#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009119.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_7009119
loop_
_publ_author_name
'Al Shihadeh, Youseff'
'Benito, Angel'
'Lloris, José Manuel'
'Martínez-Máñez, Ramón'
'Pardo, Teresa'
'Soto, Juan'
'Marcos, M. Dolores'
_publ_section_title
;
 Polyaza and azaoxa macrocyclic receptors functionalised with
 fluorescent subunits; Hg2+ selective signalling
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1199
_journal_paper_doi               10.1039/a908762a
_journal_year                    2000
_chemical_formula_sum            'C55 H58 Cd Cl3 F6 N4 P'
_chemical_formula_weight         1138.77
_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
_cell_angle_alpha                99.688(8)
_cell_angle_beta                 90.217(8)
_cell_angle_gamma                91.558(9)
_cell_formula_units_Z            2
_cell_length_a                   10.1175(11)
_cell_length_b                   12.9778(14)
_cell_length_c                   20.112(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      6.76
_cell_measurement_theta_min      4.59
_cell_volume                     2602.0(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9652
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        4.46
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.2987
_exptl_absorpt_correction_T_min  0.2497
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.225
_refine_ls_goodness_of_fit_obs   1.250
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_restrained_S_obs      1.250
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_obs          0.0544
_refine_ls_shift/esd_max         -0.286
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1734
_refine_ls_wR_factor_obs         0.1540
_reflns_number_observed          7171
_reflns_number_total             9098
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908762a.txt
_cod_data_source_block           cdancy1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2602.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009119
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd1 Cd 1.13420(3) 2.10527(3) 1.26873(2) 0.05466(15) Uani 1 d . .
P1 P 1.30843(14) 1.13349(13) 0.75704(8) 0.0756(4) Uani 1 d . .
N1 N 1.1570(4) 1.9752(3) 1.3360(2) 0.0622(10) Uani 1 d . .
C1 C 1.0516(5) 1.9948(5) 1.3875(3) 0.078(2) Uani 1 d . .
H1A H 0.9683(5) 1.9662(5) 1.3675(3) 0.094 Uiso 1 calc R .
H1B H 1.0718(5) 1.9580(5) 1.4243(3) 0.094 Uiso 1 calc R .
Cl1 Cl 1.32985(13) 2.22382(11) 1.27764(6) 0.0742(4) Uani 1 d . .
N2 N 1.0070(4) 2.1767(3) 1.3628(2) 0.0678(10) Uani 1 d . .
C2 C 1.0360(7) 2.1066(5) 1.4151(3) 0.084(2) Uani 1 d . .
H2A H 1.1164(7) 2.1329(5) 1.4393(3) 0.101 Uiso 1 calc R .
H2B H 0.9646(7) 2.1127(5) 1.4474(3) 0.101 Uiso 1 calc R .
Cl2 Cl 1.5721(4) 1.4286(3) 0.7948(3) 0.243(2) Uani 1 d . .
N3 N 0.9884(5) 2.1674(3) 1.1946(2) 0.0766(12) Uani 1 d . .
C3 C 0.8658(6) 2.1669(5) 1.3456(3) 0.085(2) Uani 1 d . .
H3A H 0.8160(6) 2.1972(5) 1.3849(3) 0.102 Uiso 1 calc R .
H3B H 0.8409(6) 2.0933(5) 1.3351(3) 0.102 Uiso 1 calc R .
Cl3 Cl 1.4013(4) 1.5364(2) 0.7179(2) 0.1967(15) Uani 1 d . .
N4 N 1.1624(5) 1.9800(4) 1.1709(2) 0.0818(13) Uani 1 d . .
C4 C 0.8264(6) 2.2197(6) 1.2859(4) 0.104(2) Uani 1 d . .
H4A H 0.7326(6) 2.2328(6) 1.2895(4) 0.125 Uiso 1 calc R .
H4B H 0.8722(6) 2.2873(6) 1.2915(4) 0.125 Uiso 1 calc R .
C5 C 0.8514(7) 2.1652(6) 1.2166(4) 0.103(2) Uani 1 d . .
H5A H 0.8219(7) 2.0928(6) 1.2133(4) 0.124 Uiso 1 calc R .
H5B H 0.7977(7) 2.1963(6) 1.1856(4) 0.124 Uiso 1 calc R .
F3 F 1.3070(22) 1.1091(24) 0.6780(9) 0.164(11) Uani 0.44(2) d P 1
F11 F 1.2372(15) 1.2407(13) 0.7553(13) 0.131(9) Uani 0.44(2) d P 1
F104 F 1.3787(17) 1.0407(13) 0.7684(23) 0.211(15) Uani 0.44(2) d P 1
F105 F 1.2902(20) 1.1586(28) 0.8366(8) 0.161(9) Uani 0.44(2) d P 1
F5 F 1.3160(15) 1.0878(16) 0.8235(7) 0.127(6) Uani 0.56(2) d P 2
F10 F 1.2470(26) 1.2308(13) 0.7942(16) 0.228(12) Uani 0.56(2) d P 2
F106 F 1.3631(13) 1.0235(10) 0.7189(9) 0.134(5) Uani 0.56(2) d P 2
F107 F 1.3043(14) 1.1828(21) 0.6929(10) 0.161(8) Uani 0.56(2) d P 2
C6 C 0.9994(15) 2.0920(7) 1.1298(4) 0.205(7) Uani 1 d . .
H6A H 0.9094(15) 2.0761(7) 1.1136(4) 0.246 Uiso 1 calc R .
H6B H 1.0410(15) 2.1312(7) 1.0981(4) 0.246 Uiso 1 calc R .
C7 C 1.0564(9) 2.0052(10) 1.1223(4) 0.163(5) Uani 1 d . .
H7A H 1.0959(9) 1.9955(10) 1.0779(4) 0.195 Uiso 1 calc R .
H7B H 0.9872(9) 1.9516(10) 1.1208(4) 0.195 Uiso 1 calc R .
C8 C 1.1380(7) 1.8701(6) 1.1761(4) 0.110(3) Uani 1 d . .
H8A H 1.1668(7) 1.8268(6) 1.1349(4) 0.132 Uiso 1 calc R .
H8B H 1.0437(7) 1.8575(6) 1.1803(4) 0.132 Uiso 1 calc R .
C9 C 1.2083(8) 1.8382(5) 1.2351(4) 0.104(2) Uani 1 d . .
H9A H 1.2956(8) 1.8715(5) 1.2394(4) 0.124 Uiso 1 calc R .
H9B H 1.2197(8) 1.7632(5) 1.2260(4) 0.124 Uiso 1 calc R .
C10 C 1.1381(6) 1.8655(4) 1.3006(4) 0.088(2) Uani 1 d . .
H10A H 1.0442(6) 1.8517(4) 1.2924(4) 0.105 Uiso 1 calc R .
H10B H 1.1672(6) 1.8192(4) 1.3305(4) 0.105 Uiso 1 calc R .
C11 C 1.2945(5) 1.9975(4) 1.3658(3) 0.0643(12) Uani 1 d . .
H11A H 1.3573(5) 1.9863(4) 1.3291(3) 0.077 Uiso 1 calc R .
H11B H 1.3011(5) 2.0709(4) 1.3856(3) 0.077 Uiso 1 calc R .
C12 C 1.0543(6) 2.2847(4) 1.3914(3) 0.0751(14) Uani 1 d . .
H12A H 1.0353(6) 2.3301(4) 1.3591(3) 0.090 Uiso 1 calc R .
H12B H 1.1496(6) 2.2846(4) 1.3969(3) 0.090 Uiso 1 calc R .
C13 C 1.0367(6) 2.2736(4) 1.1845(3) 0.0743(14) Uani 1 d . .
H13A H 1.1320(6) 2.2726(4) 1.1799(3) 0.089 Uiso 1 calc R .
H13B H 1.0171(6) 2.3232(4) 1.2247(3) 0.089 Uiso 1 calc R .
F14 F 1.1653(4) 1.0781(4) 0.7485(3) 0.1185(13) Uani 1 d . .
F15 F 1.4504(4) 1.1834(4) 0.7643(3) 0.151(2) Uani 1 d . .
C14 C 1.2983(6) 2.0029(5) 1.1455(3) 0.0750(14) Uani 1 d . .
H14A H 1.3626(6) 1.9895(5) 1.1787(3) 0.090 Uiso 1 calc R .
H14B H 1.3050(6) 2.0769(5) 1.1431(3) 0.090 Uiso 1 calc R .
C15 C 1.3367(5) 1.9347(4) 1.4183(2) 0.0615(11) Uani 1 d . .
C16 C 1.3991(5) 1.8429(4) 1.4001(3) 0.0683(13) Uani 1 d . .
H16A H 1.4113(5) 1.8172(4) 1.3546(3) 0.082 Uiso 1 calc R .
C17 C 1.4464(5) 1.7851(4) 1.4493(3) 0.0706(13) Uani 1 d . .
C18 C 1.5121(7) 1.6896(5) 1.4311(4) 0.092(2) Uani 1 d . .
H18A H 1.5225(7) 1.6622(5) 1.3857(4) 0.111 Uiso 1 calc R .
C19 C 1.5597(8) 1.6378(6) 1.4780(4) 0.108(2) Uani 1 d . .
H19A H 1.6029(8) 1.5753(6) 1.4652(4) 0.130 Uiso 1 calc R .
C20 C 1.5438(7) 1.6785(7) 1.5463(4) 0.111(3) Uani 1 d . .
H20A H 1.5773(7) 1.6427(7) 1.5787(4) 0.133 Uiso 1 calc R .
C21 C 1.4814(6) 1.7680(6) 1.5658(3) 0.085(2) Uani 1 d . .
H21A H 1.4719(6) 1.7930(6) 1.6116(3) 0.102 Uiso 1 calc R .
C22 C 1.4298(5) 1.8250(4) 1.5184(3) 0.0699(14) Uani 1 d . .
C23 C 1.3671(5) 1.9215(5) 1.5355(3) 0.0733(14) Uani 1 d . .
H23A H 1.3571(5) 1.9500(5) 1.5807(3) 0.088 Uiso 1 calc R .
C24 C 1.3212(5) 1.9733(4) 1.4877(3) 0.0677(12) Uani 1 d . .
H24A H 1.2784(5) 2.0359(4) 1.5008(3) 0.081 Uiso 1 calc R .
C25 C 0.9949(6) 2.3303(4) 1.4581(3) 0.0772(15) Uani 1 d . .
C26 C 1.0592(6) 2.3265(5) 1.5168(3) 0.084(2) Uani 1 d . .
H26A H 1.1408(6) 2.2949(5) 1.5156(3) 0.101 Uiso 1 calc R .
C27 C 1.0042(6) 2.3701(5) 1.5810(3) 0.082(2) Uani 1 d . .
C28 C 1.0725(9) 2.3660(6) 1.6400(4) 0.114(2) Uani 1 d . .
H28A H 1.1539(9) 2.3342(6) 1.6391(4) 0.137 Uiso 1 calc R .
C29 C 1.0163(11) 2.4106(7) 1.7007(4) 0.122(3) Uani 1 d . .
H29A H 1.0611(11) 2.4077(7) 1.7408(4) 0.147 Uiso 1 calc R .
C30 C 0.8915(10) 2.4610(6) 1.7036(4) 0.114(3) Uani 1 d . .
H30A H 0.8572(10) 2.4925(6) 1.7446(4) 0.136 Uiso 1 calc R .
C31 C 0.8248(9) 2.4616(5) 1.6451(4) 0.108(2) Uani 1 d . .
H31A H 0.7424(9) 2.4918(5) 1.6461(4) 0.130 Uiso 1 calc R .
C32 C 0.8806(7) 2.4158(4) 1.5812(3) 0.0771(15) Uani 1 d . .
C33 C 0.8123(7) 2.4200(5) 1.5206(4) 0.096(2) Uani 1 d . .
H33A H 0.7300(7) 2.4504(5) 1.5213(4) 0.115 Uiso 1 calc R .
C34 C 0.8684(7) 2.3790(5) 1.4611(3) 0.090(2) Uani 1 d . .
H34A H 0.8238(7) 2.3826(5) 1.4210(3) 0.108 Uiso 1 calc R .
C35 C 0.9790(6) 2.3126(5) 1.1242(3) 0.0752(14) Uani 1 d . .
C36 C 1.0479(6) 2.3040(5) 1.0658(3) 0.084(2) Uani 1 d . .
H36A H 1.1318(6) 2.2763(5) 1.0647(3) 0.101 Uiso 1 calc R .
C37 C 0.9985(6) 2.3352(5) 1.0070(3) 0.084(2) Uani 1 d . .
C38 C 1.0713(8) 2.3293(6) 0.9465(3) 0.104(2) Uani 1 d . .
H38A H 1.1553(8) 2.3017(6) 0.9449(3) 0.125 Uiso 1 calc R .
C39 C 1.0249(12) 2.3616(7) 0.8921(4) 0.121(3) Uani 1 d . .
H39A H 1.0748(12) 2.3561(7) 0.8530(4) 0.145 Uiso 1 calc R .
C40 C 0.8978(13) 2.4045(7) 0.8948(4) 0.132(4) Uani 1 d . .
H40A H 0.8658(13) 2.4289(7) 0.8571(4) 0.159 Uiso 1 calc R .
C41 C 0.8197(10) 2.4115(6) 0.9510(4) 0.120(3) Uani 1 d . .
H41A H 0.7347(10) 2.4369(6) 0.9505(4) 0.144 Uiso 1 calc R .
C42 C 0.8714(7) 2.3789(5) 1.0103(3) 0.086(2) Uani 1 d . .
C43 C 0.8025(7) 2.3884(5) 1.0703(4) 0.096(2) Uani 1 d . .
H43A H 0.7188(7) 2.4167(5) 1.0723(4) 0.115 Uiso 1 calc R .
C44 C 0.8538(6) 2.3575(5) 1.1269(3) 0.085(2) Uani 1 d . .
H44A H 0.8060(6) 2.3662(5) 1.1668(3) 0.102 Uiso 1 calc R .
C45 C 1.3373(6) 1.9429(5) 1.0778(3) 0.0750(14) Uani 1 d . .
C46 C 1.4066(6) 1.8531(5) 1.0739(3) 0.0768(14) Uani 1 d . .
H46A H 1.4232(6) 1.8260(5) 1.1129(3) 0.092 Uiso 1 calc R .
C47 C 1.4538(5) 1.8001(4) 1.0104(3) 0.0758(14) Uani 1 d . .
C48 C 1.5301(7) 1.7110(5) 1.0067(4) 0.097(2) Uani 1 d . .
H48A H 1.5482(7) 1.6834(5) 1.0454(4) 0.116 Uiso 1 calc R .
C49 C 1.5784(8) 1.6643(6) 0.9450(5) 0.114(3) Uani 1 d . .
H49A H 1.6288(8) 1.6049(6) 0.9422(5) 0.137 Uiso 1 calc R .
C50 C 1.5516(7) 1.7061(6) 0.8861(4) 0.105(2) Uani 1 d . .
H50A H 1.5850(7) 1.6745(6) 0.8449(4) 0.126 Uiso 1 calc R .
C51 C 1.4794(6) 1.7900(6) 0.8893(3) 0.090(2) Uani 1 d . .
H51A H 1.4625(6) 1.8163(6) 0.8499(3) 0.108 Uiso 1 calc R .
C52 C 1.4267(6) 1.8412(5) 0.9510(3) 0.0765(14) Uani 1 d . .
C53 C 1.3559(6) 1.9343(5) 0.9562(3) 0.085(2) Uani 1 d . .
H53A H 1.3389(6) 1.9628(5) 0.9177(3) 0.102 Uiso 1 calc R .
C54 C 1.3125(7) 1.9824(5) 1.0171(3) 0.086(2) Uani 1 d . .
H54A H 1.2650(7) 2.0433(5) 1.0193(3) 0.103 Uiso 1 calc R .
C60 C 1.4151(12) 1.4518(7) 0.7758(7) 0.198(6) Uani 1 d . .
H60A H 1.3703(12) 1.4812(7) 0.8169(7) 0.238 Uiso 1 calc R .
H60B H 1.3706(12) 1.3859(7) 0.7577(7) 0.238 Uiso 1 calc R .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N3 142.8(2) . . ?
N1 Cd1 N4 90.2(2) . . ?
N3 Cd1 N4 79.8(2) . . ?
N1 Cd1 N2 79.99(14) . . ?
N3 Cd1 N2 91.4(2) . . ?
N4 Cd1 N2 150.5(2) . . ?
N1 Cd1 Cl1 111.57(11) . . ?
N3 Cd1 Cl1 105.62(13) . . ?
N4 Cd1 Cl1 106.44(14) . . ?
N2 Cd1 Cl1 103.01(11) . . ?
F10 P1 F5 90.4(10) . . ?
F10 P1 F107 88.2(9) . . ?
F5 P1 F107 177.6(9) . . ?
F104 P1 F3 97.3(13) . . ?
F104 P1 F15 82.1(8) . . ?
F10 P1 F15 92.9(10) . . ?
F5 P1 F15 94.6(5) . . ?
F107 P1 F15 83.4(7) . . ?
F3 P1 F15 96.0(7) . . ?
F104 P1 F105 86.6(14) . . ?
F3 P1 F105 172.8(11) . . ?
F15 P1 F105 90.5(9) . . ?
F104 P1 F11 172.0(15) . . ?
F3 P1 F11 90.3(12) . . ?
F15 P1 F11 94.9(6) . . ?
F105 P1 F11 86.0(12) . . ?
F104 P1 F14 96.0(8) . . ?
F10 P1 F14 89.2(10) . . ?
F5 P1 F14 85.0(5) . . ?
F107 P1 F14 97.0(7) . . ?
F3 P1 F14 83.1(7) . . ?
F15 P1 F14 177.8(3) . . ?
F105 P1 F14 90.5(9) . . ?
F11 P1 F14 87.2(6) . . ?
F10 P1 F106 175.0(9) . . ?
F5 P1 F106 87.3(9) . . ?
F107 P1 F106 94.2(9) . . ?
F15 P1 F106 91.7(5) . . ?
F14 P1 F106 86.1(5) . . ?
C1 N1 C10 107.4(4) . . ?
C1 N1 C11 112.8(4) . . ?
C10 N1 C11 112.7(4) . . ?
C1 N1 Cd1 105.2(3) . . ?
C10 N1 Cd1 115.7(4) . . ?
C11 N1 Cd1 103.0(3) . . ?
C2 C1 N1 113.6(4) . . ?
C3 N2 C12 114.5(4) . . ?
C3 N2 C2 108.9(4) . . ?
C12 N2 C2 107.6(4) . . ?
C3 N2 Cd1 110.3(3) . . ?
C12 N2 Cd1 111.2(3) . . ?
C2 N2 Cd1 103.7(3) . . ?
C1 C2 N2 115.4(4) . . ?
C5 N3 C6 108.1(8) . . ?
C5 N3 C13 113.2(5) . . ?
C6 N3 C13 109.5(6) . . ?
C5 N3 Cd1 112.7(4) . . ?
C6 N3 Cd1 104.4(4) . . ?
C13 N3 Cd1 108.5(3) . . ?
N2 C3 C4 114.4(5) . . ?
C8 N4 C14 113.8(5) . . ?
C8 N4 C7 105.1(7) . . ?
C14 N4 C7 110.3(6) . . ?
C8 N4 Cd1 117.7(4) . . ?
C14 N4 Cd1 105.4(3) . . ?
C7 N4 Cd1 104.0(4) . . ?
C5 C4 C3 118.8(6) . . ?
N3 C5 C4 115.7(5) . . ?
C7 C6 N3 125.9(6) . . ?
C6 C7 N4 123.0(7) . . ?
N4 C8 C9 112.9(5) . . ?
C8 C9 C10 114.2(6) . . ?
N1 C10 C9 116.1(5) . . ?
C15 C11 N1 117.2(4) . . ?
N2 C12 C25 115.2(4) . . ?
N3 C13 C35 115.6(5) . . ?
N4 C14 C45 117.3(5) . . ?
C16 C15 C24 118.4(5) . . ?
C16 C15 C11 120.6(5) . . ?
C24 C15 C11 120.8(5) . . ?
C15 C16 C17 121.5(5) . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 C16 122.1(5) . . ?
C22 C17 C16 119.2(5) . . ?
C19 C18 C17 121.3(7) . . ?
C18 C19 C20 119.5(7) . . ?
C21 C20 C19 121.2(6) . . ?
C20 C21 C22 121.3(6) . . ?
C23 C22 C21 124.3(6) . . ?
C23 C22 C17 117.8(5) . . ?
C21 C22 C17 117.9(6) . . ?
C24 C23 C22 121.6(5) . . ?
C23 C24 C15 121.5(5) . . ?
C26 C25 C34 118.3(5) . . ?
C26 C25 C12 120.8(6) . . ?
C34 C25 C12 120.9(5) . . ?
C25 C26 C27 121.5(6) . . ?
C28 C27 C32 121.7(6) . . ?
C28 C27 C26 120.3(7) . . ?
C32 C27 C26 118.0(6) . . ?
C29 C28 C27 118.2(8) . . ?
C28 C29 C30 122.2(8) . . ?
C31 C30 C29 118.4(7) . . ?
C30 C31 C32 120.6(8) . . ?
C27 C32 C33 121.2(6) . . ?
C27 C32 C31 118.8(6) . . ?
C33 C32 C31 120.1(7) . . ?
C34 C33 C32 119.0(6) . . ?
C33 C34 C25 122.0(6) . . ?
C36 C35 C44 118.8(5) . . ?
C36 C35 C13 120.0(5) . . ?
C44 C35 C13 121.2(5) . . ?
C35 C36 C37 123.2(6) . . ?
C36 C37 C42 117.4(6) . . ?
C36 C37 C38 123.6(6) . . ?
C42 C37 C38 119.0(6) . . ?
C39 C38 C37 122.8(9) . . ?
C38 C39 C40 118.5(8) . . ?
C41 C40 C39 122.5(7) . . ?
C40 C41 C42 118.9(9) . . ?
C43 C42 C37 119.0(5) . . ?
C43 C42 C41 122.8(7) . . ?
C37 C42 C41 118.2(7) . . ?
C44 C43 C42 122.1(6) . . ?
C43 C44 C35 119.5(6) . . ?
C46 C45 C54 118.4(5) . . ?
C46 C45 C14 120.4(5) . . ?
C54 C45 C14 121.0(5) . . ?
C45 C46 C47 121.0(5) . . ?
C48 C47 C52 119.6(6) . . ?
C48 C47 C46 121.1(6) . . ?
C52 C47 C46 119.2(5) . . ?
C49 C48 C47 119.5(7) . . ?
C48 C49 C50 120.5(7) . . ?
C51 C50 C49 120.3(7) . . ?
C50 C51 C52 121.9(7) . . ?
C53 C52 C47 118.9(5) . . ?
C53 C52 C51 122.8(6) . . ?
C47 C52 C51 118.2(6) . . ?
C54 C53 C52 120.3(6) . . ?
C53 C54 C45 122.2(6) . . ?
Cl2 C60 Cl3 113.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.350(4) . ?
Cd1 N3 2.346(4) . ?
Cd1 N4 2.355(5) . ?
Cd1 N2 2.364(4) . ?
Cd1 Cl1 2.4610(13) . ?
P1 F104 1.46(2) . ?
P1 F10 1.51(2) . ?
P1 F5 1.553(9) . ?
P1 F107 1.535(10) . ?
P1 F3 1.57(2) . ?
P1 F15 1.556(4) . ?
P1 F105 1.59(2) . ?
P1 F11 1.59(2) . ?
P1 F14 1.595(4) . ?
P1 F106 1.616(11) . ?
N1 C1 1.487(6) . ?
N1 C10 1.487(7) . ?
N1 C11 1.513(7) . ?
C1 C2 1.477(8) . ?
N2 C3 1.466(7) . ?
N2 C12 1.489(7) . ?
N2 C2 1.533(7) . ?
Cl2 C60 1.679(14) . ?
N3 C5 1.458(9) . ?
N3 C6 1.499(9) . ?
N3 C13 1.495(7) . ?
C3 C4 1.535(9) . ?
Cl3 C60 1.737(13) . ?
N4 C8 1.462(9) . ?
N4 C14 1.508(8) . ?
N4 C7 1.527(9) . ?
C4 C5 1.480(10) . ?
C6 C7 1.266(11) . ?
C8 C9 1.504(10) . ?
C9 C10 1.492(9) . ?
C11 C15 1.506(7) . ?
C12 C25 1.506(7) . ?
C13 C35 1.512(7) . ?
C14 C45 1.510(7) . ?
C15 C16 1.359(7) . ?
C15 C24 1.413(7) . ?
C16 C17 1.426(7) . ?
C17 C18 1.416(8) . ?
C17 C22 1.413(8) . ?
C18 C19 1.342(9) . ?
C19 C20 1.397(11) . ?
C20 C21 1.338(10) . ?
C21 C22 1.408(8) . ?
C22 C23 1.409(8) . ?
C23 C24 1.350(7) . ?
C25 C26 1.355(8) . ?
C25 C34 1.440(9) . ?
C26 C27 1.440(8) . ?
C27 C28 1.381(9) . ?
C27 C32 1.398(9) . ?
C28 C29 1.392(11) . ?
C29 C30 1.434(12) . ?
C30 C31 1.356(11) . ?
C31 C32 1.446(9) . ?
C32 C33 1.409(9) . ?
C33 C34 1.359(9) . ?
C35 C36 1.357(8) . ?
C35 C44 1.406(8) . ?
C36 C37 1.408(7) . ?
C37 C42 1.417(9) . ?
C37 C38 1.417(9) . ?
C38 C39 1.324(10) . ?
C39 C40 1.413(14) . ?
C40 C41 1.373(13) . ?
C41 C42 1.433(9) . ?
C42 C43 1.385(10) . ?
C43 C44 1.374(9) . ?
C45 C46 1.366(8) . ?
C45 C54 1.425(8) . ?
C46 C47 1.434(8) . ?
C47 C48 1.399(8) . ?
C47 C52 1.417(8) . ?
C48 C49 1.384(10) . ?
C49 C50 1.411(11) . ?
C50 C51 1.321(10) . ?
C51 C52 1.418(8) . ?
C52 C53 1.410(9) . ?
C53 C54 1.359(8) . ?
