#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331820
loop_
_publ_author_name
'Gao, Ye'
'Twamley, Brendan'
'Shreeve, Jean'ne M.'
_publ_section_title
;
 Coordination Networks with Fluorinated Backbones
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1150
_journal_page_last               1155
_journal_paper_doi               10.1021/ic051608h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C42 H30 Co F12 N12, 2(Cl O4)'
_chemical_formula_sum            'C42 H30 Cl2 Co F12 N12 O8'
_chemical_formula_weight         1188.61
_chemical_name_common            'C42 H30 Co F12 N12, 2(Cl O4)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.591(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6994(10)
_cell_length_b                   23.8843(17)
_cell_length_c                   15.1402(11)
_cell_measurement_reflns_used    8700
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.76
_cell_volume                     4815.2(6)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31442
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+3.3750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                7336
_reflns_number_total             8708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051608hsup1.cif
_cod_data_source_block           bt729compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4331820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2A Cl 0.5658(6) 0.1032(3) 0.5018(4) 0.0263(10) Uani 0.60 1 d PD A 1
C17 C 0.3054(4) 0.4265(2) 0.1962(4) 0.0252(12) Uani 1 1 d . . .
C1 C 0.9481(4) 0.3742(2) 0.3891(3) 0.0271(11) Uani 1 1 d . . .
H1 H 0.9094 0.3417 0.3934 0.033 Uiso 1 1 calc R . .
C2 C 1.0469(4) 0.3799(2) 0.4277(4) 0.0305(12) Uani 1 1 d . . .
H2 H 1.0898 0.3529 0.4634 0.037 Uiso 1 1 calc R . .
C3 C 0.9892(3) 0.4568(2) 0.3546(3) 0.0239(11) Uani 1 1 d . . .
H3 H 0.9862 0.4937 0.3307 0.029 Uiso 1 1 calc R . .
C4 C 1.1735(4) 0.4568(3) 0.4253(4) 0.0338(13) Uani 1 1 d . . .
H4A H 1.2149 0.4394 0.4809 0.041 Uiso 1 1 calc R . .
H4B H 1.1691 0.4975 0.4368 0.041 Uiso 1 1 calc R . .
C5 C 0.8941(4) 0.4850(2) 0.1330(4) 0.0323(13) Uani 1 1 d . . .
H5 H 0.9199 0.4491 0.1240 0.039 Uiso 1 1 calc R . .
C6 C 0.9220(4) 0.5331(2) 0.0986(4) 0.0333(13) Uani 1 1 d . . .
H6 H 0.9697 0.5375 0.0626 0.040 Uiso 1 1 calc R . .
C7 C 0.8098(4) 0.5496(2) 0.1764(3) 0.0235(11) Uani 1 1 d . . .
H7 H 0.7644 0.5692 0.2040 0.028 Uiso 1 1 calc R . .
C8 C 0.8718(4) 0.6346(2) 0.1102(4) 0.0294(12) Uani 1 1 d . . .
H8A H 0.8037 0.6511 0.0992 0.035 Uiso 1 1 calc R . .
H8B H 0.8980 0.6408 0.0553 0.035 Uiso 1 1 calc R . .
C9 C 0.8009(4) 0.5405(2) 0.3983(4) 0.0309(12) Uani 1 1 d . . .
H9 H 0.8715 0.5348 0.4137 0.037 Uiso 1 1 calc R . .
C10 C 0.7534(4) 0.5828(2) 0.4292(4) 0.0341(13) Uani 1 1 d . . .
H10 H 0.7834 0.6122 0.4686 0.041 Uiso 1 1 calc R . .
C11 C 0.6449(4) 0.5299(2) 0.3388(3) 0.0287(12) Uani 1 1 d . . .
H11 H 0.5829 0.5164 0.3032 0.034 Uiso 1 1 calc R . .
C12 C 0.5715(4) 0.6122(2) 0.4040(4) 0.0353(13) Uani 1 1 d . . .
H12A H 0.5951 0.6358 0.4586 0.042 Uiso 1 1 calc R . .
H12B H 0.5148 0.5891 0.4136 0.042 Uiso 1 1 calc R . .
C13 C 0.5798(4) 0.4813(2) 0.1039(4) 0.0308(12) Uani 1 1 d . . .
H13 H 0.6219 0.5060 0.0806 0.037 Uiso 1 1 calc R . .
C14 C 0.4795(4) 0.4750(2) 0.0705(4) 0.0339(13) Uani 1 1 d . . .
H14 H 0.4390 0.4938 0.0196 0.041 Uiso 1 1 calc R . .
C15 C 0.5298(4) 0.4198(2) 0.1860(4) 0.0281(12) Uani 1 1 d . . .
H15 H 0.5288 0.3922 0.2310 0.034 Uiso 1 1 calc R . .
C16 C 0.3455(4) 0.4140(2) 0.1131(4) 0.0300(12) Uani 1 1 d . . .
H16A H 0.3463 0.3730 0.1037 0.036 Uiso 1 1 calc R . .
H16B H 0.3007 0.4310 0.0588 0.036 Uiso 1 1 calc R . .
C18 C 0.2571(4) 0.4760(2) 0.2053(3) 0.0252(11) Uani 1 1 d . . .
C19 C 0.2153(4) 0.4858(2) 0.2779(4) 0.0300(12) Uani 1 1 d . . .
C20 C 0.2230(4) 0.4480(2) 0.3474(4) 0.0292(13) Uani 1 1 d . . .
C21 C 0.2735(4) 0.3978(2) 0.3386(4) 0.0317(12) Uani 1 1 d . . .
C22 C 0.3131(4) 0.3880(2) 0.2656(4) 0.0368(14) Uani 1 1 d . . .
C23 C 0.6984(4) 0.3252(2) 0.3489(4) 0.0295(12) Uani 1 1 d . . .
H23 H 0.7275 0.3033 0.3094 0.035 Uiso 1 1 calc R . .
C24 C 0.6188(4) 0.3478(2) 0.4513(4) 0.0330(13) Uani 1 1 d . . .
H24 H 0.5817 0.3462 0.4970 0.040 Uiso 1 1 calc R . .
C25 C 0.6508(4) 0.3943(2) 0.4173(3) 0.0304(12) Uani 1 1 d . . .
H25 H 0.6400 0.4314 0.4355 0.036 Uiso 1 1 calc R . .
C26 C 0.6321(4) 0.2438(2) 0.4227(4) 0.0321(13) Uani 1 1 d . . .
H26A H 0.6011 0.2394 0.4752 0.038 Uiso 1 1 calc R . .
H26B H 0.6977 0.2243 0.4375 0.038 Uiso 1 1 calc R . .
C27 C 0.5656(4) 0.2169(2) 0.3405(4) 0.0295(13) Uani 1 1 d . . .
C28 C 0.4626(4) 0.2185(2) 0.3272(4) 0.0274(12) Uani 1 1 d . . .
C29 C 0.4015(4) 0.1919(2) 0.2543(4) 0.0292(12) Uani 1 1 d . . .
C30 C 0.4396(4) 0.1629(2) 0.1905(4) 0.0278(12) Uani 1 1 d . . .
C31 C 0.5438(4) 0.1629(2) 0.2047(4) 0.0297(12) Uani 1 1 d . . .
C32 C 0.6045(4) 0.1893(2) 0.2775(4) 0.0350(13) Uani 1 1 d . . .
C33 C 0.8657(4) 0.3429(2) 0.1700(3) 0.0249(11) Uani 1 1 d . . .
H33 H 0.9304 0.3579 0.1956 0.030 Uiso 1 1 calc R . .
C34 C 0.7479(5) 0.2878(2) 0.0947(4) 0.0373(14) Uani 1 1 d . . .
H34 H 0.7137 0.2579 0.0590 0.045 Uiso 1 1 calc R . .
C35 C 0.7060(4) 0.3301(2) 0.1334(3) 0.0310(12) Uani 1 1 d . . .
H35 H 0.6361 0.3350 0.1280 0.037 Uiso 1 1 calc R . .
C36 C 0.9284(6) 0.2608(3) 0.0959(4) 0.0471(17) Uani 1 1 d . . .
H36A H 0.9844 0.2842 0.0857 0.057 Uiso 1 1 calc R . .
H36B H 0.9004 0.2396 0.0394 0.057 Uiso 1 1 calc R . .
C37 C 0.9667(5) 0.2208(2) 0.1728(4) 0.0337(14) Uani 1 1 d . . .
C38 C 1.0475(4) 0.2350(2) 0.2433(4) 0.0354(13) Uani 1 1 d . . .
C39 C 1.0810(4) 0.1999(2) 0.3162(4) 0.0325(12) Uani 1 1 d . . .
C40 C 1.0357(4) 0.1490(2) 0.3230(3) 0.0276(11) Uani 1 1 d . . .
C41 C 0.9574(4) 0.1349(2) 0.2527(4) 0.0377(14) Uani 1 1 d . . .
C42 C 0.9232(5) 0.1697(2) 0.1801(4) 0.0415(15) Uani 1 1 d . . .
Co1 Co 0.76177(5) 0.43619(3) 0.26273(5) 0.01900(14) Uani 1 1 d . . .
F1 F 0.2483(2) 0.51530(13) 0.1403(2) 0.0408(8) Uani 1 1 d . . .
F2 F 0.1649(2) 0.53412(13) 0.2809(2) 0.0443(9) Uani 1 1 d . . .
F3 F 0.2824(3) 0.35891(16) 0.4039(2) 0.0544(10) Uani 1 1 d . . .
F4 F 0.3606(3) 0.33907(14) 0.2600(2) 0.0526(10) Uani 1 1 d . . .
F5 F 0.4200(2) 0.24542(13) 0.3867(2) 0.0374(8) Uani 1 1 d . . .
F6 F 0.3005(2) 0.19351(13) 0.2444(2) 0.0366(8) Uani 1 1 d . . .
F7 F 0.5851(2) 0.13552(13) 0.1441(2) 0.0411(8) Uani 1 1 d . . .
F8 F 0.7045(2) 0.18668(15) 0.2862(2) 0.0474(9) Uani 1 1 d . . .
F9 F 1.0928(3) 0.28459(14) 0.2416(3) 0.0594(10) Uani 1 1 d . . .
F10 F 1.1595(3) 0.21617(14) 0.3827(3) 0.0553(10) Uani 1 1 d . . .
F11 F 0.9126(3) 0.08478(16) 0.2546(3) 0.0820(16) Uani 1 1 d . . .
F12 F 0.8450(3) 0.15336(15) 0.1134(3) 0.0788(15) Uani 1 1 d . . .
N1 N 0.9117(3) 0.42204(18) 0.3427(3) 0.0243(9) Uani 1 1 d . . .
N2 N 1.0728(3) 0.43250(18) 0.4052(3) 0.0287(11) Uani 1 1 d . . .
N3 N 0.8238(3) 0.49473(17) 0.1824(3) 0.0223(9) Uani 1 1 d . . .
N4 N 0.8664(3) 0.57418(18) 0.1272(3) 0.0280(11) Uani 1 1 d . . .
N5 N 0.7328(3) 0.50667(16) 0.3412(3) 0.0218(9) Uani 1 1 d . . .
N6 N 0.6540(3) 0.57505(19) 0.3926(3) 0.0248(10) Uani 1 1 d . . .
N7 N 0.6108(3) 0.44592(16) 0.1774(3) 0.0238(10) Uani 1 1 d . . .
N8 N 0.4483(3) 0.43645(17) 0.1240(3) 0.0264(10) Uani 1 1 d . . .
N9 N 0.7011(3) 0.38041(17) 0.3524(3) 0.0256(9) Uani 1 1 d . . .
N10 N 0.6487(3) 0.30352(19) 0.4089(3) 0.0281(10) Uani 1 1 d . . .
N11 N 0.7812(3) 0.36495(16) 0.1822(3) 0.0230(9) Uani 1 1 d . . .
N12 N 0.8495(4) 0.29712(19) 0.1176(3) 0.0330(11) Uani 1 1 d . . .
Cl1 Cl 0.93446(10) 0.22638(6) 0.50969(9) 0.0371(3) Uani 1 1 d D . .
O1A O 1.0147(5) 0.2658(3) 0.5329(6) 0.0437(18) Uani 0.60 1 d PD B 1
O2A O 0.8562(5) 0.2429(3) 0.5543(5) 0.0429(17) Uani 0.60 1 d PD B 1
O3A O 0.8846(5) 0.2388(3) 0.4123(4) 0.0517(18) Uani 0.60 1 d PD B 1
O4A O 0.9562(6) 0.1704(2) 0.5155(7) 0.047(2) Uani 0.60 1 d PD B 1
O1B O 1.0303(5) 0.2420(4) 0.4900(7) 0.025(2) Uani 0.40 1 d PD B 2
O2B O 0.8619(6) 0.2670(4) 0.5045(7) 0.032(2) Uani 0.40 1 d PD B 2
O3B O 0.9696(6) 0.2072(4) 0.6080(5) 0.030(2) Uani 0.40 1 d PD B 2
O4B O 0.9056(7) 0.1738(3) 0.4631(7) 0.032(2) Uani 0.40 1 d PD B 2
O5A O 0.5648(9) 0.0926(4) 0.4096(6) 0.089(3) Uani 0.60 1 d PDU A 1
O6A O 0.6424(6) 0.1409(3) 0.5405(6) 0.055(2) Uani 0.60 1 d PDU A 1
O7A O 0.5789(6) 0.0502(3) 0.5423(6) 0.039(2) Uani 0.60 1 d PD A 1
O8A O 0.4728(14) 0.1277(11) 0.5011(17) 0.055(5) Uani 0.60 1 d PD A 1
Cl2B Cl 0.5626(11) 0.1039(5) 0.5297(6) 0.042(2) Uani 0.40 1 d PD C 2
O5B O 0.5755(8) 0.1108(4) 0.6265(7) 0.057(2) Uani 0.40 1 d PD C 2
O6B O 0.6442(9) 0.1220(5) 0.4894(10) 0.057(2) Uani 0.40 1 d PD C 2
O7B O 0.5477(11) 0.0451(6) 0.5085(13) 0.057(2) Uani 0.40 1 d PD C 2
O8B O 0.473(3) 0.133(2) 0.484(3) 0.057(2) Uani 0.40 1 d PD C 2
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'
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'
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
O7A Cl2A O8A 113.8(10) . .
O7A Cl2A O6A 113.1(7) . .
O8A Cl2A O6A 108.9(14) . .
O7A Cl2A O5A 104.0(7) . .
O8A Cl2A O5A 105.6(12) . .
O6A Cl2A O5A 111.1(7) . .
C18 C17 C22 116.6(5) . .
C18 C17 C16 121.9(5) . .
C22 C17 C16 121.4(5) . .
C2 C1 N1 110.1(5) . .
C2 C1 H1 124.9 . .
N1 C1 H1 124.9 . .
C1 C2 N2 106.1(4) . .
C1 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
N1 C3 N2 110.7(5) . .
N1 C3 H3 124.6 . .
N2 C3 H3 124.6 . .
N2 C4 C20 111.0(4) . 1_655
N2 C4 H4A 109.4 . .
C20 C4 H4A 109.4 1_655 .
N2 C4 H4B 109.4 . .
C20 C4 H4B 109.4 1_655 .
H4A C4 H4B 108.0 . .
C6 C5 N3 111.3(5) . .
C6 C5 H5 124.3 . .
N3 C5 H5 124.3 . .
C5 C6 N4 105.0(5) . .
C5 C6 H6 127.5 . .
N4 C6 H6 127.5 . .
N3 C7 N4 112.4(4) . .
N3 C7 H7 123.8 . .
N4 C7 H7 123.8 . .
N4 C8 C30 110.3(4) . 3
N4 C8 H8A 109.6 . .
C30 C8 H8A 109.6 3 .
N4 C8 H8B 109.6 . .
C30 C8 H8B 109.6 3 .
H8A C8 H8B 108.1 . .
C10 C9 N5 110.4(5) . .
C10 C9 H9 124.8 . .
N5 C9 H9 124.8 . .
C9 C10 N6 106.0(5) . .
C9 C10 H10 127.0 . .
N6 C10 H10 127.0 . .
N5 C11 N6 111.6(5) . .
N5 C11 H11 124.2 . .
N6 C11 H11 124.2 . .
N6 C12 C40 111.7(4) . 3_455
N6 C12 H12A 109.3 . .
C40 C12 H12A 109.3 3_455 .
N6 C12 H12B 109.3 . .
C40 C12 H12B 109.3 3_455 .
H12A C12 H12B 107.9 . .
C14 C13 N7 109.0(5) . .
C14 C13 H13 125.5 . .
N7 C13 H13 125.5 . .
C13 C14 N8 106.6(5) . .
C13 C14 H14 126.7 . .
N8 C14 H14 126.7 . .
N7 C15 N8 112.1(5) . .
N7 C15 H15 124.0 . .
N8 C15 H15 124.0 . .
N8 C16 C17 110.9(4) . .
N8 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
N8 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.0 . .
F1 C18 C19 118.9(5) . .
F1 C18 C17 119.2(5) . .
C19 C18 C17 121.8(5) . .
F2 C19 C18 119.0(5) . .
F2 C19 C20 119.0(5) . .
C18 C19 C20 121.9(5) . .
C19 C20 C21 116.1(5) . .
C19 C20 C4 122.6(5) . 1_455
C21 C20 C4 121.1(5) . 1_455
F3 C21 C22 119.6(5) . .
F3 C21 C20 118.8(5) . .
C22 C21 C20 121.6(5) . .
F4 C22 C21 119.4(5) . .
F4 C22 C17 118.8(5) . .
C21 C22 C17 121.8(5) . .
N9 C23 N10 111.6(5) . .
N9 C23 H23 124.2 . .
N10 C23 H23 124.2 . .
C25 C24 N10 107.6(4) . .
C25 C24 H24 126.2 . .
N10 C24 H24 126.2 . .
C24 C25 N9 109.9(5) . .
C24 C25 H25 125.0 . .
N9 C25 H25 125.0 . .
N10 C26 C27 112.4(4) . .
N10 C26 H26A 109.1 . .
C27 C26 H26A 109.1 . .
N10 C26 H26B 109.1 . .
C27 C26 H26B 109.1 . .
H26A C26 H26B 107.9 . .
C32 C27 C28 117.7(5) . .
C32 C27 C26 121.6(5) . .
C28 C27 C26 120.7(5) . .
F5 C28 C29 118.8(5) . .
F5 C28 C27 120.3(5) . .
C29 C28 C27 120.9(5) . .
F6 C29 C28 119.2(5) . .
F6 C29 C30 118.6(5) . .
C28 C29 C30 122.2(5) . .
C29 C30 C31 115.7(5) . .
C29 C30 C8 121.7(5) . 3_445
C31 C30 C8 122.6(5) . 3_445
F7 C31 C32 119.8(5) . .
F7 C31 C30 118.2(5) . .
C32 C31 C30 122.0(5) . .
F8 C32 C27 120.5(5) . .
F8 C32 C31 118.0(5) . .
C27 C32 C31 121.5(5) . .
N11 C33 N12 112.3(5) . .
N11 C33 H33 123.9 . .
N12 C33 H33 123.9 . .
C35 C34 N12 106.0(5) . .
C35 C34 H34 127.0 . .
N12 C34 H34 127.0 . .
C34 C35 N11 109.8(5) . .
C34 C35 H35 125.1 . .
N11 C35 H35 125.1 . .
N12 C36 C37 109.9(5) . .
N12 C36 H36A 109.7 . .
C37 C36 H36A 109.7 . .
N12 C36 H36B 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C42 C37 C38 115.9(5) . .
C42 C37 C36 123.3(6) . .
C38 C37 C36 120.8(6) . .
F9 C38 C39 119.0(5) . .
F9 C38 C37 119.3(5) . .
C39 C38 C37 121.6(5) . .
F10 C39 C38 118.8(5) . .
F10 C39 C40 119.6(5) . .
C38 C39 C40 121.7(5) . .
C41 C40 C39 116.4(5) . .
C41 C40 C12 122.8(5) . 3_545
C39 C40 C12 120.8(5) . 3_545
F11 C41 C40 118.7(5) . .
F11 C41 C42 119.0(5) . .
C40 C41 C42 122.3(5) . .
F12 C42 C41 119.2(5) . .
F12 C42 C37 118.7(5) . .
C41 C42 C37 122.1(5) . .
N11 Co1 N5 176.59(16) . .
N11 Co1 N1 88.03(15) . .
N5 Co1 N1 95.03(15) . .
N11 Co1 N3 94.35(15) . .
N5 Co1 N3 87.27(15) . .
N1 Co1 N3 88.20(16) . .
N11 Co1 N7 88.57(15) . .
N5 Co1 N7 88.37(15) . .
N1 Co1 N7 176.58(18) . .
N3 Co1 N7 92.38(15) . .
N11 Co1 N9 89.18(16) . .
N5 Co1 N9 89.28(15) . .
N1 Co1 N9 90.38(15) . .
N3 Co1 N9 176.14(17) . .
N7 Co1 N9 89.24(15) . .
C3 N1 C1 105.6(4) . .
C3 N1 Co1 127.3(3) . .
C1 N1 Co1 127.1(3) . .
C3 N2 C2 107.4(4) . .
C3 N2 C4 125.5(5) . .
C2 N2 C4 126.9(5) . .
C7 N3 C5 103.8(4) . .
C7 N3 Co1 127.7(3) . .
C5 N3 Co1 128.2(3) . .
C7 N4 C6 107.5(4) . .
C7 N4 C8 126.2(5) . .
C6 N4 C8 126.3(5) . .
C11 N5 C9 104.5(4) . .
C11 N5 Co1 126.9(3) . .
C9 N5 Co1 128.4(3) . .
C11 N6 C10 107.4(4) . .
C11 N6 C12 126.1(5) . .
C10 N6 C12 126.3(5) . .
C15 N7 C13 105.3(4) . .
C15 N7 Co1 126.9(3) . .
C13 N7 Co1 127.8(3) . .
C15 N8 C14 106.9(4) . .
C15 N8 C16 125.8(5) . .
C14 N8 C16 127.1(5) . .
C23 N9 C25 104.9(4) . .
C23 N9 Co1 126.3(4) . .
C25 N9 Co1 128.6(3) . .
C24 N10 C23 106.0(4) . .
C24 N10 C26 128.2(4) . .
C23 N10 C26 125.8(5) . .
C33 N11 C35 104.5(4) . .
C33 N11 Co1 128.6(3) . .
C35 N11 Co1 126.9(3) . .
C33 N12 C34 107.4(5) . .
C33 N12 C36 125.6(5) . .
C34 N12 C36 126.8(5) . .
O4A Cl1 O2B 146.6(5) . .
O4A Cl1 O1A 119.0(5) . .
O2B Cl1 O1A 93.0(5) . .
O2B Cl1 O4B 118.2(6) . .
O1A Cl1 O4B 142.9(5) . .
O4A Cl1 O2A 114.2(4) . .
O1A Cl1 O2A 108.5(4) . .
O4B Cl1 O2A 108.4(4) . .
O4A Cl1 O1B 94.0(5) . .
O2B Cl1 O1B 118.6(6) . .
O4B Cl1 O1B 106.1(6) . .
O2A Cl1 O1B 145.4(5) . .
O4A Cl1 O3A 107.4(5) . .
O2B Cl1 O3A 69.5(5) . .
O1A Cl1 O3A 104.9(4) . .
O4B Cl1 O3A 71.7(5) . .
O2A Cl1 O3A 100.8(4) . .
O1B Cl1 O3A 88.4(4) . .
O4A Cl1 O3B 68.2(5) . .
O2B Cl1 O3B 109.0(5) . .
O1A Cl1 O3B 84.8(5) . .
O4B Cl1 O3B 101.7(5) . .
O2A Cl1 O3B 74.0(5) . .
O1B Cl1 O3B 100.6(5) . .
O3A Cl1 O3B 170.1(4) . .
O7B Cl2B O5B 108.2(11) . .
O7B Cl2B O8B 108(3) . .
O5B Cl2B O8B 109(2) . .
O7B Cl2B O6B 106.2(13) . .
O5B Cl2B O6B 117.9(11) . .
O8B Cl2B O6B 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2A O7A 1.400(7) .
Cl2A O8A 1.401(9) .
Cl2A O6A 1.402(7) .
Cl2A O5A 1.415(8) .
C17 C18 1.378(7) .
C17 C22 1.382(8) .
C17 C16 1.516(7) .
C1 C2 1.349(7) .
C1 N1 1.373(6) .
C1 H1 0.9500 .
C2 N2 1.370(7) .
C2 H2 0.9500 .
C3 N1 1.325(6) .
C3 N2 1.351(7) .
C3 H3 0.9500 .
C4 N2 1.461(7) .
C4 C20 1.507(7) 1_655
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.353(7) .
C5 N3 1.372(7) .
C5 H5 0.9500 .
C6 N4 1.373(7) .
C6 H6 0.9500 .
C7 N3 1.324(6) .
C7 N4 1.332(7) .
C7 H7 0.9500 .
C8 N4 1.471(6) .
C8 C30 1.505(7) 3
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.344(7) .
C9 N5 1.375(7) .
C9 H9 0.9500 .
C10 N6 1.357(7) .
C10 H10 0.9500 .
C11 N5 1.319(6) .
C11 N6 1.340(7) .
C11 H11 0.9500 .
C12 N6 1.478(7) .
C12 C40 1.495(7) 3_455
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.356(7) .
C13 N7 1.382(7) .
C13 H13 0.9500 .
C14 N8 1.360(7) .
C14 H14 0.9500 .
C15 N7 1.306(7) .
C15 N8 1.340(7) .
C15 H15 0.9500 .
C16 N8 1.479(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C18 F1 1.345(6) .
C18 C19 1.373(7) .
C19 F2 1.350(6) .
C19 C20 1.373(8) .
C20 C21 1.405(8) .
C20 C4 1.507(7) 1_455
C21 F3 1.342(6) .
C21 C22 1.362(8) .
C22 F4 1.348(6) .
C23 N9 1.320(6) .
C23 N10 1.358(6) .
C23 H23 0.9500 .
C24 C25 1.341(7) .
C24 N10 1.350(7) .
C24 H24 0.9500 .
C25 N9 1.367(7) .
C25 H25 0.9500 .
C26 N10 1.467(7) .
C26 C27 1.503(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.368(8) .
C27 C28 1.379(8) .
C28 F5 1.346(6) .
C28 C29 1.374(7) .
C29 F6 1.357(6) .
C29 C30 1.385(7) .
C30 C31 1.394(7) .
C30 C8 1.505(7) 3_445
C31 F7 1.353(6) .
C31 C32 1.369(8) .
C32 F8 1.346(6) .
C33 N11 1.323(6) .
C33 N12 1.339(7) .
C33 H33 0.9500 .
C34 C35 1.360(8) .
C34 N12 1.372(8) .
C34 H34 0.9500 .
C35 N11 1.394(7) .
C35 H35 0.9500 .
C36 N12 1.481(7) .
C36 C37 1.502(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.374(8) .
C37 C38 1.387(8) .
C38 F9 1.340(6) .
C38 C39 1.377(8) .
C39 F10 1.346(6) .
C39 C40 1.379(8) .
C40 C41 1.364(8) .
C40 C12 1.495(7) 3_545
C41 F11 1.349(6) .
C41 C42 1.369(8) .
C42 F12 1.346(7) .
Co1 N11 2.146(4) .
Co1 N5 2.151(4) .
Co1 N1 2.152(4) .
Co1 N3 2.154(4) .
Co1 N7 2.178(4) .
Co1 N9 2.200(4) .
Cl1 O4A 1.369(5) .
Cl1 O2B 1.379(7) .
Cl1 O1A 1.428(6) .
Cl1 O4B 1.450(8) .
Cl1 O2A 1.450(6) .
Cl1 O1B 1.462(7) .
Cl1 O3A 1.502(6) .
Cl1 O3B 1.523(7) .
Cl2B O7B 1.445(11) .
Cl2B O5B 1.445(11) .
Cl2B O8B 1.447(12) .
Cl2B O6B 1.459(11) .
