#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001312.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_7001312
loop_
_publ_author_name
'Fenton, Hazel'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Homonuclear and heteronuclear complexes of a four-armed octadentate
 ligand: synthetic control based on matching ligand denticity with
 metal ion coordination preferences
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4199
_journal_page_last               4207
_journal_paper_doi               10.1039/b901891c
_journal_year                    2009
_chemical_formula_sum            'C108 H104 B6 Cd4 F26 N36'
_chemical_formula_weight         2914.73
_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                95.870(6)
_cell_angle_beta                 106.613(5)
_cell_angle_gamma                91.114(5)
_cell_formula_units_Z            1
_cell_length_a                   13.4883(14)
_cell_length_b                   13.9814(15)
_cell_length_c                   16.7171(18)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.22
_cell_volume                     3001.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48020
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         12929
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+3.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                10044
_reflns_number_total             12929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901891c.txt
_cod_data_source_block           imw1278p-1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7001312
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.253243(17) 0.789608(15) 0.370374(14) 0.01833(7) Uani 1 1 d . . .
Cd2 Cd 0.365431(16) 0.643391(15) 0.196847(14) 0.01796(7) Uani 1 1 d . . .
F1 F 0.37273(14) 0.72249(13) 0.31614(12) 0.0250(4) Uani 1 1 d . . .
N11 N 0.0771(2) 0.77331(18) 0.28392(17) 0.0212(6) Uani 1 1 d . . .
C12 C 0.0255(2) 0.6902(2) 0.28536(19) 0.0182(6) Uani 1 1 d . . .
C13 C -0.0816(3) 0.6785(2) 0.2532(2) 0.0249(7) Uani 1 1 d . . .
H13 H -0.1164 0.6187 0.2531 0.030 Uiso 1 1 calc R . .
C14 C -0.1369(3) 0.7554(3) 0.2212(2) 0.0293(8) Uani 1 1 d . . .
H14 H -0.2103 0.7495 0.2000 0.035 Uiso 1 1 calc R . .
C15 C -0.0842(3) 0.8407(2) 0.2205(2) 0.0287(8) Uani 1 1 d . . .
H15 H -0.1206 0.8944 0.1988 0.034 Uiso 1 1 calc R . .
C16 C 0.0224(3) 0.8466(2) 0.2519(2) 0.0258(7) Uani 1 1 d . . .
H16 H 0.0586 0.9052 0.2508 0.031 Uiso 1 1 calc R . .
N21 N 0.2282(2) 0.55418(17) 0.39445(16) 0.0176(5) Uani 1 1 d . . .
N22 N 0.1892(2) 0.63628(18) 0.36607(16) 0.0186(5) Uani 1 1 d . . .
C23 C 0.0888(2) 0.6145(2) 0.3250(2) 0.0183(6) Uani 1 1 d . . .
C24 C 0.0641(2) 0.5176(2) 0.3280(2) 0.0212(7) Uani 1 1 d . . .
H24 H -0.0013 0.4839 0.3044 0.025 Uiso 1 1 calc R . .
C25 C 0.1554(2) 0.4817(2) 0.3727(2) 0.0205(7) Uani 1 1 d . . .
H25 H 0.1650 0.4174 0.3857 0.025 Uiso 1 1 calc R . .
C26 C 0.3396(2) 0.5552(2) 0.4381(2) 0.0193(6) Uani 1 1 d . . .
H26A H 0.3558 0.6011 0.4898 0.023 Uiso 1 1 calc R . .
H26B H 0.3793 0.5777 0.4014 0.023 Uiso 1 1 calc R . .
N31 N 0.1874(2) 0.64060(19) 0.13673(17) 0.0219(6) Uani 1 1 d . . .
C32 C 0.1331(2) 0.5595(2) 0.13739(19) 0.0179(6) Uani 1 1 d . . .
C33 C 0.0268(3) 0.5494(3) 0.1006(2) 0.0255(7) Uani 1 1 d . . .
H33 H -0.0105 0.4911 0.1008 0.031 Uiso 1 1 calc R . .
C34 C -0.0239(3) 0.6259(3) 0.0636(2) 0.0287(8) Uani 1 1 d . . .
H34 H -0.0967 0.6207 0.0384 0.034 Uiso 1 1 calc R . .
C35 C 0.0315(3) 0.7094(3) 0.0633(2) 0.0270(8) Uani 1 1 d . . .
H35 H -0.0021 0.7627 0.0383 0.032 Uiso 1 1 calc R . .
C36 C 0.1371(3) 0.7138(2) 0.1005(2) 0.0240(7) Uani 1 1 d . . .
H36 H 0.1759 0.7713 0.1004 0.029 Uiso 1 1 calc R . .
N41 N 0.3170(2) 0.41788(18) 0.26293(16) 0.0190(5) Uani 1 1 d . . .
N42 N 0.2875(2) 0.50113(18) 0.23086(16) 0.0184(5) Uani 1 1 d . . .
C43 C 0.1904(2) 0.4818(2) 0.18055(19) 0.0192(6) Uani 1 1 d . . .
C44 C 0.1583(3) 0.3858(2) 0.1809(2) 0.0235(7) Uani 1 1 d . . .
H44 H 0.0936 0.3539 0.1506 0.028 Uiso 1 1 calc R . .
C45 C 0.2413(3) 0.3481(2) 0.2349(2) 0.0241(7) Uani 1 1 d . . .
H45 H 0.2446 0.2842 0.2498 0.029 Uiso 1 1 calc R . .
C46 C 0.4187(2) 0.4127(2) 0.32462(19) 0.0190(6) Uani 1 1 d . . .
H46A H 0.4585 0.4748 0.3319 0.023 Uiso 1 1 calc R . .
H46B H 0.4577 0.3620 0.3030 0.023 Uiso 1 1 calc R . .
N51 N 0.1743(2) 0.85932(19) 0.47375(18) 0.0235(6) Uani 1 1 d . . .
C52 C 0.2389(3) 0.9101(2) 0.5422(2) 0.0235(7) Uani 1 1 d . . .
C53 C 0.2036(3) 0.9552(3) 0.6061(2) 0.0322(8) Uani 1 1 d . . .
H53 H 0.2503 0.9928 0.6527 0.039 Uiso 1 1 calc R . .
C54 C 0.1005(3) 0.9449(3) 0.6012(3) 0.0384(9) Uani 1 1 d . . .
H54 H 0.0755 0.9744 0.6449 0.046 Uiso 1 1 calc R . .
C55 C 0.0334(3) 0.8911(3) 0.5320(2) 0.0353(9) Uani 1 1 d . . .
H55 H -0.0381 0.8820 0.5274 0.042 Uiso 1 1 calc R . .
C56 C 0.0740(3) 0.8512(2) 0.4699(2) 0.0299(8) Uani 1 1 d . . .
H56 H 0.0279 0.8159 0.4215 0.036 Uiso 1 1 calc R . .
N61 N 0.4846(2) 0.87518(18) 0.51090(16) 0.0193(6) Uani 1 1 d . . .
C63 C 0.3492(3) 0.9119(2) 0.5474(2) 0.0229(7) Uani 1 1 d . . .
C64 C 0.4344(3) 0.9580(2) 0.6096(2) 0.0274(8) Uani 1 1 d . . .
H64 H 0.4337 0.9981 0.6589 0.033 Uiso 1 1 calc R . .
C65 C 0.5186(3) 0.9325(2) 0.5835(2) 0.0258(7) Uani 1 1 d . . .
H65 H 0.5888 0.9520 0.6119 0.031 Uiso 1 1 calc R . .
C66 C 0.5454(2) 0.8244(2) 0.4631(2) 0.0209(7) Uani 1 1 d . . .
H66A H 0.6102 0.8632 0.4701 0.025 Uiso 1 1 calc R . .
H66B H 0.5061 0.8176 0.4027 0.025 Uiso 1 1 calc R . .
N62 N 0.3804(2) 0.86075(18) 0.48785(17) 0.0204(6) Uani 1 1 d . . .
N71 N 0.3830(2) 0.52750(19) 0.08773(17) 0.0200(6) Uani 1 1 d . . .
C72 C 0.4700(2) 0.4786(2) 0.1063(2) 0.0202(6) Uani 1 1 d . . .
C73 C 0.4853(3) 0.4005(2) 0.0531(2) 0.0264(7) Uani 1 1 d . . .
H73 H 0.5472 0.3668 0.0676 0.032 Uiso 1 1 calc R . .
C74 C 0.4089(3) 0.3732(2) -0.0209(2) 0.0300(8) Uani 1 1 d . . .
H74 H 0.4174 0.3199 -0.0580 0.036 Uiso 1 1 calc R . .
C75 C 0.3198(3) 0.4239(3) -0.0408(2) 0.0296(8) Uani 1 1 d . . .
H75 H 0.2666 0.4065 -0.0918 0.035 Uiso 1 1 calc R . .
C76 C 0.3100(3) 0.5005(2) 0.0154(2) 0.0252(7) Uani 1 1 d . . .
H76 H 0.2488 0.5354 0.0019 0.030 Uiso 1 1 calc R . .
N81 N 0.6225(2) 0.61088(19) 0.29430(17) 0.0207(6) Uani 1 1 d . . .
N82 N 0.5333(2) 0.59165(19) 0.23229(16) 0.0195(6) Uani 1 1 d . . .
C83 C 0.5501(2) 0.5145(2) 0.1844(2) 0.0205(7) Uani 1 1 d . . .
C84 C 0.6505(3) 0.4846(3) 0.2164(2) 0.0276(8) Uani 1 1 d . . .
H84 H 0.6816 0.4317 0.1944 0.033 Uiso 1 1 calc R . .
C85 C 0.6941(3) 0.5473(3) 0.2858(2) 0.0281(8) Uani 1 1 d . . .
H85 H 0.7626 0.5466 0.3219 0.034 Uiso 1 1 calc R . .
C86 C 0.6328(3) 0.6902(2) 0.3600(2) 0.0229(7) Uani 1 1 d . . .
H86A H 0.5841 0.7397 0.3378 0.027 Uiso 1 1 calc R . .
H86B H 0.7039 0.7198 0.3755 0.027 Uiso 1 1 calc R . .
C91 C 0.5727(2) 0.7253(2) 0.4895(2) 0.0178(6) Uani 1 1 d . . .
C92 C 0.5624(2) 0.6987(2) 0.5648(2) 0.0189(6) Uani 1 1 d . . .
H92 H 0.5352 0.7428 0.5992 0.023 Uiso 1 1 calc R . .
C93 C 0.5909(2) 0.6092(2) 0.5912(2) 0.0184(6) Uani 1 1 d . . .
C94 C 0.6275(2) 0.5434(2) 0.53928(19) 0.0179(6) Uani 1 1 d . . .
C95 C 0.6374(2) 0.5700(2) 0.4639(2) 0.0202(7) Uani 1 1 d . . .
H95 H 0.6628 0.5252 0.4288 0.024 Uiso 1 1 calc R . .
C96 C 0.6114(2) 0.6598(2) 0.4382(2) 0.0186(6) Uani 1 1 d . . .
N101 N 0.2727(2) 0.9037(2) 0.28430(19) 0.0296(7) Uani 1 1 d . . .
C102 C 0.2992(3) 0.9510(2) 0.2426(2) 0.0286(8) Uani 1 1 d . . .
C103 C 0.3343(4) 1.0129(3) 0.1905(3) 0.0415(10) Uani 1 1 d . . .
H10A H 0.3388 1.0800 0.2154 0.062 Uiso 1 1 calc R . .
H10B H 0.2850 1.0061 0.1341 0.062 Uiso 1 1 calc R . .
H10C H 0.4026 0.9944 0.1868 0.062 Uiso 1 1 calc R . .
N111 N 0.3839(2) 0.7670(2) 0.1155(2) 0.0307(7) Uani 1 1 d . . .
C112 C 0.3868(3) 0.8106(2) 0.0622(2) 0.0288(8) Uani 1 1 d . . .
C113 C 0.3894(3) 0.8662(3) -0.0060(2) 0.0383(9) Uani 1 1 d . . .
H11A H 0.3218 0.8591 -0.0488 0.057 Uiso 1 1 calc R . .
H11B H 0.4429 0.8428 -0.0312 0.057 Uiso 1 1 calc R . .
H11C H 0.4052 0.9343 0.0158 0.057 Uiso 1 1 calc R . .
B11 B 0.63729(18) 0.92657(16) 0.16748(15) 0.0339(9) Uiso 1 1 d D . .
F11Y F 0.6358(4) 0.8471(3) 0.1108(3) 0.042(2) Uiso 0.525(10) 1 d PD A 1
F12X F 0.5510(3) 0.9804(3) 0.1608(4) 0.0416(14) Uiso 0.525(10) 1 d PDU A 1
F13X F 0.6594(5) 0.8824(3) 0.2407(2) 0.0555(16) Uiso 0.525(10) 1 d PDU A 1
F14X F 0.7222(3) 0.9855(3) 0.1677(4) 0.0444(17) Uiso 0.525(10) 1 d PDU A 1
F11X F 0.6179(4) 0.8563(3) 0.0983(3) 0.043(2) Uiso 0.475(10) 1 d PD A 2
F12Y F 0.5581(3) 0.9864(3) 0.1327(3) 0.0351(14) Uiso 0.475(10) 1 d PDU A 2
F13Y F 0.6212(5) 0.8965(4) 0.2403(3) 0.0621(19) Uiso 0.475(10) 1 d PDU A 2
F14Y F 0.7317(3) 0.9782(3) 0.1894(4) 0.0388(17) Uiso 0.475(10) 1 d PDU A 2
B21 B 0.84486(16) 0.35008(16) 0.14731(14) 0.0303(9) Uiso 1 1 d D . .
F21X F 0.9037(4) 0.3275(5) 0.0921(4) 0.0344(16) Uiso 0.49(2) 1 d PD B 1
F22X F 0.8795(4) 0.2983(6) 0.2167(4) 0.0488(19) Uiso 0.49(2) 1 d PDU B 1
F23X F 0.8557(4) 0.4476(3) 0.1738(6) 0.0393(16) Uiso 0.49(2) 1 d PDU B 1
F24X F 0.7411(2) 0.3230(4) 0.1067(3) 0.031(2) Uiso 0.49(2) 1 d PDU B 1
F21Y F 0.9167(4) 0.3113(4) 0.1100(5) 0.0397(16) Uiso 0.51(2) 1 d PD B 2
F22Y F 0.8661(4) 0.3283(6) 0.2295(3) 0.0473(19) Uiso 0.51(2) 1 d PDU B 2
F23Y F 0.8497(4) 0.45111(19) 0.1482(5) 0.0327(15) Uiso 0.51(2) 1 d PDU B 2
F24Y F 0.7453(3) 0.3149(4) 0.1013(3) 0.036(3) Uiso 0.51(2) 1 d PDU B 2
B31 B 0.17795(18) 0.13885(16) 0.36145(15) 0.0352(10) Uiso 1 1 d D . .
F31X F 0.2359(3) 0.0879(4) 0.4247(3) 0.0458(18) Uiso 0.490(12) 1 d PD C 1
F32X F 0.2312(5) 0.1434(3) 0.3008(4) 0.0429(15) Uiso 0.490(12) 1 d PDU C 1
F33X F 0.0840(3) 0.0867(4) 0.3224(3) 0.0431(16) Uiso 0.490(12) 1 d PDU C 1
F34X F 0.1612(5) 0.2295(2) 0.3925(4) 0.0508(17) Uiso 0.490(12) 1 d PDU C 1
F31Y F 0.2168(4) 0.1202(5) 0.4453(3) 0.061(2) Uiso 0.510(12) 1 d PD C 2
F32Y F 0.2586(4) 0.1436(3) 0.3261(4) 0.0342(14) Uiso 0.510(12) 1 d PDU C 2
F33Y F 0.1022(4) 0.0698(3) 0.3181(3) 0.0441(16) Uiso 0.510(12) 1 d PDU C 2
F34Y F 0.1340(4) 0.2297(2) 0.3623(4) 0.0431(15) Uiso 0.510(12) 1 d PDU C 2
N11S N 0.6694(3) 0.3160(3) 0.3776(2) 0.0430(8) Uiso 1 1 d . . .
C12S C 0.6673(3) 0.2656(3) 0.3197(2) 0.0309(8) Uiso 1 1 d . . .
C13S C 0.6656(3) 0.2018(3) 0.2453(3) 0.0405(9) Uiso 1 1 d . . .
H13A H 0.6472 0.2376 0.1961 0.061 Uiso 1 1 calc R . .
H13B H 0.6142 0.1486 0.2377 0.061 Uiso 1 1 calc R . .
H13C H 0.7342 0.1761 0.2518 0.061 Uiso 1 1 calc R . .
N21X N -0.0982(8) 0.6082(14) 0.4456(7) 0.039(3) Uiso 0.43(4) 1 d PDU D 1
C22X C -0.0250(9) 0.6237(13) 0.5001(7) 0.028(3) Uiso 0.43(4) 1 d PDU D 1
C23X C 0.0733(11) 0.6346(12) 0.5642(10) 0.035(4) Uiso 0.43(4) 1 d PDU D 1
H23A H 0.0936 0.5717 0.5825 0.053 Uiso 0.43(4) 1 calc PR D 1
H23B H 0.0673 0.6782 0.6121 0.053 Uiso 0.43(4) 1 calc PR D 1
H23C H 0.1259 0.6614 0.5414 0.053 Uiso 0.43(4) 1 calc PR D 1
N21Y N -0.1039(7) 0.6314(11) 0.4457(5) 0.042(3) Uiso 0.57(4) 1 d PDU D 2
C22Y C -0.0335(8) 0.6410(11) 0.5024(6) 0.034(3) Uiso 0.57(4) 1 d PDU D 2
C23Y C 0.0548(9) 0.6548(9) 0.5785(7) 0.038(3) Uiso 0.57(4) 1 d PDU D 2
H23D H 0.0362 0.6972 0.6219 0.057 Uiso 0.57(4) 1 calc PR D 2
H23E H 0.1142 0.6841 0.5656 0.057 Uiso 0.57(4) 1 calc PR D 2
H23F H 0.0729 0.5924 0.5989 0.057 Uiso 0.57(4) 1 calc PR D 2
N31X N 0.8817(11) 0.0586(8) -0.0233(7) 0.063(3) Uiso 0.51(3) 1 d PDU E 1
C32X C 0.9203(11) 0.0745(8) 0.0460(7) 0.046(3) Uiso 0.51(3) 1 d PDU E 1
C33X C 0.9833(13) 0.0983(9) 0.1344(7) 0.062(4) Uiso 0.51(3) 1 d PDU E 1
H33A H 1.0158 0.0405 0.1560 0.093 Uiso 0.51(3) 1 calc PR E 1
H33B H 0.9388 0.1226 0.1683 0.093 Uiso 0.51(3) 1 calc PR E 1
H33C H 1.0371 0.1478 0.1375 0.093 Uiso 0.51(3) 1 calc PR E 1
N31Y N 0.8555(11) 0.0652(8) -0.0110(7) 0.060(3) Uiso 0.49(3) 1 d PDU E 2
C32Y C 0.8984(12) 0.0806(9) 0.0582(8) 0.049(3) Uiso 0.49(3) 1 d PDU E 2
C33Y C 0.9448(13) 0.0966(9) 0.1465(7) 0.060(4) Uiso 0.49(3) 1 d PDU E 2
H33D H 0.8994 0.0680 0.1752 0.090 Uiso 0.49(3) 1 calc PR E 2
H33E H 0.9550 0.1660 0.1642 0.090 Uiso 0.49(3) 1 calc PR E 2
H33F H 1.0119 0.0669 0.1610 0.090 Uiso 0.49(3) 1 calc PR E 2
N41X N 0.4126(5) 0.2351(7) 0.1560(7) 0.046(2) Uiso 0.64(3) 1 d PDU F 1
C42X C 0.3432(7) 0.2163(7) 0.1025(8) 0.039(2) Uiso 0.64(3) 1 d PDU F 1
C43X C 0.2463(7) 0.1929(8) 0.0339(8) 0.047(2) Uiso 0.64(3) 1 d PDU F 1
H43A H 0.2128 0.1337 0.0427 0.071 Uiso 0.64(3) 1 calc PR F 1
H43B H 0.2621 0.1837 -0.0200 0.071 Uiso 0.64(3) 1 calc PR F 1
H43C H 0.1996 0.2459 0.0334 0.071 Uiso 0.64(3) 1 calc PR F 1
N41Y N 0.4075(10) 0.2154(14) 0.1316(14) 0.054(4) Uiso 0.36(3) 1 d PDU F 2
C42Y C 0.3274(11) 0.2008(11) 0.0813(12) 0.028(4) Uiso 0.36(3) 1 d PDU F 2
C43Y C 0.2364(12) 0.1749(15) 0.0125(14) 0.051(5) Uiso 0.36(3) 1 d PDU F 2
H43D H 0.2220 0.2273 -0.0233 0.076 Uiso 0.36(3) 1 calc PR F 2
H43E H 0.1775 0.1634 0.0341 0.076 Uiso 0.36(3) 1 calc PR F 2
H43F H 0.2476 0.1162 -0.0206 0.076 Uiso 0.36(3) 1 calc PR F 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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
F1 Cd1 N22 86.20(8) . . ?
F1 Cd1 N101 79.70(9) . . ?
N22 Cd1 N101 141.98(10) . . ?
F1 Cd1 N62 91.41(8) . . ?
N22 Cd1 N62 120.73(9) . . ?
N101 Cd1 N62 94.93(10) . . ?
F1 Cd1 N11 117.18(8) . . ?
N22 Cd1 N11 70.56(9) . . ?
N101 Cd1 N11 84.82(10) . . ?
N62 Cd1 N11 150.71(9) . . ?
F1 Cd1 N51 159.53(8) . . ?
N22 Cd1 N51 95.53(9) . . ?
N101 Cd1 N51 109.79(10) . . ?
N62 Cd1 N51 70.13(9) . . ?
N11 Cd1 N51 82.36(9) . . ?
F1 Cd2 N31 98.20(8) . . ?
F1 Cd2 N82 97.70(8) . . ?
N31 Cd2 N82 159.69(9) . . ?
F1 Cd2 N111 102.35(9) . . ?
N31 Cd2 N111 89.03(10) . . ?
N82 Cd2 N111 99.81(10) . . ?
F1 Cd2 N71 165.05(8) . . ?
N31 Cd2 N71 91.10(9) . . ?
N82 Cd2 N71 70.91(9) . . ?
N111 Cd2 N71 89.41(10) . . ?
F1 Cd2 N42 92.40(8) . . ?
N31 Cd2 N42 71.09(9) . . ?
N82 Cd2 N42 95.71(9) . . ?
N111 Cd2 N42 156.85(10) . . ?
N71 Cd2 N42 79.53(9) . . ?
Cd2 F1 Cd1 133.44(9) . . ?
C16 N11 C12 118.4(3) . . ?
C16 N11 Cd1 124.3(2) . . ?
C12 N11 Cd1 115.4(2) . . ?
N11 C12 C13 121.8(3) . . ?
N11 C12 C23 115.9(3) . . ?
C13 C12 C23 122.2(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 122.9(3) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C25 N21 N22 111.3(2) . . ?
C25 N21 C26 130.7(3) . . ?
N22 N21 C26 117.8(2) . . ?
C23 N22 N21 105.8(2) . . ?
C23 N22 Cd1 118.45(19) . . ?
N21 N22 Cd1 135.7(2) . . ?
N22 C23 C24 110.3(3) . . ?
N22 C23 C12 118.5(3) . . ?
C24 C23 C12 131.1(3) . . ?
C25 C24 C23 104.9(3) . . ?
C25 C24 H24 127.5 . . ?
C23 C24 H24 127.5 . . ?
N21 C25 C24 107.6(3) . . ?
N21 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
N21 C26 C94 111.4(2) . 2_666 ?
N21 C26 H26A 109.3 . . ?
C94 C26 H26A 109.3 2_666 . ?
N21 C26 H26B 109.3 . . ?
C94 C26 H26B 109.3 2_666 . ?
H26A C26 H26B 108.0 . . ?
C36 N31 C32 118.8(3) . . ?
C36 N31 Cd2 124.0(2) . . ?
C32 N31 Cd2 117.2(2) . . ?
N31 C32 C33 121.6(3) . . ?
N31 C32 C43 117.4(3) . . ?
C33 C32 C43 121.0(3) . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
N31 C36 C35 122.8(3) . . ?
N31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C45 N41 N42 111.6(3) . . ?
C45 N41 C46 127.5(3) . . ?
N42 N41 C46 120.7(3) . . ?
C43 N42 N41 105.1(2) . . ?
C43 N42 Cd2 111.3(2) . . ?
N41 N42 Cd2 138.9(2) . . ?
N42 C43 C44 110.9(3) . . ?
N42 C43 C32 119.2(3) . . ?
C44 C43 C32 129.9(3) . . ?
C45 C44 C43 104.6(3) . . ?
C45 C44 H44 127.7 . . ?
C43 C44 H44 127.7 . . ?
N41 C45 C44 107.7(3) . . ?
N41 C45 H45 126.1 . . ?
C44 C45 H45 126.1 . . ?
N41 C46 C93 112.0(3) . 2_666 ?
N41 C46 H46A 109.2 . . ?
C93 C46 H46A 109.2 2_666 . ?
N41 C46 H46B 109.2 . . ?
C93 C46 H46B 109.2 2_666 . ?
H46A C46 H46B 107.9 . . ?
C56 N51 C52 117.6(3) . . ?
C56 N51 Cd1 126.4(2) . . ?
C52 N51 Cd1 115.9(2) . . ?
N51 C52 C53 122.0(3) . . ?
N51 C52 C63 116.3(3) . . ?
C53 C52 C63 121.7(3) . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 117.7(4) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
N51 C56 C55 123.9(3) . . ?
N51 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
C65 N61 N62 111.2(3) . . ?
C65 N61 C66 128.0(3) . . ?
N62 N61 C66 120.5(2) . . ?
N62 C63 C64 110.6(3) . . ?
N62 C63 C52 119.5(3) . . ?
C64 C63 C52 129.9(3) . . ?
C65 C64 C63 104.7(3) . . ?
C65 C64 H64 127.7 . . ?
C63 C64 H64 127.7 . . ?
N61 C65 C64 108.0(3) . . ?
N61 C65 H65 126.0 . . ?
C64 C65 H65 126.0 . . ?
N61 C66 C91 113.0(3) . . ?
N61 C66 H66A 109.0 . . ?
C91 C66 H66A 109.0 . . ?
N61 C66 H66B 109.0 . . ?
C91 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C63 N62 N61 105.6(3) . . ?
C63 N62 Cd1 117.4(2) . . ?
N61 N62 Cd1 136.5(2) . . ?
C76 N71 C72 118.5(3) . . ?
C76 N71 Cd2 125.6(2) . . ?
C72 N71 Cd2 115.5(2) . . ?
N71 C72 C73 122.0(3) . . ?
N71 C72 C83 116.2(3) . . ?
C73 C72 C83 121.7(3) . . ?
C74 C73 C72 118.8(3) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C73 C74 C75 119.5(3) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 118.4(3) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
N71 C76 C75 122.8(3) . . ?
N71 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
N82 N81 C85 111.0(3) . . ?
N82 N81 C86 121.1(2) . . ?
C85 N81 C86 128.0(3) . . ?
C83 N82 N81 105.4(2) . . ?
C83 N82 Cd2 115.9(2) . . ?
N81 N82 Cd2 138.4(2) . . ?
N82 C83 C84 110.7(3) . . ?
N82 C83 C72 119.7(3) . . ?
C84 C83 C72 129.5(3) . . ?
C85 C84 C83 105.1(3) . . ?
C85 C84 H84 127.4 . . ?
C83 C84 H84 127.4 . . ?
N81 C85 C84 107.8(3) . . ?
N81 C85 H85 126.1 . . ?
C84 C85 H85 126.1 . . ?
N81 C86 C96 113.3(3) . . ?
N81 C86 H86A 108.9 . . ?
C96 C86 H86A 108.9 . . ?
N81 C86 H86B 108.9 . . ?
C96 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C92 C91 C96 119.1(3) . . ?
C92 C91 C66 121.4(3) . . ?
C96 C91 C66 119.5(3) . . ?
C91 C92 C93 122.0(3) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C92 C93 C94 118.9(3) . . ?
C92 C93 C46 118.7(3) . 2_666 ?
C94 C93 C46 122.4(3) . 2_666 ?
C95 C94 C93 119.1(3) . . ?
C95 C94 C26 117.7(3) . 2_666 ?
C93 C94 C26 123.1(3) . 2_666 ?
C96 C95 C94 122.2(3) . . ?
C96 C95 H95 118.9 . . ?
C94 C95 H95 118.9 . . ?
C95 C96 C91 118.8(3) . . ?
C95 C96 C86 120.9(3) . . ?
C91 C96 C86 120.1(3) . . ?
C102 N101 Cd1 166.8(3) . . ?
N101 C102 C103 178.9(4) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C112 N111 Cd2 164.9(3) . . ?
N111 C112 C113 179.4(4) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
F11Y B11 F12X 121.2(3) . . ?
F11Y B11 F14Y 111.1(2) . . ?
F12X B11 F14Y 116.0(3) . . ?
F11Y B11 F13X 99.2(3) . . ?
F12X B11 F13X 109.9(2) . . ?
F14Y B11 F13X 94.5(3) . . ?
F11Y B11 F14X 105.9(4) . . ?
F12X B11 F14X 110.1(2) . . ?
F14Y B11 F14X 15.4(3) . . ?
F13X B11 F14X 109.9(2) . . ?
F11Y B11 F11X 12.8(3) . . ?
F12X B11 F11X 109.3(2) . . ?
F14Y B11 F11X 116.6(4) . . ?
F13X B11 F11X 109.5(2) . . ?
F14X B11 F11X 108.2(2) . . ?
F11Y B11 F13Y 109.4(2) . . ?
F12X B11 F13Y 87.3(3) . . ?
F14Y B11 F13Y 108.5(2) . . ?
F13X B11 F13Y 22.9(3) . . ?
F14X B11 F13Y 123.5(3) . . ?
F11X B11 F13Y 115.9(4) . . ?
F11Y B11 F12Y 109.9(2) . . ?
F12X B11 F12Y 21.5(2) . . ?
F14Y B11 F12Y 109.2(2) . . ?
F13X B11 F12Y 131.4(3) . . ?
F14X B11 F12Y 98.7(3) . . ?
F11X B11 F12Y 97.1(3) . . ?
F13Y B11 F12Y 108.7(2) . . ?
F23X B21 F21Y 117.5(3) . . ?
F23X B21 F22Y 91.3(3) . . ?
F21Y B21 F22Y 110.7(2) . . ?
F23X B21 F24Y 115.8(4) . . ?
F21Y B21 F24Y 110.0(2) . . ?
F22Y B21 F24Y 110.0(2) . . ?
F23X B21 F24X 110.2(2) . . ?
F21Y B21 F24X 116.4(4) . . ?
F22Y B21 F24X 107.6(4) . . ?
F24Y B21 F24X 6.5(4) . . ?
F23X B21 F21X 110.1(2) . . ?
F21Y B21 F21X 16.3(3) . . ?
F22Y B21 F21X 126.7(3) . . ?
F24Y B21 F21X 103.4(4) . . ?
F24X B21 F21X 109.2(2) . . ?
F23X B21 F22X 109.7(2) . . ?
F21Y B21 F22X 92.4(3) . . ?
F22Y B21 F22X 21.1(2) . . ?
F24Y B21 F22X 108.8(4) . . ?
F24X B21 F22X 108.9(2) . . ?
F21X B21 F22X 108.7(2) . . ?
F23X B21 F23Y 17.3(3) . . ?
F21Y B21 F23Y 109.1(2) . . ?
F22Y B21 F23Y 108.6(2) . . ?
F24Y B21 F23Y 108.5(2) . . ?
F24X B21 F23Y 104.1(4) . . ?
F21X B21 F23Y 98.2(3) . . ?
F22X B21 F23Y 126.5(3) . . ?
F34X B31 F33Y 125.6(3) . . ?
F34X B31 F32Y 109.2(3) . . ?
F33Y B31 F32Y 112.4(2) . . ?
F34X B31 F31X 111.5(2) . . ?
F33Y B31 F31X 100.7(3) . . ?
F32Y B31 F31X 91.6(3) . . ?
F34X B31 F33X 110.8(2) . . ?
F33Y B31 F33X 14.9(3) . . ?
F32Y B31 F33X 123.8(3) . . ?
F31X B31 F33X 108.2(2) . . ?
F34X B31 F31Y 86.7(3) . . ?
F33Y B31 F31Y 109.9(2) . . ?
F32Y B31 F31Y 109.4(2) . . ?
F31X B31 F31Y 26.6(2) . . ?
F33X B31 F31Y 110.8(3) . . ?
F34X B31 F32X 110.4(2) . . ?
F33Y B31 F32X 98.6(3) . . ?
F32Y B31 F32X 19.6(2) . . ?
F31X B31 F32X 108.4(2) . . ?
F33X B31 F32X 107.4(2) . . ?
F31Y B31 F32X 128.6(3) . . ?
F34X B31 F34Y 22.0(2) . . ?
F33Y B31 F34Y 109.2(2) . . ?
F32Y B31 F34Y 108.6(2) . . ?
F31X B31 F34Y 132.9(3) . . ?
F33X B31 F34Y 95.3(3) . . ?
F31Y B31 F34Y 107.1(2) . . ?
F32X B31 F34Y 102.2(3) . . ?
N11S C12S C13S 179.3(5) . . ?
C12S C13S H13A 109.5 . . ?
C12S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C12S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
N21X C22X C23X 173.2(15) . . ?
C22X C23X H23A 109.5 . . ?
C22X C23X H23B 109.5 . . ?
H23A C23X H23B 109.5 . . ?
C22X C23X H23C 109.5 . . ?
H23A C23X H23C 109.5 . . ?
H23B C23X H23C 109.5 . . ?
N21Y C22Y C23Y 177.3(12) . . ?
C22Y C23Y H23D 109.5 . . ?
C22Y C23Y H23E 109.5 . . ?
H23D C23Y H23E 109.5 . . ?
C22Y C23Y H23F 109.5 . . ?
H23D C23Y H23F 109.5 . . ?
H23E C23Y H23F 109.5 . . ?
N31X C32X C33X 172.6(14) . . ?
C32X C33X H33A 109.5 . . ?
C32X C33X H33B 109.5 . . ?
H33A C33X H33B 109.5 . . ?
C32X C33X H33C 109.5 . . ?
H33A C33X H33C 109.5 . . ?
H33B C33X H33C 109.5 . . ?
N31Y C32Y C33Y 175.2(15) . . ?
C32Y C33Y H33D 109.5 . . ?
C32Y C33Y H33E 109.5 . . ?
H33D C33Y H33E 109.5 . . ?
C32Y C33Y H33F 109.5 . . ?
H33D C33Y H33F 109.5 . . ?
H33E C33Y H33F 109.5 . . ?
N41X C42X C43X 176.7(10) . . ?
C42X C43X H43A 109.5 . . ?
C42X C43X H43B 109.5 . . ?
H43A C43X H43B 109.5 . . ?
C42X C43X H43C 109.5 . . ?
H43A C43X H43C 109.5 . . ?
H43B C43X H43C 109.5 . . ?
N41Y C42Y C43Y 171.9(17) . . ?
C42Y C43Y H43D 109.5 . . ?
C42Y C43Y H43E 109.5 . . ?
H43D C43Y H43E 109.5 . . ?
C42Y C43Y H43F 109.5 . . ?
H43D C43Y H43F 109.5 . . ?
H43E C43Y H43F 109.5 . . ?
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 F1 2.2407(18) . ?
Cd1 N22 2.282(3) . ?
Cd1 N101 2.314(3) . ?
Cd1 N62 2.323(3) . ?
Cd1 N11 2.395(3) . ?
Cd1 N51 2.412(3) . ?
Cd2 F1 2.1545(18) . ?
Cd2 N31 2.321(3) . ?
Cd2 N82 2.321(3) . ?
Cd2 N111 2.357(3) . ?
Cd2 N71 2.380(3) . ?
Cd2 N42 2.424(3) . ?
N11 C16 1.341(4) . ?
N11 C12 1.349(4) . ?
C12 C13 1.390(4) . ?
C12 C23 1.465(4) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C25 1.343(4) . ?
N21 N22 1.346(3) . ?
N21 C26 1.471(4) . ?
N22 C23 1.344(4) . ?
C23 C24 1.397(4) . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C94 1.509(4) 2_666 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N31 C36 1.339(4) . ?
N31 C32 1.341(4) . ?
C32 C33 1.387(4) . ?
C32 C43 1.474(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N41 C45 1.345(4) . ?
N41 N42 1.351(3) . ?
N41 C46 1.470(4) . ?
N42 C43 1.344(4) . ?
C43 C44 1.403(4) . ?
C44 C45 1.374(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C93 1.510(4) 2_666 ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N51 C56 1.338(4) . ?
N51 C52 1.346(4) . ?
C52 C53 1.389(5) . ?
C52 C63 1.465(5) . ?
C53 C54 1.373(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N61 C65 1.340(4) . ?
N61 N62 1.351(4) . ?
N61 C66 1.449(4) . ?
C63 N62 1.336(4) . ?
C63 C64 1.403(5) . ?
C64 C65 1.369(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C91 1.517(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N71 C76 1.336(4) . ?
N71 C72 1.344(4) . ?
C72 C73 1.392(4) . ?
C72 C83 1.470(5) . ?
C73 C74 1.377(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
N81 N82 1.346(4) . ?
N81 C85 1.352(4) . ?
N81 C86 1.454(4) . ?
N82 C83 1.339(4) . ?
C83 C84 1.396(4) . ?
C84 C85 1.357(5) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C96 1.515(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C91 C92 1.391(5) . ?
C91 C96 1.400(4) . ?
C92 C93 1.394(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.394(4) . ?
C93 C46 1.510(4) 2_666 ?
C94 C95 1.392(5) . ?
C94 C26 1.509(4) 2_666 ?
C95 C96 1.388(4) . ?
C95 H95 0.9500 . ?
N101 C102 1.131(5) . ?
C102 C103 1.451(6) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
N111 C112 1.139(5) . ?
C112 C113 1.453(5) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
B11 F11Y 1.381(3) . ?
B11 F12X 1.382(3) . ?
B11 F14Y 1.386(3) . ?
B11 F13X 1.386(3) . ?
B11 F14X 1.397(3) . ?
B11 F11X 1.399(3) . ?
B11 F13Y 1.399(3) . ?
B11 F12Y 1.400(3) . ?
B21 F23X 1.381(3) . ?
B21 F21Y 1.385(3) . ?
B21 F22Y 1.388(3) . ?
B21 F24Y 1.393(3) . ?
B21 F24X 1.396(3) . ?
B21 F21X 1.396(3) . ?
B21 F22X 1.401(3) . ?
B21 F23Y 1.411(3) . ?
B31 F34X 1.367(3) . ?
B31 F33Y 1.377(3) . ?
B31 F32Y 1.381(3) . ?
B31 F31X 1.393(3) . ?
B31 F33X 1.400(3) . ?
B31 F31Y 1.403(3) . ?
B31 F32X 1.406(3) . ?
B31 F34Y 1.412(3) . ?
N11S C12S 1.132(5) . ?
C12S C13S 1.448(5) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
N21X C22X 1.135(11) . ?
C22X C23X 1.441(12) . ?
C23X H23A 0.9800 . ?
C23X H23B 0.9800 . ?
C23X H23C 0.9800 . ?
N21Y C22Y 1.128(10) . ?
C22Y C23Y 1.466(10) . ?
C23Y H23D 0.9800 . ?
C23Y H23E 0.9800 . ?
C23Y H23F 0.9800 . ?
N31X C32X 1.122(11) . ?
C32X C33X 1.479(12) . ?
C33X H33A 0.9800 . ?
C33X H33B 0.9800 . ?
C33X H33C 0.9800 . ?
N31Y C32Y 1.132(11) . ?
C32Y C33Y 1.420(12) . ?
C33Y H33D 0.9800 . ?
C33Y H33E 0.9800 . ?
C33Y H33F 0.9800 . ?
N41X C42X 1.100(10) . ?
C42X C43X 1.476(10) . ?
C43X H43A 0.9800 . ?
C43X H43B 0.9800 . ?
C43X H43C 0.9800 . ?
N41Y C42Y 1.163(14) . ?
C42Y C43Y 1.433(14) . ?
C43Y H43D 0.9800 . ?
C43Y H43E 0.9800 . ?
C43Y H43F 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31 Cd2 F1 Cd1 -2.23(14) . . . . ?
N82 Cd2 F1 Cd1 -169.56(13) . . . . ?
N111 Cd2 F1 Cd1 88.57(14) . . . . ?
N71 Cd2 F1 Cd1 -130.2(3) . . . . ?
N42 Cd2 F1 Cd1 -73.47(13) . . . . ?
N22 Cd1 F1 Cd2 66.64(13) . . . . ?
N101 Cd1 F1 Cd2 -77.90(14) . . . . ?
N62 Cd1 F1 Cd2 -172.65(13) . . . . ?
N11 Cd1 F1 Cd2 0.78(16) . . . . ?
N51 Cd1 F1 Cd2 162.29(19) . . . . ?
F1 Cd1 N11 C16 -112.4(3) . . . . ?
N22 Cd1 N11 C16 172.7(3) . . . . ?
N101 Cd1 N11 C16 -36.7(3) . . . . ?
N62 Cd1 N11 C16 54.1(4) . . . . ?
N51 Cd1 N11 C16 74.1(3) . . . . ?
F1 Cd1 N11 C12 83.7(2) . . . . ?
N22 Cd1 N11 C12 8.8(2) . . . . ?
N101 Cd1 N11 C12 159.4(2) . . . . ?
N62 Cd1 N11 C12 -109.8(2) . . . . ?
N51 Cd1 N11 C12 -89.8(2) . . . . ?
C16 N11 C12 C13 1.4(5) . . . . ?
Cd1 N11 C12 C13 166.3(2) . . . . ?
C16 N11 C12 C23 -176.9(3) . . . . ?
Cd1 N11 C12 C23 -12.0(3) . . . . ?
N11 C12 C13 C14 -2.1(5) . . . . ?
C23 C12 C13 C14 176.1(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C12 N11 C16 C15 0.0(5) . . . . ?
Cd1 N11 C16 C15 -163.4(3) . . . . ?
C14 C15 C16 N11 -0.7(5) . . . . ?
C25 N21 N22 C23 -0.1(3) . . . . ?
C26 N21 N22 C23 176.5(3) . . . . ?
C25 N21 N22 Cd1 -178.6(2) . . . . ?
C26 N21 N22 Cd1 -2.0(4) . . . . ?
F1 Cd1 N22 C23 -125.0(2) . . . . ?
N101 Cd1 N22 C23 -57.0(3) . . . . ?
N62 Cd1 N22 C23 145.7(2) . . . . ?
N11 Cd1 N22 C23 -4.4(2) . . . . ?
N51 Cd1 N22 C23 75.5(2) . . . . ?
F1 Cd1 N22 N21 53.4(3) . . . . ?
N101 Cd1 N22 N21 121.3(3) . . . . ?
N62 Cd1 N22 N21 -36.0(3) . . . . ?
N11 Cd1 N22 N21 174.0(3) . . . . ?
N51 Cd1 N22 N21 -106.2(3) . . . . ?
N21 N22 C23 C24 0.3(3) . . . . ?
Cd1 N22 C23 C24 179.1(2) . . . . ?
N21 N22 C23 C12 -178.9(3) . . . . ?
Cd1 N22 C23 C12 -0.2(4) . . . . ?
N11 C12 C23 N22 8.4(4) . . . . ?
C13 C12 C23 N22 -169.8(3) . . . . ?
N11 C12 C23 C24 -170.6(3) . . . . ?
C13 C12 C23 C24 11.1(5) . . . . ?
N22 C23 C24 C25 -0.4(4) . . . . ?
C12 C23 C24 C25 178.8(3) . . . . ?
N22 N21 C25 C24 -0.1(4) . . . . ?
C26 N21 C25 C24 -176.1(3) . . . . ?
C23 C24 C25 N21 0.3(4) . . . . ?
C25 N21 C26 C94 -0.3(5) . . . 2_666 ?
N22 N21 C26 C94 -176.2(3) . . . 2_666 ?
F1 Cd2 N31 C36 81.2(3) . . . . ?
N82 Cd2 N31 C36 -137.6(3) . . . . ?
N111 Cd2 N31 C36 -21.2(3) . . . . ?
N71 Cd2 N31 C36 -110.6(3) . . . . ?
N42 Cd2 N31 C36 170.9(3) . . . . ?
F1 Cd2 N31 C32 -100.2(2) . . . . ?
N82 Cd2 N31 C32 41.0(4) . . . . ?
N111 Cd2 N31 C32 157.5(2) . . . . ?
N71 Cd2 N31 C32 68.1(2) . . . . ?
N42 Cd2 N31 C32 -10.5(2) . . . . ?
C36 N31 C32 C33 0.9(5) . . . . ?
Cd2 N31 C32 C33 -177.8(2) . . . . ?
C36 N31 C32 C43 -177.8(3) . . . . ?
Cd2 N31 C32 C43 3.5(4) . . . . ?
N31 C32 C33 C34 -1.0(5) . . . . ?
C43 C32 C33 C34 177.6(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C32 N31 C36 C35 -0.3(5) . . . . ?
Cd2 N31 C36 C35 178.3(3) . . . . ?
C34 C35 C36 N31 -0.2(5) . . . . ?
C45 N41 N42 C43 -0.6(3) . . . . ?
C46 N41 N42 C43 -177.2(3) . . . . ?
C45 N41 N42 Cd2 -152.6(2) . . . . ?
C46 N41 N42 Cd2 30.8(4) . . . . ?
F1 Cd2 N42 C43 114.4(2) . . . . ?
N31 Cd2 N42 C43 16.53(19) . . . . ?
N82 Cd2 N42 C43 -147.6(2) . . . . ?
N111 Cd2 N42 C43 -15.6(4) . . . . ?
N71 Cd2 N42 C43 -78.3(2) . . . . ?
F1 Cd2 N42 N41 -94.8(3) . . . . ?
N31 Cd2 N42 N41 167.4(3) . . . . ?
N82 Cd2 N42 N41 3.2(3) . . . . ?
N111 Cd2 N42 N41 135.2(3) . . . . ?
N71 Cd2 N42 N41 72.6(3) . . . . ?
N41 N42 C43 C44 0.1(3) . . . . ?
Cd2 N42 C43 C44 160.7(2) . . . . ?
N41 N42 C43 C32 177.8(3) . . . . ?
Cd2 N42 C43 C32 -21.6(3) . . . . ?
N31 C32 C43 N42 13.3(4) . . . . ?
C33 C32 C43 N42 -165.4(3) . . . . ?
N31 C32 C43 C44 -169.5(3) . . . . ?
C33 C32 C43 C44 11.9(5) . . . . ?
N42 C43 C44 C45 0.5(4) . . . . ?
C32 C43 C44 C45 -177.0(3) . . . . ?
N42 N41 C45 C44 0.9(4) . . . . ?
C46 N41 C45 C44 177.2(3) . . . . ?
C43 C44 C45 N41 -0.8(4) . . . . ?
C45 N41 C46 C93 -60.0(4) . . . 2_666 ?
N42 N41 C46 C93 116.0(3) . . . 2_666 ?
F1 Cd1 N51 C56 -146.9(3) . . . . ?
N22 Cd1 N51 C56 -52.9(3) . . . . ?
N101 Cd1 N51 C56 98.2(3) . . . . ?
N62 Cd1 N51 C56 -173.6(3) . . . . ?
N11 Cd1 N51 C56 16.6(3) . . . . ?
F1 Cd1 N51 C52 32.2(4) . . . . ?
N22 Cd1 N51 C52 126.2(2) . . . . ?
N101 Cd1 N51 C52 -82.7(2) . . . . ?
N62 Cd1 N51 C52 5.4(2) . . . . ?
N11 Cd1 N51 C52 -164.3(2) . . . . ?
C56 N51 C52 C53 -1.7(5) . . . . ?
Cd1 N51 C52 C53 179.1(3) . . . . ?
C56 N51 C52 C63 175.8(3) . . . . ?
Cd1 N51 C52 C63 -3.4(4) . . . . ?
N51 C52 C53 C54 2.5(5) . . . . ?
C63 C52 C53 C54 -174.9(3) . . . . ?
C52 C53 C54 C55 -1.1(6) . . . . ?
C53 C54 C55 C56 -1.0(6) . . . . ?
C52 N51 C56 C55 -0.5(5) . . . . ?
Cd1 N51 C56 C55 178.6(3) . . . . ?
C54 C55 C56 N51 1.8(6) . . . . ?
N51 C52 C63 N62 -3.2(4) . . . . ?
C53 C52 C63 N62 174.3(3) . . . . ?
N51 C52 C63 C64 179.7(3) . . . . ?
C53 C52 C63 C64 -2.7(6) . . . . ?
N62 C63 C64 C65 0.7(4) . . . . ?
C52 C63 C64 C65 177.9(3) . . . . ?
N62 N61 C65 C64 -0.6(4) . . . . ?
C66 N61 C65 C64 -174.7(3) . . . . ?
C63 C64 C65 N61 -0.1(4) . . . . ?
C65 N61 C66 C91 88.4(4) . . . . ?
N62 N61 C66 C91 -85.3(3) . . . . ?
C64 C63 N62 N61 -1.0(4) . . . . ?
C52 C63 N62 N61 -178.6(3) . . . . ?
C64 C63 N62 Cd1 -174.0(2) . . . . ?
C52 C63 N62 Cd1 8.4(4) . . . . ?
C65 N61 N62 C63 1.0(3) . . . . ?
C66 N61 N62 C63 175.6(3) . . . . ?
C65 N61 N62 Cd1 171.9(2) . . . . ?
C66 N61 N62 Cd1 -13.4(4) . . . . ?
F1 Cd1 N62 C63 -178.1(2) . . . . ?
N22 Cd1 N62 C63 -91.7(2) . . . . ?
N101 Cd1 N62 C63 102.1(2) . . . . ?
N11 Cd1 N62 C63 13.9(3) . . . . ?
N51 Cd1 N62 C63 -7.2(2) . . . . ?
F1 Cd1 N62 N61 11.8(3) . . . . ?
N22 Cd1 N62 N61 98.2(3) . . . . ?
N101 Cd1 N62 N61 -68.0(3) . . . . ?
N11 Cd1 N62 N61 -156.2(2) . . . . ?
N51 Cd1 N62 N61 -177.3(3) . . . . ?
F1 Cd2 N71 C76 141.9(3) . . . . ?
N31 Cd2 N71 C76 13.2(3) . . . . ?
N82 Cd2 N71 C76 -176.4(3) . . . . ?
N111 Cd2 N71 C76 -75.8(3) . . . . ?
N42 Cd2 N71 C76 83.8(3) . . . . ?
F1 Cd2 N71 C72 -30.2(5) . . . . ?
N31 Cd2 N71 C72 -158.9(2) . . . . ?
N82 Cd2 N71 C72 11.5(2) . . . . ?
N111 Cd2 N71 C72 112.1(2) . . . . ?
N42 Cd2 N71 C72 -88.3(2) . . . . ?
C76 N71 C72 C73 -0.8(5) . . . . ?
Cd2 N71 C72 C73 171.8(3) . . . . ?
C76 N71 C72 C83 176.8(3) . . . . ?
Cd2 N71 C72 C83 -10.5(4) . . . . ?
N71 C72 C73 C74 0.3(5) . . . . ?
C83 C72 C73 C74 -177.2(3) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C72 N71 C76 C75 0.6(5) . . . . ?
Cd2 N71 C76 C75 -171.2(3) . . . . ?
C74 C75 C76 N71 0.1(5) . . . . ?
C85 N81 N82 C83 0.0(4) . . . . ?
C86 N81 N82 C83 -179.0(3) . . . . ?
C85 N81 N82 Cd2 172.4(3) . . . . ?
C86 N81 N82 Cd2 -6.6(5) . . . . ?
F1 Cd2 N82 C83 158.8(2) . . . . ?
N31 Cd2 N82 C83 17.5(4) . . . . ?
N111 Cd2 N82 C83 -97.2(2) . . . . ?
N71 Cd2 N82 C83 -11.2(2) . . . . ?
N42 Cd2 N82 C83 65.6(2) . . . . ?
F1 Cd2 N82 N81 -13.1(3) . . . . ?
N31 Cd2 N82 N81 -154.4(3) . . . . ?
N111 Cd2 N82 N81 91.0(3) . . . . ?
N71 Cd2 N82 N81 176.9(3) . . . . ?
N42 Cd2 N82 N81 -106.3(3) . . . . ?
N81 N82 C83 C84 0.2(4) . . . . ?
Cd2 N82 C83 C84 -174.2(2) . . . . ?
N81 N82 C83 C72 -175.2(3) . . . . ?
Cd2 N82 C83 C72 10.4(4) . . . . ?
N71 C72 C83 N82 0.3(5) . . . . ?
C73 C72 C83 N82 177.9(3) . . . . ?
N71 C72 C83 C84 -174.1(3) . . . . ?
C73 C72 C83 C84 3.6(6) . . . . ?
N82 C83 C84 C85 -0.2(4) . . . . ?
C72 C83 C84 C85 174.5(3) . . . . ?
N82 N81 C85 C84 -0.1(4) . . . . ?
C86 N81 C85 C84 178.8(3) . . . . ?
C83 C84 C85 N81 0.2(4) . . . . ?
N82 N81 C86 C96 94.8(3) . . . . ?
C85 N81 C86 C96 -84.0(4) . . . . ?
N61 C66 C91 C92 -15.2(4) . . . . ?
N61 C66 C91 C96 166.3(3) . . . . ?
C96 C91 C92 C93 1.0(5) . . . . ?
C66 C91 C92 C93 -177.6(3) . . . . ?
C91 C92 C93 C94 -2.2(5) . . . . ?
C91 C92 C93 C46 177.6(3) . . . 2_666 ?
C92 C93 C94 C95 1.9(5) . . . . ?
C46 C93 C94 C95 -177.9(3) 2_666 . . . ?
C92 C93 C94 C26 180.0(3) . . . 2_666 ?
C46 C93 C94 C26 0.2(5) 2_666 . . 2_666 ?
C93 C94 C95 C96 -0.4(5) . . . . ?
C26 C94 C95 C96 -178.6(3) 2_666 . . . ?
C94 C95 C96 C91 -0.8(5) . . . . ?
C94 C95 C96 C86 174.0(3) . . . . ?
C92 C91 C96 C95 0.5(4) . . . . ?
C66 C91 C96 C95 179.1(3) . . . . ?
C92 C91 C96 C86 -174.3(3) . . . . ?
C66 C91 C96 C86 4.3(4) . . . . ?
N81 C86 C96 C95 33.8(4) . . . . ?
N81 C86 C96 C91 -151.5(3) . . . . ?
F1 Cd1 N101 C102 -17.2(13) . . . . ?
N22 Cd1 N101 C102 -87.2(13) . . . . ?
N62 Cd1 N101 C102 73.4(13) . . . . ?
N11 Cd1 N101 C102 -136.0(13) . . . . ?
N51 Cd1 N101 C102 144.0(13) . . . . ?
Cd1 N101 C102 C103 -92(21) . . . . ?
F1 Cd2 N111 C112 -169.5(11) . . . . ?
N31 Cd2 N111 C112 -71.3(11) . . . . ?
N82 Cd2 N111 C112 90.3(11) . . . . ?
N71 Cd2 N111 C112 19.8(11) . . . . ?
N42 Cd2 N111 C112 -41.1(12) . . . . ?
Cd2 N111 C112 C113 80(37) . . . . ?
