12) 1 calc R U P A 1
B2A B -0.0287(17) 0.4843(18) -0.0019(17) 0.099(8) Uani 0.25 1 d D U P J -1
F5A F 0.0720(18) 0.4870(11) 0.0433(14) 0.104(6) Uani 0.25 1 d D U P J -1
F7A F -0.016(5) 0.4314(16) -0.021(2) 0.092(7) Uani 0.25 1 d D U P J -1
F6A F -0.1306(19) 0.5028(10) -0.0081(13) 0.117(6) Uani 0.25 1 d D U P J -1
F8A F 0.013(2) 0.5167(11) -0.0428(19) 0.127(7) Uani 0.25 1 d D U P J -1
F4A F 0.4625(3) 0.2951(2) 0.3597(3) 0.1755(19) Uani 1 1 d . . . K 1
F2A F 0.5612(3) 0.24626(15) 0.4433(2) 0.1513(14) Uani 1 1 d . . . K 1
B1A B 0.5008(7) 0.2917(3) 0.4299(5) 0.110(3) Uani 1 1 d . . . K 1
F1A F 0.4179(3) 0.28878(15) 0.4542(2) 0.1547(16) Uani 1 1 d . . . K 1
F3A F 0.5564(4) 0.33751(19) 0.4484(3) 0.207(2) Uani 1 1 d . . . K 1
C3A C 0.6045(10) 0.1784(5) 0.2425(6) 0.140(4) Uani 0.710(13) 1 d D U P B 1
H3AA H 0.611886 0.141155 0.227842 0.168 Uiso 0.710(13) 1 calc R U P B 1
H3AB H 0.668383 0.187740 0.279053 0.168 Uiso 0.710(13) 1 calc R U P B 1
C2A C 0.5103(10) 0.1832(5) 0.2647(6) 0.151(5) Uani 0.710(13) 1 d D U P B 1
H2AA H 0.451585 0.200190 0.231213 0.227 Uiso 0.710(13) 1 d R U P B 1
H2AB H 0.531898 0.206046 0.304268 0.227 Uiso 0.710(13) 1 d R U P B 1
H2AC H 0.488050 0.147912 0.276596 0.227 Uiso 0.710(13) 1 d R U P B 1
O6 O 0.1548(14) -0.0445(10) 0.0416(9) 0.123(6) Uani 0.3 1 d D U P L 4
H6 H 0.101896 -0.036077 0.010201 0.185 Uiso 0.3 1 d R U P L 4
C7 C 0.155(2) -0.0100(12) 0.0970(13) 0.189(9) Uani 0.3 1 d D U P L 4
H7A H 0.125200 0.025419 0.081744 0.284 Uiso 0.3 1 d R U P L 4
H7B H 0.115217 -0.026826 0.123871 0.284 Uiso 0.3 1 d R U P L 4
H7C H 0.228958 -0.005708 0.123871 0.284 Uiso 0.3 1 d R U P L 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.971(3) . ?
Co1 N6 2.081(3) . ?
Co1 N2 1.956(3) . ?
Co1 N5 2.095(3) . ?
Co1 N3 2.114(3) . ?
Co1 N4 2.127(3) . ?
N1 C12 1.350(4) . ?
N1 C16 1.349(4) . ?
N6 C48 1.358(4) . ?
N6 C53 1.336(4) . ?
N2 C47 1.343(4) . ?
N2 C43 1.346(4) . ?
N5 C42 1.361(4) . ?
N5 C37 1.335(5) . ?
N3 C11 1.353(4) . ?
N3 C2 1.352(5) . ?
N4 C17 1.353(4) . ?
N4 C22 1.340(5) . ?
C47 C48 1.480(5) . ?
C47 C46 1.384(5) . ?
C48 C49 1.377(5) . ?
C12 C11 1.484(5) . ?
C12 C13 1.382(5) . ?
C16 C17 1.483(5) . ?
C16 C15 1.380(5) . ?
C17 C18 1.374(5) . ?
C11 C10 1.380(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.388(5) . ?
C42 C43 1.483(5) . ?
C42 C41 1.374(5) . ?
C45 C44 1.387(5) . ?
C45 C54 1.494(5) . ?
C62 C67 1.448(6) . ?
C62 C61 1.385(6) . ?
C62 C63 1.414(7) . ?
C43 C44 1.389(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C44 H44 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.382(5) . ?
C8 C3 1.376(5) . ?
C8 C10 1.391(5) . ?
C8 C9 1.504(5) . ?
C19 C21 1.376(6) . ?
C19 C20 1.510(6) . ?
C53 H53 0.9300 . ?
C53 C52 1.373(6) . ?
C13 C14 1.389(5) . ?
C13 H13 0.92(4) . ?
C54 C67 1.396(5) . ?
C54 C55 1.406(6) . ?
C67 C66 1.413(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.372(5) . ?
C41 H41 0.9300 . ?
C41 C39 1.396(5) . ?
C50 C52 1.376(6) . ?
C50 C51 1.514(6) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C15 C14 1.384(5) . ?
C15 H15 0.90(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(5) . ?
C61 H61 0.9300 . ?
C61 C60 1.384(6) . ?
C36B C23B 1.44(3) . ?
C36B C35B 1.44(2) . ?
C36B C31B 1.41(3) . ?
C60 C55 1.435(6) . ?
C60 C59 1.428(7) . ?
C55 C56 1.423(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(6) . ?
C52 H52 0.9300 . ?
C23B C24B 1.35(4) . ?
C23B C14 1.53(4) . ?
C21 H21 0.9300 . ?
C24B C29B 1.48(2) . ?
C24B C25B 1.39(2) . ?
O1 C3B 1.490(17) . ?
O1 C4 1.479(8) . ?
O1 C3A 1.465(9) . ?
C66 H66 0.9300 . ?
C66 C65 1.363(6) . ?
C65 H65 0.9300 . ?
C65 C64 1.427(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.371(6) . ?
C39 C40 1.509(5) . ?
C35B H35B 0.9300 . ?
C35B C34B 1.37(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.332(7) . ?
C59 H59 0.9300 . ?
C59 C58 1.348(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29B C30B 1.383(16) . ?
C29B C28B 1.392(19) . ?
C56 H56 0.9300 . ?
C56 C57 1.348(6) . ?
C64 H64 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C31B C30B 1.367(17) . ?
C31B C32B 1.439(19) . ?
C58 H58 0.9300 . ?
C58 C57 1.410(7) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.38(2) . ?
C57 H57 0.9300 . ?
C30B H30B 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C34B H34B 0.9300 . ?
C34B C33B 1.413(18) . ?
C28B H28B 0.9300 . ?
C28B C27B 1.365(16) . ?
C27B H27B 0.9300 . ?
C27B C26B 1.353(18) . ?
C26B H26B 0.9300 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C2B 1.427(15) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.442(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
F12 B3 1.299(2) . ?
F11 B3 1.300(2) . ?
F9 B3 1.299(2) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C33B H33B 0.9300 . ?
C33B C32B 1.373(16) . ?
C32B H32B 0.9300 . ?
F10 B3 1.299(2) . ?
F5B B2B 1.379(15) . ?
F7B B2B 1.372(15) . ?
F6B B2B 1.379(16) . ?
B2B F8B 1.383(15) . ?
O5 H5 0.8200 . ?
O5 C1 1.399(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?
C14 C23A 1.49(5) . ?
B4 F13 1.393(12) . ?
B4 F14 1.394(13) . ?
B4 F15 1.375(12) . ?
B4 F16 1.377(12) . ?
O4 H4C 0.8500 . ?
O4 H4D 0.8500 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
C36A C23A 1.38(4) . ?
C36A C35A 1.39(2) . ?
C36A C31A 1.48(3) . ?
C23A C24A 1.43(4) . ?
C24A C29A 1.40(3) . ?
C24A C25A 1.44(2) . ?
C35A H35A 0.9300 . ?
C35A C34A 1.38(2) . ?
C29A C30A 1.387(18) . ?
C29A C28A 1.43(2) . ?
C31A C30A 1.405(19) . ?
C31A C32A 1.38(2) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.39(2) . ?
C30A H30A 0.9300 . ?
C34A H34A 0.9300 . ?
C34A C33A 1.43(2) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.371(17) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.453(19) . ?
C26A H26A 0.9300 . ?
C33A H33A 0.9300 . ?
C33A C32A 1.385(18) . ?
C32A H32A 0.9300 . ?
B2A F5A 1.367(16) . ?
B2A F7A 1.370(15) . ?
B2A F6A 1.370(15) . ?
B2A F8A 1.378(17) . ?
F4A B1A 1.391(9) . ?
F2A B1A 1.337(7) . ?
B1A F1A 1.322(7) . ?
B1A F3A 1.320(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C2A 1.435(13) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
O6 H6 0.8200 . ?
O6 C7 1.418(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N6 106.55(12) . . ?
N1 Co1 N5 96.36(12) . . ?
N1 Co1 N3 77.67(13) . . ?
N1 Co1 N4 77.82(13) . . ?
N6 Co1 N5 157.03(12) . . ?
N6 Co1 N3 93.12(12) . . ?
N6 Co1 N4 89.30(13) . . ?
N2 Co1 N1 173.81(12) . . ?
N2 Co1 N6 78.50(12) . . ?
N2 Co1 N5 78.53(12) . . ?
N2 Co1 N3 105.93(12) . . ?
N2 Co1 N4 98.91(12) . . ?
N5 Co1 N3 93.44(12) . . ?
N5 Co1 N4 93.93(13) . . ?
N3 Co1 N4 155.03(12) . . ?
C12 N1 Co1 119.7(2) . . ?
C16 N1 Co1 119.9(2) . . ?
C16 N1 C12 120.1(3) . . ?
C48 N6 Co1 114.7(2) . . ?
C53 N6 Co1 128.4(3) . . ?
C53 N6 C48 116.9(3) . . ?
C47 N2 Co1 119.8(2) . . ?
C47 N2 C43 120.0(3) . . ?
C43 N2 Co1 119.8(2) . . ?
C42 N5 Co1 114.1(2) . . ?
C37 N5 Co1 128.5(3) . . ?
C37 N5 C42 117.3(3) . . ?
C11 N3 Co1 114.2(2) . . ?
C2 N3 Co1 128.2(3) . . ?
C2 N3 C11 116.9(3) . . ?
C17 N4 Co1 114.3(2) . . ?
C22 N4 Co1 128.3(3) . . ?
C22 N4 C17 117.0(3) . . ?
N2 C47 C48 113.3(3) . . ?
N2 C47 C46 121.1(3) . . ?
C46 C47 C48 125.4(3) . . ?
N6 C48 C47 113.5(3) . . ?
N6 C48 C49 122.3(3) . . ?
C49 C48 C47 124.1(3) . . ?
N1 C12 C11 113.3(3) . . ?
N1 C12 C13 121.0(4) . . ?
C13 C12 C11 125.6(4) . . ?
N1 C16 C17 113.7(3) . . ?
N1 C16 C15 121.0(3) . . ?
C15 C16 C17 125.3(4) . . ?
N4 C17 C16 113.8(3) . . ?
N4 C17 C18 122.0(3) . . ?
C18 C17 C16 124.3(3) . . ?
N3 C11 C12 113.7(3) . . ?
N3 C11 C10 122.3(3) . . ?
C10 C11 C12 123.9(3) . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
N5 C42 C43 113.9(3) . . ?
N5 C42 C41 121.6(3) . . ?
C41 C42 C43 124.4(3) . . ?
C46 C45 C54 117.8(3) . . ?
C44 C45 C46 118.6(3) . . ?
C44 C45 C54 123.4(3) . . ?
C61 C62 C67 118.7(4) . . ?
C61 C62 C63 123.3(5) . . ?
C63 C62 C67 118.0(5) . . ?
N2 C43 C42 113.2(3) . . ?
N2 C43 C44 121.2(3) . . ?
C44 C43 C42 125.5(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C3 C8 C10 117.0(4) . . ?
C3 C8 C9 122.2(4) . . ?
C10 C8 C9 120.7(4) . . ?
C18 C19 C20 121.5(4) . . ?
C21 C19 C18 116.4(4) . . ?
C21 C19 C20 122.1(4) . . ?
N6 C53 H53 118.6 . . ?
N6 C53 C52 122.9(4) . . ?
C52 C53 H53 118.6 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 121(2) . . ?
C14 C13 H13 120(2) . . ?
C67 C54 C45 121.0(4) . . ?
C67 C54 C55 120.9(4) . . ?
C55 C54 C45 117.9(4) . . ?
C54 C67 C62 119.0(4) . . ?
C54 C67 C66 122.5(4) . . ?
C66 C67 C62 118.5(4) . . ?
C8 C3 H3 119.8 . . ?
C2 C3 C8 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C39 120.3(4) . . ?
C39 C41 H41 119.9 . . ?
C49 C50 C51 121.5(4) . . ?
C52 C50 C49 116.7(4) . . ?
C52 C50 C51 121.8(4) . . ?
N3 C2 C3 123.1(4) . . ?
N3 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C11 C10 C8 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 121(2) . . ?
C14 C15 H15 119(2) . . ?
N5 C37 H37 118.2 . . ?
N5 C37 C38 123.6(4) . . ?
C38 C37 H37 118.2 . . ?
C62 C61 H61 118.4 . . ?
C60 C61 C62 123.2(4) . . ?
C60 C61 H61 118.4 . . ?
C35B C36B C23B 123(2) . . ?
C31B C36B C23B 119(2) . . ?
C31B C36B C35B 118.0(15) . . ?
C61 C60 C55 118.2(5) . . ?
C61 C60 C59 122.9(5) . . ?
C59 C60 C55 118.9(5) . . ?
C54 C55 C60 119.9(4) . . ?
C54 C55 C56 122.9(4) . . ?
C56 C55 C60 117.1(5) . . ?
N4 C22 H22 118.3 . . ?
N4 C22 C21 123.3(4) . . ?
C21 C22 H22 118.3 . . ?
C53 C52 C50 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C50 C52 H52 119.6 . . ?
C36B C23B C14 119(3) . . ?
C24B C23B C36B 122(3) . . ?
C24B C23B C14 120(2) . . ?
C19 C21 C22 120.2(4) . . ?
C19 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23B C24B C29B 118.8(18) . . ?
C23B C24B C25B 124(2) . . ?
C25B C24B C29B 117.4(16) . . ?
C4 O1 C3B 129.0(16) . . ?
C3A O1 C4 112.5(8) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 C67 121.1(5) . . ?
C65 C66 H66 119.4 . . ?
C66 C65 H65 120.1 . . ?
C66 C65 C64 119.7(5) . . ?
C64 C65 H65 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C41 C39 C40 121.0(4) . . ?
C38 C39 C41 117.3(4) . . ?
C38 C39 C40 121.6(4) . . ?
C36B C35B H35B 119.1 . . ?
C34B C35B C36B 121.7(15) . . ?
C34B C35B H35B 119.1 . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(5) . . ?
C64 C63 H63 119.1 . . ?
C60 C59 H59 119.1 . . ?
C58 C59 C60 121.9(5) . . ?
C58 C59 H59 119.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30B C29B C24B 117.4(13) . . ?
C30B C29B C28B 124.9(14) . . ?
C28B C29B C24B 117.6(13) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(5) . . ?
C57 C56 H56 119.3 . . ?
C65 C64 H64 119.6 . . ?
C63 C64 C65 120.9(5) . . ?
C63 C64 H64 119.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C36B C31B C32B 120.9(12) . . ?
C30B C31B C36B 118.7(13) . . ?
C30B C31B C32B 120.4(14) . . ?
C59 C58 H58 120.6 . . ?
C59 C58 C57 118.8(6) . . ?
C57 C58 H58 120.6 . . ?
C24B C25B H25B 118.6 . . ?
C26B C25B C24B 122.8(14) . . ?
C26B C25B H25B 118.6 . . ?
C56 C57 C58 122.0(6) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C29B C30B H30B 117.9 . . ?
C31B C30B C29B 124.2(14) . . ?
C31B C30B H30B 117.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35B C34B H34B 120.9 . . ?
C35B C34B C33B 118.2(13) . . ?
C33B C34B H34B 120.9 . . ?
C29B C28B H28B 119.9 . . ?
C27B C28B C29B 120.3(13) . . ?
C27B C28B H28B 119.9 . . ?
C28B C27B H27B 118.1 . . ?
C26B C27B C28B 123.8(15) . . ?
C26B C27B H27B 118.1 . . ?
C25B C26B H26B 121.0 . . ?
C27B C26B C25B 118.0(13) . . ?
C27B C26B H26B 121.0 . . ?
O1 C3B H3BA 100.5 . . ?
O1 C3B H3BB 100.6 . . ?
H3BA C3B H3BB 104.3 . . ?
C2B C3B O1 145(3) . . ?
C2B C3B H3BA 100.6 . . ?
C2B C3B H3BB 100.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
O1 C4 H4A 109.8 . . ?
O1 C4 H4B 109.8 . . ?
C5 C4 O1 109.4(8) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C3B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C34B C33B H33B 118.3 . . ?
C32B C33B C34B 123.5(13) . . ?
C32B C33B H33B 118.3 . . ?
C31B C32B H32B 121.2 . . ?
C33B C32B C31B 117.5(13) . . ?
C33B C32B H32B 121.2 . . ?
F12 B3 F11 113.1(17) . . ?
F9 B3 F12 125.7(15) . . ?
F9 B3 F11 106.2(14) . . ?
F10 B3 F12 79.1(16) . . ?
F10 B3 F11 106.7(18) . . ?
F10 B3 F9 123.4(19) . . ?
F5B B2B F8B 139(4) . . ?
F7B B2B F5B 106(4) . . ?
F7B B2B F6B 103(4) . . ?
F7B B2B F8B 105(3) . . ?
F6B B2B F5B 87(3) . . ?
F6B B2B F8B 111(4) . . ?
C1 O5 H5 106.1 . . ?
O5 C1 H1A 109.5 . . ?
O5 C1 H1B 109.5 . . ?
O5 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2A O2 H2B 109.4 . . ?
C13 C14 C23B 121.3(16) . . ?
C13 C14 C23A 118.4(17) . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 C23B 119.8(16) . . ?
C15 C14 C23A 122.4(18) . . ?
F13 B4 F14 109.5(14) . . ?
F15 B4 F13 113.7(16) . . ?
F15 B4 F14 113.1(15) . . ?
F15 B4 F16 103.2(14) . . ?
F16 B4 F13 111.5(16) . . ?
F16 B4 F14 105.3(15) . . ?
H4C O4 H4D 109.5 . . ?
H3A O3 H3B 104.5 . . ?
C23A C36A C35A 124(3) . . ?
C23A C36A C31A 120(2) . . ?
C35A C36A C31A 116.4(17) . . ?
C36A C23A C14 119(3) . . ?
C36A C23A C24A 120(3) . . ?
C24A C23A C14 122(2) . . ?
C23A C24A C25A 121(2) . . ?
C29A C24A C23A 122(2) . . ?
C29A C24A C25A 117.5(17) . . ?
C36A C35A H35A 117.6 . . ?
C34A C35A C36A 124.9(17) . . ?
C34A C35A H35A 117.6 . . ?
C24A C29A C28A 123.3(14) . . ?
C30A C29A C24A 118.0(15) . . ?
C30A C29A C28A 118.7(14) . . ?
C30A C31A C36A 117.3(15) . . ?
C32A C31A C36A 119.1(15) . . ?
C32A C31A C30A 123.6(18) . . ?
C24A C25A H25A 119.5 . . ?
C26A C25A C24A 121.0(15) . . ?
C26A C25A H25A 119.5 . . ?
C29A C30A C31A 123.4(16) . . ?
C29A C30A H30A 118.3 . . ?
C31A C30A H30A 118.3 . . ?
C35A C34A H34A 121.6 . . ?
C35A C34A C33A 116.8(15) . . ?
C33A C34A H34A 121.6 . . ?
C29A C28A H28A 121.4 . . ?
C27A C28A C29A 117.3(14) . . ?
C27A C28A H28A 121.4 . . ?
C28A C27A H27A 118.7 . . ?
C28A C27A C26A 122.6(14) . . ?
C26A C27A H27A 118.7 . . ?
C25A C26A C27A 118.3(13) . . ?
C25A C26A H26A 120.9 . . ?
C27A C26A H26A 120.9 . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A C34A 121.0(15) . . ?
C32A C33A H33A 119.5 . . ?
C31A C32A C33A 121.8(15) . . ?
C31A C32A H32A 119.1 . . ?
C33A C32A H32A 119.1 . . ?
F5A B2A F7A 94(3) . . ?
F5A B2A F6A 139(3) . . ?
F5A B2A F8A 85(2) . . ?
F7A B2A F8A 105(3) . . ?
F6A B2A F7A 119(4) . . ?
F6A B2A F8A 107(3) . . ?
F2A B1A F4A 105.8(7) . . ?
F1A B1A F4A 108.7(7) . . ?
F1A B1A F2A 111.8(6) . . ?
F3A B1A F4A 104.4(6) . . ?
F3A B1A F2A 113.5(7) . . ?
F3A B1A F1A 112.0(7) . . ?
O1 C3A H3AA 110.4 . . ?
O1 C3A H3AB 110.4 . . ?
H3AA C3A H3AB 108.6 . . ?
C2A C3A O1 106.5(9) . . ?
C2A C3A H3AA 110.4 . . ?
C2A C3A H3AB 110.4 . . ?
C3A C2A H2AA 112.1 . . ?
C3A C2A H2AB 104.9 . . ?
C3A C2A H2AC 111.2 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C7 O6 H6 107.2 . . ?
O6 C7 H7A 111.2 . . ?
O6 C7 H7B 110.0 . . ?
O6 C7 H7C 107.2 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C12 C11 -5.8(4) . . . . ?
Co1 N1 C12 C13 172.7(3) . . . . ?
Co1 N1 C16 C17 6.5(4) . . . . ?
Co1 N1 C16 C15 -172.2(3) . . . . ?
Co1 N6 C48 C47 -5.0(4) . . . . ?
Co1 N6 C48 C49 177.4(3) . . . . ?
Co1 N6 C53 C52 -178.8(3) . . . . ?
Co1 N2 C47 C48 -4.3(4) . . . . ?
Co1 N2 C47 C46 170.2(3) . . . . ?
Co1 N2 C43 C42 7.1(4) . . . . ?
Co1 N2 C43 C44 -169.4(3) . . . . ?
Co1 N5 C42 C43 -0.6(4) . . . . ?
Co1 N5 C42 C41 179.3(3) . . . . ?
Co1 N5 C37 C38 -178.3(3) . . . . ?
Co1 N3 C11 C12 11.0(4) . . . . ?
Co1 N3 C11 C10 -167.1(3) . . . . ?
Co1 N3 C2 C3 166.5(3) . . . . ?
Co1 N4 C17 C16 6.5(4) . . . . ?
Co1 N4 C17 C18 -172.3(3) . . . . ?
Co1 N4 C22 C21 171.7(3) . . . . ?
N1 C12 C11 N3 -4.0(4) . . . . ?
N1 C12 C11 C10 174.1(3) . . . . ?
N1 C12 C13 C14 0.3(6) . . . . ?
N1 C16 C17 N4 -8.4(4) . . . . ?
N1 C16 C17 C18 170.4(3) . . . . ?
N1 C16 C15 C14 -1.1(6) . . . . ?
N6 C48 C49 C50 1.8(6) . . . . ?
N6 C53 C52 C50 0.9(6) . . . . ?
N2 C47 C48 N6 6.0(4) . . . . ?
N2 C47 C48 C49 -176.5(3) . . . . ?
N2 C47 C46 C45 -0.7(6) . . . . ?
N2 C43 C44 C45 -0.8(6) . . . . ?
N5 C42 C43 N2 -3.9(5) . . . . ?
N5 C42 C43 C44 172.4(4) . . . . ?
N5 C42 C41 C39 -0.8(6) . . . . ?
N5 C37 C38 C39 -1.1(7) . . . . ?
N3 C11 C10 C8 -0.9(6) . . . . ?
N4 C17 C18 C19 0.2(6) . . . . ?
N4 C22 C21 C19 -1.2(7) . . . . ?
C47 N2 C43 C42 179.6(3) . . . . ?
C47 N2 C43 C44 3.2(5) . . . . ?
C47 C48 C49 C50 -175.5(4) . . . . ?
C47 C46 C45 C44 3.0(6) . . . . ?
C47 C46 C45 C54 -172.7(4) . . . . ?
C48 N6 C53 C52 1.6(5) . . . . ?
C48 C47 C46 C45 173.0(3) . . . . ?
C48 C49 C50 C52 0.8(6) . . . . ?
C48 C49 C50 C51 -179.6(4) . . . . ?
C12 N1 C16 C17 179.9(3) . . . . ?
C12 N1 C16 C15 1.2(5) . . . . ?
C12 C11 C10 C8 -178.8(3) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C12 C13 C14 C23B 178.4(16) . . . . ?
C12 C13 C14 C23A -173.6(17) . . . . ?
C16 N1 C12 C11 -179.3(3) . . . . ?
C16 N1 C12 C13 -0.8(5) . . . . ?
C16 C17 C18 C19 -178.5(3) . . . . ?
C16 C15 C14 C13 0.6(6) . . . . ?
C16 C15 C14 C23B -178.0(15) . . . . ?
C16 C15 C14 C23A 173.7(17) . . . . ?
C17 N4 C22 C21 -0.5(6) . . . . ?
C17 C16 C15 C14 -179.6(4) . . . . ?
C17 C18 C19 C21 -1.8(6) . . . . ?
C17 C18 C19 C20 178.8(4) . . . . ?
C11 N3 C2 C3 -2.4(5) . . . . ?
C11 C12 C13 C14 178.6(4) . . . . ?
C46 C47 C48 N6 -168.2(3) . . . . ?
C46 C47 C48 C49 9.3(6) . . . . ?
C46 C45 C44 C43 -2.3(6) . . . . ?
C46 C45 C54 C67 -96.5(5) . . . . ?
C46 C45 C54 C55 78.8(5) . . . . ?
C42 N5 C37 C38 1.1(6) . . . . ?
C42 C43 C44 C45 -176.8(4) . . . . ?
C42 C41 C39 C38 0.8(6) . . . . ?
C42 C41 C39 C40 -178.2(4) . . . . ?
C45 C54 C67 C62 171.3(3) . . . . ?
C45 C54 C67 C66 -8.8(6) . . . . ?
C45 C54 C55 C60 -171.3(3) . . . . ?
C45 C54 C55 C56 8.9(6) . . . . ?
C62 C67 C66 C65 1.7(6) . . . . ?
C62 C61 C60 C55 -1.5(6) . . . . ?
C62 C61 C60 C59 177.8(4) . . . . ?
C62 C63 C64 C65 0.5(8) . . . . ?
C43 N2 C47 C48 -176.9(3) . . . . ?
C43 N2 C47 C46 -2.4(5) . . . . ?
C43 C42 C41 C39 179.1(4) . . . . ?
C18 C19 C21 C22 2.3(6) . . . . ?
C44 C45 C54 C67 87.9(5) . . . . ?
C44 C45 C54 C55 -96.7(5) . . . . ?
C49 C50 C52 C53 -2.1(6) . . . . ?
C8 C3 C2 N3 -1.1(6) . . . . ?
C53 N6 C48 C47 174.6(3) . . . . ?
C53 N6 C48 C49 -2.9(5) . . . . ?
C13 C12 C11 N3 177.6(4) . . . . ?
C13 C12 C11 C10 -4.3(6) . . . . ?
C13 C14 C23A C36A -106(3) . . . . ?
C13 C14 C23A C24A 71(3) . . . . ?
C54 C45 C44 C43 173.2(4) . . . . ?
C54 C67 C66 C65 -178.1(4) . . . . ?
C54 C55 C56 C57 179.7(4) . . . . ?
C67 C62 C61 C60 1.7(6) . . . . ?
C67 C62 C63 C64 -0.4(7) . . . . ?
C67 C54 C55 C60 4.0(6) . . . . ?
C67 C54 C55 C56 -175.7(4) . . . . ?
C67 C66 C65 C64 -1.7(7) . . . . ?
C3 C8 C10 C11 -2.5(5) . . . . ?
C41 C42 C43 N2 176.2(4) . . . . ?
C41 C42 C43 C44 -7.5(6) . . . . ?
C2 N3 C11 C12 -178.6(3) . . . . ?
C2 N3 C11 C10 3.3(5) . . . . ?
C10 C8 C3 C2 3.5(6) . . . . ?
C15 C16 C17 N4 170.3(4) . . . . ?
C15 C16 C17 C18 -11.0(6) . . . . ?
C15 C14 C23A C36A 81(3) . . . . ?
C15 C14 C23A C24A -102(3) . . . . ?
C37 N5 C42 C43 179.9(3) . . . . ?
C37 N5 C42 C41 -0.2(6) . . . . ?
C37 C38 C39 C41 0.1(7) . . . . ?
C37 C38 C39 C40 179.0(4) . . . . ?
C61 C62 C67 C54 1.0(6) . . . . ?
C61 C62 C67 C66 -178.8(4) . . . . ?
C61 C62 C63 C64 177.7(5) . . . . ?
C61 C60 C55 C54 -1.3(6) . . . . ?
C61 C60 C55 C56 178.5(4) . . . . ?
C61 C60 C59 C58 -178.0(5) . . . . ?
C36B C23B C24B C29B 0(4) . . . . ?
C36B C23B C24B C25B -179(2) . . . . ?
C36B C23B C14 C13 -102(3) . . . . ?
C36B C23B C14 C15 77(3) . . . . ?
C36B C35B C34B C33B 0(2) . . . . ?
C36B C31B C30B C29B -2.4(19) . . . . ?
C36B C31B C32B C33B 4(2) . . . . ?
C60 C55 C56 C57 -0.1(6) . . . . ?
C60 C59 C58 C57 -0.7(8) . . . . ?
C55 C54 C67 C62 -3.8(6) . . . . ?
C55 C54 C67 C66 176.0(4) . . . . ?
C55 C60 C59 C58 1.3(7) . . . . ?
C55 C56 C57 C58 0.8(8) . . . . ?
C22 N4 C17 C16 179.8(3) . . . . ?
C22 N4 C17 C18 1.0(6) . . . . ?
C23B C36B C35B C34B 177(2) . . . . ?
C23B C36B C31B C30B 3(3) . . . . ?
C23B C36B C31B C32B -179(2) . . . . ?
C23B C24B C29B C30B 1(3) . . . . ?
C23B C24B C29B C28B 178(2) . . . . ?
C23B C24B C25B C26B -179(2) . . . . ?
C24B C23B C14 C13 77(3) . . . . ?
C24B C23B C14 C15 -104(3) . . . . ?
C24B C29B C30B C31B 0.4(19) . . . . ?
C24B C29B C28B C27B -0.1(19) . . . . ?
C24B C25B C26B C27B 1(2) . . . . ?
C66 C65 C64 C63 0.6(7) . . . . ?
C9 C8 C3 C2 -174.3(4) . . . . ?
C9 C8 C10 C11 175.3(3) . . . . ?
C35B C36B C23B C24B -177(3) . . . . ?
C35B C36B C23B C14 2(4) . . . . ?
C35B C36B C31B C30B 178.4(15) . . . . ?
C35B C36B C31B C32B -4(2) . . . . ?
C35B C34B C33B C32B 1(2) . . . . ?
C63 C62 C67 C54 179.2(4) . . . . ?
C63 C62 C67 C66 -0.7(6) . . . . ?
C63 C62 C61 C60 -176.3(4) . . . . ?
C59 C60 C55 C54 179.3(4) . . . . ?
C59 C60 C55 C56 -0.9(6) . . . . ?
C59 C58 C57 C56 -0.4(8) . . . . ?
C20 C19 C21 C22 -178.4(4) . . . . ?
C29B C24B C25B C26B 3(2) . . . . ?
C29B C28B C27B C26B 4(2) . . . . ?
C51 C50 C52 C53 178.4(4) . . . . ?
C31B C36B C23B C24B -2(4) . . . . ?
C31B C36B C23B C14 177(2) . . . . ?
C31B C36B C35B C34B 2(3) . . . . ?
C25B C24B C29B C30B 179.7(14) . . . . ?
C25B C24B C29B C28B -3(2) . . . . ?
C30B C29B C28B C27B 177.0(12) . . . . ?
C30B C31B C32B C33B -178.1(12) . . . . ?
C34B C33B C32B C31B -2.5(19) . . . . ?
C28B C29B C30B C31B -176.7(13) . . . . ?
C28B C27B C26B C25B -4(2) . . . . ?
C3B O1 C4 C5 156(2) . . . . ?
C4 O1 C3B C2B -134(5) . . . . ?
C4 O1 C3A C2A -178.5(8) . . . . ?
C32B C31B C30B C29B 179.7(13) . . . . ?
C14 C23B C24B C29B -179(2) . . . . ?
C14 C23B C24B C25B 2(4) . . . . ?
C14 C23A C24A C29A -179(3) . . . . ?
C14 C23A C24A C25A -1(4) . . . . ?
C36A C23A C24A C29A -1(4) . . . . ?
C36A C23A C24A C25A 177(3) . . . . ?
C36A C35A C34A C33A 0(3) . . . . ?
C36A C31A C30A C29A 1(2) . . . . ?
C36A C31A C32A C33A 1(2) . . . . ?
C23A C36A C35A C34A -180(3) . . . . ?
C23A C36A C31A C30A -3(3) . . . . ?
C23A C36A C31A C32A 179(2) . . . . ?
C23A C24A C29A C30A -1(3) . . . . ?
C23A C24A C29A C28A 179(2) . . . . ?
C23A C24A C25A C26A -179(2) . . . . ?
C24A C29A C30A C31A 1(2) . . . . ?
C24A C29A C28A C27A 0(2) . . . . ?
C24A C25A C26A C27A -2(2) . . . . ?
C35A C36A C23A C14 -2(4) . . . . ?
C35A C36A C23A C24A -180(3) . . . . ?
C35A C36A C31A C30A 179.7(16) . . . . ?
C35A C36A C31A C32A 2(2) . . . . ?
C35A C34A C33A C32A 3(2) . . . . ?
C29A C24A C25A C26A 0(3) . . . . ?
C29A C28A C27A C26A -3(2) . . . . ?
C31A C36A C23A C14 -179(3) . . . . ?
C31A C36A C23A C24A 3(4) . . . . ?
C31A C36A C35A C34A -3(3) . . . . ?
C25A C24A C29A C30A -179.4(15) . . . . ?
C25A C24A C29A C28A 1(3) . . . . ?
C30A C29A C28A C27A -179.1(13) . . . . ?
C30A C31A C32A C33A -176.4(14) . . . . ?
C34A C33A C32A C31A -4(2) . . . . ?
C28A C29A C30A C31A -179.1(14) . . . . ?
C28A C27A C26A C25A 4(2) . . . . ?
C32A C31A C30A C29A 178.4(14) . . . . ?
C3A O1 C4 C5 -171.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the issue of resolution, a truncation operation was performed.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2451742'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H46 Co N6, 2(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C62 H47 Cl2 Co N6 O8.50'
_chemical_formula_weight         1141.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3703(7)
_cell_length_b                   13.2314(8)
_cell_length_c                   21.1114(13)
_cell_angle_alpha                105.278(2)
_cell_angle_beta                 92.025(2)
_cell_angle_gamma                103.936(2)
_cell_volume                     2697.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.652
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10680
_reflns_number_total             12428
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.037
_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)+(0.0356P)²+1.9763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C41(H41), C44(H44), C2(H2), C39(H39), C1(H1), C48(H48), C10(H10),
 C36(H36), C54(H54), C58(H58), C61(H61), C60(H60), C47(H47), C25(H25), C20(H20),
  C56(H56), C30(H30), C59(H59), C13(H13), C52(H52), C33(H33), C8(H8), C17(H17),
 C32(H32), C51(H51), C29(H29), C53(H53), C28(H28), C16(H16), C27(H27), C22(H22),
  C23(H23), C21(H21)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66641(2) 0.68867(2) 0.24554(2) 0.01411(6) Uani 1 1 d . . . . .
Cl2 Cl 0.88413(4) 0.33961(3) 0.05975(2) 0.02186(9) Uani 1 1 d . . . . .
Cl1 Cl 0.74691(5) 1.07685(4) 0.61875(2) 0.03725(12) Uani 1 1 d . . . . .
O8 O 0.82149(14) 0.25584(10) 0.08962(6) 0.0288(3) Uani 1 1 d . . . . .
O5 O 0.81993(14) 0.42673(11) 0.07622(7) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.58222(13) 0.53909(10) 0.20156(6) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.74745(13) 0.72608(11) 0.16657(6) 0.0147(3) Uani 1 1 d . . . . .
N6 N 0.47546(13) 0.70012(11) 0.21593(6) 0.0156(3) Uani 1 1 d . . . . .
O7 O 0.87087(15) 0.29379(11) -0.01061(6) 0.0327(3) Uani 1 1 d . . . . .
O6 O 1.02369(14) 0.37888(12) 0.08510(8) 0.0388(4) Uani 1 1 d . . . . .
N1 N 0.74177(13) 0.83760(11) 0.28399(6) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.60480(14) 0.70212(11) 0.33612(7) 0.0180(3) Uani 1 1 d . . . . .
N5 N 0.81858(14) 0.61362(11) 0.26553(7) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.86570(17) 1.08285(13) 0.65889(8) 0.0438(4) Uani 1 1 d . . . . .
O1 O 0.73258(18) 1.18417(13) 0.62625(8) 0.0476(4) Uani 1 1 d . . . . .
C38 C 0.65038(15) 0.46318(12) 0.19853(7) 0.0136(3) Uani 1 1 d . . . . .
C42 C 0.45706(15) 0.51206(13) 0.17018(8) 0.0150(3) Uani 1 1 d . . . . .
C43 C 0.39440(15) 0.60344(13) 0.18009(8) 0.0150(3) Uani 1 1 d . . . . .
C37 C 0.78635(15) 0.50621(13) 0.23446(7) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.80362(15) 0.83436(13) 0.17741(8) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.63613(16) 0.80537(13) 0.37615(8) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.85552(15) 0.87777(13) 0.12788(8) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.891197 0.953904 0.136839 0.019 Uiso 1 1 calc R U . . .
C41 C 0.39649(16) 0.40527(13) 0.13437(8) 0.0167(3) Uani 1 1 d . . . . .
H41 H 0.309013 0.386745 0.112325 0.020 Uiso 1 1 calc R U . . .
C55 C 0.36493(15) 0.05374(13) -0.00348(8) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.85547(15) 0.80998(13) 0.06502(8) 0.0164(3) Uani 1 1 d . . . . .
C45 C 0.20774(16) 0.68120(13) 0.17561(8) 0.0172(3) Uani 1 1 d . . . . .
C44 C 0.26240(16) 0.59192(13) 0.15835(8) 0.0170(3) Uani 1 1 d . . . . .
H44 H 0.209353 0.523737 0.131864 0.020 Uiso 1 1 calc R U . . .
C31 C 0.77919(17) 1.23761(13) 0.35672(8) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.80186(16) 0.69892(14) 0.05515(8) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.802181 0.649475 0.013392 0.022 Uiso 1 1 calc R U . . .
C9 C 0.83481(16) 1.05967(13) 0.33687(8) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.72276(16) 0.88388(13) 0.34682(8) 0.0155(3) Uani 1 1 d . . . . .
C39 C 0.59328(15) 0.35537(13) 0.16390(8) 0.0155(3) Uani 1 1 d . . . . .
H39 H 0.641343 0.302264 0.162617 0.019 Uiso 1 1 calc R U . . .
C1 C 0.74823(15) 0.66078(13) 0.10613(8) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.710339 0.585051 0.097941 0.020 Uiso 1 1 calc R U . . .
C18 C 0.87512(16) 1.18061(13) 0.36354(8) 0.0174(3) Uani 1 1 d . . . . .
C48 C 0.42302(16) 0.78496(13) 0.23281(8) 0.0179(3) Uani 1 1 d . . . . .
H48 H 0.478605 0.852680 0.258521 0.021 Uiso 1 1 calc R U . . .
C26 C 0.81456(18) 1.35401(14) 0.38252(8) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.46498(15) 0.32570(13) 0.13107(8) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.77102(16) 0.99501(13) 0.37532(8) 0.0174(3) Uani 1 1 d . . . . .
H10 H 0.760878 1.026579 0.420183 0.021 Uiso 1 1 calc R U . . .
C36 C 0.87491(16) 0.44274(14) 0.23530(8) 0.0174(3) Uani 1 1 d . . . . .
H36 H 0.848677 0.367389 0.213017 0.021 Uiso 1 1 calc R U . . .
C54 C 0.38391(16) 0.01149(14) -0.07117(8) 0.0201(3) Uani 1 1 d . . . . .
H54 H 0.343454 -0.062569 -0.093451 0.024 Uiso 1 1 calc R U . . .
C58 C 0.19451(16) -0.03734(13) 0.13360(9) 0.0192(3) Uani 1 1 d . . . . .
H58 H 0.162104 -0.113158 0.113513 0.023 Uiso 1 1 calc R U . . .
C19 C 1.00505(17) 1.23558(14) 0.39425(8) 0.0195(3) Uani 1 1 d . . . . .
C49 C 0.40195(15) 0.20964(12) 0.09519(8) 0.0149(3) Uani 1 1 d . . . . .
C61 C 0.29051(16) 0.18564(14) 0.19505(8) 0.0196(3) Uani 1 1 d . . . . .
H61 H 0.321947 0.261049 0.216615 0.024 Uiso 1 1 calc R U . . .
C57 C 0.26847(15) 0.03010(13) 0.09700(8) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.80210(15) 0.89878(13) 0.24584(8) 0.0149(3) Uani 1 1 d . . . . .
C60 C 0.21672(17) 0.11841(15) 0.22738(8) 0.0220(4) Uani 1 1 d . . . . .
H60 H 0.196631 0.147752 0.270889 0.026 Uiso 1 1 calc R U . . .
C47 C 0.29073(17) 0.77864(14) 0.21444(8) 0.0194(3) Uani 1 1 d . . . . .
H47 H 0.257014 0.840752 0.228387 0.023 Uiso 1 1 calc R U . . .
C62 C 0.32098(15) 0.14390(13) 0.12919(8) 0.0155(3) Uani 1 1 d . . . . .
C25 C 0.94386(19) 1.40799(14) 0.41280(8) 0.0241(4) Uani 1 1 d . . . . .
H25 H 0.967257 1.484795 0.429600 0.029 Uiso 1 1 calc R U . . .
C34 C 1.00274(17) 0.48992(15) 0.26897(8) 0.0226(4) Uani 1 1 d . . . . .
C20 C 1.10453(18) 1.18014(15) 0.40144(9) 0.0253(4) Uani 1 1 d . . . . .
H20 H 1.082738 1.103196 0.386155 0.030 Uiso 1 1 calc R U . . .
C56 C 0.29092(16) -0.01209(13) 0.03168(8) 0.0175(3) Uani 1 1 d . . . . .
H56 H 0.255122 -0.087267 0.010591 0.021 Uiso 1 1 calc R U . . .
C30 C 0.64596(18) 1.18421(15) 0.32626(9) 0.0242(4) Uani 1 1 d . . . . .
H30 H 0.621182 1.107585 0.308347 0.029 Uiso 1 1 calc R U . . .
C59 C 0.16998(16) 0.00552(14) 0.19664(9) 0.0216(4) Uani 1 1 d . . . . .
H59 H 0.121233 -0.040571 0.220151 0.026 Uiso 1 1 calc R U . . .
C50 C 0.42523(15) 0.16660(13) 0.02943(8) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.58075(17) 0.83435(14) 0.43460(8) 0.0203(3) Uani 1 1 d . . . . .
H13 H 0.605973 0.907285 0.461587 0.024 Uiso 1 1 calc R U . . .
O4 O 0.6322(2) 1.01421(15) 0.64031(11) 0.0677(6) Uani 1 1 d . . . . .
C24 C 1.03934(18) 1.35187(14) 0.41895(8) 0.0223(4) Uani 1 1 d . . . . .
C52 C 0.52220(17) 0.18682(15) -0.07111(9) 0.0231(4) Uani 1 1 d . . . . .
H52 H 0.576131 0.230739 -0.094288 0.028 Uiso 1 1 calc R U . . .
C33 C 1.03341(17) 0.59938(15) 0.30215(9) 0.0255(4) Uani 1 1 d . . . . .
H33 H 1.118263 0.634149 0.326746 0.031 Uiso 1 1 calc R U . . .
C8 C 0.84965(16) 1.01064(13) 0.27132(8) 0.0172(3) Uani 1 1 d . . . . .
H8 H 0.891862 1.053331 0.244360 0.021 Uiso 1 1 calc R U . . .
C14 C 0.48722(18) 0.75549(15) 0.45376(9) 0.0245(4) Uani 1 1 d . . . . .
C17 C 0.51829(18) 0.62603(14) 0.35584(9) 0.0237(4) Uani 1 1 d . . . . .
H17 H 0.497263 0.553031 0.329035 0.028 Uiso 1 1 calc R U . . .
O3 O 0.7580(2) 1.02605(17) 0.55081(9) 0.0676(6) Uani 1 1 d . . . . .
C32 C 0.94048(18) 0.65823(15) 0.29951(8) 0.0239(4) Uani 1 1 d . . . . .
H32 H 0.963708 0.733232 0.322637 0.029 Uiso 1 1 calc R U . . .
C4 C 0.91441(17) 0.85553(14) 0.01124(8) 0.0205(3) Uani 1 1 d . . . . .
H4A H 0.913687 0.932003 0.020927 0.031 Uiso 1 1 calc R U . . .
H4B H 0.861406 0.814777 -0.031096 0.031 Uiso 1 1 calc R U . . .
H4C H 1.006580 0.849524 0.008831 0.031 Uiso 1 1 calc R U . . .
C51 C 0.50614(16) 0.23058(14) -0.00684(8) 0.0193(3) Uani 1 1 d . . . . .
H51 H 0.549204 0.304603 0.014268 0.023 Uiso 1 1 calc R U . . .
C46 C 0.06535(16) 0.67117(15) 0.15318(9) 0.0226(4) Uani 1 1 d . . . . .
H46A H 0.058124 0.672466 0.107008 0.034 Uiso 1 1 calc R U . . .
H46B H 0.035974 0.731872 0.180742 0.034 Uiso 1 1 calc R U . . .
H46C H 0.008816 0.602627 0.157132 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5543(2) 1.24100(17) 0.32248(10) 0.0321(4) Uani 1 1 d . . . . .
H29 H 0.466110 1.203772 0.302566 0.039 Uiso 1 1 calc R U . . .
C53 C 0.45924(17) 0.07610(15) -0.10407(8) 0.0232(4) Uani 1 1 d . . . . .
H53 H 0.469839 0.047175 -0.149220 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5896(2) 1.35590(17) 0.34819(11) 0.0347(5) Uani 1 1 d . . . . .
H28 H 0.524655 1.394765 0.345347 0.042 Uiso 1 1 calc R U . . .
C16 C 0.45869(19) 0.64960(15) 0.41347(9) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.398054 0.593271 0.425593 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7148(2) 1.41051(15) 0.37667(9) 0.0289(4) Uani 1 1 d . . . . .
H27 H 0.736922 1.487353 0.392996 0.035 Uiso 1 1 calc R U . . .
C22 C 1.2648(2) 1.35170(18) 0.45409(11) 0.0364(5) Uani 1 1 d . . . . .
H22 H 1.352900 1.390020 0.473740 0.044 Uiso 1 1 calc R U . . .
C35 C 1.10236(19) 0.42317(18) 0.26652(10) 0.0328(4) Uani 1 1 d . . . . .
H35A H 1.062387 0.357656 0.279586 0.049 Uiso 1 1 calc R U . . .
H35B H 1.182095 0.465879 0.296872 0.049 Uiso 1 1 calc R U . . .
H35C H 1.127406 0.402538 0.221489 0.049 Uiso 1 1 calc R U . . .
C23 C 1.17274(19) 1.40701(16) 0.44917(9) 0.0309(4) Uani 1 1 d . . . . .
H23 H 1.196792 1.483813 0.466027 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4160(2) 0.78612(18) 0.51353(10) 0.0365(5) Uani 1 1 d . . . . .
H15A H 0.474770 0.848595 0.546355 0.055 Uiso 1 1 calc R U . . .
H15B H 0.391706 0.724768 0.532403 0.055 Uiso 1 1 calc R U . . .
H15C H 0.334975 0.805059 0.500944 0.055 Uiso 1 1 calc R U . . .
C21 C 1.2308(2) 1.23632(18) 0.43002(10) 0.0342(4) Uani 1 1 d . . . . .
H21 H 1.296211 1.198245 0.433860 0.041 Uiso 1 1 calc R U . . .
O9 O 0.9529(3) 0.1510(3) 0.15941(19) 0.0548(10) Uani 0.5 1 d . . P . .
H9A H 0.991006 0.214751 0.155760 0.082 Uiso 0.5 1 d R U P . .
H9B H 0.867656 0.139071 0.148560 0.082 Uiso 0.5 1 d R U P . .


_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 N2 1.9192(13) . ?
Co1 N3 2.0161(13) . ?
Co1 N6 2.1076(14) . ?
Co1 N1 1.8770(13) . ?
Co1 N4 2.0145(14) . ?
Co1 N5 2.1408(14) . ?
Cl2 O8 1.4487(13) . ?
Cl2 O5 1.4380(14) . ?
Cl2 O7 1.4364(14) . ?
Cl2 O6 1.4448(14) . ?
Cl1 O2 1.4443(17) . ?
Cl1 O1 1.4312(17) . ?
Cl1 O4 1.4394(19) . ?
Cl1 O3 1.4361(18) . ?
N2 C38 1.350(2) . ?
N2 C42 1.357(2) . ?
N3 C6 1.364(2) . ?
N3 C1 1.341(2) . ?
N6 C43 1.357(2) . ?
N6 C48 1.334(2) . ?
N1 C11 1.350(2) . ?
N1 C7 1.3531(19) . ?
N4 C12 1.358(2) . ?
N4 C17 1.343(2) . ?
N5 C37 1.351(2) . ?
N5 C32 1.347(2) . ?
C38 C37 1.483(2) . ?
C38 C39 1.390(2) . ?
C42 C43 1.477(2) . ?
C42 C41 1.392(2) . ?
C43 C44 1.388(2) . ?
C37 C36 1.388(2) . ?
C6 C5 1.386(2) . ?
C6 C7 1.474(2) . ?
C12 C11 1.483(2) . ?
C12 C13 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C3 1.392(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(2) . ?
C55 C54 1.430(2) . ?
C55 C56 1.399(2) . ?
C55 C50 1.441(2) . ?
C3 C2 1.396(2) . ?
C3 C4 1.503(2) . ?
C45 C44 1.400(2) . ?
C45 C47 1.391(2) . ?
C45 C46 1.498(2) . ?
C44 H44 0.9500 . ?
C31 C18 1.410(2) . ?
C31 C26 1.440(2) . ?
C31 C30 1.431(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(2) . ?
C9 C18 1.496(2) . ?
C9 C10 1.400(2) . ?
C9 C8 1.396(2) . ?
C11 C10 1.390(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(2) . ?
C1 H1 0.9500 . ?
C18 C19 1.408(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(2) . ?
C26 C25 1.398(3) . ?
C26 C27 1.434(3) . ?
C40 C49 1.492(2) . ?
C10 H10 0.9500 . ?
C36 H36 0.9500 . ?
C36 C34 1.398(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.361(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.434(2) . ?
C58 C59 1.361(2) . ?
C19 C20 1.427(3) . ?
C19 C24 1.437(2) . ?
C49 C62 1.413(2) . ?
C49 C50 1.408(2) . ?
C61 H61 0.9500 . ?
C61 C60 1.368(2) . ?
C61 C62 1.431(2) . ?
C57 C62 1.437(2) . ?
C57 C56 1.395(2) . ?
C7 C8 1.390(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.416(2) . ?
C47 H47 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.394(3) . ?
C34 C33 1.385(3) . ?
C34 C35 1.506(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(3) . ?
C56 H56 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.358(3) . ?
C59 H59 0.9500 . ?
C50 C51 1.432(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(2) . ?
C24 C23 1.435(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.361(2) . ?
C52 C53 1.424(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C8 H8 0.9500 . ?
C14 C16 1.389(3) . ?
C14 C15 1.497(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C32 H32 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C51 H51 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.422(3) . ?
C53 H53 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.354(3) . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.352(3) . ?
C22 C21 1.426(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21 0.9500 . ?
O9 H9A 0.8656 . ?
O9 H9B 0.8711 . ?

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
N2 Co1 N3 96.42(5) . . ?
N2 Co1 N6 79.69(5) . . ?
N2 Co1 N4 101.31(5) . . ?
N2 Co1 N5 79.04(5) . . ?
N3 Co1 N6 93.93(5) . . ?
N3 Co1 N5 93.54(5) . . ?
N6 Co1 N5 158.10(5) . . ?
N1 Co1 N2 175.87(6) . . ?
N1 Co1 N3 81.35(5) . . ?
N1 Co1 N6 96.95(5) . . ?
N1 Co1 N4 80.75(5) . . ?
N1 Co1 N5 104.51(5) . . ?
N4 Co1 N3 161.99(6) . . ?
N4 Co1 N6 86.26(5) . . ?
N4 Co1 N5 92.86(5) . . ?
O5 Cl2 O8 109.35(8) . . ?
O5 Cl2 O6 110.05(9) . . ?
O7 Cl2 O8 108.81(8) . . ?
O7 Cl2 O5 110.09(9) . . ?
O7 Cl2 O6 110.10(9) . . ?
O6 Cl2 O8 108.41(9) . . ?
O1 Cl1 O2 109.13(10) . . ?
O1 Cl1 O4 109.20(12) . . ?
O1 Cl1 O3 110.08(12) . . ?
O4 Cl1 O2 109.26(12) . . ?
O3 Cl1 O2 109.47(12) . . ?
O3 Cl1 O4 109.69(12) . . ?
C38 N2 Co1 120.05(10) . . ?
C38 N2 C42 120.73(13) . . ?
C42 N2 Co1 119.09(11) . . ?
C6 N3 Co1 113.24(10) . . ?
C1 N3 Co1 129.12(11) . . ?
C1 N3 C6 117.58(13) . . ?
C43 N6 Co1 112.88(10) . . ?
C48 N6 Co1 128.83(11) . . ?
C48 N6 C43 117.95(14) . . ?
C11 N1 Co1 119.74(10) . . ?
C11 N1 C7 120.89(13) . . ?
C7 N1 Co1 118.98(11) . . ?
C12 N4 Co1 114.10(10) . . ?
C17 N4 Co1 127.08(12) . . ?
C17 N4 C12 117.59(15) . . ?
C37 N5 Co1 112.25(11) . . ?
C32 N5 Co1 129.98(12) . . ?
C32 N5 C37 117.60(15) . . ?
N2 C38 C37 114.02(13) . . ?
N2 C38 C39 120.75(14) . . ?
C39 C38 C37 125.23(14) . . ?
N2 C42 C43 114.12(13) . . ?
N2 C42 C41 120.47(14) . . ?
C41 C42 C43 125.37(14) . . ?
N6 C43 C42 113.94(14) . . ?
N6 C43 C44 122.25(15) . . ?
C44 C43 C42 123.72(14) . . ?
N5 C37 C38 114.33(14) . . ?
N5 C37 C36 122.38(15) . . ?
C36 C37 C38 123.28(14) . . ?
N3 C6 C5 122.24(14) . . ?
N3 C6 C7 113.52(13) . . ?
C5 C6 C7 124.24(14) . . ?
N4 C12 C11 112.87(14) . . ?
N4 C12 C13 122.68(15) . . ?
C13 C12 C11 124.11(15) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C3 120.09(15) . . ?
C3 C5 H5 120.0 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.59(15) . . ?
C40 C41 H41 120.2 . . ?
C54 C55 C50 119.01(14) . . ?
C56 C55 C54 121.63(15) . . ?
C56 C55 C50 119.35(15) . . ?
C5 C3 C2 117.11(14) . . ?
C5 C3 C4 120.72(15) . . ?
C2 C3 C4 122.15(15) . . ?
C44 C45 C46 120.97(15) . . ?
C47 C45 C44 117.26(15) . . ?
C47 C45 C46 121.77(15) . . ?
C43 C44 C45 119.72(15) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C18 C31 C26 119.24(15) . . ?
C18 C31 C30 122.59(15) . . ?
C30 C31 C26 118.16(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.07(15) . . ?
C1 C2 H2 120.0 . . ?
C10 C9 C18 120.45(14) . . ?
C8 C9 C18 120.17(14) . . ?
C8 C9 C10 119.13(15) . . ?
N1 C11 C12 112.17(13) . . ?
N1 C11 C10 120.96(14) . . ?
C10 C11 C12 126.58(14) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.56(14) . . ?
C40 C39 H39 120.2 . . ?
N3 C1 C2 122.84(15) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C31 C18 C9 117.94(14) . . ?
C19 C18 C31 121.16(15) . . ?
C19 C18 C9 120.90(15) . . ?
N6 C48 H48 118.6 . . ?
N6 C48 C47 122.89(15) . . ?
C47 C48 H48 118.6 . . ?
C25 C26 C31 119.24(16) . . ?
C25 C26 C27 122.22(16) . . ?
C27 C26 C31 118.54(16) . . ?
C41 C40 C39 118.89(14) . . ?
C41 C40 C49 121.31(14) . . ?
C39 C40 C49 119.76(14) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.97(15) . . ?
C11 C10 H10 120.5 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C34 119.87(16) . . ?
C34 C36 H36 120.1 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.80(16) . . ?
C53 C54 H54 119.6 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C59 C58 C57 121.08(15) . . ?
C18 C19 C20 122.42(16) . . ?
C18 C19 C24 118.93(16) . . ?
C20 C19 C24 118.65(16) . . ?
C62 C49 C40 118.44(14) . . ?
C50 C49 C40 120.50(13) . . ?
C50 C49 C62 121.05(14) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.89(16) . . ?
C62 C61 H61 119.6 . . ?
C58 C57 C62 118.52(15) . . ?
C56 C57 C58 121.75(15) . . ?
C56 C57 C62 119.72(14) . . ?
N1 C7 C6 112.66(13) . . ?
N1 C7 C8 120.53(14) . . ?
C8 C7 C6 126.75(14) . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.68(16) . . ?
C59 C60 H60 119.7 . . ?
C45 C47 H47 120.1 . . ?
C48 C47 C45 119.86(15) . . ?
C48 C47 H47 120.1 . . ?
C49 C62 C61 122.68(15) . . ?
C49 C62 C57 118.96(14) . . ?
C61 C62 C57 118.35(14) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.61(16) . . ?
C24 C25 H25 119.2 . . ?
C36 C34 C35 120.18(17) . . ?
C33 C34 C36 117.25(16) . . ?
C33 C34 C35 122.54(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.87(18) . . ?
C21 C20 H20 119.6 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.53(15) . . ?
C57 C56 H56 119.2 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.26(17) . . ?
C29 C30 H30 119.4 . . ?
C58 C59 C60 120.38(15) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C49 C50 C55 119.18(14) . . ?
C49 C50 C51 122.77(14) . . ?
C51 C50 C55 118.05(15) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.48(16) . . ?
C14 C13 H13 120.3 . . ?
C25 C24 C19 119.82(16) . . ?
C25 C24 C23 121.83(17) . . ?
C23 C24 C19 118.36(17) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.87(16) . . ?
C53 C52 H52 119.6 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.06(16) . . ?
C32 C33 H33 120.0 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.42(14) . . ?
C7 C8 H8 120.3 . . ?
C13 C14 C15 120.74(17) . . ?
C16 C14 C13 117.39(16) . . ?
C16 C14 C15 121.79(17) . . ?
N4 C17 H17 118.7 . . ?
N4 C17 C16 122.67(16) . . ?
C16 C17 H17 118.7 . . ?
N5 C32 C33 122.78(16) . . ?
N5 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.93(16) . . ?
C52 C51 H51 119.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.35(19) . . ?
C28 C29 H29 119.8 . . ?
C54 C53 C52 120.29(16) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.75(18) . . ?
C27 C28 H28 119.6 . . ?
C14 C16 H16 119.9 . . ?
C17 C16 C14 120.12(16) . . ?
C17 C16 H16 119.9 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.93(18) . . ?
C28 C27 H27 119.5 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.51(18) . . ?
C21 C22 H22 119.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.23(18) . . ?
C22 C23 H23 119.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
H9A O9 H9B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C38 C37 3.25(17) . . . . ?
Co1 N2 C38 C39 -176.61(11) . . . . ?
Co1 N2 C42 C43 -6.10(17) . . . . ?
Co1 N2 C42 C41 175.99(11) . . . . ?
Co1 N3 C6 C5 -174.97(12) . . . . ?
Co1 N3 C6 C7 4.57(16) . . . . ?
Co1 N3 C1 C2 176.32(12) . . . . ?
Co1 N6 C43 C42 0.38(16) . . . . ?
Co1 N6 C43 C44 176.91(12) . . . . ?
Co1 N6 C48 C47 -173.83(12) . . . . ?
Co1 N1 C11 C12 -2.15(18) . . . . ?
Co1 N1 C11 C10 -176.37(12) . . . . ?
Co1 N1 C7 C6 -2.43(17) . . . . ?
Co1 N1 C7 C8 174.90(12) . . . . ?
Co1 N4 C12 C11 -6.72(17) . . . . ?
Co1 N4 C12 C13 166.82(13) . . . . ?
Co1 N4 C17 C16 -164.71(14) . . . . ?
Co1 N5 C37 C38 -4.72(16) . . . . ?
Co1 N5 C37 C36 173.99(12) . . . . ?
Co1 N5 C32 C33 -172.97(12) . . . . ?
N2 C38 C37 N5 1.42(19) . . . . ?
N2 C38 C37 C36 -177.28(14) . . . . ?
N2 C38 C39 C40 1.0(2) . . . . ?
N2 C42 C43 N6 3.42(19) . . . . ?
N2 C42 C43 C44 -173.05(14) . . . . ?
N2 C42 C41 C40 0.3(2) . . . . ?
N3 Co1 N1 C11 176.85(13) . . . . ?
N3 Co1 N1 C7 3.89(11) . . . . ?
N3 C6 C5 C3 -2.1(2) . . . . ?
N3 C6 C7 N1 -1.64(19) . . . . ?
N3 C6 C7 C8 -178.77(15) . . . . ?
N6 Co1 N1 C11 83.91(12) . . . . ?
N6 Co1 N1 C7 -89.05(12) . . . . ?
N6 C43 C44 C45 -2.5(2) . . . . ?
N6 C48 C47 C45 -1.4(2) . . . . ?
N1 C11 C10 C9 2.9(2) . . . . ?
N1 C7 C8 C9 0.1(2) . . . . ?
N4 Co1 N1 C11 -1.13(12) . . . . ?
N4 Co1 N1 C7 -174.09(12) . . . . ?
N4 C12 C11 N1 5.8(2) . . . . ?
N4 C12 C11 C10 179.64(15) . . . . ?
N4 C12 C13 C14 -0.8(3) . . . . ?
N4 C17 C16 C14 0.0(3) . . . . ?
N5 Co1 N1 C11 -91.71(12) . . . . ?
N5 Co1 N1 C7 95.33(12) . . . . ?
N5 C37 C36 C34 -0.2(2) . . . . ?
C38 N2 C42 C43 178.08(13) . . . . ?
C38 N2 C42 C41 0.2(2) . . . . ?
C38 C37 C36 C34 178.37(14) . . . . ?
C38 C39 C40 C41 -0.6(2) . . . . ?
C38 C39 C40 C49 -178.52(14) . . . . ?
C42 N2 C38 C37 179.02(13) . . . . ?
C42 N2 C38 C39 -0.8(2) . . . . ?
C42 C43 C44 C45 173.68(14) . . . . ?
C42 C41 C40 C39 0.0(2) . . . . ?
C42 C41 C40 C49 177.85(14) . . . . ?
C43 N6 C48 C47 -1.0(2) . . . . ?
C43 C42 C41 C40 -177.40(14) . . . . ?
C37 N5 C32 C33 1.7(2) . . . . ?
C37 C38 C39 C40 -178.79(14) . . . . ?
C37 C36 C34 C33 2.0(2) . . . . ?
C37 C36 C34 C35 -176.12(15) . . . . ?
C6 N3 C1 C2 -0.7(2) . . . . ?
C6 C5 C3 C2 -0.1(2) . . . . ?
C6 C5 C3 C4 -178.50(14) . . . . ?
C6 C7 C8 C9 177.00(15) . . . . ?
C12 N4 C17 C16 1.8(3) . . . . ?
C12 C11 C10 C9 -170.43(15) . . . . ?
C12 C13 C14 C16 2.5(3) . . . . ?
C12 C13 C14 C15 -174.30(17) . . . . ?
C5 C6 C7 N1 177.88(14) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C3 C2 C1 1.9(2) . . . . ?
C41 C42 C43 N6 -178.80(14) . . . . ?
C41 C42 C43 C44 4.7(2) . . . . ?
C41 C40 C49 C62 -85.37(19) . . . . ?
C41 C40 C49 C50 95.90(19) . . . . ?
C55 C54 C53 C52 1.0(3) . . . . ?
C55 C50 C51 C52 2.0(2) . . . . ?
C3 C2 C1 N3 -1.5(2) . . . . ?
C44 C45 C47 C48 1.8(2) . . . . ?
C31 C18 C19 C20 -179.54(15) . . . . ?
C31 C18 C19 C24 0.0(2) . . . . ?
C31 C26 C25 C24 -0.3(2) . . . . ?
C31 C26 C27 C28 0.7(3) . . . . ?
C31 C30 C29 C28 0.8(3) . . . . ?
C9 C18 C19 C20 0.2(2) . . . . ?
C9 C18 C19 C24 179.81(14) . . . . ?
C11 N1 C7 C6 -175.30(14) . . . . ?
C11 N1 C7 C8 2.0(2) . . . . ?
C11 C12 C13 C14 172.03(15) . . . . ?
C39 C38 C37 N5 -178.74(14) . . . . ?
C39 C38 C37 C36 2.6(2) . . . . ?
C39 C40 C49 C62 92.50(18) . . . . ?
C39 C40 C49 C50 -86.22(19) . . . . ?
C1 N3 C6 C5 2.5(2) . . . . ?
C1 N3 C6 C7 -177.98(13) . . . . ?
C18 C31 C26 C25 1.0(2) . . . . ?
C18 C31 C26 C27 -178.45(15) . . . . ?
C18 C31 C30 C29 177.64(17) . . . . ?
C18 C9 C10 C11 173.51(15) . . . . ?
C18 C9 C8 C7 -174.98(15) . . . . ?
C18 C19 C20 C21 178.30(17) . . . . ?
C18 C19 C24 C25 0.7(2) . . . . ?
C18 C19 C24 C23 -178.99(15) . . . . ?
C48 N6 C43 C42 -173.53(13) . . . . ?
C48 N6 C43 C44 3.0(2) . . . . ?
C26 C31 C18 C9 179.35(14) . . . . ?
C26 C31 C18 C19 -0.9(2) . . . . ?
C26 C31 C30 C29 -1.0(3) . . . . ?
C26 C25 C24 C19 -0.5(2) . . . . ?
C26 C25 C24 C23 179.12(16) . . . . ?
C40 C49 C62 C61 3.9(2) . . . . ?
C40 C49 C62 C57 -175.07(14) . . . . ?
C40 C49 C50 C55 178.86(14) . . . . ?
C40 C49 C50 C51 -1.6(2) . . . . ?
C10 C9 C18 C31 -85.76(19) . . . . ?
C10 C9 C18 C19 94.47(19) . . . . ?
C10 C9 C8 C7 -0.6(2) . . . . ?
C36 C34 C33 C32 -1.9(2) . . . . ?
C54 C55 C56 C57 -177.65(15) . . . . ?
C54 C55 C50 C49 177.23(14) . . . . ?
C54 C55 C50 C51 -2.3(2) . . . . ?
C58 C57 C62 C49 175.55(14) . . . . ?
C58 C57 C62 C61 -3.5(2) . . . . ?
C58 C57 C56 C55 -178.98(15) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C19 C24 C23 C22 0.5(3) . . . . ?
C49 C50 C51 C52 -177.58(16) . . . . ?
C61 C60 C59 C58 -2.0(3) . . . . ?
C57 C58 C59 C60 0.4(2) . . . . ?
C7 N1 C11 C12 170.68(13) . . . . ?
C7 N1 C11 C10 -3.5(2) . . . . ?
C7 C6 C5 C3 178.40(14) . . . . ?
C60 C61 C62 C49 -177.00(15) . . . . ?
C60 C61 C62 C57 2.0(2) . . . . ?
C47 C45 C44 C43 0.0(2) . . . . ?
C62 C49 C50 C55 0.2(2) . . . . ?
C62 C49 C50 C51 179.72(15) . . . . ?
C62 C61 C60 C59 0.7(3) . . . . ?
C62 C57 C56 C55 0.6(2) . . . . ?
C25 C26 C27 C28 -178.74(17) . . . . ?
C25 C24 C23 C22 -179.18(18) . . . . ?
C34 C33 C32 N5 0.0(3) . . . . ?
C20 C19 C24 C25 -179.75(16) . . . . ?
C20 C19 C24 C23 0.6(2) . . . . ?
C56 C55 C54 C53 -178.21(16) . . . . ?
C56 C55 C50 C49 -3.6(2) . . . . ?
C56 C55 C50 C51 176.80(14) . . . . ?
C56 C57 C62 C49 -4.1(2) . . . . ?
C56 C57 C62 C61 176.88(15) . . . . ?
C30 C31 C18 C9 0.8(2) . . . . ?
C30 C31 C18 C19 -179.47(15) . . . . ?
C30 C31 C26 C25 179.67(15) . . . . ?
C30 C31 C26 C27 0.2(2) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C59 C58 C57 C62 2.4(2) . . . . ?
C59 C58 C57 C56 -178.01(15) . . . . ?
C50 C55 C54 C53 0.9(2) . . . . ?
C50 C55 C56 C57 3.2(2) . . . . ?
C50 C49 C62 C61 -177.35(15) . . . . ?
C50 C49 C62 C57 3.7(2) . . . . ?
C13 C12 C11 N1 -167.62(15) . . . . ?
C13 C12 C11 C10 6.2(3) . . . . ?
C13 C14 C16 C17 -2.2(3) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
C8 C9 C18 C31 88.50(19) . . . . ?
C8 C9 C18 C19 -91.28(19) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C17 N4 C12 C11 -174.94(14) . . . . ?
C17 N4 C12 C13 -1.4(2) . . . . ?
C32 N5 C37 C38 179.66(13) . . . . ?
C32 N5 C37 C36 -1.6(2) . . . . ?
C4 C3 C2 C1 -179.78(15) . . . . ?
C51 C52 C53 C54 -1.4(3) . . . . ?
C46 C45 C44 C43 -179.69(14) . . . . ?
C46 C45 C47 C48 -178.46(15) . . . . ?
C29 C28 C27 C26 -0.9(3) . . . . ?
C53 C52 C51 C50 -0.1(3) . . . . ?
C27 C26 C25 C24 179.12(16) . . . . ?
C35 C34 C33 C32 176.16(17) . . . . ?
C23 C22 C21 C20 0.2(3) . . . . ?
C15 C14 C16 C17 174.61(18) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT601_1                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        116 Ang**3
RESPONSE: There are voids in the structure, and there is almost no 
electron density within these voids. And no solvent masking was used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2451741'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C62 H46 Co N6, 3(C3 H7 N O)'
_chemical_formula_sum            'C71 H67 Br2 Co N9 O3'
_chemical_formula_weight         1313.08
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.6794(13)
_cell_length_b                   25.824(2)
_cell_length_c                   18.3028(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.221(3)
_cell_angle_gamma                90
_cell_volume                     6455.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      25.284
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1570 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.6244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            96729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8368
_reflns_number_total             11810
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         11810
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.042
_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)+(0.0717P)²+2.9764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N8A-O2A
 2.2 with sigma of 0.02
 C6A-C4A
 2.4 with sigma of 0.02
 N8A-C6A = N8A-C4A
 1.4 with sigma of 0.02
 C5A-N8A
 1.4 with sigma of 0.02
 C4A-C5A = C5A-C6A
 2.4 with sigma of 0.02
 N4A-C26A = N4-C26 = N4A-C21 = N4-C21 = C22A-C21 = C22-C21 = C23-C22 = C23A-
 C22A = C25A-C23A = C25-C23 = C26-C25 = C26A-C25A = C24A-C23A = C24-C23
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Co1 \\sim N4 \\sim N4A \\sim C21 \\sim C22 \\sim C22A \\sim C23 \\sim C23A
\\sim C24 \\sim C24A \\sim C25 \\sim C25A \\sim C26 \\sim C26A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim O2A \\sim N8 \\sim N8A \\sim C4 \\sim C4A \\sim C5 \\sim C5A \\sim C6
\\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(Br3) = Uanis(Br4)
Uanis(Br1) = Uanis(Br2)
4. Others
 Sof(N4A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24d)=Sof(H24e)=
 Sof(H24f)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(N4)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
 Sof(Br2)=Sof(O2A)=Sof(N8A)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=Sof(C5A)=
 Sof(H5Aa)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=1-FVAR(2)
 Sof(Br1)=Sof(O2)=Sof(N8)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(H5c)=
 Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=FVAR(2)
 Sof(Br4)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C17(H17), C19(H19), C22(H22), C22A(H22A),
 C25(H25), C25A(H25A), C26(H26), C26A(H26A), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C45(H45), C48(H48), C50(H50), C53(H53), C56(H56), C57(H57), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
  C1(H1), C4(H4), C5A(H5Aa), C7(H7)
5.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C24(H24a,H24b,H24c), C24A(H24d,H24e,H24f), C44(H44a,H44b,
 H44c), C55(H55a,H55b,H55c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4A(H4Aa,H4Ab,
 H4Ac), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C6A(H6Aa,H6Ab,H6Ac), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17426(8) 0.34335(6) 1.03779(6) 0.0688(3) Uani 0.807(4) 1 d . . P A 1
Br2 Br 0.1945(3) 0.35956(19) 1.0499(3) 0.0688(3) Uani 0.193(4) 1 d . . P A 2
Br3 Br 0.17298(7) 0.62004(5) 0.41965(4) 0.0882(3) Uani 0.931(4) 1 d . . P B 1
Br4 Br 0.2010(9) 0.5988(6) 0.4198(6) 0.0882(3) Uani 0.069(4) 1 d . . P B 2
Co1 Co 0.22977(3) 0.52424(2) 0.73695(2) 0.04273(12) Uani 1 1 d . U . . .
N1 N 0.31468(17) 0.57995(8) 0.70844(14) 0.0415(6) Uani 1 1 d . . . . .
N2 N 0.14166(17) 0.47164(9) 0.76874(14) 0.0420(6) Uani 1 1 d . . . . .
N3 N 0.17806(17) 0.58681(9) 0.79882(14) 0.0423(6) Uani 1 1 d . . . . .
N4 N 0.3260(10) 0.4827(4) 0.6621(8) 0.0532(19) Uani 0.62(3) 1 d D U P C 1
N4A N 0.3159(16) 0.4886(7) 0.6736(14) 0.055(2) Uani 0.38(3) 1 d D U P C 2
N5 N 0.11384(19) 0.53298(9) 0.66005(14) 0.0476(6) Uani 1 1 d . . . . .
N6 N 0.31432(17) 0.49164(9) 0.82218(15) 0.0479(6) Uani 1 1 d . . . . .
C10 C 0.1055(2) 0.58754(13) 0.84490(19) 0.0524(8) Uani 1 1 d . . . . .
H10 H 0.074946 0.556427 0.855238 0.063 Uiso 1 1 calc R U . . .
C11 C 0.0737(2) 0.63187(13) 0.87777(19) 0.0548(8) Uani 1 1 d . . . . .
H11 H 0.022729 0.630387 0.909259 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1183(2) 0.67893(12) 0.86361(18) 0.0503(8) Uani 1 1 d . . . . .
C13 C 0.0845(3) 0.72851(14) 0.8967(2) 0.0682(10) Uani 1 1 d . . . . .
H13A H 0.123801 0.735724 0.940613 0.102 Uiso 1 1 calc R U . . .
H13B H 0.017182 0.725235 0.908076 0.102 Uiso 1 1 calc R U . . .
H13C H 0.091067 0.756310 0.862453 0.102 Uiso 1 1 calc R U . . .
C14 C 0.1944(2) 0.67839(11) 0.81678(17) 0.0463(7) Uani 1 1 d . . . . .
H14 H 0.227110 0.708968 0.806931 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2221(2) 0.63259(10) 0.78462(16) 0.0392(6) Uani 1 1 d . . . . .
C16 C 0.3005(2) 0.62860(10) 0.73291(16) 0.0401(6) Uani 1 1 d . . . . .
C17 C 0.3562(2) 0.66932(11) 0.70862(16) 0.0420(7) Uani 1 1 d . . . . .
H17 H 0.345149 0.702840 0.724799 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4284(2) 0.65991(11) 0.66017(17) 0.0427(7) Uani 1 1 d . . . . .
C19 C 0.4432(2) 0.60952(11) 0.63746(18) 0.0473(7) Uani 1 1 d . . . . .
H19 H 0.491943 0.602254 0.605563 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3856(2) 0.57013(11) 0.66210(17) 0.0443(7) Uani 1 1 d . . . . .
C21 C 0.3957(2) 0.51500(11) 0.64320(18) 0.0504(7) Uani 1 1 d D U . . .
C22 C 0.4791(11) 0.4986(5) 0.6091(12) 0.055(2) Uani 0.62(3) 1 d D U P C 1
H22 H 0.525921 0.522668 0.596604 0.066 Uiso 0.62(3) 1 calc R U P C 1
C22A C 0.4677(18) 0.4895(8) 0.6082(19) 0.056(3) Uani 0.38(3) 1 d D U P C 2
H22A H 0.516961 0.508658 0.587933 0.067 Uiso 0.38(3) 1 calc R U P C 2
C23 C 0.4922(9) 0.4461(5) 0.5939(7) 0.059(2) Uani 0.62(3) 1 d D U P C 1
C23A C 0.4690(15) 0.4359(7) 0.6023(12) 0.058(3) Uani 0.38(3) 1 d D U P C 2
C24 C 0.5817(10) 0.4258(5) 0.5608(9) 0.078(3) Uani 0.62(3) 1 d D U P C 1
H24A H 0.563377 0.408239 0.515914 0.116 Uiso 0.62(3) 1 calc R U P C 1
H24B H 0.614598 0.402076 0.594221 0.116 Uiso 0.62(3) 1 calc R U P C 1
H24C H 0.624628 0.454082 0.551097 0.116 Uiso 0.62(3) 1 calc R U P C 1
C24A C 0.5508(17) 0.4107(9) 0.5688(14) 0.078(4) Uani 0.38(3) 1 d D U P C 2
H24D H 0.596716 0.436485 0.554628 0.118 Uiso 0.38(3) 1 calc R U P C 2
H24E H 0.526953 0.391732 0.526418 0.118 Uiso 0.38(3) 1 calc R U P C 2
H24F H 0.582707 0.387420 0.603381 0.118 Uiso 0.38(3) 1 calc R U P C 2
C25 C 0.4193(10) 0.4139(4) 0.6141(7) 0.065(2) Uani 0.62(3) 1 d D U P C 1
H25 H 0.424963 0.378500 0.605648 0.078 Uiso 0.62(3) 1 calc R U P C 1
C25A C 0.3904(15) 0.4099(7) 0.6313(11) 0.061(2) Uani 0.38(3) 1 d D U P C 2
H25A H 0.386885 0.374128 0.626482 0.074 Uiso 0.38(3) 1 calc R U P C 2
C26 C 0.3374(9) 0.4321(4) 0.6468(7) 0.062(2) Uani 0.62(3) 1 d D U P C 1
H26 H 0.288863 0.408766 0.658525 0.074 Uiso 0.62(3) 1 calc R U P C 1
C26A C 0.3178(14) 0.4351(7) 0.6667(11) 0.060(2) Uani 0.38(3) 1 d D U P C 2
H26A H 0.268641 0.415601 0.686525 0.072 Uiso 0.38(3) 1 calc R U P C 2
C27 C 0.4914(2) 0.70175(11) 0.63135(17) 0.0441(7) Uani 1 1 d . . . . .
C28 C 0.4718(2) 0.72027(11) 0.55958(17) 0.0444(7) Uani 1 1 d . . . . .
C29 C 0.3882(2) 0.70481(11) 0.51445(18) 0.0494(8) Uani 1 1 d . . . . .
H29 H 0.342932 0.682275 0.533247 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3736(3) 0.72220(13) 0.4451(2) 0.0611(9) Uani 1 1 d . . . . .
H30 H 0.317987 0.712075 0.417104 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4422(3) 0.75570(15) 0.4149(2) 0.0748(11) Uani 1 1 d . . . . .
H31 H 0.432957 0.766424 0.366531 0.090 Uiso 1 1 calc R U . . .
C32 C 0.5206(3) 0.77212(14) 0.4556(2) 0.0710(11) Uani 1 1 d . . . . .
H32 H 0.564197 0.794821 0.435124 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5388(2) 0.75575(12) 0.52914(19) 0.0528(8) Uani 1 1 d . . . . .
C34 C 0.6197(3) 0.77259(14) 0.5717(2) 0.0640(10) Uani 1 1 d . . . . .
H34 H 0.662876 0.795732 0.551705 0.077 Uiso 1 1 calc R U . . .
C35 C 0.6381(2) 0.75603(14) 0.6431(2) 0.0621(9) Uani 1 1 d . . . . .
C36 C 0.7214(3) 0.77295(19) 0.6866(3) 0.0859(13) Uani 1 1 d . . . . .
H36 H 0.763978 0.796789 0.667375 0.103 Uiso 1 1 calc R U . . .
C37 C 0.7396(3) 0.7553(2) 0.7545(3) 0.1032(17) Uani 1 1 d . . . . .
H37 H 0.793418 0.767808 0.782317 0.124 Uiso 1 1 calc R U . . .
C38 C 0.6782(3) 0.7178(2) 0.7847(2) 0.0900(14) Uani 1 1 d . . . . .
H38 H 0.693373 0.704834 0.831411 0.108 Uiso 1 1 calc R U . . .
C39 C 0.5971(3) 0.70060(16) 0.7458(2) 0.0683(10) Uani 1 1 d . . . . .
H39 H 0.556493 0.676485 0.766600 0.082 Uiso 1 1 calc R U . . .
C40 C 0.5737(2) 0.71895(13) 0.67401(19) 0.0527(8) Uani 1 1 d . . . . .
C41 C 0.1049(3) 0.56539(12) 0.60277(19) 0.0575(9) Uani 1 1 d . . . . .
H41 H 0.157321 0.586905 0.593622 0.069 Uiso 1 1 calc R U . . .
C42 C 0.0222(3) 0.56834(13) 0.5571(2) 0.0637(10) Uani 1 1 d . . . . .
H42 H 0.019282 0.591968 0.518710 0.076 Uiso 1 1 calc R U . . .
C43 C -0.0566(3) 0.53656(13) 0.56768(19) 0.0573(9) Uani 1 1 d . . . . .
C44 C -0.1477(3) 0.53829(17) 0.5181(2) 0.0809(12) Uani 1 1 d . . . . .
H44A H -0.180607 0.505482 0.519404 0.121 Uiso 1 1 calc R U . . .
H44B H -0.130597 0.545502 0.469013 0.121 Uiso 1 1 calc R U . . .
H44C H -0.190329 0.564992 0.534278 0.121 Uiso 1 1 calc R U . . .
C45 C -0.0475(2) 0.50188(12) 0.62570(18) 0.0512(8) Uani 1 1 d . . . . .
H45 H -0.098409 0.479225 0.634308 0.061 Uiso 1 1 calc R U . . .
C46 C 0.0371(2) 0.50097(11) 0.67066(17) 0.0444(7) Uani 1 1 d . . . . .
C47 C 0.0525(2) 0.46647(11) 0.73465(17) 0.0422(7) Uani 1 1 d . . . . .
C48 C -0.0160(2) 0.43304(11) 0.76144(17) 0.0455(7) Uani 1 1 d . . . . .
H48 H -0.077013 0.429149 0.736998 0.055 Uiso 1 1 calc R U . . .
C49 C 0.0072(2) 0.40534(11) 0.82515(18) 0.0442(7) Uani 1 1 d . . . . .
C50 C 0.1008(2) 0.41045(11) 0.85887(18) 0.0453(7) Uani 1 1 d . . . . .
H50 H 0.118556 0.391798 0.901021 0.054 Uiso 1 1 calc R U . . .
C51 C 0.1667(2) 0.44355(10) 0.82871(17) 0.0417(7) Uani 1 1 d . . . . .
C52 C 0.2682(2) 0.45354(11) 0.85814(18) 0.0448(7) Uani 1 1 d . . . . .
C53 C 0.3132(2) 0.42600(11) 0.91495(18) 0.0491(8) Uani 1 1 d . . . . .
H53 H 0.278987 0.400286 0.938277 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4095(2) 0.43659(12) 0.9374(2) 0.0548(8) Uani 1 1 d . . . . .
C55 C 0.4587(3) 0.40689(15) 0.9997(2) 0.0766(12) Uani 1 1 d . . . . .
H55A H 0.411287 0.397897 1.034242 0.115 Uiso 1 1 calc R U . . .
H55B H 0.509030 0.427883 1.023298 0.115 Uiso 1 1 calc R U . . .
H55C H 0.487274 0.375897 0.981241 0.115 Uiso 1 1 calc R U . . .
C56 C 0.4567(2) 0.47454(13) 0.9000(2) 0.0597(9) Uani 1 1 d . . . . .
H56 H 0.521950 0.482223 0.912565 0.072 Uiso 1 1 calc R U . . .
C57 C 0.4073(2) 0.50122(13) 0.8439(2) 0.0576(9) Uani 1 1 d . . . . .
H57 H 0.440502 0.527110 0.820108 0.069 Uiso 1 1 calc R U . . .
C58 C -0.0668(2) 0.37293(12) 0.86055(17) 0.0470(7) Uani 1 1 d . . . . .
C59 C -0.1320(2) 0.39721(14) 0.90660(19) 0.0538(8) Uani 1 1 d . . . . .
C60 C -0.1312(3) 0.45133(15) 0.9207(2) 0.0690(10) Uani 1 1 d . . . . .
H60 H -0.085518 0.472040 0.898888 0.083 Uiso 1 1 calc R U . . .
C61 C -0.1950(3) 0.47360(19) 0.9651(3) 0.0873(13) Uani 1 1 d . . . . .
H61 H -0.192682 0.509139 0.973201 0.105 Uiso 1 1 calc R U . . .
C62 C -0.2644(3) 0.4435(2) 0.9988(3) 0.0898(14) Uani 1 1 d . . . . .
H62 H -0.308531 0.459379 1.028471 0.108 Uiso 1 1 calc R U . . .
C63 C -0.2687(3) 0.3920(2) 0.9890(2) 0.0816(13) Uani 1 1 d . . . . .
H63 H -0.314716 0.372667 1.012749 0.098 Uiso 1 1 calc R U . . .
C64 C -0.2024(2) 0.36624(16) 0.9421(2) 0.0624(9) Uani 1 1 d . . . . .
C65 C -0.2029(3) 0.31326(17) 0.9310(2) 0.0682(11) Uani 1 1 d . . . . .
H65 H -0.249196 0.293360 0.953531 0.082 Uiso 1 1 calc R U . . .
C66 C -0.1374(2) 0.28860(13) 0.8876(2) 0.0576(9) Uani 1 1 d . . . . .
C67 C -0.1352(3) 0.23407(16) 0.8784(3) 0.0764(12) Uani 1 1 d . . . . .
H67 H -0.179443 0.213681 0.902388 0.092 Uiso 1 1 calc R U . . .
C68 C -0.0711(3) 0.21123(15) 0.8362(3) 0.0771(12) Uani 1 1 d . . . . .
H68 H -0.070687 0.175339 0.832005 0.093 Uiso 1 1 calc R U . . .
C69 C -0.0038(3) 0.24122(14) 0.7977(2) 0.0708(10) Uani 1 1 d . . . . .
H69 H 0.039614 0.224981 0.767802 0.085 Uiso 1 1 calc R U . . .
C70 C -0.0028(2) 0.29338(12) 0.8045(2) 0.0568(9) Uani 1 1 d . . . . .
H70 H 0.041364 0.312718 0.778936 0.068 Uiso 1 1 calc R U . . .
C71 C -0.0679(2) 0.31901(12) 0.85000(18) 0.0483(8) Uani 1 1 d . . . . .
O1 O 0.1422(3) 0.35954(13) 0.6641(2) 0.1041(10) Uani 1 1 d . . . . .
N7 N 0.1343(3) 0.31821(13) 0.5547(2) 0.0806(10) Uani 1 1 d . . . . .
C1 C 0.0944(3) 0.34447(17) 0.6119(3) 0.0809(13) Uani 1 1 d . . . . .
H1 H 0.027288 0.350621 0.609438 0.097 Uiso 1 1 calc R U . . .
C2 C 0.2380(4) 0.3073(2) 0.5536(4) 0.1109(18) Uani 1 1 d . . . . .
H2A H 0.264164 0.323974 0.511986 0.166 Uiso 1 1 calc R U . . .
H2B H 0.247888 0.270628 0.550334 0.166 Uiso 1 1 calc R U . . .
H2C H 0.270826 0.320232 0.597611 0.166 Uiso 1 1 calc R U . . .
C3 C 0.0743(4) 0.30091(19) 0.4925(3) 0.1036(16) Uani 1 1 d . . . . .
H3A H 0.006938 0.308851 0.499753 0.155 Uiso 1 1 calc R U . . .
H3B H 0.081629 0.264184 0.486826 0.155 Uiso 1 1 calc R U . . .
H3C H 0.094089 0.318150 0.449240 0.155 Uiso 1 1 calc R U . . .
O2 O 0.5977(4) 0.5595(3) 0.8070(5) 0.203(3) Uani 0.807(4) 1 d . U P A 1
O2A O 0.6668(15) 0.5860(11) 0.6209(15) 0.160(6) Uani 0.193(4) 1 d D U P A 2
N8 N 0.7446(5) 0.5758(3) 0.7598(5) 0.129(2) Uani 0.807(4) 1 d . U P A 1
N8A N 0.7877(15) 0.5930(10) 0.7118(13) 0.129(4) Uani 0.193(4) 1 d D U P A 2
C4 C 0.6822(7) 0.5712(4) 0.8127(6) 0.148(3) Uani 0.807(4) 1 d . U P A 1
H4 H 0.707564 0.577823 0.859943 0.178 Uiso 0.807(4) 1 calc R U P A 1
C4A C 0.775(3) 0.5519(13) 0.761(2) 0.160(5) Uani 0.193(4) 1 d D U P A 2
H4AA H 0.706843 0.547143 0.767718 0.240 Uiso 0.193(4) 1 calc R U P A 2
H4AB H 0.808725 0.559896 0.807107 0.240 Uiso 0.193(4) 1 calc R U P A 2
H4AC H 0.801986 0.520772 0.741525 0.240 Uiso 0.193(4) 1 calc R U P A 2
C5 C 0.7010(8) 0.5596(5) 0.6915(6) 0.171(3) Uani 0.807(4) 1 d . U P A 1
H5A H 0.730755 0.527881 0.676859 0.256 Uiso 0.807(4) 1 calc R U P A 1
H5B H 0.710540 0.585821 0.655373 0.256 Uiso 0.807(4) 1 calc R U P A 1
H5C H 0.632142 0.554219 0.695964 0.256 Uiso 0.807(4) 1 calc R U P A 1
C5A C 0.7284(19) 0.6058(12) 0.6558(14) 0.129(5) Uani 0.193(4) 1 d D U P A 2
H5AA H 0.738998 0.639590 0.640525 0.155 Uiso 0.193(4) 1 calc R U P A 2
C6 C 0.8410(6) 0.5939(5) 0.7708(6) 0.169(4) Uani 0.807(4) 1 d . U P A 1
H6A H 0.846850 0.613922 0.814983 0.253 Uiso 0.807(4) 1 calc R U P A 1
H6B H 0.856898 0.615202 0.730101 0.253 Uiso 0.807(4) 1 calc R U P A 1
H6C H 0.885107 0.565016 0.774638 0.253 Uiso 0.807(4) 1 calc R U P A 1
C6A C 0.867(2) 0.6270(13) 0.733(2) 0.140(7) Uani 0.193(4) 1 d D U P A 2
H6AA H 0.874380 0.652224 0.694974 0.210 Uiso 0.193(4) 1 calc R U P A 2
H6AB H 0.926151 0.607331 0.739946 0.210 Uiso 0.193(4) 1 calc R U P A 2
H6AC H 0.853117 0.644269 0.777499 0.210 Uiso 0.193(4) 1 calc R U P A 2
O3 O 0.3179(3) 0.78344(10) 0.76023(17) 0.0890(9) Uani 1 1 d . . . . .
N9 N 0.3639(3) 0.86397(12) 0.73076(19) 0.0704(8) Uani 1 1 d . . . . .
C7 C 0.3054(3) 0.83006(15) 0.7594(2) 0.0686(10) Uani 1 1 d . . . . .
H7 H 0.250056 0.842730 0.780717 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4482(5) 0.8467(2) 0.6939(4) 0.128(2) Uani 1 1 d . . . . .
H8A H 0.506685 0.857900 0.720723 0.193 Uiso 1 1 calc R U . . .
H8B H 0.446378 0.861030 0.645447 0.193 Uiso 1 1 calc R U . . .
H8C H 0.447714 0.809558 0.690902 0.193 Uiso 1 1 calc R U . . .
C9 C 0.3419(4) 0.91864(15) 0.7298(3) 0.0940(14) Uani 1 1 d . . . . .
H9A H 0.323587 0.929227 0.680602 0.141 Uiso 1 1 calc R U . . .
H9B H 0.398620 0.937705 0.747456 0.141 Uiso 1 1 calc R U . . .
H9C H 0.288777 0.925362 0.760576 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.939(2) . ?
Co1 N2 1.927(2) . ?
Co1 N3 2.117(2) . ?
Co1 N4 2.228(13) . ?
Co1 N4A 1.93(2) . ?
Co1 N5 2.073(3) . ?
Co1 N6 2.068(3) . ?
N1 C16 1.351(3) . ?
N1 C20 1.348(4) . ?
N2 C47 1.345(4) . ?
N2 C51 1.344(4) . ?
N3 C10 1.338(4) . ?
N3 C15 1.359(3) . ?
N4 C21 1.327(10) . ?
N4 C26 1.348(10) . ?
N4A C21 1.426(16) . ?
N4A C26A 1.388(15) . ?
N5 C41 1.342(4) . ?
N5 C46 1.358(4) . ?
N6 C52 1.359(4) . ?
N6 C57 1.335(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 C13 1.500(4) . ?
C12 C14 1.386(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 C16 1.473(4) . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(4) . ?
C18 C19 1.384(4) . ?
C18 C27 1.496(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C20 C21 1.473(4) . ?
C21 C22 1.396(11) . ?
C21 C22A 1.373(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(10) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.388(15) . ?
C23 C24 1.491(10) . ?
C23 C25 1.367(10) . ?
C23A C24A 1.459(15) . ?
C23A C25A 1.397(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(10) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.378(14) . ?
C26 H26 0.9300 . ?
C26A H26A 0.9300 . ?
C27 C28 1.409(4) . ?
C27 C40 1.406(4) . ?
C28 C29 1.429(4) . ?
C28 C33 1.431(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.351(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.412(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.339(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.420(5) . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 C36 1.422(5) . ?
C35 C40 1.439(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.333(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.416(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.358(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.417(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.370(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(5) . ?
C43 C44 1.501(5) . ?
C43 C45 1.389(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 C47 1.477(4) . ?
C47 C48 1.384(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(4) . ?
C49 C50 1.397(4) . ?
C49 C58 1.489(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(4) . ?
C51 C52 1.484(4) . ?
C52 C53 1.376(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(4) . ?
C54 C55 1.502(5) . ?
C54 C56 1.377(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C57 1.381(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.408(5) . ?
C58 C71 1.406(4) . ?
C59 C60 1.421(5) . ?
C59 C64 1.436(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.353(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.397(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.342(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.445(6) . ?
C64 C65 1.383(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(6) . ?
C66 C67 1.419(5) . ?
C66 C71 1.438(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.338(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.421(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.353(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.417(5) . ?
O1 C1 1.193(5) . ?
N7 C1 1.385(6) . ?
N7 C2 1.448(6) . ?
N7 C3 1.437(6) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O2 C4 1.192(9) . ?
O2A C5A 1.15(3) . ?
N8 C4 1.331(12) . ?
N8 C5 1.418(11) . ?
N8 C6 1.403(11) . ?
N8A C4A 1.407(17) . ?
N8A C5A 1.312(16) . ?
N8A C6A 1.429(16) . ?
C4 H4 0.9300 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5A H5AA 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
O3 C7 1.216(4) . ?
N9 C7 1.315(5) . ?
N9 C8 1.440(6) . ?
N9 C9 1.444(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 78.51(9) . . ?
N1 Co1 N4 79.0(3) . . ?
N1 Co1 N5 100.57(10) . . ?
N1 Co1 N6 100.77(10) . . ?
N2 Co1 N1 176.73(10) . . ?
N2 Co1 N3 98.22(10) . . ?
N2 Co1 N4 104.3(3) . . ?
N2 Co1 N4A 105.0(5) . . ?
N2 Co1 N5 79.29(10) . . ?
N2 Co1 N6 79.52(9) . . ?
N3 Co1 N4 157.4(3) . . ?
N4A Co1 N1 78.3(5) . . ?
N4A Co1 N3 156.6(5) . . ?
N4A Co1 N5 96.5(8) . . ?
N4A Co1 N6 85.7(8) . . ?
N5 Co1 N3 90.81(10) . . ?
N5 Co1 N4 95.2(4) . . ?
N6 Co1 N3 95.55(10) . . ?
N6 Co1 N4 86.7(4) . . ?
N6 Co1 N5 158.54(9) . . ?
C16 N1 Co1 120.10(19) . . ?
C20 N1 Co1 119.54(19) . . ?
C20 N1 C16 120.3(2) . . ?
C47 N2 Co1 119.73(19) . . ?
C51 N2 Co1 119.48(19) . . ?
C51 N2 C47 120.5(2) . . ?
C10 N3 Co1 129.0(2) . . ?
C10 N3 C15 117.4(2) . . ?
C15 N3 Co1 113.36(18) . . ?
C21 N4 Co1 108.4(7) . . ?
C21 N4 C26 117.5(8) . . ?
C26 N4 Co1 132.4(7) . . ?
C21 N4A Co1 120.8(11) . . ?
C26A N4A Co1 123.0(11) . . ?
C26A N4A C21 114.9(14) . . ?
C41 N5 Co1 129.2(2) . . ?
C41 N5 C46 117.0(3) . . ?
C46 N5 Co1 113.9(2) . . ?
C52 N6 Co1 113.90(19) . . ?
C57 N6 Co1 129.2(2) . . ?
C57 N6 C52 116.8(3) . . ?
N3 C10 H10 118.3 . . ?
N3 C10 C11 123.5(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 121.5(3) . . ?
C14 C12 C11 117.3(3) . . ?
C14 C12 C13 121.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14 119.8 . . ?
C15 C14 C12 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 C16 114.1(2) . . ?
C14 C15 C16 124.0(3) . . ?
N1 C16 C15 113.6(2) . . ?
N1 C16 C17 120.5(3) . . ?
C17 C16 C15 125.9(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C27 123.0(3) . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 C27 118.5(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
N1 C20 C19 120.8(3) . . ?
N1 C20 C21 114.2(3) . . ?
C19 C20 C21 125.0(3) . . ?
N4 C21 C20 117.9(6) . . ?
N4 C21 C22 122.9(7) . . ?
N4A C21 C20 106.7(8) . . ?
C22 C21 C20 119.1(6) . . ?
C22A C21 N4A 122.5(12) . . ?
C22A C21 C20 130.7(10) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22A H22A 119.1 . . ?
C21 C22A C23A 121.8(17) . . ?
C23A C22A H22A 119.1 . . ?
C22 C23 C24 122.7(8) . . ?
C25 C23 C22 115.7(9) . . ?
C25 C23 C24 121.6(8) . . ?
C22A C23A C24A 119.4(14) . . ?
C22A C23A C25A 115.8(14) . . ?
C25A C23A C24A 124.8(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25 H25 118.9 . . ?
C23 C25 C26 122.1(9) . . ?
C26 C25 H25 118.9 . . ?
C23A C25A H25A 118.6 . . ?
C26A C25A C23A 122.8(14) . . ?
C26A C25A H25A 118.6 . . ?
N4 C26 C25 121.8(9) . . ?
N4 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N4A C26A H26A 119.0 . . ?
C25A C26A N4A 122.0(15) . . ?
C25A C26A H26A 119.0 . . ?
C28 C27 C18 119.4(3) . . ?
C40 C27 C18 119.4(3) . . ?
C40 C27 C28 121.0(3) . . ?
C27 C28 C29 123.2(3) . . ?
C27 C28 C33 119.2(3) . . ?
C29 C28 C33 117.6(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 118.5(3) . . ?
C34 C33 C28 119.3(3) . . ?
C34 C33 C32 122.1(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 C40 119.6(3) . . ?
C36 C35 C40 118.2(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C27 C40 C35 118.7(3) . . ?
C27 C40 C39 122.8(3) . . ?
C39 C40 C35 118.4(3) . . ?
N5 C41 H41 118.4 . . ?
N5 C41 C42 123.2(3) . . ?
C42 C41 H41 118.4 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.9(3) . . ?
C42 C43 C45 117.0(3) . . ?
C45 C43 C44 121.1(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 119.9 . . ?
C46 C45 C43 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
N5 C46 C45 122.2(3) . . ?
N5 C46 C47 113.8(3) . . ?
C45 C46 C47 124.0(3) . . ?
N2 C47 C46 113.2(2) . . ?
N2 C47 C48 120.8(3) . . ?
C48 C47 C46 126.0(3) . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 118.9(3) . . ?
C48 C49 C58 121.7(3) . . ?
C50 C49 C58 119.3(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(3) . . ?
C51 C50 H50 120.5 . . ?
N2 C51 C50 121.3(3) . . ?
N2 C51 C52 113.1(2) . . ?
C50 C51 C52 125.5(3) . . ?
N6 C52 C51 113.6(3) . . ?
N6 C52 C53 122.7(3) . . ?
C53 C52 C51 123.7(3) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.2(3) . . ?
C56 C54 C53 117.3(3) . . ?
C56 C54 C55 122.5(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56 120.0 . . ?
C54 C56 C57 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
N6 C57 C56 123.2(3) . . ?
N6 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C59 C58 C49 118.6(3) . . ?
C71 C58 C49 119.9(3) . . ?
C71 C58 C59 121.4(3) . . ?
C58 C59 C60 123.3(3) . . ?
C58 C59 C64 119.1(3) . . ?
C60 C59 C64 117.6(3) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 C59 121.9(4) . . ?
C61 C60 H60 119.0 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(5) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 C63 118.2(4) . . ?
C65 C64 C59 118.8(3) . . ?
C65 C64 C63 123.0(4) . . ?
C64 C65 H65 118.6 . . ?
C64 C65 C66 122.8(3) . . ?
C66 C65 H65 118.6 . . ?
C65 C66 C67 122.9(3) . . ?
C65 C66 C71 119.3(3) . . ?
C67 C66 C71 117.8(4) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 C66 121.7(4) . . ?
C68 C67 H67 119.2 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.7(4) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.1(4) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121.0(3) . . ?
C71 C70 H70 119.5 . . ?
C58 C71 C66 118.5(3) . . ?
C58 C71 C70 122.8(3) . . ?
C70 C71 C66 118.7(3) . . ?
C1 N7 C2 122.2(4) . . ?
C1 N7 C3 121.3(4) . . ?
C3 N7 C2 116.5(4) . . ?
O1 C1 N7 123.0(5) . . ?
O1 C1 H1 118.5 . . ?
N7 C1 H1 118.5 . . ?
N7 C2 H2A 109.5 . . ?
N7 C2 H2B 109.5 . . ?
N7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N7 C3 H3A 109.5 . . ?
N7 C3 H3B 109.5 . . ?
N7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 N8 C5 111.1(8) . . ?
C4 N8 C6 124.2(8) . . ?
C6 N8 C5 124.7(9) . . ?
C4A N8A C6A 114.0(15) . . ?
C5A N8A C4A 126.7(17) . . ?
C5A N8A C6A 118.7(17) . . ?
O2 C4 N8 128.1(11) . . ?
O2 C4 H4 116.0 . . ?
N8 C4 H4 116.0 . . ?
N8A C4A H4AA 109.5 . . ?
N8A C4A H4AB 109.5 . . ?
N8A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N8 C5 H5A 109.5 . . ?
N8 C5 H5B 109.5 . . ?
N8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2A C5A N8A 136(3) . . ?
O2A C5A H5AA 111.8 . . ?
N8A C5A H5AA 111.8 . . ?
N8 C6 H6A 109.5 . . ?
N8 C6 H6B 109.5 . . ?
N8 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8A C6A H6AA 109.5 . . ?
N8A C6A H6AB 109.5 . . ?
N8A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7 N9 C8 120.1(4) . . ?
C7 N9 C9 121.7(4) . . ?
C8 N9 C9 118.0(4) . . ?
O3 C7 N9 125.1(4) . . ?
O3 C7 H7 117.4 . . ?
N9 C7 H7 117.4 . . ?
N9 C8 H8A 109.5 . . ?
N9 C8 H8B 109.5 . . ?
N9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 H9A 109.5 . . ?
N9 C9 H9B 109.5 . . ?
N9 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C16 C15 3.9(3) . . . . ?
Co1 N1 C16 C17 -175.3(2) . . . . ?
Co1 N1 C20 C19 176.1(2) . . . . ?
Co1 N1 C20 C21 -5.3(4) . . . . ?
Co1 N2 C47 C46 4.8(3) . . . . ?
Co1 N2 C47 C48 -172.7(2) . . . . ?
Co1 N2 C51 C50 171.4(2) . . . . ?
Co1 N2 C51 C52 -6.9(3) . . . . ?
Co1 N3 C10 C11 -174.8(3) . . . . ?
Co1 N3 C15 C14 176.5(2) . . . . ?
Co1 N3 C15 C16 -3.6(3) . . . . ?
Co1 N4 C21 C20 -10.8(11) . . . . ?
Co1 N4 C21 C22 166.6(12) . . . . ?
Co1 N4 C26 C25 -161.8(10) . . . . ?
Co1 N4A C21 C20 -7(2) . . . . ?
Co1 N4A C21 C22A 169(2) . . . . ?
Co1 N4A C26A C25A -168.8(16) . . . . ?
Co1 N5 C41 C42 -177.9(3) . . . . ?
Co1 N5 C46 C45 178.8(2) . . . . ?
Co1 N5 C46 C47 -0.2(3) . . . . ?
Co1 N6 C52 C51 -0.2(3) . . . . ?
Co1 N6 C52 C53 177.9(2) . . . . ?
Co1 N6 C57 C56 -176.7(3) . . . . ?
N1 C16 C17 C18 -1.5(4) . . . . ?
N1 C20 C21 N4 11.3(9) . . . . ?
N1 C20 C21 N4A 7.5(12) . . . . ?
N1 C20 C21 C22 -166.1(11) . . . . ?
N1 C20 C21 C22A -168(2) . . . . ?
N2 C47 C48 C49 1.3(5) . . . . ?
N2 C51 C52 N6 4.3(4) . . . . ?
N2 C51 C52 C53 -173.8(3) . . . . ?
N3 C10 C11 C12 -0.3(5) . . . . ?
N3 C15 C16 N1 0.2(4) . . . . ?
N3 C15 C16 C17 179.3(3) . . . . ?
N4 C21 C22 C23 0(2) . . . . ?
N4A C21 C22A C23A -2(4) . . . . ?
N5 C41 C42 C43 -1.2(6) . . . . ?
N5 C46 C47 N2 -2.7(4) . . . . ?
N5 C46 C47 C48 174.6(3) . . . . ?
N6 C52 C53 C54 -0.3(5) . . . . ?
C10 N3 C15 C14 0.7(4) . . . . ?
C10 N3 C15 C16 -179.4(3) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C10 C11 C12 C14 -0.6(5) . . . . ?
C11 C12 C14 C15 1.6(5) . . . . ?
C12 C14 C15 N3 -1.6(5) . . . . ?
C12 C14 C15 C16 178.5(3) . . . . ?
C13 C12 C14 C15 -177.5(3) . . . . ?
C14 C15 C16 N1 -179.9(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 N3 C10 C11 0.3(5) . . . . ?
C15 C16 C17 C18 179.5(3) . . . . ?
C16 N1 C20 C19 -1.6(4) . . . . ?
C16 N1 C20 C21 177.0(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C18 C27 179.9(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C17 C18 C27 C28 -103.1(4) . . . . ?
C17 C18 C27 C40 82.1(4) . . . . ?
C18 C19 C20 N1 -0.1(5) . . . . ?
C18 C19 C20 C21 -178.6(3) . . . . ?
C18 C27 C28 C29 6.5(4) . . . . ?
C18 C27 C28 C33 -172.6(3) . . . . ?
C18 C27 C40 C35 174.8(3) . . . . ?
C18 C27 C40 C39 -4.0(5) . . . . ?
C19 C18 C27 C28 77.1(4) . . . . ?
C19 C18 C27 C40 -97.8(4) . . . . ?
C19 C20 C21 N4 -170.1(9) . . . . ?
C19 C20 C21 N4A -174.0(12) . . . . ?
C19 C20 C21 C22 12.4(12) . . . . ?
C19 C20 C21 C22A 10(2) . . . . ?
C20 N1 C16 C15 -178.4(3) . . . . ?
C20 N1 C16 C17 2.4(4) . . . . ?
C20 C21 C22 C23 177.0(11) . . . . ?
C20 C21 C22A C23A 173.0(16) . . . . ?
C21 N4 C26 C25 1.4(17) . . . . ?
C21 N4A C26A C25A -2(3) . . . . ?
C21 C22 C23 C24 -177.0(15) . . . . ?
C21 C22 C23 C25 0(2) . . . . ?
C21 C22A C23A C24A -176(3) . . . . ?
C21 C22A C23A C25A 3(4) . . . . ?
C22 C23 C25 C26 0.7(16) . . . . ?
C22A C23A C25A C26A -3(3) . . . . ?
C23 C25 C26 N4 -1.6(15) . . . . ?
C23A C25A C26A N4A 2(3) . . . . ?
C24 C23 C25 C26 178.0(11) . . . . ?
C24A C23A C25A C26A 175.7(19) . . . . ?
C26 N4 C21 C20 -177.8(8) . . . . ?
C26 N4 C21 C22 -0.4(19) . . . . ?
C26A N4A C21 C20 -174.7(14) . . . . ?
C26A N4A C21 C22A 1(3) . . . . ?
C27 C18 C19 C20 -179.1(3) . . . . ?
C27 C28 C29 C30 -177.9(3) . . . . ?
C27 C28 C33 C32 177.0(3) . . . . ?
C27 C28 C33 C34 -2.3(5) . . . . ?
C28 C27 C40 C35 0.0(5) . . . . ?
C28 C27 C40 C39 -178.7(3) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C28 C33 C34 C35 0.2(5) . . . . ?
C29 C28 C33 C32 -2.1(4) . . . . ?
C29 C28 C33 C34 178.6(3) . . . . ?
C29 C30 C31 C32 -2.5(6) . . . . ?
C30 C31 C32 C33 1.5(6) . . . . ?
C31 C32 C33 C28 0.8(6) . . . . ?
C31 C32 C33 C34 -179.9(4) . . . . ?
C32 C33 C34 C35 -179.1(4) . . . . ?
C33 C28 C29 C30 1.2(4) . . . . ?
C33 C34 C35 C36 179.5(4) . . . . ?
C33 C34 C35 C40 2.0(6) . . . . ?
C34 C35 C36 C37 -177.8(5) . . . . ?
C34 C35 C40 C27 -2.1(5) . . . . ?
C34 C35 C40 C39 176.7(3) . . . . ?
C35 C36 C37 C38 2.0(8) . . . . ?
C36 C35 C40 C27 -179.7(3) . . . . ?
C36 C35 C40 C39 -0.9(5) . . . . ?
C36 C37 C38 C39 -2.6(8) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C39 C40 C27 179.1(4) . . . . ?
C38 C39 C40 C35 0.3(6) . . . . ?
C40 C27 C28 C29 -178.8(3) . . . . ?
C40 C27 C28 C33 2.1(4) . . . . ?
C40 C35 C36 C37 -0.3(7) . . . . ?
C41 N5 C46 C45 -1.1(4) . . . . ?
C41 N5 C46 C47 179.9(3) . . . . ?
C41 C42 C43 C44 -179.2(3) . . . . ?
C41 C42 C43 C45 -0.4(5) . . . . ?
C42 C43 C45 C46 1.2(5) . . . . ?
C43 C45 C46 N5 -0.5(5) . . . . ?
C43 C45 C46 C47 178.4(3) . . . . ?
C44 C43 C45 C46 -180.0(3) . . . . ?
C45 C46 C47 N2 178.3(3) . . . . ?
C45 C46 C47 C48 -4.4(5) . . . . ?
C46 N5 C41 C42 1.9(5) . . . . ?
C46 C47 C48 C49 -175.9(3) . . . . ?
C47 N2 C51 C50 -2.8(4) . . . . ?
C47 N2 C51 C52 178.9(3) . . . . ?
C47 C48 C49 C50 -2.6(5) . . . . ?
C47 C48 C49 C58 173.8(3) . . . . ?
C48 C49 C50 C51 1.3(5) . . . . ?
C48 C49 C58 C59 -82.2(4) . . . . ?
C48 C49 C58 C71 100.3(4) . . . . ?
C49 C50 C51 N2 1.5(5) . . . . ?
C49 C50 C51 C52 179.5(3) . . . . ?
C49 C58 C59 C60 0.4(5) . . . . ?
C49 C58 C59 C64 -178.8(3) . . . . ?
C49 C58 C71 C66 177.2(3) . . . . ?
C49 C58 C71 C70 -2.1(4) . . . . ?
C50 C49 C58 C59 94.1(4) . . . . ?
C50 C49 C58 C71 -83.3(4) . . . . ?
C50 C51 C52 N6 -173.8(3) . . . . ?
C50 C51 C52 C53 8.1(5) . . . . ?
C51 N2 C47 C46 178.9(3) . . . . ?
C51 N2 C47 C48 1.4(4) . . . . ?
C51 C52 C53 C54 177.7(3) . . . . ?
C52 N6 C57 C56 0.0(5) . . . . ?
C52 C53 C54 C55 179.6(3) . . . . ?
C52 C53 C54 C56 -0.9(5) . . . . ?
C53 C54 C56 C57 1.6(5) . . . . ?
C54 C56 C57 N6 -1.2(5) . . . . ?
C55 C54 C56 C57 -178.9(4) . . . . ?
C57 N6 C52 C51 -177.4(3) . . . . ?
C57 N6 C52 C53 0.8(5) . . . . ?
C58 C49 C50 C51 -175.2(3) . . . . ?
C58 C59 C60 C61 179.8(4) . . . . ?
C58 C59 C64 C63 -179.9(3) . . . . ?
C58 C59 C64 C65 1.1(5) . . . . ?
C59 C58 C71 C66 -0.2(4) . . . . ?
C59 C58 C71 C70 -179.5(3) . . . . ?
C59 C60 C61 C62 0.1(7) . . . . ?
C59 C64 C65 C66 0.9(5) . . . . ?
C60 C59 C64 C63 0.8(5) . . . . ?
C60 C59 C64 C65 -178.2(3) . . . . ?
C60 C61 C62 C63 1.0(7) . . . . ?
C61 C62 C63 C64 -1.2(7) . . . . ?
C62 C63 C64 C59 0.2(6) . . . . ?
C62 C63 C64 C65 179.2(4) . . . . ?
C63 C64 C65 C66 -178.1(3) . . . . ?
C64 C59 C60 C61 -1.0(6) . . . . ?
C64 C65 C66 C67 177.4(3) . . . . ?
C64 C65 C66 C71 -2.5(5) . . . . ?
C65 C66 C67 C68 180.0(4) . . . . ?
C65 C66 C71 C58 2.1(5) . . . . ?
C65 C66 C71 C70 -178.6(3) . . . . ?
C66 C67 C68 C69 -1.2(6) . . . . ?
C67 C66 C71 C58 -177.8(3) . . . . ?
C67 C66 C71 C70 1.5(4) . . . . ?
C67 C68 C69 C70 1.2(6) . . . . ?
C68 C69 C70 C71 0.3(6) . . . . ?
C69 C70 C71 C58 177.7(3) . . . . ?
C69 C70 C71 C66 -1.6(5) . . . . ?
C71 C58 C59 C60 177.8(3) . . . . ?
C71 C58 C59 C64 -1.4(5) . . . . ?
C71 C66 C67 C68 -0.1(6) . . . . ?
C2 N7 C1 O1 -0.6(7) . . . . ?
C3 N7 C1 O1 -179.7(4) . . . . ?
C4A N8A C5A O2A -19(6) . . . . ?
C5 N8 C4 O2 -6.1(15) . . . . ?
C6 N8 C4 O2 174.4(11) . . . . ?
C6A N8A C5A O2A 170(3) . . . . ?
C8 N9 C7 O3 3.0(7) . . . . ?
C9 N9 C7 O3 177.8(4) . . . . ?

_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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2451752'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H46 Co N6, 2(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C62 H47 Cl2 Co N6 O8.50'
_chemical_formula_weight         1141.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4506(13)
_cell_length_b                   13.3583(16)
_cell_length_c                   21.424(3)
_cell_angle_alpha                105.657(3)
_cell_angle_beta                 91.317(4)
_cell_angle_gamma                104.218(3)
_cell_volume                     2778.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.8660.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7074
_reflns_number_total             9809
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+2.1064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O9(0.5) H9a(0.5) H9b(0.5)
3.a Riding coordinates:
 O9(H9a,H9b)
3.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C5(H5), C41(H41), C1(H1), C2(H2), C44(H44), C36(H36), C8(H8),
 C10(H10), C47(H47), C61(H61), C56(H56), C51(H51), C48(H48), C54(H54), C58(H58),
  C60(H60), C59(H59), C13(H13), C33(H33), C30(H30), C25(H25), C53(H53),
 C32(H32), C52(H52), C17(H17), C20(H20), C16(H16), C27(H27), C29(H29), C23(H23),
  C28(H28), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C46(H46a,H46b,H46c), C35(H35a,H35b,H35c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34194(4) 0.31289(3) 0.25528(2) 0.03489(15) Uani 1 1 d . . . . .
Cl2 Cl 0.88379(10) 0.34066(8) 0.55824(5) 0.0632(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7511(2) 0.07941(13) 0.11815(8) 0.1109(5) Uani 1 1 d . . . . .
N3 N 0.2555(3) 0.2713(2) 0.33368(13) 0.0357(6) Uani 1 1 d . . . . .
N2 N 0.4249(2) 0.4631(2) 0.30029(12) 0.0327(6) Uani 1 1 d . . . . .
N6 N 0.5308(3) 0.3055(2) 0.28439(13) 0.0392(7) Uani 1 1 d . . . . .
N1 N 0.2661(3) 0.1603(2) 0.21729(12) 0.0355(6) Uani 1 1 d . . . . .
N5 N 0.1946(3) 0.3873(2) 0.23613(13) 0.0432(7) Uani 1 1 d . . . . .
N4 N 0.4005(3) 0.2933(2) 0.16216(15) 0.0468(7) Uani 1 1 d . . . . .
C38 C 0.3564(3) 0.5375(2) 0.30343(15) 0.0331(7) Uani 1 1 d . . . . .
C6 C 0.2007(3) 0.1644(2) 0.32232(15) 0.0336(7) Uani 1 1 d . . . . .
O8 O 0.8205(3) 0.2576(2) 0.58784(16) 0.0797(9) Uani 1 1 d . . . . .
C43 C 0.6102(3) 0.4005(3) 0.32104(16) 0.0357(7) Uani 1 1 d . . . . .
C42 C 0.5476(3) 0.4907(2) 0.33104(15) 0.0343(7) Uani 1 1 d . . . . .
C39 C 0.4117(3) 0.6439(3) 0.33792(16) 0.0376(8) Uani 1 1 d . . . . .
H39 H 0.364267 0.694862 0.339459 0.045 Uiso 1 1 calc R U . . .
O5 O 0.8195(3) 0.4259(2) 0.57450(17) 0.0869(10) Uani 1 1 d . . . . .
C7 C 0.2048(3) 0.1004(3) 0.25455(15) 0.0352(7) Uani 1 1 d . . . . .
C37 C 0.2234(3) 0.4927(3) 0.26745(15) 0.0350(7) Uani 1 1 d . . . . .
C45 C 0.7932(3) 0.3224(3) 0.32704(17) 0.0413(8) Uani 1 1 d . . . . .
C5 C 0.1464(3) 0.1204(3) 0.37022(15) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.111454 0.046319 0.360857 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5996(3) 0.7902(3) 0.40564(16) 0.0358(7) Uani 1 1 d . . . . .
C3 C 0.1440(3) 0.1866(3) 0.43237(16) 0.0374(8) Uani 1 1 d . . . . .
O7 O 0.8708(4) 0.2927(3) 0.48977(15) 0.0890(10) Uani 1 1 d . . . . .
C62 C 0.6788(3) 0.8563(3) 0.37194(17) 0.0390(8) Uani 1 1 d . . . . .
C40 C 0.5378(3) 0.6747(2) 0.37026(16) 0.0357(7) Uani 1 1 d . . . . .
C41 C 0.6064(3) 0.5966(3) 0.36642(17) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.691326 0.615183 0.387459 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5758(3) 0.8329(3) 0.47030(17) 0.0380(8) Uani 1 1 d . . . . .
C12 C 0.3680(3) 0.1910(3) 0.12440(16) 0.0393(8) Uani 1 1 d . . . . .
C9 C 0.1727(3) -0.0601(3) 0.16540(16) 0.0408(8) Uani 1 1 d . . . . .
C1 C 0.2521(3) 0.3354(3) 0.39342(16) 0.0415(8) Uani 1 1 d . . . . .
H1 H 0.288537 0.409146 0.402023 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1967(3) 0.2958(3) 0.44258(17) 0.0435(8) Uani 1 1 d . . . . .
H2 H 0.194703 0.343294 0.483059 0.052 Uiso 1 1 calc R U . . .
C44 C 0.7389(3) 0.4105(3) 0.34358(17) 0.0417(8) Uani 1 1 d . . . . .
H44 H 0.789663 0.476489 0.369962 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2256(4) -0.2372(3) 0.14577(17) 0.0452(9) Uani 1 1 d . . . . .
C55 C 0.6338(3) 0.9448(3) 0.50251(17) 0.0422(8) Uani 1 1 d . . . . .
C36 C 0.1337(3) 0.5535(3) 0.26634(17) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.157102 0.626645 0.288257 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1580(3) -0.0104(3) 0.22982(16) 0.0410(8) Uani 1 1 d . . . . .
H8 H 0.116935 -0.051321 0.256173 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7290(3) 0.9690(3) 0.40343(18) 0.0406(8) Uani 1 1 d . . . . .
C18 C 0.1324(4) -0.1800(3) 0.13901(16) 0.0437(9) Uani 1 1 d . . . . .
C11 C 0.2842(3) 0.1132(3) 0.15500(15) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.2365(4) 0.0037(3) 0.12754(17) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.246700 -0.027346 0.084179 0.054 Uiso 1 1 calc R U . . .
C47 C 0.7125(4) 0.2271(3) 0.28762(18) 0.0495(9) Uani 1 1 d . . . . .
H47 H 0.745370 0.166857 0.274039 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1891(4) -0.3527(3) 0.11948(18) 0.0538(10) Uani 1 1 d . . . . .
C61 C 0.7087(4) 0.8151(3) 0.30702(18) 0.0499(9) Uani 1 1 d . . . . .
H61 H 0.678305 0.741743 0.286042 0.060 Uiso 1 1 calc R U . . .
O6 O 1.0200(3) 0.3784(3) 0.5830(2) 0.1095(14) Uani 1 1 d . . . . .
C19 C 0.0033(4) -0.2333(3) 0.10843(18) 0.0504(9) Uani 1 1 d . . . . .
C56 C 0.7068(3) 1.0100(3) 0.46768(18) 0.0447(9) Uani 1 1 d . . . . .
H56 H 0.741537 1.083117 0.488194 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0097(4) 0.5058(4) 0.23282(19) 0.0525(10) Uani 1 1 d . . . . .
C51 C 0.4980(3) 0.7700(3) 0.50701(18) 0.0476(9) Uani 1 1 d . . . . .
H51 H 0.458199 0.697418 0.487165 0.057 Uiso 1 1 calc R U . . .
C48 C 0.5839(4) 0.2209(3) 0.26838(18) 0.0480(9) Uani 1 1 d . . . . .
H48 H 0.530885 0.155023 0.243049 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0848(4) 0.1400(3) 0.48451(17) 0.0495(9) Uani 1 1 d . . . . .
H4A H -0.002334 0.150846 0.489595 0.074 Uiso 1 1 calc R U . . .
H4B H 0.139679 0.175086 0.524824 0.074 Uiso 1 1 calc R U . . .
H4C H 0.078857 0.064312 0.472584 0.074 Uiso 1 1 calc R U . . .
C54 C 0.6142(4) 0.9863(3) 0.56942(19) 0.0535(10) Uani 1 1 d . . . . .
H54 H 0.652215 1.058577 0.590950 0.064 Uiso 1 1 calc R U . . .
C58 C 0.8020(4) 1.0354(3) 0.3675(2) 0.0520(10) Uani 1 1 d . . . . .
H58 H 0.833685 1.109033 0.387084 0.062 Uiso 1 1 calc R U . . .
C60 C 0.7817(4) 0.8825(3) 0.2752(2) 0.0572(10) Uani 1 1 d . . . . .
H60 H 0.802008 0.854336 0.233064 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8263(4) 0.9936(3) 0.3055(2) 0.0558(10) Uani 1 1 d . . . . .
H59 H 0.872879 1.038858 0.282812 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4180(4) 0.1606(3) 0.06565(17) 0.0508(9) Uani 1 1 d . . . . .
H13 H 0.392747 0.089107 0.040462 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0178(4) 0.3988(4) 0.1997(2) 0.0627(12) Uani 1 1 d . . . . .
H33 H -0.099409 0.364359 0.175586 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3566(4) -0.1867(3) 0.17604(19) 0.0598(11) Uani 1 1 d . . . . .
H30 H 0.381930 -0.112339 0.194005 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0321(4) -0.3489(3) 0.08339(19) 0.0596(11) Uani 1 1 d . . . . .
C46 C 0.9323(4) 0.3317(3) 0.3502(2) 0.0560(10) Uani 1 1 d . . . . .
H46A H 0.989961 0.395015 0.343211 0.084 Uiso 1 1 calc R U . . .
H46B H 0.958677 0.269243 0.326423 0.084 Uiso 1 1 calc R U . . .
H46C H 0.937981 0.336939 0.395772 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0613(5) -0.4043(3) 0.0892(2) 0.0641(12) Uani 1 1 d . . . . .
H25 H 0.037934 -0.478840 0.072179 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5414(4) 0.9222(4) 0.6017(2) 0.0613(11) Uani 1 1 d . . . . .
H53 H 0.531110 0.950054 0.645425 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0746(4) 0.3420(3) 0.20186(19) 0.0585(11) Uani 1 1 d . . . . .
H32 H 0.053563 0.269394 0.178797 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5075(4) 0.2378(4) 0.04375(19) 0.0600(11) Uani 1 1 d . . . . .
C52 C 0.4808(4) 0.8131(4) 0.5695(2) 0.0584(10) Uani 1 1 d . . . . .
H52 H 0.428177 0.770385 0.591926 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4840(4) 0.3675(3) 0.1405(2) 0.0620(11) Uani 1 1 d . . . . .
H17 H 0.506567 0.438829 0.165990 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0931(4) -0.1784(4) 0.1017(2) 0.0680(12) Uani 1 1 d . . . . .
H20 H -0.071759 -0.103600 0.116981 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5368(4) 0.3424(4) 0.0825(2) 0.0667(12) Uani 1 1 d . . . . .
H16 H 0.593382 0.396518 0.069134 0.080 Uiso 1 1 calc R U . . .
C27 C 0.2869(6) -0.4085(4) 0.1254(2) 0.0752(14) Uani 1 1 d . . . . .
H27 H 0.265295 -0.483142 0.109034 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4454(5) -0.2440(4) 0.1794(2) 0.0812(14) Uani 1 1 d . . . . .
H29 H 0.531119 -0.208842 0.198683 0.097 Uiso 1 1 calc R U . . .
C35 C -0.0917(4) 0.5696(4) 0.2344(2) 0.0790(14) Uani 1 1 d . . . . .
H35A H -0.116067 0.591241 0.277992 0.118 Uiso 1 1 calc R U . . .
H35B H -0.168829 0.525758 0.205751 0.118 Uiso 1 1 calc R U . . .
H35C H -0.054519 0.632319 0.220536 0.118 Uiso 1 1 calc R U . . .
O2 O 0.8660(5) 0.0870(4) 0.1578(2) 0.1345(16) Uani 1 1 d . . . . .
O1 O 0.7379(5) 0.1837(4) 0.1267(2) 0.1393(17) Uani 1 1 d . . . . .
C23 C -0.1630(5) -0.4021(4) 0.0541(2) 0.0845(16) Uani 1 1 d . . . . .
H23 H -0.187510 -0.476755 0.037629 0.101 Uiso 1 1 calc R U . . .
C28 C 0.4085(6) -0.3560(5) 0.1540(3) 0.0874(16) Uani 1 1 d . . . . .
H28 H 0.470079 -0.394677 0.157021 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5711(6) 0.2055(5) -0.0178(2) 0.0949(18) Uani 1 1 d . . . . .
H15A H 0.652187 0.188797 -0.008044 0.142 Uiso 1 1 calc R U . . .
H15B H 0.589913 0.263805 -0.037212 0.142 Uiso 1 1 calc R U . . .
H15C H 0.512042 0.143334 -0.047505 0.142 Uiso 1 1 calc R U . . .
C21 C -0.2176(5) -0.2340(5) 0.0730(3) 0.0930(17) Uani 1 1 d . . . . .
H21 H -0.280643 -0.197199 0.068749 0.112 Uiso 1 1 calc R U . . .
C22 C -0.2503(6) -0.3477(5) 0.0497(3) 0.106(2) Uani 1 1 d . . . . .
H22 H -0.335831 -0.384844 0.030912 0.128 Uiso 1 1 calc R U . . .
O9 O 0.9514(7) 0.1538(7) 0.6561(5) 0.126(3) Uani 0.5 1 d . . P . .
H9A H 0.994604 0.202726 0.640520 0.189 Uiso 0.5 1 d R U P . .
H9B H 0.875994 0.152986 0.642139 0.189 Uiso 0.5 1 d R U P . .
O3 O 0.7586(7) 0.0268(5) 0.0540(3) 0.192(3) Uani 1 1 d . . . . .
O4 O 0.6387(7) 0.0189(5) 0.1416(4) 0.217(3) Uani 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 N3 2.067(3) . ?
Co1 N2 1.941(3) . ?
Co1 N6 2.090(3) . ?
Co1 N1 1.931(3) . ?
Co1 N5 2.114(3) . ?
Co1 N4 2.068(3) . ?
Cl2 O8 1.452(3) . ?
Cl2 O5 1.428(3) . ?
Cl2 O7 1.422(3) . ?
Cl2 O6 1.425(3) . ?
Cl1 O2 1.422(5) . ?
Cl1 O1 1.397(5) . ?
Cl1 O3 1.377(5) . ?
Cl1 O4 1.437(6) . ?
N3 C6 1.353(4) . ?
N3 C1 1.340(4) . ?
N2 C38 1.350(4) . ?
N2 C42 1.346(4) . ?
N6 C43 1.353(4) . ?
N6 C48 1.345(4) . ?
N1 C7 1.343(4) . ?
N1 C11 1.352(4) . ?
N5 C37 1.340(4) . ?
N5 C32 1.351(5) . ?
N4 C12 1.341(4) . ?
N4 C17 1.342(4) . ?
C38 C39 1.382(4) . ?
C38 C37 1.475(4) . ?
C6 C7 1.481(4) . ?
C6 C5 1.382(4) . ?
C43 C42 1.477(4) . ?
C43 C44 1.381(5) . ?
C42 C41 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(4) . ?
C7 C8 1.385(4) . ?
C37 C36 1.386(5) . ?
C45 C44 1.395(5) . ?
C45 C47 1.380(5) . ?
C45 C46 1.490(5) . ?
C5 H5 0.9300 . ?
C5 C3 1.390(4) . ?
C49 C62 1.414(4) . ?
C49 C40 1.493(4) . ?
C49 C50 1.402(5) . ?
C3 C2 1.382(5) . ?
C3 C4 1.495(5) . ?
C62 C57 1.430(5) . ?
C62 C61 1.423(5) . ?
C40 C41 1.392(4) . ?
C41 H41 0.9300 . ?
C50 C55 1.434(5) . ?
C50 C51 1.427(5) . ?
C12 C11 1.492(4) . ?
C12 C13 1.371(5) . ?
C9 C8 1.391(5) . ?
C9 C18 1.494(5) . ?
C9 C10 1.396(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(5) . ?
C2 H2 0.9300 . ?
C44 H44 0.9300 . ?
C31 C18 1.403(5) . ?
C31 C26 1.441(5) . ?
C31 C30 1.421(5) . ?
C55 C56 1.396(5) . ?
C55 C54 1.430(5) . ?
C36 H36 0.9300 . ?
C36 C34 1.381(5) . ?
C8 H8 0.9300 . ?
C57 C56 1.385(5) . ?
C57 C58 1.423(5) . ?
C18 C19 1.412(5) . ?
C11 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.373(5) . ?
C26 C25 1.396(6) . ?
C26 C27 1.426(6) . ?
C61 H61 0.9300 . ?
C61 C60 1.370(5) . ?
C19 C24 1.439(5) . ?
C19 C20 1.410(6) . ?
C56 H56 0.9300 . ?
C34 C33 1.367(6) . ?
C34 C35 1.509(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.343(5) . ?
C48 H48 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C53 1.347(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.350(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.403(6) . ?
C59 H59 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.401(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.352(6) . ?
C24 C25 1.383(6) . ?
C24 C23 1.419(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C25 H25 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.408(6) . ?
C32 H32 0.9300 . ?
C14 C16 1.374(6) . ?
C14 C15 1.496(6) . ?
C52 H52 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.363(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(6) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.333(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.396(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.315(8) . ?
C28 H28 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.414(8) . ?
C22 H22 0.9300 . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8330 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N6 94.77(11) . . ?
N3 Co1 N5 93.94(11) . . ?
N3 Co1 N4 158.55(11) . . ?
N2 Co1 N3 97.05(10) . . ?
N2 Co1 N6 78.70(11) . . ?
N2 Co1 N5 78.54(11) . . ?
N2 Co1 N4 104.27(11) . . ?
N6 Co1 N5 156.45(11) . . ?
N1 Co1 N3 79.37(10) . . ?
N1 Co1 N2 174.67(11) . . ?
N1 Co1 N6 97.57(11) . . ?
N1 Co1 N5 105.53(11) . . ?
N1 Co1 N4 79.20(11) . . ?
N4 Co1 N6 87.30(11) . . ?
N4 Co1 N5 92.50(11) . . ?
O5 Cl2 O8 108.9(2) . . ?
O7 Cl2 O8 107.5(2) . . ?
O7 Cl2 O5 111.0(2) . . ?
O7 Cl2 O6 110.6(2) . . ?
O6 Cl2 O8 107.8(2) . . ?
O6 Cl2 O5 110.9(2) . . ?
O2 Cl1 O4 107.6(4) . . ?
O1 Cl1 O2 107.7(3) . . ?
O1 Cl1 O4 108.6(4) . . ?
O3 Cl1 O2 111.0(4) . . ?
O3 Cl1 O1 112.8(4) . . ?
O3 Cl1 O4 109.0(4) . . ?
C6 N3 Co1 113.9(2) . . ?
C1 N3 Co1 128.5(2) . . ?
C1 N3 C6 117.6(3) . . ?
C38 N2 Co1 119.7(2) . . ?
C42 N2 Co1 119.4(2) . . ?
C42 N2 C38 120.8(3) . . ?
C43 N6 Co1 114.4(2) . . ?
C48 N6 Co1 128.3(2) . . ?
C48 N6 C43 117.2(3) . . ?
C7 N1 Co1 119.5(2) . . ?
C7 N1 C11 120.4(3) . . ?
C11 N1 Co1 119.8(2) . . ?
C37 N5 Co1 113.3(2) . . ?
C37 N5 C32 117.3(3) . . ?
C32 N5 Co1 129.1(3) . . ?
C12 N4 Co1 114.5(2) . . ?
C12 N4 C17 117.9(3) . . ?
C17 N4 Co1 126.6(3) . . ?
N2 C38 C39 120.4(3) . . ?
N2 C38 C37 113.4(3) . . ?
C39 C38 C37 126.2(3) . . ?
N3 C6 C7 113.9(3) . . ?
N3 C6 C5 122.4(3) . . ?
C5 C6 C7 123.8(3) . . ?
N6 C43 C42 113.4(3) . . ?
N6 C43 C44 122.1(3) . . ?
C44 C43 C42 124.5(3) . . ?
N2 C42 C43 113.8(3) . . ?
N2 C42 C41 120.6(3) . . ?
C41 C42 C43 125.5(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
N1 C7 C6 113.1(3) . . ?
N1 C7 C8 120.7(3) . . ?
C8 C7 C6 126.1(3) . . ?
N5 C37 C38 114.7(3) . . ?
N5 C37 C36 122.1(3) . . ?
C36 C37 C38 123.3(3) . . ?
C44 C45 C46 121.3(3) . . ?
C47 C45 C44 116.7(3) . . ?
C47 C45 C46 121.9(3) . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C3 120.1(3) . . ?
C3 C5 H5 119.9 . . ?
C62 C49 C40 118.6(3) . . ?
C50 C49 C62 120.8(3) . . ?
C50 C49 C40 120.6(3) . . ?
C5 C3 C4 120.7(3) . . ?
C2 C3 C5 116.7(3) . . ?
C2 C3 C4 122.6(3) . . ?
C49 C62 C57 119.2(3) . . ?
C49 C62 C61 122.3(3) . . ?
C61 C62 C57 118.5(3) . . ?
C39 C40 C49 120.2(3) . . ?
C39 C40 C41 118.4(3) . . ?
C41 C40 C49 121.3(3) . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C49 C50 C55 119.3(3) . . ?
C49 C50 C51 123.3(3) . . ?
C51 C50 C55 117.4(3) . . ?
N4 C12 C11 113.9(3) . . ?
N4 C12 C13 122.3(3) . . ?
C13 C12 C11 123.5(3) . . ?
C8 C9 C18 120.7(3) . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 C18 120.5(3) . . ?
N3 C1 H1 118.8 . . ?
N3 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C18 C31 C26 119.0(4) . . ?
C18 C31 C30 123.3(3) . . ?
C30 C31 C26 117.6(4) . . ?
C56 C55 C50 119.2(3) . . ?
C56 C55 C54 122.0(3) . . ?
C54 C55 C50 118.8(3) . . ?
C37 C36 H36 119.9 . . ?
C34 C36 C37 120.2(3) . . ?
C34 C36 H36 119.9 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C56 C57 C62 119.5(3) . . ?
C56 C57 C58 122.1(3) . . ?
C58 C57 C62 118.4(3) . . ?
C31 C18 C9 118.3(3) . . ?
C31 C18 C19 121.5(3) . . ?
C19 C18 C9 120.2(3) . . ?
N1 C11 C12 112.3(3) . . ?
N1 C11 C10 121.1(3) . . ?
C10 C11 C12 126.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C45 C47 H47 119.9 . . ?
C48 C47 C45 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C25 C26 C31 118.8(4) . . ?
C25 C26 C27 123.3(4) . . ?
C27 C26 C31 117.9(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(4) . . ?
C60 C61 H61 119.7 . . ?
C18 C19 C24 118.7(4) . . ?
C20 C19 C18 122.9(3) . . ?
C20 C19 C24 118.5(4) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.9(3) . . ?
C57 C56 H56 119.1 . . ?
C36 C34 C35 120.7(4) . . ?
C33 C34 C36 117.4(4) . . ?
C33 C34 C35 121.9(4) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(4) . . ?
C52 C51 H51 119.2 . . ?
N6 C48 C47 123.2(3) . . ?
N6 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 H54 119.6 . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.6(4) . . ?
C59 C60 H60 119.7 . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.7(4) . . ?
C29 C30 H30 119.1 . . ?
C25 C24 C19 119.3(4) . . ?
C25 C24 C23 122.3(4) . . ?
C23 C24 C19 118.3(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C25 H25 118.7 . . ?
C24 C25 C26 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C54 C53 H53 119.8 . . ?
C54 C53 C52 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
N5 C32 C33 122.7(4) . . ?
N5 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C13 C14 C15 120.8(4) . . ?
C16 C14 C13 116.9(3) . . ?
C16 C14 C15 122.3(4) . . ?
C51 C52 C53 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
N4 C17 H17 118.7 . . ?
N4 C17 C16 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C14 C16 H16 119.7 . . ?
C17 C16 C14 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
H9A O9 H9B 97.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C6 C7 -4.5(3) . . . . ?
Co1 N3 C6 C5 175.4(2) . . . . ?
Co1 N3 C1 C2 -176.4(2) . . . . ?
Co1 N2 C38 C39 176.9(2) . . . . ?
Co1 N2 C38 C37 -3.1(3) . . . . ?
Co1 N2 C42 C43 5.4(3) . . . . ?
Co1 N2 C42 C41 -176.6(2) . . . . ?
Co1 N6 C43 C42 -1.9(3) . . . . ?
Co1 N6 C43 C44 -179.0(2) . . . . ?
Co1 N6 C48 C47 176.2(3) . . . . ?
Co1 N1 C7 C6 1.9(4) . . . . ?
Co1 N1 C7 C8 -175.3(2) . . . . ?
Co1 N1 C11 C12 1.6(4) . . . . ?
Co1 N1 C11 C10 177.0(3) . . . . ?
Co1 N5 C37 C38 5.7(3) . . . . ?
Co1 N5 C37 C36 -173.5(2) . . . . ?
Co1 N5 C32 C33 172.2(3) . . . . ?
Co1 N4 C12 C11 5.8(4) . . . . ?
Co1 N4 C12 C13 -168.5(3) . . . . ?
Co1 N4 C17 C16 167.1(3) . . . . ?
N3 C6 C7 N1 1.9(4) . . . . ?
N3 C6 C7 C8 178.9(3) . . . . ?
N3 C6 C5 C3 1.5(5) . . . . ?
N3 C1 C2 C3 1.4(5) . . . . ?
N2 C38 C39 C40 -0.7(5) . . . . ?
N2 C38 C37 N5 -2.1(4) . . . . ?
N2 C38 C37 C36 177.1(3) . . . . ?
N2 C42 C41 C40 0.2(5) . . . . ?
N6 C43 C42 N2 -2.0(4) . . . . ?
N6 C43 C42 C41 -179.9(3) . . . . ?
N6 C43 C44 C45 2.3(5) . . . . ?
N1 C7 C8 C9 -1.0(5) . . . . ?
N1 C11 C10 C9 -2.4(5) . . . . ?
N5 C37 C36 C34 0.6(5) . . . . ?
N4 C12 C11 N1 -4.9(4) . . . . ?
N4 C12 C11 C10 180.0(3) . . . . ?
N4 C12 C13 C14 0.7(6) . . . . ?
N4 C17 C16 C14 -0.9(7) . . . . ?
C38 N2 C42 C43 -178.2(3) . . . . ?
C38 N2 C42 C41 -0.3(4) . . . . ?
C38 C39 C40 C49 177.9(3) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C38 C37 C36 C34 -178.6(3) . . . . ?
C6 N3 C1 C2 0.6(5) . . . . ?
C6 C7 C8 C9 -177.8(3) . . . . ?
C6 C5 C3 C2 0.6(5) . . . . ?
C6 C5 C3 C4 179.6(3) . . . . ?
C43 N6 C48 C47 0.3(5) . . . . ?
C43 C42 C41 C40 177.9(3) . . . . ?
C42 N2 C38 C39 0.5(4) . . . . ?
C42 N2 C38 C37 -179.4(3) . . . . ?
C42 C43 C44 C45 -174.5(3) . . . . ?
C39 C38 C37 N5 177.9(3) . . . . ?
C39 C38 C37 C36 -2.8(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C7 N1 C11 C12 -173.1(3) . . . . ?
C7 N1 C11 C10 2.3(5) . . . . ?
C7 C6 C5 C3 -178.6(3) . . . . ?
C37 N5 C32 C33 -1.7(5) . . . . ?
C37 C38 C39 C40 179.2(3) . . . . ?
C37 C36 C34 C33 -2.1(5) . . . . ?
C37 C36 C34 C35 176.5(3) . . . . ?
C45 C47 C48 N6 2.1(6) . . . . ?
C5 C6 C7 N1 -178.0(3) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C5 C3 C2 C1 -1.9(5) . . . . ?
C49 C62 C57 C56 4.4(5) . . . . ?
C49 C62 C57 C58 -176.4(3) . . . . ?
C49 C62 C61 C60 177.5(3) . . . . ?
C49 C40 C41 C42 -177.6(3) . . . . ?
C49 C50 C55 C56 3.4(5) . . . . ?
C49 C50 C55 C54 -177.0(3) . . . . ?
C49 C50 C51 C52 177.9(3) . . . . ?
C62 C49 C40 C39 -91.4(4) . . . . ?
C62 C49 C40 C41 85.8(4) . . . . ?
C62 C49 C50 C55 -0.5(5) . . . . ?
C62 C49 C50 C51 -179.3(3) . . . . ?
C62 C57 C56 C55 -1.5(5) . . . . ?
C62 C57 C58 C59 -1.3(5) . . . . ?
C62 C61 C60 C59 -1.2(6) . . . . ?
C40 C49 C62 C57 174.6(3) . . . . ?
C40 C49 C62 C61 -4.2(5) . . . . ?
C40 C49 C50 C55 -178.4(3) . . . . ?
C40 C49 C50 C51 2.8(5) . . . . ?
C50 C49 C62 C57 -3.4(5) . . . . ?
C50 C49 C62 C61 177.9(3) . . . . ?
C50 C49 C40 C39 86.5(4) . . . . ?
C50 C49 C40 C41 -96.3(4) . . . . ?
C50 C55 C56 C57 -2.4(5) . . . . ?
C50 C55 C54 C53 -0.7(5) . . . . ?
C50 C51 C52 C53 -1.2(6) . . . . ?
C12 N4 C17 C16 -0.6(6) . . . . ?
C12 C11 C10 C9 172.3(3) . . . . ?
C12 C13 C14 C16 -2.1(6) . . . . ?
C12 C13 C14 C15 175.5(4) . . . . ?
C9 C18 C19 C24 179.8(3) . . . . ?
C9 C18 C19 C20 -0.6(5) . . . . ?
C1 N3 C6 C7 178.1(3) . . . . ?
C1 N3 C6 C5 -2.0(5) . . . . ?
C44 C43 C42 N2 175.0(3) . . . . ?
C44 C43 C42 C41 -2.9(5) . . . . ?
C44 C45 C47 C48 -2.3(5) . . . . ?
C31 C18 C19 C24 -0.5(5) . . . . ?
C31 C18 C19 C20 179.1(4) . . . . ?
C31 C26 C25 C24 -0.1(6) . . . . ?
C31 C26 C27 C28 -0.4(6) . . . . ?
C31 C30 C29 C28 -1.4(7) . . . . ?
C55 C50 C51 C52 -0.8(5) . . . . ?
C55 C54 C53 C52 -1.3(6) . . . . ?
C36 C34 C33 C32 1.7(6) . . . . ?
C8 C9 C18 C31 -87.8(4) . . . . ?
C8 C9 C18 C19 91.9(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C57 C62 C61 C60 -1.2(5) . . . . ?
C57 C58 C59 C60 -1.2(6) . . . . ?
C18 C9 C8 C7 175.4(3) . . . . ?
C18 C9 C10 C11 -173.7(3) . . . . ?
C18 C31 C26 C25 -1.2(5) . . . . ?
C18 C31 C26 C27 178.3(3) . . . . ?
C18 C31 C30 C29 -177.3(4) . . . . ?
C18 C19 C24 C25 -0.8(5) . . . . ?
C18 C19 C24 C23 178.6(4) . . . . ?
C18 C19 C20 C21 -178.5(4) . . . . ?
C11 N1 C7 C6 176.6(3) . . . . ?
C11 N1 C7 C8 -0.6(5) . . . . ?
C11 C12 C13 C14 -173.1(3) . . . . ?
C10 C9 C8 C7 0.9(5) . . . . ?
C10 C9 C18 C31 86.6(4) . . . . ?
C10 C9 C18 C19 -93.7(4) . . . . ?
C47 C45 C44 C43 0.2(5) . . . . ?
C26 C31 C18 C9 -178.8(3) . . . . ?
C26 C31 C18 C19 1.5(5) . . . . ?
C26 C31 C30 C29 1.1(6) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C61 C62 C57 C56 -176.8(3) . . . . ?
C61 C62 C57 C58 2.4(5) . . . . ?
C61 C60 C59 C58 2.5(6) . . . . ?
C19 C24 C25 C26 1.1(6) . . . . ?
C19 C24 C23 C22 0.0(7) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C56 C55 C54 C53 178.8(3) . . . . ?
C56 C57 C58 C59 177.9(3) . . . . ?
C34 C33 C32 N5 0.2(6) . . . . ?
C51 C50 C55 C56 -177.8(3) . . . . ?
C51 C50 C55 C54 1.8(5) . . . . ?
C48 N6 C43 C42 174.6(3) . . . . ?
C48 N6 C43 C44 -2.5(5) . . . . ?
C4 C3 C2 C1 179.1(3) . . . . ?
C54 C55 C56 C57 178.1(3) . . . . ?
C54 C53 C52 C51 2.3(6) . . . . ?
C58 C57 C56 C55 179.3(3) . . . . ?
C13 C12 C11 N1 169.4(3) . . . . ?
C13 C12 C11 C10 -5.7(6) . . . . ?
C13 C14 C16 C17 2.2(7) . . . . ?
C30 C31 C18 C9 -0.4(5) . . . . ?
C30 C31 C18 C19 179.8(3) . . . . ?
C30 C31 C26 C25 -179.7(3) . . . . ?
C30 C31 C26 C27 -0.2(5) . . . . ?
C30 C29 C28 C27 0.8(8) . . . . ?
C24 C19 C20 C21 1.0(7) . . . . ?
C24 C23 C22 C21 1.0(9) . . . . ?
C46 C45 C44 C43 179.3(3) . . . . ?
C46 C45 C47 C48 178.6(3) . . . . ?
C25 C26 C27 C28 179.1(4) . . . . ?
C25 C24 C23 C22 179.3(5) . . . . ?
C32 N5 C37 C38 -179.4(3) . . . . ?
C32 N5 C37 C36 1.3(5) . . . . ?
C17 N4 C12 C11 175.1(3) . . . . ?
C17 N4 C12 C13 0.7(5) . . . . ?
C20 C19 C24 C25 179.6(4) . . . . ?
C20 C19 C24 C23 -1.0(6) . . . . ?
C20 C21 C22 C23 -1.1(9) . . . . ?
C27 C26 C25 C24 -179.5(4) . . . . ?
C35 C34 C33 C32 -176.8(4) . . . . ?
C23 C24 C25 C26 -178.3(4) . . . . ?
C15 C14 C16 C17 -175.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT601_1                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        116 Ang**3
RESPONSE: There are voids in the structure, and there is almost no 
electron density within these voids. And no solvent masking was used.
;
