#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215273
loop_
_publ_author_name
'Béziau, Antoine'
'Baudron, Stéphane A.'
'Rasoloarison, Dimby'
'Hosseini, Mir Wais'
_publ_section_title
;
 Rigid yet flexible heteroleptic Co(iii) dipyrrin complexes for the
 construction of heterometallic 1- and 2-D coordination polymers
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4973
_journal_paper_doi               10.1039/c4ce00273c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C156 H146 Cd5 Cl10 Co4 F24 N26 O16'
_chemical_formula_weight         4249.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.224(2)
_cell_angle_beta                 102.917(2)
_cell_angle_gamma                94.544(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3197(5)
_cell_length_b                   16.7537(9)
_cell_length_c                   24.2708(13)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.27
_cell_volume                     4396.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69501
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2126
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         23337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0606
_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)+(0.0533P)²+21.9601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                16503
_reflns_number_total             23337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00273c1.cif
_cod_data_source_block           CP12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215264--7215273.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7215273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 1.0084(5) 1.0670(3) 0.7398(2) 0.0264(11) Uani 1 1 d .
H1 H 1.0529 1.0298 0.7574 0.032 Uiso 1 1 calc R
C2 C 0.9224(5) 1.0474(3) 0.6862(2) 0.0281(12) Uani 1 1 d .
H2 H 0.9002 0.9962 0.6630 0.034 Uiso 1 1 calc R
C3 C 0.8782(5) 1.1183(3) 0.6749(2) 0.0281(11) Uani 1 1 d .
H3 H 0.8212 1.1246 0.6422 0.034 Uiso 1 1 calc R
C4 C 0.9358(5) 1.1807(3) 0.7227(2) 0.0226(10) Uani 1 1 d .
C5 C 0.9033(5) 1.2584(3) 0.73618(19) 0.0213(10) Uani 1 1 d .
C6 C 0.9447(5) 1.3090(3) 0.7896(2) 0.0207(10) Uani 1 1 d .
C7 C 0.9076(5) 1.3849(3) 0.8098(2) 0.0257(11) Uani 1 1 d .
H7 H 0.8489 1.4117 0.7892 0.031 Uiso 1 1 calc R
C8 C 0.9744(5) 1.4116(3) 0.8656(2) 0.0312(12) Uani 1 1 d .
H8 H 0.9683 1.4590 0.8902 0.037 Uiso 1 1 calc R
C9 C 1.0528(5) 1.3534(3) 0.8778(2) 0.0247(11) Uani 1 1 d .
H9 H 1.1098 1.3571 0.9125 0.030 Uiso 1 1 calc R
C10 C 0.8164(5) 1.2902(3) 0.69176(19) 0.0208(10) Uani 1 1 d .
C11 C 0.8538(5) 1.3179(3) 0.6470(2) 0.0262(11) Uani 1 1 d .
H11 H 0.9324 1.3127 0.6425 0.031 Uiso 1 1 calc R
C12 C 0.7736(5) 1.3534(4) 0.6091(2) 0.0292(12) Uani 1 1 d .
H12 H 0.8008 1.3727 0.5797 0.035 Uiso 1 1 calc R
C13 C 0.6211(5) 1.3312(4) 0.6541(2) 0.0309(12) Uani 1 1 d .
H13 H 0.5401 1.3333 0.6558 0.037 Uiso 1 1 calc R
C14 C 0.6964(5) 1.2967(3) 0.6951(2) 0.0287(12) Uani 1 1 d .
H14 H 0.6670 1.2783 0.7242 0.034 Uiso 1 1 calc R
C15 C 1.1943(5) 1.3351(3) 0.7627(2) 0.0246(11) Uani 1 1 d .
H15 H 1.1699 1.3754 0.7873 0.030 Uiso 1 1 calc R
C16 C 1.2270(5) 1.3464(3) 0.7116(2) 0.0284(12) Uani 1 1 d .
H16 H 1.2277 1.3943 0.6969 0.034 Uiso 1 1 calc R
C17 C 1.2575(5) 1.2737(3) 0.6875(2) 0.0262(11) Uani 1 1 d .
H17 H 1.2822 1.2627 0.6533 0.031 Uiso 1 1 calc R
C18 C 1.2439(5) 1.2184(3) 0.72501(18) 0.0192(9) Uani 1 1 d .
C19 C 1.2840(5) 1.1415(3) 0.72410(19) 0.0204(10) Uani 1 1 d .
C20 C 1.2901(5) 1.0976(3) 0.76857(19) 0.0210(10) Uani 1 1 d .
C21 C 1.3476(5) 1.0272(3) 0.7759(2) 0.0282(11) Uani 1 1 d .
H21 H 1.3838 0.9973 0.7499 0.034 Uiso 1 1 calc R
C22 C 1.3399(6) 1.0112(3) 0.8288(2) 0.0322(13) Uani 1 1 d .
H22 H 1.3710 0.9689 0.8458 0.039 Uiso 1 1 calc R
C23 C 1.2763(5) 1.0708(3) 0.8522(2) 0.0246(11) Uani 1 1 d .
H23 H 1.2574 1.0735 0.8877 0.030 Uiso 1 1 calc R
C24 C 1.3324(5) 1.1085(3) 0.67418(19) 0.0220(10) Uani 1 1 d .
C25 C 1.4530(5) 1.1264(4) 0.6747(2) 0.0317(13) Uani 1 1 d .
H25 H 1.5065 1.1586 0.7068 0.038 Uiso 1 1 calc R
C26 C 1.4938(5) 1.0958(4) 0.6268(2) 0.0332(13) Uani 1 1 d .
H26 H 1.5755 1.1089 0.6275 0.040 Uiso 1 1 calc R
C27 C 1.3056(5) 1.0310(4) 0.5798(2) 0.0308(12) Uani 1 1 d .
H27 H 1.2538 0.9986 0.5473 0.037 Uiso 1 1 calc R
C28 C 1.2579(5) 1.0589(4) 0.6260(2) 0.0320(13) Uani 1 1 d .
H28 H 1.1762 1.0443 0.6247 0.038 Uiso 1 1 calc R
C29 C 1.0422(6) 1.1190(4) 0.9634(2) 0.0352(13) Uani 1 1 d .
C30 C 1.1109(5) 1.1692(3) 0.9308(2) 0.0245(11) Uani 1 1 d .
C31 C 1.2140(5) 1.2212(4) 0.9629(2) 0.0302(12) Uani 1 1 d .
H31 H 1.2350 1.2254 1.0026 0.036 Uiso 1 1 calc R
C32 C 1.2852(5) 1.2664(3) 0.9376(2) 0.0231(10) Uani 1 1 d .
C33 C 1.3935(6) 1.3255(4) 0.9763(2) 0.0355(14) Uani 1 1 d .
C34 C -0.0774(5) 1.4496(3) 0.2203(2) 0.0253(11) Uani 1 1 d .
H34 H -0.1285 1.4773 0.1964 0.030 Uiso 1 1 calc R
C35 C 0.0030(5) 1.4876(3) 0.2726(2) 0.0303(12) Uani 1 1 d .
H35 H 0.0147 1.5426 0.2888 0.036 Uiso 1 1 calc R
C36 C 0.0606(5) 1.4269(3) 0.2948(2) 0.0279(11) Uani 1 1 d .
H36 H 0.1185 1.4328 0.3295 0.034 Uiso 1 1 calc R
C37 C 0.0156(5) 1.3534(3) 0.25488(19) 0.0226(10) Uani 1 1 d .
C38 C 0.0596(4) 1.2787(3) 0.25402(19) 0.0208(10) Uani 1 1 d .
C39 C 0.0233(5) 1.2126(3) 0.2084(2) 0.0234(10) Uani 1 1 d .
C40 C 0.0714(5) 1.1369(4) 0.2025(2) 0.0328(13) Uani 1 1 d .
H40 H 0.1332 1.1208 0.2292 0.039 Uiso 1 1 calc R
C41 C 0.0095(6) 1.0920(4) 0.1502(3) 0.0407(15) Uani 1 1 d .
H41 H 0.0224 1.0401 0.1343 0.049 Uiso 1 1 calc R
C42 C -0.0761(6) 1.1391(4) 0.1254(2) 0.0324(13) Uani 1 1 d .
H42 H -0.1313 1.1224 0.0899 0.039 Uiso 1 1 calc R
C43 C 0.1569(5) 1.2682(3) 0.3033(2) 0.0236(10) Uani 1 1 d .
C44 C 0.1284(5) 1.2465(4) 0.3520(2) 0.0360(14) Uani 1 1 d .
H44 H 0.0478 1.2399 0.3549 0.043 Uiso 1 1 calc R
C45 C 0.2226(5) 1.2349(4) 0.3962(2) 0.0354(14) Uani 1 1 d .
H45 H 0.2033 1.2198 0.4287 0.042 Uiso 1 1 calc R
C46 C 0.3647(5) 1.2675(4) 0.3486(2) 0.0301(12) Uani 1 1 d .
H46 H 0.4464 1.2757 0.3476 0.036 Uiso 1 1 calc R
C47 C 0.2769(5) 1.2799(4) 0.3025(2) 0.0294(12) Uani 1 1 d .
H47 H 0.2993 1.2961 0.2710 0.035 Uiso 1 1 calc R
C48 C -0.2174(5) 1.1875(3) 0.2373(2) 0.0241(11) Uani 1 1 d .
H48 H -0.1908 1.1432 0.2172 0.029 Uiso 1 1 calc R
C49 C -0.2404(5) 1.1906(3) 0.2922(2) 0.0276(11) Uani 1 1 d .
H49 H -0.2316 1.1501 0.3144 0.033 Uiso 1 1 calc R
C50 C -0.2781(5) 1.2648(3) 0.3064(2) 0.0262(11) Uani 1 1 d .
H50 H -0.2987 1.2848 0.3406 0.031 Uiso 1 1 calc R
C51 C -0.2802(5) 1.3063(3) 0.25921(19) 0.0206(10) Uani 1 1 d .
C52 C -0.3298(5) 1.3779(3) 0.2500(2) 0.0208(10) Uani 1 1 d .
C53 C -0.3460(5) 1.4055(3) 0.1979(2) 0.0214(10) Uani 1 1 d .
C54 C -0.4036(5) 1.4727(3) 0.1822(2) 0.0295(12) Uani 1 1 d .
H54 H -0.4391 1.5086 0.2052 0.035 Uiso 1 1 calc R
C55 C -0.3977(6) 1.4754(4) 0.1263(2) 0.0346(13) Uani 1 1 d .
H55 H -0.4284 1.5132 0.1043 0.041 Uiso 1 1 calc R
C56 C -0.3369(5) 1.4107(3) 0.1093(2) 0.0293(12) Uani 1 1 d .
H56 H -0.3206 1.3987 0.0731 0.035 Uiso 1 1 calc R
C57 C -0.3712(5) 1.4256(3) 0.2978(2) 0.0226(10) Uani 1 1 d .
C58 C -0.4932(5) 1.4313(3) 0.2933(2) 0.0294(12) Uani 1 1 d .
H58 H -0.5510 1.4056 0.2604 0.035 Uiso 1 1 calc R
C59 C -0.5286(5) 1.4759(4) 0.3387(2) 0.0304(12) Uani 1 1 d .
H59 H -0.6114 1.4787 0.3360 0.036 Uiso 1 1 calc R
C60 C -0.3309(5) 1.5097(3) 0.3906(2) 0.0283(12) Uani 1 1 d .
H60 H -0.2747 1.5367 0.4237 0.034 Uiso 1 1 calc R
C61 C -0.2886(5) 1.4650(3) 0.3475(2) 0.0283(12) Uani 1 1 d .
H61 H -0.2055 1.4615 0.3519 0.034 Uiso 1 1 calc R
C62 C -0.4224(6) 1.1250(4) 0.0194(3) 0.0430(16) Uani 1 1 d .
C63 C -0.3239(5) 1.1950(3) 0.0495(2) 0.0267(11) Uani 1 1 d .
C64 C -0.2593(5) 1.2329(4) 0.0171(2) 0.0322(13) Uani 1 1 d .
H64 H -0.2789 1.2160 -0.0226 0.039 Uiso 1 1 calc R
C65 C -0.1661(5) 1.2955(4) 0.0421(2) 0.0288(12) Uani 1 1 d .
C66 C -0.1038(6) 1.3364(4) 0.0025(2) 0.0403(15) Uani 1 1 d .
C67 C 0.5060(6) 1.0982(4) 0.3343(2) 0.0371(14) Uani 1 1 d .
H67A H 0.4215 1.0865 0.3343 0.056 Uiso 1 1 calc R
H67B H 0.5436 1.0488 0.3333 0.056 Uiso 1 1 calc R
H67C H 0.5119 1.1211 0.3011 0.056 Uiso 1 1 calc R
N1 N 1.0172(4) 1.1463(2) 0.76182(16) 0.0192(8) Uani 1 1 d .
N2 N 1.0366(4) 1.2912(2) 0.83348(16) 0.0194(8) Uani 1 1 d .
N3 N 0.6590(4) 1.3612(3) 0.61273(17) 0.0261(10) Uani 1 1 d .
N4 N 1.2032(4) 1.2588(2) 0.77094(15) 0.0181(8) Uani 1 1 d .
N5 N 1.2464(4) 1.1231(2) 0.81718(16) 0.0203(8) Uani 1 1 d .
N6 N 1.4232(4) 1.0486(3) 0.57976(17) 0.0237(9) Uani 1 1 d .
N7 N -0.0723(4) 1.3708(2) 0.20902(16) 0.0199(8) Uani 1 1 d .
N8 N -0.0687(4) 1.2120(3) 0.15962(17) 0.0212(9) Uani 1 1 d .
N9 N 0.3377(4) 1.2442(3) 0.39455(17) 0.0240(9) Uani 1 1 d .
N10 N -0.2383(4) 1.2558(2) 0.21795(16) 0.0207(8) Uani 1 1 d .
N11 N -0.3046(4) 1.3676(3) 0.15089(17) 0.0211(9) Uani 1 1 d .
N12 N -0.4482(4) 1.5154(3) 0.38654(17) 0.0242(9) Uani 1 1 d .
O1 O 1.0709(3) 1.1538(2) 0.87735(13) 0.0216(7) Uani 1 1 d .
O2 O 1.2713(3) 1.2706(2) 0.88497(13) 0.0227(7) Uani 1 1 d .
O3 O -0.3096(3) 1.2083(2) 0.10361(14) 0.0236(8) Uani 1 1 d .
O4 O -0.1269(3) 1.3271(2) 0.09443(14) 0.0247(8) Uani 1 1 d .
O5 O 0.5658(4) 1.1541(2) 0.38440(16) 0.0314(9) Uani 1 1 d .
H5 H 0.5999 1.1294 0.4088 0.047 Uiso 1 1 calc R
F1 F 0.9266(4) 1.0962(3) 0.93607(17) 0.0532(11) Uani 1 1 d .
F2 F 1.0434(4) 1.1595(3) 1.01588(16) 0.0618(13) Uani 1 1 d .
F3 F 1.0928(4) 1.0516(3) 0.97103(19) 0.0578(11) Uani 1 1 d .
F4 F 1.4350(4) 1.3026(3) 1.02575(17) 0.0709(15) Uani 1 1 d .
F5 F 1.3608(5) 1.3984(3) 0.9881(2) 0.0840(17) Uani 1 1 d .
F6 F 1.4850(4) 1.3346(4) 0.95273(18) 0.0764(16) Uani 1 1 d .
F7 F -0.3792(5) 1.0550(3) 0.0243(3) 0.103(2) Uani 1 1 d .
F8 F -0.4653(5) 1.1248(4) -0.03480(19) 0.105(2) Uani 1 1 d .
F9 F -0.5164(4) 1.1226(3) 0.0424(2) 0.0809(17) Uani 1 1 d .
F10 F -0.1109(5) 1.2890(3) -0.04695(17) 0.0758(16) Uani 1 1 d .
F11 F 0.0143(4) 1.3585(4) 0.02560(19) 0.0763(16) Uani 1 1 d .
F12 F -0.1533(6) 1.4016(4) -0.0082(3) 0.098(2) Uani 1 1 d .
Cl1 Cl 0.35278(12) 0.86080(7) 0.47260(5) 0.0252(3) Uani 1 1 d .
Cl2 Cl 0.33381(12) 1.06592(7) 0.43720(5) 0.0254(3) Uani 1 1 d .
Cl3 Cl 0.37874(12) 1.27728(8) 0.54059(5) 0.0264(3) Uani 1 1 d .
Cl4 Cl 0.62629(12) 1.33372(7) 0.46587(5) 0.0242(2) Uani 1 1 d .
Cl5 Cl 0.34548(12) 1.45431(8) 0.45908(5) 0.0260(3) Uani 1 1 d .
Co1 Co 1.14063(6) 1.20703(4) 0.82465(2) 0.01699(14) Uani 1 1 d .
Co2 Co -0.18741(6) 1.29008(4) 0.15512(3) 0.01821(14) Uani 1 1 d .
Cd1 Cd 0.5000 1.0000 0.5000 0.02059(11) Uani 1 2 d S
Cd2 Cd 0.51763(4) 1.41127(2) 0.537479(14) 0.02163(9) Uani 1 1 d .
Cd3 Cd 0.48288(4) 1.20318(2) 0.464279(14) 0.02170(9) Uani 1 1 d .
C68 C 0.2440(11) 1.3385(6) 0.1358(3) 0.091(4) Uani 1 1 d .
H68A H 0.1664 1.3044 0.1210 0.110 Uiso 1 1 calc R
H68B H 0.2772 1.3465 0.1032 0.110 Uiso 1 1 calc R
C69 C 0.2233(7) 1.4165(5) 0.1647(3) 0.0559(19) Uani 1 1 d .
H69A H 0.1965 1.4097 0.1986 0.084 Uiso 1 1 calc R
H69B H 0.1618 1.4387 0.1394 0.084 Uiso 1 1 calc R
H69C H 0.2978 1.4529 0.1751 0.084 Uiso 1 1 calc R
C70 C 0.3520(11) 1.2249(6) 0.1437(3) 0.088(4) Uani 1 1 d .
H70A H 0.3970 1.2363 0.1157 0.105 Uiso 1 1 calc R
H70B H 0.2768 1.1908 0.1233 0.105 Uiso 1 1 calc R
C71 C 0.4256(7) 1.1799(5) 0.1844(3) 0.059(2) Uani 1 1 d .
H71A H 0.4952 1.2156 0.2081 0.088 Uiso 1 1 calc R
H71B H 0.4526 1.1345 0.1631 0.088 Uiso 1 1 calc R
H71C H 0.3766 1.1606 0.2082 0.088 Uiso 1 1 calc R
O6 O 0.3238(4) 1.2980(3) 0.17130(17) 0.0406(10) Uani 1 1 d .
C73 C 1.5872(12) 1.2590(6) 0.8446(3) 0.100(4) Uani 1 1 d .
H73A H 1.6522 1.2806 0.8785 0.120 Uiso 1 1 calc R
H73B H 1.5226 1.2305 0.8569 0.120 Uiso 1 1 calc R
C74 C 1.5401(7) 1.3263(5) 0.8192(3) 0.0523(18) Uani 1 1 d .
H74A H 1.6059 1.3594 0.8117 0.079 Uiso 1 1 calc R
H74B H 1.5025 1.3587 0.8452 0.079 Uiso 1 1 calc R
H74C H 1.4807 1.3054 0.7837 0.079 Uiso 1 1 calc R
C75 C 1.6892(13) 1.1424(6) 0.8326(4) 0.103(4) Uani 1 1 d .
H75A H 1.6368 1.1186 0.8538 0.123 Uiso 1 1 calc R
H75B H 1.7646 1.1670 0.8599 0.123 Uiso 1 1 calc R
C76 C 1.7168(8) 1.0778(5) 0.7912(4) 0.064(2) Uani 1 1 d .
H76A H 1.6425 1.0522 0.7645 0.096 Uiso 1 1 calc R
H76B H 1.7554 1.0381 0.8111 0.096 Uiso 1 1 calc R
H76C H 1.7706 1.1005 0.7708 0.096 Uiso 1 1 calc R
O7 O 1.6320(4) 1.2034(3) 0.80746(18) 0.0422(11) Uani 1 1 d .
C77 C 0.8665(7) 1.1811(5) 0.4619(3) 0.0525(19) Uani 1 1 d .
H77 H 0.8310 1.2228 0.4798 0.063 Uiso 1 1 calc R
C78 C 1.0306(10) 1.1005(9) 0.4653(5) 0.115(3) Uani 1 1 d .
H78A H 1.0153 1.0525 0.4807 0.172 Uiso 1 1 calc R
H78B H 1.1170 1.1167 0.4738 0.172 Uiso 1 1 calc R
H78C H 0.9986 1.0891 0.4243 0.172 Uiso 1 1 calc R
C79 C 1.0322(10) 1.2058(9) 0.5476(5) 0.115(3) Uani 1 1 d .
H79A H 1.0141 1.1738 0.5747 0.172 Uiso 1 1 calc R
H79B H 1.0038 1.2580 0.5549 0.172 Uiso 1 1 calc R
H79C H 1.1188 1.2130 0.5513 0.172 Uiso 1 1 calc R
O8 O 0.8121(4) 1.1470(3) 0.41490(19) 0.0459(11) Uani 1 1 d .
N13 N 0.9725(6) 1.1648(6) 0.4904(3) 0.073(2) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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
N1 C1 C2 110.9(5) . .
N1 C1 H1 124.5 . .
C2 C1 H1 124.5 . .
C3 C2 C1 106.8(5) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.1(5) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C5 C4 N1 122.7(4) . .
C5 C4 C3 127.8(5) . .
N1 C4 C3 108.3(4) . .
C4 C5 C6 124.3(4) . .
C4 C5 C10 119.0(4) . .
C6 C5 C10 116.7(4) . .
C5 C6 N2 123.0(5) . .
C5 C6 C7 128.9(5) . .
N2 C6 C7 108.1(4) . .
C8 C7 C6 107.5(5) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 106.1(5) . .
C7 C8 H8 127.0 . .
C9 C8 H8 127.0 . .
N2 C9 C8 112.1(5) . .
N2 C9 H9 124.0 . .
C8 C9 H9 124.0 . .
C11 C10 C14 117.6(5) . .
C11 C10 C5 120.9(5) . .
C14 C10 C5 121.4(4) . .
C10 C11 C12 119.6(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N3 C12 C11 123.0(5) . .
N3 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N3 C13 C14 123.3(5) . .
N3 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C10 118.9(5) . .
C13 C14 H14 120.5 . .
C10 C14 H14 120.5 . .
N4 C15 C16 110.8(5) . .
N4 C15 H15 124.6 . .
C16 C15 H15 124.6 . .
C17 C16 C15 107.3(5) . .
C17 C16 H16 126.4 . .
C15 C16 H16 126.4 . .
C16 C17 C18 106.6(4) . .
C16 C17 H17 126.7 . .
C18 C17 H17 126.7 . .
C19 C18 N4 122.9(4) . .
C19 C18 C17 127.7(4) . .
N4 C18 C17 108.5(4) . .
C20 C19 C18 124.4(4) . .
C20 C19 C24 118.5(4) . .
C18 C19 C24 116.9(4) . .
C19 C20 N5 123.0(5) . .
C19 C20 C21 128.3(5) . .
N5 C20 C21 108.5(4) . .
C22 C21 C20 106.9(5) . .
C22 C21 H21 126.5 . .
C20 C21 H21 126.5 . .
C21 C22 C23 106.7(5) . .
C21 C22 H22 126.7 . .
C23 C22 H22 126.7 . .
N5 C23 C22 111.4(5) . .
N5 C23 H23 124.3 . .
C22 C23 H23 124.3 . .
C25 C24 C28 118.0(5) . .
C25 C24 C19 120.7(4) . .
C28 C24 C19 121.2(5) . .
C24 C25 C26 118.8(5) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
N6 C26 C25 124.0(5) . .
N6 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
N6 C27 C28 122.8(5) . .
N6 C27 H27 118.6 . .
C28 C27 H27 118.6 . .
C24 C28 C27 119.6(5) . .
C24 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
F1 C29 F3 106.9(5) . .
F1 C29 F2 107.2(5) . .
F3 C29 F2 106.5(5) . .
F1 C29 C30 112.7(5) . .
F3 C29 C30 110.8(5) . .
F2 C29 C30 112.2(5) . .
O1 C30 C31 128.1(5) . .
O1 C30 C29 114.5(5) . .
C31 C30 C29 117.2(4) . .
C32 C31 C30 121.9(5) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
O2 C32 C31 128.8(5) . .
O2 C32 C33 112.4(5) . .
C31 C32 C33 118.6(4) . .
F6 C33 F5 105.9(6) . .
F6 C33 F4 107.5(6) . .
F5 C33 F4 106.9(5) . .
F6 C33 C32 113.5(5) . .
F5 C33 C32 110.5(5) . .
F4 C33 C32 112.2(5) . .
N7 C34 C35 112.5(5) . .
N7 C34 H34 123.8 . .
C35 C34 H34 123.8 . .
C36 C35 C34 106.0(5) . .
C36 C35 H35 127.0 . .
C34 C35 H35 127.0 . .
C35 C36 C37 107.2(5) . .
C35 C36 H36 126.4 . .
C37 C36 H36 126.4 . .
C38 C37 N7 122.8(4) . .
C38 C37 C36 128.3(5) . .
N7 C37 C36 108.2(4) . .
C37 C38 C39 124.8(5) . .
C37 C38 C43 118.4(4) . .
C39 C38 C43 116.7(5) . .
N8 C39 C38 123.8(5) . .
N8 C39 C40 108.3(4) . .
C38 C39 C40 127.8(5) . .
C41 C40 C39 107.1(5) . .
C41 C40 H40 126.5 . .
C39 C40 H40 126.5 . .
C40 C41 C42 106.9(5) . .
C40 C41 H41 126.5 . .
C42 C41 H41 126.5 . .
N8 C42 C41 111.1(5) . .
N8 C42 H42 124.5 . .
C41 C42 H42 124.5 . .
C47 C43 C44 118.1(5) . .
C47 C43 C38 121.1(5) . .
C44 C43 C38 120.8(5) . .
C45 C44 C43 118.5(5) . .
C45 C44 H44 120.7 . .
C43 C44 H44 120.7 . .
N9 C45 C44 123.2(5) . .
N9 C45 H45 118.4 . .
C44 C45 H45 118.4 . .
N9 C46 C47 122.7(5) . .
N9 C46 H46 118.7 . .
C47 C46 H46 118.7 . .
C43 C47 C46 119.4(5) . .
C43 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
N10 C48 C49 111.4(5) . .
N10 C48 H48 124.3 . .
C49 C48 H48 124.3 . .
C50 C49 C48 106.3(5) . .
C50 C49 H49 126.8 . .
C48 C49 H49 126.8 . .
C49 C50 C51 107.6(4) . .
C49 C50 H50 126.2 . .
C51 C50 H50 126.2 . .
C52 C51 N10 123.7(4) . .
C52 C51 C50 128.4(5) . .
N10 C51 C50 107.3(4) . .
C53 C52 C51 123.5(4) . .
C53 C52 C57 118.6(4) . .
C51 C52 C57 117.9(4) . .
C52 C53 N11 123.4(5) . .
C52 C53 C54 128.4(5) . .
N11 C53 C54 108.3(4) . .
C55 C54 C53 107.2(5) . .
C55 C54 H54 126.4 . .
C53 C54 H54 126.4 . .
C54 C55 C56 106.5(5) . .
C54 C55 H55 126.8 . .
C56 C55 H55 126.8 . .
N11 C56 C55 112.1(5) . .
N11 C56 H56 124.0 . .
C55 C56 H56 124.0 . .
C58 C57 C61 118.6(5) . .
C58 C57 C52 120.3(4) . .
C61 C57 C52 121.1(5) . .
C57 C58 C59 118.8(5) . .
C57 C58 H58 120.6 . .
C59 C58 H58 120.6 . .
N12 C59 C58 122.6(5) . .
N12 C59 H59 118.7 . .
C58 C59 H59 118.7 . .
N12 C60 C61 122.5(5) . .
N12 C60 H60 118.7 . .
C61 C60 H60 118.7 . .
C57 C61 C60 119.2(5) . .
C57 C61 H61 120.4 . .
C60 C61 H61 120.4 . .
F8 C62 F9 106.4(6) . .
F8 C62 F7 107.9(6) . .
F9 C62 F7 104.5(7) . .
F8 C62 C63 114.2(6) . .
F9 C62 C63 113.4(5) . .
F7 C62 C63 109.8(6) . .
O3 C63 C64 128.4(5) . .
O3 C63 C62 112.7(5) . .
C64 C63 C62 118.8(5) . .
C63 C64 C65 121.6(5) . .
C63 C64 H64 119.2 . .
C65 C64 H64 119.2 . .
O4 C65 C64 128.7(5) . .
O4 C65 C66 113.3(5) . .
C64 C65 C66 117.9(5) . .
F12 C66 F10 107.5(6) . .
F12 C66 F11 107.7(6) . .
F10 C66 F11 105.9(6) . .
F12 C66 C65 110.3(5) . .
F10 C66 C65 113.0(5) . .
F11 C66 C65 112.1(5) . .
O5 C67 H67A 109.5 . .
O5 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O5 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C1 N1 C4 106.9(4) . .
C1 N1 Co1 127.1(4) . .
C4 N1 Co1 124.6(3) . .
C9 N2 C6 106.2(4) . .
C9 N2 Co1 127.1(4) . .
C6 N2 Co1 125.5(3) . .
C13 N3 C12 117.5(4) . .
C13 N3 Cd2 121.5(4) . .
C12 N3 Cd2 120.4(3) . .
C15 N4 C18 106.8(4) . .
C15 N4 Co1 127.1(3) . .
C18 N4 Co1 124.9(3) . .
C23 N5 C20 106.5(4) . .
C23 N5 Co1 127.5(4) . .
C20 N5 Co1 125.4(3) . .
C26 N6 C27 116.7(4) . .
C26 N6 Cd1 121.7(4) . 1_655
C27 N6 Cd1 121.6(3) . 1_655
C34 N7 C37 106.2(4) . .
C34 N7 Co2 128.0(4) . .
C37 N7 Co2 123.8(3) . .
C42 N8 C39 106.6(4) . .
C42 N8 Co2 128.0(4) . .
C39 N8 Co2 123.4(3) . .
C45 N9 C46 118.1(5) . .
C45 N9 Cd3 119.5(3) . .
C46 N9 Cd3 121.9(4) . .
C48 N10 C51 107.4(4) . .
C48 N10 Co2 126.6(4) . .
C51 N10 Co2 124.7(3) . .
C56 N11 C53 106.0(4) . .
C56 N11 Co2 127.2(4) . .
C53 N11 Co2 124.7(3) . .
C60 N12 C59 118.3(4) . .
C60 N12 Cd2 121.5(3) . 2_586
C59 N12 Cd2 120.1(4) . 2_586
C30 O1 Co1 123.9(3) . .
C32 O2 Co1 123.4(3) . .
C63 O3 Co2 123.4(3) . .
C65 O4 Co2 123.6(4) . .
C67 O5 H5 109.5 . .
Cd3 Cl1 Cd1 89.06(4) 2_676 .
Cd1 Cl2 Cd3 88.79(4) . .
Cd3 Cl3 Cd2 86.09(4) . .
Cd2 Cl4 Cd3 87.63(4) . .
Cd2 Cl5 Cd2 90.64(4) 2_686 .
N4 Co1 N1 88.37(17) . .
N4 Co1 N2 90.00(17) . .
N1 Co1 N2 90.13(18) . .
N4 Co1 N5 90.48(17) . .
N1 Co1 N5 90.73(18) . .
N2 Co1 N5 179.02(17) . .
N4 Co1 O2 88.14(16) . .
N1 Co1 O2 176.41(16) . .
N2 Co1 O2 90.71(16) . .
N5 Co1 O2 88.45(17) . .
N4 Co1 O1 177.83(16) . .
N1 Co1 O1 89.72(16) . .
N2 Co1 O1 88.96(16) . .
N5 Co1 O1 90.59(16) . .
O2 Co1 O1 93.78(14) . .
N10 Co2 N7 88.37(17) . .
N10 Co2 O4 176.73(17) . .
N7 Co2 O4 88.69(16) . .
N10 Co2 N11 90.41(18) . .
N7 Co2 N11 88.91(18) . .
O4 Co2 N11 90.96(17) . .
N10 Co2 O3 88.73(16) . .
N7 Co2 O3 176.78(16) . .
O4 Co2 O3 94.25(15) . .
N11 Co2 O3 89.73(17) . .
N10 Co2 N8 89.53(18) . .
N7 Co2 N8 90.91(18) . .
O4 Co2 N8 89.09(17) . .
N11 Co2 N8 179.8(2) . .
O3 Co2 N8 90.44(17) . .
N6 Cd1 N6 180.000(1) 2_776 1_455
N6 Cd1 Cl2 88.52(11) 2_776 2_676
N6 Cd1 Cl2 91.48(11) 1_455 2_676
N6 Cd1 Cl2 91.48(11) 2_776 .
N6 Cd1 Cl2 88.52(11) 1_455 .
Cl2 Cd1 Cl2 180.0 2_676 .
N6 Cd1 Cl1 93.57(11) 2_776 2_676
N6 Cd1 Cl1 86.43(11) 1_455 2_676
Cl2 Cd1 Cl1 89.40(4) 2_676 2_676
Cl2 Cd1 Cl1 90.60(4) . 2_676
N6 Cd1 Cl1 86.43(11) 2_776 .
N6 Cd1 Cl1 93.57(11) 1_455 .
Cl2 Cd1 Cl1 90.60(4) 2_676 .
Cl2 Cd1 Cl1 89.40(4) . .
Cl1 Cd1 Cl1 180.0 2_676 .
N12 Cd2 N3 85.83(15) 2_586 .
N12 Cd2 Cl4 171.02(11) 2_586 .
N3 Cd2 Cl4 86.41(11) . .
N12 Cd2 Cl5 86.43(11) 2_586 2_686
N3 Cd2 Cl5 96.74(11) . 2_686
Cl4 Cd2 Cl5 90.01(4) . 2_686
N12 Cd2 Cl5 92.08(11) 2_586 .
N3 Cd2 Cl5 173.41(11) . .
Cl4 Cd2 Cl5 96.12(4) . .
Cl5 Cd2 Cl5 89.36(4) 2_686 .
N12 Cd2 Cl3 90.53(11) 2_586 .
N3 Cd2 Cl3 81.45(11) . .
Cl4 Cd2 Cl3 92.77(4) . .
Cl5 Cd2 Cl3 176.58(4) 2_686 .
Cl5 Cd2 Cl3 92.33(4) . .
N9 Cd3 Cl1 170.24(11) . 2_676
N9 Cd3 Cl4 88.26(11) . .
Cl1 Cd3 Cl4 94.75(4) 2_676 .
N9 Cd3 Cl3 87.64(11) . .
Cl1 Cd3 Cl3 101.42(4) 2_676 .
Cl4 Cd3 Cl3 93.38(4) . .
N9 Cd3 Cl2 83.74(11) . .
Cl1 Cd3 Cl2 91.55(4) 2_676 .
Cl4 Cd3 Cl2 166.92(4) . .
Cl3 Cd3 Cl2 96.59(4) . .
O6 C68 C69 113.4(7) . .
O6 C68 H68A 108.9 . .
C69 C68 H68A 108.9 . .
O6 C68 H68B 108.9 . .
C69 C68 H68B 108.9 . .
H68A C68 H68B 107.7 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O6 C70 C71 112.6(6) . .
O6 C70 H70A 109.1 . .
C71 C70 H70A 109.1 . .
O6 C70 H70B 109.1 . .
C71 C70 H70B 109.1 . .
H70A C70 H70B 107.8 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 O6 C68 114.8(6) . .
O7 C73 C74 113.7(7) . .
O7 C73 H73A 108.8 . .
C74 C73 H73A 108.8 . .
O7 C73 H73B 108.8 . .
C74 C73 H73B 108.8 . .
H73A C73 H73B 107.7 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O7 C75 C76 113.7(7) . .
O7 C75 H75A 108.8 . .
C76 C75 H75A 108.8 . .
O7 C75 H75B 108.8 . .
C76 C75 H75B 108.8 . .
H75A C75 H75B 107.7 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C73 O7 C75 114.9(6) . .
O8 C77 N13 125.6(7) . .
O8 C77 H77 117.2 . .
N13 C77 H77 117.2 . .
N13 C78 H78A 109.5 . .
N13 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N13 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N13 C79 H79A 109.5 . .
N13 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N13 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 N13 C78 119.7(7) . .
C77 N13 C79 123.5(8) . .
C78 N13 C79 116.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(6) .
C1 C2 1.412(7) .
C1 H1 0.9300 .
C2 C3 1.369(8) .
C2 H2 0.9300 .
C3 C4 1.425(7) .
C3 H3 0.9300 .
C4 C5 1.388(7) .
C4 N1 1.396(6) .
C5 C6 1.391(6) .
C5 C10 1.486(6) .
C6 N2 1.400(6) .
C6 C7 1.417(7) .
C7 C8 1.378(7) .
C7 H7 0.9300 .
C8 C9 1.394(8) .
C8 H8 0.9300 .
C9 N2 1.340(6) .
C9 H9 0.9300 .
C10 C11 1.381(7) .
C10 C14 1.390(8) .
C11 C12 1.383(7) .
C11 H11 0.9300 .
C12 N3 1.335(7) .
C12 H12 0.9300 .
C13 N3 1.330(7) .
C13 C14 1.389(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N4 1.333(6) .
C15 C16 1.407(7) .
C15 H15 0.9300 .
C16 C17 1.367(8) .
C16 H16 0.9300 .
C17 C18 1.421(7) .
C17 H17 0.9300 .
C18 C19 1.397(7) .
C18 N4 1.397(6) .
C19 C20 1.393(6) .
C19 C24 1.485(7) .
C20 N5 1.397(6) .
C20 C21 1.408(7) .
C21 C22 1.372(7) .
C21 H21 0.9300 .
C22 C23 1.396(8) .
C22 H22 0.9300 .
C23 N5 1.327(6) .
C23 H23 0.9300 .
C24 C25 1.370(8) .
C24 C28 1.380(7) .
C25 C26 1.384(7) .
C25 H25 0.9300 .
C26 N6 1.330(7) .
C26 H26 0.9300 .
C27 N6 1.340(7) .
C27 C28 1.383(7) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 F1 1.324(7) .
C29 F3 1.326(7) .
C29 F2 1.340(7) .
C29 C30 1.524(7) .
C30 O1 1.252(6) .
C30 C31 1.394(8) .
C31 C32 1.369(8) .
C31 H31 0.9300 .
C32 O2 1.266(6) .
C32 C33 1.536(7) .
C33 F6 1.300(7) .
C33 F5 1.311(8) .
C33 F4 1.317(7) .
C34 N7 1.314(6) .
C34 C35 1.406(7) .
C34 H34 0.9300 .
C35 C36 1.368(8) .
C35 H35 0.9300 .
C36 C37 1.419(7) .
C36 H36 0.9300 .
C37 C38 1.380(7) .
C37 N7 1.404(6) .
C38 C39 1.398(7) .
C38 C43 1.478(7) .
C39 N8 1.388(6) .
C39 C40 1.418(8) .
C40 C41 1.372(8) .
C40 H40 0.9300 .
C41 C42 1.392(9) .
C41 H41 0.9300 .
C42 N8 1.347(6) .
C42 H42 0.9300 .
C43 C47 1.362(8) .
C43 C44 1.387(7) .
C44 C45 1.383(7) .
C44 H44 0.9300 .
C45 N9 1.310(7) .
C45 H45 0.9300 .
C46 N9 1.327(7) .
C46 C47 1.378(7) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 N10 1.324(6) .
C48 C49 1.408(7) .
C48 H48 0.9300 .
C49 C50 1.363(8) .
C49 H49 0.9300 .
C50 C51 1.428(7) .
C50 H50 0.9300 .
C51 C52 1.394(7) .
C51 N10 1.395(6) .
C52 C53 1.393(7) .
C52 C57 1.487(7) .
C53 N11 1.407(6) .
C53 C54 1.408(7) .
C54 C55 1.383(7) .
C54 H54 0.9300 .
C55 C56 1.385(8) .
C55 H55 0.9300 .
C56 N11 1.337(6) .
C56 H56 0.9300 .
C57 C58 1.373(8) .
C57 C61 1.381(7) .
C58 C59 1.384(7) .
C58 H58 0.9300 .
C59 N12 1.341(7) .
C59 H59 0.9300 .
C60 N12 1.321(7) .
C60 C61 1.384(7) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 F8 1.295(7) .
C62 F9 1.308(8) .
C62 F7 1.319(9) .
C62 C63 1.519(8) .
C63 O3 1.266(6) .
C63 C64 1.379(8) .
C64 C65 1.384(8) .
C64 H64 0.9300 .
C65 O4 1.259(6) .
C65 C66 1.526(8) .
C66 F12 1.303(8) .
C66 F10 1.312(7) .
C66 F11 1.326(8) .
C67 O5 1.408(7) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
N1 Co1 1.907(4) .
N2 Co1 1.924(4) .
N3 Cd2 2.449(4) .
N4 Co1 1.906(4) .
N5 Co1 1.930(4) .
N6 Cd1 2.351(4) 1_655
N7 Co2 1.905(4) .
N8 Co2 1.946(4) .
N9 Cd3 2.312(4) .
N10 Co2 1.900(4) .
N11 Co2 1.926(4) .
N12 Cd2 2.367(4) 2_586
O1 Co1 1.939(3) .
O2 Co1 1.936(3) .
O3 Co2 1.931(3) .
O4 Co2 1.923(3) .
O5 H5 0.8200 .
Cl1 Cd3 2.5544(13) 2_676
Cl1 Cd1 2.6551(12) .
Cl2 Cd1 2.5824(12) .
Cl2 Cd3 2.6406(13) .
Cl3 Cd3 2.6138(13) .
Cl3 Cd2 2.6581(13) .
Cl4 Cd2 2.5898(12) .
Cl4 Cd3 2.6080(13) .
Cl5 Cd2 2.6093(13) 2_686
Cl5 Cd2 2.6349(13) .
Cd1 N6 2.351(4) 2_776
Cd1 N6 2.351(4) 1_455
Cd1 Cl2 2.5824(12) 2_676
Cd1 Cl1 2.6551(13) 2_676
Cd2 N12 2.367(4) 2_586
Cd2 Cl5 2.6093(13) 2_686
Cd3 Cl1 2.5544(13) 2_676
C68 O6 1.399(9) .
C68 C69 1.442(11) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 O6 1.393(9) .
C70 C71 1.485(10) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C73 O7 1.396(9) .
C73 C74 1.453(11) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 O7 1.402(10) .
C75 C76 1.456(12) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 O8 1.195(8) .
C77 N13 1.317(10) .
C77 H77 0.9300 .
C78 N13 1.431(13) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 N13 1.433(12) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
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
_platon_squeeze_void_content
1 0.000 0.500 0.500 183 57 ' '
2 0.295 0.020 0.086 26 4 ' '
3 0.316 0.524 0.082 20 3 ' '
4 0.704 -0.020 0.914 26 4 ' '
5 0.684 0.476 0.918 20 3 ' '
