# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_huang18_0m
_database_code_depnum_ccdc_archive 'CCDC 1915557'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H54 Co2 F6 N8 O6'
_chemical_formula_weight         1082.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9469(9)
_cell_length_b                   15.2398(11)
_cell_length_c                   15.5352(12)
_cell_angle_alpha                111.573(2)
_cell_angle_beta                 97.145(3)
_cell_angle_gamma                95.552(3)
_cell_volume                     2578.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            34817
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9506
_reflns_number_gt                6580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+22.9827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9506
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2400
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75760(6) 0.56245(5) 0.98789(5) 0.0243(2) Uani 1 1 d . . . . .
Co2 Co 0.76161(6) 0.72179(5) 0.92929(5) 0.0238(2) Uani 1 1 d . . . . .
F1 F 0.7875(4) 0.5101(3) 0.6237(3) 0.0572(12) Uani 1 1 d . . . . .
F2 F 0.9508(4) 0.5203(5) 0.7041(4) 0.0852(18) Uani 1 1 d . . . . .
F3 F 0.8268(6) 0.3975(3) 0.6654(3) 0.085(2) Uani 1 1 d . . . . .
F4 F 0.6479(6) 0.8112(3) 1.2621(4) 0.091(2) Uani 1 1 d . . . . .
F5 F 0.8265(5) 0.8521(4) 1.2826(4) 0.093(2) Uani 1 1 d . . . . .
F6 F 0.7166(5) 0.9252(3) 1.2288(3) 0.0580(12) Uani 1 1 d . . . . .
O1 O 0.8843(3) 0.6634(2) 0.9894(2) 0.0195(7) Uani 1 1 d . . . . .
O2 O 0.6352(3) 0.6187(2) 0.9297(3) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.7891(3) 0.4941(3) 0.8387(3) 0.0292(9) Uani 1 1 d . . . . .
O4 O 0.7802(3) 0.6241(3) 0.7989(3) 0.0279(9) Uani 1 1 d . . . . .
O5 O 0.7325(3) 0.6823(3) 1.1198(3) 0.0274(8) Uani 1 1 d . . . . .
O6 O 0.7438(3) 0.8040(3) 1.0663(3) 0.0282(9) Uani 1 1 d . . . . .
N1 N 0.9077(4) 0.8136(3) 0.9337(3) 0.0268(10) Uani 1 1 d . . . . .
N2 N 1.0044(4) 0.8384(3) 0.9978(3) 0.0264(10) Uani 1 1 d . . . . .
N3 N 1.0880(4) 0.8926(3) 0.9836(4) 0.0324(11) Uani 1 1 d . . . . .
N4 N 0.6251(4) 0.7705(3) 0.8706(3) 0.0220(9) Uani 1 1 d . . . . .
N5 N 0.5239(4) 0.7139(3) 0.8246(4) 0.0292(11) Uani 1 1 d . . . . .
N6 N 0.4393(4) 0.7583(4) 0.8067(4) 0.0359(12) Uani 1 1 d . . . . .
N7 N 0.8750(4) 0.5208(3) 1.0686(3) 0.0236(10) Uani 1 1 d . . . . .
N8 N 0.6346(4) 0.4462(3) 0.9626(3) 0.0255(10) Uani 1 1 d . . . . .
C1 C 0.9669(4) 0.7126(4) 1.0602(4) 0.0207(11) Uani 1 1 d . . . . .
C2 C 1.0257(5) 0.8021(4) 1.0705(4) 0.0251(11) Uani 1 1 d . . . . .
C3 C 1.1171(5) 0.8518(4) 1.1445(4) 0.0290(12) Uani 1 1 d . . . . .
H3B H 1.152575 0.912716 1.150371 0.035 Uiso 1 1 calc R U . . .
C4 C 1.1573(5) 0.8137(4) 1.2097(4) 0.0284(12) Uani 1 1 d . . . . .
C5 C 1.1011(5) 0.7231(4) 1.1966(4) 0.0283(12) Uani 1 1 d . . . . .
H5A H 1.128213 0.694093 1.238221 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0078(5) 0.6736(4) 1.1261(4) 0.0246(11) Uani 1 1 d . . . . .
C7 C 0.9640(5) 0.5786(4) 1.1217(4) 0.0269(12) Uani 1 1 d . . . . .
H7A H 1.006824 0.556953 1.163648 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8582(5) 0.4321(4) 1.0861(4) 0.0296(13) Uani 1 1 d . . . . .
H8A H 0.836772 0.447246 1.149010 0.036 Uiso 1 1 calc R U . . .
H8B H 0.931382 0.406737 1.086959 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7696(6) 0.3574(5) 1.0156(5) 0.0418(16) Uani 1 1 d . . . . .
H9A H 0.769492 0.298505 1.028666 0.050 Uiso 1 1 calc R U . . .
H9B H 0.791403 0.343120 0.952932 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6504(5) 0.3802(4) 1.0108(5) 0.0298(13) Uani 1 1 d . . . . .
H10A H 0.595826 0.320447 0.976896 0.036 Uiso 1 1 calc R U . . .
H10B H 0.633844 0.409386 1.075291 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5484(5) 0.4218(4) 0.8963(4) 0.0281(12) Uani 1 1 d . . . . .
H11A H 0.502397 0.362620 0.883703 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5115(5) 0.4736(4) 0.8372(4) 0.0265(12) Uani 1 1 d . . . . .
C13 C 0.5549(4) 0.5701(4) 0.8572(4) 0.0217(11) Uani 1 1 d . . . . .
C14 C 0.5011(5) 0.6124(4) 0.8003(4) 0.0255(11) Uani 1 1 d . . . . .
C15 C 0.4147(5) 0.5606(4) 0.7235(4) 0.0290(12) Uani 1 1 d . . . . .
H15A H 0.382253 0.591502 0.685479 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3753(5) 0.4646(4) 0.7017(4) 0.0311(13) Uani 1 1 d . . . . .
C17 C 0.4225(5) 0.4240(4) 0.7622(4) 0.0307(13) Uani 1 1 d . . . . .
H17A H 0.392966 0.360178 0.751925 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9324(5) 0.8517(4) 0.8712(4) 0.0280(12) Uani 1 1 d . . . . .
C19 C 0.8686(5) 0.8427(4) 0.7854(4) 0.0330(13) Uani 1 1 d . . . . .
H19A H 0.794038 0.806779 0.762729 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9194(6) 0.8882(5) 0.7366(5) 0.0418(16) Uani 1 1 d . . . . .
H20A H 0.879506 0.882628 0.677571 0.050 Uiso 1 1 calc R U . . .
C21 C 1.0299(6) 0.9439(5) 0.7705(5) 0.0429(16) Uani 1 1 d . . . . .
H21A H 1.060368 0.975917 0.734419 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0935(6) 0.9526(5) 0.8534(5) 0.0405(15) Uani 1 1 d . . . . .
H22A H 1.167591 0.989357 0.875877 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0427(5) 0.9037(4) 0.9037(4) 0.0306(13) Uani 1 1 d . . . . .
C24 C 1.2661(5) 0.8592(4) 1.2819(4) 0.0325(13) Uani 1 1 d . . . . .
C25 C 1.3053(6) 0.9625(5) 1.2952(5) 0.0491(18) Uani 1 1 d . . . . .
H25A H 1.324796 0.964194 1.236372 0.074 Uiso 1 1 calc R U . . .
H25B H 1.372499 0.989521 1.345006 0.074 Uiso 1 1 calc R U . . .
H25C H 1.243606 0.999966 1.312813 0.074 Uiso 1 1 calc R U . . .
C26 C 1.3610(6) 0.8010(6) 1.2419(6) 0.055(2) Uani 1 1 d . . . . .
H26A H 1.369011 0.803553 1.180797 0.083 Uiso 1 1 calc R U . . .
H26B H 1.340176 0.734429 1.234222 0.083 Uiso 1 1 calc R U . . .
H26C H 1.433586 0.828391 1.285460 0.083 Uiso 1 1 calc R U . . .
C27 C 1.2610(6) 0.8496(5) 1.3780(5) 0.0444(16) Uani 1 1 d . . . . .
H27A H 1.240164 0.780565 1.363546 0.053 Uiso 1 1 calc R U . . .
H27B H 1.340144 0.868370 1.413278 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1852(8) 0.9010(7) 1.4467(6) 0.065(2) Uani 1 1 d . . . . .
C29 C 1.2330(11) 1.0081(8) 1.4981(8) 0.102(4) Uani 1 1 d . . . . .
H29A H 1.224803 1.039946 1.453658 0.153 Uiso 1 1 calc R U . . .
H29B H 1.313924 1.015727 1.524405 0.153 Uiso 1 1 calc R U . . .
H29C H 1.190602 1.036815 1.548985 0.153 Uiso 1 1 calc R U . . .
C30 C 1.1876(13) 0.8577(11) 1.5215(8) 0.115(5) Uani 1 1 d . . . . .
H30A H 1.156188 0.789606 1.491632 0.172 Uiso 1 1 calc R U . . .
H30B H 1.141538 0.890354 1.568069 0.172 Uiso 1 1 calc R U . . .
H30C H 1.266497 0.865468 1.552710 0.172 Uiso 1 1 calc R U . . .
C31 C 1.0632(8) 0.8901(9) 1.3990(7) 0.093(4) Uani 1 1 d . . . . .
H31A H 1.062490 0.913810 1.348212 0.140 Uiso 1 1 calc R U . . .
H31B H 1.019017 0.926886 1.444931 0.140 Uiso 1 1 calc R U . . .
H31C H 1.029299 0.822528 1.372834 0.140 Uiso 1 1 calc R U . . .
C32 C 0.2801(6) 0.4039(4) 0.6177(4) 0.0351(14) Uani 1 1 d . . . . .
C33 C 0.1791(6) 0.3688(6) 0.6568(6) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.114980 0.335273 0.605278 0.082 Uiso 1 1 calc R U . . .
H33B H 0.155344 0.423803 0.703591 0.082 Uiso 1 1 calc R U . . .
H33C H 0.203310 0.325323 0.686281 0.082 Uiso 1 1 calc R U . . .
C34 C 0.2330(7) 0.4629(6) 0.5649(6) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.296185 0.495823 0.548095 0.082 Uiso 1 1 calc R U . . .
H34B H 0.192112 0.510195 0.605064 0.082 Uiso 1 1 calc R U . . .
H34C H 0.180538 0.420798 0.507640 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3188(7) 0.3126(5) 0.5516(5) 0.0466(17) Uani 1 1 d . . . . .
H35A H 0.251538 0.277129 0.502557 0.056 Uiso 1 1 calc R U . . .
H35B H 0.333514 0.273395 0.589178 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4216(7) 0.3121(5) 0.4994(5) 0.0472(17) Uani 1 1 d . . . . .
C37 C 0.5355(7) 0.3611(7) 0.5625(7) 0.069(3) Uani 1 1 d . . . . .
H37A H 0.548758 0.335556 0.611685 0.103 Uiso 1 1 calc R U . . .
H37B H 0.534543 0.429922 0.591497 0.103 Uiso 1 1 calc R U . . .
H37C H 0.596738 0.349342 0.525042 0.103 Uiso 1 1 calc R U . . .
C38 C 0.4287(10) 0.2074(7) 0.4451(8) 0.091(4) Uani 1 1 d . . . . .
H38A H 0.446494 0.176523 0.489394 0.136 Uiso 1 1 calc R U . . .
H38B H 0.488808 0.202734 0.406793 0.136 Uiso 1 1 calc R U . . .
H38C H 0.355317 0.175490 0.404204 0.136 Uiso 1 1 calc R U . . .
C39 C 0.3989(10) 0.3562(9) 0.4248(8) 0.087(3) Uani 1 1 d . . . . .
H39A H 0.459079 0.345720 0.386146 0.131 Uiso 1 1 calc R U . . .
H39B H 0.398683 0.424902 0.456277 0.131 Uiso 1 1 calc R U . . .
H39C H 0.324694 0.325834 0.384619 0.131 Uiso 1 1 calc R U . . .
C40 C 0.6016(5) 0.8581(4) 0.8814(4) 0.0282(12) Uani 1 1 d . . . . .
C41 C 0.6727(5) 0.9484(4) 0.9270(5) 0.0331(13) Uani 1 1 d . . . . .
H41A H 0.750027 0.954347 0.954559 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6240(6) 1.0251(4) 0.9288(5) 0.0375(15) Uani 1 1 d . . . . .
H42A H 0.669164 1.086523 0.958290 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5086(6) 1.0188(5) 0.8888(5) 0.0433(16) Uani 1 1 d . . . . .
H43A H 0.478340 1.075549 0.893936 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4400(6) 0.9320(5) 0.8427(5) 0.0400(15) Uani 1 1 d . . . . .
H44A H 0.363398 0.926954 0.813942 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4888(5) 0.8508(4) 0.8403(5) 0.0322(13) Uani 1 1 d . . . . .
C46 C 0.7964(5) 0.5399(4) 0.7873(4) 0.0263(12) Uani 1 1 d . . . . .
C47 C 0.8382(6) 0.4909(5) 0.6943(5) 0.0422(16) Uani 1 1 d . . . . .
C48 C 0.7346(4) 0.7669(4) 1.1264(4) 0.0261(12) Uani 1 1 d . . . . .
C49 C 0.7281(5) 0.8398(4) 1.2246(4) 0.0328(13) 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 O1 2.043(4) . ?
Co1 O2 2.042(3) . ?
Co1 N7 2.065(4) . ?
Co1 N8 2.072(5) . ?
Co1 O3 2.262(4) . ?
Co1 O5 2.266(4) . ?
Co2 O2 2.074(3) . ?
Co2 O4 2.080(4) . ?
Co2 O1 2.082(3) . ?
Co2 O6 2.085(4) . ?
Co2 N4 2.099(4) . ?
Co2 N1 2.106(5) . ?
F1 C47 1.327(8) . ?
F2 C47 1.348(9) . ?
F3 C47 1.312(8) . ?
F4 C49 1.300(7) . ?
F5 C49 1.341(8) . ?
F6 C49 1.301(7) . ?
O1 C1 1.314(6) . ?
O2 C13 1.311(6) . ?
O3 C46 1.244(7) . ?
O4 C46 1.265(7) . ?
O5 C48 1.252(7) . ?
O6 C48 1.268(7) . ?
N1 C18 1.349(7) . ?
N1 N2 1.350(7) . ?
N2 N3 1.326(7) . ?
N2 C2 1.436(7) . ?
N3 C23 1.367(8) . ?
N4 C40 1.344(7) . ?
N4 N5 1.359(7) . ?
N5 N6 1.325(7) . ?
N5 C14 1.440(7) . ?
N6 C45 1.354(8) . ?
N7 C7 1.286(7) . ?
N7 C8 1.475(6) . ?
N8 C11 1.281(8) . ?
N8 C10 1.470(7) . ?
C1 C2 1.416(8) . ?
C1 C6 1.422(7) . ?
C2 C3 1.405(8) . ?
C3 C4 1.399(8) . ?
C3 H3B 0.9500 . ?
C4 C5 1.407(8) . ?
C4 C24 1.523(8) . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.465(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.476(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.497(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.470(8) . ?
C11 H11A 0.9500 . ?
C12 C17 1.396(8) . ?
C12 C13 1.415(8) . ?
C13 C14 1.402(7) . ?
C14 C15 1.399(8) . ?
C15 C16 1.394(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(8) . ?
C16 C32 1.546(8) . ?
C17 H17A 0.9500 . ?
C18 C23 1.399(8) . ?
C18 C19 1.403(9) . ?
C19 C20 1.357(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.411(8) . ?
C22 H22A 0.9500 . ?
C24 C25 1.527(9) . ?
C24 C26 1.557(9) . ?
C24 C27 1.560(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.515(13) . ?
C28 C30 1.532(15) . ?
C28 C29 1.541(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.525(9) . ?
C32 C35 1.547(10) . ?
C32 C33 1.552(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.553(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(11) . ?
C36 C38 1.523(11) . ?
C36 C39 1.550(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.393(8) . ?
C40 C41 1.423(8) . ?
C41 C42 1.348(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.418(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(10) . ?
C43 H43A 0.9500 . ?
C44 C45 1.409(8) . ?
C44 H44A 0.9500 . ?
C46 C47 1.533(9) . ?
C48 C49 1.538(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 91.98(14) . . ?
O1 Co1 N7 88.43(16) . . ?
O2 Co1 N7 170.14(17) . . ?
O1 Co1 N8 169.77(17) . . ?
O2 Co1 N8 87.90(16) . . ?
N7 Co1 N8 93.43(17) . . ?
O1 Co1 O3 80.46(14) . . ?
O2 Co1 O3 84.02(14) . . ?
N7 Co1 O3 105.75(16) . . ?
N8 Co1 O3 89.36(17) . . ?
O1 Co1 O5 82.30(14) . . ?
O2 Co1 O5 80.87(14) . . ?
N7 Co1 O5 89.42(17) . . ?
N8 Co1 O5 107.76(17) . . ?
O3 Co1 O5 156.59(14) . . ?
O1 Co1 Co2 46.11(9) . . ?
O2 Co1 Co2 45.88(10) . . ?
N7 Co1 Co2 133.74(13) . . ?
N8 Co1 Co2 132.82(13) . . ?
O3 Co1 Co2 78.57(10) . . ?
O5 Co1 Co2 78.07(10) . . ?
O2 Co2 O4 86.52(15) . . ?
O2 Co2 O1 90.00(13) . . ?
O4 Co2 O1 87.57(14) . . ?
O2 Co2 O6 88.11(15) . . ?
O4 Co2 O6 172.00(15) . . ?
O1 Co2 O6 86.50(15) . . ?
O2 Co2 N4 84.05(15) . . ?
O4 Co2 N4 92.69(16) . . ?
O1 Co2 N4 174.02(16) . . ?
O6 Co2 N4 92.65(16) . . ?
O2 Co2 N1 171.21(16) . . ?
O4 Co2 N1 91.27(17) . . ?
O1 Co2 N1 81.40(16) . . ?
O6 Co2 N1 93.15(17) . . ?
N4 Co2 N1 104.57(18) . . ?
O2 Co2 Co1 45.00(9) . . ?
O4 Co2 Co1 85.60(11) . . ?
O1 Co2 Co1 45.01(10) . . ?
O6 Co2 Co1 86.41(11) . . ?
N4 Co2 Co1 129.05(12) . . ?
N1 Co2 Co1 126.37(13) . . ?
C1 O1 Co1 126.0(3) . . ?
C1 O1 Co2 125.1(3) . . ?
Co1 O1 Co2 88.89(14) . . ?
C13 O2 Co1 125.6(3) . . ?
C13 O2 Co2 123.3(3) . . ?
Co1 O2 Co2 89.13(14) . . ?
C46 O3 Co1 122.0(4) . . ?
C46 O4 Co2 121.5(4) . . ?
C48 O5 Co1 123.0(4) . . ?
C48 O6 Co2 121.2(4) . . ?
C18 N1 N2 104.5(4) . . ?
C18 N1 Co2 129.7(4) . . ?
N2 N1 Co2 125.4(3) . . ?
N3 N2 N1 114.9(4) . . ?
N3 N2 C2 119.6(5) . . ?
N1 N2 C2 125.1(4) . . ?
N2 N3 C23 103.7(5) . . ?
C40 N4 N5 102.5(4) . . ?
C40 N4 Co2 133.1(4) . . ?
N5 N4 Co2 123.1(3) . . ?
N6 N5 N4 116.0(4) . . ?
N6 N5 C14 118.8(5) . . ?
N4 N5 C14 125.0(4) . . ?
N5 N6 C45 103.2(5) . . ?
C7 N7 C8 112.2(5) . . ?
C7 N7 Co1 121.5(4) . . ?
C8 N7 Co1 125.3(4) . . ?
C11 N8 C10 116.6(5) . . ?
C11 N8 Co1 121.4(4) . . ?
C10 N8 Co1 121.4(4) . . ?
O1 C1 C2 122.5(5) . . ?
O1 C1 C6 120.5(5) . . ?
C2 C1 C6 116.7(5) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 N2 117.4(5) . . ?
C1 C2 N2 120.3(5) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3B 119.2 . . ?
C2 C3 H3B 119.2 . . ?
C3 C4 C5 116.2(5) . . ?
C3 C4 C24 122.6(5) . . ?
C5 C4 C24 120.6(5) . . ?
C6 C5 C4 123.5(5) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 115.3(5) . . ?
C1 C6 C7 124.4(5) . . ?
N7 C7 C6 128.4(5) . . ?
N7 C7 H7A 115.8 . . ?
C6 C7 H7A 115.8 . . ?
N7 C8 C9 113.5(5) . . ?
N7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 116.2(6) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
N8 C10 C9 111.6(5) . . ?
N8 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N8 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N8 C11 C12 128.4(5) . . ?
N8 C11 H11A 115.8 . . ?
C12 C11 H11A 115.8 . . ?
C17 C12 C13 120.5(5) . . ?
C17 C12 C11 115.7(5) . . ?
C13 C12 C11 123.6(5) . . ?
O2 C13 C14 122.2(5) . . ?
O2 C13 C12 121.1(5) . . ?
C14 C13 C12 116.5(5) . . ?
C15 C14 C13 122.1(5) . . ?
C15 C14 N5 116.5(5) . . ?
C13 C14 N5 121.0(5) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 116.9(5) . . ?
C15 C16 C32 123.4(5) . . ?
C17 C16 C32 119.7(5) . . ?
C12 C17 C16 122.6(5) . . ?
C12 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
N1 C18 C23 107.8(5) . . ?
N1 C18 C19 130.5(5) . . ?
C23 C18 C19 121.6(5) . . ?
C20 C19 C18 116.2(6) . . ?
C20 C19 H19A 121.9 . . ?
C18 C19 H19A 121.9 . . ?
C19 C20 C21 122.6(6) . . ?
C19 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 116.0(6) . . ?
C21 C22 H22A 122.0 . . ?
C23 C22 H22A 122.0 . . ?
N3 C23 C18 108.9(5) . . ?
N3 C23 C22 129.4(6) . . ?
C18 C23 C22 121.6(6) . . ?
C4 C24 C25 112.8(5) . . ?
C4 C24 C26 106.2(5) . . ?
C25 C24 C26 106.9(6) . . ?
C4 C24 C27 113.9(5) . . ?
C25 C24 C27 111.5(5) . . ?
C26 C24 C27 104.7(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.9(7) . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C24 C27 H27B 106.4 . . ?
H27A C27 H27B 106.4 . . ?
C31 C28 C27 112.4(7) . . ?
C31 C28 C30 109.7(10) . . ?
C27 C28 C30 107.1(9) . . ?
C31 C28 C29 109.1(10) . . ?
C27 C28 C29 111.4(8) . . ?
C30 C28 C29 107.0(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C35 112.2(6) . . ?
C34 C32 C16 111.7(5) . . ?
C35 C32 C16 112.2(5) . . ?
C34 C32 C33 106.4(6) . . ?
C35 C32 C33 105.9(6) . . ?
C16 C32 C33 108.1(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 124.6(6) . . ?
C32 C35 H35A 106.2 . . ?
C36 C35 H35A 106.2 . . ?
C32 C35 H35B 106.2 . . ?
C36 C35 H35B 106.2 . . ?
H35A C35 H35B 106.4 . . ?
C37 C36 C38 109.2(7) . . ?
C37 C36 C39 109.0(8) . . ?
C38 C36 C39 106.1(8) . . ?
C37 C36 C35 115.0(6) . . ?
C38 C36 C35 106.0(7) . . ?
C39 C36 C35 111.1(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C45 109.3(5) . . ?
N4 C40 C41 129.7(5) . . ?
C45 C40 C41 121.0(5) . . ?
C42 C41 C40 116.2(6) . . ?
C42 C41 H41A 121.9 . . ?
C40 C41 H41A 121.9 . . ?
C41 C42 C43 123.3(6) . . ?
C41 C42 H42A 118.4 . . ?
C43 C42 H42A 118.4 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 116.6(6) . . ?
C43 C44 H44A 121.7 . . ?
C45 C44 H44A 121.7 . . ?
N6 C45 C40 108.9(5) . . ?
N6 C45 C44 129.3(6) . . ?
C40 C45 C44 121.7(6) . . ?
O3 C46 O4 131.6(5) . . ?
O3 C46 C47 116.9(5) . . ?
O4 C46 C47 111.5(5) . . ?
F3 C47 F1 106.6(6) . . ?
F3 C47 F2 105.3(6) . . ?
F1 C47 F2 106.2(6) . . ?
F3 C47 C46 114.3(6) . . ?
F1 C47 C46 113.7(5) . . ?
F2 C47 C46 109.9(6) . . ?
O5 C48 O6 131.1(5) . . ?
O5 C48 C49 115.3(5) . . ?
O6 C48 C49 113.5(5) . . ?
F6 C49 F4 108.4(5) . . ?
F6 C49 F5 104.3(6) . . ?
F4 C49 F5 106.4(6) . . ?
F6 C49 C48 115.2(5) . . ?
F4 C49 C48 112.7(5) . . ?
F5 C49 C48 109.2(5) . . ?

_refine_diff_density_max         1.864
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_yen11
_database_code_depnum_ccdc_archive 'CCDC 1915562'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H68 Cl4 Co2 N8 O6'
_chemical_formula_weight         1268.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5748(7)
_cell_length_b                   15.9583(10)
_cell_length_c                   17.0631(12)
_cell_angle_alpha                62.939(7)
_cell_angle_beta                 80.725(5)
_cell_angle_gamma                75.961(5)
_cell_volume                     2953.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6080
_cell_measurement_theta_min      3.0560
_cell_measurement_theta_max      28.7830

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            26147
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10343
_reflns_number_gt                7802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1269P)²+8.6789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10343
_refine_ls_number_parameters     740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   0.754
_refine_ls_restrained_S_all      0.754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.69320(4) 0.54246(3) 0.18718(3) 0.01458(14) Uani 1 1 d . . . . .
Co1 Co 0.71156(4) 0.47026(3) 0.36928(3) 0.01450(14) Uani 1 1 d . . . . .
O1 O 0.58283(18) 0.49358(16) 0.29638(15) 0.0153(5) Uani 1 1 d . . . . .
O2 O 0.82408(18) 0.51709(16) 0.26206(15) 0.0159(5) Uani 1 1 d . . . . .
O4 O 0.64395(19) 0.67414(17) 0.19171(15) 0.0176(5) Uani 1 1 d . . . . .
O3 O 0.65073(19) 0.61813(16) 0.33890(15) 0.0178(5) Uani 1 1 d . . . . .
O5 O 0.76045(19) 0.33798(17) 0.35677(16) 0.0202(5) Uani 1 1 d . . . . .
O6 O 0.74552(19) 0.40002(17) 0.20984(16) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.5557(2) 0.5586(2) 0.12397(18) 0.0170(6) Uani 1 1 d . . . . .
N2 N 0.4845(2) 0.4985(2) 0.15392(18) 0.0170(6) Uani 1 1 d . . . . .
N3 N 0.4099(3) 0.5179(2) 0.0979(2) 0.0229(7) Uani 1 1 d . . . . .
N4 N 0.8093(2) 0.5935(2) 0.08028(19) 0.0163(6) Uani 1 1 d . . . . .
N5 N 0.8913(2) 0.6311(2) 0.08483(18) 0.0169(6) Uani 1 1 d . . . . .
N6 N 0.9672(2) 0.6475(2) 0.01846(19) 0.0204(6) Uani 1 1 d . . . . .
N7 N 0.6107(2) 0.4015(2) 0.47942(19) 0.0183(6) Uani 1 1 d . . . . .
N8 N 0.8251(2) 0.4793(2) 0.44092(18) 0.0164(6) Uani 1 1 d . . . . .
Cl1 Cl 0.67922(14) 0.11658(12) 0.61232(11) 0.0699(4) Uani 1 1 d . . . . .
Cl2 Cl 0.90314(17) 0.04273(15) 0.56613(15) 0.0991(6) Uani 1 1 d . . . . .
Cl3 Cl 1.26390(16) 1.11847(13) 0.03523(11) 0.0785(5) Uani 1 1 d . . . . .
Cl4 Cl 1.10654(17) 1.11074(14) 0.18119(15) 0.0957(6) Uani 1 1 d . . . . .
C1 C 0.5266(3) 0.4281(2) 0.3103(2) 0.0158(7) Uani 1 1 d . . . . .
C2 C 0.4797(3) 0.4243(2) 0.2425(2) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.4209(3) 0.3538(3) 0.2592(2) 0.0183(7) Uani 1 1 d . . . . .
H3 H 0.392182 0.353142 0.211267 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4030(3) 0.2843(3) 0.3441(2) 0.0195(8) Uani 1 1 d . . . . .
C5 C 0.4458(3) 0.2896(2) 0.4117(2) 0.0176(7) Uani 1 1 d . . . . .
H5 H 0.433054 0.244213 0.470577 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5065(3) 0.3583(2) 0.3971(2) 0.0181(7) Uani 1 1 d . . . . .
C24 C 0.3423(3) 0.2027(3) 0.3646(2) 0.0208(8) Uani 1 1 d . . . . .
C26 C 0.4275(3) 0.1076(3) 0.4018(3) 0.0386(11) Uani 1 1 d . . . . .
H26A H 0.491048 0.110883 0.359616 0.058 Uiso 1 1 calc R U . . .
H26B H 0.393857 0.054003 0.411649 0.058 Uiso 1 1 calc R U . . .
H26C H 0.451461 0.097721 0.457813 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3003(3) 0.2097(3) 0.2825(3) 0.0313(9) Uani 1 1 d . . . . .
H25A H 0.253145 0.272625 0.253032 0.047 Uiso 1 1 calc R U . . .
H25B H 0.258023 0.159281 0.299480 0.047 Uiso 1 1 calc R U . . .
H25C H 0.362682 0.201769 0.242283 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2487(3) 0.1948(3) 0.4378(2) 0.0221(8) Uani 1 1 d . . . . .
H27A H 0.228694 0.131526 0.458104 0.026 Uiso 1 1 calc R U . . .
H27B H 0.281198 0.192617 0.488009 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1401(3) 0.2691(3) 0.4221(2) 0.0259(8) Uani 1 1 d . . . . .
C29 C 0.1567(3) 0.3731(3) 0.3727(3) 0.0343(10) Uani 1 1 d . . . . .
H29A H 0.205038 0.384544 0.405046 0.051 Uiso 1 1 calc R U . . .
H29B H 0.085492 0.416642 0.367946 0.051 Uiso 1 1 calc R U . . .
H29C H 0.190092 0.384801 0.313550 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0875(4) 0.2521(4) 0.5144(3) 0.0458(12) Uani 1 1 d . . . . .
H30A H 0.078033 0.185309 0.546981 0.069 Uiso 1 1 calc R U . . .
H30B H 0.015756 0.294931 0.509118 0.069 Uiso 1 1 calc R U . . .
H30C H 0.135112 0.265189 0.546002 0.069 Uiso 1 1 calc R U . . .
C31 C 0.0592(3) 0.2515(3) 0.3759(3) 0.0364(10) Uani 1 1 d . . . . .
H31A H 0.089599 0.260845 0.316483 0.055 Uiso 1 1 calc R U . . .
H31B H -0.010500 0.296653 0.371813 0.055 Uiso 1 1 calc R U . . .
H31C H 0.046666 0.185688 0.409688 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5222(3) 0.6236(2) 0.0433(2) 0.0179(7) Uani 1 1 d . . . . .
C23 C 0.4332(3) 0.5967(3) 0.0263(2) 0.0225(8) Uani 1 1 d . . . . .
C22 C 0.3823(3) 0.6524(3) -0.0551(3) 0.0298(9) Uani 1 1 d . . . . .
H22 H 0.323716 0.634223 -0.068891 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4211(3) 0.7330(3) -0.1126(2) 0.0289(9) Uani 1 1 d . . . . .
H21 H 0.389067 0.771655 -0.167722 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5082(3) 0.7606(3) -0.0921(2) 0.0254(8) Uani 1 1 d . . . . .
H20 H 0.530686 0.818610 -0.133573 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5609(3) 0.7081(3) -0.0162(2) 0.0211(8) Uani 1 1 d . . . . .
H19 H 0.620016 0.726847 -0.003747 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5412(3) 0.3570(2) 0.4757(2) 0.0183(7) Uani 1 1 d . . . . .
H7 H 0.508104 0.318319 0.530461 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6230(3) 0.3888(3) 0.5699(2) 0.0243(8) Uani 1 1 d . . . . .
H8A H 0.655698 0.320985 0.606201 0.029 Uiso 1 1 calc R U . . .
H8B H 0.549393 0.403039 0.597120 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6943(3) 0.4527(3) 0.5707(2) 0.0207(8) Uani 1 1 d . . . . .
H9A H 0.692714 0.445262 0.631737 0.025 Uiso 1 1 calc R U . . .
H9B H 0.661807 0.520288 0.533543 0.025 Uiso 1 1 calc R U . . .
C10 C 0.8140(3) 0.4325(3) 0.5381(2) 0.0204(8) Uani 1 1 d . . . . .
H10A H 0.860069 0.456725 0.562034 0.024 Uiso 1 1 calc R U . . .
H10B H 0.840159 0.362438 0.559701 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8829(3) 0.5450(2) 0.4052(2) 0.0175(7) Uani 1 1 d . . . . .
H11 H 0.917709 0.555429 0.444562 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8735(3) 0.5877(2) 0.2445(2) 0.0147(7) Uani 1 1 d . . . . .
C14 C 0.9035(3) 0.6497(3) 0.1573(2) 0.0174(7) Uani 1 1 d . . . . .
C15 C 0.9471(3) 0.7293(3) 0.1373(2) 0.0199(8) Uani 1 1 d . . . . .
H15 H 0.961531 0.770880 0.077256 0.024 Uiso 1 1 calc R U . . .
C16 C 0.9705(3) 0.7499(2) 0.2037(2) 0.0180(7) Uani 1 1 d . . . . .
C17 C 0.9495(3) 0.6847(3) 0.2897(2) 0.0180(7) Uani 1 1 d . . . . .
H17 H 0.968538 0.694317 0.336219 0.022 Uiso 1 1 calc R U . . .
C12 C 0.9018(3) 0.6055(3) 0.3118(2) 0.0174(7) Uani 1 1 d . . . . .
C32 C 1.0081(3) 0.8433(3) 0.1783(2) 0.0214(8) Uani 1 1 d . . . . .
C33 C 0.9139(4) 0.9267(3) 0.1294(3) 0.0349(10) Uani 1 1 d . . . . .
H33A H 0.898691 0.921400 0.077376 0.052 Uiso 1 1 calc R U . . .
H33B H 0.935911 0.988137 0.110851 0.052 Uiso 1 1 calc R U . . .
H33C H 0.847671 0.923041 0.168976 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0246(4) 0.8545(3) 0.2599(3) 0.0297(9) Uani 1 1 d . . . . .
H34A H 0.954099 0.859138 0.293286 0.044 Uiso 1 1 calc R U . . .
H34B H 1.053678 0.912898 0.241351 0.044 Uiso 1 1 calc R U . . .
H34C H 1.076640 0.798806 0.297134 0.044 Uiso 1 1 calc R U . . .
C35 C 1.1099(3) 0.8584(3) 0.1126(2) 0.0247(8) Uani 1 1 d . . . . .
H35A H 1.118469 0.925117 0.093450 0.030 Uiso 1 1 calc R U . . .
H35B H 1.090103 0.855601 0.060054 0.030 Uiso 1 1 calc R U . . .
C36 C 1.2255(3) 0.7949(3) 0.1349(3) 0.0370(10) Uani 1 1 d . . . . .
C39 C 1.2968(4) 0.8304(4) 0.0492(4) 0.0615(16) Uani 1 1 d . . . . .
H39A H 1.268760 0.819610 0.004876 0.092 Uiso 1 1 calc R U . . .
H39B H 1.372640 0.795253 0.060056 0.092 Uiso 1 1 calc R U . . .
H39C H 1.294894 0.899061 0.027732 0.092 Uiso 1 1 calc R U . . .
C37 C 1.2255(4) 0.6888(4) 0.1661(4) 0.0601(16) Uani 1 1 d . . . . .
H37A H 1.182333 0.664965 0.222271 0.090 Uiso 1 1 calc R U . . .
H37B H 1.301174 0.652555 0.173907 0.090 Uiso 1 1 calc R U . . .
H37C H 1.193181 0.680689 0.121973 0.090 Uiso 1 1 calc R U . . .
C38 C 1.2777(5) 0.8079(5) 0.2036(5) 0.0753(19) Uani 1 1 d . . . . .
H38A H 1.270654 0.876418 0.186505 0.113 Uiso 1 1 calc R U . . .
H38B H 1.355553 0.777440 0.206351 0.113 Uiso 1 1 calc R U . . .
H38C H 1.239966 0.777999 0.261599 0.113 Uiso 1 1 calc R U . . .
C40 C 0.8348(3) 0.5835(2) 0.0044(2) 0.0167(7) Uani 1 1 d . . . . .
C45 C 0.9327(3) 0.6175(3) -0.0339(2) 0.0189(7) Uani 1 1 d . . . . .
C44 C 0.9844(3) 0.6100(3) -0.1115(2) 0.0238(8) Uani 1 1 d . . . . .
H44 H 1.051164 0.631690 -0.137262 0.029 Uiso 1 1 calc R U . . .
C43 C 0.9343(3) 0.5706(3) -0.1471(2) 0.0232(8) Uani 1 1 d . . . . .
H43 H 0.967160 0.564171 -0.198708 0.028 Uiso 1 1 calc R U . . .
C42 C 0.8337(3) 0.5384(3) -0.1096(2) 0.0227(8) Uani 1 1 d . . . . .
H42 H 0.800758 0.512153 -0.137514 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7832(3) 0.5444(3) -0.0344(2) 0.0204(8) Uani 1 1 d . . . . .
H41 H 0.715993 0.522959 -0.009684 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6382(3) 0.6843(2) 0.2617(2) 0.0161(7) Uani 1 1 d . . . . .
C47 C 0.6159(3) 0.7856(3) 0.2521(2) 0.0201(8) Uani 1 1 d . . . . .
C48 C 0.5802(3) 0.8634(3) 0.1749(3) 0.0297(9) Uani 1 1 d . . . . .
H48 H 0.567221 0.853233 0.126859 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5632(4) 0.9556(3) 0.1669(3) 0.0428(11) Uani 1 1 d . . . . .
H49 H 0.538131 1.008547 0.113633 0.051 Uiso 1 1 calc R U . . .
C50 C 0.5826(4) 0.9709(3) 0.2362(3) 0.0457(12) Uani 1 1 d . . . . .
H50 H 0.572048 1.034478 0.230319 0.055 Uiso 1 1 calc R U . . .
C51 C 0.6172(4) 0.8942(3) 0.3140(3) 0.0371(10) Uani 1 1 d . . . . .
H51 H 0.629243 0.904777 0.362097 0.044 Uiso 1 1 calc R U . . .
C52 C 0.6343(3) 0.8019(3) 0.3220(3) 0.0252(8) Uani 1 1 d . . . . .
H52 H 0.658739 0.749161 0.375507 0.030 Uiso 1 1 calc R U . . .
C53 C 0.7607(3) 0.3315(3) 0.2863(2) 0.0198(8) Uani 1 1 d . . . . .
C54 C 0.7753(3) 0.2320(3) 0.2918(3) 0.0245(8) Uani 1 1 d . . . . .
C55 C 0.7348(4) 0.1605(3) 0.3656(3) 0.0448(12) Uani 1 1 d . . . . .
H55 H 0.699638 0.173735 0.413436 0.054 Uiso 1 1 calc R U . . .
C56 C 0.7448(5) 0.0707(3) 0.3704(4) 0.0556(14) Uani 1 1 d . . . . .
H56 H 0.715410 0.022977 0.421337 0.067 Uiso 1 1 calc R U . . .
C57 C 0.7962(4) 0.0487(3) 0.3037(4) 0.0543(14) Uani 1 1 d . . . . .
H57 H 0.806299 -0.014500 0.308756 0.065 Uiso 1 1 calc R U . . .
C58 C 0.8327(4) 0.1198(4) 0.2292(4) 0.0468(13) Uani 1 1 d . . . . .
H58 H 0.867072 0.105836 0.181608 0.056 Uiso 1 1 calc R U . . .
C59 C 0.8207(3) 0.2119(3) 0.2215(3) 0.0356(10) Uani 1 1 d . . . . .
H59 H 0.843646 0.260988 0.168074 0.043 Uiso 1 1 calc R U . . .
C60 C 0.8096(5) 0.1428(4) 0.5681(5) 0.0668(16) Uani 1 1 d . . . . .
H60A H 0.803088 0.194618 0.507288 0.080 Uiso 1 1 calc R U . . .
H60B H 0.837784 0.166454 0.603700 0.080 Uiso 1 1 calc R U . . .
C61 C 1.2380(6) 1.1169(6) 0.1384(5) 0.084(2) Uani 1 1 d . . . . .
H61A H 1.287790 1.061154 0.179607 0.101 Uiso 1 1 calc R U . . .
H61B H 1.256009 1.175508 0.135037 0.101 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
Co2 O6 2.075(2) . ?
Co2 O4 2.075(2) . ?
Co2 N1 2.086(3) . ?
Co2 O1 2.092(2) . ?
Co2 O2 2.095(2) . ?
Co2 N4 2.118(3) . ?
Co1 O1 2.060(2) . ?
Co1 O2 2.084(2) . ?
Co1 N7 2.091(3) . ?
Co1 N8 2.092(3) . ?
Co1 O3 2.136(2) . ?
Co1 O5 2.149(2) . ?
O1 C1 1.314(4) . ?
O2 C13 1.310(4) . ?
O4 C46 1.265(4) . ?
O3 C46 1.264(4) . ?
O5 C53 1.252(4) . ?
O6 C53 1.271(4) . ?
N1 N2 1.344(4) . ?
N1 C18 1.351(4) . ?
N2 N3 1.330(4) . ?
N2 C2 1.438(4) . ?
N3 C23 1.350(5) . ?
N4 N5 1.340(4) . ?
N4 C40 1.355(4) . ?
N5 N6 1.329(4) . ?
N5 C14 1.434(4) . ?
N6 C45 1.353(5) . ?
N7 C7 1.278(5) . ?
N7 C8 1.491(4) . ?
N8 C11 1.283(4) . ?
N8 C10 1.476(4) . ?
Cl1 C60 1.755(6) . ?
Cl2 C60 1.750(7) . ?
Cl3 C61 1.728(7) . ?
Cl4 C61 1.702(7) . ?
C1 C2 1.411(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C24 1.544(5) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(5) . ?
C24 C25 1.523(5) . ?
C24 C26 1.552(5) . ?
C24 C27 1.555(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.545(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.528(5) . ?
C28 C29 1.532(6) . ?
C28 C30 1.534(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C18 C23 1.405(5) . ?
C18 C19 1.413(5) . ?
C23 C22 1.420(5) . ?
C22 C21 1.363(6) . ?
C22 H22 0.9500 . ?
C21 C20 1.419(6) . ?
C21 H21 0.9500 . ?
C20 C19 1.357(5) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.456(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.413(5) . ?
C13 C12 1.416(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.406(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 C32 1.523(5) . ?
C17 C12 1.399(5) . ?
C17 H17 0.9500 . ?
C32 C34 1.534(5) . ?
C32 C35 1.547(5) . ?
C32 C33 1.554(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.548(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(7) . ?
C36 C39 1.528(6) . ?
C36 C38 1.544(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.400(5) . ?
C40 C45 1.407(5) . ?
C45 C44 1.422(5) . ?
C44 C43 1.349(5) . ?
C44 H44 0.9500 . ?
C43 C42 1.424(5) . ?
C43 H43 0.9500 . ?
C42 C41 1.371(5) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C46 C47 1.507(5) . ?
C47 C48 1.382(5) . ?
C47 C52 1.395(5) . ?
C48 C49 1.380(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.514(5) . ?
C54 C59 1.382(6) . ?
C54 C55 1.383(6) . ?
C55 C56 1.373(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.361(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 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
O6 Co2 O4 168.38(9) . . ?
O6 Co2 N1 92.73(10) . . ?
O4 Co2 N1 94.35(10) . . ?
O6 Co2 O1 86.46(9) . . ?
O4 Co2 O1 85.71(9) . . ?
N1 Co2 O1 80.07(10) . . ?
O6 Co2 O2 85.11(9) . . ?
O4 Co2 O2 86.98(9) . . ?
N1 Co2 O2 174.37(10) . . ?
O1 Co2 O2 94.59(9) . . ?
O6 Co2 N4 94.49(10) . . ?
O4 Co2 N4 92.96(10) . . ?
N1 Co2 N4 102.49(11) . . ?
O1 Co2 N4 177.22(10) . . ?
O2 Co2 N4 82.89(10) . . ?
O6 Co2 Co1 84.19(7) . . ?
O4 Co2 Co1 84.19(7) . . ?
N1 Co2 Co1 127.03(8) . . ?
O1 Co2 Co1 46.97(6) . . ?
O2 Co2 Co1 47.63(6) . . ?
N4 Co2 Co1 130.49(8) . . ?
O1 Co1 O2 95.90(9) . . ?
O1 Co1 N7 85.66(10) . . ?
O2 Co1 N7 170.99(10) . . ?
O1 Co1 N8 166.29(10) . . ?
O2 Co1 N8 85.36(10) . . ?
N7 Co1 N8 95.23(11) . . ?
O1 Co1 O3 81.76(9) . . ?
O2 Co1 O3 86.55(9) . . ?
N7 Co1 O3 102.46(10) . . ?
N8 Co1 O3 84.70(10) . . ?
O1 Co1 O5 84.03(9) . . ?
O2 Co1 O5 83.28(9) . . ?
N7 Co1 O5 88.07(10) . . ?
N8 Co1 O5 109.66(10) . . ?
O3 Co1 O5 161.56(9) . . ?
O1 Co1 Co2 47.94(6) . . ?
O2 Co1 Co2 47.97(6) . . ?
N7 Co1 Co2 132.99(8) . . ?
N8 Co1 Co2 131.55(8) . . ?
O3 Co1 Co2 80.84(7) . . ?
O5 Co1 Co2 80.93(7) . . ?
C1 O1 Co1 124.1(2) . . ?
C1 O1 Co2 122.8(2) . . ?
Co1 O1 Co2 85.09(8) . . ?
C13 O2 Co1 122.8(2) . . ?
C13 O2 Co2 119.0(2) . . ?
Co1 O2 Co2 84.41(8) . . ?
C46 O4 Co2 123.4(2) . . ?
C46 O3 Co1 124.3(2) . . ?
C53 O5 Co1 124.0(2) . . ?
C53 O6 Co2 123.2(2) . . ?
N2 N1 C18 104.2(3) . . ?
N2 N1 Co2 125.8(2) . . ?
C18 N1 Co2 129.8(2) . . ?
N3 N2 N1 115.0(3) . . ?
N3 N2 C2 120.9(3) . . ?
N1 N2 C2 123.8(3) . . ?
N2 N3 C23 104.1(3) . . ?
N5 N4 C40 103.7(3) . . ?
N5 N4 Co2 122.2(2) . . ?
C40 N4 Co2 133.1(2) . . ?
N6 N5 N4 116.1(3) . . ?
N6 N5 C14 119.5(3) . . ?
N4 N5 C14 124.3(3) . . ?
N5 N6 C45 103.4(3) . . ?
C7 N7 C8 114.3(3) . . ?
C7 N7 Co1 121.3(2) . . ?
C8 N7 Co1 123.8(2) . . ?
C11 N8 C10 116.9(3) . . ?
C11 N8 Co1 120.9(2) . . ?
C10 N8 Co1 119.2(2) . . ?
O1 C1 C2 123.3(3) . . ?
O1 C1 C6 120.5(3) . . ?
C2 C1 C6 116.1(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 N2 117.5(3) . . ?
C1 C2 N2 120.2(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C24 123.1(3) . . ?
C5 C4 C24 120.3(3) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 116.4(3) . . ?
C1 C6 C7 123.2(3) . . ?
C25 C24 C4 112.6(3) . . ?
C25 C24 C26 107.2(3) . . ?
C4 C24 C26 106.7(3) . . ?
C25 C24 C27 111.1(3) . . ?
C4 C24 C27 112.4(3) . . ?
C26 C24 C27 106.3(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C27 C24 122.5(3) . . ?
C28 C27 H27A 106.7 . . ?
C24 C27 H27A 106.7 . . ?
C28 C27 H27B 106.7 . . ?
C24 C27 H27B 106.7 . . ?
H27A C27 H27B 106.6 . . ?
C31 C28 C29 110.3(3) . . ?
C31 C28 C30 106.3(3) . . ?
C29 C28 C30 108.8(3) . . ?
C31 C28 C27 112.3(3) . . ?
C29 C28 C27 113.4(3) . . ?
C30 C28 C27 105.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C18 C23 108.0(3) . . ?
N1 C18 C19 129.5(3) . . ?
C23 C18 C19 122.5(3) . . ?
N3 C23 C18 108.7(3) . . ?
N3 C23 C22 131.3(3) . . ?
C18 C23 C22 120.0(3) . . ?
C21 C22 C23 117.0(4) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C19 C18 115.6(3) . . ?
C20 C19 H19 122.2 . . ?
C18 C19 H19 122.2 . . ?
N7 C7 C6 127.9(3) . . ?
N7 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
N7 C8 C9 113.0(3) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 114.9(3) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N8 C10 C9 110.6(3) . . ?
N8 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N8 C11 C12 128.0(3) . . ?
N8 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
O2 C13 C14 122.1(3) . . ?
O2 C13 C12 122.1(3) . . ?
C14 C13 C12 115.9(3) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 N5 116.8(3) . . ?
C13 C14 N5 120.5(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 115.9(3) . . ?
C17 C16 C32 124.6(3) . . ?
C15 C16 C32 119.4(3) . . ?
C16 C17 C12 123.8(3) . . ?
C16 C17 H17 118.1 . . ?
C12 C17 H17 118.1 . . ?
C17 C12 C13 120.0(3) . . ?
C17 C12 C11 117.1(3) . . ?
C13 C12 C11 122.9(3) . . ?
C16 C32 C34 111.5(3) . . ?
C16 C32 C35 114.0(3) . . ?
C34 C32 C35 111.6(3) . . ?
C16 C32 C33 107.2(3) . . ?
C34 C32 C33 106.4(3) . . ?
C35 C32 C33 105.5(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 123.8(3) . . ?
C32 C35 H35A 106.4 . . ?
C36 C35 H35A 106.4 . . ?
C32 C35 H35B 106.4 . . ?
C36 C35 H35B 106.4 . . ?
H35A C35 H35B 106.5 . . ?
C37 C36 C39 109.1(4) . . ?
C37 C36 C38 109.7(5) . . ?
C39 C36 C38 107.1(4) . . ?
C37 C36 C35 112.6(4) . . ?
C39 C36 C35 105.6(4) . . ?
C38 C36 C35 112.5(4) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C40 C41 130.9(3) . . ?
N4 C40 C45 107.9(3) . . ?
C41 C40 C45 121.2(3) . . ?
N6 C45 C40 109.0(3) . . ?
N6 C45 C44 129.9(3) . . ?
C40 C45 C44 120.9(3) . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
C44 C43 C42 122.1(3) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C41 C42 C43 121.7(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C41 C40 117.1(3) . . ?
C42 C41 H41 121.4 . . ?
C40 C41 H41 121.4 . . ?
O3 C46 O4 126.6(3) . . ?
O3 C46 C47 116.5(3) . . ?
O4 C46 C47 116.9(3) . . ?
C48 C47 C52 118.8(3) . . ?
C48 C47 C46 121.8(3) . . ?
C52 C47 C46 119.4(3) . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 120.5(4) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
O5 C53 O6 127.1(3) . . ?
O5 C53 C54 117.4(3) . . ?
O6 C53 C54 115.4(3) . . ?
C59 C54 C55 118.1(4) . . ?
C59 C54 C53 121.5(4) . . ?
C55 C54 C53 120.2(4) . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C57 C56 C55 121.2(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 118.3(4) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C57 C58 C59 121.6(5) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C54 C59 C58 119.7(4) . . ?
C54 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
Cl2 C60 Cl1 112.2(3) . . ?
Cl2 C60 H60A 109.2 . . ?
Cl1 C60 H60A 109.2 . . ?
Cl2 C60 H60B 109.2 . . ?
Cl1 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
Cl4 C61 Cl3 115.1(4) . . ?
Cl4 C61 H61A 108.5 . . ?
Cl3 C61 H61A 108.5 . . ?
Cl4 C61 H61B 108.5 . . ?
Cl3 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_su48
_database_code_depnum_ccdc_archive 'CCDC 1915561'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H64 Cl Co2 N8 O10'
_chemical_formula_weight         1198.49

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.7521(4)
_cell_length_b                   11.9322(6)
_cell_length_c                   14.3164(7)
_cell_angle_alpha                106.321(2)
_cell_angle_beta                 97.244(2)
_cell_angle_gamma                106.744(2)
_cell_volume                     1644.59(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9463
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             625
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.50
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            49742
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15907
_reflns_number_gt                14435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+0.6711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.918(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15907
_refine_ls_number_parameters     732
_refine_ls_number_restraints     1263
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_restrained_S_all      0.767
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49835(3) 0.48880(3) 1.09266(3) 0.01270(9) Uani 1 1 d . . . . .
Co2 Co 0.50204(3) 0.51310(3) 0.90366(3) 0.01377(9) Uani 1 1 d . . . . .
N7 N 0.3702(3) 0.4798(3) 1.1733(2) 0.0160(6) Uani 1 1 d . . . . .
N8 N 0.6242(3) 0.4787(3) 1.1933(2) 0.0167(6) Uani 1 1 d . . . . .
N1 N 0.3494(3) 0.5207(3) 0.8073(2) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.2184(3) 0.4647(3) 0.8009(2) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.1365(3) 0.4688(3) 0.72609(19) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.6564(3) 0.5141(3) 0.8326(2) 0.0180(6) Uani 1 1 d . . . . .
N5 N 0.7861(3) 0.5636(3) 0.8793(2) 0.0177(6) Uani 1 1 d . . . . .
N6 N 0.8714(3) 0.5557(3) 0.8206(2) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.3720(2) 0.5074(2) 0.99562(17) 0.0135(5) Uani 1 1 d . . . . .
O2 O 0.6284(2) 0.4928(2) 1.01273(18) 0.0154(5) Uani 1 1 d . . . . .
O3 O 0.5644(2) 0.6653(2) 1.14746(17) 0.0171(5) Uani 1 1 d . . . . .
O4 O 0.5762(2) 0.6992(2) 1.00045(17) 0.0169(5) Uani 1 1 d . . . . .
O5 O 0.4337(2) 0.3132(2) 1.02865(16) 0.0156(4) Uani 1 1 d . . . . .
O6 O 0.4264(2) 0.3200(2) 0.87131(17) 0.0183(5) Uani 1 1 d . . . . .
O9 O -0.0584(3) 0.3655(3) 0.2242(2) 0.0402(7) Uani 1 1 d . . . . .
O10 O 0.0892(4) 0.5493(3) 0.3432(3) 0.0525(9) Uani 1 1 d . . . . .
O7 O 0.1008(4) 0.3623(4) 0.3510(3) 0.0623(11) Uani 1 1 d . . . . .
O8 O -0.0814(3) 0.4227(4) 0.3889(2) 0.0580(11) Uani 1 1 d . . . . .
Cl1 Cl 0.01175(8) 0.42337(8) 0.32711(6) 0.02390(16) Uani 1 1 d . . . . .
C1 C 0.2451(3) 0.4341(3) 0.9655(2) 0.0133(6) Uani 1 1 d . U . . .
C2 C 0.1671(3) 0.4083(3) 0.8709(2) 0.0155(6) Uani 1 1 d . U . . .
C3 C 0.0342(3) 0.3306(3) 0.8414(3) 0.0172(6) Uani 1 1 d . U . . .
H3 H -0.014025 0.311989 0.775439 0.021 Uiso 1 1 calc R U . . .
C4 C -0.0294(3) 0.2795(3) 0.9061(3) 0.0171(6) Uani 1 1 d . U . . .
C5 C 0.0435(3) 0.3139(3) 1.0033(3) 0.0191(6) Uani 1 1 d . U . . .
H5 H 0.000443 0.286390 1.050904 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1782(3) 0.3876(3) 1.0329(3) 0.0168(6) Uani 1 1 d . U . . .
C7 C 0.2443(3) 0.4305(3) 1.1375(2) 0.0171(6) Uani 1 1 d . U . . .
H7 H 0.189165 0.421165 1.183677 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4214(3) 0.5359(3) 1.2817(2) 0.0218(6) Uani 1 1 d . U . . .
H8A H 0.346650 0.542215 1.314322 0.026 Uiso 1 1 calc R U . . .
H8B H 0.484971 0.620981 1.297506 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4915(4) 0.4593(4) 1.3230(3) 0.0268(7) Uani 1 1 d . U . . .
H9A H 0.552420 0.513087 1.388288 0.032 Uiso 1 1 calc R U . . .
H9B H 0.423740 0.391570 1.334751 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5711(3) 0.4030(3) 1.2541(3) 0.0222(6) Uani 1 1 d . U . . .
H10A H 0.646218 0.393328 1.295018 0.027 Uiso 1 1 calc R U . . .
H10B H 0.513087 0.319242 1.209121 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7506(3) 0.5333(3) 1.2098(3) 0.0182(6) Uani 1 1 d . U . . .
H11 H 0.804060 0.533068 1.267771 0.022 Uiso 1 1 calc R U . . .
C12 C 0.8186(3) 0.5951(3) 1.1478(3) 0.0168(6) Uani 1 1 d . U . . .
C17 C 0.9537(3) 0.6699(3) 1.1837(3) 0.0204(7) Uani 1 1 d . U . . .
H17 H 0.995693 0.685602 1.250784 0.024 Uiso 1 1 calc R U . . .
C16 C 1.0269(3) 0.7211(3) 1.1246(3) 0.0193(6) Uani 1 1 d . U . . .
C15 C 0.9650(3) 0.6876(3) 1.0239(3) 0.0185(6) Uani 1 1 d . U . . .
H15 H 1.014424 0.719262 0.980855 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8336(3) 0.6095(3) 0.9853(2) 0.0169(6) Uani 1 1 d . U . . .
C13 C 0.7547(3) 0.5657(3) 1.0477(3) 0.0160(6) Uani 1 1 d . U . . .
C18 C 0.3508(3) 0.5648(3) 0.7301(2) 0.0177(6) Uani 1 1 d . U . . .
C23 C 0.2174(3) 0.5302(3) 0.6783(2) 0.0195(6) Uani 1 1 d . U . . .
C22 C 0.1877(3) 0.5608(4) 0.5926(3) 0.0283(7) Uani 1 1 d . U . . .
H22 H 0.098468 0.537050 0.556754 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2929(4) 0.6264(4) 0.5628(3) 0.0313(8) Uani 1 1 d . U . . .
H21 H 0.276094 0.647931 0.504608 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4264(3) 0.6630(4) 0.6166(3) 0.0290(8) Uani 1 1 d . U . . .
H20 H 0.496194 0.708830 0.593325 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4578(3) 0.6349(3) 0.7000(3) 0.0245(7) Uani 1 1 d . U . . .
H19 H 0.547334 0.661223 0.736165 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6583(3) 0.4687(3) 0.7344(2) 0.0217(6) Uani 1 1 d . U . . .
C45 C 0.7921(4) 0.4966(4) 0.7277(3) 0.0277(7) Uani 1 1 d . U . . .
C44 C 0.8257(4) 0.4596(5) 0.6346(3) 0.0412(10) Uani 1 1 d . U . . .
H44 H 0.915878 0.477828 0.628968 0.049 Uiso 1 1 calc R U . . .
C43 C 0.7218(4) 0.3959(5) 0.5521(3) 0.0454(11) Uani 1 1 d . U . . .
H43 H 0.740684 0.370581 0.487937 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5879(4) 0.3674(5) 0.5606(3) 0.0381(9) Uani 1 1 d . U . . .
H42 H 0.519488 0.323532 0.501518 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5526(4) 0.3998(4) 0.6495(3) 0.0294(7) Uani 1 1 d . U . . .
H41 H 0.462021 0.377485 0.654358 0.035 Uiso 1 1 calc R U . . .
C24 C -0.1759(3) 0.1948(3) 0.8766(3) 0.0217(7) Uani 1 1 d . U . . .
C26 C -0.2421(4) 0.1776(4) 0.7711(4) 0.0430(11) Uani 1 1 d . U . . .
H26A H -0.241988 0.258112 0.766620 0.064 Uiso 1 1 calc R U . . .
H26B H -0.334163 0.120672 0.754420 0.064 Uiso 1 1 calc R U . . .
H26C H -0.192921 0.143059 0.724233 0.064 Uiso 1 1 calc R U . . .
C25 C -0.2482(4) 0.2607(4) 0.9477(4) 0.0421(10) Uani 1 1 d . U . . .
H25A H -0.210056 0.270370 1.016603 0.063 Uiso 1 1 calc R U . . .
H25B H -0.343197 0.211115 0.930075 0.063 Uiso 1 1 calc R U . . .
H25C H -0.237377 0.342688 0.941877 0.063 Uiso 1 1 calc R U . . .
C27 C -0.1897(4) 0.0699(3) 0.8942(3) 0.0268(7) Uani 1 1 d . U . . .
H27A H -0.285474 0.029484 0.890143 0.032 Uiso 1 1 calc R U . . .
H27B H -0.143002 0.090983 0.964311 0.032 Uiso 1 1 calc R U . . .
C28 C -0.1422(4) -0.0317(4) 0.8296(3) 0.0312(8) Uani 1 1 d . U . . .
C30 C 0.0024(5) 0.0190(4) 0.8233(4) 0.0456(11) Uani 1 1 d . U . . .
H30A H 0.011406 0.079292 0.787952 0.068 Uiso 1 1 calc R U . . .
H30B H 0.029805 -0.049354 0.787133 0.068 Uiso 1 1 calc R U . . .
H30C H 0.059177 0.059818 0.890916 0.068 Uiso 1 1 calc R U . . .
C31 C -0.2343(7) -0.1006(5) 0.7254(4) 0.0590(15) Uani 1 1 d . U . . .
H31A H -0.327416 -0.118381 0.730980 0.089 Uiso 1 1 calc R U . . .
H31B H -0.218980 -0.178688 0.695610 0.089 Uiso 1 1 calc R U . . .
H31C H -0.215449 -0.048750 0.683110 0.089 Uiso 1 1 calc R U . . .
C29 C -0.1545(5) -0.1267(5) 0.8833(4) 0.0472(11) Uani 1 1 d . U . . .
H29A H -0.098291 -0.086336 0.951070 0.071 Uiso 1 1 calc R U . . .
H29B H -0.125423 -0.193646 0.846565 0.071 Uiso 1 1 calc R U . . .
H29C H -0.247544 -0.161322 0.886727 0.071 Uiso 1 1 calc R U . . .
C32 C 1.1745(3) 0.8051(3) 1.1618(3) 0.0227(7) Uani 1 1 d . U . . .
C34 C 1.2283(3) 0.8211(4) 1.2712(3) 0.0305(8) Uani 1 1 d . U . . .
H34A H 1.172819 0.854126 1.312939 0.046 Uiso 1 1 calc R U . . .
H34B H 1.320304 0.878903 1.293869 0.046 Uiso 1 1 calc R U . . .
H34C H 1.225919 0.740452 1.276571 0.046 Uiso 1 1 calc R U . . .
C33 C 1.2539(4) 0.7372(4) 1.0981(3) 0.0324(8) Uani 1 1 d . U . . .
H33A H 1.242660 0.657218 1.108060 0.049 Uiso 1 1 calc R U . . .
H33B H 1.348614 0.788197 1.118625 0.049 Uiso 1 1 calc R U . . .
H33C H 1.220706 0.723328 1.027424 0.049 Uiso 1 1 calc R U . . .
C35 C 1.1984(3) 0.9313(3) 1.1439(3) 0.0225(7) Uani 1 1 d . U . . .
H35A H 1.155977 0.911798 1.073129 0.027 Uiso 1 1 calc R U . . .
H35B H 1.295617 0.967947 1.150710 0.027 Uiso 1 1 calc R U . . .
C36 C 1.1537(3) 1.0362(3) 1.2063(3) 0.0240(7) Uani 1 1 d . U . . .
C38 C 1.2502(5) 1.1090(4) 1.3085(3) 0.0390(10) Uani 1 1 d . U . . .
H38A H 1.240940 1.056663 1.350919 0.058 Uiso 1 1 calc R U . . .
H38B H 1.229252 1.183453 1.340341 0.058 Uiso 1 1 calc R U . . .
H38C H 1.341873 1.133415 1.299655 0.058 Uiso 1 1 calc R U . . .
C39 C 1.1614(5) 1.1278(4) 1.1483(3) 0.0342(9) Uani 1 1 d . U . . .
H39A H 1.250528 1.153696 1.134802 0.051 Uiso 1 1 calc R U . . .
H39B H 1.144057 1.200790 1.188219 0.051 Uiso 1 1 calc R U . . .
H39C H 1.094641 1.087325 1.085033 0.051 Uiso 1 1 calc R U . . .
C37 C 1.0118(4) 0.9887(4) 1.2184(3) 0.0327(8) Uani 1 1 d . U . . .
H37A H 0.951677 0.943188 1.152402 0.049 Uiso 1 1 calc R U . . .
H37B H 0.985819 1.059071 1.252485 0.049 Uiso 1 1 calc R U . . .
H37C H 1.006268 0.933246 1.257996 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5849(3) 0.7335(3) 1.0917(2) 0.0152(6) Uani 1 1 d . U . . .
C47 C 0.6272(3) 0.8707(3) 1.1487(3) 0.0196(6) Uani 1 1 d . U . . .
C48 C 0.6489(4) 0.9546(4) 1.0985(3) 0.0325(8) Uani 1 1 d . U . . .
H48 H 0.638801 0.925989 1.028119 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6856(5) 1.0808(4) 1.1498(4) 0.0412(10) Uani 1 1 d . U . . .
H49 H 0.699970 1.137938 1.114254 0.049 Uiso 1 1 calc R U . . .
C50 C 0.7012(4) 1.1237(4) 1.2520(4) 0.0396(10) Uani 1 1 d . U . . .
H50 H 0.727043 1.210146 1.287270 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6786(5) 1.0390(4) 1.3025(3) 0.0464(11) Uani 1 1 d . U . . .
H51 H 0.688567 1.067430 1.372900 0.056 Uiso 1 1 calc R U . . .
C52 C 0.6413(4) 0.9123(4) 1.2508(3) 0.0345(8) Uani 1 1 d . U . . .
H52 H 0.625678 0.854601 1.285831 0.041 Uiso 1 1 calc R U . . .
C53 C 0.4158(3) 0.2640(3) 0.9337(3) 0.0169(6) Uani 1 1 d . U . . .
C54 C 0.3785(3) 0.1251(3) 0.8951(3) 0.0212(6) Uani 1 1 d . U . . .
C55 C 0.3362(4) 0.0633(4) 0.7931(3) 0.0347(8) Uani 1 1 d . U . . .
H55 H 0.331093 0.108357 0.748388 0.042 Uiso 1 1 calc R U . . .
C56 C 0.3008(5) -0.0665(4) 0.7561(4) 0.0483(11) Uani 1 1 d . U . . .
H56 H 0.269670 -0.109851 0.686319 0.058 Uiso 1 1 calc R U . . .
C57 C 0.3113(5) -0.1301(4) 0.8203(4) 0.0463(11) Uani 1 1 d . U . . .
H57 H 0.288215 -0.217777 0.794932 0.056 Uiso 1 1 calc R U . . .
C58 C 0.3558(5) -0.0679(4) 0.9233(4) 0.0411(9) Uani 1 1 d . U . . .
H58 H 0.363629 -0.112784 0.967765 0.049 Uiso 1 1 calc R U . . .
C59 C 0.3882(4) 0.0598(3) 0.9598(3) 0.0314(8) Uani 1 1 d . U . . .
H59 H 0.417165 0.102712 1.029721 0.038 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 N8 1.903(3) . ?
Co1 O3 1.904(2) . ?
Co1 N7 1.905(3) . ?
Co1 O5 1.906(2) . ?
Co1 O2 1.914(2) . ?
Co1 O1 1.923(2) . ?
Co2 O1 2.038(2) . ?
Co2 N1 2.047(3) . ?
Co2 O2 2.052(2) . ?
Co2 N4 2.052(3) . ?
Co2 O6 2.100(2) . ?
Co2 O4 2.112(2) . ?
N7 C7 1.280(5) . ?
N7 C8 1.466(4) . ?
N8 C11 1.285(4) . ?
N8 C10 1.473(4) . ?
N1 C18 1.352(4) . ?
N1 N2 1.353(4) . ?
N2 N3 1.319(4) . ?
N2 C2 1.437(4) . ?
N3 C23 1.351(4) . ?
N4 N5 1.345(4) . ?
N4 C40 1.361(4) . ?
N5 N6 1.325(4) . ?
N5 C14 1.428(4) . ?
N6 C45 1.354(5) . ?
O1 C1 1.328(4) . ?
O2 C13 1.324(4) . ?
O3 C46 1.286(4) . ?
O4 C46 1.237(4) . ?
O5 C53 1.284(4) . ?
O6 C53 1.255(4) . ?
O9 Cl1 1.437(3) . ?
O10 Cl1 1.428(3) . ?
O7 Cl1 1.423(3) . ?
O8 Cl1 1.417(3) . ?
C1 C2 1.401(5) . ?
C1 C6 1.414(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C24 1.535(4) . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.450(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.444(5) . ?
C11 H11 0.9500 . ?
C12 C17 1.407(5) . ?
C12 C13 1.407(5) . ?
C17 C16 1.374(5) . ?
C17 H17 0.9500 . ?
C16 C15 1.400(5) . ?
C16 C32 1.542(4) . ?
C15 C14 1.387(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.411(5) . ?
C18 C19 1.408(5) . ?
C18 C23 1.412(4) . ?
C23 C22 1.400(5) . ?
C22 C21 1.368(5) . ?
C22 H22 0.9500 . ?
C21 C20 1.419(5) . ?
C21 H21 0.9500 . ?
C20 C19 1.356(5) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C40 C45 1.403(5) . ?
C40 C41 1.413(5) . ?
C45 C44 1.409(5) . ?
C44 C43 1.376(6) . ?
C44 H44 0.9500 . ?
C43 C42 1.409(6) . ?
C43 H43 0.9500 . ?
C42 C41 1.359(5) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C24 C26 1.517(6) . ?
C24 C25 1.536(6) . ?
C24 C27 1.549(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.559(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.522(6) . ?
C28 C29 1.524(6) . ?
C28 C31 1.533(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C34 1.537(5) . ?
C32 C33 1.548(5) . ?
C32 C35 1.552(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.557(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(5) . ?
C36 C38 1.534(6) . ?
C36 C39 1.539(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 C47 1.510(5) . ?
C47 C48 1.372(5) . ?
C47 C52 1.377(5) . ?
C48 C49 1.388(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.503(5) . ?
C54 C59 1.380(5) . ?
C54 C55 1.385(5) . ?
C55 C56 1.405(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.360(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Co1 O3 90.77(11) . . ?
N8 Co1 N7 90.92(12) . . ?
O3 Co1 N7 91.07(11) . . ?
N8 Co1 O5 91.83(11) . . ?
O3 Co1 O5 175.86(11) . . ?
N7 Co1 O5 92.11(11) . . ?
N8 Co1 O2 87.65(12) . . ?
O3 Co1 O2 90.48(10) . . ?
N7 Co1 O2 177.90(12) . . ?
O5 Co1 O2 86.40(10) . . ?
N8 Co1 O1 177.00(13) . . ?
O3 Co1 O1 86.49(10) . . ?
N7 Co1 O1 87.91(11) . . ?
O5 Co1 O1 90.98(10) . . ?
O2 Co1 O1 93.60(10) . . ?
N8 Co1 Co2 134.58(9) . . ?
O3 Co1 Co2 87.76(7) . . ?
N7 Co1 Co2 134.48(9) . . ?
O5 Co1 Co2 88.12(7) . . ?
O2 Co1 Co2 47.01(7) . . ?
O1 Co1 Co2 46.59(7) . . ?
O1 Co2 N1 83.84(10) . . ?
O1 Co2 O2 86.29(9) . . ?
N1 Co2 O2 169.54(10) . . ?
O1 Co2 N4 168.83(10) . . ?
N1 Co2 N4 107.29(11) . . ?
O2 Co2 N4 82.53(10) . . ?
O1 Co2 O6 81.44(9) . . ?
N1 Co2 O6 95.64(10) . . ?
O2 Co2 O6 79.40(9) . . ?
N4 Co2 O6 96.22(10) . . ?
O1 Co2 O4 79.49(9) . . ?
N1 Co2 O4 99.83(10) . . ?
O2 Co2 O4 81.74(9) . . ?
N4 Co2 O4 99.04(10) . . ?
O6 Co2 O4 153.91(9) . . ?
O1 Co2 Co1 43.27(7) . . ?
N1 Co2 Co1 127.02(8) . . ?
O2 Co2 Co1 43.03(7) . . ?
N4 Co2 Co1 125.56(8) . . ?
O6 Co2 Co1 76.83(7) . . ?
O4 Co2 Co1 77.08(6) . . ?
C7 N7 C8 119.6(3) . . ?
C7 N7 Co1 123.5(2) . . ?
C8 N7 Co1 116.9(2) . . ?
C11 N8 C10 119.5(3) . . ?
C11 N8 Co1 123.5(2) . . ?
C10 N8 Co1 117.0(2) . . ?
C18 N1 N2 104.1(3) . . ?
C18 N1 Co2 130.6(2) . . ?
N2 N1 Co2 124.8(2) . . ?
N3 N2 N1 115.1(3) . . ?
N3 N2 C2 120.5(3) . . ?
N1 N2 C2 124.3(3) . . ?
N2 N3 C23 104.5(3) . . ?
N5 N4 C40 103.8(3) . . ?
N5 N4 Co2 124.4(2) . . ?
C40 N4 Co2 131.8(2) . . ?
N6 N5 N4 115.6(3) . . ?
N6 N5 C14 119.8(3) . . ?
N4 N5 C14 124.2(3) . . ?
N5 N6 C45 103.8(3) . . ?
C1 O1 Co1 122.6(2) . . ?
C1 O1 Co2 123.3(2) . . ?
Co1 O1 Co2 90.14(10) . . ?
C13 O2 Co1 123.0(2) . . ?
C13 O2 Co2 122.8(2) . . ?
Co1 O2 Co2 89.97(9) . . ?
C46 O3 Co1 121.7(2) . . ?
C46 O4 Co2 125.5(2) . . ?
C53 O5 Co1 121.6(2) . . ?
C53 O6 Co2 126.4(2) . . ?
O8 Cl1 O7 111.5(3) . . ?
O8 Cl1 O10 108.5(2) . . ?
O7 Cl1 O10 107.8(3) . . ?
O8 Cl1 O9 109.45(19) . . ?
O7 Cl1 O9 110.5(2) . . ?
O10 Cl1 O9 109.0(2) . . ?
O1 C1 C2 123.1(3) . . ?
O1 C1 C6 120.3(3) . . ?
C2 C1 C6 116.3(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 N2 116.6(3) . . ?
C1 C2 N2 121.7(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C24 123.1(3) . . ?
C5 C4 C24 119.7(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 C7 118.8(3) . . ?
C1 C6 C7 119.6(3) . . ?
N7 C7 C6 125.8(3) . . ?
N7 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N7 C8 C9 111.4(3) . . ?
N7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 113.6(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N8 C10 C9 113.0(3) . . ?
N8 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N8 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N8 C11 C12 125.8(3) . . ?
N8 C11 H11 117.1 . . ?
C12 C11 H11 117.1 . . ?
C17 C12 C13 120.6(3) . . ?
C17 C12 C11 119.5(3) . . ?
C13 C12 C11 119.3(3) . . ?
C16 C17 C12 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C32 123.4(3) . . ?
C15 C16 C32 119.1(3) . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 N5 117.8(3) . . ?
C13 C14 N5 121.0(3) . . ?
O2 C13 C12 120.9(3) . . ?
O2 C13 C14 121.9(3) . . ?
C12 C13 C14 117.0(3) . . ?
N1 C18 C19 130.7(3) . . ?
N1 C18 C23 107.7(3) . . ?
C19 C18 C23 121.5(3) . . ?
N3 C23 C22 130.7(3) . . ?
N3 C23 C18 108.5(3) . . ?
C22 C23 C18 120.7(3) . . ?
C21 C22 C23 117.1(3) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
N4 C40 C45 107.6(3) . . ?
N4 C40 C41 130.5(3) . . ?
C45 C40 C41 121.8(3) . . ?
N6 C45 C40 109.1(3) . . ?
N6 C45 C44 130.2(3) . . ?
C40 C45 C44 120.7(3) . . ?
C43 C44 C45 117.0(4) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C41 C42 C43 122.8(4) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C42 C41 C40 116.2(3) . . ?
C42 C41 H41 121.9 . . ?
C40 C41 H41 121.9 . . ?
C26 C24 C4 112.0(3) . . ?
C26 C24 C25 107.3(4) . . ?
C4 C24 C25 106.6(3) . . ?
C26 C24 C27 112.7(3) . . ?
C4 C24 C27 111.0(3) . . ?
C25 C24 C27 106.8(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 C28 123.4(3) . . ?
C24 C27 H27A 106.5 . . ?
C28 C27 H27A 106.5 . . ?
C24 C27 H27B 106.5 . . ?
C28 C27 H27B 106.5 . . ?
H27A C27 H27B 106.5 . . ?
C30 C28 C29 108.6(4) . . ?
C30 C28 C31 111.3(4) . . ?
C29 C28 C31 106.5(4) . . ?
C30 C28 C27 112.6(3) . . ?
C29 C28 C27 105.1(4) . . ?
C31 C28 C27 112.2(4) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C32 C16 111.5(3) . . ?
C34 C32 C33 107.1(3) . . ?
C16 C32 C33 106.6(3) . . ?
C34 C32 C35 112.4(3) . . ?
C16 C32 C35 112.0(3) . . ?
C33 C32 C35 106.7(3) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 C36 123.0(3) . . ?
C32 C35 H35A 106.6 . . ?
C36 C35 H35A 106.6 . . ?
C32 C35 H35B 106.6 . . ?
C36 C35 H35B 106.6 . . ?
H35A C35 H35B 106.5 . . ?
C37 C36 C38 110.7(3) . . ?
C37 C36 C39 108.5(3) . . ?
C38 C36 C39 106.7(3) . . ?
C37 C36 C35 112.8(3) . . ?
C38 C36 C35 111.7(3) . . ?
C39 C36 C35 106.2(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C46 O3 127.6(3) . . ?
O4 C46 C47 118.8(3) . . ?
O3 C46 C47 113.5(3) . . ?
C48 C47 C52 119.7(3) . . ?
C48 C47 C46 120.0(3) . . ?
C52 C47 C46 120.3(3) . . ?
C47 C48 C49 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.0(4) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C51 119.9(4) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
O6 C53 O5 126.7(3) . . ?
O6 C53 C54 117.7(3) . . ?
O5 C53 C54 115.6(3) . . ?
C59 C54 C55 120.2(3) . . ?
C59 C54 C53 120.8(3) . . ?
C55 C54 C53 119.0(3) . . ?
C54 C55 C56 119.5(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.8(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 119.2(4) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C54 C59 C58 120.3(4) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_su23
_database_code_depnum_ccdc_archive 'CCDC 1915558'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H86 Co2 F6 N8 O9'
_chemical_formula_weight         1451.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5855(6)
_cell_length_b                   18.1113(8)
_cell_length_c                   18.4431(9)
_cell_angle_alpha                75.961(2)
_cell_angle_beta                 80.041(2)
_cell_angle_gamma                71.644(2)
_cell_volume                     3543.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            72409
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13902
_reflns_number_gt                10766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+4.4815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13902
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.07624(3) 0.81338(2) 0.52829(2) 0.01681(9) Uani 1 1 d . . . . .
Co2 Co 0.90858(3) 0.76011(2) 0.47247(2) 0.01533(9) Uani 1 1 d . . . . .
F1 F 1.4773(2) 0.56338(16) 0.12432(14) 0.0766(8) Uani 1 1 d . . . . .
F2 F 1.5151(3) 0.67261(17) 0.09903(16) 0.1149(13) Uani 1 1 d . . . . .
F3 F 1.6182(2) 0.5761(2) 0.17291(17) 0.1232(14) Uani 1 1 d . . . . .
F4 F 0.4645(2) 0.84450(16) 0.91280(13) 0.0909(10) Uani 1 1 d . . . . .
F5 F 0.3250(2) 0.88580(19) 0.83864(16) 0.0923(9) Uani 1 1 d . . . . .
F6 F 0.4031(2) 0.96628(13) 0.86153(13) 0.0752(7) Uani 1 1 d . . . . .
O1 O 0.95157(14) 0.86782(9) 0.45217(9) 0.0163(3) Uani 1 1 d . . . . .
O2 O 1.03484(14) 0.70802(9) 0.55073(9) 0.0159(3) Uani 1 1 d . . . . .
O3 O 1.19533(15) 0.76068(10) 0.43741(9) 0.0198(4) Uani 1 1 d . . . . .
O4 O 1.05144(15) 0.72810(10) 0.39323(9) 0.0197(4) Uani 1 1 d . . . . .
O5 O 0.90759(15) 0.84812(10) 0.60660(10) 0.0213(4) Uani 1 1 d . . . . .
O6 O 0.78614(15) 0.79925(10) 0.55867(9) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.78206(18) 0.82726(12) 0.39532(11) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.80016(18) 0.88723(12) 0.34001(11) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.70440(19) 0.92865(13) 0.30162(13) 0.0259(5) Uani 1 1 d . . . . .
N4 N 0.87953(18) 0.64766(11) 0.50104(11) 0.0172(4) Uani 1 1 d . . . . .
N5 N 0.89721(18) 0.59745(11) 0.56810(11) 0.0173(4) Uani 1 1 d . . . . .
N6 N 0.87399(19) 0.52871(12) 0.57486(12) 0.0224(5) Uani 1 1 d . . . . .
N7 N 1.14299(18) 0.91229(11) 0.49010(11) 0.0174(4) Uani 1 1 d . . . . .
N8 N 1.16896(18) 0.77088(12) 0.62352(12) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.9767(2) 0.90472(13) 0.38360(13) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.9091(2) 0.91215(14) 0.32444(14) 0.0180(5) Uani 1 1 d . . . . .
C3 C 0.9351(2) 0.95105(14) 0.25165(14) 0.0204(5) Uani 1 1 d . . . . .
H3B H 0.887682 0.953226 0.213598 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0291(2) 0.98691(14) 0.23317(14) 0.0208(5) Uani 1 1 d . . . . .
C5 C 1.0912(2) 0.98479(14) 0.29220(14) 0.0215(5) Uani 1 1 d . . . . .
H5A H 1.152054 1.011966 0.282021 0.026 Uiso 1 1 calc R U . . .
C6 C 1.0686(2) 0.94481(14) 0.36545(14) 0.0189(5) Uani 1 1 d . . . . .
C7 C 1.1342(2) 0.95296(14) 0.42252(14) 0.0199(5) Uani 1 1 d . . . . .
H7A H 1.175355 0.992961 0.408094 0.024 Uiso 1 1 calc R U . . .
C8 C 1.2167(2) 0.93564(15) 0.53374(14) 0.0231(5) Uani 1 1 d . . . . .
H8A H 1.192048 0.994269 0.526369 0.028 Uiso 1 1 calc R U . . .
H8B H 1.303978 0.918064 0.514213 0.028 Uiso 1 1 calc R U . . .
C9 C 1.2024(2) 0.90061(15) 0.61707(15) 0.0244(5) Uani 1 1 d . . . . .
H9A H 1.114403 0.915515 0.635606 0.029 Uiso 1 1 calc R U . . .
H9B H 1.244143 0.924573 0.643665 0.029 Uiso 1 1 calc R U . . .
C10 C 1.2533(2) 0.81066(15) 0.63716(16) 0.0251(6) Uani 1 1 d . . . . .
H10A H 1.332596 0.793818 0.606779 0.030 Uiso 1 1 calc R U . . .
H10B H 1.267927 0.794411 0.690813 0.030 Uiso 1 1 calc R U . . .
C11 C 1.1404(2) 0.71908(15) 0.67865(14) 0.0211(5) Uani 1 1 d . . . . .
H11A H 1.176245 0.711345 0.723501 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0598(2) 0.67035(14) 0.68151(14) 0.0194(5) Uani 1 1 d . . . . .
C13 C 1.0109(2) 0.66666(13) 0.61729(13) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.9413(2) 0.61253(14) 0.62957(13) 0.0176(5) Uani 1 1 d . . . . .
C15 C 0.9692(2) 0.56983(15) 0.76210(14) 0.0216(5) Uani 1 1 d . . . . .
C16 C 0.9214(2) 0.56592(14) 0.69973(14) 0.0210(5) Uani 1 1 d . . . . .
H16A H 0.873820 0.530379 0.705094 0.025 Uiso 1 1 calc R U . . .
C17 C 1.0395(2) 0.62203(15) 0.75087(14) 0.0220(5) Uani 1 1 d . . . . .
H17A H 1.075348 0.624872 0.792344 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6643(2) 0.83093(14) 0.39390(14) 0.0190(5) Uani 1 1 d . . . . .
C19 C 0.5912(2) 0.78618(15) 0.44193(14) 0.0218(5) Uani 1 1 d . . . . .
H19A H 0.622032 0.745667 0.483154 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4733(2) 0.80429(16) 0.42593(15) 0.0251(6) Uani 1 1 d . . . . .
H20A H 0.420579 0.775928 0.457296 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4273(2) 0.86411(17) 0.36395(16) 0.0297(6) Uani 1 1 d . . . . .
H21A H 0.345969 0.872699 0.353773 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4956(2) 0.90980(18) 0.31837(17) 0.0320(6) Uani 1 1 d . . . . .
H22A H 0.463117 0.950785 0.277893 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6175(2) 0.89295(15) 0.33454(15) 0.0245(5) Uani 1 1 d . . . . .
C24 C 1.0570(2) 1.03154(16) 0.15335(15) 0.0266(6) Uani 1 1 d . . . . .
C25 C 1.0185(3) 1.12038(18) 0.15495(19) 0.0429(8) Uani 1 1 d . . . . .
H25A H 1.064448 1.129477 0.190207 0.064 Uiso 1 1 calc R U . . .
H25B H 1.035689 1.150566 0.104563 0.064 Uiso 1 1 calc R U . . .
H25C H 0.930755 1.137829 0.171121 0.064 Uiso 1 1 calc R U . . .
C26 C 0.9813(3) 1.02285(19) 0.09732(16) 0.0325(6) Uani 1 1 d . . . . .
H26A H 1.002040 1.052252 0.047221 0.049 Uiso 1 1 calc R U . . .
H26B H 0.999192 0.966574 0.095899 0.049 Uiso 1 1 calc R U . . .
H26C H 0.894058 1.044161 0.112958 0.049 Uiso 1 1 calc R U . . .
C27 C 1.1956(3) 1.00817(19) 0.12597(16) 0.0356(7) Uani 1 1 d . . . . .
H27A H 1.206003 1.045771 0.078139 0.043 Uiso 1 1 calc R U . . .
H27B H 1.236900 1.019888 0.162726 0.043 Uiso 1 1 calc R U . . .
C28 C 1.2701(3) 0.9249(2) 0.11228(17) 0.0394(7) Uani 1 1 d . . . . .
C29 C 1.4032(3) 0.9274(3) 0.0908(3) 0.0887(16) Uani 1 1 d . . . . .
H29A H 1.407644 0.968830 0.045817 0.133 Uiso 1 1 calc R U . . .
H29B H 1.432181 0.939230 0.132350 0.133 Uiso 1 1 calc R U . . .
H29C H 1.454582 0.875848 0.080445 0.133 Uiso 1 1 calc R U . . .
C30 C 1.2654(5) 0.8612(2) 0.1812(2) 0.0812(16) Uani 1 1 d . . . . .
H30A H 1.289070 0.875214 0.223389 0.122 Uiso 1 1 calc R U . . .
H30B H 1.182099 0.856163 0.193362 0.122 Uiso 1 1 calc R U . . .
H30C H 1.321965 0.810540 0.171699 0.122 Uiso 1 1 calc R U . . .
C31 C 1.2333(4) 0.9034(3) 0.0462(3) 0.0798(15) Uani 1 1 d . . . . .
H31A H 1.236498 0.945154 0.001340 0.120 Uiso 1 1 calc R U . . .
H31B H 1.289817 0.852817 0.036538 0.120 Uiso 1 1 calc R U . . .
H31C H 1.149951 0.898441 0.058201 0.120 Uiso 1 1 calc R U . . .
C32 C 0.9524(2) 0.51683(15) 0.83983(14) 0.0249(6) Uani 1 1 d . . . . .
C33 C 0.8825(3) 0.45884(17) 0.83784(16) 0.0344(7) Uani 1 1 d . . . . .
H33A H 0.873448 0.426144 0.888113 0.052 Uiso 1 1 calc R U . . .
H33B H 0.801414 0.488557 0.821728 0.052 Uiso 1 1 calc R U . . .
H33C H 0.927614 0.424558 0.802402 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0813(3) 0.46700(18) 0.86207(16) 0.0356(7) Uani 1 1 d . . . . .
H34A H 1.128809 0.502587 0.863874 0.053 Uiso 1 1 calc R U . . .
H34B H 1.073706 0.432646 0.911607 0.053 Uiso 1 1 calc R U . . .
H34C H 1.122875 0.434216 0.824802 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8934(3) 0.56785(16) 0.90040(14) 0.0276(6) Uani 1 1 d . . . . .
H35A H 0.909117 0.531917 0.949745 0.033 Uiso 1 1 calc R U . . .
H35B H 0.940301 0.606616 0.894151 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7565(3) 0.61520(18) 0.90695(16) 0.0331(6) Uani 1 1 d . . . . .
C37 C 0.7078(3) 0.65679(19) 0.83101(17) 0.0385(7) Uani 1 1 d . . . . .
H37A H 0.758304 0.690820 0.802671 0.058 Uiso 1 1 calc R U . . .
H37B H 0.710820 0.616890 0.802566 0.058 Uiso 1 1 calc R U . . .
H37C H 0.623095 0.689299 0.839164 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7442(3) 0.6790(2) 0.95162(19) 0.0468(8) Uani 1 1 d . . . . .
H38A H 0.774908 0.653610 1.000574 0.070 Uiso 1 1 calc R U . . .
H38B H 0.791746 0.715065 0.923735 0.070 Uiso 1 1 calc R U . . .
H38C H 0.657927 0.709155 0.959077 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6776(3) 0.5620(2) 0.9513(2) 0.0489(9) Uani 1 1 d . . . . .
H39A H 0.708806 0.535357 0.999915 0.073 Uiso 1 1 calc R U . . .
H39B H 0.592877 0.594491 0.959440 0.073 Uiso 1 1 calc R U . . .
H39C H 0.680602 0.522082 0.922842 0.073 Uiso 1 1 calc R U . . .
C40 C 0.8441(2) 0.60692(14) 0.46085(14) 0.0197(5) Uani 1 1 d . . . . .
C41 C 0.8165(2) 0.62732(16) 0.38594(15) 0.0249(6) Uani 1 1 d . . . . .
H41A H 0.821140 0.676387 0.354159 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7826(2) 0.57230(17) 0.36149(16) 0.0295(6) Uani 1 1 d . . . . .
H42A H 0.763261 0.583723 0.311212 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7754(2) 0.49907(16) 0.40837(17) 0.0308(6) Uani 1 1 d . . . . .
H43A H 0.750628 0.463265 0.388648 0.037 Uiso 1 1 calc R U . . .
C44 C 0.8027(2) 0.47818(16) 0.48101(16) 0.0287(6) Uani 1 1 d . . . . .
H44A H 0.798032 0.428816 0.512122 0.034 Uiso 1 1 calc R U . . .
C45 C 0.8384(2) 0.53386(15) 0.50746(15) 0.0219(5) Uani 1 1 d . . . . .
C46 C 1.1590(2) 0.73082(13) 0.39373(13) 0.0169(5) Uani 1 1 d . . . . .
C47 C 1.2519(2) 0.69571(14) 0.33393(14) 0.0198(5) Uani 1 1 d . . . . .
C48 C 1.2144(2) 0.67186(17) 0.27810(16) 0.0296(6) Uani 1 1 d . . . . .
H48A H 1.130880 0.674550 0.279512 0.036 Uiso 1 1 calc R U . . .
C49 C 1.2974(3) 0.64426(18) 0.22053(16) 0.0330(6) Uani 1 1 d . . . . .
H49A H 1.270868 0.628986 0.181941 0.040 Uiso 1 1 calc R U . . .
C50 C 1.4201(3) 0.63892(17) 0.21928(16) 0.0310(6) Uani 1 1 d . . . . .
C51 C 1.4588(2) 0.66041(17) 0.27522(17) 0.0320(6) Uani 1 1 d . . . . .
H51A H 1.542835 0.655980 0.274590 0.038 Uiso 1 1 calc R U . . .
C52 C 1.3751(2) 0.68854(16) 0.33257(15) 0.0265(6) Uani 1 1 d . . . . .
H52A H 1.402181 0.703104 0.371393 0.032 Uiso 1 1 calc R U . . .
C53 C 1.5083(3) 0.6125(2) 0.1550(2) 0.0470(8) Uani 1 1 d . . . . .
C54 C 0.8095(2) 0.83184(14) 0.60609(14) 0.0194(5) Uani 1 1 d . . . . .
C55 C 0.7095(2) 0.85049(14) 0.66746(14) 0.0221(5) Uani 1 1 d . . . . .
C56 C 0.7369(2) 0.85917(16) 0.73454(15) 0.0268(6) Uani 1 1 d . . . . .
H56A H 0.818461 0.855776 0.740208 0.032 Uiso 1 1 calc R U . . .
C57 C 0.6461(3) 0.87277(17) 0.79342(16) 0.0331(6) Uani 1 1 d . . . . .
H57A H 0.665808 0.877778 0.839566 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5276(3) 0.87903(17) 0.78519(16) 0.0318(6) Uani 1 1 d . . . . .
C59 C 0.4988(3) 0.8716(2) 0.71843(18) 0.0383(7) Uani 1 1 d . . . . .
H59A H 0.416661 0.876443 0.712721 0.046 Uiso 1 1 calc R U . . .
C60 C 0.5893(3) 0.85701(19) 0.65960(17) 0.0336(7) Uani 1 1 d . . . . .
H60A H 0.569194 0.851469 0.613775 0.040 Uiso 1 1 calc R U . . .
C61 C 0.4317(3) 0.8934(2) 0.84942(19) 0.0482(9) Uani 1 1 d . . . . .
O1S O 0.9172(9) 0.7735(4) 0.1649(8) 0.258(5) Uani 1 1 d . . . . .
C1S C 0.8773(7) 0.8217(7) 0.0906(5) 0.180(4) Uani 1 1 d . . . . .
H1SA H 0.888345 0.875283 0.081828 0.216 Uiso 1 1 calc R U . . .
H1SB H 0.924083 0.795264 0.049071 0.216 Uiso 1 1 calc R U . . .
C2S C 0.7565(7) 0.8259(6) 0.0962(5) 0.159(4) Uani 1 1 d . . . . .
H2SA H 0.741528 0.804536 0.055323 0.191 Uiso 1 1 calc R U . . .
H2SB H 0.706322 0.882045 0.091266 0.191 Uiso 1 1 calc R U . . .
C3S C 0.7232(8) 0.7816(7) 0.1666(5) 0.158(3) Uani 1 1 d . . . . .
H3SA H 0.658126 0.817028 0.195190 0.189 Uiso 1 1 calc R U . . .
H3SB H 0.690588 0.740052 0.158865 0.189 Uiso 1 1 calc R U . . .
C4S C 0.8220(11) 0.7471(5) 0.2066(4) 0.150(4) Uani 1 1 d . . . . .
H4SA H 0.842947 0.688496 0.214679 0.180 Uiso 1 1 calc R U . . .
H4SB H 0.804141 0.762556 0.256153 0.180 Uiso 1 1 calc R U . . .
O2S O 1.2064(4) 0.6557(3) 0.87251(19) 0.1037(13) Uani 1 1 d . . . . .
C5S C 1.1342(4) 0.6709(2) 0.9391(2) 0.0584(10) Uani 1 1 d . . . . .
H5SA H 1.124147 0.620963 0.972332 0.070 Uiso 1 1 calc R U . . .
H5SB H 1.052285 0.707219 0.928390 0.070 Uiso 1 1 calc R U . . .
C6S C 1.2012(4) 0.7088(3) 0.9753(2) 0.0639(11) Uani 1 1 d . . . . .
H6SA H 1.176911 0.767209 0.957906 0.077 Uiso 1 1 calc R U . . .
H6SB H 1.185302 0.696078 1.030721 0.077 Uiso 1 1 calc R U . . .
C7S C 1.3272(5) 0.6744(4) 0.9510(4) 0.0974(18) Uani 1 1 d . . . . .
H7SA H 1.362782 0.625029 0.986726 0.117 Uiso 1 1 calc R U . . .
H7SB H 1.375324 0.712051 0.946637 0.117 Uiso 1 1 calc R U . . .
C8S C 1.3261(5) 0.6572(5) 0.8764(3) 0.107(2) Uani 1 1 d . . . . .
H8SA H 1.348236 0.698865 0.835710 0.129 Uiso 1 1 calc R U . . .
H8SB H 1.385485 0.605297 0.871161 0.129 Uiso 1 1 calc R U . . .
O3S O 0.5160(3) 0.67606(15) 0.59012(15) 0.0617(7) Uani 1 1 d . . . . .
C9S C 0.5707(3) 0.6516(2) 0.6581(2) 0.0508(9) Uani 1 1 d . . . . .
H9SA H 0.522576 0.684737 0.694655 0.061 Uiso 1 1 calc R U . . .
H9SB H 0.654789 0.656827 0.648966 0.061 Uiso 1 1 calc R U . . .
C10S C 0.5731(4) 0.5670(2) 0.6878(3) 0.0644(11) Uani 1 1 d . . . . .
H10C H 0.654199 0.530879 0.674676 0.077 Uiso 1 1 calc R U . . .
H10D H 0.553771 0.556542 0.743104 0.077 Uiso 1 1 calc R U . . .
C11S C 0.4791(6) 0.5573(3) 0.6509(3) 0.110(2) Uani 1 1 d . . . . .
H11B H 0.398327 0.570872 0.680618 0.132 Uiso 1 1 calc R U . . .
H11C H 0.498974 0.502008 0.643844 0.132 Uiso 1 1 calc R U . . .
C12S C 0.4797(4) 0.6144(2) 0.5761(2) 0.0647(11) Uani 1 1 d . . . . .
H12A H 0.538215 0.588290 0.537608 0.078 Uiso 1 1 calc R U . . .
H12B H 0.397277 0.634612 0.558523 0.078 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 O1 2.0400(16) . ?
Co1 O2 2.0413(16) . ?
Co1 N8 2.075(2) . ?
Co1 N7 2.092(2) . ?
Co1 O3 2.1842(17) . ?
Co1 O5 2.2338(17) . ?
Co2 O6 2.0434(17) . ?
Co2 O4 2.0448(17) . ?
Co2 O2 2.0769(16) . ?
Co2 O1 2.0945(16) . ?
Co2 N4 2.0950(19) . ?
Co2 N1 2.100(2) . ?
F1 C53 1.325(4) . ?
F2 C53 1.318(4) . ?
F3 C53 1.295(4) . ?
F4 C61 1.317(4) . ?
F5 C61 1.339(5) . ?
F6 C61 1.321(4) . ?
O1 C1 1.310(3) . ?
O2 C13 1.308(3) . ?
O3 C46 1.261(3) . ?
O4 C46 1.265(3) . ?
O5 C54 1.263(3) . ?
O6 C54 1.273(3) . ?
N1 N2 1.340(3) . ?
N1 C18 1.349(3) . ?
N2 N3 1.336(3) . ?
N2 C2 1.432(3) . ?
N3 C23 1.345(3) . ?
N4 N5 1.350(3) . ?
N4 C40 1.351(3) . ?
N5 N6 1.327(3) . ?
N5 C14 1.435(3) . ?
N6 C45 1.349(3) . ?
N7 C7 1.287(3) . ?
N7 C8 1.479(3) . ?
N8 C11 1.281(3) . ?
N8 C10 1.467(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.390(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C24 1.532(3) . ?
C5 C6 1.393(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.460(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.461(3) . ?
C11 H11A 0.9500 . ?
C12 C17 1.393(3) . ?
C12 C13 1.422(3) . ?
C13 C14 1.411(3) . ?
C14 C16 1.389(3) . ?
C15 C16 1.385(3) . ?
C15 C17 1.390(4) . ?
C15 C32 1.539(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.407(4) . ?
C18 C19 1.409(3) . ?
C19 C20 1.368(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.418(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.416(4) . ?
C22 H22A 0.9500 . ?
C24 C26 1.530(4) . ?
C24 C25 1.535(4) . ?
C24 C27 1.552(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.541(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.501(5) . ?
C28 C31 1.528(5) . ?
C28 C29 1.536(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.525(4) . ?
C32 C34 1.548(4) . ?
C32 C35 1.552(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.547(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.530(4) . ?
C36 C39 1.532(4) . ?
C36 C38 1.534(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.406(3) . ?
C40 C45 1.406(3) . ?
C41 C42 1.370(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.415(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.365(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.413(4) . ?
C44 H44A 0.9500 . ?
C46 C47 1.509(3) . ?
C47 C48 1.387(4) . ?
C47 C52 1.388(3) . ?
C48 C49 1.379(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.390(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.371(4) . ?
C50 C53 1.493(4) . ?
C51 C52 1.383(4) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C54 C55 1.491(3) . ?
C55 C56 1.385(4) . ?
C55 C60 1.390(4) . ?
C56 C57 1.385(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.374(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.377(4) . ?
C58 C61 1.489(4) . ?
C59 C60 1.385(4) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
O1S C4S 1.378(12) . ?
O1S C1S 1.495(12) . ?
C1S C2S 1.363(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.412(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.364(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.396(5) . ?
O2S C8S 1.410(6) . ?
C5S C6S 1.502(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.434(7) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.485(7) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C12S 1.402(5) . ?
O3S C9S 1.414(4) . ?
C9S C10S 1.489(5) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.455(6) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S C12S 1.511(6) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12A 0.9900 . ?
C12S H12B 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
O1 Co1 O2 93.98(6) . . ?
O1 Co1 N8 166.09(7) . . ?
O2 Co1 N8 87.40(7) . . ?
O1 Co1 N7 86.33(7) . . ?
O2 Co1 N7 169.35(7) . . ?
N8 Co1 N7 94.86(8) . . ?
O1 Co1 O3 86.28(6) . . ?
O2 Co1 O3 80.98(6) . . ?
N8 Co1 O3 107.59(7) . . ?
N7 Co1 O3 88.42(7) . . ?
O1 Co1 O5 80.31(6) . . ?
O2 Co1 O5 83.09(6) . . ?
N8 Co1 O5 86.13(7) . . ?
N7 Co1 O5 107.42(7) . . ?
O3 Co1 O5 158.37(6) . . ?
O1 Co1 Co2 47.24(4) . . ?
O2 Co1 Co2 46.74(4) . . ?
N8 Co1 Co2 132.67(6) . . ?
N7 Co1 Co2 132.41(6) . . ?
O3 Co1 Co2 80.01(4) . . ?
O5 Co1 Co2 78.42(4) . . ?
O6 Co2 O4 170.00(7) . . ?
O6 Co2 O2 86.88(6) . . ?
O4 Co2 O2 86.29(6) . . ?
O6 Co2 O1 86.82(6) . . ?
O4 Co2 O1 86.06(6) . . ?
O2 Co2 O1 91.36(6) . . ?
O6 Co2 N4 92.82(7) . . ?
O4 Co2 N4 93.52(7) . . ?
O2 Co2 N4 82.51(7) . . ?
O1 Co2 N4 173.87(7) . . ?
O6 Co2 N1 90.28(7) . . ?
O4 Co2 N1 95.58(7) . . ?
O2 Co2 N1 172.41(7) . . ?
O1 Co2 N1 81.45(7) . . ?
N4 Co2 N1 104.67(8) . . ?
O6 Co2 Co1 86.08(5) . . ?
O4 Co2 Co1 83.93(5) . . ?
O2 Co2 Co1 45.71(4) . . ?
O1 Co2 Co1 45.65(4) . . ?
N4 Co2 Co1 128.22(5) . . ?
N1 Co2 Co1 127.08(5) . . ?
C1 O1 Co1 124.53(14) . . ?
C1 O1 Co2 121.14(14) . . ?
Co1 O1 Co2 87.11(6) . . ?
C13 O2 Co1 126.41(14) . . ?
C13 O2 Co2 123.70(14) . . ?
Co1 O2 Co2 87.55(6) . . ?
C46 O3 Co1 123.35(15) . . ?
C46 O4 Co2 125.14(15) . . ?
C54 O5 Co1 124.36(16) . . ?
C54 O6 Co2 124.13(16) . . ?
N2 N1 C18 103.85(19) . . ?
N2 N1 Co2 124.03(15) . . ?
C18 N1 Co2 131.46(17) . . ?
N3 N2 N1 115.55(19) . . ?
N3 N2 C2 119.69(19) . . ?
N1 N2 C2 124.57(19) . . ?
N2 N3 C23 103.5(2) . . ?
N5 N4 C40 103.70(19) . . ?
N5 N4 Co2 124.92(14) . . ?
C40 N4 Co2 131.36(16) . . ?
N6 N5 N4 115.58(19) . . ?
N6 N5 C14 119.41(19) . . ?
N4 N5 C14 124.98(19) . . ?
N5 N6 C45 103.59(19) . . ?
C7 N7 C8 114.0(2) . . ?
C7 N7 Co1 121.81(16) . . ?
C8 N7 Co1 123.72(16) . . ?
C11 N8 C10 116.2(2) . . ?
C11 N8 Co1 122.14(16) . . ?
C10 N8 Co1 120.53(16) . . ?
O1 C1 C2 122.4(2) . . ?
O1 C1 C6 121.9(2) . . ?
C2 C1 C6 115.6(2) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 N2 117.0(2) . . ?
C1 C2 N2 119.8(2) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3B 119.3 . . ?
C4 C3 H3B 119.3 . . ?
C3 C4 C5 116.3(2) . . ?
C3 C4 C24 121.9(2) . . ?
C5 C4 C24 121.6(2) . . ?
C4 C5 C6 123.3(2) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 117.0(2) . . ?
C1 C6 C7 122.4(2) . . ?
N7 C7 C6 127.6(2) . . ?
N7 C7 H7A 116.2 . . ?
C6 C7 H7A 116.2 . . ?
N7 C8 C9 112.9(2) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 114.4(2) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N8 C10 C9 111.5(2) . . ?
N8 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N8 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N8 C11 C12 128.4(2) . . ?
N8 C11 H11A 115.8 . . ?
C12 C11 H11A 115.8 . . ?
C17 C12 C13 120.6(2) . . ?
C17 C12 C11 115.9(2) . . ?
C13 C12 C11 123.3(2) . . ?
O2 C13 C14 122.7(2) . . ?
O2 C13 C12 121.6(2) . . ?
C14 C13 C12 115.6(2) . . ?
C16 C14 C13 122.3(2) . . ?
C16 C14 N5 116.4(2) . . ?
C13 C14 N5 121.0(2) . . ?
C16 C15 C17 116.7(2) . . ?
C16 C15 C32 122.8(2) . . ?
C17 C15 C32 120.4(2) . . ?
C15 C16 C14 121.8(2) . . ?
C15 C16 H16A 119.1 . . ?
C14 C16 H16A 119.1 . . ?
C15 C17 C12 122.9(2) . . ?
C15 C17 H17A 118.5 . . ?
C12 C17 H17A 118.5 . . ?
N1 C18 C23 108.0(2) . . ?
N1 C18 C19 130.1(2) . . ?
C23 C18 C19 121.9(2) . . ?
C20 C19 C18 116.3(2) . . ?
C20 C19 H19A 121.8 . . ?
C18 C19 H19A 121.8 . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C22 C21 C20 122.4(2) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 116.5(3) . . ?
C21 C22 H22A 121.7 . . ?
C23 C22 H22A 121.7 . . ?
N3 C23 C18 109.1(2) . . ?
N3 C23 C22 130.2(2) . . ?
C18 C23 C22 120.7(2) . . ?
C26 C24 C4 112.3(2) . . ?
C26 C24 C25 105.9(2) . . ?
C4 C24 C25 107.6(2) . . ?
C26 C24 C27 111.4(2) . . ?
C4 C24 C27 112.2(2) . . ?
C25 C24 C27 106.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 124.1(2) . . ?
C28 C27 H27A 106.3 . . ?
C24 C27 H27A 106.3 . . ?
C28 C27 H27B 106.3 . . ?
C24 C27 H27B 106.3 . . ?
H27A C27 H27B 106.4 . . ?
C30 C28 C31 109.8(4) . . ?
C30 C28 C29 108.6(3) . . ?
C31 C28 C29 106.3(3) . . ?
C30 C28 C27 112.4(3) . . ?
C31 C28 C27 113.3(3) . . ?
C29 C28 C27 106.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C15 111.7(2) . . ?
C33 C32 C34 107.3(2) . . ?
C15 C32 C34 107.4(2) . . ?
C33 C32 C35 112.7(2) . . ?
C15 C32 C35 110.9(2) . . ?
C34 C32 C35 106.4(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 122.9(2) . . ?
C36 C35 H35A 106.6 . . ?
C32 C35 H35A 106.6 . . ?
C36 C35 H35B 106.6 . . ?
C32 C35 H35B 106.6 . . ?
H35A C35 H35B 106.6 . . ?
C37 C36 C39 109.5(3) . . ?
C37 C36 C38 108.1(3) . . ?
C39 C36 C38 107.7(3) . . ?
C37 C36 C35 113.6(2) . . ?
C39 C36 C35 111.2(2) . . ?
C38 C36 C35 106.6(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 130.3(2) . . ?
N4 C40 C45 107.9(2) . . ?
C41 C40 C45 121.8(2) . . ?
C42 C41 C40 116.1(3) . . ?
C42 C41 H41A 122.0 . . ?
C40 C41 H41A 122.0 . . ?
C41 C42 C43 122.4(3) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 122.2(2) . . ?
C44 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C43 C44 C45 116.5(3) . . ?
C43 C44 H44A 121.8 . . ?
C45 C44 H44A 121.8 . . ?
N6 C45 C40 109.2(2) . . ?
N6 C45 C44 129.7(2) . . ?
C40 C45 C44 121.1(2) . . ?
O3 C46 O4 127.1(2) . . ?
O3 C46 C47 117.6(2) . . ?
O4 C46 C47 115.3(2) . . ?
C48 C47 C52 118.9(2) . . ?
C48 C47 C46 120.1(2) . . ?
C52 C47 C46 121.0(2) . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C48 C49 C50 119.7(3) . . ?
C48 C49 H49A 120.2 . . ?
C50 C49 H49A 120.2 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 C53 120.4(3) . . ?
C49 C50 C53 119.3(3) . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C51 C52 C47 120.7(2) . . ?
C51 C52 H52A 119.7 . . ?
C47 C52 H52A 119.7 . . ?
F3 C53 F2 107.3(3) . . ?
F3 C53 F1 105.8(3) . . ?
F2 C53 F1 104.2(3) . . ?
F3 C53 C50 113.4(3) . . ?
F2 C53 C50 111.8(3) . . ?
F1 C53 C50 113.6(3) . . ?
O5 C54 O6 126.8(2) . . ?
O5 C54 C55 118.2(2) . . ?
O6 C54 C55 115.0(2) . . ?
C56 C55 C60 119.1(2) . . ?
C56 C55 C54 119.7(2) . . ?
C60 C55 C54 121.2(2) . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 C61 119.0(3) . . ?
C59 C58 C61 120.9(3) . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C59 C60 C55 120.1(3) . . ?
C59 C60 H60A 119.9 . . ?
C55 C60 H60A 119.9 . . ?
F4 C61 F6 107.0(3) . . ?
F4 C61 F5 106.8(3) . . ?
F6 C61 F5 103.8(3) . . ?
F4 C61 C58 112.4(3) . . ?
F6 C61 C58 113.1(3) . . ?
F5 C61 C58 113.1(3) . . ?
C4S O1S C1S 109.1(7) . . ?
C2S C1S O1S 104.1(8) . . ?
C2S C1S H1SA 110.9 . . ?
O1S C1S H1SA 110.9 . . ?
C2S C1S H1SB 110.9 . . ?
O1S C1S H1SB 110.9 . . ?
H1SA C1S H1SB 109.0 . . ?
C1S C2S C3S 109.4(8) . . ?
C1S C2S H2SA 109.8 . . ?
C3S C2S H2SA 109.8 . . ?
C1S C2S H2SB 109.8 . . ?
C3S C2S H2SB 109.8 . . ?
H2SA C2S H2SB 108.2 . . ?
C4S C3S C2S 110.4(8) . . ?
C4S C3S H3SA 109.6 . . ?
C2S C3S H3SA 109.6 . . ?
C4S C3S H3SB 109.6 . . ?
C2S C3S H3SB 109.6 . . ?
H3SA C3S H3SB 108.1 . . ?
C3S C4S O1S 106.7(7) . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
C5S O2S C8S 109.4(3) . . ?
O2S C5S C6S 105.6(3) . . ?
O2S C5S H5SA 110.6 . . ?
C6S C5S H5SA 110.6 . . ?
O2S C5S H5SB 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
H5SA C5S H5SB 108.8 . . ?
C7S C6S C5S 103.5(4) . . ?
C7S C6S H6SA 111.1 . . ?
C5S C6S H6SA 111.1 . . ?
C7S C6S H6SB 111.1 . . ?
C5S C6S H6SB 111.1 . . ?
H6SA C6S H6SB 109.0 . . ?
C6S C7S C8S 104.9(4) . . ?
C6S C7S H7SA 110.8 . . ?
C8S C7S H7SA 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
H7SA C7S H7SB 108.8 . . ?
O2S C8S C7S 106.8(4) . . ?
O2S C8S H8SA 110.4 . . ?
C7S C8S H8SA 110.4 . . ?
O2S C8S H8SB 110.4 . . ?
C7S C8S H8SB 110.4 . . ?
H8SA C8S H8SB 108.6 . . ?
C12S O3S C9S 110.4(3) . . ?
O3S C9S C10S 107.0(3) . . ?
O3S C9S H9SA 110.3 . . ?
C10S C9S H9SA 110.3 . . ?
O3S C9S H9SB 110.3 . . ?
C10S C9S H9SB 110.3 . . ?
H9SA C9S H9SB 108.6 . . ?
C11S C10S C9S 103.7(3) . . ?
C11S C10S H10C 111.0 . . ?
C9S C10S H10C 111.0 . . ?
C11S C10S H10D 111.0 . . ?
C9S C10S H10D 111.0 . . ?
H10C C10S H10D 109.0 . . ?
C10S C11S C12S 104.3(4) . . ?
C10S C11S H11B 110.9 . . ?
C12S C11S H11B 110.9 . . ?
C10S C11S H11C 110.9 . . ?
C12S C11S H11C 110.9 . . ?
H11B C11S H11C 108.9 . . ?
O3S C12S C11S 104.5(3) . . ?
O3S C12S H12A 110.9 . . ?
C11S C12S H12A 110.9 . . ?
O3S C12S H12B 110.9 . . ?
C11S C12S H12B 110.9 . . ?
H12A C12S H12B 108.9 . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_su101
_database_code_depnum_ccdc_archive 'CCDC 1915560'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H68 Co2 N8 O8'
_chemical_formula_weight         1159.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7268(4)
_cell_length_b                   15.9231(6)
_cell_length_c                   16.6055(5)
_cell_angle_alpha                107.835(3)
_cell_angle_beta                 102.906(3)
_cell_angle_gamma                105.922(3)
_cell_volume                     2901.65(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12891
_cell_measurement_theta_min      3.3050
_cell_measurement_theta_max      29.2210

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97934
_exptl_absorpt_correction_T_max  1.00000



_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            49549
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11399
_reflns_number_gt                8936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+5.8431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11399
_refine_ls_number_parameters     724
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.29999(3) 0.52481(3) 0.37477(3) 0.01738(11) Uani 1 1 d . . . . .
Co2 Co 0.27320(3) 0.46066(3) 0.19084(3) 0.01693(11) Uani 1 1 d . . . . .
O1 O 0.41578(17) 0.50655(14) 0.30855(13) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.16010(17) 0.48132(15) 0.26046(13) 0.0194(4) Uani 1 1 d . . . . .
O3 O 0.25837(18) 0.37512(15) 0.34356(14) 0.0196(4) Uani 1 1 d . . . . .
O4 O 0.23411(18) 0.32829(15) 0.19552(14) 0.0210(5) Uani 1 1 d . . . . .
O5 O 0.33280(18) 0.65823(15) 0.36055(15) 0.0228(5) Uani 1 1 d . . . . .
O6 O 0.31920(18) 0.60306(15) 0.21430(14) 0.0213(5) Uani 1 1 d . . . . .
O7 O 0.0645(3) -0.0704(2) 0.2241(2) 0.0651(10) Uani 1 1 d . . . . .
O8 O 0.4228(4) 1.0329(2) 0.2794(3) 0.0718(11) Uani 1 1 d . . . . .
N1 N 0.4014(2) 0.44599(18) 0.13465(16) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.5122(2) 0.50671(19) 0.16923(17) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.5782(2) 0.4874(2) 0.11937(18) 0.0274(6) Uani 1 1 d . . . . .
N4 N 0.1234(2) 0.41411(18) 0.07688(17) 0.0199(5) Uani 1 1 d . . . . .
N5 N 0.0135(2) 0.38202(19) 0.07727(16) 0.0201(6) Uani 1 1 d . . . . .
N6 N -0.0698(2) 0.36612(19) 0.00358(17) 0.0222(6) Uani 1 1 d . . . . .
N7 N 0.4454(2) 0.59466(18) 0.49185(16) 0.0184(5) Uani 1 1 d . . . . .
N8 N 0.1800(2) 0.51389(19) 0.44121(17) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.5126(2) 0.5748(2) 0.3243(2) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.5624(3) 0.5815(2) 0.2571(2) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.6636(3) 0.6557(2) 0.2745(2) 0.0248(7) Uani 1 1 d . . . . .
H3B H 0.692160 0.658118 0.226704 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7240(3) 0.7264(2) 0.3596(2) 0.0267(7) Uani 1 1 d . . . . .
C5 C 0.6789(3) 0.7181(2) 0.4274(2) 0.0241(7) Uani 1 1 d . . . . .
H5A H 0.720198 0.764070 0.486898 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5762(3) 0.6456(2) 0.4120(2) 0.0200(6) Uani 1 1 d . . . . .
C7 C 0.5436(3) 0.6435(2) 0.4910(2) 0.0204(6) Uani 1 1 d . . . . .
H7A H 0.601707 0.682736 0.547914 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4411(3) 0.6049(2) 0.5829(2) 0.0231(7) Uani 1 1 d . . . . .
H8A H 0.452779 0.671542 0.617483 0.028 Uiso 1 1 calc R U . . .
H8B H 0.505490 0.590697 0.614455 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3273(3) 0.5399(2) 0.5809(2) 0.0244(7) Uani 1 1 d . . . . .
H9A H 0.332649 0.546666 0.643083 0.029 Uiso 1 1 calc R U . . .
H9B H 0.316086 0.473416 0.546310 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2214(3) 0.5592(2) 0.5398(2) 0.0252(7) Uani 1 1 d . . . . .
H10A H 0.158628 0.534562 0.562223 0.030 Uiso 1 1 calc R U . . .
H10B H 0.241510 0.628514 0.558845 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0750(3) 0.4538(2) 0.4028(2) 0.0225(7) Uani 1 1 d . . . . .
H11A H 0.033140 0.442799 0.441581 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0126(3) 0.4006(2) 0.3072(2) 0.0214(7) Uani 1 1 d . . . . .
C13 C 0.0575(2) 0.4178(2) 0.2405(2) 0.0182(6) Uani 1 1 d . . . . .
C14 C -0.0185(3) 0.3657(2) 0.1506(2) 0.0212(7) Uani 1 1 d . . . . .
C15 C -0.1302(3) 0.3019(2) 0.1287(2) 0.0240(7) Uani 1 1 d . . . . .
H15A H -0.178517 0.270018 0.067459 0.029 Uiso 1 1 calc R U . . .
C16 C -0.1726(3) 0.2837(2) 0.1944(2) 0.0236(7) Uani 1 1 d . . . . .
C17 C -0.1000(3) 0.3346(2) 0.2824(2) 0.0243(7) Uani 1 1 d . . . . .
H17A H -0.127664 0.324497 0.328599 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3958(3) 0.3809(2) 0.0579(2) 0.0215(7) Uani 1 1 d . . . . .
C19 C 0.3033(3) 0.2969(2) -0.0039(2) 0.0256(7) Uani 1 1 d . . . . .
H19A H 0.230182 0.278052 0.004323 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3239(3) 0.2442(3) -0.0757(2) 0.0324(8) Uani 1 1 d . . . . .
H20A H 0.264005 0.186554 -0.118347 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4329(4) 0.2729(3) -0.0890(2) 0.0371(9) Uani 1 1 d . . . . .
H21A H 0.442614 0.234739 -0.141190 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5231(4) 0.3530(3) -0.0294(3) 0.0386(9) Uani 1 1 d . . . . .
H22A H 0.595504 0.371375 -0.038739 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5048(3) 0.4083(2) 0.0474(2) 0.0257(7) Uani 1 1 d . . . . .
C24 C 0.8321(3) 0.8132(3) 0.3805(3) 0.0376(9) Uani 1 1 d . . . . .
C25 C 0.8004(4) 0.9018(3) 0.4139(4) 0.0620(14) Uani 1 1 d . . . . .
H25A H 0.728835 0.893832 0.369960 0.093 Uiso 1 1 calc R U . . .
H25B H 0.863467 0.958228 0.421093 0.093 Uiso 1 1 calc R U . . .
H25C H 0.788845 0.909600 0.471741 0.093 Uiso 1 1 calc R U . . .
C26 C 0.8626(4) 0.8103(4) 0.2960(3) 0.0633(16) Uani 1 1 d . . . . .
H26A H 0.799933 0.815152 0.253268 0.095 Uiso 1 1 calc R U . . .
H26B H 0.872615 0.750427 0.268589 0.095 Uiso 1 1 calc R U . . .
H26C H 0.934887 0.863610 0.312080 0.095 Uiso 1 1 calc R U . . .
C27 C 0.9373(3) 0.8259(3) 0.4577(2) 0.0316(8) Uani 1 1 d . . . . .
H27A H 0.993115 0.891487 0.478030 0.038 Uiso 1 1 calc R U . . .
H27B H 0.908890 0.823002 0.508047 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0081(3) 0.7609(3) 0.4473(2) 0.0379(9) Uani 1 1 d . . . . .
C29 C 1.0837(4) 0.7834(4) 0.5433(3) 0.0568(13) Uani 1 1 d . . . . .
H29A H 1.130959 0.743963 0.540902 0.085 Uiso 1 1 calc R U . . .
H29B H 1.033686 0.769919 0.578499 0.085 Uiso 1 1 calc R U . . .
H29C H 1.134519 0.850573 0.571591 0.085 Uiso 1 1 calc R U . . .
C30 C 1.0926(4) 0.7834(4) 0.3963(3) 0.0590(13) Uani 1 1 d . . . . .
H30A H 1.141733 0.745678 0.397886 0.088 Uiso 1 1 calc R U . . .
H30B H 1.141392 0.851062 0.424788 0.088 Uiso 1 1 calc R U . . .
H30C H 1.048274 0.767608 0.333739 0.088 Uiso 1 1 calc R U . . .
C31 C 0.9319(3) 0.6560(3) 0.4038(3) 0.0434(10) Uani 1 1 d . . . . .
H31A H 0.981010 0.618054 0.403255 0.065 Uiso 1 1 calc R U . . .
H31B H 0.884872 0.640390 0.342053 0.065 Uiso 1 1 calc R U . . .
H31C H 0.880883 0.641801 0.438089 0.065 Uiso 1 1 calc R U . . .
C32 C -0.2978(3) 0.2134(3) 0.1661(2) 0.0312(8) Uani 1 1 d . . . . .
C33 C -0.3787(4) 0.2568(3) 0.1260(3) 0.0541(12) Uani 1 1 d . . . . .
H33A H -0.459446 0.216746 0.111997 0.081 Uiso 1 1 calc R U . . .
H33B H -0.366359 0.260771 0.070852 0.081 Uiso 1 1 calc R U . . .
H33C H -0.361934 0.320532 0.169375 0.081 Uiso 1 1 calc R U . . .
C34 C -0.3298(4) 0.2025(3) 0.2477(3) 0.0502(12) Uani 1 1 d . . . . .
H34A H -0.408050 0.154719 0.226852 0.075 Uiso 1 1 calc R U . . .
H34B H -0.327412 0.263511 0.287316 0.075 Uiso 1 1 calc R U . . .
H34C H -0.274167 0.182496 0.280617 0.075 Uiso 1 1 calc R U . . .
C35 C -0.3212(4) 0.1170(3) 0.0933(3) 0.0496(8) Uani 1 1 d . U . . .
H35A H -0.317608 0.128586 0.038543 0.060 Uiso 1 1 calc R U . . .
H35B H -0.402810 0.077089 0.080029 0.060 Uiso 1 1 calc R U . . .
C36 C -0.2488(5) 0.0540(3) 0.1034(3) 0.0568(8) Uani 1 1 d . U . . .
C37 C -0.2274(5) 0.0361(4) 0.1860(3) 0.0640(9) Uani 1 1 d . U . . .
H37A H -0.301548 0.009131 0.194029 0.096 Uiso 1 1 calc R U . . .
H37B H -0.179157 0.095847 0.237483 0.096 Uiso 1 1 calc R U . . .
H37C H -0.187333 -0.008776 0.181677 0.096 Uiso 1 1 calc R U . . .
C38 C -0.3070(5) -0.0378(3) 0.0204(3) 0.0631(14) Uani 1 1 d . . . . .
H38A H -0.380936 -0.074879 0.022629 0.095 Uiso 1 1 calc R U . . .
H38B H -0.256439 -0.074487 0.018324 0.095 Uiso 1 1 calc R U . . .
H38C H -0.321093 -0.023243 -0.033352 0.095 Uiso 1 1 calc R U . . .
C39 C -0.1250(5) 0.0980(4) 0.0984(5) 0.090(2) Uani 1 1 d . . . . .
H39A H -0.088804 0.050445 0.090119 0.134 Uiso 1 1 calc R U . . .
H39B H -0.076921 0.153223 0.154315 0.134 Uiso 1 1 calc R U . . .
H39C H -0.132062 0.117754 0.047695 0.134 Uiso 1 1 calc R U . . .
C40 C 0.1090(3) 0.4202(2) -0.0043(2) 0.0209(6) Uani 1 1 d . . . . .
C41 C 0.1903(3) 0.4510(2) -0.0442(2) 0.0240(7) Uani 1 1 d . . . . .
H41A H 0.271313 0.471336 -0.014718 0.029 Uiso 1 1 calc R U . . .
C42 C 0.1468(3) 0.4503(2) -0.1279(2) 0.0276(7) Uani 1 1 d . . . . .
H42A H 0.199420 0.470510 -0.156776 0.033 Uiso 1 1 calc R U . . .
C43 C 0.0263(3) 0.4205(2) -0.1728(2) 0.0265(7) Uani 1 1 d . . . . .
H43A H 0.000845 0.421621 -0.230658 0.032 Uiso 1 1 calc R U . . .
C44 C -0.0545(3) 0.3903(2) -0.1356(2) 0.0246(7) Uani 1 1 d . . . . .
H44A H -0.135214 0.370493 -0.165851 0.030 Uiso 1 1 calc R U . . .
C45 C -0.0111(3) 0.3901(2) -0.0490(2) 0.0213(7) Uani 1 1 d . . . . .
C46 C 0.2329(3) 0.3132(2) 0.2664(2) 0.0194(6) Uani 1 1 d . . . . .
C47 C 0.1931(3) 0.2110(2) 0.2547(2) 0.0228(7) Uani 1 1 d . . . . .
C48 C 0.1497(3) 0.1838(2) 0.3164(2) 0.0287(8) Uani 1 1 d . . . . .
H48A H 0.149141 0.230871 0.367802 0.034 Uiso 1 1 calc R U . . .
C49 C 0.1075(4) 0.0899(3) 0.3042(3) 0.0378(9) Uani 1 1 d . . . . .
H49A H 0.076835 0.072553 0.346410 0.045 Uiso 1 1 calc R U . . .
C50 C 0.1097(4) 0.0204(3) 0.2304(3) 0.0400(9) Uani 1 1 d . . . . .
C51 C 0.1534(4) 0.0456(3) 0.1685(3) 0.0410(10) Uani 1 1 d . . . . .
H51A H 0.155667 -0.001426 0.118002 0.049 Uiso 1 1 calc R U . . .
C52 C 0.1942(3) 0.1409(3) 0.1811(2) 0.0329(8) Uani 1 1 d . . . . .
H52A H 0.223407 0.158252 0.138250 0.039 Uiso 1 1 calc R U . . .
C53 C 0.0600(5) -0.1457(3) 0.1488(4) 0.0699(16) Uani 1 1 d . . . . .
H53A H 0.019190 -0.206612 0.150610 0.105 Uiso 1 1 calc R U . . .
H53B H 0.139026 -0.140416 0.150336 0.105 Uiso 1 1 calc R U . . .
H53C H 0.018581 -0.142024 0.093370 0.105 Uiso 1 1 calc R U . . .
C54 C 0.3362(3) 0.6683(2) 0.2883(2) 0.0226(7) Uani 1 1 d . . . . .
C55 C 0.3622(3) 0.7665(2) 0.2891(2) 0.0269(7) Uani 1 1 d . . . . .
C56 C 0.3635(4) 0.7820(3) 0.2109(3) 0.0383(9) Uani 1 1 d . . . . .
H56A H 0.349092 0.730190 0.157280 0.046 Uiso 1 1 calc R U . . .
C57 C 0.3853(4) 0.8716(3) 0.2108(3) 0.0506(11) Uani 1 1 d . . . . .
H57A H 0.386491 0.881086 0.157156 0.061 Uiso 1 1 calc R U . . .
C58 C 0.4054(4) 0.9476(3) 0.2878(3) 0.0497(11) Uani 1 1 d . . . . .
C59 C 0.4043(4) 0.9340(3) 0.3664(3) 0.0493(11) Uani 1 1 d . . . . .
H59A H 0.418153 0.985932 0.419788 0.059 Uiso 1 1 calc R U . . .
C60 C 0.3826(3) 0.8434(3) 0.3657(3) 0.0387(9) Uani 1 1 d . . . . .
H60A H 0.381649 0.834015 0.419351 0.046 Uiso 1 1 calc R U . . .
C61 C 0.4319(6) 1.1117(3) 0.3543(4) 0.0822(19) Uani 1 1 d . . . . .
H61A H 0.427464 1.163632 0.335507 0.123 Uiso 1 1 calc R U . . .
H61B H 0.506145 1.132990 0.401912 0.123 Uiso 1 1 calc R U . . .
H61C H 0.368145 1.092495 0.376802 0.123 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 O1 2.056(2) . ?
Co1 O2 2.064(2) . ?
Co1 N8 2.074(3) . ?
Co1 N7 2.093(2) . ?
Co1 O5 2.147(2) . ?
Co1 O3 2.158(2) . ?
Co2 O4 2.059(2) . ?
Co2 O6 2.065(2) . ?
Co2 O2 2.070(2) . ?
Co2 N1 2.084(3) . ?
Co2 O1 2.112(2) . ?
Co2 N4 2.126(2) . ?
O1 C1 1.310(3) . ?
O2 C13 1.309(4) . ?
O3 C46 1.259(4) . ?
O4 C46 1.273(4) . ?
O5 C54 1.267(4) . ?
O6 C54 1.270(4) . ?
O7 C50 1.361(5) . ?
O7 C53 1.421(5) . ?
O8 C58 1.370(5) . ?
O8 C61 1.426(6) . ?
N1 N2 1.343(3) . ?
N1 C18 1.347(4) . ?
N2 N3 1.335(4) . ?
N2 C2 1.435(4) . ?
N3 C23 1.349(4) . ?
N4 N5 1.353(4) . ?
N4 C40 1.356(4) . ?
N5 N6 1.330(3) . ?
N5 C14 1.440(4) . ?
N6 C45 1.344(4) . ?
N7 C7 1.284(4) . ?
N7 C8 1.485(4) . ?
N8 C11 1.285(4) . ?
N8 C10 1.471(4) . ?
C1 C2 1.416(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.386(5) . ?
C3 H3B 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C24 1.541(5) . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.470(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.517(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.453(4) . ?
C11 H11A 0.9500 . ?
C12 C17 1.404(4) . ?
C12 C13 1.419(4) . ?
C13 C14 1.417(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.392(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(5) . ?
C16 C32 1.542(4) . ?
C17 H17A 0.9500 . ?
C18 C23 1.402(5) . ?
C18 C19 1.408(5) . ?
C19 C20 1.358(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.425(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.357(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.419(5) . ?
C22 H22A 0.9500 . ?
C24 C26 1.528(6) . ?
C24 C25 1.547(6) . ?
C24 C27 1.551(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.543(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.521(6) . ?
C28 C29 1.540(5) . ?
C28 C30 1.545(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.530(6) . ?
C32 C35 1.536(5) . ?
C32 C34 1.544(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.556(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.467(7) . ?
C36 C38 1.517(6) . ?
C36 C39 1.571(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.407(4) . ?
C40 C45 1.411(4) . ?
C41 C42 1.370(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.417(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.421(4) . ?
C44 H44A 0.9500 . ?
C46 C47 1.501(4) . ?
C47 C52 1.387(5) . ?
C47 C48 1.391(4) . ?
C48 C49 1.375(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.385(5) . ?
C51 C52 1.393(5) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.502(4) . ?
C55 C60 1.382(5) . ?
C55 C56 1.395(5) . ?
C56 C57 1.378(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.379(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.389(6) . ?
C59 C60 1.388(5) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
O1 Co1 O2 95.57(8) . . ?
O1 Co1 N8 167.38(9) . . ?
O2 Co1 N8 86.06(9) . . ?
O1 Co1 N7 85.67(9) . . ?
O2 Co1 N7 169.20(9) . . ?
N8 Co1 N7 95.08(10) . . ?
O1 Co1 O5 86.02(8) . . ?
O2 Co1 O5 81.97(8) . . ?
N8 Co1 O5 106.59(9) . . ?
N7 Co1 O5 87.42(9) . . ?
O1 Co1 O3 82.29(8) . . ?
O2 Co1 O3 85.02(8) . . ?
N8 Co1 O3 85.39(9) . . ?
N7 Co1 O3 105.77(9) . . ?
O5 Co1 O3 161.57(8) . . ?
O1 Co1 Co2 48.37(5) . . ?
O2 Co1 Co2 47.20(6) . . ?
N8 Co1 Co2 131.79(7) . . ?
N7 Co1 Co2 133.10(7) . . ?
O5 Co1 Co2 81.39(6) . . ?
O3 Co1 Co2 80.20(6) . . ?
O4 Co2 O6 168.20(9) . . ?
O4 Co2 O2 87.08(8) . . ?
O6 Co2 O2 85.60(9) . . ?
O4 Co2 N1 92.80(9) . . ?
O6 Co2 N1 93.45(9) . . ?
O2 Co2 N1 173.63(9) . . ?
O4 Co2 O1 86.20(8) . . ?
O6 Co2 O1 85.05(8) . . ?
O2 Co2 O1 93.71(8) . . ?
N1 Co2 O1 79.93(9) . . ?
O4 Co2 N4 92.90(9) . . ?
O6 Co2 N4 95.40(9) . . ?
O2 Co2 N4 83.09(9) . . ?
N1 Co2 N4 103.28(10) . . ?
O1 Co2 N4 176.72(9) . . ?
O4 Co2 Co1 84.73(6) . . ?
O6 Co2 Co1 83.50(6) . . ?
O2 Co2 Co1 47.01(6) . . ?
N1 Co2 Co1 126.63(7) . . ?
O1 Co2 Co1 46.70(6) . . ?
N4 Co2 Co1 130.09(7) . . ?
C1 O1 Co1 123.29(18) . . ?
C1 O1 Co2 120.40(17) . . ?
Co1 O1 Co2 84.93(7) . . ?
C13 O2 Co1 125.48(18) . . ?
C13 O2 Co2 123.69(19) . . ?
Co1 O2 Co2 85.79(8) . . ?
C46 O3 Co1 124.75(19) . . ?
C46 O4 Co2 123.8(2) . . ?
C54 O5 Co1 123.6(2) . . ?
C54 O6 Co2 125.0(2) . . ?
C50 O7 C53 118.8(3) . . ?
C58 O8 C61 118.0(4) . . ?
N2 N1 C18 104.2(2) . . ?
N2 N1 Co2 124.83(19) . . ?
C18 N1 Co2 130.9(2) . . ?
N3 N2 N1 115.1(3) . . ?
N3 N2 C2 120.6(3) . . ?
N1 N2 C2 124.0(3) . . ?
N2 N3 C23 103.6(3) . . ?
N5 N4 C40 103.3(2) . . ?
N5 N4 Co2 123.76(19) . . ?
C40 N4 Co2 132.3(2) . . ?
N6 N5 N4 115.9(2) . . ?
N6 N5 C14 118.8(2) . . ?
N4 N5 C14 125.3(2) . . ?
N5 N6 C45 103.5(2) . . ?
C7 N7 C8 114.4(3) . . ?
C7 N7 Co1 120.9(2) . . ?
C8 N7 Co1 124.05(19) . . ?
C11 N8 C10 116.8(3) . . ?
C11 N8 Co1 122.6(2) . . ?
C10 N8 Co1 119.0(2) . . ?
O1 C1 C2 123.1(3) . . ?
O1 C1 C6 121.0(3) . . ?
C2 C1 C6 115.9(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 N2 117.8(3) . . ?
C1 C2 N2 119.8(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3B 119.1 . . ?
C2 C3 H3B 119.1 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C24 123.4(3) . . ?
C5 C4 C24 120.1(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 116.7(3) . . ?
C1 C6 C7 122.9(3) . . ?
N7 C7 C6 127.3(3) . . ?
N7 C7 H7A 116.3 . . ?
C6 C7 H7A 116.3 . . ?
N7 C8 C9 112.9(2) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 114.4(3) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N8 C10 C9 111.3(3) . . ?
N8 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N8 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N8 C11 C12 128.0(3) . . ?
N8 C11 H11A 116.0 . . ?
C12 C11 H11A 116.0 . . ?
C17 C12 C13 120.3(3) . . ?
C17 C12 C11 116.8(3) . . ?
C13 C12 C11 122.7(3) . . ?
O2 C13 C14 121.8(3) . . ?
O2 C13 C12 122.4(3) . . ?
C14 C13 C12 115.6(3) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 N5 116.3(3) . . ?
C13 C14 N5 121.0(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 116.7(3) . . ?
C17 C16 C32 124.1(3) . . ?
C15 C16 C32 119.1(3) . . ?
C16 C17 C12 123.3(3) . . ?
C16 C17 H17A 118.3 . . ?
C12 C17 H17A 118.3 . . ?
N1 C18 C23 107.9(3) . . ?
N1 C18 C19 129.9(3) . . ?
C23 C18 C19 122.2(3) . . ?
C20 C19 C18 116.6(3) . . ?
C20 C19 H19A 121.7 . . ?
C18 C19 H19A 121.7 . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 117.2(4) . . ?
C21 C22 H22A 121.4 . . ?
C23 C22 H22A 121.4 . . ?
N3 C23 C18 109.1(3) . . ?
N3 C23 C22 130.9(3) . . ?
C18 C23 C22 120.0(3) . . ?
C26 C24 C4 111.3(3) . . ?
C26 C24 C25 107.6(4) . . ?
C4 C24 C25 106.7(3) . . ?
C26 C24 C27 111.8(3) . . ?
C4 C24 C27 112.6(3) . . ?
C25 C24 C27 106.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.4(3) . . ?
C28 C27 H27A 106.5 . . ?
C24 C27 H27A 106.5 . . ?
C28 C27 H27B 106.5 . . ?
C24 C27 H27B 106.5 . . ?
H27A C27 H27B 106.5 . . ?
C31 C28 C29 108.7(4) . . ?
C31 C28 C27 112.8(3) . . ?
C29 C28 C27 105.8(3) . . ?
C31 C28 C30 110.0(3) . . ?
C29 C28 C30 106.4(3) . . ?
C27 C28 C30 112.8(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C35 107.5(3) . . ?
C33 C32 C16 107.0(3) . . ?
C35 C32 C16 112.4(3) . . ?
C33 C32 C34 105.9(3) . . ?
C35 C32 C34 111.8(3) . . ?
C16 C32 C34 111.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 124.0(4) . . ?
C32 C35 H35A 106.3 . . ?
C36 C35 H35A 106.3 . . ?
C32 C35 H35B 106.3 . . ?
C36 C35 H35B 106.3 . . ?
H35A C35 H35B 106.4 . . ?
C37 C36 C38 111.6(4) . . ?
C37 C36 C35 117.6(4) . . ?
C38 C36 C35 106.8(4) . . ?
C37 C36 C39 104.9(5) . . ?
C38 C36 C39 103.9(4) . . ?
C35 C36 C39 111.3(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 131.2(3) . . ?
N4 C40 C45 107.8(3) . . ?
C41 C40 C45 121.0(3) . . ?
C42 C41 C40 116.7(3) . . ?
C42 C41 H41A 121.7 . . ?
C40 C41 H41A 121.7 . . ?
C41 C42 C43 122.4(3) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 122.1(3) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 116.3(3) . . ?
C43 C44 H44A 121.8 . . ?
C45 C44 H44A 121.8 . . ?
N6 C45 C40 109.5(3) . . ?
N6 C45 C44 129.0(3) . . ?
C40 C45 C44 121.5(3) . . ?
O3 C46 O4 126.4(3) . . ?
O3 C46 C47 117.7(3) . . ?
O4 C46 C47 115.9(3) . . ?
C52 C47 C48 118.2(3) . . ?
C52 C47 C46 121.4(3) . . ?
C48 C47 C46 120.4(3) . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H49A 119.8 . . ?
C50 C49 H49A 119.8 . . ?
O7 C50 C51 124.6(4) . . ?
O7 C50 C49 115.6(3) . . ?
C51 C50 C49 119.8(3) . . ?
C50 C51 C52 119.2(3) . . ?
C50 C51 H51A 120.4 . . ?
C52 C51 H51A 120.4 . . ?
C47 C52 C51 121.5(3) . . ?
C47 C52 H52A 119.3 . . ?
C51 C52 H52A 119.3 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C54 O6 126.3(3) . . ?
O5 C54 C55 117.5(3) . . ?
O6 C54 C55 116.2(3) . . ?
C60 C55 C56 118.0(3) . . ?
C60 C55 C54 121.5(3) . . ?
C56 C55 C54 120.4(3) . . ?
C57 C56 C55 120.8(4) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
O8 C58 C57 115.7(4) . . ?
O8 C58 C59 124.5(4) . . ?
C57 C58 C59 119.9(4) . . ?
C60 C59 C58 119.0(4) . . ?
C60 C59 H59A 120.5 . . ?
C58 C59 H59A 120.5 . . ?
C55 C60 C59 121.8(4) . . ?
C55 C60 H60A 119.1 . . ?
C59 C60 H60A 119.1 . . ?
O8 C61 H61A 109.5 . . ?
O8 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O8 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_su36
_database_code_depnum_ccdc_archive 'CCDC 1915559'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H54 Co2 F10 N8 O6'
_chemical_formula_weight         1278.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7628(7)
_cell_length_b                   14.4760(7)
_cell_length_c                   17.2399(8)
_cell_angle_alpha                106.910(2)
_cell_angle_beta                 108.275(2)
_cell_angle_gamma                104.721(2)
_cell_volume                     2886.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      33.38

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.665
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            93421
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11329
_reflns_number_gt                9872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+4.0650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11329
_refine_ls_number_parameters     756
_refine_ls_number_restraints     1763
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.421
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42263(3) 0.64816(3) 0.11944(2) 0.01809(10) Uani 1 1 d . . . . .
Co2 Co 0.57033(3) 0.76207(3) 0.30217(2) 0.01659(10) Uani 1 1 d . . . . .
F1 F 0.6721(3) 0.4961(3) 0.3212(2) 0.0853(10) Uani 1 1 d . . . . .
F2 F 0.6705(5) 0.3221(3) 0.3473(3) 0.140(2) Uani 1 1 d . . . . .
F3 F 0.4817(4) 0.1647(3) 0.2913(3) 0.1172(12) Uani 1 1 d . U . . .
F4 F 0.2841(4) 0.1810(3) 0.2095(3) 0.1265(14) Uani 1 1 d . U . . .
F5 F 0.2820(3) 0.35308(19) 0.1780(2) 0.0761(9) Uani 1 1 d . . . . .
F6 F 0.74515(16) 1.04336(16) 0.27620(17) 0.0534(6) Uani 1 1 d . . . . .
F7 F 0.7995(2) 1.21279(19) 0.2435(2) 0.0814(10) Uani 1 1 d . . . . .
F8 F 0.6444(3) 1.24832(19) 0.1258(2) 0.0739(8) Uani 1 1 d . . . . .
F9 F 0.4321(2) 1.1085(2) 0.04010(18) 0.0615(7) Uani 1 1 d . . . . .
F10 F 0.37545(16) 0.93578(16) 0.06898(15) 0.0443(5) Uani 1 1 d . . . . .
O1 O 0.40091(15) 0.71368(14) 0.23355(12) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.59054(15) 0.69446(14) 0.18752(12) 0.0183(4) Uani 1 1 d . . . . .
O3 O 0.42448(17) 0.51739(14) 0.15704(12) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.53595(16) 0.61218(15) 0.30434(12) 0.0217(4) Uani 1 1 d . . . . .
O5 O 0.45938(16) 0.80129(14) 0.12203(13) 0.0215(4) Uani 1 1 d . . . . .
O6 O 0.57824(16) 0.89066(14) 0.26784(12) 0.0212(4) Uani 1 1 d . . . . .
N1 N 0.74215(19) 0.80577(18) 0.36090(15) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.80903(19) 0.82842(18) 0.32056(16) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.9163(2) 0.8577(2) 0.36958(17) 0.0271(5) Uani 1 1 d . . . . .
N4 N 0.53825(18) 0.81901(17) 0.41328(14) 0.0187(4) Uani 1 1 d . . . . .
N5 N 0.44335(19) 0.77177(18) 0.41735(15) 0.0202(5) Uani 1 1 d . . . . .
N6 N 0.4317(2) 0.82054(19) 0.49033(15) 0.0247(5) Uani 1 1 d . . . . .
N7 N 0.4467(2) 0.60476(18) 0.00266(15) 0.0220(5) Uani 1 1 d . . . . .
N8 N 0.2520(2) 0.57714(18) 0.05713(15) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.6641(2) 0.7459(2) 0.16622(18) 0.0193(5) Uani 1 1 d . U . . .
C2 C 0.7711(2) 0.8165(2) 0.22946(19) 0.0221(5) Uani 1 1 d . U . . .
C3 C 0.8473(3) 0.8736(2) 0.2068(2) 0.0271(6) Uani 1 1 d . U . . .
H3 H 0.917245 0.922770 0.252313 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8225(3) 0.8596(2) 0.1183(2) 0.0297(6) Uani 1 1 d D U . . .
C5 C 0.7201(3) 0.7857(2) 0.0545(2) 0.0277(6) Uani 1 1 d . U . . .
H5 H 0.703125 0.772021 -0.006501 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6403(2) 0.7303(2) 0.07578(19) 0.0230(5) Uani 1 1 d . U . . .
C7 C 0.5374(3) 0.6538(2) 0.00086(19) 0.0237(5) Uani 1 1 d . U . . .
H7 H 0.537349 0.638287 -0.056611 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3575(3) 0.5304(2) -0.08606(18) 0.0275(6) Uani 1 1 d . U . . .
H8A H 0.385437 0.480823 -0.116063 0.033 Uiso 1 1 calc R U . . .
H8B H 0.338012 0.569564 -0.123042 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2540(3) 0.4692(2) -0.08106(19) 0.0288(6) Uani 1 1 d . U . . .
H9A H 0.273570 0.429126 -0.045014 0.035 Uiso 1 1 calc R U . . .
H9B H 0.200243 0.418417 -0.142068 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1981(3) 0.5364(2) -0.04062(19) 0.0287(6) Uani 1 1 d . U . . .
H10A H 0.203574 0.595102 -0.059621 0.034 Uiso 1 1 calc R U . . .
H10B H 0.118738 0.493894 -0.062172 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1942(2) 0.5487(2) 0.09765(19) 0.0248(6) Uani 1 1 d . U . . .
H11 H 0.118369 0.505481 0.061469 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2320(2) 0.5754(2) 0.19319(19) 0.0224(5) Uani 1 1 d . U . . .
C13 C 0.3328(2) 0.6585(2) 0.25677(18) 0.0186(5) Uani 1 1 d . U . . .
C14 C 0.3541(2) 0.6794(2) 0.34722(18) 0.0199(5) Uani 1 1 d . U . . .
C15 C 0.2881(2) 0.6152(2) 0.3723(2) 0.0250(5) Uani 1 1 d . U . . .
H15 H 0.308273 0.630397 0.433928 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1931(2) 0.5292(2) 0.3092(2) 0.0265(6) Uani 1 1 d . U . . .
C17 C 0.1649(2) 0.5138(2) 0.2206(2) 0.0261(6) Uani 1 1 d . U . . .
H17 H 0.097219 0.459252 0.176459 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8126(2) 0.8199(2) 0.44225(19) 0.0235(5) Uani 1 1 d . U . . .
C19 C 0.7909(3) 0.8030(2) 0.5129(2) 0.0281(6) Uani 1 1 d . U . . .
H19 H 0.717704 0.778085 0.508566 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8811(3) 0.8246(3) 0.5878(2) 0.0326(7) Uani 1 1 d . U . . .
H20 H 0.870209 0.815184 0.637138 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9911(3) 0.8608(3) 0.5941(2) 0.0341(7) Uani 1 1 d . U . . .
H21 H 1.051076 0.874341 0.647475 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0127(2) 0.8764(2) 0.5265(2) 0.0321(7) Uani 1 1 d . U . . .
H22 H 1.086191 0.901102 0.531563 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9210(2) 0.8543(2) 0.4483(2) 0.0247(6) Uani 1 1 d . U . . .
C32 C 0.1240(3) 0.4567(2) 0.3384(2) 0.0313(6) Uani 1 1 d . U . . .
C33 C 0.0596(5) 0.3483(4) 0.2655(3) 0.0848(18) Uani 1 1 d . U . . .
H33A H 0.001829 0.350307 0.216043 0.127 Uiso 1 1 calc R U . . .
H33B H 0.025501 0.301647 0.289036 0.127 Uiso 1 1 calc R U . . .
H33C H 0.109680 0.322659 0.243974 0.127 Uiso 1 1 calc R U . . .
C34 C 0.1985(4) 0.4418(4) 0.4148(4) 0.0794(17) Uani 1 1 d . U . . .
H34A H 0.245207 0.408232 0.395405 0.119 Uiso 1 1 calc R U . . .
H34B H 0.153440 0.397662 0.434308 0.119 Uiso 1 1 calc R U . . .
H34C H 0.245397 0.509873 0.464528 0.119 Uiso 1 1 calc R U . . .
C37 C 0.0510(4) 0.6636(4) 0.3442(4) 0.0604(10) Uani 1 1 d . U . . .
H37A H -0.003742 0.693595 0.324874 0.091 Uiso 0.543(2) 1 calc R U P A 1
H37B H 0.115878 0.717324 0.397291 0.091 Uiso 0.543(2) 1 calc R U P A 1
H37C H 0.073422 0.637735 0.296110 0.091 Uiso 0.543(2) 1 calc R U P A 1
H37D H 0.127259 0.673337 0.352461 0.091 Uiso 0.457(2) 1 calc R U P A 2
H37E H 0.005754 0.647555 0.281768 0.091 Uiso 0.457(2) 1 calc R U P A 2
H37F H 0.050068 0.727705 0.383054 0.091 Uiso 0.457(2) 1 calc R U P A 2
C40 C 0.5923(2) 0.9070(2) 0.48994(18) 0.0227(5) Uani 1 1 d . U . . .
C41 C 0.6936(3) 0.9897(2) 0.5218(2) 0.0294(6) Uani 1 1 d . U . . .
H41 H 0.738579 0.990175 0.489795 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7241(3) 1.0698(2) 0.6016(2) 0.0372(7) Uani 1 1 d . U . . .
H42 H 0.792535 1.126981 0.625814 0.045 Uiso 1 1 calc R U . . .
C43 C 0.6566(3) 1.0702(2) 0.6496(2) 0.0376(7) Uani 1 1 d . U . . .
H43 H 0.681180 1.128024 0.704372 0.045 Uiso 1 1 calc R U . . .
C44 C 0.5581(3) 0.9907(2) 0.61986(19) 0.0324(7) Uani 1 1 d . U . . .
H44 H 0.513635 0.991535 0.652316 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5255(2) 0.9064(2) 0.53750(18) 0.0240(6) Uani 1 1 d . U . . .
C46 C 0.4792(2) 0.5293(2) 0.23486(19) 0.0230(5) Uani 1 1 d . U . . .
C47 C 0.4784(2) 0.42945(15) 0.24872(16) 0.0396(8) Uani 1 1 d G U . . .
C48 C 0.3788(2) 0.3473(2) 0.21893(18) 0.0595(10) Uani 1 1 d G U . . .
C49 C 0.3786(3) 0.25737(17) 0.2329(2) 0.0815(14) Uani 1 1 d G U . . .
C50 C 0.4779(3) 0.24963(18) 0.2766(2) 0.0771(13) Uani 1 1 d G U . . .
C51 C 0.5775(3) 0.3318(2) 0.30636(19) 0.0750(13) Uani 1 1 d G U . . .
C52 C 0.5778(2) 0.42171(19) 0.29243(18) 0.0601(10) Uani 1 1 d G U . . .
C53 C 0.5279(2) 0.8816(2) 0.18938(18) 0.0195(5) Uani 1 1 d . U . . .
C54 C 0.5581(2) 0.9816(2) 0.1743(2) 0.0238(5) Uani 1 1 d . U . . .
C55 C 0.4813(3) 1.0016(2) 0.1137(2) 0.0299(6) Uani 1 1 d . U . . .
C56 C 0.5095(3) 1.0909(3) 0.0979(3) 0.0386(7) Uani 1 1 d . U . . .
C57 C 0.6164(3) 1.1618(3) 0.1407(3) 0.0428(8) Uani 1 1 d . U . . .
C58 C 0.6947(3) 1.1441(3) 0.2008(3) 0.0451(8) Uani 1 1 d . U . . .
C59 C 0.6647(3) 1.0559(2) 0.2172(2) 0.0347(7) Uani 1 1 d . U . . .
C28 C 1.0410(3) 0.8208(3) 0.0893(3) 0.0431(8) Uani 1 1 d . U . . .
C29 C 1.0089(7) 0.7416(5) -0.0017(4) 0.110(2) Uani 1 1 d . U . . .
H29A H 1.055777 0.700718 0.002221 0.165 Uiso 1 1 calc R U . . .
H29B H 1.018652 0.777096 -0.040830 0.165 Uiso 1 1 calc R U . . .
H29C H 0.931250 0.694953 -0.026239 0.165 Uiso 1 1 calc R U . . .
C30 C 1.0171(3) 0.7649(3) 0.1474(3) 0.0518(9) Uani 1 1 d . U . . .
H30A H 0.937609 0.723648 0.121890 0.078 Uiso 1 1 calc R U . . .
H30B H 1.040389 0.816400 0.207790 0.078 Uiso 1 1 calc R U . . .
H30C H 1.057911 0.718564 0.149953 0.078 Uiso 1 1 calc R U . . .
C31 C 1.1639(4) 0.8831(5) 0.1272(3) 0.0712(14) Uani 1 1 d . U . . .
H31A H 1.203766 0.835937 0.128602 0.107 Uiso 1 1 calc R U . . .
H31B H 1.188758 0.934553 0.187989 0.107 Uiso 1 1 calc R U . . .
H31C H 1.178717 0.919242 0.089656 0.107 Uiso 1 1 calc R U . . .
C24 C 0.8976(6) 0.9243(6) 0.0881(5) 0.0321(4) Uani 0.543(2) 1 d D U P A 1
C25 C 0.8482(5) 0.8935(5) -0.0153(4) 0.0321(4) Uani 0.543(2) 1 d D U P A 1
H25A H 0.834346 0.819870 -0.046411 0.048 Uiso 0.543(2) 1 calc R U P A 1
H25B H 0.900938 0.936974 -0.029920 0.048 Uiso 0.543(2) 1 calc R U P A 1
H25C H 0.778642 0.904482 -0.034108 0.048 Uiso 0.543(2) 1 calc R U P A 1
C26 C 0.9053(5) 1.0345(4) 0.1300(4) 0.0321(4) Uani 0.543(2) 1 d D U P A 1
H26A H 0.834206 1.033168 0.131231 0.048 Uiso 0.543(2) 1 calc R U P A 1
H26B H 0.923281 1.073166 0.094929 0.048 Uiso 0.543(2) 1 calc R U P A 1
H26C H 0.963272 1.068863 0.191103 0.048 Uiso 0.543(2) 1 calc R U P A 1
C27 C 1.0130(5) 0.9223(5) 0.1208(4) 0.0321(4) Uani 0.543(2) 1 d D U P A 1
H27A H 1.041814 0.948836 0.186693 0.038 Uiso 0.543(2) 1 calc R U P A 1
H27B H 1.058747 0.975245 0.107690 0.038 Uiso 0.543(2) 1 calc R U P A 1
C24A C 0.9122(7) 0.9300(7) 0.1009(6) 0.0321(4) Uani 0.457(2) 1 d D U P A 2
C25A C 0.8526(6) 0.9828(5) 0.0474(5) 0.0321(4) Uani 0.457(2) 1 d D U P A 2
H25D H 0.791801 0.929328 -0.008545 0.048 Uiso 0.457(2) 1 calc R U P A 2
H25E H 0.905059 1.028480 0.034043 0.048 Uiso 0.457(2) 1 calc R U P A 2
H25F H 0.823109 1.024328 0.082543 0.048 Uiso 0.457(2) 1 calc R U P A 2
C26A C 1.0107(6) 1.0220(5) 0.1850(4) 0.0321(4) Uani 0.457(2) 1 d D U P A 2
H26D H 0.982031 1.066394 0.218595 0.048 Uiso 0.457(2) 1 calc R U P A 2
H26E H 1.059536 1.063360 0.166191 0.048 Uiso 0.457(2) 1 calc R U P A 2
H26F H 1.052392 0.993909 0.222967 0.048 Uiso 0.457(2) 1 calc R U P A 2
C27A C 0.9544(6) 0.8636(5) 0.0432(5) 0.0321(4) Uani 0.457(2) 1 d D U P A 2
H27C H 0.988200 0.905619 0.015440 0.038 Uiso 0.457(2) 1 calc R U P A 2
H27D H 0.889415 0.802931 -0.005762 0.038 Uiso 0.457(2) 1 calc R U P A 2
C35 C 0.0738(5) 0.5172(5) 0.3977(5) 0.0377(4) Uani 0.543(2) 1 d D U P A 1
H35A H 0.030255 0.465849 0.413530 0.045 Uiso 0.543(2) 1 calc R U P A 1
H35B H 0.137171 0.569139 0.454097 0.045 Uiso 0.543(2) 1 calc R U P A 1
C36 C 0.0011(9) 0.5748(10) 0.3661(8) 0.0377(4) Uani 0.543(2) 1 d D U P A 1
C38 C -0.0984(5) 0.5047(5) 0.2753(4) 0.0377(4) Uani 0.543(2) 1 d D U P A 1
H38A H -0.149746 0.540145 0.263262 0.057 Uiso 0.543(2) 1 calc R U P A 1
H38B H -0.136413 0.438572 0.276851 0.057 Uiso 0.543(2) 1 calc R U P A 1
H38C H -0.072195 0.490813 0.227976 0.057 Uiso 0.543(2) 1 calc R U P A 1
C39 C -0.0470(5) 0.6036(5) 0.4356(4) 0.0377(4) Uani 0.543(2) 1 d D U P A 1
H39A H 0.013630 0.648199 0.494628 0.057 Uiso 0.543(2) 1 calc R U P A 1
H39B H -0.090576 0.539796 0.437338 0.057 Uiso 0.543(2) 1 calc R U P A 1
H39C H -0.094553 0.641160 0.418793 0.057 Uiso 0.543(2) 1 calc R U P A 1
C35A C 0.0112(6) 0.4703(6) 0.3251(5) 0.0377(4) Uani 0.457(2) 1 d D U P A 2
H35C H -0.032998 0.443321 0.259951 0.045 Uiso 0.457(2) 1 calc R U P A 2
H35D H -0.027922 0.423065 0.346607 0.045 Uiso 0.457(2) 1 calc R U P A 2
C36A C 0.0059(10) 0.5768(12) 0.3671(9) 0.0377(4) Uani 0.457(2) 1 d D U P A 2
C38A C -0.1128(6) 0.5574(6) 0.3556(5) 0.0377(4) Uani 0.457(2) 1 d D U P A 2
H38D H -0.122987 0.623882 0.370689 0.057 Uiso 0.457(2) 1 calc R U P A 2
H38E H -0.128047 0.524880 0.395324 0.057 Uiso 0.457(2) 1 calc R U P A 2
H38F H -0.163681 0.510824 0.293575 0.057 Uiso 0.457(2) 1 calc R U P A 2
C39A C 0.0826(6) 0.6331(6) 0.4667(5) 0.0377(4) Uani 0.457(2) 1 d D U P A 2
H39D H 0.159736 0.650713 0.474803 0.057 Uiso 0.457(2) 1 calc R U P A 2
H39E H 0.066084 0.587489 0.497059 0.057 Uiso 0.457(2) 1 calc R U P A 2
H39F H 0.071115 0.697247 0.492218 0.057 Uiso 0.457(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0545(19) . ?
Co1 N8 2.068(2) . ?
Co1 O1 2.0705(18) . ?
Co1 N7 2.085(2) . ?
Co1 O5 2.1284(19) . ?
Co1 O3 2.1754(19) . ?
Co2 O1 2.0700(18) . ?
Co2 O2 2.0735(18) . ?
Co2 N4 2.083(2) . ?
Co2 N1 2.094(2) . ?
Co2 O6 2.0989(19) . ?
Co2 O4 2.1143(19) . ?
F1 C52 1.291(4) . ?
F2 C51 1.318(5) . ?
F3 C50 1.336(3) . ?
F4 C49 1.325(5) . ?
F5 C48 1.335(4) . ?
F6 C59 1.340(4) . ?
F7 C58 1.339(4) . ?
F8 C57 1.337(4) . ?
F9 C56 1.346(4) . ?
F10 C55 1.337(4) . ?
O1 C13 1.310(3) . ?
O2 C1 1.313(3) . ?
O3 C46 1.250(3) . ?
O4 C46 1.259(3) . ?
O5 C53 1.249(3) . ?
O6 C53 1.261(3) . ?
N1 C18 1.352(4) . ?
N1 N2 1.349(3) . ?
N2 N3 1.329(3) . ?
N2 C2 1.432(4) . ?
N3 C23 1.354(4) . ?
N4 N5 1.345(3) . ?
N4 C40 1.358(3) . ?
N5 N6 1.332(3) . ?
N5 C14 1.433(3) . ?
N6 C45 1.346(4) . ?
N7 C7 1.284(4) . ?
N7 C8 1.483(4) . ?
N8 C11 1.280(4) . ?
N8 C10 1.467(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.385(5) . ?
C4 C24 1.532(8) . ?
C4 C24A 1.557(9) . ?
C5 C6 1.399(4) . ?
C6 C7 1.458(4) . ?
C8 C9 1.516(4) . ?
C9 C10 1.532(4) . ?
C11 C12 1.457(4) . ?
C12 C17 1.404(4) . ?
C12 C13 1.416(4) . ?
C13 C14 1.415(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.385(4) . ?
C16 C32 1.536(4) . ?
C18 C23 1.407(4) . ?
C18 C19 1.412(4) . ?
C19 C20 1.367(4) . ?
C20 C21 1.428(5) . ?
C21 C22 1.354(5) . ?
C22 C23 1.411(4) . ?
C32 C34 1.504(5) . ?
C32 C33 1.508(6) . ?
C32 C35A 1.568(8) . ?
C32 C35 1.588(7) . ?
C37 C36A 1.471(19) . ?
C37 C36 1.504(16) . ?
C40 C41 1.403(4) . ?
C40 C45 1.411(4) . ?
C41 C42 1.370(4) . ?
C42 C43 1.425(5) . ?
C43 C44 1.361(5) . ?
C44 C45 1.422(4) . ?
C46 C47 1.530(3) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C54 1.523(4) . ?
C54 C59 1.382(4) . ?
C54 C55 1.389(4) . ?
C55 C56 1.383(4) . ?
C56 C57 1.369(5) . ?
C57 C58 1.377(6) . ?
C58 C59 1.377(5) . ?
C28 C29 1.495(7) . ?
C28 C31 1.513(5) . ?
C28 C30 1.519(5) . ?
C28 C27A 1.583(8) . ?
C28 C27 1.599(7) . ?
C24 C26 1.508(9) . ?
C24 C27 1.521(9) . ?
C24 C25 1.568(8) . ?
C24A C26A 1.562(10) . ?
C24A C25A 1.537(10) . ?
C24A C27A 1.529(11) . ?
C35 C36 1.530(12) . ?
C36 C39 1.548(11) . ?
C36 C38 1.543(11) . ?
C35A C36A 1.533(13) . ?
C36A C38A 1.523(12) . ?
C36A C39A 1.530(13) . ?

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
O2 Co1 N8 169.02(8) . . ?
O2 Co1 O1 93.70(7) . . ?
N8 Co1 O1 85.51(8) . . ?
O2 Co1 N7 86.81(8) . . ?
N8 Co1 N7 95.71(9) . . ?
O1 Co1 N7 170.86(8) . . ?
O2 Co1 O5 85.61(7) . . ?
N8 Co1 O5 105.15(8) . . ?
O1 Co1 O5 83.52(7) . . ?
N7 Co1 O5 87.42(8) . . ?
O2 Co1 O3 81.00(7) . . ?
N8 Co1 O3 88.02(8) . . ?
O1 Co1 O3 86.54(7) . . ?
N7 Co1 O3 102.55(8) . . ?
O5 Co1 O3 162.76(8) . . ?
O2 Co1 Co2 46.92(5) . . ?
N8 Co1 Co2 131.40(7) . . ?
O1 Co1 Co2 46.79(5) . . ?
N7 Co1 Co2 132.89(7) . . ?
O5 Co1 Co2 81.55(5) . . ?
O3 Co1 Co2 81.37(5) . . ?
O1 Co2 O2 93.16(7) . . ?
O1 Co2 N4 83.26(8) . . ?
O2 Co2 N4 175.25(8) . . ?
O1 Co2 N1 175.07(8) . . ?
O2 Co2 N1 81.92(8) . . ?
N4 Co2 N1 101.67(9) . . ?
O1 Co2 O6 84.82(7) . . ?
O2 Co2 O6 86.12(7) . . ?
N4 Co2 O6 96.62(8) . . ?
N1 Co2 O6 94.38(8) . . ?
O1 Co2 O4 85.78(7) . . ?
O2 Co2 O4 84.49(7) . . ?
N4 Co2 O4 92.12(8) . . ?
N1 Co2 O4 94.13(8) . . ?
O6 Co2 O4 166.32(8) . . ?
O1 Co2 Co1 46.81(5) . . ?
O2 Co2 Co1 46.36(5) . . ?
N4 Co2 Co1 130.01(6) . . ?
N1 Co2 Co1 128.27(7) . . ?
O6 Co2 Co1 82.92(5) . . ?
O4 Co2 Co1 83.40(5) . . ?
C13 O1 Co2 120.63(16) . . ?
C13 O1 Co1 121.99(16) . . ?
Co2 O1 Co1 86.40(7) . . ?
C1 O2 Co1 124.00(17) . . ?
C1 O2 Co2 122.45(16) . . ?
Co1 O2 Co2 86.73(7) . . ?
C46 O3 Co1 122.63(17) . . ?
C46 O4 Co2 122.79(17) . . ?
C53 O5 Co1 123.40(17) . . ?
C53 O6 Co2 122.94(17) . . ?
C18 N1 N2 103.7(2) . . ?
C18 N1 Co2 132.08(19) . . ?
N2 N1 Co2 124.26(18) . . ?
N3 N2 N1 115.5(2) . . ?
N3 N2 C2 119.9(2) . . ?
N1 N2 C2 124.5(2) . . ?
N2 N3 C23 103.9(2) . . ?
N5 N4 C40 103.8(2) . . ?
N5 N4 Co2 122.42(16) . . ?
C40 N4 Co2 133.54(19) . . ?
N6 N5 N4 115.7(2) . . ?
N6 N5 C14 119.5(2) . . ?
N4 N5 C14 124.6(2) . . ?
N5 N6 C45 103.6(2) . . ?
C7 N7 C8 114.7(2) . . ?
C7 N7 Co1 120.79(19) . . ?
C8 N7 Co1 123.71(19) . . ?
C11 N8 C10 118.0(2) . . ?
C11 N8 Co1 122.3(2) . . ?
C10 N8 Co1 118.18(19) . . ?
O2 C1 C2 123.0(2) . . ?
O2 C1 C6 121.0(3) . . ?
C2 C1 C6 115.9(2) . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 N2 116.5(3) . . ?
C1 C2 N2 120.8(2) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C24 118.3(4) . . ?
C3 C4 C24 124.6(4) . . ?
C5 C4 C24A 126.2(4) . . ?
C3 C4 C24A 116.7(4) . . ?
C4 C5 C6 123.1(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 116.4(3) . . ?
C1 C6 C7 123.4(2) . . ?
N7 C7 C6 128.3(2) . . ?
N7 C8 C9 113.3(2) . . ?
C8 C9 C10 114.4(2) . . ?
N8 C10 C9 109.7(2) . . ?
N8 C11 C12 127.1(3) . . ?
C17 C12 C13 120.5(3) . . ?
C17 C12 C11 117.2(3) . . ?
C13 C12 C11 122.3(2) . . ?
O1 C13 C12 122.3(2) . . ?
O1 C13 C14 122.2(2) . . ?
C12 C13 C14 115.5(2) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 N5 116.9(2) . . ?
C13 C14 N5 120.6(2) . . ?
C14 C15 C16 121.5(3) . . ?
C17 C16 C15 116.7(3) . . ?
C17 C16 C32 122.8(3) . . ?
C15 C16 C32 120.5(3) . . ?
C12 C17 C16 122.9(3) . . ?
N1 C18 C23 108.2(2) . . ?
N1 C18 C19 130.2(3) . . ?
C23 C18 C19 121.6(3) . . ?
C20 C19 C18 116.2(3) . . ?
C19 C20 C21 122.1(3) . . ?
C22 C21 C20 122.1(3) . . ?
C21 C22 C23 117.0(3) . . ?
N3 C23 C18 108.7(3) . . ?
N3 C23 C22 130.3(3) . . ?
C18 C23 C22 121.0(3) . . ?
C34 C32 C33 104.7(4) . . ?
C34 C32 C16 110.3(3) . . ?
C33 C32 C16 111.6(3) . . ?
C34 C32 C35A 127.8(4) . . ?
C33 C32 C35A 88.2(4) . . ?
C16 C32 C35A 111.1(4) . . ?
C34 C32 C35 93.1(4) . . ?
C33 C32 C35 123.6(4) . . ?
C16 C32 C35 111.1(3) . . ?
N4 C40 C41 130.7(3) . . ?
N4 C40 C45 107.5(2) . . ?
C41 C40 C45 121.8(3) . . ?
C42 C41 C40 116.4(3) . . ?
C41 C42 C43 122.1(3) . . ?
C44 C43 C42 122.4(3) . . ?
C43 C44 C45 116.3(3) . . ?
N6 C45 C40 109.4(2) . . ?
N6 C45 C44 129.5(3) . . ?
C40 C45 C44 121.0(3) . . ?
O4 C46 O3 129.4(3) . . ?
O4 C46 C47 114.6(2) . . ?
O3 C46 C47 116.1(2) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 120.30(19) . . ?
C52 C47 C46 119.69(19) . . ?
F5 C48 C49 118.6(2) . . ?
F5 C48 C47 121.4(2) . . ?
C49 C48 C47 120.0 . . ?
F4 C49 C48 120.6(3) . . ?
F4 C49 C50 119.3(3) . . ?
C48 C49 C50 120.0 . . ?
F3 C50 C51 117.9(3) . . ?
F3 C50 C49 122.1(3) . . ?
C51 C50 C49 120.0 . . ?
F2 C51 C52 121.3(3) . . ?
F2 C51 C50 118.7(3) . . ?
C52 C51 C50 120.0 . . ?
F1 C52 C51 117.9(2) . . ?
F1 C52 C47 122.1(2) . . ?
C51 C52 C47 120.0 . . ?
O5 C53 O6 128.8(2) . . ?
O5 C53 C54 115.8(2) . . ?
O6 C53 C54 115.4(2) . . ?
C59 C54 C55 116.0(3) . . ?
C59 C54 C53 121.9(3) . . ?
C55 C54 C53 122.1(3) . . ?
F10 C55 C56 116.7(3) . . ?
F10 C55 C54 121.2(3) . . ?
C56 C55 C54 122.1(3) . . ?
F9 C56 C57 119.6(3) . . ?
F9 C56 C55 120.3(3) . . ?
C57 C56 C55 120.1(3) . . ?
F8 C57 C56 120.6(3) . . ?
F8 C57 C58 120.2(3) . . ?
C56 C57 C58 119.2(3) . . ?
F7 C58 C57 120.0(3) . . ?
F7 C58 C59 120.1(3) . . ?
C57 C58 C59 119.9(3) . . ?
F6 C59 C58 116.7(3) . . ?
F6 C59 C54 120.6(3) . . ?
C58 C59 C54 122.7(3) . . ?
C29 C28 C31 107.0(5) . . ?
C29 C28 C30 109.1(4) . . ?
C31 C28 C30 109.9(4) . . ?
C29 C28 C27A 87.4(4) . . ?
C31 C28 C27A 120.4(4) . . ?
C30 C28 C27A 119.3(4) . . ?
C29 C28 C27 131.3(4) . . ?
C31 C28 C27 93.5(4) . . ?
C30 C28 C27 104.3(3) . . ?
C26 C24 C4 105.3(5) . . ?
C26 C24 C27 109.0(6) . . ?
C4 C24 C27 111.9(5) . . ?
C26 C24 C25 106.0(6) . . ?
C4 C24 C25 113.9(5) . . ?
C27 C24 C25 110.4(6) . . ?
C24 C27 C28 124.6(5) . . ?
C26A C24A C25A 104.9(7) . . ?
C26A C24A C27A 110.9(6) . . ?
C25A C24A C27A 108.1(6) . . ?
C26A C24A C4 116.4(6) . . ?
C25A C24A C4 105.4(6) . . ?
C27A C24A C4 110.6(6) . . ?
C24A C27A C28 118.3(6) . . ?
C36 C35 C32 123.1(6) . . ?
C37 C36 C35 117.6(8) . . ?
C37 C36 C39 114.5(8) . . ?
C35 C36 C39 105.7(9) . . ?
C37 C36 C38 99.4(8) . . ?
C35 C36 C38 112.5(8) . . ?
C39 C36 C38 106.7(8) . . ?
C36A C35A C32 121.9(7) . . ?
C37 C36A C38A 112.2(9) . . ?
C37 C36A C35A 120.7(10) . . ?
C38A C36A C35A 107.2(10) . . ?
C37 C36A C39A 95.2(9) . . ?
C38A C36A C39A 108.6(9) . . ?
C35A C36A C39A 112.1(10) . . ?

_refine_diff_density_max         1.652
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.089



