#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:26:33 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/06/2020628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020628
loop_
_publ_author_name
'Semeniuc, Radu F.'
'Reger, Daniel L.'
'Smith, Mark D.'
_publ_section_title
;
 A cadmium(II) coordination polymer formed from a third generation
 tetratopic tris(pyrazolyl)methane ligand
;
_journal_coeditor_code           YP3121
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              832
_journal_page_last               837
_journal_paper_doi               10.1107/S205322961600783X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd2 (C2 H3 N1)2 (C54 H54 N24 O4)] (B F4)4, 2C4 H10 O, 2C2 H3 N'
_chemical_formula_moiety
'C58 H60 Cd2 N26 O4, 4(B F4), 2(C4 H10 O), 2(C2 H3 N)'
_chemical_formula_sum            'C70 H86 B4 Cd2 F16 N28 O6'
_chemical_formula_weight         1987.71
_chemical_name_systematic
;catena-Poly[[[[bis[acetonitrilecadmium(II)]-μ-4-1,2,4,5-([2,2,2-tris(1H-pyrazol-1-yl)ethoxy]methyl}benzene]
tetrakis(tetrafluoridoborate)]--diethyl ether--acetonitrile (1/2/2)],
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4909(6)
_cell_length_b                   16.1418(7)
_cell_length_c                   18.2891(8)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.436
_cell_measurement_theta_min      2.248
_cell_volume                     4239.5(3)
_computing_cell_refinement
;
SAINT-Plus-NT (Bruker, 1998)
;
_computing_data_collection
;
SMART-NT (Bruker, 2000)
;
_computing_data_reduction
;
SAINT-Plus-NT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL  (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega 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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23397
_diffrn_reflns_theta_full        22.539
_diffrn_reflns_theta_max         22.539
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+11.2944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3844
_reflns_number_total             5579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3121sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020628.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2020628
_cod_database_fobs_code          2020628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd -0.04860(4) 0.49666(5) 0.22415(4) 0.0455(3) Uani d 1 . .
C C1 0.1697(6) 0.4205(6) 0.2810(5) 0.050(3) Uani d 1 . .
C C2 0.2669(6) 0.3844(6) 0.3036(5) 0.048(2) Uani d 1 . .
H H2A 0.2617 0.3279 0.3238 0.058 Uiso calc 1 . .
H H2B 0.3003 0.3805 0.2599 0.058 Uiso calc 1 . .
C C3 0.4080(6) 0.4007(7) 0.3813(6) 0.060(3) Uani d 1 . .
H H3A 0.4446 0.3978 0.3393 0.072 Uiso calc 1 . .
H H3B 0.4018 0.3439 0.4004 0.072 Uiso calc 1 . .
C C4 0.4564(6) 0.4547(7) 0.4405(5) 0.047(2) Uani d 1 . .
C C5 0.5053(6) 0.5255(6) 0.4274(5) 0.043(3) Uani d 1 . .
C C6 0.4506(6) 0.4317(7) 0.5138(6) 0.054(3) Uani d 1 . .
H H6 0.4146 0.3845 0.5227 0.065 Uiso calc 1 . .
C C7 0.5148(7) 0.5528(7) 0.3506(5) 0.063(3) Uani d 1 . .
H H7A 0.4687 0.5235 0.3149 0.076 Uiso calc 1 . .
H H7B 0.5029 0.6131 0.3456 0.076 Uiso calc 1 . .
C C8 0.6176(6) 0.5554(6) 0.2622(5) 0.049(3) Uani d 1 . .
H H8A 0.6038 0.6150 0.2537 0.058 Uiso calc 1 . .
H H8B 0.5727 0.5232 0.2277 0.058 Uiso calc 1 . .
C C9 0.7144(6) 0.5377(5) 0.2465(5) 0.036(2) Uani d 1 . .
C C11 0.2561(7) 0.5415(7) 0.2309(5) 0.053(3) Uani d 1 . .
H H11 0.3176 0.5199 0.2394 0.064 Uiso calc 1 . .
C C12 0.2310(7) 0.6132(7) 0.1989(6) 0.057(3) Uani d 1 . .
H H12 0.2709 0.6539 0.1823 0.068 Uiso calc 1 . .
C C13 0.1317(7) 0.6171(7) 0.1943(5) 0.055(3) Uani d 1 . .
H H13 0.0935 0.6607 0.1724 0.066 Uiso calc 1 . .
C C21 0.1567(8) 0.3001(7) 0.1893(6) 0.061(3) Uani d 1 . .
H H21 0.2180 0.2782 0.1979 0.074 Uiso calc 1 . .
C C22 0.0864(9) 0.2727(7) 0.1397(6) 0.071(3) Uani d 1 . .
H H22 0.0894 0.2291 0.1052 0.085 Uiso calc 1 . .
C C23 0.0089(8) 0.3198(7) 0.1482(6) 0.065(3) Uani d 1 . .
H H23 -0.0516 0.3116 0.1221 0.079 Uiso calc 1 . .
C C31 0.1440(7) 0.3922(6) 0.4126(5) 0.052(3) Uani d 1 . .
H H31 0.2013 0.3658 0.4299 0.062 Uiso calc 1 . .
C C32 0.0719(7) 0.4050(6) 0.4519(5) 0.058(3) Uani d 1 . .
H H32 0.0687 0.3900 0.5017 0.069 Uiso calc 1 . .
C C33 0.0044(7) 0.4444(7) 0.4039(5) 0.059(3) Uani d 1 . .
H H33 -0.0547 0.4607 0.4160 0.070 Uiso calc 1 . .
C C41 0.7675(8) 0.6483(6) 0.3415(5) 0.051(3) Uani d 1 . .
H H41 0.7105 0.6564 0.3608 0.061 Uiso calc 1 . .
C C42 0.8467(8) 0.6917(6) 0.3619(5) 0.053(3) Uani d 1 . .
H H42 0.8573 0.7346 0.3975 0.064 Uiso calc 1 . .
C C43 0.9092(7) 0.6582(6) 0.3182(5) 0.055(3) Uani d 1 . .
H H43 0.9718 0.6763 0.3199 0.067 Uiso calc 1 . .
C C51 0.6840(7) 0.3892(7) 0.2770(6) 0.064(3) Uani d 1 . .
H H51 0.6202 0.3934 0.2834 0.077 Uiso calc 1 . .
C C52 0.7372(7) 0.3190(6) 0.2828(6) 0.058(3) Uani d 1 . .
H H52 0.7185 0.2650 0.2954 0.069 Uiso calc 1 . .
C C53 0.8235(7) 0.3428(6) 0.2665(5) 0.055(3) Uani d 1 . .
H H53 0.8749 0.3063 0.2659 0.067 Uiso calc 1 . .
C C61 0.6869(6) 0.5028(7) 0.1122(5) 0.052(2) Uani d 1 . .
H H61 0.6786 0.4445 0.1154 0.062 Uiso calc 1 . .
C C62 0.6718(6) 0.5498(7) 0.0506(5) 0.054(3) Uani d 1 . .
H H62 0.6528 0.5310 0.0017 0.064 Uiso calc 1 . .
C C63 0.6895(6) 0.6298(6) 0.0728(5) 0.049(3) Uani d 1 . .
H H63 0.6841 0.6763 0.0406 0.059 Uiso calc 1 . .
N N11 0.1014(5) 0.5496(5) 0.2257(4) 0.056(2) Uani d 1 . .
N N12 0.1777(5) 0.5042(5) 0.2496(4) 0.0459(18) Uani d 1 . .
N N21 0.0318(6) 0.3780(5) 0.1980(4) 0.051(2) Uani d 1 . .
N N22 0.1231(5) 0.3654(5) 0.2250(4) 0.0419(19) Uani d 1 . .
N N31 0.0321(5) 0.4564(5) 0.3394(4) 0.047(2) Uani d 1 . .
N N32 0.1191(5) 0.4242(4) 0.3443(4) 0.0409(18) Uani d 1 . .
N N41 0.8719(5) 0.5986(4) 0.2740(4) 0.0409(19) Uani d 1 . .
N N42 0.7816(5) 0.5920(4) 0.2896(4) 0.0389(18) Uani d 1 . .
N N51 0.8258(5) 0.4230(4) 0.2517(4) 0.0396(18) Uani d 1 . .
N N52 0.7405(5) 0.4520(5) 0.2605(4) 0.0424(19) Uani d 1 . .
N N61 0.7155(5) 0.6343(4) 0.1458(4) 0.0415(18) Uani d 1 . .
N N62 0.7161(5) 0.5551(4) 0.1684(4) 0.0358(17) Uani d 1 . .
O O1 0.3165(4) 0.4353(4) 0.3569(3) 0.0498(16) Uani d 1 . .
O O2 0.6060(4) 0.5346(4) 0.3360(3) 0.0448(16) Uani d 1 . .
C C71 -0.1078(7) 0.5319(6) 0.0411(7) 0.058(3) Uani d 1 . .
C C72 -0.1382(8) 0.5422(8) -0.0383(5) 0.085(4) Uani d 1 . .
H H72A -0.1886 0.5832 -0.0458 0.127 Uiso calc 1 . .
H H72B -0.1607 0.4891 -0.0596 0.127 Uiso calc 1 . .
H H72C -0.0857 0.5614 -0.0625 0.127 Uiso calc 1 . .
N N71 -0.0834(5) 0.5256(5) 0.1021(5) 0.053(2) Uani d 1 . .
B B1 0.1796(9) 0.7003(9) 0.0062(7) 0.056(3) Uani d 1 . .
F F1 0.2259(5) 0.7367(4) 0.0670(4) 0.107(3) Uani d 1 . .
F F2 0.2287(5) 0.6400(6) -0.0172(5) 0.130(3) Uani d 1 . .
F F3 0.1639(6) 0.7577(5) -0.0485(4) 0.118(3) Uani d 1 . .
F F4 0.0970(5) 0.6706(5) 0.0203(4) 0.099(2) Uani d 1 . .
B B2 0.5712(11) 0.6351(10) 0.8446(8) 0.073(4) Uani d 1 . .
F F5 0.5462(5) 0.5715(6) 0.7997(5) 0.133(3) Uani d 1 . .
F F6 0.5771(6) 0.7012(6) 0.7957(4) 0.136(4) Uani d 1 . .
F F7 0.5117(6) 0.6533(6) 0.8898(4) 0.141(4) Uani d 1 . .
F F8 0.6572(5) 0.6222(5) 0.8772(4) 0.109(3) Uani d 1 . .
C C91A 0.6323(15) 0.8558(17) -0.0442(16) 0.126(8) Uiso d 0.6 A 1
H H91A 0.6332 0.8039 -0.0163 0.189 Uiso calc 0.6 A 1
H H91B 0.5905 0.8500 -0.0907 0.189 Uiso calc 0.6 A 1
H H91C 0.6100 0.9008 -0.0150 0.189 Uiso calc 0.6 A 1
C C92A 0.7291(17) 0.876(2) -0.060(2) 0.172(12) Uiso d 0.6 A 1
H H92A 0.7300 0.8805 -0.1141 0.207 Uiso calc 0.6 A 1
H H92B 0.7510 0.9284 -0.0365 0.207 Uiso calc 0.6 A 1
O O3A 0.7873(15) 0.8083(15) -0.0308(12) 0.166(7) Uiso d 0.6 A 1
C C93A 0.836(2) 0.8354(15) 0.0342(15) 0.123(7) Uiso d 0.6 A 1
H H93A 0.7918 0.8507 0.0690 0.148 Uiso calc 0.6 A 1
H H93B 0.8726 0.8851 0.0251 0.148 Uiso calc 0.6 A 1
C C94A 0.8997(15) 0.7669(14) 0.0669(12) 0.078(5) Uiso d 0.6 A 1
H H94A 0.8682 0.7341 0.1012 0.116 Uiso calc 0.6 A 1
H H94B 0.9566 0.7912 0.0933 0.116 Uiso calc 0.6 A 1
H H94C 0.9159 0.7311 0.0272 0.116 Uiso calc 0.6 A 1
C C91B 0.681(3) 0.865(3) -0.0864(19) 0.126(8) Uiso d 0.4 B 2
H H91D 0.7245 0.8402 -0.1172 0.189 Uiso calc 0.4 B 2
H H91E 0.6559 0.9164 -0.1093 0.189 Uiso calc 0.4 B 2
H H91F 0.6305 0.8261 -0.0818 0.189 Uiso calc 0.4 B 2
C C92B 0.733(3) 0.884(3) -0.010(2) 0.172(12) Uiso d 0.4 B 2
H H92C 0.7767 0.9308 -0.0116 0.207 Uiso calc 0.4 B 2
H H92D 0.6898 0.8953 0.0259 0.207 Uiso calc 0.4 B 2
O O3B 0.782(2) 0.807(2) 0.0050(19) 0.166(7) Uiso d 0.4 B 2
C C93B 0.857(3) 0.820(2) 0.058(3) 0.123(7) Uiso d 0.4 B 2
H H93C 0.8342 0.8505 0.0986 0.148 Uiso calc 0.4 B 2
H H93D 0.9000 0.8569 0.0359 0.148 Uiso calc 0.4 B 2
C C94B 0.913(2) 0.748(2) 0.0912(18) 0.078(5) Uiso d 0.4 B 2
H H94D 0.8717 0.7082 0.1110 0.116 Uiso calc 0.4 B 2
H H94E 0.9594 0.7681 0.1312 0.116 Uiso calc 0.4 B 2
H H94F 0.9444 0.7211 0.0535 0.116 Uiso calc 0.4 B 2
N N81A 0.485(5) 0.710(4) 0.183(2) 0.063(6) Uani d 0.4 C 3
C C81A 0.462(6) 0.692(4) 0.1236(19) 0.070(6) Uani d 0.4 C 3
C C82A 0.451(3) 0.670(2) 0.0463(16) 0.082(7) Uani d 0.4 C 3
H H82A 0.3886 0.6853 0.0232 0.123 Uiso calc 0.4 C 3
H H82B 0.4602 0.6103 0.0411 0.123 Uiso calc 0.4 C 3
H H82C 0.4976 0.6999 0.0221 0.123 Uiso calc 0.4 C 3
N N81B 0.461(3) 0.721(3) 0.1831(15) 0.063(6) Uani d 0.6 D 4
C C81B 0.458(4) 0.681(3) 0.1322(16) 0.070(6) Uani d 0.6 D 4
C C82B 0.4417(19) 0.6251(13) 0.0703(11) 0.082(7) Uani d 0.6 D 4
H H82D 0.3790 0.6342 0.0441 0.123 Uiso calc 0.6 D 4
H H82E 0.4473 0.5677 0.0878 0.123 Uiso calc 0.6 D 4
H H82F 0.4877 0.6354 0.0367 0.123 Uiso calc 0.6 D 4
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N41 Cd N71 1_455 . 100.8(3)
N41 Cd N51 1_455 1_455 80.0(3)
N71 Cd N51 . 1_455 104.2(3)
N41 Cd N21 1_455 . 167.3(3)
N71 Cd N21 . . 91.1(3)
N51 Cd N21 1_455 . 93.0(3)
N41 Cd N11 1_455 . 104.6(3)
N71 Cd N11 . . 91.2(3)
N51 Cd N11 1_455 . 163.0(2)
N21 Cd N11 . . 79.2(3)
N41 Cd N31 1_455 . 93.3(2)
N71 Cd N31 . . 162.4(2)
N51 Cd N31 1_455 . 88.5(3)
N21 Cd N31 . . 75.8(3)
N11 Cd N31 . . 75.0(3)
N32 C1 N22 . . 110.5(7)
N32 C1 N12 . . 110.3(8)
N22 C1 N12 . . 109.8(7)
N32 C1 C2 . . 110.2(7)
N22 C1 C2 . . 106.3(8)
N12 C1 C2 . . 109.6(7)
O1 C2 C1 . . 109.4(8)
O1 C2 H2A . . 109.8
C1 C2 H2A . . 109.8
O1 C2 H2B . . 109.8
C1 C2 H2B . . 109.8
H2A C2 H2B . . 108.2
O1 C3 C4 . . 108.6(8)
O1 C3 H3A . . 110.0
C4 C3 H3A . . 110.0
O1 C3 H3B . . 110.0
C4 C3 H3B . . 110.0
H3A C3 H3B . . 108.4
C5 C4 C6 . . 118.7(9)
C5 C4 C3 . . 124.1(9)
C6 C4 C3 . . 117.2(10)
C6 C5 C4 3_666 . 118.6(8)
C6 C5 C7 3_666 . 120.0(10)
C4 C5 C7 . . 121.3(10)
C5 C6 C4 3_666 . 122.6(9)
C5 C6 H6 3_666 . 118.7
C4 C6 H6 . . 118.7
O2 C7 C5 . . 108.8(7)
O2 C7 H7A . . 109.9
C5 C7 H7A . . 109.9
O2 C7 H7B . . 109.9
C5 C7 H7B . . 109.9
H7A C7 H7B . . 108.3
O2 C8 C9 . . 111.7(7)
O2 C8 H8A . . 109.3
C9 C8 H8A . . 109.3
O2 C8 H8B . . 109.3
C9 C8 H8B . . 109.3
H8A C8 H8B . . 107.9
N52 C9 N62 . . 108.5(7)
N52 C9 N42 . . 109.8(7)
N62 C9 N42 . . 108.4(7)
N52 C9 C8 . . 112.2(7)
N62 C9 C8 . . 106.8(7)
N42 C9 C8 . . 110.9(7)
C12 C11 N12 . . 107.9(9)
C12 C11 H11 . . 126.0
N12 C11 H11 . . 126.0
C11 C12 C13 . . 106.1(9)
C11 C12 H12 . . 126.9
C13 C12 H12 . . 126.9
N11 C13 C12 . . 109.0(9)
N11 C13 H13 . . 125.5
C12 C13 H13 . . 125.5
C22 C21 N22 . . 106.9(10)
C22 C21 H21 . . 126.5
N22 C21 H21 . . 126.5
C21 C22 C23 . . 107.2(10)
C21 C22 H22 . . 126.4
C23 C22 H22 . . 126.4
N21 C23 C22 . . 109.7(10)
N21 C23 H23 . . 125.2
C22 C23 H23 . . 125.2
N32 C31 C32 . . 107.5(8)
N32 C31 H31 . . 126.3
C32 C31 H31 . . 126.3
C31 C32 C33 . . 105.2(8)
C31 C32 H32 . . 127.4
C33 C32 H32 . . 127.4
N31 C33 C32 . . 111.4(9)
N31 C33 H33 . . 124.3
C32 C33 H33 . . 124.3
N42 C41 C42 . . 109.9(9)
N42 C41 H41 . . 125.1
C42 C41 H41 . . 125.1
C41 C42 C43 . . 103.5(8)
C41 C42 H42 . . 128.3
C43 C42 H42 . . 128.3
N41 C43 C42 . . 112.8(9)
N41 C43 H43 . . 123.6
C42 C43 H43 . . 123.6
N52 C51 C52 . . 106.5(9)
N52 C51 H51 . . 126.7
C52 C51 H51 . . 126.7
C51 C52 C53 . . 105.7(9)
C51 C52 H52 . . 127.1
C53 C52 H52 . . 127.1
N51 C53 C52 . . 111.4(9)
N51 C53 H53 . . 124.3
C52 C53 H53 . . 124.3
C62 C61 N62 . . 106.4(9)
C62 C61 H61 . . 126.8
N62 C61 H61 . . 126.8
C61 C62 C63 . . 106.3(9)
C61 C62 H62 . . 126.9
C63 C62 H62 . . 126.9
N61 C63 C62 . . 111.3(8)
N61 C63 H63 . . 124.4
C62 C63 H63 . . 124.4
C13 N11 N12 . . 106.3(8)
C13 N11 Cd . . 130.9(6)
N12 N11 Cd . . 121.8(6)
N11 N12 C11 . . 110.5(8)
N11 N12 C1 . . 121.2(7)
C11 N12 C1 . . 127.7(8)
C23 N21 N22 . . 106.6(8)
C23 N21 Cd . . 129.9(7)
N22 N21 Cd . . 122.5(6)
C21 N22 N21 . . 109.5(8)
C21 N22 C1 . . 130.5(9)
N21 N22 C1 . . 120.0(7)
C33 N31 N32 . . 106.1(7)
C33 N31 Cd . . 132.0(6)
N32 N31 Cd . . 120.7(5)
C31 N32 N31 . . 109.7(7)
C31 N32 C1 . . 128.2(8)
N31 N32 C1 . . 121.8(7)
C43 N41 N42 . . 104.5(7)
C43 N41 Cd . 1_655 125.8(7)
N42 N41 Cd . 1_655 125.0(5)
C41 N42 N41 . . 109.3(7)
C41 N42 C9 . . 129.2(8)
N41 N42 C9 . . 121.1(7)
C53 N51 N52 . . 105.5(7)
C53 N51 Cd . 1_655 126.5(6)
N52 N51 Cd . 1_655 127.9(5)
N51 N52 C51 . . 110.8(7)
N51 N52 C9 . . 122.1(7)
C51 N52 C9 . . 126.9(8)
C63 N61 N62 . . 104.2(7)
N61 N62 C61 . . 111.7(7)
N61 N62 C9 . . 119.0(7)
C61 N62 C9 . . 125.4(8)
C2 O1 C3 . . 110.5(7)
C7 O2 C8 . . 111.3(6)
N71 C71 C72 . . 178.4(13)
C71 C72 H72A . . 109.5
C71 C72 H72B . . 109.5
H72A C72 H72B . . 109.5
C71 C72 H72C . . 109.5
H72A C72 H72C . . 109.5
H72B C72 H72C . . 109.5
C71 N71 Cd . . 171.6(9)
F2 B1 F4 . . 109.5(11)
F2 B1 F1 . . 111.1(10)
F4 B1 F1 . . 110.7(10)
F2 B1 F3 . . 108.1(11)
F4 B1 F3 . . 108.5(10)
F1 B1 F3 . . 108.9(11)
F7 B2 F8 . . 114.3(13)
F7 B2 F5 . . 114.5(14)
F8 B2 F5 . . 108.5(13)
F7 B2 F6 . . 109.6(12)
F8 B2 F6 . . 105.8(12)
F5 B2 F6 . . 103.2(12)
C92A C91A H91A . . 109.5
C92A C91A H91B . . 109.5
H91A C91A H91B . . 109.5
C92A C91A H91C . . 109.5
H91A C91A H91C . . 109.5
H91B C91A H91C . . 109.5
O3A C92A C91A . . 106.4(19)
O3A C92A H92A . . 110.4
C91A C92A H92A . . 110.4
O3A C92A H92B . . 110.4
C91A C92A H92B . . 110.4
H92A C92A H92B . . 108.6
C93A O3A C92A . . 107(2)
O3A C93A C94A . . 109.0(18)
O3A C93A H93A . . 109.9
C94A C93A H93A . . 109.9
O3A C93A H93B . . 109.9
C94A C93A H93B . . 109.9
H93A C93A H93B . . 108.3
C93A C94A H94A . . 109.5
C93A C94A H94B . . 109.5
H94A C94A H94B . . 109.5
C93A C94A H94C . . 109.5
H94A C94A H94C . . 109.5
H94B C94A H94C . . 109.5
C92B C91B H91D . . 109.5
C92B C91B H91E . . 109.5
H91D C91B H91E . . 109.5
C92B C91B H91F . . 109.5
H91D C91B H91F . . 109.5
H91E C91B H91F . . 109.5
O3B C92B C91B . . 100(2)
O3B C92B H92C . . 111.8
C91B C92B H92C . . 111.8
O3B C92B H92D . . 111.8
C91B C92B H92D . . 111.8
H92C C92B H92D . . 109.5
C93B O3B C92B . . 109(2)
O3B C93B C94B . . 121(3)
O3B C93B H93C . . 107.1
C94B C93B H93C . . 107.1
O3B C93B H93D . . 107.1
C94B C93B H93D . . 107.1
H93C C93B H93D . . 106.8
C93B C94B H94D . . 109.5
C93B C94B H94E . . 109.5
H94D C94B H94E . . 109.5
C93B C94B H94F . . 109.5
H94D C94B H94F . . 109.5
H94E C94B H94F . . 109.5
N81A C81A C82A . . 169(8)
C81A C82A H82A . . 109.5
C81A C82A H82B . . 109.5
H82A C82A H82B . . 109.5
C81A C82A H82C . . 109.5
H82A C82A H82C . . 109.5
H82B C82A H82C . . 109.5
N81B C81B C82B . . 172(5)
C81B C82B H82D . . 109.5
C81B C82B H82E . . 109.5
H82D C82B H82E . . 109.5
C81B C82B H82F . . 109.5
H82D C82B H82F . . 109.5
H82E C82B H82F . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd N41 1_455 2.269(8)
Cd N71 . 2.270(8)
Cd N51 1_455 2.286(7)
Cd N21 . 2.324(8)
Cd N11 . 2.332(8)
Cd N31 . 2.360(7)
C1 N32 . 1.451(11)
C1 N22 . 1.453(12)
C1 N12 . 1.478(11)
C1 C2 . 1.530(12)
C2 O1 . 1.398(10)
C2 H2A . 0.9900
C2 H2B . 0.9900
C3 O1 . 1.453(10)
C3 C4 . 1.490(13)
C3 H3A . 0.9900
C3 H3B . 0.9900
C4 C5 . 1.383(13)
C4 C6 . 1.404(12)
C5 C6 3_666 1.363(13)
C5 C7 . 1.495(12)
C6 C5 3_666 1.363(13)
C6 H6 . 0.9500
C7 O2 . 1.414(10)
C7 H7A . 0.9900
C7 H7B . 0.9900
C8 O2 . 1.422(9)
C8 C9 . 1.497(11)
C8 H8A . 0.9900
C8 H8B . 0.9900
C9 N52 . 1.448(11)
C9 N62 . 1.459(10)
C9 N42 . 1.459(11)
C11 C12 . 1.326(13)
C11 N12 . 1.369(11)
C11 H11 . 0.9500
C12 C13 . 1.432(13)
C12 H12 . 0.9500
C13 N11 . 1.332(12)
C13 H13 . 0.9500
C21 C22 . 1.346(14)
C21 N22 . 1.363(12)
C21 H21 . 0.9500
C22 C23 . 1.382(15)
C22 H22 . 0.9500
C23 N21 . 1.320(12)
C23 H23 . 0.9500
C31 N32 . 1.356(11)
C31 C32 . 1.360(12)
C31 H31 . 0.9500
C32 C33 . 1.380(13)
C32 H32 . 0.9500
C33 N31 . 1.310(11)
C33 H33 . 0.9500
C41 N42 . 1.349(10)
C41 C42 . 1.354(13)
C41 H41 . 0.9500
C42 C43 . 1.394(13)
C42 H42 . 0.9500
C43 N41 . 1.324(11)
C43 H43 . 0.9500
C51 N52 . 1.362(12)
C51 C52 . 1.367(13)
C51 H51 . 0.9500
C52 C53 . 1.379(13)
C52 H52 . 0.9500
C53 N51 . 1.324(11)
C53 H53 . 0.9500
C61 C62 . 1.352(13)
C61 N62 . 1.354(11)
C61 H61 . 0.9500
C62 C63 . 1.368(13)
C62 H62 . 0.9500
C63 N61 . 1.339(11)
C63 H63 . 0.9500
N11 N12 . 1.351(9)
N21 N22 . 1.364(10)
N31 N32 . 1.356(9)
N41 N42 . 1.381(9)
N41 Cd 1_655 2.269(8)
N51 N52 . 1.351(9)
N51 Cd 1_655 2.286(7)
N61 N62 . 1.344(9)
C71 N71 . 1.130(12)
C71 C72 . 1.469(15)
C72 H72A . 0.9800
C72 H72B . 0.9800
C72 H72C . 0.9800
B1 F2 . 1.311(14)
B1 F4 . 1.345(13)
B1 F1 . 1.354(13)
B1 F3 . 1.360(13)
B2 F7 . 1.305(14)
B2 F8 . 1.324(16)
B2 F5 . 1.335(16)
B2 F6 . 1.402(16)
C91A C92A . 1.505(15)
C91A H91A . 0.9800
C91A H91B . 0.9800
C91A H91C . 0.9800
C92A O3A . 1.434(14)
C92A H92A . 0.9900
C92A H92B . 0.9900
O3A C93A . 1.368(14)
C93A C94A . 1.514(14)
C93A H93A . 0.9900
C93A H93B . 0.9900
C94A H94A . 0.9800
C94A H94B . 0.9800
C94A H94C . 0.9800
C91B C92B . 1.519(15)
C91B H91D . 0.9800
C91B H91E . 0.9800
C91B H91F . 0.9800
C92B O3B . 1.432(15)
C92B H92C . 0.9900
C92B H92D . 0.9900
O3B C93B . 1.370(15)
C93B C94B . 1.496(15)
C93B H93C . 0.9900
C93B H93D . 0.9900
C94B H94D . 0.9800
C94B H94E . 0.9800
C94B H94F . 0.9800
N81A C81A . 1.132(10)
C81A C82A . 1.444(10)
C82A H82A . 0.9800
C82A H82B . 0.9800
C82A H82C . 0.9800
N81B C81B . 1.129(9)
C81B C82B . 1.440(9)
C82B H82D . 0.9800
C82B H82E . 0.9800
C82B H82F . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N32 C1 C2 O1 . . -61.1(10)
N22 C1 C2 O1 . . 179.1(7)
N12 C1 C2 O1 . . 60.5(10)
O1 C3 C4 C5 . . -84.0(10)
O1 C3 C4 C6 . . 95.5(10)
C6 C4 C5 C6 . 3_666 2.7(14)
C3 C4 C5 C6 . 3_666 -177.7(8)
C6 C4 C5 C7 . . 179.4(8)
C3 C4 C5 C7 . . -1.1(13)
C5 C4 C6 C5 . 3_666 -2.9(15)
C3 C4 C6 C5 . 3_666 177.6(8)
C6 C5 C7 O2 3_666 . 71.7(11)
C4 C5 C7 O2 . . -104.9(10)
O2 C8 C9 N52 . . 56.8(10)
O2 C8 C9 N62 . . 175.6(7)
O2 C8 C9 N42 . . -66.4(10)
N12 C11 C12 C13 . . -3.4(11)
C11 C12 C13 N11 . . 2.1(12)
N22 C21 C22 C23 . . -2.6(12)
C21 C22 C23 N21 . . 3.9(13)
N32 C31 C32 C33 . . 0.7(12)
C31 C32 C33 N31 . . -0.6(13)
N42 C41 C42 C43 . . 0.6(11)
C41 C42 C43 N41 . . -0.1(11)
N52 C51 C52 C53 . . -2.2(12)
C51 C52 C53 N51 . . 0.4(12)
N62 C61 C62 C63 . . -2.2(10)
C61 C62 C63 N61 . . 0.4(11)
C12 C13 N11 N12 . . 0.1(11)
C12 C13 N11 Cd . . -168.1(7)
C13 N11 N12 C11 . . -2.2(10)
Cd N11 N12 C11 . . 167.3(6)
C13 N11 N12 C1 . . -173.9(8)
Cd N11 N12 C1 . . -4.4(11)
C12 C11 N12 N11 . . 3.6(11)
C12 C11 N12 C1 . . 174.6(9)
N32 C1 N12 N11 . . -58.2(10)
N22 C1 N12 N11 . . 63.9(10)
C2 C1 N12 N11 . . -179.8(8)
N32 C1 N12 C11 . . 131.6(9)
N22 C1 N12 C11 . . -106.3(10)
C2 C1 N12 C11 . . 10.1(12)
C22 C23 N21 N22 . . -3.5(11)
C22 C23 N21 Cd . . 165.0(7)
C22 C21 N22 N21 . . 0.5(10)
C22 C21 N22 C1 . . -176.6(9)
C23 N21 N22 C21 . . 1.9(10)
Cd N21 N22 C21 . . -167.7(6)
C23 N21 N22 C1 . . 179.3(8)
Cd N21 N22 C1 . . 9.7(10)
N32 C1 N22 C21 . . -127.8(9)
N12 C1 N22 C21 . . 110.2(10)
C2 C1 N22 C21 . . -8.2(12)
N32 C1 N22 N21 . . 55.3(10)
N12 C1 N22 N21 . . -66.6(10)
C2 C1 N22 N21 . . 175.0(7)
C32 C33 N31 N32 . . 0.3(12)
C32 C33 N31 Cd . . 167.7(7)
C32 C31 N32 N31 . . -0.5(11)
C32 C31 N32 C1 . . -175.2(9)
C33 N31 N32 C31 . . 0.1(11)
Cd N31 N32 C31 . . -169.0(6)
C33 N31 N32 C1 . . 175.2(9)
Cd N31 N32 C1 . . 6.1(11)
N22 C1 N32 C31 . . 109.1(10)
N12 C1 N32 C31 . . -129.3(9)
C2 C1 N32 C31 . . -8.1(13)
N22 C1 N32 N31 . . -65.0(11)
N12 C1 N32 N31 . . 56.7(11)
C2 C1 N32 N31 . . 177.8(8)
C42 C43 N41 N42 . . -0.5(10)
C42 C43 N41 Cd . 1_655 -157.0(6)
C42 C41 N42 N41 . . -1.0(10)
C42 C41 N42 C9 . . -173.3(8)
C43 N41 N42 C41 . . 0.8(9)
Cd N41 N42 C41 1_655 . 157.6(6)
C43 N41 N42 C9 . . 173.9(8)
Cd N41 N42 C9 1_655 . -29.3(10)
N52 C9 N42 C41 . . -120.2(9)
N62 C9 N42 C41 . . 121.4(9)
C8 C9 N42 C41 . . 4.4(12)
N52 C9 N42 N41 . . 68.3(9)
N62 C9 N42 N41 . . -50.1(10)
C8 C9 N42 N41 . . -167.1(7)
C52 C53 N51 N52 . . 1.6(11)
C52 C53 N51 Cd . 1_655 178.3(6)
C53 N51 N52 C51 . . -3.0(10)
Cd N51 N52 C51 1_655 . -179.7(6)
C53 N51 N52 C9 . . -177.7(8)
Cd N51 N52 C9 1_655 . 5.6(11)
C52 C51 N52 N51 . . 3.3(11)
C52 C51 N52 C9 . . 177.7(8)
N62 C9 N52 N51 . . 63.8(9)
N42 C9 N52 N51 . . -54.5(10)
C8 C9 N52 N51 . . -178.4(7)
N62 C9 N52 C51 . . -110.0(10)
N42 C9 N52 C51 . . 131.7(9)
C8 C9 N52 C51 . . 7.8(13)
C62 C63 N61 N62 . . 1.6(10)
C63 N61 N62 C61 . . -3.0(9)
C63 N61 N62 C9 . . -162.1(7)
C62 C61 N62 N61 . . 3.4(10)
C62 C61 N62 C9 . . 160.8(8)
N52 C9 N62 N61 . . -164.8(7)
N42 C9 N62 N61 . . -45.5(9)
C8 C9 N62 N61 . . 74.0(9)
N52 C9 N62 C61 . . 39.3(11)
N42 C9 N62 C61 . . 158.5(8)
C8 C9 N62 C61 . . -81.9(10)
C1 C2 O1 C3 . . 177.9(7)
C4 C3 O1 C2 . . -177.3(8)
C5 C7 O2 C8 . . 177.0(8)
C9 C8 O2 C7 . . 179.0(8)
C91A C92A O3A C93A . . -102(3)
C92A O3A C93A C94A . . -179(2)
C91B C92B O3B C93B . . 158(4)
C92B O3B C93B C94B . . 172(4)
