##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2006-10-02
_journal_date_accepted     2006-12-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      1
_journal_page_first     m159
_journal_page_last     m161
_journal_paper_category     EM
_journal_coeditor_code     WW2055
_publ_contact_author_name     'Dr. Jianying Qi'
_publ_contact_author_address
;
Department of Pharmaceutical Chemistry
University of California, San Francisco
San Francisco, California
USA
;
_publ_contact_author_email     jianying.qi@ucsf.edu
_publ_contact_author_fax     '(1) 415 476 0688'
_publ_contact_author_phone     '(1) 415 476 8142'
_publ_section_title
;\
Tetrabutylammonium
bis[N,N'-bis(4-chlorophenyl)pyridine-2,6-dicarboxamide(1-)]\
cobalt(III) monohydrate: another meridional complex
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Qi, Jian Ying' .
;
Department of Chemistry
Changsha University of Science and Technology
Changsha
Hunan
People's Republic of China
and
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom, Kowloon
Hong Kong
People's Republic of China
;
    'Yang, Qi Yun' .
;
Department of Chemistry
Changsha University of Science and Technology
Changsha, Hunan
People's Republic of China
;
    'Zhou, Zhong Yuan' .
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom, Kowloon
Hong Kong
People's Republic of China
;
    'Chan, Albert S. C.'
;
Additional correspondence author, email: bcachan@polyu.edu.hk
;
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom, Kowloon
Hong Kong
People's Republic of China
;
data_V
_chemical_name_systematic
;
Tetrabutylammonium
bis[N,N'-bis(4-chlorophenyl)pyridine-2,6-dicarboxamide(1-)]cobalt(III)
monohydrate
;
_chemical_formula_moiety     '(C16 H36 N +), (C38 H22 Cl4 Co N6 O4 -), H2 O'
_chemical_formula_sum     'C54 H60 Cl4 Co N7 O5'
_chemical_formula_iupac     '(C16 H36 N) [Co (C19 H11 Cl2 N3 O2)2], H2 O'
_chemical_formula_weight     1087.82
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     12.9275(17)
_cell_length_b     24.350(3)
_cell_length_c     18.267(2)
_cell_angle_alpha     90.00
_cell_angle_beta     110.154(3)
_cell_angle_gamma     90.00
_cell_volume     5398.2(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2274
_cell_measurement_theta_min     1.5
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.338
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2272
_exptl_absorpt_coefficient_mu     0.569
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.742
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     36197
_diffrn_reflns_av_R_equivalents     0.0570
_diffrn_reflns_av_sigmaI/netI     0.0672
_diffrn_reflns_theta_min     2.37
_diffrn_reflns_theta_max     27.74
_diffrn_reflns_theta_full     27.74
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -31
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     12510
_reflns_number_gt     6725
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0979
_refine_ls_R_factor_gt     0.0481
_refine_ls_wR_factor_gt     0.1059
_refine_ls_wR_factor_ref     0.1206
_refine_ls_goodness_of_fit_ref     1.002
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     12510
_refine_ls_number_parameters     780
_refine_ls_number_restraints     52
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                  'calc w=1/[σ²(Fo²)+(0.048P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.009
_refine_ls_shift/su_mean     0.002
_refine_diff_density_max     0.357
_refine_diff_density_min     -0.399
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    '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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Co Co1 0.394594(9) 0.503242(5) 0.219506(7) 0.04111(3) Uani d . 1 . .
    Cl Cl1 0.67406(3) 0.268790(15) 0.13258(3) 0.13509(16) Uani d . 1 . .
    Cl Cl2 0.75212(3) 0.689755(15) 0.50315(2) 0.10753(14) Uani d . 1 . .
    Cl Cl3 0.04941(3) 0.43654(2) 0.44187(2) 0.13218(16) Uani d . 1 . .
    Cl Cl4 0.08498(4) 0.64035(2) -0.13599(3) 0.1799(2) Uani d . 1 . .
    O O1 0.21237(5) 0.39781(3) 0.05580(4) 0.0571(2) Uani d . 1 . .
    O O2 0.24856(6) 0.62611(3) 0.29426(5) 0.0855(3) Uani d . 1 . .
    O O3 0.54718(6) 0.42118(3) 0.41991(4) 0.0764(3) Uani d . 1 . .
    O O4 0.57136(5) 0.56469(3) 0.09472(4) 0.0674(2) Uani d . 1 . .
    N N1 0.35796(5) 0.43724(3) 0.15378(4) 0.0417(2) Uani d . 1 . .
    N N2 0.24332(5) 0.51107(3) 0.17943(4) 0.0452(2) Uani d . 1 . .
    N N3 0.38207(5) 0.57139(3) 0.27370(4) 0.0481(2) Uani d . 1 . .
    N N4 0.41092(6) 0.46188(3) 0.31546(4) 0.0476(2) Uani d . 1 . .
    N N5 0.54621(5) 0.49410(3) 0.25531(4) 0.0434(2) Uani d . 1 . .
    N N6 0.42674(5) 0.54261(3) 0.13628(4) 0.0433(2) Uani d . 1 . .
    C C1 0.47403(7) 0.39675(4) 0.08691(6) 0.0565(3) Uani d . 1 . .
    H H1A 0.4501 0.4232 0.0480 0.068 Uiso calc R 1 . .
    C C2 0.54783(8) 0.35757(4) 0.08288(6) 0.0705(4) Uani d . 1 . .
    H H2A 0.5732 0.3573 0.0410 0.085 Uiso calc R 1 . .
    C C3 0.58368(8) 0.31950(4) 0.13945(7) 0.0692(4) Uani d . 1 . .
    C C4 0.54784(9) 0.31927(4) 0.20207(7) 0.0760(4) Uani d . 1 . .
    H H4A 0.5734 0.2930 0.2411 0.091 Uiso calc R 1 . .
    C C5 0.47333(8) 0.35861(4) 0.20600(6) 0.0593(3) Uani d . 1 . .
    H H5A 0.4488 0.3590 0.2483 0.071 Uiso calc R 1 . .
    C C6 0.43497(7) 0.39715(3) 0.14838(5) 0.0423(3) Uani d . 1 . .
    C C7 0.25337(7) 0.43273(3) 0.10713(5) 0.0454(3) Uani d . 1 . .
    C C8 0.18414(7) 0.47569(4) 0.12549(5) 0.0475(3) Uani d . 1 . .
    C C9 0.07175(8) 0.48009(4) 0.09522(6) 0.0658(4) Uani d . 1 . .
    H H9A 0.0301 0.4555 0.0577 0.079 Uiso calc R 1 . .
    C C10 0.02138(8) 0.52226(5) 0.12197(7) 0.0822(4) Uani d . 1 . .
    H H10A -0.0549 0.5260 0.1024 0.099 Uiso calc R 1 . .
    C C11 0.08349(8) 0.55811(5) 0.17682(7) 0.0769(4) Uani d . 1 . .
    H H11A 0.0502 0.5864 0.1948 0.092 Uiso calc R 1 . .
    C C12 0.19648(7) 0.55192(4) 0.20530(6) 0.0573(3) Uani d . 1 . .
    C C13 0.27888(7) 0.58716(4) 0.26336(6) 0.0590(3) Uani d . 1 . .
    C C14 0.47004(7) 0.59997(3) 0.32877(5) 0.0498(3) Uani d . 1 . .
    C C15 0.55108(8) 0.62402(4) 0.30615(6) 0.0653(3) Uani d . 1 . .
    H H15A 0.5471 0.6216 0.2544 0.078 Uiso calc R 1 . .
    C C16 0.63756(9) 0.65153(4) 0.35917(6) 0.0757(4) Uani d . 1 . .
    H H16A 0.6917 0.6676 0.3434 0.091 Uiso calc R 1 . .
    C C17 0.64365(9) 0.65516(4) 0.43565(6) 0.0651(4) Uani d . 1 . .
    C C18 0.56448(8) 0.63119(4) 0.45945(6) 0.0623(3) Uani d . 1 . .
    H H18A 0.5694 0.6333 0.5114 0.075 Uiso calc R 1 . .
    C C19 0.47837(8) 0.60418(4) 0.40647(5) 0.0553(3) Uani d . 1 . .
    H H19A 0.4244 0.5883 0.4227 0.066 Uiso calc R 1 . .
    C C20 0.33367(8) 0.47693(4) 0.41801(5) 0.0583(3) Uani d . 1 . .
    H H20A 0.3968 0.4963 0.4463 0.070 Uiso calc R 1 . .
    C C21 0.24915(8) 0.47140(5) 0.44682(6) 0.0741(4) Uani d . 1 . .
    H H21A 0.2552 0.4868 0.4947 0.089 Uiso calc R 1 . .
    C C22 0.15584(8) 0.44311(5) 0.40492(6) 0.0740(4) Uani d . 1 . .
    C C23 0.14614(8) 0.41983(5) 0.33522(6) 0.0806(4) Uani d . 1 . .
    H H23A 0.0826 0.4007 0.3070 0.097 Uiso calc R 1 . .
    C C24 0.23248(8) 0.42501(4) 0.30662(6) 0.0661(3) Uani d . 1 . .
    H H24A 0.2269 0.4087 0.2594 0.079 Uiso calc R 1 . .
    C C25 0.32540(7) 0.45376(4) 0.34706(5) 0.0479(3) Uani d . 1 . .
    C C26 0.51376(8) 0.44727(4) 0.35783(5) 0.0548(3) Uani d . 1 . .
    C C27 0.59389(7) 0.46575(4) 0.32023(5) 0.0496(3) Uani d . 1 . .
    C C28 0.70419(8) 0.45619(5) 0.34560(6) 0.0676(4) Uani d . 1 . .
    H H28A 0.7379 0.4362 0.3909 0.081 Uiso calc R 1 . .
    C C29 0.76561(9) 0.47679(5) 0.30274(7) 0.0782(4) Uani d . 1 . .
    H H29A 0.8412 0.4707 0.3194 0.094 Uiso calc R 1 . .
    C C30 0.71469(8) 0.50627(4) 0.23541(6) 0.0670(4) Uani d . 1 . .
    H H30A 0.7552 0.5205 0.2064 0.080 Uiso calc R 1 . .
    C C31 0.60359(7) 0.51412(4) 0.21230(5) 0.0475(3) Uani d . 1 . .
    C C32 0.53209(7) 0.54302(4) 0.14094(5) 0.0484(3) Uani d . 1 . .
    C C33 0.34708(7) 0.56678(4) 0.07034(5) 0.0477(3) Uani d . 1 . .
    C C34 0.30079(8) 0.61672(4) 0.07628(7) 0.0755(4) Uani d . 1 . .
    H H34A 0.3239 0.6355 0.1235 0.091 Uiso calc R 1 . .
    C C35 0.22012(10) 0.63910(5) 0.01235(8) 0.1020(5) Uani d . 1 . .
    H H35A 0.1889 0.6728 0.0165 0.122 Uiso calc R 1 . .
    C C36 0.18678(9) 0.61178(6) -0.05622(8) 0.0943(5) Uani d . 1 . .
    C C37 0.23077(10) 0.56264(5) -0.06379(7) 0.0901(5) Uani d . 1 . .
    H H37A 0.2068 0.5441 -0.1112 0.108 Uiso calc R 1 . .
    C C38 0.31177(9) 0.54039(4) -0.00016(6) 0.0658(4) Uani d . 1 . .
    H H38A 0.3430 0.5068 -0.0052 0.079 Uiso calc R 1 . .
    N N7 0.24482(7) 0.22844(3) 0.01502(5) 0.0833(4) Uani d D 1 . .
    C C39 0.32473(18) 0.24638(11) -0.02565(12) 0.0904(11) Uani d PD 0.4292(8) A
                                                                               1
    H H39A 0.3976 0.2459 0.0139 0.108 Uiso calc PR 0.4292(8) A 1
    H H39D 0.3080 0.2846 -0.0400 0.108 Uiso calc PR 0.4292(8) A 1
    C C40 0.3357(3) 0.21775(14) -0.09793(15) 0.1465(18) Uani d PD 0.4292(8) A 1
    H H40A 0.2649 0.2022 -0.1287 0.176 Uiso calc PR 0.4292(8) A 1
    H H40B 0.3879 0.1878 -0.0809 0.176 Uiso calc PR 0.4292(8) A 1
    C C41 0.3748(2) 0.25744(17) -0.1504(2) 0.2064(16) Uani d PD 0.4292(8) A 1
    H H41A 0.3518 0.2440 -0.2036 0.248 Uiso calc PR 0.4292(8) A 1
    H H41B 0.3447 0.2939 -0.1505 0.248 Uiso calc PR 0.4292(8) A 1
    C C42 0.4944(3) 0.2583(2) -0.1157(3) 0.223(2) Uani d PD 0.4292(8) A 1
    H H42A 0.5237 0.2840 -0.1433 0.335 Uiso calc PR 0.4292(8) A 1
    H H42B 0.5229 0.2223 -0.1189 0.335 Uiso calc PR 0.4292(8) A 1
    H H42C 0.5154 0.2691 -0.0620 0.335 Uiso calc PR 0.4292(8) A 1
    C C39' 0.31407(16) 0.26238(9) -0.02161(13) 0.1104(10) Uani d PD 0.5708(8) A
                                                                               2
    H H39B 0.2784 0.2973 -0.0399 0.132 Uiso calc PR 0.5708(8) A 2
    H H39C 0.3862 0.2696 0.0167 0.132 Uiso calc PR 0.5708(8) A 2
    C C40' 0.3254(2) 0.22998(15) -0.08931(15) 0.1870(15) Uani d PD 0.5708(8) A 2
    H H40C 0.2629 0.2386 -0.1356 0.224 Uiso calc PR 0.5708(8) A 2
    H H40D 0.3211 0.1912 -0.0785 0.224 Uiso calc PR 0.5708(8) A 2
    C C41' 0.4363(2) 0.24013(16) -0.10876(18) 0.2155(16) Uani d PD 0.5708(8) A 2
    H H41C 0.5000 0.2445 -0.0617 0.259 Uiso calc PR 0.5708(8) A 2
    H H41D 0.4497 0.2106 -0.1400 0.259 Uiso calc PR 0.5708(8) A 2
    C C42' 0.4101(3) 0.28718(14) -0.1492(2) 0.204(2) Uani d PD 0.5708(8) A 2
    H H42D 0.4696 0.2980 -0.1661 0.307 Uiso calc PR 0.5708(8) A 2
    H H42E 0.3972 0.3154 -0.1166 0.307 Uiso calc PR 0.5708(8) A 2
    H H42F 0.3447 0.2818 -0.1938 0.307 Uiso calc PR 0.5708(8) A 2
    C C43 0.26628(19) 0.16780(8) 0.03262(17) 0.0812(11) Uani d PD 0.4292(8) A 1
    H H43A 0.2563 0.1475 -0.0150 0.097 Uiso calc PR 0.4292(8) A 1
    H H43B 0.2159 0.1533 0.0567 0.097 Uiso calc PR 0.4292(8) A 1
    C C44 0.38568(18) 0.16264(9) 0.08848(15) 0.0755(9) Uani d PD 0.4292(8) A 1
    H H44A 0.3897 0.1799 0.1372 0.091 Uiso calc PR 0.4292(8) A 1
    H H44B 0.4313 0.1842 0.0669 0.091 Uiso calc PR 0.4292(8) A 1
    C C45 0.4397(2) 0.10501(12) 0.1085(2) 0.1398(15) Uani d PD 0.4292(8) A 1
    H H45A 0.4008 0.0837 0.1357 0.168 Uiso calc PR 0.4292(8) A 1
    H H45B 0.4338 0.0858 0.0607 0.168 Uiso calc PR 0.4292(8) A 1
    C C46 0.5615(3) 0.11005(16) 0.1597(3) 0.199(2) Uani d PD 0.4292(8) A 1
    H H46A 0.5913 0.0741 0.1759 0.298 Uiso calc PR 0.4292(8) A 1
    H H46B 0.5678 0.1318 0.2049 0.298 Uiso calc PR 0.4292(8) A 1
    H H46C 0.6016 0.1273 0.1305 0.298 Uiso calc PR 0.4292(8) A 1
    C C43' 0.29323(15) 0.17318(7) 0.04731(12) 0.0728(7) Uani d PD 0.5708(8) A 2
    H H43C 0.2801 0.1484 0.0034 0.087 Uiso calc PR 0.5708(8) A 2
    H H43D 0.2514 0.1593 0.0783 0.087 Uiso calc PR 0.5708(8) A 2
    C C44' 0.41434(19) 0.16891(9) 0.09659(18) 0.1118(12) Uani d PD 0.5708(8) A 2
    H H44C 0.4307 0.1879 0.1460 0.134 Uiso calc PR 0.5708(8) A 2
    H H44D 0.4611 0.1832 0.0693 0.134 Uiso calc PR 0.5708(8) A 2
    C C45' 0.4268(2) 0.10515(10) 0.1079(2) 0.1587(14) Uani d PD 0.5708(8) A 2
    H H45C 0.3727 0.0919 0.1296 0.190 Uiso calc PR 0.5708(8) A 2
    H H45D 0.4116 0.0878 0.0575 0.190 Uiso calc PR 0.5708(8) A 2
    C C46' 0.5403(2) 0.08858(13) 0.1610(2) 0.1550(14) Uani d PD 0.5708(8) A 2
    H H46D 0.5484 0.0495 0.1585 0.232 Uiso calc PR 0.5708(8) A 2
    H H46E 0.5499 0.0991 0.2136 0.232 Uiso calc PR 0.5708(8) A 2
    H H46F 0.5947 0.1065 0.1446 0.232 Uiso calc PR 0.5708(8) A 2
    C C47 0.2605(2) 0.26617(9) 0.08394(12) 0.0816(11) Uani d PD 0.4292(8) A 1
    H H47A 0.2444 0.3038 0.0660 0.098 Uiso calc PR 0.4292(8) A 1
    H H47B 0.3364 0.2645 0.1191 0.098 Uiso calc PR 0.4292(8) A 1
    C C48 0.18267(19) 0.24808(8) 0.12683(13) 0.0750(11) Uani d PD 0.4292(8) A 1
    H H48A 0.1094 0.2440 0.0885 0.090 Uiso calc PR 0.4292(8) A 1
    H H48B 0.2060 0.2121 0.1491 0.090 Uiso calc PR 0.4292(8) A 1
    C C49 0.1745(2) 0.28578(11) 0.19196(16) 0.1161(16) Uani d PD 0.4292(8) A 1
    H H49A 0.2480 0.2931 0.2284 0.139 Uiso calc PR 0.4292(8) A 1
    H H49B 0.1421 0.3205 0.1696 0.139 Uiso calc PR 0.4292(8) A 1
    C C50 0.1047(2) 0.25999(12) 0.23561(17) 0.1154(14) Uani d PD 0.4292(8) A 1
    H H50A 0.1019 0.2844 0.2761 0.173 Uiso calc PR 0.4292(8) A 1
    H H50B 0.1370 0.2257 0.2582 0.173 Uiso calc PR 0.4292(8) A 1
    H H50C 0.0314 0.2536 0.1999 0.173 Uiso calc PR 0.4292(8) A 1
    C C47' 0.24373(16) 0.26278(7) 0.08373(11) 0.0817(9) Uani d PD 0.5708(8) A 2
    H H47C 0.2279 0.3004 0.0658 0.098 Uiso calc PR 0.5708(8) A 2
    H H47D 0.3177 0.2624 0.1219 0.098 Uiso calc PR 0.5708(8) A 2
    C C48' 0.16449(19) 0.24743(10) 0.12597(14) 0.0971(10) Uani d PD 0.5708(8) A
                                                                               2
    H H48C 0.1735 0.2093 0.1424 0.117 Uiso calc PR 0.5708(8) A 2
    H H48D 0.0886 0.2535 0.0930 0.117 Uiso calc PR 0.5708(8) A 2
    C C49' 0.1979(2) 0.28601(10) 0.19613(13) 0.1066(11) Uani d PD 0.5708(8) A 2
    H H49C 0.2759 0.2819 0.2252 0.128 Uiso calc PR 0.5708(8) A 2
    H H49D 0.1846 0.3237 0.1783 0.128 Uiso calc PR 0.5708(8) A 2
    C C50' 0.1327(2) 0.27319(11) 0.24838(16) 0.1203(13) Uani d PD 0.5708(8) A 2
    H H50D 0.1573 0.2963 0.2937 0.180 Uiso calc PR 0.5708(8) A 2
    H H50E 0.1435 0.2354 0.2641 0.180 Uiso calc PR 0.5708(8) A 2
    H H50F 0.0559 0.2797 0.2206 0.180 Uiso calc PR 0.5708(8) A 2
    C C51 0.13468(19) 0.21263(9) -0.04494(16) 0.0822(10) Uani d PD 0.4292(8) A 1
    H H51A 0.0865 0.1971 -0.0198 0.099 Uiso calc PR 0.4292(8) A 1
    H H51B 0.1445 0.1859 -0.0814 0.099 Uiso calc PR 0.4292(8) A 1
    C C52 0.08675(18) 0.26606(10) -0.08681(18) 0.0950(12) Uani d PD 0.4292(8) A
                                                                               1
    H H52A 0.1180 0.2750 -0.1266 0.114 Uiso calc PR 0.4292(8) A 1
    H H52B 0.0991 0.2965 -0.0505 0.114 Uiso calc PR 0.4292(8) A 1
    C C53 -0.0374(2) 0.25203(11) -0.1232(2) 0.1191(14) Uani d PD 0.4292(8) A 1
    H H53A -0.0502 0.2266 -0.1664 0.143 Uiso calc PR 0.4292(8) A 1
    H H53B -0.0638 0.2355 -0.0847 0.143 Uiso calc PR 0.4292(8) A 1
    C C54 -0.0949(3) 0.30555(13) -0.1513(2) 0.1514(19) Uani d PD 0.4292(8) A 1
    H H54A -0.1720 0.2990 -0.1778 0.227 Uiso calc PR 0.4292(8) A 1
    H H54B -0.0640 0.3226 -0.1864 0.227 Uiso calc PR 0.4292(8) A 1
    H H54C -0.0854 0.3293 -0.1075 0.227 Uiso calc PR 0.4292(8) A 1
    C C51' 0.12366(16) 0.23135(9) -0.03670(14) 0.0924(9) Uani d PD 0.5708(8) A 2
    H H51C 0.0831 0.2084 -0.0126 0.111 Uiso calc PR 0.5708(8) A 2
    H H51D 0.1175 0.2142 -0.0859 0.111 Uiso calc PR 0.5708(8) A 2
    C C52' 0.0616(2) 0.28719(11) -0.05636(16) 0.1187(12) Uani d PD 0.5708(8) A 2
    H H52C 0.0946 0.3096 -0.0863 0.142 Uiso calc PR 0.5708(8) A 2
    H H52D 0.0694 0.3065 -0.0083 0.142 Uiso calc PR 0.5708(8) A 2
    C C53' -0.0686(3) 0.27867(16) -0.10583(18) 0.1899(19) Uani d PD 0.5708(8) A
                                                                               2
    H H53C -0.0973 0.2435 -0.0969 0.228 Uiso calc PR 0.5708(8) A 2
    H H53D -0.1148 0.3085 -0.1001 0.228 Uiso calc PR 0.5708(8) A 2
    C C54' -0.0435(3) 0.28112(16) -0.1787(2) 0.211(2) Uani d PD 0.5708(8) A 2
    H H54D -0.1105 0.2774 -0.2225 0.316 Uiso calc PR 0.5708(8) A 2
    H H54E 0.0059 0.2518 -0.1792 0.316 Uiso calc PR 0.5708(8) A 2
    H H54F -0.0097 0.3157 -0.1817 0.316 Uiso calc PR 0.5708(8) A 2
    O O1W 0.21499(6) 0.40196(4) -0.09995(5) 0.0986(3) Uani d . 1 . .
    H H1WA 0.2795 0.4114 -0.0997 0.118 Uiso d . 1 . .
    H H1WB 0.2190 0.4019 -0.0519 0.118 Uiso d . 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co1 N1 . 1.9638(7) y
    Co1 N2 . 1.8466(7) y
    Co1 N3 . 1.9673(8) y
    Co1 N4 . 1.9688(8) y
    Co1 N5 . 1.8535(7) y
    Co1 N6 . 1.9592(8) y
    Cl1 C3 . 1.7340(11) ?
    Cl2 C17 . 1.7335(10) ?
    Cl3 C22 . 1.7362(12) ?
    Cl4 C36 . 1.7372(12) ?
    O1 C7 . 1.2411(10) ?
    O2 C13 . 1.2345(13) ?
    O3 C26 . 1.2404(11) ?
    O4 C32 . 1.2426(12) ?
    N1 C7 . 1.3314(10) ?
    N1 C6 . 1.4220(11) ?
    N2 C12 . 1.3329(12) ?
    N2 C8 . 1.3338(11) ?
    N3 C13 . 1.3376(12) ?
    N3 C14 . 1.4146(10) ?
    N4 C26 . 1.3357(11) ?
    N4 C25 . 1.4265(13) ?
    N5 C27 . 1.3263(11) ?
    N5 C31 . 1.3442(13) ?
    N6 C32 . 1.3350(12) ?
    N6 C33 . 1.4154(10) ?
    C1 C2 . 1.3690(14) ?
    C1 C6 . 1.3807(14) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.3462(15) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.3741(18) ?
    C4 C5 . 1.3779(15) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.3691(12) ?
    C5 H5A . 0.9300 ?
    C7 C8 . 1.4882(13) ?
    C8 C9 . 1.3692(12) ?
    C9 C10 . 1.3917(17) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.3625(15) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.3796(13) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.4891(12) ?
    C14 C15 . 1.3820(15) ?
    C14 C19 . 1.3897(14) ?
    C15 C16 . 1.3749(13) ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.3748(17) ?
    C16 H16A . 0.9300 ?
    C17 C18 . 1.3725(16) ?
    C18 C19 . 1.3660(12) ?
    C18 H18A . 0.9300 ?
    C19 H19A . 0.9300 ?
    C20 C21 . 1.3730(16) ?
    C20 C25 . 1.3833(13) ?
    C20 H20A . 0.9300 ?
    C21 C22 . 1.3709(14) ?
    C21 H21A . 0.9300 ?
    C22 C23 . 1.3594(16) ?
    C23 C24 . 1.3917(17) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.3665(13) ?
    C24 H24A . 0.9300 ?
    C26 C27 . 1.4958(15) ?
    C27 C28 . 1.3590(13) ?
    C28 C29 . 1.3870(17) ?
    C28 H28A . 0.9300 ?
    C29 C30 . 1.3796(15) ?
    C29 H29A . 0.9300 ?
    C30 C31 . 1.3637(13) ?
    C30 H30A . 0.9300 ?
    C31 C32 . 1.4895(12) ?
    C33 C38 . 1.3692(13) ?
    C33 C34 . 1.3760(14) ?
    C34 C35 . 1.3818(15) ?
    C34 H34A . 0.9300 ?
    C35 C36 . 1.3510(19) ?
    C35 H35A . 0.9300 ?
    C36 C37 . 1.3521(19) ?
    C37 C38 . 1.3794(14) ?
    C37 H37A . 0.9300 ?
    C38 H38A . 0.9300 ?
    N7 C47' . 1.512(2) ?
    N7 C43' . 1.5152(19) ?
    N7 C47 . 1.515(2) ?
    N7 C43 . 1.516(2) ?
    N7 C51 . 1.517(2) ?
    N7 C51' . 1.5268(19) ?
    N7 C39 . 1.529(3) ?
    N7 C39' . 1.531(2) ?
    C39 C40 . 1.542(4) ?
    C39 H39A . 0.9700 ?
    C39 H39D . 0.9700 ?
    C40 C41 . 1.562(5) ?
    C40 H40A . 0.9700 ?
    C40 H40B . 0.9700 ?
    C41 C42 . 1.455(4) ?
    C41 H41A . 0.9700 ?
    C41 H41B . 0.9700 ?
    C42 H42A . 0.9600 ?
    C42 H42B . 0.9600 ?
    C42 H42C . 0.9600 ?
    C39' C40' . 1.516(4) ?
    C39' H39B . 0.9700 ?
    C39' H39C . 0.9700 ?
    C40' C41' . 1.610(4) ?
    C40' H40C . 0.9700 ?
    C40' H40D . 0.9700 ?
    C41' C42' . 1.342(5) ?
    C41' H41C . 0.9700 ?
    C41' H41D . 0.9700 ?
    C42' H42D . 0.9600 ?
    C42' H42E . 0.9600 ?
    C42' H42F . 0.9600 ?
    C43 C44 . 1.534(3) ?
    C43 H43A . 0.9700 ?
    C43 H43B . 0.9700 ?
    C44 C45 . 1.554(4) ?
    C44 H44A . 0.9700 ?
    C44 H44B . 0.9700 ?
    C45 C46 . 1.535(4) ?
    C45 H45A . 0.9700 ?
    C45 H45B . 0.9700 ?
    C46 H46A . 0.9600 ?
    C46 H46B . 0.9600 ?
    C46 H46C . 0.9600 ?
    C43' C44' . 1.517(3) ?
    C43' H43C . 0.9700 ?
    C43' H43D . 0.9700 ?
    C44' C45' . 1.567(3) ?
    C44' H44C . 0.9700 ?
    C44' H44D . 0.9700 ?
    C45' C46' . 1.508(4) ?
    C45' H45C . 0.9700 ?
    C45' H45D . 0.9700 ?
    C46' H46D . 0.9600 ?
    C46' H46E . 0.9600 ?
    C46' H46F . 0.9600 ?
    C47 C48 . 1.538(4) ?
    C47 H47A . 0.9700 ?
    C47 H47B . 0.9700 ?
    C48 C49 . 1.535(4) ?
    C48 H48A . 0.9700 ?
    C48 H48B . 0.9700 ?
    C49 C50 . 1.530(4) ?
    C49 H49A . 0.9700 ?
    C49 H49B . 0.9700 ?
    C50 H50A . 0.9600 ?
    C50 H50B . 0.9600 ?
    C50 H50C . 0.9600 ?
    C47' C48' . 1.526(3) ?
    C47' H47C . 0.9700 ?
    C47' H47D . 0.9700 ?
    C48' C49' . 1.527(3) ?
    C48' H48C . 0.9700 ?
    C48' H48D . 0.9700 ?
    C49' C50' . 1.507(4) ?
    C49' H49C . 0.9700 ?
    C49' H49D . 0.9700 ?
    C50' H50D . 0.9600 ?
    C50' H50E . 0.9600 ?
    C50' H50F . 0.9600 ?
    C51 C52 . 1.528(3) ?
    C51 H51A . 0.9700 ?
    C51 H51B . 0.9700 ?
    C52 C53 . 1.549(3) ?
    C52 H52A . 0.9700 ?
    C52 H52B . 0.9700 ?
    C53 C54 . 1.500(4) ?
    C53 H53A . 0.9700 ?
    C53 H53B . 0.9700 ?
    C54 H54A . 0.9600 ?
    C54 H54B . 0.9600 ?
    C54 H54C . 0.9600 ?
    C51' C52' . 1.557(3) ?
    C51' H51C . 0.9700 ?
    C51' H51D . 0.9700 ?
    C52' C53' . 1.626(4) ?
    C52' H52C . 0.9700 ?
    C52' H52D . 0.9700 ?
    C53' C54' . 1.475(5) ?
    C53' H53C . 0.9700 ?
    C53' H53D . 0.9700 ?
    C54' H54D . 0.9600 ?
    C54' H54E . 0.9600 ?
    C54' H54F . 0.9600 ?
    O1W H1WA . 0.8636 ?
    O1W H1WB . 0.8608 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N2 Co1 N5 . . 177.35(3) ?
    N2 Co1 N1 . . 80.95(3) y
    N5 Co1 N1 . . 96.91(3) y
    N6 Co1 N1 . . 89.82(3) y
    N2 Co1 N3 . . 81.54(3) y
    N5 Co1 N3 . . 100.61(3) y
    N6 Co1 N3 . . 93.10(3) y
    N1 Co1 N3 . . 162.47(3) ?
    N1 Co1 N4 . . 93.15(3) y
    N2 Co1 N4 . . 100.36(3) y
    N3 Co1 N4 . . 89.18(3) y
    N5 Co1 N4 . . 81.28(3) y
    N6 Co1 N4 . . 162.71(3) ?
    N2 Co1 N6 . . 96.94(3) y
    N5 Co1 N6 . . 81.45(3) y
    C7 N1 C6 . . 118.67(7) ?
    C7 N1 Co1 . . 115.90(6) ?
    C6 N1 Co1 . . 125.26(5) ?
    C12 N2 C8 . . 121.94(7) ?
    C12 N2 Co1 . . 119.00(6) ?
    C8 N2 Co1 . . 119.06(6) ?
    C13 N3 C14 . . 118.52(8) ?
    C13 N3 Co1 . . 114.97(6) ?
    C14 N3 Co1 . . 125.97(6) ?
    C26 N4 C25 . . 118.95(8) ?
    C26 N4 Co1 . . 115.61(7) ?
    C25 N4 Co1 . . 124.81(5) ?
    C27 N5 C31 . . 122.10(8) ?
    C27 N5 Co1 . . 119.16(7) ?
    C31 N5 Co1 . . 118.66(5) ?
    C32 N6 C33 . . 118.57(8) ?
    C32 N6 Co1 . . 116.02(5) ?
    C33 N6 Co1 . . 125.26(6) ?
    C2 C1 C6 . . 120.36(9) ?
    C2 C1 H1A . . 119.8 ?
    C6 C1 H1A . . 119.8 ?
    C3 C2 C1 . . 120.04(11) ?
    C3 C2 H2A . . 120.0 ?
    C1 C2 H2A . . 120.0 ?
    C2 C3 C4 . . 121.08(10) ?
    C2 C3 Cl1 . . 119.81(10) ?
    C4 C3 Cl1 . . 119.09(8) ?
    C3 C4 C5 . . 118.87(10) ?
    C3 C4 H4A . . 120.6 ?
    C5 C4 H4A . . 120.6 ?
    C6 C5 C4 . . 120.73(11) ?
    C6 C5 H5A . . 119.6 ?
    C4 C5 H5A . . 119.6 ?
    C5 C6 C1 . . 118.91(9) ?
    C5 C6 N1 . . 119.60(9) ?
    C1 C6 N1 . . 121.47(8) ?
    O1 C7 N1 . . 127.98(8) ?
    O1 C7 C8 . . 121.22(7) ?
    N1 C7 C8 . . 110.77(7) ?
    N2 C8 C9 . . 120.43(9) ?
    N2 C8 C7 . . 112.59(7) ?
    C9 C8 C7 . . 126.93(8) ?
    C8 C9 C10 . . 118.41(9) ?
    C8 C9 H9A . . 120.8 ?
    C10 C9 H9A . . 120.8 ?
    C11 C10 C9 . . 120.17(10) ?
    C11 C10 H10A . . 119.9 ?
    C9 C10 H10A . . 119.9 ?
    C10 C11 C12 . . 119.11(11) ?
    C10 C11 H11A . . 120.4 ?
    C12 C11 H11A . . 120.4 ?
    N2 C12 C11 . . 119.94(9) ?
    N2 C12 C13 . . 112.44(8) ?
    C11 C12 C13 . . 127.61(10) ?
    O2 C13 N3 . . 127.90(8) ?
    O2 C13 C12 . . 120.43(8) ?
    N3 C13 C12 . . 111.65(8) ?
    C15 C14 C19 . . 118.30(8) ?
    C15 C14 N3 . . 120.16(9) ?
    C19 C14 N3 . . 121.54(9) ?
    C16 C15 C14 . . 120.80(10) ?
    C16 C15 H15A . . 119.6 ?
    C14 C15 H15A . . 119.6 ?
    C17 C16 C15 . . 119.68(11) ?
    C17 C16 H16A . . 120.2 ?
    C15 C16 H16A . . 120.2 ?
    C18 C17 C16 . . 120.44(9) ?
    C18 C17 Cl2 . . 119.34(9) ?
    C16 C17 Cl2 . . 120.21(9) ?
    C19 C18 C17 . . 119.66(10) ?
    C19 C18 H18A . . 120.2 ?
    C17 C18 H18A . . 120.2 ?
    C18 C19 C14 . . 121.11(10) ?
    C18 C19 H19A . . 119.4 ?
    C14 C19 H19A . . 119.4 ?
    C21 C20 C25 . . 120.28(9) ?
    C21 C20 H20A . . 119.9 ?
    C25 C20 H20A . . 119.9 ?
    C22 C21 C20 . . 119.90(10) ?
    C22 C21 H21A . . 120.0 ?
    C20 C21 H21A . . 120.0 ?
    C23 C22 C21 . . 120.80(11) ?
    C23 C22 Cl3 . . 119.73(8) ?
    C21 C22 Cl3 . . 119.47(9) ?
    C22 C23 C24 . . 119.12(10) ?
    C22 C23 H23A . . 120.4 ?
    C24 C23 H23A . . 120.4 ?
    C25 C24 C23 . . 120.85(10) ?
    C25 C24 H24A . . 119.6 ?
    C23 C24 H24A . . 119.6 ?
    C24 C25 C20 . . 119.03(10) ?
    C24 C25 N4 . . 120.78(9) ?
    C20 C25 N4 . . 120.14(8) ?
    O3 C26 N4 . . 129.04(10) ?
    O3 C26 C27 . . 119.72(8) ?
    N4 C26 C27 . . 111.24(8) ?
    N5 C27 C28 . . 120.25(10) ?
    N5 C27 C26 . . 112.65(8) ?
    C28 C27 C26 . . 127.10(9) ?
    C27 C28 C29 . . 118.89(9) ?
    C27 C28 H28A . . 120.6 ?
    C29 C28 H28A . . 120.6 ?
    C30 C29 C28 . . 120.09(10) ?
    C30 C29 H29A . . 120.0 ?
    C28 C29 H29A . . 120.0 ?
    C31 C30 C29 . . 118.49(11) ?
    C31 C30 H30A . . 120.8 ?
    C29 C30 H30A . . 120.8 ?
    N5 C31 C30 . . 120.18(8) ?
    N5 C31 C32 . . 112.45(8) ?
    C30 C31 C32 . . 127.37(10) ?
    O4 C32 N6 . . 127.33(8) ?
    O4 C32 C31 . . 121.31(8) ?
    N6 C32 C31 . . 111.35(8) ?
    C38 C33 C34 . . 118.42(8) ?
    C38 C33 N6 . . 120.95(8) ?
    C34 C33 N6 . . 120.60(8) ?
    C33 C34 C35 . . 120.26(11) ?
    C33 C34 H34A . . 119.9 ?
    C35 C34 H34A . . 119.9 ?
    C36 C35 C34 . . 119.75(12) ?
    C36 C35 H35A . . 120.1 ?
    C34 C35 H35A . . 120.1 ?
    C35 C36 C37 . . 121.31(11) ?
    C35 C36 Cl4 . . 119.21(11) ?
    C37 C36 Cl4 . . 119.49(10) ?
    C36 C37 C38 . . 119.03(11) ?
    C36 C37 H37A . . 120.5 ?
    C38 C37 H37A . . 120.5 ?
    C33 C38 C37 . . 121.23(10) ?
    C33 C38 H38A . . 119.4 ?
    C37 C38 H38A . . 119.4 ?
    C47 N7 C39 . . 108.12(14) ?
    C43 N7 C39 . . 106.03(16) ?
    C51 N7 C39 . . 110.18(15) ?
    C40 C39 H39A . . 106.3 ?
    N7 C39 H39D . . 106.3 ?
    C40 C39 H39D . . 106.2 ?
    H39A C39 H39D . . 106.4 ?
    C39 C40 C41 . . 112.9(3) ?
    C39 C40 H40A . . 109.0 ?
    C41 C40 H40A . . 109.0 ?
    C39 C40 H40B . . 109.0 ?
    C41 C40 H40B . . 109.0 ?
    H40A C40 H40B . . 107.8 ?
    C42 C41 C40 . . 105.2(3) ?
    C42 C41 H41A . . 110.7 ?
    C40 C41 H41A . . 110.7 ?
    C42 C41 H41B . . 110.7 ?
    C40 C41 H41B . . 110.7 ?
    H41A C41 H41B . . 108.8 ?
    C41 C42 H42A . . 109.5 ?
    C41 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    C41 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    H42B C42 H42C . . 109.5 ?
    C39' C40' H40C . . 108.2 ?
    C41' C40' H40C . . 108.2 ?
    C39' C40' H40D . . 108.2 ?
    C41' C40' H40D . . 108.2 ?
    H40C C40' H40D . . 107.4 ?
    C42' C41' H41C . . 111.7 ?
    C40' C41' H41C . . 111.7 ?
    C42' C41' H41D . . 111.7 ?
    C40' C41' H41D . . 111.7 ?
    H41C C41' H41D . . 109.5 ?
    C41' C42' H42D . . 109.5 ?
    C41' C42' H42E . . 109.5 ?
    H42D C42' H42E . . 109.5 ?
    C41' C42' H42F . . 109.5 ?
    H42D C42' H42F . . 109.5 ?
    H42E C42' H42F . . 109.5 ?
    N7 C43 H43A . . 110.4 ?
    C44 C43 H43A . . 110.4 ?
    N7 C43 H43B . . 110.4 ?
    C44 C43 H43B . . 110.4 ?
    H43A C43 H43B . . 108.6 ?
    C43 C44 C45 . . 119.85(18) ?
    C43 C44 H44A . . 107.4 ?
    C45 C44 H44A . . 107.4 ?
    C43 C44 H44B . . 107.4 ?
    C45 C44 H44B . . 107.4 ?
    H44A C44 H44B . . 106.9 ?
    C46 C45 C44 . . 110.8(2) ?
    C46 C45 H45A . . 109.5 ?
    C44 C45 H45A . . 109.5 ?
    C46 C45 H45B . . 109.5 ?
    C44 C45 H45B . . 109.5 ?
    H45A C45 H45B . . 108.1 ?
    C45 C46 H46A . . 109.5 ?
    C45 C46 H46B . . 109.5 ?
    H46A C46 H46B . . 109.5 ?
    C45 C46 H46C . . 109.5 ?
    H46A C46 H46C . . 109.5 ?
    H46B C46 H46C . . 109.5 ?
    C43' C44' H44C . . 111.6 ?
    C45' C44' H44C . . 111.6 ?
    C43' C44' H44D . . 111.7 ?
    C45' C44' H44D . . 111.7 ?
    H44C C44' H44D . . 109.4 ?
    C46' C45' C44' . . 112.5(2) ?
    C46' C45' H45C . . 109.1 ?
    C44' C45' H45C . . 109.1 ?
    C46' C45' H45D . . 109.1 ?
    C44' C45' H45D . . 109.1 ?
    H45C C45' H45D . . 107.8 ?
    C45' C46' H46D . . 109.5 ?
    C45' C46' H46E . . 109.5 ?
    H46D C46' H46E . . 109.5 ?
    C45' C46' H46F . . 109.5 ?
    H46D C46' H46F . . 109.5 ?
    H46E C46' H46F . . 109.5 ?
    N7 C47 C48 . . 109.02(16) ?
    N7 C47 H47A . . 109.9 ?
    C48 C47 H47A . . 109.9 ?
    N7 C47 H47B . . 109.9 ?
    C48 C47 H47B . . 109.9 ?
    H47A C47 H47B . . 108.3 ?
    C49 C48 H48A . . 108.0 ?
    C47 C48 H48A . . 108.0 ?
    C49 C48 H48B . . 108.0 ?
    C47 C48 H48B . . 108.0 ?
    H48A C48 H48B . . 107.3 ?
    C50 C49 C48 . . 111.6(2) ?
    C50 C49 H49A . . 109.3 ?
    C48 C49 H49A . . 109.3 ?
    C50 C49 H49B . . 109.3 ?
    C48 C49 H49B . . 109.3 ?
    H49A C49 H49B . . 108.0 ?
    C49 C50 H50A . . 109.5 ?
    C49 C50 H50B . . 109.5 ?
    H50A C50 H50B . . 109.5 ?
    C49 C50 H50C . . 109.5 ?
    H50A C50 H50C . . 109.5 ?
    H50B C50 H50C . . 109.5 ?
    C47' C48' H48C . . 111.1 ?
    C49' C48' H48C . . 111.1 ?
    C47' C48' H48D . . 111.1 ?
    C49' C48' H48D . . 111.1 ?
    H48C C48' H48D . . 109.1 ?
    C50' C49' C48' . . 110.2(2) ?
    C50' C49' H49C . . 109.6 ?
    C48' C49' H49C . . 109.6 ?
    C50' C49' H49D . . 109.6 ?
    C48' C49' H49D . . 109.6 ?
    H49C C49' H49D . . 108.1 ?
    C49' C50' H50D . . 109.5 ?
    C49' C50' H50E . . 109.5 ?
    H50D C50' H50E . . 109.5 ?
    C49' C50' H50F . . 109.5 ?
    H50D C50' H50F . . 109.5 ?
    H50E C50' H50F . . 109.5 ?
    N7 C51 H51A . . 110.7 ?
    C52 C51 H51A . . 110.7 ?
    N7 C51 H51B . . 110.7 ?
    C52 C51 H51B . . 110.7 ?
    H51A C51 H51B . . 108.8 ?
    C51 C52 H52A . . 111.4 ?
    C53 C52 H52A . . 111.4 ?
    C51 C52 H52B . . 111.4 ?
    C53 C52 H52B . . 111.3 ?
    H52A C52 H52B . . 109.2 ?
    C54 C53 H53A . . 110.6 ?
    C52 C53 H53A . . 110.5 ?
    C54 C53 H53B . . 110.6 ?
    C52 C53 H53B . . 110.6 ?
    H53A C53 H53B . . 108.7 ?
    C53 C54 H54A . . 109.5 ?
    C53 C54 H54B . . 109.5 ?
    H54A C54 H54B . . 109.5 ?
    C53 C54 H54C . . 109.5 ?
    H54A C54 H54C . . 109.5 ?
    H54B C54 H54C . . 109.5 ?
    C51' C52' H52C . . 109.3 ?
    C53' C52' H52C . . 109.3 ?
    C51' C52' H52D . . 109.3 ?
    C53' C52' H52D . . 109.3 ?
    H52C C52' H52D . . 107.9 ?
    C54' C53' H53C . . 113.7 ?
    C52' C53' H53C . . 113.7 ?
    C54' C53' H53D . . 113.7 ?
    C52' C53' H53D . . 113.8 ?
    H53C C53' H53D . . 111.0 ?
    C53' C54' H54D . . 109.5 ?
    C53' C54' H54E . . 109.5 ?
    H54D C54' H54E . . 109.5 ?
    C53' C54' H54F . . 109.5 ?
    H54D C54' H54F . . 109.5 ?
    H54E C54' H54F . . 109.5 ?
    H1WA O1W H1WB . . 106.0 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N2 Co1 N1 C7 . . . . 7.99(7) ?
    N5 Co1 N1 C7 . . . . -170.43(7) ?
    N6 Co1 N1 C7 . . . . -89.06(7) ?
    N3 Co1 N1 C7 . . . . 10.71(14) ?
    N4 Co1 N1 C7 . . . . 107.98(7) ?
    N2 Co1 N1 C6 . . . . -176.94(7) ?
    N5 Co1 N1 C6 . . . . 4.64(7) ?
    N6 Co1 N1 C6 . . . . 86.01(7) ?
    N3 Co1 N1 C6 . . . . -174.23(9) ?
    N4 Co1 N1 C6 . . . . -76.95(7) ?
    N6 Co1 N2 C12 . . . . -96.28(8) ?
    N1 Co1 N2 C12 . . . . 175.01(8) ?
    N3 Co1 N2 C12 . . . . -4.17(7) ?
    N4 Co1 N2 C12 . . . . 83.43(8) ?
    N6 Co1 N2 C8 . . . . 83.72(7) ?
    N1 Co1 N2 C8 . . . . -4.99(7) ?
    N3 Co1 N2 C8 . . . . 175.83(8) ?
    N4 Co1 N2 C8 . . . . -96.57(7) ?
    N2 Co1 N3 C13 . . . . 5.88(7) ?
    N5 Co1 N3 C13 . . . . -175.69(7) ?
    N6 Co1 N3 C13 . . . . 102.44(7) ?
    N1 Co1 N3 C13 . . . . 3.17(15) ?
    N4 Co1 N3 C13 . . . . -94.72(7) ?
    N2 Co1 N3 C14 . . . . 177.28(8) ?
    N5 Co1 N3 C14 . . . . -4.29(8) ?
    N6 Co1 N3 C14 . . . . -86.16(8) ?
    N1 Co1 N3 C14 . . . . 174.57(9) ?
    N4 Co1 N3 C14 . . . . 76.68(8) ?
    N2 Co1 N4 C26 . . . . 177.41(7) ?
    N5 Co1 N4 C26 . . . . -0.47(7) ?
    N6 Co1 N4 C26 . . . . -3.54(14) ?
    N1 Co1 N4 C26 . . . . 96.04(7) ?
    N3 Co1 N4 C26 . . . . -101.34(7) ?
    N2 Co1 N4 C25 . . . . -11.81(7) ?
    N5 Co1 N4 C25 . . . . 170.31(7) ?
    N6 Co1 N4 C25 . . . . 167.24(9) ?
    N1 Co1 N4 C25 . . . . -93.18(7) ?
    N3 Co1 N4 C25 . . . . 69.44(7) ?
    N6 Co1 N5 C27 . . . . -178.92(7) ?
    N1 Co1 N5 C27 . . . . -90.14(7) ?
    N3 Co1 N5 C27 . . . . 89.51(7) ?
    N4 Co1 N5 C27 . . . . 2.00(7) ?
    N6 Co1 N5 C31 . . . . -2.26(6) ?
    N1 Co1 N5 C31 . . . . 86.52(7) ?
    N3 Co1 N5 C31 . . . . -93.83(7) ?
    N4 Co1 N5 C31 . . . . 178.67(7) ?
    N2 Co1 N6 C32 . . . . -175.47(6) ?
    N5 Co1 N6 C32 . . . . 2.41(6) ?
    N1 Co1 N6 C32 . . . . -94.61(6) ?
    N3 Co1 N6 C32 . . . . 102.68(6) ?
    N4 Co1 N6 C32 . . . . 5.47(14) ?
    N2 Co1 N6 C33 . . . . 0.00(7) ?
    N5 Co1 N6 C33 . . . . 177.88(7) ?
    N1 Co1 N6 C33 . . . . 80.86(7) ?
    N3 Co1 N6 C33 . . . . -81.85(7) ?
    N4 Co1 N6 C33 . . . . -179.05(9) ?
    C6 C1 C2 C3 . . . . -0.73(14) ?
    C1 C2 C3 C4 . . . . -0.34(15) ?
    C1 C2 C3 Cl1 . . . . 178.13(7) ?
    C2 C3 C4 C5 . . . . 0.52(15) ?
    Cl1 C3 C4 C5 . . . . -177.96(8) ?
    C3 C4 C5 C6 . . . . 0.38(15) ?
    C4 C5 C6 C1 . . . . -1.41(13) ?
    C4 C5 C6 N1 . . . . 179.90(8) ?
    C2 C1 C6 C5 . . . . 1.60(13) ?
    C2 C1 C6 N1 . . . . -179.74(8) ?
    C7 N1 C6 C5 . . . . -106.56(10) ?
    Co1 N1 C6 C5 . . . . 78.50(10) ?
    C7 N1 C6 C1 . . . . 74.79(11) ?
    Co1 N1 C6 C1 . . . . -100.15(8) ?
    C6 N1 C7 O1 . . . . -2.33(15) ?
    Co1 N1 C7 O1 . . . . 173.08(8) ?
    C6 N1 C7 C8 . . . . 175.64(8) ?
    Co1 N1 C7 C8 . . . . -8.95(10) ?
    C12 N2 C8 C9 . . . . -0.64(15) ?
    Co1 N2 C8 C9 . . . . 179.36(8) ?
    C12 N2 C8 C7 . . . . -178.47(9) ?
    Co1 N2 C8 C7 . . . . 1.53(11) ?
    O1 C7 C8 N2 . . . . -176.91(9) ?
    N1 C7 C8 N2 . . . . 4.97(11) ?
    O1 C7 C8 C9 . . . . 5.44(16) ?
    N1 C7 C8 C9 . . . . -172.69(10) ?
    N2 C8 C9 C10 . . . . 0.15(16) ?
    C7 C8 C9 C10 . . . . 177.64(10) ?
    C8 C9 C10 C11 . . . . 0.20(18) ?
    C9 C10 C11 C12 . . . . -0.07(19) ?
    C8 N2 C12 C11 . . . . 0.78(15) ?
    Co1 N2 C12 C11 . . . . -179.22(8) ?
    C8 N2 C12 C13 . . . . -178.12(9) ?
    Co1 N2 C12 C13 . . . . 1.88(11) ?
    C10 C11 C12 N2 . . . . -0.41(17) ?
    C10 C11 C12 C13 . . . . 178.30(11) ?
    C14 N3 C13 O2 . . . . 3.16(16) ?
    Co1 N3 C13 O2 . . . . 175.25(9) ?
    C14 N3 C13 C12 . . . . -178.34(8) ?
    Co1 N3 C13 C12 . . . . -6.26(11) ?
    N2 C12 C13 O2 . . . . -178.35(9) ?
    C11 C12 C13 O2 . . . . 2.86(18) ?
    N2 C12 C13 N3 . . . . 3.03(13) ?
    C11 C12 C13 N3 . . . . -175.76(11) ?
    C13 N3 C14 C15 . . . . -123.39(10) ?
    Co1 N3 C14 C15 . . . . 65.49(10) ?
    C13 N3 C14 C19 . . . . 57.34(12) ?
    Co1 N3 C14 C19 . . . . -113.78(9) ?
    C19 C14 C15 C16 . . . . -0.17(14) ?
    N3 C14 C15 C16 . . . . -179.45(9) ?
    C14 C15 C16 C17 . . . . 0.04(16) ?
    C15 C16 C17 C18 . . . . 0.48(16) ?
    C15 C16 C17 Cl2 . . . . -179.95(8) ?
    C16 C17 C18 C19 . . . . -0.86(15) ?
    Cl2 C17 C18 C19 . . . . 179.57(8) ?
    C17 C18 C19 C14 . . . . 0.74(15) ?
    C15 C14 C19 C18 . . . . -0.22(14) ?
    N3 C14 C19 C18 . . . . 179.06(8) ?
    C25 C20 C21 C22 . . . . -0.42(16) ?
    C20 C21 C22 C23 . . . . 0.69(17) ?
    C20 C21 C22 Cl3 . . . . -179.86(8) ?
    C21 C22 C23 C24 . . . . 0.00(17) ?
    Cl3 C22 C23 C24 . . . . -179.44(9) ?
    C22 C23 C24 C25 . . . . -0.99(17) ?
    C23 C24 C25 C20 . . . . 1.25(15) ?
    C23 C24 C25 N4 . . . . -176.15(9) ?
    C21 C20 C25 C24 . . . . -0.55(14) ?
    C21 C20 C25 N4 . . . . 176.88(9) ?
    C26 N4 C25 C24 . . . . -126.12(10) ?
    Co1 N4 C25 C24 . . . . 63.38(11) ?
    C26 N4 C25 C20 . . . . 56.50(12) ?
    Co1 N4 C25 C20 . . . . -114.00(8) ?
    C25 N4 C26 O3 . . . . 8.90(15) ?
    Co1 N4 C26 O3 . . . . -179.75(9) ?
    C25 N4 C26 C27 . . . . -172.24(7) ?
    Co1 N4 C26 C27 . . . . -0.89(10) ?
    C31 N5 C27 C28 . . . . 0.23(14) ?
    Co1 N5 C27 C28 . . . . 176.77(7) ?
    C31 N5 C27 C26 . . . . -179.52(8) ?
    Co1 N5 C27 C26 . . . . -2.98(10) ?
    O3 C26 C27 N5 . . . . -178.64(9) ?
    N4 C26 C27 N5 . . . . 2.38(11) ?
    O3 C26 C27 C28 . . . . 1.64(16) ?
    N4 C26 C27 C28 . . . . -177.34(10) ?
    N5 C27 C28 C29 . . . . 0.35(15) ?
    C26 C27 C28 C29 . . . . -179.94(10) ?
    C27 C28 C29 C30 . . . . -0.24(17) ?
    C28 C29 C30 C31 . . . . -0.43(17) ?
    C27 N5 C31 C30 . . . . -0.92(13) ?
    Co1 N5 C31 C30 . . . . -177.48(7) ?
    C27 N5 C31 C32 . . . . 178.30(8) ?
    Co1 N5 C31 C32 . . . . 1.74(10) ?
    C29 C30 C31 N5 . . . . 1.00(15) ?
    C29 C30 C31 C32 . . . . -178.09(10) ?
    C33 N6 C32 O4 . . . . 3.36(14) ?
    Co1 N6 C32 O4 . . . . 179.15(8) ?
    C33 N6 C32 C31 . . . . -177.85(7) ?
    Co1 N6 C32 C31 . . . . -2.06(9) ?
    N5 C31 C32 O4 . . . . 179.17(8) ?
    C30 C31 C32 O4 . . . . -1.68(15) ?
    N5 C31 C32 N6 . . . . 0.30(11) ?
    C30 C31 C32 N6 . . . . 179.45(9) ?
    C32 N6 C33 C38 . . . . 76.15(12) ?
    Co1 N6 C33 C38 . . . . -99.22(11) ?
    C32 N6 C33 C34 . . . . -105.87(11) ?
    Co1 N6 C33 C34 . . . . 78.76(11) ?
    C38 C33 C34 C35 . . . . 0.43(17) ?
    N6 C33 C34 C35 . . . . -177.60(11) ?
    C33 C34 C35 C36 . . . . -0.1(2) ?
    C34 C35 C36 C37 . . . . 0.1(2) ?
    C34 C35 C36 Cl4 . . . . 179.80(11) ?
    C35 C36 C37 C38 . . . . -0.4(2) ?
    Cl4 C36 C37 C38 . . . . 179.82(10) ?
    C34 C33 C38 C37 . . . . -0.82(17) ?
    N6 C33 C38 C37 . . . . 177.20(11) ?
    C36 C37 C38 C33 . . . . 0.8(2) ?
    C47 N7 C39 C40 . . . . 179.0(2) ?
    C43 N7 C39 C40 . . . . 52.9(2) ?
    C51 N7 C39 C40 . . . . -40.8(3) ?
    N7 C39 C40 C41 . . . . 151.8(2) ?
    C39 C40 C41 C42 . . . . 84.6(4) ?
    C51' N7 C39' C40' . . . . -75.94(19) ?
    C39' C40' C41' C42' . . . . -80.1(3) ?
    C47 N7 C43 C44 . . . . -58.2(3) ?
    C51 N7 C43 C44 . . . . 172.8(2) ?
    C39 N7 C43 C44 . . . . 62.4(2) ?
    N7 C43 C44 C45 . . . . -170.9(3) ?
    C43 C44 C45 C46 . . . . 175.4(3) ?
    C43' C44' C45' C46' . . . . -175.9(3) ?
    C43 N7 C47 C48 . . . . -59.3(2) ?
    C51 N7 C47 C48 . . . . 48.7(2) ?
    C39 N7 C47 C48 . . . . -178.77(15) ?
    N7 C47 C48 C49 . . . . -171.93(17) ?
    C47 C48 C49 C50 . . . . -173.65(19) ?
    C47' C48' C49' C50' . . . . -175.56(18) ?
    C47 N7 C51 C52 . . . . 64.6(3) ?
    C43 N7 C51 C52 . . . . -173.5(2) ?
    C39 N7 C51 C52 . . . . -67.1(2) ?
    N7 C51 C52 C53 . . . . -160.1(2) ?
    C51 C52 C53 C54 . . . . 168.3(3) ?
    C51' C52' C53' C54' . . . . -89.5(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1W H1WA O4 3_665 0.86 1.99 2.8487(11) 177.4
    O1W H1WB O1 . 0.86 2.00 2.8588(12) 173.8
