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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1945277'
loop_
_audit_author_name
_audit_author_address
'Xiao-Quan Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H94 Br2 Cl2 Co2 F0 N10 O12 P0'
_chemical_formula_weight         1760.25

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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                   16.539(3)
_cell_length_b                   16.867(5)
_cell_length_c                   17.917(4)
_cell_angle_alpha                75.33(2)
_cell_angle_beta                 65.839(18)
_cell_angle_gamma                71.128(19)
_cell_volume                     4272.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12692
_cell_measurement_theta_min      2.3718
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    1.449
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6 was used for absorption correction.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            50082
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19418
_reflns_number_gt                12551
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0827P)²+4.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19418
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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 0.66194(3) 0.26794(3) -0.04446(3) 0.03849(13) Uani 1 1 d . . . . .
Co2 Co 0.23632(3) 0.35918(3) 0.52770(3) 0.04112(14) Uani 1 1 d . . . . .
Br1 Br 0.66989(3) 0.58497(3) -0.13634(4) 0.07382(18) Uani 1 1 d . . . . .
Br2 Br 0.09456(3) 0.48802(3) 0.29719(3) 0.06161(15) Uani 1 1 d . . . . .
O1 O 0.52937(18) 0.33096(15) 0.02784(17) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.65585(18) 0.39765(16) -0.08574(17) 0.0461(7) Uani 1 1 d . . . . .
O3 O 0.17669(17) 0.41904(18) 0.43685(17) 0.0473(7) Uani 1 1 d . . . . .
O4 O 0.09967(17) 0.41637(18) 0.59492(16) 0.0456(7) Uani 1 1 d . . . . .
O5 O 0.1713(6) 0.1007(6) 1.1390(5) 0.227(5) Uani 1 1 d . . . . .
O6 O 0.0283(5) 0.1162(4) 1.1491(4) 0.166(3) Uani 1 1 d . . . . .
O7 O 0.0912(5) 0.0011(4) 1.2189(3) 0.168(3) Uani 1 1 d . U . . .
O8 O 0.1441(3) 0.0126(3) 1.0793(2) 0.0948(13) Uani 1 1 d . . . . .
O9 O 0.4129(5) 0.7049(5) 1.4762(7) 0.251(5) Uani 1 1 d . U . . .
O10 O 0.3236(4) 0.8292(6) 1.4912(6) 0.220(4) Uani 1 1 d . U . . .
O11 O 0.3884(6) 0.7988(6) 1.3705(4) 0.205(4) Uani 1 1 d . U . . .
O12 O 0.4787(3) 0.8172(3) 1.4304(3) 0.1141(16) Uani 1 1 d . . . . .
N1 N 0.7463(2) 0.2480(2) -0.1801(2) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.7978(2) 0.2522(2) -0.0431(2) 0.0425(7) Uani 1 1 d . . . . .
N3 N 0.6571(2) 0.1755(2) 0.0764(2) 0.0435(8) Uani 1 1 d . . . . .
N4 N 0.5992(2) 0.1804(2) -0.0590(2) 0.0454(8) Uani 1 1 d . . . . .
N5 N 0.3639(2) 0.4045(2) 0.4352(2) 0.0458(8) Uani 1 1 d . . . . .
N6 N 0.2748(2) 0.4057(2) 0.6094(2) 0.0468(8) Uani 1 1 d . . . . .
N7 N 0.2228(2) 0.2493(2) 0.6334(2) 0.0448(8) Uani 1 1 d . . . . .
N8 N 0.3023(2) 0.2507(2) 0.4589(2) 0.0464(8) Uani 1 1 d . . . . .
Cl1 Cl 0.40365(9) 0.78690(10) 1.44065(9) 0.0747(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11076(12) 0.05736(9) 1.14710(9) 0.0809(4) Uani 1 1 d . . . . .
C1 C 0.8404(3) 0.2072(3) -0.1784(3) 0.0468(10) Uani 1 1 d . . . . .
H1A H 0.8846 0.2076 -0.2345 0.056 Uiso 1 1 calc R U . . .
H1B H 0.8443 0.1488 -0.1526 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8625(3) 0.2544(3) -0.1307(3) 0.0478(10) Uani 1 1 d . . . . .
H2A H 0.9246 0.2289 -0.1319 0.057 Uiso 1 1 calc R U . . .
H2B H 0.8587 0.3127 -0.1567 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8232(3) 0.1677(3) 0.0032(3) 0.0489(10) Uani 1 1 d . . . . .
H3A H 0.8794 0.1617 0.0115 0.059 Uiso 1 1 calc R U . . .
H3B H 0.8339 0.1241 -0.0286 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7476(3) 0.1566(3) 0.0860(3) 0.0529(11) Uani 1 1 d . . . . .
H4A H 0.7619 0.0990 0.1128 0.063 Uiso 1 1 calc R U . . .
H4B H 0.7438 0.1942 0.1210 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6448(3) 0.0995(3) 0.0593(3) 0.0516(10) Uani 1 1 d . . . . .
H5A H 0.6273 0.0614 0.1105 0.062 Uiso 1 1 calc R U . . .
H5B H 0.7024 0.0701 0.0220 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5728(3) 0.1229(3) 0.0215(3) 0.0535(11) Uani 1 1 d . . . . .
H6A H 0.5148 0.1512 0.0593 0.064 Uiso 1 1 calc R U . . .
H6B H 0.5652 0.0721 0.0121 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6693(3) 0.1306(3) -0.1252(3) 0.0499(10) Uani 1 1 d . . . . .
H7A H 0.6410 0.0972 -0.1394 0.060 Uiso 1 1 calc R U . . .
H7B H 0.7163 0.0920 -0.1052 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7120(3) 0.1872(3) -0.2006(3) 0.0513(10) Uani 1 1 d . . . . .
H8A H 0.6673 0.2187 -0.2262 0.062 Uiso 1 1 calc R U . . .
H8B H 0.7626 0.1530 -0.2400 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7453(3) 0.3266(3) -0.2421(2) 0.0459(9) Uani 1 1 d . . . . .
H9A H 0.7666 0.3655 -0.2272 0.055 Uiso 1 1 calc R U . . .
H9B H 0.6825 0.3534 -0.2383 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8028(3) 0.3135(3) -0.3311(3) 0.0516(10) Uani 1 1 d . . . . .
C11 C 0.8938(3) 0.3194(3) -0.3651(3) 0.0629(12) Uani 1 1 d . . . . .
H11A H 0.9186 0.3316 -0.3324 0.075 Uiso 1 1 calc R U . . .
C12 C 0.9471(4) 0.3078(4) -0.4452(4) 0.0830(18) Uani 1 1 d . . . . .
H12A H 1.0077 0.3110 -0.4662 0.100 Uiso 1 1 calc R U . . .
C13 C 0.9100(6) 0.2911(4) -0.4955(4) 0.097(2) Uani 1 1 d . . . . .
H13A H 0.9458 0.2839 -0.5502 0.116 Uiso 1 1 calc R U . . .
C14 C 0.8209(5) 0.2854(4) -0.4640(4) 0.0882(19) Uani 1 1 d . . . . .
H14A H 0.7959 0.2745 -0.4972 0.106 Uiso 1 1 calc R U . . .
C15 C 0.7678(4) 0.2961(3) -0.3816(3) 0.0650(13) Uani 1 1 d . . . . .
H15A H 0.7077 0.2915 -0.3603 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7961(3) 0.3229(3) -0.0051(3) 0.0521(10) Uani 1 1 d . . . . .
H16A H 0.7610 0.3137 0.0535 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7626 0.3751 -0.0281 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8860(3) 0.3369(3) -0.0142(3) 0.0515(10) Uani 1 1 d . . . . .
C18 C 0.9131(4) 0.4076(4) -0.0671(4) 0.0804(16) Uani 1 1 d . . . . .
H18A H 0.8784 0.4418 -0.0986 0.097 Uiso 1 1 calc R U . . .
C19 C 0.9903(6) 0.4275(5) -0.0734(5) 0.111(2) Uani 1 1 d . . . . .
H19A H 1.0065 0.4755 -0.1082 0.133 Uiso 1 1 calc R U . . .
C20 C 1.0423(5) 0.3783(6) -0.0298(6) 0.115(3) Uani 1 1 d . . . . .
H20A H 1.0944 0.3922 -0.0347 0.139 Uiso 1 1 calc R U . . .
C21 C 1.0184(5) 0.3068(5) 0.0225(5) 0.096(2) Uani 1 1 d . . . . .
H21A H 1.0554 0.2719 0.0517 0.115 Uiso 1 1 calc R U . . .
C22 C 0.9392(4) 0.2874(3) 0.0313(3) 0.0680(14) Uani 1 1 d . . . . .
H22A H 0.9220 0.2406 0.0681 0.082 Uiso 1 1 calc R U . . .
C23 C 0.5822(3) 0.2073(3) 0.1541(2) 0.0496(10) Uani 1 1 d . . . . .
H23A H 0.5236 0.2148 0.1498 0.060 Uiso 1 1 calc R U . . .
H23B H 0.5866 0.2626 0.1565 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5834(3) 0.1511(3) 0.2347(3) 0.0479(10) Uani 1 1 d . . . . .
C25 C 0.5420(4) 0.0846(3) 0.2650(3) 0.0637(13) Uani 1 1 d . . . . .
H25A H 0.5148 0.0721 0.2346 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5407(4) 0.0357(3) 0.3414(4) 0.0826(18) Uani 1 1 d . . . . .
H26A H 0.5129 -0.0091 0.3615 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5807(5) 0.0543(4) 0.3865(4) 0.091(2) Uani 1 1 d . . . . .
H27A H 0.5809 0.0216 0.4368 0.109 Uiso 1 1 calc R U . . .
C28 C 0.6204(4) 0.1215(5) 0.3572(4) 0.093(2) Uani 1 1 d . . . . .
H28A H 0.6459 0.1350 0.3885 0.111 Uiso 1 1 calc R U . . .
C29 C 0.6228(4) 0.1693(4) 0.2814(3) 0.0673(13) Uani 1 1 d . . . . .
H29A H 0.6510 0.2139 0.2617 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5162(3) 0.2317(3) -0.0804(3) 0.0490(10) Uani 1 1 d . . . . .
H30A H 0.5357 0.2729 -0.1284 0.059 Uiso 1 1 calc R U . . .
H30B H 0.4744 0.2631 -0.0350 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4626(3) 0.1860(3) -0.0984(3) 0.0516(10) Uani 1 1 d . . . . .
C32 C 0.3859(4) 0.1635(4) -0.0382(4) 0.0819(17) Uani 1 1 d . . . . .
H32A H 0.3695 0.1720 0.0159 0.098 Uiso 1 1 calc R U . . .
C33 C 0.3316(4) 0.1278(4) -0.0577(5) 0.095(2) Uani 1 1 d . . . . .
H33A H 0.2801 0.1127 -0.0166 0.114 Uiso 1 1 calc R U . . .
C34 C 0.3556(5) 0.1155(4) -0.1374(5) 0.0839(19) Uani 1 1 d . . . . .
H34A H 0.3201 0.0924 -0.1509 0.101 Uiso 1 1 calc R U . . .
C35 C 0.4310(4) 0.1370(4) -0.1963(4) 0.0784(16) Uani 1 1 d . . . . .
H35A H 0.4473 0.1287 -0.2504 0.094 Uiso 1 1 calc R U . . .
C36 C 0.4836(4) 0.1710(3) -0.1772(3) 0.0677(13) Uani 1 1 d . . . . .
H36A H 0.5356 0.1845 -0.2190 0.081 Uiso 1 1 calc R U . . .
C37 C 0.5859(3) 0.4505(2) -0.0479(2) 0.0385(8) Uani 1 1 d . . . . .
C38 C 0.5087(2) 0.4107(2) 0.0173(2) 0.0361(8) Uani 1 1 d . . . . .
C39 C 0.2563(3) 0.3484(3) 0.6897(3) 0.0568(11) Uani 1 1 d . . . . .
H39A H 0.1923 0.3654 0.7239 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2927 0.3528 0.7187 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2794(3) 0.2583(3) 0.6753(3) 0.0538(11) Uani 1 1 d . . . . .
H40A H 0.3437 0.2411 0.6417 0.065 Uiso 1 1 calc R U . . .
H40B H 0.2690 0.2215 0.7279 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2638(3) 0.1684(3) 0.5975(3) 0.0545(11) Uani 1 1 d . . . . .
H41A H 0.2162 0.1504 0.5929 0.065 Uiso 1 1 calc R U . . .
H41B H 0.2899 0.1250 0.6342 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3369(3) 0.1779(3) 0.5137(3) 0.0540(11) Uani 1 1 d . . . . .
H42A H 0.3893 0.1863 0.5194 0.065 Uiso 1 1 calc R U . . .
H42B H 0.3566 0.1266 0.4893 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3804(3) 0.2742(3) 0.3860(3) 0.0520(11) Uani 1 1 d . . . . .
H43A H 0.3581 0.3077 0.3425 0.062 Uiso 1 1 calc R U . . .
H43B H 0.4242 0.2232 0.3654 0.062 Uiso 1 1 calc R U . . .
C44 C 0.4276(3) 0.3237(3) 0.4067(3) 0.0508(10) Uani 1 1 d . . . . .
H44A H 0.4507 0.2900 0.4497 0.061 Uiso 1 1 calc R U . . .
H44B H 0.4793 0.3357 0.3582 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3991(3) 0.4399(3) 0.4817(3) 0.0540(11) Uani 1 1 d . . . . .
H45A H 0.4651 0.4295 0.4561 0.065 Uiso 1 1 calc R U . . .
H45B H 0.3737 0.5007 0.4785 0.065 Uiso 1 1 calc R U . . .
C46 C 0.3742(3) 0.4010(3) 0.5705(3) 0.0519(10) Uani 1 1 d . . . . .
H46A H 0.4084 0.3423 0.5742 0.062 Uiso 1 1 calc R U . . .
H46B H 0.3908 0.4304 0.6001 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3497(3) 0.4692(3) 0.3644(3) 0.0540(11) Uani 1 1 d . . . . .
H47A H 0.3049 0.5192 0.3865 0.065 Uiso 1 1 calc R U . . .
H47B H 0.3234 0.4472 0.3370 0.065 Uiso 1 1 calc R U . . .
C48 C 0.4342(3) 0.4963(3) 0.2996(3) 0.0585(12) Uani 1 1 d . . . . .
C49 C 0.4624(4) 0.5614(3) 0.3097(4) 0.0712(14) Uani 1 1 d . . . . .
H49A H 0.4311 0.5868 0.3575 0.085 Uiso 1 1 calc R U . . .
C50 C 0.5372(5) 0.5884(4) 0.2482(5) 0.090(2) Uani 1 1 d . . . . .
H50A H 0.5552 0.6321 0.2551 0.108 Uiso 1 1 calc R U . . .
C51 C 0.5839(5) 0.5515(6) 0.1786(5) 0.105(3) Uani 1 1 d . . . . .
H51A H 0.6336 0.5697 0.1377 0.126 Uiso 1 1 calc R U . . .
C52 C 0.5568(5) 0.4864(5) 0.1687(4) 0.097(2) Uani 1 1 d . . . . .
H52A H 0.5891 0.4605 0.1213 0.116 Uiso 1 1 calc R U . . .
C53 C 0.4829(4) 0.4599(4) 0.2285(3) 0.0717(15) Uani 1 1 d . . . . .
H53A H 0.4654 0.4164 0.2207 0.086 Uiso 1 1 calc R U . . .
C54 C 0.2181(3) 0.4951(3) 0.6207(3) 0.0563(11) Uani 1 1 d . . . . .
H54A H 0.1541 0.4942 0.6440 0.068 Uiso 1 1 calc R U . . .
H54B H 0.2286 0.5286 0.5665 0.068 Uiso 1 1 calc R U . . .
C55 C 0.2345(3) 0.5404(3) 0.6743(3) 0.0565(11) Uani 1 1 d . . . . .
C56 C 0.2922(4) 0.5945(3) 0.6402(3) 0.0687(14) Uani 1 1 d . . . . .
H56A H 0.3256 0.5999 0.5838 0.082 Uiso 1 1 calc R U . . .
C57 C 0.3004(4) 0.6406(4) 0.6897(4) 0.0836(17) Uani 1 1 d . . . . .
H57A H 0.3385 0.6775 0.6659 0.100 Uiso 1 1 calc R U . . .
C58 C 0.2532(5) 0.6325(5) 0.7729(4) 0.097(2) Uani 1 1 d . . . . .
H58A H 0.2590 0.6636 0.8057 0.117 Uiso 1 1 calc R U . . .
C59 C 0.1976(6) 0.5786(5) 0.8073(4) 0.106(2) Uani 1 1 d . . . . .
H59A H 0.1659 0.5724 0.8640 0.127 Uiso 1 1 calc R U . . .
C60 C 0.1874(4) 0.5326(4) 0.7591(4) 0.0835(18) Uani 1 1 d . . . . .
H60A H 0.1488 0.4963 0.7838 0.100 Uiso 1 1 calc R U . . .
C61 C 0.1266(3) 0.2513(3) 0.6909(3) 0.0486(10) Uani 1 1 d . . . . .
H61A H 0.0925 0.2472 0.6596 0.058 Uiso 1 1 calc R U . . .
H61B H 0.0995 0.3059 0.7105 0.058 Uiso 1 1 calc R U . . .
C62 C 0.1138(3) 0.1828(3) 0.7660(3) 0.0513(10) Uani 1 1 d . . . . .
C63 C 0.1160(3) 0.1941(3) 0.8389(3) 0.0569(11) Uani 1 1 d . . . . .
H63A H 0.1254 0.2445 0.8419 0.068 Uiso 1 1 calc R U . . .
C64 C 0.1048(3) 0.1330(4) 0.9069(3) 0.0715(15) Uani 1 1 d . . . . .
H64A H 0.1084 0.1414 0.9547 0.086 Uiso 1 1 calc R U . . .
C65 C 0.0882(4) 0.0599(4) 0.9039(4) 0.0846(19) Uani 1 1 d . . . . .
H65A H 0.0800 0.0188 0.9503 0.102 Uiso 1 1 calc R U . . .
C66 C 0.0836(4) 0.0460(4) 0.8345(4) 0.0841(18) Uani 1 1 d . . . . .
H66A H 0.0723 -0.0041 0.8333 0.101 Uiso 1 1 calc R U . . .
C67 C 0.0961(4) 0.1084(3) 0.7642(4) 0.0721(14) Uani 1 1 d . . . . .
H67A H 0.0924 0.0996 0.7166 0.086 Uiso 1 1 calc R U . . .
C68 C 0.2355(3) 0.2324(3) 0.4319(3) 0.0540(11) Uani 1 1 d . . . . .
H68A H 0.2023 0.2858 0.4102 0.065 Uiso 1 1 calc R U . . .
H68B H 0.1913 0.2089 0.4804 0.065 Uiso 1 1 calc R U . . .
C69 C 0.2749(3) 0.1727(3) 0.3674(3) 0.0604(12) Uani 1 1 d . . . . .
C70 C 0.2875(4) 0.2068(4) 0.2852(3) 0.0810(17) Uani 1 1 d . . . . .
H70A H 0.2762 0.2653 0.2714 0.097 Uiso 1 1 calc R U . . .
C71 C 0.3158(6) 0.1587(6) 0.2232(5) 0.116(3) Uani 1 1 d . . . . .
H71A H 0.3226 0.1837 0.1691 0.139 Uiso 1 1 calc R U . . .
C72 C 0.3330(7) 0.0749(8) 0.2438(7) 0.138(4) Uani 1 1 d . . . . .
H72A H 0.3520 0.0417 0.2026 0.166 Uiso 1 1 calc R U . . .
C73 C 0.3244(6) 0.0357(5) 0.3212(7) 0.128(3) Uani 1 1 d . . . . .
H73A H 0.3390 -0.0231 0.3324 0.153 Uiso 1 1 calc R U . . .
C74 C 0.2925(5) 0.0860(4) 0.3860(5) 0.097(2) Uani 1 1 d . . . . .
H74A H 0.2837 0.0603 0.4402 0.116 Uiso 1 1 calc R U . . .
C75 C 0.0482(2) 0.4598(2) 0.5548(2) 0.0373(8) Uani 1 1 d . . . . .
C76 C 0.0932(2) 0.4569(2) 0.4614(2) 0.0382(8) Uani 1 1 d . . . . .
C77 C 0.0411(2) 0.4941(2) 0.4121(2) 0.0403(9) Uani 1 1 d . . . . .
C78 C 0.5741(3) 0.5369(2) -0.0593(2) 0.0416(9) Uani 1 1 d . . . . .
C79 C 1.0490(11) 0.2728(9) 0.2462(7) 0.229(7) Uani 1 1 d D . . . .
H79A H 1.0047 0.2654 0.2285 0.343 Uiso 1 1 d R U . . .
H79B H 1.0181 0.3016 0.2940 0.343 Uiso 1 1 d R U . . .
H79C H 1.0862 0.2185 0.2598 0.343 Uiso 1 1 d R U . . .
C80 C 1.1065(10) 0.3214(8) 0.1801(8) 0.160(5) Uani 1 1 d D . . . .
N9 N 1.1536(10) 0.3546(10) 0.1235(9) 0.259(7) Uani 1 1 d D . . . .
C82 C 0.9083(15) 0.9659(11) 0.6020(14) 0.27(3) Uani 0.5 1 d D . P . .
C81 C 0.8935(16) 1.0553(8) 0.6013(9) 0.172(12) Uani 0.5 1 d D . P . .
H81A H 0.8550 1.0699 0.6554 0.257 Uiso 0.5 1 d R U P . .
H81B H 0.8648 1.0876 0.5623 0.257 Uiso 0.5 1 d R U P . .
H81C H 0.9515 1.0675 0.5858 0.257 Uiso 0.5 1 d R U P . .
N10 N 0.9469(19) 0.8959(12) 0.5946(17) 0.244(13) Uani 0.5 1 d D . P . .
C83 C 1.1330(11) 0.8752(9) 0.6533(11) 0.144(9) Uani 0.5 1 d D . P . .
H83A H 1.1428 0.8646 0.7046 0.216 Uiso 0.5 1 d R U P . .
H83B H 1.1772 0.8341 0.6186 0.216 Uiso 0.5 1 d R U P . .
H83C H 1.0725 0.8713 0.6640 0.216 Uiso 0.5 1 d R U P . .
N11 N 1.1248(18) 1.0320(11) 0.5864(12) 0.225(10) Uani 0.5 1 d D U P . .
C84 C 1.1479(12) 0.9589(11) 0.6103(11) 0.23(2) Uani 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.108(3) . ?
Co1 O1 2.117(3) . ?
Co1 N4 2.175(3) . ?
Co1 N2 2.186(3) . ?
Co1 N1 2.302(3) . ?
Co1 N3 2.315(3) . ?
Co2 O4 2.107(3) . ?
Co2 O3 2.116(3) . ?
Co2 N8 2.193(3) . ?
Co2 N6 2.199(3) . ?
Co2 N7 2.284(3) . ?
Co2 N5 2.307(4) . ?
Br1 C78 1.882(4) . ?
Br2 C77 1.894(4) . ?
O1 C38 1.260(4) . ?
O2 C37 1.261(4) . ?
O3 C76 1.257(4) . ?
O4 C75 1.269(4) . ?
O5 Cl2 1.364(7) . ?
O6 Cl2 1.396(6) . ?
O7 Cl2 1.378(5) . ?
O8 Cl2 1.414(4) . ?
O9 Cl1 1.356(7) . ?
O10 Cl1 1.348(6) . ?
O11 Cl1 1.334(6) . ?
O12 Cl1 1.419(5) . ?
N1 C1 1.494(5) . ?
N1 C8 1.498(5) . ?
N1 C9 1.499(5) . ?
N2 C3 1.481(5) . ?
N2 C2 1.494(5) . ?
N2 C16 1.504(5) . ?
N3 C5 1.482(5) . ?
N3 C4 1.497(5) . ?
N3 C23 1.516(5) . ?
N4 C7 1.485(5) . ?
N4 C6 1.504(5) . ?
N4 C30 1.508(5) . ?
N5 C44 1.488(5) . ?
N5 C47 1.494(5) . ?
N5 C45 1.505(5) . ?
N6 C46 1.482(5) . ?
N6 C39 1.492(6) . ?
N6 C54 1.510(5) . ?
N7 C40 1.480(5) . ?
N7 C41 1.491(5) . ?
N7 C61 1.495(5) . ?
N8 C42 1.481(5) . ?
N8 C43 1.490(5) . ?
N8 C68 1.512(5) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.502(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.496(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.383(7) . ?
C10 C11 1.401(7) . ?
C11 C12 1.369(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.398(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.517(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.380(7) . ?
C17 C18 1.395(7) . ?
C18 C19 1.377(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.340(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.386(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.382(6) . ?
C24 C29 1.387(7) . ?
C25 C26 1.403(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.375(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.375(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.384(8) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.511(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.378(7) . ?
C31 C36 1.380(7) . ?
C32 C33 1.414(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.368(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.350(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.366(7) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C78 1.380(5) . ?
C37 C38 1.543(5) . ?
C38 C78 1.390(5) 2_665 ?
C39 C40 1.505(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.502(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.501(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.496(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.526(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C53 1.373(7) . ?
C48 C49 1.398(7) . ?
C49 C50 1.395(8) . ?
C49 H49A 0.9300 . ?
C50 C51 1.354(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.384(10) . ?
C51 H51A 0.9300 . ?
C52 C53 1.371(8) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.515(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.386(7) . ?
C55 C60 1.388(7) . ?
C56 C57 1.388(7) . ?
C56 H56A 0.9300 . ?
C57 C58 1.365(8) . ?
C57 H57A 0.9300 . ?
C58 C59 1.359(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.383(8) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.525(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.384(6) . ?
C62 C67 1.387(7) . ?
C63 C64 1.373(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.365(9) . ?
C64 H64A 0.9300 . ?
C65 C66 1.359(9) . ?
C65 H65A 0.9300 . ?
C66 C67 1.411(8) . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9300 . ?
C68 C69 1.522(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C74 1.375(7) . ?
C69 C70 1.394(7) . ?
C70 C71 1.377(8) . ?
C70 H70A 0.9300 . ?
C71 C72 1.334(12) . ?
C71 H71A 0.9300 . ?
C72 C73 1.347(12) . ?
C72 H72A 0.9300 . ?
C73 C74 1.434(11) . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C75 C77 1.383(5) 2_566 ?
C75 C76 1.533(5) . ?
C76 C77 1.383(5) . ?
C77 C75 1.383(5) 2_566 ?
C78 C38 1.390(5) 2_665 ?
C79 C80 1.438(8) . ?
C79 H79A 0.9599 . ?
C79 H79B 0.9599 . ?
C79 H79C 0.9602 . ?
C80 N9 1.139(8) . ?
C82 N10 1.159(9) . ?
C82 C81 1.444(9) . ?
C81 H81A 0.9599 . ?
C81 H81B 0.9601 . ?
C81 H81C 0.9600 . ?
C83 C84 1.471(10) . ?
C83 H83A 0.9601 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9599 . ?
N11 C84 1.188(9) . ?

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 O1 75.31(10) . . ?
O2 Co1 N4 133.61(12) . . ?
O1 Co1 N4 87.66(12) . . ?
O2 Co1 N2 88.07(12) . . ?
O1 Co1 N2 132.53(12) . . ?
N4 Co1 N2 131.85(12) . . ?
O2 Co1 N1 86.30(11) . . ?
O1 Co1 N1 139.24(11) . . ?
N4 Co1 N1 79.16(12) . . ?
N2 Co1 N1 81.54(12) . . ?
O2 Co1 N3 137.25(12) . . ?
O1 Co1 N3 84.30(11) . . ?
N4 Co1 N3 81.30(13) . . ?
N2 Co1 N3 78.60(12) . . ?
N1 Co1 N3 130.41(11) . . ?
O4 Co2 O3 75.36(10) . . ?
O4 Co2 N8 134.16(13) . . ?
O3 Co2 N8 87.15(12) . . ?
O4 Co2 N6 86.75(12) . . ?
O3 Co2 N6 133.88(13) . . ?
N8 Co2 N6 132.16(12) . . ?
O4 Co2 N7 86.21(11) . . ?
O3 Co2 N7 137.84(12) . . ?
N8 Co2 N7 79.03(13) . . ?
N6 Co2 N7 80.99(13) . . ?
O4 Co2 N5 136.51(12) . . ?
O3 Co2 N5 85.79(11) . . ?
N8 Co2 N5 82.15(13) . . ?
N6 Co2 N5 78.66(13) . . ?
N7 Co2 N5 130.41(11) . . ?
C38 O1 Co1 117.8(2) . . ?
C37 O2 Co1 118.0(2) . . ?
C76 O3 Co2 117.4(2) . . ?
C75 O4 Co2 118.0(2) . . ?
C1 N1 C8 109.9(3) . . ?
C1 N1 C9 111.0(3) . . ?
C8 N1 C9 109.6(3) . . ?
C1 N1 Co1 102.4(2) . . ?
C8 N1 Co1 107.9(2) . . ?
C9 N1 Co1 115.6(2) . . ?
C3 N2 C2 109.1(3) . . ?
C3 N2 C16 112.8(3) . . ?
C2 N2 C16 110.7(3) . . ?
C3 N2 Co1 107.5(2) . . ?
C2 N2 Co1 107.2(2) . . ?
C16 N2 Co1 109.4(2) . . ?
C5 N3 C4 110.6(3) . . ?
C5 N3 C23 111.9(3) . . ?
C4 N3 C23 108.6(3) . . ?
C5 N3 Co1 102.3(2) . . ?
C4 N3 Co1 108.2(2) . . ?
C23 N3 Co1 115.1(2) . . ?
C7 N4 C6 110.1(3) . . ?
C7 N4 C30 112.6(3) . . ?
C6 N4 C30 111.1(3) . . ?
C7 N4 Co1 107.2(2) . . ?
C6 N4 Co1 107.8(3) . . ?
C30 N4 Co1 107.9(2) . . ?
C44 N5 C47 111.5(3) . . ?
C44 N5 C45 111.2(3) . . ?
C47 N5 C45 108.8(3) . . ?
C44 N5 Co2 101.3(2) . . ?
C47 N5 Co2 115.6(2) . . ?
C45 N5 Co2 108.3(2) . . ?
C46 N6 C39 109.5(3) . . ?
C46 N6 C54 112.1(4) . . ?
C39 N6 C54 111.2(3) . . ?
C46 N6 Co2 107.8(2) . . ?
C39 N6 Co2 107.7(3) . . ?
C54 N6 Co2 108.3(2) . . ?
C40 N7 C41 110.1(3) . . ?
C40 N7 C61 111.9(3) . . ?
C41 N7 C61 109.2(3) . . ?
C40 N7 Co2 102.6(3) . . ?
C41 N7 Co2 108.5(2) . . ?
C61 N7 Co2 114.2(2) . . ?
C42 N8 C43 109.9(3) . . ?
C42 N8 C68 111.8(4) . . ?
C43 N8 C68 110.8(3) . . ?
C42 N8 Co2 107.3(3) . . ?
C43 N8 Co2 106.2(3) . . ?
C68 N8 Co2 110.5(2) . . ?
O11 Cl1 O10 102.8(6) . . ?
O11 Cl1 O9 111.6(7) . . ?
O10 Cl1 O9 105.0(6) . . ?
O11 Cl1 O12 112.8(4) . . ?
O10 Cl1 O12 112.6(4) . . ?
O9 Cl1 O12 111.5(4) . . ?
O5 Cl2 O7 114.1(6) . . ?
O5 Cl2 O6 107.7(5) . . ?
O7 Cl2 O6 106.6(4) . . ?
O5 Cl2 O8 110.2(4) . . ?
O7 Cl2 O8 108.5(3) . . ?
O6 Cl2 O8 109.6(4) . . ?
N1 C1 C2 110.0(3) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 111.0(3) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 110.3(3) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 111.3(3) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 111.3(3) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 N4 110.6(3) . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 111.1(3) . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 N1 111.6(3) . . ?
C7 C8 H8A 109.3 . . ?
N1 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
N1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C10 115.4(3) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C15 C10 C11 117.8(4) . . ?
C15 C10 C9 121.8(4) . . ?
C11 C10 C9 120.5(4) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C10 C15 C14 121.4(5) . . ?
C10 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N2 C16 C17 119.0(4) . . ?
N2 C16 H16A 107.6 . . ?
C17 C16 H16A 107.6 . . ?
N2 C16 H16B 107.6 . . ?
C17 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
C22 C17 C18 117.9(5) . . ?
C22 C17 C16 123.8(4) . . ?
C18 C17 C16 118.1(4) . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C22 119.8(6) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 120.4(6) . . ?
C17 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
N3 C23 C24 115.8(3) . . ?
N3 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
N3 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C25 C24 C29 118.8(5) . . ?
C25 C24 C23 121.6(4) . . ?
C29 C24 C23 119.5(4) . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C24 120.4(6) . . ?
C28 C29 H29A 119.8 . . ?
C24 C29 H29A 119.8 . . ?
N4 C30 C31 118.6(3) . . ?
N4 C30 H30A 107.7 . . ?
C31 C30 H30A 107.7 . . ?
N4 C30 H30B 107.7 . . ?
C31 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C36 116.6(5) . . ?
C32 C31 C30 121.6(5) . . ?
C36 C31 C30 121.6(4) . . ?
C31 C32 C33 121.0(6) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 122.5(5) . . ?
C35 C36 H36A 118.7 . . ?
C31 C36 H36A 118.7 . . ?
O2 C37 C78 126.4(4) . . ?
O2 C37 C38 114.1(3) . . ?
C78 C37 C38 119.5(3) . . ?
O1 C38 C78 126.2(4) . 2_665 ?
O1 C38 C37 114.4(3) . . ?
C78 C38 C37 119.4(3) 2_665 . ?
N6 C39 C40 110.3(4) . . ?
N6 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
N6 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
N7 C40 C39 110.7(3) . . ?
N7 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N7 C41 C42 111.7(4) . . ?
N7 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
N7 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
N8 C42 C41 110.7(3) . . ?
N8 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
N8 C43 C44 112.2(3) . . ?
N8 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N8 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N5 C44 C43 111.1(3) . . ?
N5 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N5 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 N5 111.7(4) . . ?
C46 C45 H45A 109.3 . . ?
N5 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N5 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
N6 C46 C45 111.2(3) . . ?
N6 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
N6 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N5 C47 C48 116.6(3) . . ?
N5 C47 H47A 108.1 . . ?
C48 C47 H47A 108.1 . . ?
N5 C47 H47B 108.1 . . ?
C48 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
C53 C48 C49 118.1(5) . . ?
C53 C48 C47 121.2(5) . . ?
C49 C48 C47 120.7(5) . . ?
C50 C49 C48 120.2(6) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 H51A 120.3 . . ?
C52 C51 H51A 120.3 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C52 C53 C48 121.3(6) . . ?
C52 C53 H53A 119.3 . . ?
C48 C53 H53A 119.3 . . ?
N6 C54 C55 117.4(4) . . ?
N6 C54 H54A 108.0 . . ?
C55 C54 H54A 108.0 . . ?
N6 C54 H54B 108.0 . . ?
C55 C54 H54B 108.0 . . ?
H54A C54 H54B 107.2 . . ?
C56 C55 C60 117.9(5) . . ?
C56 C55 C54 121.4(4) . . ?
C60 C55 C54 120.6(5) . . ?
C55 C56 C57 120.5(5) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 120.8(6) . . ?
C58 C57 H57A 119.6 . . ?
C56 C57 H57A 119.6 . . ?
C59 C58 C57 119.3(6) . . ?
C59 C58 H58A 120.4 . . ?
C57 C58 H58A 120.4 . . ?
C58 C59 C60 121.0(6) . . ?
C58 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
C59 C60 C55 120.6(6) . . ?
C59 C60 H60A 119.7 . . ?
C55 C60 H60A 119.7 . . ?
N7 C61 C62 116.6(3) . . ?
N7 C61 H61A 108.1 . . ?
C62 C61 H61A 108.1 . . ?
N7 C61 H61B 108.1 . . ?
C62 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C63 C62 C67 117.9(5) . . ?
C63 C62 C61 121.1(4) . . ?
C67 C62 C61 121.0(5) . . ?
C64 C63 C62 121.8(5) . . ?
C64 C63 H63A 119.1 . . ?
C62 C63 H63A 119.1 . . ?
C65 C64 C63 119.5(6) . . ?
C65 C64 H64A 120.2 . . ?
C63 C64 H64A 120.2 . . ?
C66 C65 C64 121.2(6) . . ?
C66 C65 H65A 119.4 . . ?
C64 C65 H65A 119.4 . . ?
C65 C66 C67 119.3(6) . . ?
C65 C66 H66A 120.3 . . ?
C67 C66 H66A 120.3 . . ?
C62 C67 C66 120.2(6) . . ?
C62 C67 H67A 119.9 . . ?
C66 C67 H67A 119.9 . . ?
N8 C68 C69 117.1(4) . . ?
N8 C68 H68A 108.0 . . ?
C69 C68 H68A 108.0 . . ?
N8 C68 H68B 108.0 . . ?
C69 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
C74 C69 C70 116.9(5) . . ?
C74 C69 C68 123.9(5) . . ?
C70 C69 C68 119.0(5) . . ?
C71 C70 C69 123.7(7) . . ?
C71 C70 H70A 118.2 . . ?
C69 C70 H70A 118.2 . . ?
C72 C71 C70 117.3(8) . . ?
C72 C71 H71A 121.3 . . ?
C70 C71 H71A 121.3 . . ?
C71 C72 C73 123.6(9) . . ?
C71 C72 H72A 118.2 . . ?
C73 C72 H72A 118.2 . . ?
C72 C73 C74 118.9(8) . . ?
C72 C73 H73A 120.5 . . ?
C74 C73 H73A 120.5 . . ?
C69 C74 C73 119.5(7) . . ?
C69 C74 H74A 120.3 . . ?
C73 C74 H74A 120.3 . . ?
O4 C75 C77 126.0(3) . 2_566 ?
O4 C75 C76 113.8(3) . . ?
C77 C75 C76 120.2(3) 2_566 . ?
O3 C76 C77 125.7(4) . . ?
O3 C76 C75 115.1(3) . . ?
C77 C76 C75 119.2(3) . . ?
C75 C77 C76 120.3(3) 2_566 . ?
C75 C77 Br2 119.7(3) 2_566 . ?
C76 C77 Br2 119.8(3) . . ?
C37 C78 C38 120.9(3) . 2_665 ?
C37 C78 Br1 119.5(3) . . ?
C38 C78 Br1 119.6(3) 2_665 . ?
C80 C79 H79A 109.1 . . ?
C80 C79 H79B 110.2 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.1 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.4 . . ?
N9 C80 C79 174.0(16) . . ?
N10 C82 C81 159(3) . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 108.8 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 107.3 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 112.2 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N11 C84 C83 155(2) . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1945279'
loop_
_audit_author_name
_audit_author_address
'Xiao-Quan Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H186 Cl4 Co4 N18 O25'
_chemical_formula_weight         3138.79

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.12(2)
_cell_length_b                   16.952(13)
_cell_length_c                   25.161(17)
_cell_angle_alpha                90
_cell_angle_beta                 121.52
_cell_angle_gamma                90
_cell_volume                     8406(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20729
_cell_measurement_theta_min      2.0141
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             3295
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6 was used for absorption correction.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            58557
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             14769
_reflns_number_gt                10899
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+19.1986P] 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         14769
_refine_ls_number_parameters     956
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.1915
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.018
_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 -0.47809(3) -0.38133(4) -0.66225(3) 0.04849(18) Uani 1 1 d . . . . .
Co2 Co -0.13040(3) -0.22385(4) -0.62623(3) 0.05169(19) Uani 1 1 d . . . . .
O1 O -0.44383(14) -0.3182(2) -0.71291(14) 0.0540(8) Uani 1 1 d . . . . .
O2 O -0.37256(15) -0.4058(2) -0.61477(15) 0.0570(8) Uani 1 1 d . . . . .
O3 O -0.23950(15) -0.2123(2) -0.68388(15) 0.0565(8) Uani 1 1 d . . . . .
O4 O -0.16855(14) -0.3116(2) -0.59287(15) 0.0568(8) Uani 1 1 d . . . . .
N1 N -0.56950(19) -0.4265(3) -0.74691(19) 0.0618(11) Uani 1 1 d . . . . .
N2 N -0.4879(2) -0.5062(3) -0.6317(3) 0.0823(16) Uani 1 1 d . . . . .
N3 N -0.4650(2) -0.3526(4) -0.5712(2) 0.0789(15) Uani 1 1 d . . . . .
N4 N -0.5522(2) -0.2746(3) -0.6873(2) 0.0654(12) Uani 1 1 d . . . . .
N5 N -0.1266(2) -0.2000(3) -0.71099(19) 0.0653(12) Uani 1 1 d . . . . .
N6 N -0.1260(2) -0.0903(3) -0.6221(2) 0.0739(13) Uani 1 1 d . . . . .
N7 N -0.0492(2) -0.2038(3) -0.5249(2) 0.0773(14) Uani 1 1 d . . . . .
N8 N -0.0496(2) -0.3117(3) -0.6141(2) 0.0716(13) Uani 1 1 d . . . . .
C1 C -0.3792(2) -0.3118(3) -0.68682(19) 0.0434(10) Uani 1 1 d . . . . .
C2 C -0.3373(2) -0.3654(3) -0.63014(19) 0.0435(10) Uani 1 1 d . . . . .
C3 C -0.2664(2) -0.3669(3) -0.5994(2) 0.0491(11) Uani 1 1 d . . . . .
H3A H -0.2416 -0.4018 -0.5666 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2331(2) -0.3159(3) -0.6183(2) 0.0449(10) Uani 1 1 d . . . . .
C5 C -0.2747(2) -0.2591(3) -0.6724(2) 0.0435(10) Uani 1 1 d . . . . .
C6 C -0.3460(2) -0.2605(3) -0.7053(2) 0.0494(11) Uani 1 1 d . . . . .
H6A H -0.3709 -0.2273 -0.7393 0.059 Uiso 1 1 calc R U . . .
C7 C -0.5509(2) -0.4501(3) -0.7929(2) 0.0582(13) Uani 1 1 d . . . . .
H7A H -0.5152 -0.4892 -0.7734 0.070 Uiso 1 1 calc R U . . .
H7B H -0.5321 -0.4043 -0.8016 0.070 Uiso 1 1 calc R U . . .
C8 C -0.6072(2) -0.4836(4) -0.8552(2) 0.0645(14) Uani 1 1 d . . . . .
C9 C -0.6420(3) -0.4349(4) -0.9064(3) 0.0798(17) Uani 1 1 d . . . . .
H9A H -0.6326 -0.3812 -0.9019 0.096 Uiso 1 1 calc R U . . .
C10 C -0.6916(4) -0.4646(6) -0.9652(3) 0.104(2) Uani 1 1 d . . . . .
H10A H -0.7141 -0.4310 -0.9993 0.125 Uiso 1 1 calc R U . . .
C11 C -0.7063(4) -0.5440(6) -0.9717(4) 0.110(3) Uani 1 1 d . . . . .
H11A H -0.7379 -0.5644 -1.0107 0.132 Uiso 1 1 calc R U . . .
C12 C -0.6745(4) -0.5931(5) -0.9209(4) 0.100(2) Uani 1 1 d . . . . .
H12A H -0.6865 -0.6461 -0.9250 0.120 Uiso 1 1 calc R U . . .
C13 C -0.6241(3) -0.5639(4) -0.8631(3) 0.0783(17) Uani 1 1 d . . . . .
H13A H -0.6016 -0.5980 -0.8294 0.094 Uiso 1 1 calc R U . . .
C14 C -0.5996(4) -0.4893(5) -0.7310(3) 0.106(3) Uani 1 1 d D U . . .
H14A H -0.6248 -0.4665 -0.7138 0.128 Uiso 1 1 calc R U . . .
H14B H -0.6316 -0.5173 -0.7688 0.128 Uiso 1 1 calc R U . . .
C15 C -0.5545(3) -0.5414(5) -0.6897(5) 0.140(4) Uani 1 1 d D U . . .
H15A H -0.5410 -0.5765 -0.7118 0.168 Uiso 1 1 calc R U . . .
H15B H -0.5774 -0.5733 -0.6741 0.168 Uiso 1 1 calc R U . . .
C16 C -0.4304(2) -0.5596(3) -0.6174(2) 0.0630(13) Uani 1 1 d . . . . .
H16A H -0.3885 -0.5342 -0.5865 0.076 Uiso 1 1 calc R U . . .
H16B H -0.4288 -0.5658 -0.6549 0.076 Uiso 1 1 calc R U . . .
C17 C -0.4328(3) -0.6409(3) -0.5936(3) 0.0621(13) Uani 1 1 d . . . . .
C18 C -0.4718(3) -0.7014(4) -0.6334(3) 0.0769(16) Uani 1 1 d . . . . .
H18A H -0.4966 -0.6921 -0.6761 0.092 Uiso 1 1 calc R U . . .
C19 C -0.4749(4) -0.7741(5) -0.6118(4) 0.096(2) Uani 1 1 d . . . . .
H19A H -0.5018 -0.8134 -0.6396 0.116 Uiso 1 1 calc R U . . .
C20 C -0.4383(5) -0.7892(4) -0.5491(5) 0.105(3) Uani 1 1 d . . . . .
H20A H -0.4411 -0.8384 -0.5342 0.126 Uiso 1 1 calc R U . . .
C21 C -0.3968(4) -0.7307(5) -0.5075(4) 0.100(2) Uani 1 1 d . . . . .
H21A H -0.3711 -0.7412 -0.4650 0.120 Uiso 1 1 calc R U . . .
C22 C -0.3942(3) -0.6562(4) -0.5300(3) 0.0788(16) Uani 1 1 d . . . . .
H22A H -0.3667 -0.6170 -0.5025 0.095 Uiso 1 1 calc R U . . .
C23 C -0.5000(5) -0.4995(5) -0.5841(4) 0.116(3) Uani 1 1 d . U . . .
H23A H -0.4915 -0.5497 -0.5628 0.139 Uiso 1 1 calc R U . . .
H23B H -0.5471 -0.4855 -0.6009 0.139 Uiso 1 1 calc R U . . .
C24 C -0.4576(4) -0.4412(6) -0.5415(3) 0.132(4) Uani 1 1 d . U . . .
H24A H -0.4109 -0.4581 -0.5228 0.159 Uiso 1 1 calc R U . . .
H24B H -0.4673 -0.4375 -0.5085 0.159 Uiso 1 1 calc R U . . .
C25 C -0.4001(3) -0.3082(3) -0.5315(2) 0.0621(13) Uani 1 1 d . . . . .
H25A H -0.3968 -0.2682 -0.5573 0.075 Uiso 1 1 calc R U . . .
H25B H -0.3628 -0.3447 -0.5189 0.075 Uiso 1 1 calc R U . . .
C26 C -0.3896(3) -0.2682(3) -0.4733(3) 0.0642(14) Uani 1 1 d . . . . .
C27 C -0.3758(3) -0.3112(4) -0.4202(2) 0.0667(14) Uani 1 1 d . . . . .
H27A H -0.3752 -0.3660 -0.4216 0.080 Uiso 1 1 calc R U . . .
C28 C -0.3634(3) -0.2752(4) -0.3663(3) 0.0767(17) Uani 1 1 d . . . . .
H28A H -0.3561 -0.3053 -0.3324 0.092 Uiso 1 1 calc R U . . .
C29 C -0.3616(3) -0.1937(5) -0.3629(3) 0.092(2) Uani 1 1 d . . . . .
H29A H -0.3527 -0.1687 -0.3265 0.110 Uiso 1 1 calc R U . . .
C30 C -0.3729(4) -0.1503(5) -0.4126(4) 0.105(2) Uani 1 1 d . . . . .
H30A H -0.3710 -0.0955 -0.4099 0.126 Uiso 1 1 calc R U . . .
C31 C -0.3875(3) -0.1872(4) -0.4688(3) 0.0873(18) Uani 1 1 d . . . . .
H31A H -0.3957 -0.1567 -0.5027 0.105 Uiso 1 1 calc R U . . .
C32 C -0.5251(4) -0.3188(7) -0.5797(4) 0.126(3) Uani 1 1 d . U . . .
H32A H -0.5170 -0.2994 -0.5401 0.151 Uiso 1 1 calc R U . . .
H32B H -0.5604 -0.3586 -0.5949 0.151 Uiso 1 1 calc R U . . .
C33 C -0.5466(5) -0.2553(4) -0.6234(5) 0.145(4) Uani 1 1 d . U . . .
H33A H -0.5151 -0.2119 -0.6038 0.174 Uiso 1 1 calc R U . . .
H33B H -0.5906 -0.2374 -0.6323 0.174 Uiso 1 1 calc R U . . .
C34 C -0.5308(3) -0.2033(3) -0.7072(3) 0.0643(14) Uani 1 1 d . . . . .
H34A H -0.5305 -0.2165 -0.7446 0.077 Uiso 1 1 calc R U . . .
H34B H -0.4844 -0.1909 -0.6749 0.077 Uiso 1 1 calc R U . . .
C35 C -0.5739(3) -0.1290(3) -0.7204(3) 0.0749(16) Uani 1 1 d . . . . .
C36 C -0.5552(4) -0.0719(4) -0.6740(4) 0.088(2) Uani 1 1 d . . . . .
H36A H -0.5173 -0.0794 -0.6344 0.106 Uiso 1 1 calc R U . . .
C37 C -0.5943(5) -0.0031(5) -0.6881(5) 0.116(3) Uani 1 1 d . . . . .
H37A H -0.5824 0.0350 -0.6575 0.139 Uiso 1 1 calc R U . . .
C38 C -0.6493(6) 0.0084(5) -0.7460(5) 0.123(3) Uani 1 1 d . . . . .
H38A H -0.6739 0.0548 -0.7540 0.148 Uiso 1 1 calc R U . . .
C39 C -0.6702(5) -0.0459(5) -0.7934(5) 0.119(3) Uani 1 1 d . . . . .
H39A H -0.7085 -0.0372 -0.8326 0.143 Uiso 1 1 calc R U . . .
C40 C -0.6307(4) -0.1161(4) -0.7802(4) 0.091(2) Uani 1 1 d . . . . .
H40A H -0.6428 -0.1535 -0.8113 0.109 Uiso 1 1 calc R U . . .
C41 C -0.6188(3) -0.3028(4) -0.7347(4) 0.110(3) Uani 1 1 d . U . . .
H41A H -0.6404 -0.3258 -0.7141 0.132 Uiso 1 1 calc R U . . .
H41B H -0.6459 -0.2578 -0.7586 0.132 Uiso 1 1 calc R U . . .
C42 C -0.6197(3) -0.3571(6) -0.7752(3) 0.125(4) Uani 1 1 d . U . . .
H42A H -0.6110 -0.3297 -0.8041 0.150 Uiso 1 1 calc R U . . .
H42B H -0.6652 -0.3787 -0.7992 0.150 Uiso 1 1 calc R U . . .
C43 C -0.1869(2) -0.2379(3) -0.7671(2) 0.0633(13) Uani 1 1 d . . . . .
H43A H -0.2276 -0.2118 -0.7739 0.076 Uiso 1 1 calc R U . . .
H43B H -0.1893 -0.2924 -0.7567 0.076 Uiso 1 1 calc R U . . .
C44 C -0.1889(2) -0.2372(4) -0.8289(3) 0.0664(14) Uani 1 1 d . . . . .
C45 C -0.1733(3) -0.3056(4) -0.8502(3) 0.0844(18) Uani 1 1 d . . . . .
H45A H -0.1583 -0.3506 -0.8255 0.101 Uiso 1 1 calc R U . . .
C46 C -0.1803(3) -0.3057(5) -0.9090(4) 0.099(2) Uani 1 1 d . . . . .
H46A H -0.1696 -0.3506 -0.9233 0.119 Uiso 1 1 calc R U . . .
C47 C -0.2032(3) -0.2389(6) -0.9457(3) 0.099(2) Uani 1 1 d . . . . .
H47A H -0.2084 -0.2394 -0.9849 0.119 Uiso 1 1 calc R U . . .
C48 C -0.2185(3) -0.1719(5) -0.9252(3) 0.089(2) Uani 1 1 d . . . . .
H48A H -0.2335 -0.1269 -0.9500 0.106 Uiso 1 1 calc R U . . .
C49 C -0.2114(3) -0.1721(4) -0.8674(3) 0.0740(16) Uani 1 1 d . . . . .
H49A H -0.2222 -0.1266 -0.8538 0.089 Uiso 1 1 calc R U . . .
C50 C -0.1331(4) -0.1077(4) -0.7188(3) 0.100(3) Uani 1 1 d . U . . .
H50A H -0.1136 -0.0906 -0.7429 0.121 Uiso 1 1 calc R U . . .
H50B H -0.1808 -0.0933 -0.7418 0.121 Uiso 1 1 calc R U . . .
C51 C -0.0997(4) -0.0673(4) -0.6599(4) 0.103(2) Uani 1 1 d . U . . .
H51A H -0.0515 -0.0788 -0.6380 0.124 Uiso 1 1 calc R U . . .
H51B H -0.1054 -0.0109 -0.6671 0.124 Uiso 1 1 calc R U . . .
C52 C -0.1921(2) -0.0508(3) -0.6388(3) 0.0641(13) Uani 1 1 d . . . . .
H52A H -0.2077 -0.0737 -0.6132 0.077 Uiso 1 1 calc R U . . .
H52B H -0.2255 -0.0636 -0.6819 0.077 Uiso 1 1 calc R U . . .
C53 C -0.1905(3) 0.0380(3) -0.6315(3) 0.0651(14) Uani 1 1 d . . . . .
C54 C -0.1850(3) 0.0713(4) -0.5784(3) 0.0782(16) Uani 1 1 d . . . . .
H54A H -0.1805 0.0388 -0.5466 0.094 Uiso 1 1 calc R U . . .
C55 C -0.1862(3) 0.1527(5) -0.5725(3) 0.092(2) Uani 1 1 d . . . . .
H55A H -0.1831 0.1742 -0.5371 0.111 Uiso 1 1 calc R U . . .
C56 C -0.1918(3) 0.2014(4) -0.6179(4) 0.095(2) Uani 1 1 d . . . . .
H56A H -0.1921 0.2558 -0.6134 0.114 Uiso 1 1 calc R U . . .
C57 C -0.1970(3) 0.1695(4) -0.6709(4) 0.090(2) Uani 1 1 d . . . . .
H57A H -0.2005 0.2028 -0.7018 0.108 Uiso 1 1 calc R U . . .
C58 C -0.1969(3) 0.0886(4) -0.6783(3) 0.0743(15) Uani 1 1 d . . . . .
H58A H -0.2011 0.0679 -0.7144 0.089 Uiso 1 1 calc R U . . .
C59 C -0.0705(3) -0.0702(4) -0.5505(4) 0.112(3) Uani 1 1 d . U . . .
H59A H -0.0494 -0.0201 -0.5489 0.134 Uiso 1 1 calc R U . . .
H59B H -0.0935 -0.0642 -0.5277 0.134 Uiso 1 1 calc R U . . .
C60 C -0.0180(4) -0.1294(5) -0.5198(3) 0.104(2) Uani 1 1 d . U . . .
H60A H 0.0088 -0.1320 -0.5391 0.125 Uiso 1 1 calc R U . . .
H60B H 0.0118 -0.1157 -0.4762 0.125 Uiso 1 1 calc R U . . .
C61 C -0.0758(3) -0.2123(4) -0.4821(2) 0.0683(15) Uani 1 1 d . . . . .
H61A H -0.0913 -0.2662 -0.4853 0.082 Uiso 1 1 calc R U . . .
H61B H -0.1152 -0.1784 -0.4976 0.082 Uiso 1 1 calc R U . . .
C62 C -0.0278(3) -0.1936(5) -0.4131(3) 0.0830(19) Uani 1 1 d . . . . .
C63 C -0.0285(4) -0.1194(6) -0.3887(4) 0.114(3) Uani 1 1 d . . . . .
H63A H -0.0560 -0.0794 -0.4150 0.137 Uiso 1 1 calc R U . . .
C64 C 0.0132(7) -0.1061(8) -0.3237(5) 0.158(5) Uani 1 1 d . . . . .
H64A H 0.0131 -0.0569 -0.3073 0.189 Uiso 1 1 calc R U . . .
C65 C 0.0540(6) -0.1656(12) -0.2843(5) 0.182(8) Uani 1 1 d . . . . .
H65A H 0.0815 -0.1563 -0.2417 0.218 Uiso 1 1 calc R U . . .
C66 C 0.0537(6) -0.2374(10) -0.3078(5) 0.167(5) Uani 1 1 d . . . . .
H66A H 0.0799 -0.2783 -0.2816 0.201 Uiso 1 1 calc R U . . .
C67 C 0.0138(4) -0.2491(7) -0.3716(3) 0.124(3) Uani 1 1 d . . . . .
H67A H 0.0156 -0.2982 -0.3871 0.149 Uiso 1 1 calc R U . . .
C68 C 0.0051(3) -0.2701(5) -0.5097(3) 0.102(3) Uani 1 1 d . U . . .
H68A H 0.0483 -0.2532 -0.4745 0.122 Uiso 1 1 calc R U . . .
H68B H -0.0084 -0.3176 -0.4974 0.122 Uiso 1 1 calc R U . . .
C69 C 0.0138(3) -0.2884(5) -0.5588(4) 0.101(2) Uani 1 1 d . U . . .
H69A H 0.0463 -0.3311 -0.5465 0.121 Uiso 1 1 calc R U . . .
H69B H 0.0320 -0.2429 -0.5685 0.121 Uiso 1 1 calc R U . . .
C70 C -0.0686(3) -0.3959(3) -0.6130(3) 0.0692(15) Uani 1 1 d . . . . .
H70A H -0.1128 -0.4054 -0.6499 0.083 Uiso 1 1 calc R U . . .
H70B H -0.0731 -0.4032 -0.5771 0.083 Uiso 1 1 calc R U . . .
C71 C -0.0196(3) -0.4575(4) -0.6105(3) 0.0828(18) Uani 1 1 d . . . . .
C72 C 0.0345(3) -0.4822(5) -0.5537(4) 0.108(3) Uani 1 1 d . . . . .
H72A H 0.0409 -0.4619 -0.5166 0.129 Uiso 1 1 calc R U . . .
C73 C 0.0798(6) -0.5386(7) -0.5530(7) 0.171(5) Uani 1 1 d . . . . .
H73A H 0.1157 -0.5569 -0.5151 0.205 Uiso 1 1 calc R U . . .
C74 C 0.0709(9) -0.5669(10) -0.6082(10) 0.216(9) Uani 1 1 d . . . . .
H74A H 0.1033 -0.6005 -0.6071 0.259 Uiso 1 1 calc R U . . .
C75 C 0.0158(8) -0.5463(7) -0.6641(7) 0.181(6) Uani 1 1 d . . . . .
H75A H 0.0084 -0.5695 -0.7006 0.218 Uiso 1 1 calc R U . . .
C76 C -0.0302(5) -0.4898(5) -0.6663(5) 0.126(3) Uani 1 1 d . . . . .
H76A H -0.0672 -0.4740 -0.7044 0.151 Uiso 1 1 calc R U . . .
C77 C -0.0440(4) -0.3019(5) -0.6727(4) 0.114(3) Uani 1 1 d . U . . .
H77A H 0.0022 -0.3138 -0.6612 0.137 Uiso 1 1 calc R U . . .
H77B H -0.0735 -0.3403 -0.7037 0.137 Uiso 1 1 calc R U . . .
C78 C -0.0610(3) -0.2268(5) -0.6997(3) 0.095(2) Uani 1 1 d . U . . .
H78A H -0.0624 -0.2278 -0.7389 0.114 Uiso 1 1 calc R U . . .
H78B H -0.0262 -0.1896 -0.6724 0.114 Uiso 1 1 calc R U . . .
N9 N 0.2230(11) -0.1191(13) 0.0469(8) 0.310(11) Uani 1 1 d . . . . .
C79 C 0.1884(7) -0.1453(10) -0.0655(7) 0.221(7) Uani 1 1 d . . . . .
H98A H 0.1900 -0.2011 -0.0711 0.331 Uiso 1 1 calc R U . . .
H98B H 0.2189 -0.1191 -0.0748 0.331 Uiso 1 1 calc R U . . .
H98C H 0.1431 -0.1264 -0.0930 0.331 Uiso 1 1 calc R U . . .
C80 C 0.2085(8) -0.1293(11) -0.0018(9) 0.192(6) Uani 1 1 d . . . . .
Cl1 Cl 0.28518(7) -0.03728(10) -0.14099(7) 0.0765(4) Uani 1 1 d . . . . .
O5 O 0.3155(4) -0.1096(4) -0.1384(4) 0.163(3) Uani 1 1 d . . . . .
O6 O 0.3059(4) -0.0090(4) -0.0800(2) 0.149(2) Uani 1 1 d . . . . .
O7 O 0.2993(3) 0.0205(3) -0.1755(3) 0.1154(17) Uani 1 1 d . . . . .
O8 O 0.2140(2) -0.0457(4) -0.1736(2) 0.1147(17) Uani 1 1 d . . . . .
Cl2 Cl 0.11557(13) -0.4010(2) -0.12112(12) 0.1390(10) Uani 1 1 d . . . . .
O9 O 0.1600(11) -0.3432(9) -0.0967(9) 0.379(11) Uani 1 1 d . . . . .
O10 O 0.0682(6) -0.3949(12) -0.1794(4) 0.385(11) Uani 1 1 d . . . . .
O11 O 0.1532(5) -0.4624(8) -0.1140(6) 0.285(6) Uani 1 1 d . . . . .
O12 O 0.0832(4) -0.4035(7) -0.0886(4) 0.231(5) Uani 1 1 d . . . . .
O13 O -0.2177(6) -1.0191(14) -0.2759(8) 0.259(12) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.110(3) . ?
Co1 O2 2.122(4) . ?
Co1 N3 2.202(5) . ?
Co1 N1 2.210(4) . ?
Co1 N2 2.304(5) . ?
Co1 N4 2.341(5) . ?
Co2 O4 2.114(3) . ?
Co2 O3 2.163(3) . ?
Co2 N5 2.217(4) . ?
Co2 N6 2.266(5) . ?
Co2 N7 2.267(5) . ?
Co2 N8 2.282(5) . ?
O1 C1 1.284(5) . ?
O2 C2 1.270(5) . ?
O3 C5 1.272(5) . ?
O4 C4 1.281(5) . ?
N1 C14 1.438(8) . ?
N1 C7 1.484(6) . ?
N1 C42 1.541(9) . ?
N2 C23 1.369(9) . ?
N2 C16 1.489(7) . ?
N2 C15 1.583(10) . ?
N3 C32 1.411(9) . ?
N3 C25 1.500(7) . ?
N3 C24 1.646(10) . ?
N4 C41 1.449(8) . ?
N4 C34 1.489(6) . ?
N4 C33 1.577(9) . ?
N5 C78 1.461(7) . ?
N5 C43 1.514(6) . ?
N5 C50 1.575(9) . ?
N6 C51 1.426(8) . ?
N6 C52 1.512(7) . ?
N6 C59 1.610(9) . ?
N7 C60 1.424(8) . ?
N7 C61 1.498(7) . ?
N7 C68 1.577(9) . ?
N8 C69 1.451(8) . ?
N8 C70 1.497(7) . ?
N8 C77 1.555(9) . ?
C1 C6 1.392(6) . ?
C1 C2 1.533(6) . ?
C2 C3 1.401(6) . ?
C3 C4 1.396(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.529(6) . ?
C5 C6 1.406(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.530(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.379(8) . ?
C8 C13 1.401(8) . ?
C9 C10 1.408(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.348(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.515(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.387(8) . ?
C17 C22 1.390(8) . ?
C18 C19 1.364(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.369(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.396(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.398(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.410(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.375(8) . ?
C26 C27 1.405(8) . ?
C27 C28 1.372(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.385(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.354(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.416(9) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.430(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.531(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.400(9) . ?
C35 C40 1.403(9) . ?
C36 C37 1.403(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.356(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.380(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.428(10) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.364(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.531(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.379(8) . ?
C44 C45 1.401(8) . ?
C45 C46 1.402(9) . ?
C45 H45A 0.9300 . ?
C46 C47 1.378(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.367(10) . ?
C47 H47A 0.9300 . ?
C48 C49 1.376(8) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C51 1.436(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.516(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.395(8) . ?
C53 C58 1.400(8) . ?
C54 C55 1.390(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.360(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.384(10) . ?
C56 H56A 0.9300 . ?
C57 C58 1.384(9) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.448(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.528(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.360(11) . ?
C62 C63 1.403(10) . ?
C63 C64 1.418(12) . ?
C63 H63A 0.9300 . ?
C64 C65 1.383(18) . ?
C64 H64A 0.9300 . ?
C65 C66 1.351(19) . ?
C65 H65A 0.9300 . ?
C66 C67 1.384(12) . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9300 . ?
C68 C69 1.388(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.519(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.383(9) . ?
C71 C76 1.404(10) . ?
C72 C73 1.411(13) . ?
C72 H72A 0.9300 . ?
C73 C74 1.380(19) . ?
C73 H73A 0.9300 . ?
C74 C75 1.360(19) . ?
C74 H74A 0.9300 . ?
C75 C76 1.410(12) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C77 C78 1.401(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
N9 C80 1.103(18) . ?
C79 C80 1.442(18) . ?
C79 H98A 0.9600 . ?
C79 H98B 0.9600 . ?
C79 H98C 0.9600 . ?
Cl1 O5 1.396(6) . ?
Cl1 O8 1.410(5) . ?
Cl1 O6 1.429(5) . ?
Cl1 O7 1.454(5) . ?
Cl2 O10 1.296(9) . ?
Cl2 O11 1.307(9) . ?
Cl2 O9 1.317(14) . ?
Cl2 O12 1.368(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 75.82(12) . . ?
O1 Co1 N3 128.70(17) . . ?
O2 Co1 N3 88.03(15) . . ?
O1 Co1 N1 93.75(15) . . ?
O2 Co1 N1 135.53(15) . . ?
N3 Co1 N1 128.39(15) . . ?
O1 Co1 N2 143.24(16) . . ?
O2 Co1 N2 85.27(15) . . ?
N3 Co1 N2 80.8(2) . . ?
N1 Co1 N2 77.97(19) . . ?
O1 Co1 N4 84.19(15) . . ?
O2 Co1 N4 140.08(15) . . ?
N3 Co1 N4 77.98(19) . . ?
N1 Co1 N4 79.15(17) . . ?
N2 Co1 N4 127.89(16) . . ?
O4 Co2 O3 75.38(12) . . ?
O4 Co2 N5 138.14(16) . . ?
O3 Co2 N5 87.54(14) . . ?
O4 Co2 N6 134.67(16) . . ?
O3 Co2 N6 87.08(14) . . ?
N5 Co2 N6 80.69(19) . . ?
O4 Co2 N7 86.05(15) . . ?
O3 Co2 N7 136.92(16) . . ?
N5 Co2 N7 128.97(16) . . ?
N6 Co2 N7 78.9(2) . . ?
O4 Co2 N8 88.26(16) . . ?
O3 Co2 N8 137.29(16) . . ?
N5 Co2 N8 78.85(17) . . ?
N6 Co2 N8 129.21(16) . . ?
N7 Co2 N8 79.0(2) . . ?
C1 O1 Co1 115.9(3) . . ?
C2 O2 Co1 117.1(3) . . ?
C5 O3 Co2 116.8(3) . . ?
C4 O4 Co2 117.4(3) . . ?
C14 N1 C7 113.4(5) . . ?
C14 N1 C42 109.6(6) . . ?
C7 N1 C42 107.5(4) . . ?
C14 N1 Co1 110.2(4) . . ?
C7 N1 Co1 108.9(3) . . ?
C42 N1 Co1 106.9(4) . . ?
C23 N2 C16 113.8(5) . . ?
C23 N2 C15 107.1(6) . . ?
C16 N2 C15 108.0(5) . . ?
C23 N2 Co1 108.4(5) . . ?
C16 N2 Co1 114.1(3) . . ?
C15 N2 Co1 104.9(4) . . ?
C32 N3 C25 117.3(6) . . ?
C32 N3 C24 107.4(6) . . ?
C25 N3 C24 108.9(4) . . ?
C32 N3 Co1 110.1(4) . . ?
C25 N3 Co1 110.5(3) . . ?
C24 N3 Co1 101.3(4) . . ?
C41 N4 C34 112.8(5) . . ?
C41 N4 C33 113.2(6) . . ?
C34 N4 C33 108.1(4) . . ?
C41 N4 Co1 106.2(4) . . ?
C34 N4 Co1 113.1(3) . . ?
C33 N4 Co1 103.1(4) . . ?
C78 N5 C43 113.9(5) . . ?
C78 N5 C50 110.8(5) . . ?
C43 N5 C50 108.9(4) . . ?
C78 N5 Co2 108.4(3) . . ?
C43 N5 Co2 109.8(3) . . ?
C50 N5 Co2 104.6(4) . . ?
C51 N6 C52 114.6(5) . . ?
C51 N6 C59 108.7(5) . . ?
C52 N6 C59 108.4(5) . . ?
C51 N6 Co2 105.5(4) . . ?
C52 N6 Co2 114.5(3) . . ?
C59 N6 Co2 104.6(4) . . ?
C60 N7 C61 113.5(5) . . ?
C60 N7 C68 108.0(5) . . ?
C61 N7 C68 109.3(5) . . ?
C60 N7 Co2 108.5(4) . . ?
C61 N7 Co2 112.6(3) . . ?
C68 N7 Co2 104.6(4) . . ?
C69 N8 C70 113.7(5) . . ?
C69 N8 C77 109.7(5) . . ?
C70 N8 C77 106.8(5) . . ?
C69 N8 Co2 107.3(4) . . ?
C70 N8 Co2 113.4(3) . . ?
C77 N8 Co2 105.7(3) . . ?
O1 C1 C6 125.4(4) . . ?
O1 C1 C2 115.2(4) . . ?
C6 C1 C2 119.4(4) . . ?
O2 C2 C3 125.0(4) . . ?
O2 C2 C1 114.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
O4 C4 C3 124.8(4) . . ?
O4 C4 C5 115.8(4) . . ?
C3 C4 C5 119.4(4) . . ?
O3 C5 C6 124.7(4) . . ?
O3 C5 C4 114.5(4) . . ?
C6 C5 C4 120.8(4) . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
N1 C7 C8 117.5(4) . . ?
N1 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
N1 C7 H7B 107.9 . . ?
C8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C9 C8 C13 117.7(5) . . ?
C9 C8 C7 120.2(6) . . ?
C13 C8 C7 122.0(5) . . ?
C8 C9 C10 121.6(7) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C11 C10 C9 119.3(7) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.3(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 120.8(7) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C15 C14 N1 114.1(6) . . ?
C15 C14 H14A 108.7 . . ?
N1 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
N1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 N2 116.8(7) . . ?
C14 C15 H15A 108.1 . . ?
N2 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
N2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
N2 C16 C17 115.8(4) . . ?
N2 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
N2 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C22 118.5(6) . . ?
C18 C17 C16 122.1(5) . . ?
C22 C17 C16 119.4(5) . . ?
C19 C18 C17 122.1(7) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 119.8(7) . . ?
C17 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
N2 C23 C24 110.3(7) . . ?
N2 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N2 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 N3 115.4(6) . . ?
C23 C24 H24A 108.4 . . ?
N3 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
N3 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
N3 C25 C26 118.0(4) . . ?
N3 C25 H25A 107.8 . . ?
C26 C25 H25A 107.8 . . ?
N3 C25 H25B 107.8 . . ?
C26 C25 H25B 107.8 . . ?
H25A C25 H25B 107.2 . . ?
C31 C26 C27 117.2(6) . . ?
C31 C26 C25 120.6(5) . . ?
C27 C26 C25 122.0(5) . . ?
C28 C27 C26 122.4(6) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.8(7) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C26 C31 C30 120.3(7) . . ?
C26 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
N3 C32 C33 109.9(6) . . ?
N3 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
N3 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 N4 116.0(6) . . ?
C32 C33 H33A 108.3 . . ?
N4 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
N4 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
N4 C34 C35 116.6(4) . . ?
N4 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
N4 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C36 C35 C40 119.6(6) . . ?
C36 C35 C34 120.4(6) . . ?
C40 C35 C34 120.0(6) . . ?
C35 C36 C37 119.1(8) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 122.8(8) . . ?
C37 C38 H38A 118.6 . . ?
C39 C38 H38A 118.6 . . ?
C38 C39 C40 117.5(9) . . ?
C38 C39 H39A 121.3 . . ?
C40 C39 H39A 121.3 . . ?
C35 C40 C39 120.4(8) . . ?
C35 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C42 C41 N4 115.7(6) . . ?
C42 C41 H41A 108.4 . . ?
N4 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N4 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 N1 117.2(6) . . ?
C41 C42 H42A 108.0 . . ?
N1 C42 H42A 108.0 . . ?
C41 C42 H42B 108.0 . . ?
N1 C42 H42B 108.0 . . ?
H42A C42 H42B 107.3 . . ?
N5 C43 C44 117.9(4) . . ?
N5 C43 H43A 107.8 . . ?
C44 C43 H43A 107.8 . . ?
N5 C43 H43B 107.8 . . ?
C44 C43 H43B 107.8 . . ?
H43A C43 H43B 107.2 . . ?
C49 C44 C45 118.2(6) . . ?
C49 C44 C43 121.2(5) . . ?
C45 C44 C43 120.4(6) . . ?
C44 C45 C46 119.6(7) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C46 121.0(7) . . ?
C48 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
C47 C48 C49 119.0(7) . . ?
C47 C48 H48A 120.5 . . ?
C49 C48 H48A 120.5 . . ?
C48 C49 C44 122.5(7) . . ?
C48 C49 H49A 118.8 . . ?
C44 C49 H49A 118.8 . . ?
C51 C50 N5 112.3(5) . . ?
C51 C50 H50A 109.1 . . ?
N5 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
N5 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
N6 C51 C50 111.7(6) . . ?
N6 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
N6 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
N6 C52 C53 116.6(4) . . ?
N6 C52 H52A 108.1 . . ?
C53 C52 H52A 108.1 . . ?
N6 C52 H52B 108.1 . . ?
C53 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C58 118.4(6) . . ?
C54 C53 C52 120.1(6) . . ?
C58 C53 C52 121.5(5) . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C56 C55 C54 120.8(7) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C55 C56 C57 119.6(7) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C56 C57 C58 120.8(7) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C57 C58 C53 120.0(6) . . ?
C57 C58 H58A 120.0 . . ?
C53 C58 H58A 120.0 . . ?
C60 C59 N6 114.0(6) . . ?
C60 C59 H59A 108.8 . . ?
N6 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
N6 C59 H59B 108.8 . . ?
H59A C59 H59B 107.6 . . ?
N7 C60 C59 108.8(6) . . ?
N7 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
N7 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
N7 C61 C62 118.1(4) . . ?
N7 C61 H61A 107.8 . . ?
C62 C61 H61A 107.8 . . ?
N7 C61 H61B 107.8 . . ?
C62 C61 H61B 107.8 . . ?
H61A C61 H61B 107.1 . . ?
C67 C62 C63 116.7(7) . . ?
C67 C62 C61 122.1(7) . . ?
C63 C62 C61 121.0(7) . . ?
C62 C63 C64 119.5(10) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C65 C64 C63 120.5(12) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C66 C65 C64 119.9(12) . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C67 118.9(14) . . ?
C65 C66 H66A 120.5 . . ?
C67 C66 H66A 120.5 . . ?
C62 C67 C66 124.5(11) . . ?
C62 C67 H67A 117.8 . . ?
C66 C67 H67A 117.8 . . ?
C69 C68 N7 114.3(5) . . ?
C69 C68 H68A 108.7 . . ?
N7 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
N7 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 N8 111.7(6) . . ?
C68 C69 H69A 109.3 . . ?
N8 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
N8 C69 H69B 109.3 . . ?
H69A C69 H69B 107.9 . . ?
N8 C70 C71 115.9(5) . . ?
N8 C70 H70A 108.3 . . ?
C71 C70 H70A 108.3 . . ?
N8 C70 H70B 108.3 . . ?
C71 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C72 C71 C76 120.4(7) . . ?
C72 C71 C70 120.2(7) . . ?
C76 C71 C70 119.4(6) . . ?
C71 C72 C73 118.8(10) . . ?
C71 C72 H72A 120.6 . . ?
C73 C72 H72A 120.6 . . ?
C74 C73 C72 120.2(12) . . ?
C74 C73 H73A 119.9 . . ?
C72 C73 H73A 119.9 . . ?
C75 C74 C73 121.2(12) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C74 C75 C76 119.7(13) . . ?
C74 C75 H75A 120.2 . . ?
C76 C75 H75A 120.2 . . ?
C71 C76 C75 119.4(10) . . ?
C71 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
C78 C77 N8 114.6(6) . . ?
C78 C77 H77A 108.6 . . ?
N8 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
N8 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 N5 112.1(5) . . ?
C77 C78 H78A 109.2 . . ?
N5 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
N5 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 H98A 109.5 . . ?
C80 C79 H98B 109.5 . . ?
H98A C79 H98B 109.5 . . ?
C80 C79 H98C 109.5 . . ?
H98A C79 H98C 109.5 . . ?
H98B C79 H98C 109.5 . . ?
N9 C80 C79 178(2) . . ?
O5 Cl1 O8 110.0(4) . . ?
O5 Cl1 O6 111.5(4) . . ?
O8 Cl1 O6 107.1(4) . . ?
O5 Cl1 O7 110.8(4) . . ?
O8 Cl1 O7 106.2(3) . . ?
O6 Cl1 O7 111.1(4) . . ?
O10 Cl2 O11 109.1(9) . . ?
O10 Cl2 O9 117.4(12) . . ?
O11 Cl2 O9 103.2(10) . . ?
O10 Cl2 O12 106.0(7) . . ?
O11 Cl2 O12 115.2(8) . . ?
O9 Cl2 O12 106.4(9) . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.077



# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.500 403.1 16.1
2 0.697 0.237 0.436 19.1 -0.1
3 0.500 0.500 0.000 403.1 16.3
4 0.697 0.263 0.936 19.1 0.1
5 0.303 0.737 0.064 19.1 -0.1
6 0.303 0.763 0.564 19.1 0.0
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1945278'
loop_
_audit_author_name
_audit_author_address
'Xiao-Quan Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C173 H208 Cl6 Co4 N22 O28'
_chemical_formula_weight         3492.03

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.947(5)
_cell_length_b                   16.237(4)
_cell_length_c                   31.011(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.933(12)
_cell_angle_gamma                90
_cell_volume                     8651(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    25005
_cell_measurement_theta_min      2.0556
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             3667
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6 was used for absorption correction.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            70192
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19757
_reflns_number_gt                16507
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1074P)²+8.0444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19757
_refine_ls_number_parameters     1067
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.016
_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 0.01531(2) 0.02348(2) -0.14835(2) 0.02135(10) Uani 1 1 d . . . . .
Co2 Co 0.40785(2) -0.05224(2) -0.18004(2) 0.02121(10) Uani 1 1 d . . . . .
O1 O 0.09149(11) 0.08248(12) -0.17231(7) 0.0259(4) Uani 1 1 d . . . . .
O2 O 0.10579(11) -0.06160(12) -0.13234(7) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.31684(11) 0.03207(12) -0.19566(7) 0.0259(4) Uani 1 1 d . . . . .
O4 O 0.33697(10) -0.10533(12) -0.15002(7) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.20594(13) 0.15000(13) -0.19718(9) 0.0375(5) Uani 1 1 d . . . . .
O6 O 0.23543(13) -0.16587(13) -0.11302(8) 0.0357(5) Uani 1 1 d . . . . .
N1 N -0.04804(13) -0.06790(15) -0.12435(8) 0.0258(5) Uani 1 1 d . . . . .
N2 N -0.07232(13) -0.01213(15) -0.21750(8) 0.0248(5) Uani 1 1 d . . . . .
N3 N -0.05391(12) 0.13821(15) -0.16372(8) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.05335(13) 0.06643(14) -0.07623(8) 0.0231(4) Uani 1 1 d . . . . .
N5 N 0.41854(13) -0.17887(15) -0.20075(8) 0.0260(5) Uani 1 1 d . . . . .
N6 N 0.50838(12) -0.09291(15) -0.11168(8) 0.0250(5) Uani 1 1 d . . . . .
N7 N 0.48693(13) 0.05355(15) -0.16674(9) 0.0287(5) Uani 1 1 d . . . . .
N8 N 0.40121(13) -0.03274(16) -0.25490(9) 0.0284(5) Uani 1 1 d . . . . .
C1 C 0.15093(14) 0.04185(16) -0.16796(9) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.15926(14) -0.04242(16) -0.14454(9) 0.0207(5) Uani 1 1 d . . . . .
C3 C 0.22445(15) -0.09144(17) -0.13649(10) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.27763(14) -0.06552(17) -0.15395(9) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.26744(14) 0.01713(16) -0.17912(9) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.20813(15) 0.07019(17) -0.18188(10) 0.0249(5) Uani 1 1 d . . . . .
C7 C -0.12874(15) -0.06353(19) -0.16176(10) 0.0284(6) Uani 1 1 d . . . . .
H7A H -0.1525 -0.0122 -0.1588 0.034 Uiso 1 1 calc R U . . .
H7B H -0.1590 -0.1085 -0.1576 0.034 Uiso 1 1 calc R U . . .
C8 C -0.12988(16) -0.06875(19) -0.21127(10) 0.0287(6) Uani 1 1 d . . . . .
H8A H -0.1186 -0.1249 -0.2170 0.034 Uiso 1 1 calc R U . . .
H8B H -0.1817 -0.0553 -0.2348 0.034 Uiso 1 1 calc R U . . .
C9 C -0.10882(16) 0.06621(19) -0.24092(10) 0.0287(6) Uani 1 1 d . . . . .
H9A H -0.1567 0.0542 -0.2686 0.034 Uiso 1 1 calc R U . . .
H9B H -0.0740 0.0946 -0.2516 0.034 Uiso 1 1 calc R U . . .
C10 C -0.12668(15) 0.12194(19) -0.20740(10) 0.0273(6) Uani 1 1 d . . . . .
H10A H -0.1483 0.1736 -0.2232 0.033 Uiso 1 1 calc R U . . .
H10B H -0.1649 0.0958 -0.1987 0.033 Uiso 1 1 calc R U . . .
C11 C -0.06826(15) 0.15036(18) -0.12067(10) 0.0268(5) Uani 1 1 d . . . . .
H11A H -0.1054 0.1097 -0.1200 0.032 Uiso 1 1 calc R U . . .
H11B H -0.0902 0.2046 -0.1215 0.032 Uiso 1 1 calc R U . . .
C12 C 0.00799(16) 0.14188(18) -0.07598(10) 0.0283(6) Uani 1 1 d . . . . .
H12A H 0.0399 0.1901 -0.0731 0.034 Uiso 1 1 calc R U . . .
H12B H -0.0035 0.1402 -0.0483 0.034 Uiso 1 1 calc R U . . .
C13 C 0.03898(16) -0.00260(19) -0.04926(10) 0.0287(6) Uani 1 1 d . . . . .
H13A H 0.0426 0.0177 -0.0190 0.034 Uiso 1 1 calc R U . . .
H13B H 0.0786 -0.0445 -0.0429 0.034 Uiso 1 1 calc R U . . .
C14 C -0.04096(16) -0.04033(18) -0.07703(10) 0.0267(6) Uani 1 1 d . . . . .
H14A H -0.0481 -0.0869 -0.0597 0.032 Uiso 1 1 calc R U . . .
H14B H -0.0810 0.0001 -0.0810 0.032 Uiso 1 1 calc R U . . .
C15 C -0.01340(16) -0.15218(18) -0.12030(11) 0.0294(6) Uani 1 1 d . . . . .
H15A H 0.0404 -0.1495 -0.0971 0.035 Uiso 1 1 calc R U . . .
H15B H -0.0131 -0.1658 -0.1507 0.035 Uiso 1 1 calc R U . . .
C16 C -0.05229(18) -0.2224(2) -0.10637(12) 0.0344(6) Uani 1 1 d . . . . .
C17 C -0.1159(2) -0.2637(2) -0.14031(14) 0.0425(8) Uani 1 1 d . . . . .
H17A H -0.1379 -0.2452 -0.1716 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1468(3) -0.3328(3) -0.12763(19) 0.0594(12) Uani 1 1 d . . . . .
H18A H -0.1894 -0.3599 -0.1504 0.071 Uiso 1 1 calc R U . . .
C19 C -0.1144(4) -0.3608(3) -0.0816(2) 0.0757(16) Uani 1 1 d . . . . .
H19A H -0.1348 -0.4072 -0.0734 0.091 Uiso 1 1 calc R U . . .
C20 C -0.0519(4) -0.3206(3) -0.04769(19) 0.0796(17) Uani 1 1 d . . . . .
H20A H -0.0302 -0.3398 -0.0165 0.095 Uiso 1 1 calc R U . . .
C21 C -0.0209(3) -0.2507(3) -0.06001(15) 0.0549(10) Uani 1 1 d . . . . .
H21A H 0.0210 -0.2232 -0.0368 0.066 Uiso 1 1 calc R U . . .
C22 C -0.03253(16) -0.05332(18) -0.24445(10) 0.0270(6) Uani 1 1 d . . . . .
H22A H -0.0053 -0.1013 -0.2265 0.032 Uiso 1 1 calc R U . . .
H22B H 0.0064 -0.0158 -0.2457 0.032 Uiso 1 1 calc R U . . .
C23 C -0.08380(16) -0.08053(19) -0.29483(10) 0.0291(6) Uani 1 1 d . . . . .
C24 C -0.1000(2) -0.0276(2) -0.33274(12) 0.0382(7) Uani 1 1 d . . . . .
H24A H -0.0801 0.0257 -0.3272 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1455(2) -0.0528(2) -0.37876(12) 0.0449(8) Uani 1 1 d . . . . .
H25A H -0.1566 -0.0164 -0.4039 0.054 Uiso 1 1 calc R U . . .
C26 C -0.1745(2) -0.1320(3) -0.38752(13) 0.0464(9) Uani 1 1 d . . . . .
H26A H -0.2053 -0.1489 -0.4185 0.056 Uiso 1 1 calc R U . . .
C27 C -0.15768(19) -0.1861(2) -0.35002(13) 0.0395(7) Uani 1 1 d . . . . .
H27A H -0.1770 -0.2396 -0.3557 0.047 Uiso 1 1 calc R U . . .
C28 C -0.11196(18) -0.1605(2) -0.30394(12) 0.0335(6) Uani 1 1 d . . . . .
H28A H -0.1000 -0.1974 -0.2789 0.040 Uiso 1 1 calc R U . . .
C29 C -0.01111(15) 0.21078(17) -0.17173(10) 0.0270(5) Uani 1 1 d . . . . .
H29A H -0.0061 0.2019 -0.2012 0.032 Uiso 1 1 calc R U . . .
H29B H 0.0410 0.2118 -0.1463 0.032 Uiso 1 1 calc R U . . .
C30 C -0.04777(16) 0.29421(18) -0.17409(11) 0.0286(6) Uani 1 1 d . . . . .
C31 C -0.0294(2) 0.3418(2) -0.13360(13) 0.0402(7) Uani 1 1 d . . . . .
H31A H 0.0054 0.3210 -0.1044 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0610(2) 0.4189(2) -0.13527(15) 0.0478(8) Uani 1 1 d . . . . .
H32A H -0.0480 0.4491 -0.1075 0.057 Uiso 1 1 calc R U . . .
C33 C -0.1122(2) 0.4512(2) -0.17850(16) 0.0478(9) Uani 1 1 d . . . . .
H33A H -0.1338 0.5031 -0.1800 0.057 Uiso 1 1 calc R U . . .
C34 C -0.1307(2) 0.4057(2) -0.21937(14) 0.0460(8) Uani 1 1 d . . . . .
H34A H -0.1649 0.4272 -0.2485 0.055 Uiso 1 1 calc R U . . .
C35 C -0.09893(19) 0.3281(2) -0.21743(12) 0.0366(7) Uani 1 1 d . . . . .
H35A H -0.1118 0.2982 -0.2453 0.044 Uiso 1 1 calc R U . . .
C36 C 0.13893(15) 0.08455(18) -0.05675(10) 0.0261(5) Uani 1 1 d . . . . .
H36A H 0.1658 0.0335 -0.0564 0.031 Uiso 1 1 calc R U . . .
H36B H 0.1474 0.1217 -0.0786 0.031 Uiso 1 1 calc R U . . .
C37 C 0.17619(15) 0.12160(19) -0.00793(10) 0.0289(6) Uani 1 1 d . . . . .
C38 C 0.20051(17) 0.0733(2) 0.03293(11) 0.0363(7) Uani 1 1 d . . . . .
H38A H 0.1940 0.0165 0.0304 0.044 Uiso 1 1 calc R U . . .
C39 C 0.23479(18) 0.1105(3) 0.07785(12) 0.0453(9) Uani 1 1 d . . . . .
H39A H 0.2508 0.0783 0.1051 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2447(2) 0.1940(3) 0.08174(14) 0.0541(10) Uani 1 1 d . . . . .
H40A H 0.2670 0.2184 0.1117 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2220(2) 0.2420(3) 0.04173(15) 0.0567(11) Uani 1 1 d . . . . .
H41A H 0.2294 0.2987 0.0445 0.068 Uiso 1 1 calc R U . . .
C42 C 0.1882(2) 0.2059(2) -0.00280(13) 0.0445(8) Uani 1 1 d . . . . .
H42A H 0.1732 0.2388 -0.0298 0.053 Uiso 1 1 calc R U . . .
C43 C 0.47337(17) -0.22275(19) -0.15686(11) 0.0308(6) Uani 1 1 d . . . . .
H43A H 0.4948 -0.2705 -0.1659 0.037 Uiso 1 1 calc R U . . .
H43B H 0.4452 -0.2418 -0.1389 0.037 Uiso 1 1 calc R U . . .
C44 C 0.53881(16) -0.16657(19) -0.12604(10) 0.0299(6) Uani 1 1 d . . . . .
H44A H 0.5734 -0.1962 -0.0979 0.036 Uiso 1 1 calc R U . . .
H44B H 0.5686 -0.1497 -0.1434 0.036 Uiso 1 1 calc R U . . .
C45 C 0.56797(16) -0.0257(2) -0.09622(10) 0.0309(6) Uani 1 1 d . . . . .
H45A H 0.6192 -0.0495 -0.0790 0.037 Uiso 1 1 calc R U . . .
H45B H 0.5580 0.0111 -0.0748 0.037 Uiso 1 1 calc R U . . .
C46 C 0.56670(16) 0.0226(2) -0.13784(11) 0.0311(6) Uani 1 1 d . . . . .
H46A H 0.6025 0.0686 -0.1266 0.037 Uiso 1 1 calc R U . . .
H46B H 0.5833 -0.0122 -0.1572 0.037 Uiso 1 1 calc R U . . .
C47 C 0.48181(18) 0.08525(19) -0.21353(11) 0.0319(6) Uani 1 1 d . . . . .
H47A H 0.5291 0.1149 -0.2085 0.038 Uiso 1 1 calc R U . . .
H47B H 0.4385 0.1233 -0.2271 0.038 Uiso 1 1 calc R U . . .
C48 C 0.47067(17) 0.01491(19) -0.24769(11) 0.0313(6) Uani 1 1 d . . . . .
H48A H 0.4658 0.0366 -0.2780 0.038 Uiso 1 1 calc R U . . .
H48B H 0.5159 -0.0208 -0.2352 0.038 Uiso 1 1 calc R U . . .
C49 C 0.40665(17) -0.11567(19) -0.27469(10) 0.0308(6) Uani 1 1 d . . . . .
H49A H 0.3547 -0.1374 -0.2926 0.037 Uiso 1 1 calc R U . . .
H49B H 0.4315 -0.1100 -0.2962 0.037 Uiso 1 1 calc R U . . .
C50 C 0.45246(16) -0.17452(19) -0.23570(10) 0.0289(6) Uani 1 1 d . . . . .
H50A H 0.4518 -0.2287 -0.2490 0.035 Uiso 1 1 calc R U . . .
H50B H 0.5061 -0.1563 -0.2201 0.035 Uiso 1 1 calc R U . . .
C51 C 0.33965(15) -0.21926(18) -0.22125(10) 0.0257(5) Uani 1 1 d . . . . .
H51A H 0.3028 -0.1812 -0.2435 0.031 Uiso 1 1 calc R U . . .
H51B H 0.3239 -0.2280 -0.1956 0.031 Uiso 1 1 calc R U . . .
C52 C 0.33345(15) -0.30031(18) -0.24643(10) 0.0273(6) Uani 1 1 d . . . . .
C53 C 0.35305(18) -0.3742(2) -0.22067(11) 0.0341(6) Uani 1 1 d . . . . .
H53A H 0.3716 -0.3729 -0.1877 0.041 Uiso 1 1 calc R U . . .
C54 C 0.34502(19) -0.4493(2) -0.24381(13) 0.0388(7) Uani 1 1 d . . . . .
H54A H 0.3581 -0.4979 -0.2263 0.047 Uiso 1 1 calc R U . . .
C55 C 0.31764(18) -0.4520(2) -0.29268(13) 0.0383(7) Uani 1 1 d . . . . .
H55A H 0.3128 -0.5023 -0.3080 0.046 Uiso 1 1 calc R U . . .
C56 C 0.29741(18) -0.3799(2) -0.31899(12) 0.0370(7) Uani 1 1 d . . . . .
H56A H 0.2790 -0.3818 -0.3519 0.044 Uiso 1 1 calc R U . . .
C57 C 0.30478(16) -0.3046(2) -0.29599(11) 0.0313(6) Uani 1 1 d . . . . .
H57A H 0.2904 -0.2564 -0.3138 0.038 Uiso 1 1 calc R U . . .
C58 C 0.48527(15) -0.11095(18) -0.07181(9) 0.0252(5) Uani 1 1 d . . . . .
H58A H 0.4491 -0.1568 -0.0812 0.030 Uiso 1 1 calc R U . . .
H58B H 0.4578 -0.0635 -0.0675 0.030 Uiso 1 1 calc R U . . .
C59 C 0.55200(16) -0.13142(19) -0.02439(10) 0.0272(6) Uani 1 1 d . . . . .
C60 C 0.59080(17) -0.0697(2) 0.00862(10) 0.0318(6) Uani 1 1 d . . . . .
H60A H 0.5755 -0.0151 0.0015 0.038 Uiso 1 1 calc R U . . .
C61 C 0.65146(19) -0.0888(2) 0.05167(11) 0.0412(8) Uani 1 1 d . . . . .
H61A H 0.6768 -0.0470 0.0731 0.049 Uiso 1 1 calc R U . . .
C62 C 0.67439(19) -0.1687(3) 0.06287(12) 0.0446(8) Uani 1 1 d . . . . .
H62A H 0.7157 -0.1811 0.0917 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6361(2) -0.2311(2) 0.03128(12) 0.0428(8) Uani 1 1 d . . . . .
H63A H 0.6514 -0.2855 0.0391 0.051 Uiso 1 1 calc R U . . .
C64 C 0.57514(19) -0.2127(2) -0.01201(11) 0.0335(6) Uani 1 1 d . . . . .
H64A H 0.5494 -0.2550 -0.0330 0.040 Uiso 1 1 calc R U . . .
C65 C 0.46090(16) 0.11624(18) -0.14078(10) 0.0275(5) Uani 1 1 d . . . . .
H65A H 0.4435 0.0865 -0.1199 0.033 Uiso 1 1 calc R U . . .
H65B H 0.4158 0.1442 -0.1642 0.033 Uiso 1 1 calc R U . . .
C66 C 0.51758(16) 0.18158(18) -0.11132(10) 0.0280(6) Uani 1 1 d . . . . .
C67 C 0.5538(2) 0.2365(2) -0.13028(12) 0.0389(7) Uani 1 1 d . . . . .
H67A H 0.5453 0.2319 -0.1620 0.047 Uiso 1 1 calc R U . . .
C68 C 0.6021(2) 0.2974(3) -0.10230(13) 0.0502(9) Uani 1 1 d . . . . .
H68A H 0.6271 0.3324 -0.1151 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6139(2) 0.3071(2) -0.05535(14) 0.0500(9) Uani 1 1 d . . . . .
H69A H 0.6465 0.3486 -0.0368 0.060 Uiso 1 1 calc R U . . .
C70 C 0.5772(2) 0.2549(2) -0.03626(12) 0.0438(8) Uani 1 1 d . . . . .
H70A H 0.5838 0.2618 -0.0050 0.053 Uiso 1 1 calc R U . . .
C71 C 0.52991(19) 0.1916(2) -0.06414(11) 0.0352(6) Uani 1 1 d . . . . .
H71A H 0.5063 0.1556 -0.0509 0.042 Uiso 1 1 calc R U . . .
C72 C 0.32725(16) 0.00947(19) -0.28738(10) 0.0294(6) Uani 1 1 d . . . . .
H72A H 0.3276 0.0651 -0.2759 0.035 Uiso 1 1 calc R U . . .
H72B H 0.2837 -0.0193 -0.2856 0.035 Uiso 1 1 calc R U . . .
C73 C 0.3140(2) 0.0138(2) -0.33898(12) 0.0395(8) Uani 1 1 d . . . . .
C74 C 0.2674(2) -0.0464(3) -0.37156(13) 0.0506(10) Uani 1 1 d . . . . .
H74A H 0.2449 -0.0881 -0.3610 0.061 Uiso 1 1 calc R U . . .
C75 C 0.2547(3) -0.0444(3) -0.41873(15) 0.0725(16) Uani 1 1 d . . . . .
H75A H 0.2240 -0.0848 -0.4393 0.087 Uiso 1 1 calc R U . . .
C76 C 0.2860(4) 0.0150(4) -0.43552(17) 0.0790(18) Uani 1 1 d . . . . .
H76A H 0.2772 0.0152 -0.4674 0.095 Uiso 1 1 calc R U . . .
C77 C 0.3313(3) 0.0758(4) -0.40486(19) 0.0722(16) Uani 1 1 d . . . . .
H77A H 0.3532 0.1167 -0.4164 0.087 Uiso 1 1 calc R U . . .
C78 C 0.3449(2) 0.0764(3) -0.35614(15) 0.0531(10) Uani 1 1 d . . . . .
H78A H 0.3740 0.1183 -0.3361 0.064 Uiso 1 1 calc R U . . .
C79 C 0.2640(3) -0.1549(3) -0.06205(15) 0.0594(11) Uani 1 1 d . . . . .
H79A H 0.2664 -0.2074 -0.0472 0.089 Uiso 1 1 calc R U . . .
H79B H 0.2294 -0.1192 -0.0554 0.089 Uiso 1 1 calc R U . . .
H79C H 0.3150 -0.1309 -0.0498 0.089 Uiso 1 1 calc R U . . .
C80 C 0.1771(2) 0.1584(2) -0.24544(15) 0.0506(9) Uani 1 1 d . . . . .
H80A H 0.1834 0.2144 -0.2532 0.076 Uiso 1 1 calc R U . . .
H80B H 0.1228 0.1443 -0.2596 0.076 Uiso 1 1 calc R U . . .
H80C H 0.2048 0.1224 -0.2575 0.076 Uiso 1 1 calc R U . . .
N9 N -0.3007(3) -0.0348(3) -0.3423(2) 0.0839(13) Uani 1 1 d . . . . .
C81 C -0.3509(3) -0.1847(3) -0.35329(16) 0.0620(12) Uani 1 1 d . . . . .
H81A H -0.3865 -0.1909 -0.3388 0.093 Uiso 1 1 calc R U . . .
H81B H -0.3083 -0.2224 -0.3389 0.093 Uiso 1 1 calc R U . . .
H81C H -0.3774 -0.1961 -0.3867 0.093 Uiso 1 1 calc R U . . .
C82 C -0.3220(3) -0.1025(3) -0.34654(16) 0.0582(10) Uani 1 1 d . . . . .
N10 N 0.0474(4) -0.2833(3) -0.19615(19) 0.0906(15) Uani 1 1 d . . . . .
C83 C 0.1155(5) -0.3208(4) -0.1078(2) 0.097(2) Uani 1 1 d . . . . .
H83A H 0.0806 -0.3544 -0.1002 0.146 Uiso 1 1 calc R U . . .
H83B H 0.1279 -0.2719 -0.0887 0.146 Uiso 1 1 calc R U . . .
H83C H 0.1623 -0.3511 -0.1016 0.146 Uiso 1 1 calc R U . . .
C84 C 0.0795(4) -0.2991(3) -0.1564(2) 0.0706(13) Uani 1 1 d . . . . .
N11 N 0.6032(6) -0.4615(7) 0.0067(3) 0.167(4) Uani 1 1 d . . . . .
C85 C 0.4904(5) -0.4691(9) -0.0811(4) 0.199(5) Uani 1 1 d . U . . .
H85A H 0.5119 -0.4853 -0.1028 0.298 Uiso 1 1 d R U . . .
H85B H 0.4667 -0.4158 -0.0899 0.298 Uiso 1 1 d R U . . .
H85C H 0.4519 -0.5085 -0.0821 0.298 Uiso 1 1 d R U . . .
C86 C 0.5534(5) -0.4648(6) -0.0317(4) 0.127(3) Uani 1 1 d . . . . .
Cl1 Cl 0.19289(5) -0.31490(6) -0.45538(3) 0.0458(2) Uani 1 1 d . . . . .
O7 O 0.26072(17) -0.3648(2) -0.44374(12) 0.0635(8) Uani 1 1 d . . . . .
O8 O 0.1789(2) -0.2671(3) -0.49668(13) 0.0962(15) Uani 1 1 d . . . . .
O9 O 0.2057(2) -0.2603(2) -0.41619(13) 0.0736(9) Uani 1 1 d . . . . .
O10 O 0.12699(18) -0.3656(2) -0.46330(12) 0.0647(8) Uani 1 1 d . . . . .
Cl2 Cl 0.34764(4) -0.69461(5) -0.26952(3) 0.03518(17) Uani 1 1 d . . . . .
O11 O 0.3374(3) -0.7781(2) -0.2826(2) 0.1128(17) Uani 1 1 d . . . . .
O12 O 0.41723(16) -0.6829(3) -0.22790(10) 0.0933(15) Uani 1 1 d . . . . .
O13 O 0.35262(16) -0.6480(2) -0.30716(9) 0.0547(7) Uani 1 1 d . . . . .
O14 O 0.28269(14) -0.66584(19) -0.26166(10) 0.0505(7) Uani 1 1 d . . . . .
Cl3 Cl 0.3640(3) -0.2869(3) -0.09975(17) 0.1232(13) Uani 0.5 1 d D . P . .
Cl4 Cl 0.2976(3) -0.4226(3) -0.0793(2) 0.1516(19) Uani 0.5 1 d D . P . .
C87 C 0.2818(10) -0.3556(10) -0.1261(6) 0.147(7) Uani 0.5 1 d D U P . .
H87A H 0.2328 -0.3264 -0.1355 0.176 Uiso 0.5 1 calc R U P . .
H87B H 0.2823 -0.3843 -0.1534 0.176 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.092(2) . ?
Co1 O1 2.1112(19) . ?
Co1 N4 2.156(2) . ?
Co1 N2 2.165(2) . ?
Co1 N3 2.211(2) . ?
Co1 N1 2.225(2) . ?
Co2 O3 2.0924(19) . ?
Co2 O4 2.1137(19) . ?
Co2 N5 2.189(2) . ?
Co2 N7 2.201(2) . ?
Co2 N6 2.270(2) . ?
Co2 N8 2.293(2) . ?
O1 C1 1.262(3) . ?
O2 C2 1.261(3) . ?
O3 C5 1.266(3) . ?
O4 C4 1.258(3) . ?
O5 C80 1.367(5) . ?
O5 C6 1.375(3) . ?
O6 C3 1.381(3) . ?
O6 C79 1.450(5) . ?
N1 C7 1.481(3) . ?
N1 C14 1.485(3) . ?
N1 C15 1.500(4) . ?
N2 C9 1.483(4) . ?
N2 C22 1.498(3) . ?
N2 C8 1.500(3) . ?
N3 C11 1.484(3) . ?
N3 C10 1.494(3) . ?
N3 C29 1.509(4) . ?
N4 C13 1.491(4) . ?
N4 C12 1.498(3) . ?
N4 C36 1.502(3) . ?
N5 C50 1.476(3) . ?
N5 C43 1.499(4) . ?
N5 C51 1.506(3) . ?
N6 C44 1.476(4) . ?
N6 C45 1.497(4) . ?
N6 C58 1.504(3) . ?
N7 C46 1.482(4) . ?
N7 C47 1.504(4) . ?
N7 C65 1.504(4) . ?
N8 C48 1.460(4) . ?
N8 C49 1.501(4) . ?
N8 C72 1.503(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.526(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.523(4) . ?
C5 C6 1.390(4) . ?
C7 C8 1.529(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.520(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.529(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.382(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.396(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.404(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.517(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.382(5) . ?
C23 C28 1.387(4) . ?
C24 C25 1.382(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.510(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.388(5) . ?
C30 C35 1.396(4) . ?
C31 C32 1.381(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.388(5) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.500(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.386(5) . ?
C37 C38 1.393(4) . ?
C38 C39 1.402(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.366(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.372(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.384(5) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.511(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.502(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.511(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.498(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.509(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.399(4) . ?
C52 C53 1.402(4) . ?
C53 C54 1.391(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.380(5) . ?
C54 H54A 0.9300 . ?
C55 C56 1.384(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.393(5) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C59 1.518(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C64 1.393(4) . ?
C59 C60 1.399(4) . ?
C60 C61 1.380(4) . ?
C60 H60A 0.9300 . ?
C61 C62 1.366(5) . ?
C61 H61A 0.9300 . ?
C62 C63 1.383(6) . ?
C62 H62A 0.9300 . ?
C63 C64 1.385(4) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.512(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C71 1.390(4) . ?
C66 C67 1.397(4) . ?
C67 C68 1.378(5) . ?
C67 H67A 0.9300 . ?
C68 C69 1.385(6) . ?
C68 H68A 0.9300 . ?
C69 C70 1.379(5) . ?
C69 H69A 0.9300 . ?
C70 C71 1.397(5) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 C73 1.513(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C78 1.385(5) . ?
C73 C74 1.417(6) . ?
C74 C75 1.379(6) . ?
C74 H74A 0.9300 . ?
C75 C76 1.345(8) . ?
C75 H75A 0.9300 . ?
C76 C77 1.389(9) . ?
C76 H76A 0.9300 . ?
C77 C78 1.422(6) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
N9 C82 1.158(6) . ?
C81 C82 1.425(7) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
N10 C84 1.149(7) . ?
C83 C84 1.412(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
N11 C86 1.168(11) . ?
C85 C86 1.494(13) . ?
C85 H85A 0.9602 . ?
C85 H85B 0.9601 . ?
C85 H85C 0.9599 . ?
Cl1 O8 1.424(3) . ?
Cl1 O10 1.428(3) . ?
Cl1 O7 1.430(3) . ?
Cl1 O9 1.439(3) . ?
Cl2 O11 1.405(4) . ?
Cl2 O12 1.416(3) . ?
Cl2 O13 1.427(3) . ?
Cl2 O14 1.430(2) . ?
Cl3 C87 1.808(15) . ?
Cl4 C87 1.734(14) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?

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 O1 76.69(7) . . ?
O2 Co1 N4 94.89(8) . . ?
O1 Co1 N4 103.83(8) . . ?
O2 Co1 N2 105.56(9) . . ?
O1 Co1 N2 97.19(8) . . ?
N4 Co1 N2 153.54(8) . . ?
O2 Co1 N3 163.67(8) . . ?
O1 Co1 N3 88.46(8) . . ?
N4 Co1 N3 81.93(9) . . ?
N2 Co1 N3 82.77(9) . . ?
O2 Co1 N1 89.07(8) . . ?
O1 Co1 N1 164.94(8) . . ?
N4 Co1 N1 81.96(9) . . ?
N2 Co1 N1 81.76(9) . . ?
N3 Co1 N1 106.23(9) . . ?
O3 Co2 O4 75.76(7) . . ?
O3 Co2 N5 135.71(8) . . ?
O4 Co2 N5 84.30(8) . . ?
O3 Co2 N7 87.84(8) . . ?
O4 Co2 N7 138.11(9) . . ?
N5 Co2 N7 130.41(9) . . ?
O3 Co2 N6 133.75(8) . . ?
O4 Co2 N6 84.77(8) . . ?
N5 Co2 N6 81.71(9) . . ?
N7 Co2 N6 79.34(9) . . ?
O3 Co2 N8 89.26(8) . . ?
O4 Co2 N8 136.74(8) . . ?
N5 Co2 N8 78.76(9) . . ?
N7 Co2 N8 79.90(10) . . ?
N6 Co2 N8 130.69(8) . . ?
C1 O1 Co1 115.90(17) . . ?
C2 O2 Co1 116.57(17) . . ?
C5 O3 Co2 117.31(17) . . ?
C4 O4 Co2 117.11(17) . . ?
C80 O5 C6 114.3(3) . . ?
C3 O6 C79 111.8(3) . . ?
C7 N1 C14 113.1(2) . . ?
C7 N1 C15 112.3(2) . . ?
C14 N1 C15 109.8(2) . . ?
C7 N1 Co1 103.32(17) . . ?
C14 N1 Co1 107.02(17) . . ?
C15 N1 Co1 110.96(16) . . ?
C9 N2 C22 110.5(2) . . ?
C9 N2 C8 112.0(2) . . ?
C22 N2 C8 111.2(2) . . ?
C9 N2 Co1 105.10(17) . . ?
C22 N2 Co1 108.40(16) . . ?
C8 N2 Co1 109.37(16) . . ?
C11 N3 C10 113.0(2) . . ?
C11 N3 C29 111.0(2) . . ?
C10 N3 C29 110.1(2) . . ?
C11 N3 Co1 103.60(16) . . ?
C10 N3 Co1 106.46(17) . . ?
C29 N3 Co1 112.48(15) . . ?
C13 N4 C12 111.8(2) . . ?
C13 N4 C36 110.1(2) . . ?
C12 N4 C36 111.2(2) . . ?
C13 N4 Co1 106.18(16) . . ?
C12 N4 Co1 109.15(16) . . ?
C36 N4 Co1 108.22(16) . . ?
C50 N5 C43 109.9(2) . . ?
C50 N5 C51 111.9(2) . . ?
C43 N5 C51 111.2(2) . . ?
C50 N5 Co2 107.04(17) . . ?
C43 N5 Co2 107.12(17) . . ?
C51 N5 Co2 109.56(16) . . ?
C44 N6 C45 110.5(2) . . ?
C44 N6 C58 112.1(2) . . ?
C45 N6 C58 108.7(2) . . ?
C44 N6 Co2 103.57(16) . . ?
C45 N6 Co2 108.03(17) . . ?
C58 N6 Co2 113.82(15) . . ?
C46 N7 C47 109.5(2) . . ?
C46 N7 C65 112.7(2) . . ?
C47 N7 C65 112.5(2) . . ?
C46 N7 Co2 106.80(18) . . ?
C47 N7 Co2 108.93(18) . . ?
C65 N7 Co2 106.12(16) . . ?
C48 N8 C49 109.0(2) . . ?
C48 N8 C72 112.7(2) . . ?
C49 N8 C72 109.9(2) . . ?
C48 N8 Co2 104.89(18) . . ?
C49 N8 Co2 107.83(17) . . ?
C72 N8 Co2 112.29(17) . . ?
O1 C1 C6 124.5(2) . . ?
O1 C1 C2 115.4(2) . . ?
C6 C1 C2 120.2(2) . . ?
O2 C2 C3 124.5(2) . . ?
O2 C2 C1 115.4(2) . . ?
C3 C2 C1 120.1(2) . . ?
O6 C3 C4 119.7(2) . . ?
O6 C3 C2 121.1(2) . . ?
C4 C3 C2 119.1(2) . . ?
O4 C4 C3 124.7(2) . . ?
O4 C4 C5 114.7(2) . . ?
C3 C4 C5 120.6(2) . . ?
O3 C5 C6 125.0(2) . . ?
O3 C5 C4 114.9(2) . . ?
C6 C5 C4 120.2(2) . . ?
O5 C6 C5 120.8(2) . . ?
O5 C6 C1 120.0(2) . . ?
C5 C6 C1 119.2(2) . . ?
N1 C7 C8 110.9(2) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C7 113.1(2) . . ?
N2 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 111.6(2) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 C9 109.8(2) . . ?
N3 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C11 C12 110.0(2) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C11 113.2(2) . . ?
N4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 111.0(2) . . ?
N4 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 109.6(2) . . ?
N1 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N1 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N1 C15 C16 117.5(2) . . ?
N1 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
N1 C15 H15B 107.9 . . ?
C16 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C21 C16 C17 118.7(3) . . ?
C21 C16 C15 119.9(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
N2 C22 C23 116.8(2) . . ?
N2 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
N2 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 C22 120.7(3) . . ?
C28 C23 C22 120.4(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
N3 C29 C30 116.1(2) . . ?
N3 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N3 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C35 117.4(3) . . ?
C31 C30 C29 121.3(3) . . ?
C35 C30 C29 121.2(3) . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C30 120.8(3) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?
C37 C36 N4 117.0(2) . . ?
C37 C36 H36A 108.1 . . ?
N4 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
N4 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C42 C37 C38 118.4(3) . . ?
C42 C37 C36 119.8(3) . . ?
C38 C37 C36 121.8(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 121.1(4) . . ?
C41 C42 H42A 119.4 . . ?
C37 C42 H42A 119.4 . . ?
N5 C43 C44 110.9(2) . . ?
N5 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
N6 C44 C43 111.1(2) . . ?
N6 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N6 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N6 C45 C46 111.7(2) . . ?
N6 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
N6 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
N7 C46 C45 109.8(2) . . ?
N7 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
N7 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N7 C47 C48 110.5(2) . . ?
N7 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
N8 C48 C47 111.0(2) . . ?
N8 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
N8 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 N8 111.0(2) . . ?
C50 C49 H49A 109.4 . . ?
N8 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
N8 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
N5 C50 C49 109.9(2) . . ?
N5 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
N5 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
N5 C51 C52 116.4(2) . . ?
N5 C51 H51A 108.2 . . ?
C52 C51 H51A 108.2 . . ?
N5 C51 H51B 108.2 . . ?
C52 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C57 C52 C53 118.1(3) . . ?
C57 C52 C51 121.4(3) . . ?
C53 C52 C51 120.5(3) . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C55 C56 C57 119.8(3) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C56 C57 C52 121.0(3) . . ?
C56 C57 H57A 119.5 . . ?
C52 C57 H57A 119.5 . . ?
N6 C58 C59 115.3(2) . . ?
N6 C58 H58A 108.5 . . ?
C59 C58 H58A 108.5 . . ?
N6 C58 H58B 108.5 . . ?
C59 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C64 C59 C60 118.0(3) . . ?
C64 C59 C58 120.8(3) . . ?
C60 C59 C58 121.2(3) . . ?
C61 C60 C59 120.9(3) . . ?
C61 C60 H60A 119.5 . . ?
C59 C60 H60A 119.5 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C64 120.2(3) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C63 C64 C59 120.6(3) . . ?
C63 C64 H64A 119.7 . . ?
C59 C64 H64A 119.7 . . ?
N7 C65 C66 119.2(2) . . ?
N7 C65 H65A 107.5 . . ?
C66 C65 H65A 107.5 . . ?
N7 C65 H65B 107.5 . . ?
C66 C65 H65B 107.5 . . ?
H65A C65 H65B 107.0 . . ?
C71 C66 C67 118.3(3) . . ?
C71 C66 C65 118.7(3) . . ?
C67 C66 C65 122.9(3) . . ?
C68 C67 C66 120.4(3) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C67 C68 C69 120.9(3) . . ?
C67 C68 H68A 119.5 . . ?
C69 C68 H68A 119.5 . . ?
C70 C69 C68 119.6(3) . . ?
C70 C69 H69A 120.2 . . ?
C68 C69 H69A 120.2 . . ?
C69 C70 C71 119.6(3) . . ?
C69 C70 H70A 120.2 . . ?
C71 C70 H70A 120.2 . . ?
C66 C71 C70 121.1(3) . . ?
C66 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
N8 C72 C73 115.0(2) . . ?
N8 C72 H72A 108.5 . . ?
C73 C72 H72A 108.5 . . ?
N8 C72 H72B 108.5 . . ?
C73 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C78 C73 C74 118.0(4) . . ?
C78 C73 C72 122.1(4) . . ?
C74 C73 C72 119.8(3) . . ?
C75 C74 C73 121.1(5) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C76 C75 C74 121.3(5) . . ?
C76 C75 H75A 119.4 . . ?
C74 C75 H75A 119.4 . . ?
C75 C76 C77 119.4(4) . . ?
C75 C76 H76A 120.3 . . ?
C77 C76 H76A 120.3 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H77A 119.5 . . ?
C78 C77 H77A 119.5 . . ?
C73 C78 C77 119.1(5) . . ?
C73 C78 H78A 120.4 . . ?
C77 C78 H78A 120.4 . . ?
O6 C79 H79A 109.5 . . ?
O6 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O6 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O5 C80 H80A 109.5 . . ?
O5 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O5 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N9 C82 C81 177.7(6) . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 C83 177.0(7) . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N11 C86 C85 179.4(11) . . ?
O8 Cl1 O10 110.0(2) . . ?
O8 Cl1 O7 110.0(2) . . ?
O10 Cl1 O7 110.2(2) . . ?
O8 Cl1 O9 109.0(3) . . ?
O10 Cl1 O9 108.9(2) . . ?
O7 Cl1 O9 108.7(2) . . ?
O11 Cl2 O12 110.8(3) . . ?
O11 Cl2 O13 108.9(3) . . ?
O12 Cl2 O13 108.5(2) . . ?
O11 Cl2 O14 109.9(2) . . ?
O12 Cl2 O14 109.77(19) . . ?
O13 Cl2 O14 108.94(17) . . ?
Cl4 C87 Cl3 101.4(8) . . ?
Cl4 C87 H87A 111.5 . . ?
Cl3 C87 H87A 111.5 . . ?
Cl4 C87 H87B 111.5 . . ?
Cl3 C87 H87B 111.5 . . ?
H87A C87 H87B 109.3 . . ?

_refine_diff_density_max         1.164
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.094


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 137.2 7.7
2 1.000 0.500 1.000 137.2 7.4
_platon_squeeze_details          
; ?
;
