#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:22:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179324 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322115.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_4322115
loop_
_publ_author_name
'Daniel L. Reger'
'James E. Collins'
'Arnold L. Rheingold'
'Louise M. Liable-Sands'
_publ_contact_author
;
     Dr. D. L. Reger
     Department of Chemistry and Biochemistry
     University of South Carolina
     Columbia, S.C. 29208
     USA
;
_publ_contact_author_email       reger@mail.psc.sc.edu
_publ_contact_author_fax         '+803 777 9521'
_publ_contact_author_phone       '+803 777 2587'
_publ_section_title
;
 Solid State Structure of
 {[HC(3,5-Me2pz)3][HB(3,5-Me2pz)3]Cd}{B[3,5-(CF3)2C6H3]4}: Comparison of
 the Bonding of Tris(pyrazolyl)methane and Tris(pyrazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3235
_journal_page_last               3237
_journal_paper_doi               10.1021/ic981453w
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C63 H56 B2 Cd F24 N12'
_chemical_formula_weight         1571.22
_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                108.50(2)
_cell_angle_beta                 96.53(5)
_cell_angle_gamma                103.23(4)
_cell_formula_units_Z            2
_cell_length_a                   10.311(6)
_cell_length_b                   19.045(5)
_cell_length_c                   19.611(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    244(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      3.97
_cell_volume                     3482(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_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      244(2)
_diffrn_measurement_method       'omega/phi 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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14173
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        8.83
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.251
_refine_ls_goodness_of_fit_obs   1.557
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         11983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_restrained_S_obs      1.557
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_obs          0.0601
_refine_ls_shift/esd_max         0.237
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1345
_refine_ls_wR_factor_obs         0.1273
_reflns_number_observed          7409
_reflns_number_total             11987
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981453w.cif
_cod_data_source_block           dlr28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^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^)+(0.0300P)^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        3482.0(25)
_cod_database_code               4322115
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
Cd Cd 0.64482(4) 0.72091(2) 0.66564(2) 0.04071(13) Uani 1 d . .
N1 N 0.7023(4) 0.7335(2) 0.7894(2) 0.0461(11) Uani 1 d . .
N2 N 0.8380(4) 0.7495(2) 0.8190(2) 0.0402(10) Uani 1 d . .
N3 N 0.8669(4) 0.8089(2) 0.7024(2) 0.0473(11) Uani 1 d . .
N4 N 0.9671(4) 0.7891(2) 0.7376(2) 0.0413(10) Uani 1 d . .
N5 N 0.7835(4) 0.6347(2) 0.6624(2) 0.0421(10) Uani 1 d . .
N6 N 0.8901(4) 0.6556(2) 0.7208(2) 0.0376(10) Uani 1 d . .
N7 N 0.4312(4) 0.6363(2) 0.6323(2) 0.0390(10) Uani 1 d . .
N8 N 0.3369(4) 0.6554(2) 0.5923(2) 0.0368(10) Uani 1 d . .
N9 N 0.6111(4) 0.7049(3) 0.5448(2) 0.0467(11) Uani 1 d . .
N10 N 0.4851(4) 0.7037(2) 0.5124(2) 0.0410(10) Uani 1 d . .
N11 N 0.5273(4) 0.8125(2) 0.6797(3) 0.0513(12) Uani 1 d . .
N12 N 0.4310(4) 0.7988(2) 0.6197(3) 0.0465(11) Uani 1 d . .
C1 C 0.8601(5) 0.7737(3) 0.8930(3) 0.0468(13) Uani 1 d . .
C2 C 0.7385(6) 0.7743(3) 0.9117(3) 0.061(2) Uani 1 d . .
H2A H 0.7215(6) 0.7887(3) 0.9596(3) 0.073 Uiso 1 calc R .
C3 C 0.6432(5) 0.7495(3) 0.8470(3) 0.0525(14) Uani 1 d . .
C4 C 1.0003(6) 0.7968(3) 0.9392(3) 0.066(2) Uani 1 d . .
H4A H 1.0653(6) 0.7889(3) 0.9075(3) 0.099 Uiso 1 calc R .
H4B H 1.0018(6) 0.7656(3) 0.9697(3) 0.099 Uiso 1 calc R .
H4C H 1.0241(6) 0.8508(3) 0.9701(3) 0.099 Uiso 1 calc R .
C5 C 0.4931(5) 0.7396(4) 0.8349(3) 0.075(2) Uani 1 d . .
H5A H 0.4558(5) 0.7213(4) 0.7827(3) 0.112 Uiso 1 calc R .
H5B H 0.4761(5) 0.7888(4) 0.8587(3) 0.112 Uiso 1 calc R .
H5C H 0.4502(5) 0.7025(4) 0.8556(3) 0.112 Uiso 1 calc R .
C6 C 1.0933(5) 0.8264(3) 0.7330(3) 0.056(2) Uani 1 d . .
C7 C 1.0721(5) 0.8715(3) 0.6943(3) 0.065(2) Uani 1 d . .
H7A H 1.1396(5) 0.9047(3) 0.6816(3) 0.077 Uiso 1 calc R .
C8 C 0.9324(5) 0.8601(3) 0.6764(3) 0.058(2) Uani 1 d . .
C9 C 1.2190(5) 0.8139(4) 0.7660(4) 0.081(2) Uani 1 d . .
H9A H 1.1952(5) 0.7768(4) 0.7901(4) 0.121 Uiso 1 calc R .
H9B H 1.2768(5) 0.8623(4) 0.8016(4) 0.121 Uiso 1 calc R .
H9C H 1.2673(5) 0.7942(4) 0.7277(4) 0.121 Uiso 1 calc R .
C10 C 0.8563(6) 0.8966(4) 0.6364(4) 0.090(2) Uani 1 d . .
H10A H 0.7596(6) 0.8761(4) 0.6330(4) 0.134 Uiso 1 calc R .
H10B H 0.8757(6) 0.8857(4) 0.5875(4) 0.134 Uiso 1 calc R .
H10C H 0.8835(6) 0.9519(4) 0.6624(4) 0.134 Uiso 1 calc R .
C11 C 0.9358(5) 0.5951(3) 0.7228(3) 0.0462(13) Uani 1 d . .
C12 C 0.8588(5) 0.5333(3) 0.6642(3) 0.0520(14) Uani 1 d . .
H12A H 0.8664(5) 0.4827(3) 0.6507(3) 0.062 Uiso 1 calc R .
C13 C 0.7658(5) 0.5593(3) 0.6275(3) 0.0445(13) Uani 1 d . .
C14 C 1.0487(5) 0.6018(3) 0.7815(3) 0.064(2) Uani 1 d . .
H14A H 1.0818(5) 0.6548(3) 0.8153(3) 0.095 Uiso 1 calc R .
H14B H 1.1221(5) 0.5866(3) 0.7594(3) 0.095 Uiso 1 calc R .
H14C H 1.0154(5) 0.5684(3) 0.8079(3) 0.095 Uiso 1 calc R .
C15 C 0.6591(5) 0.5165(3) 0.5596(3) 0.061(2) Uani 1 d . .
H15A H 0.6118(5) 0.5514(3) 0.5487(3) 0.092 Uiso 1 calc R .
H15B H 0.5947(5) 0.4749(3) 0.5669(3) 0.092 Uiso 1 calc R .
H15C H 0.7011(5) 0.4953(3) 0.5190(3) 0.092 Uiso 1 calc R .
C16 C 0.2125(5) 0.6113(3) 0.5884(3) 0.0459(13) Uani 1 d . .
C17 C 0.2260(5) 0.5619(3) 0.6253(3) 0.0520(14) Uani 1 d . .
H17A H 0.1558(5) 0.5244(3) 0.6313(3) 0.062 Uiso 1 calc R .
C18 C 0.3636(5) 0.5786(3) 0.6515(3) 0.0438(13) Uani 1 d . .
C19 C 0.0863(5) 0.6170(4) 0.5479(4) 0.080(2) Uani 1 d . .
H19A H 0.1095(5) 0.6574(4) 0.5277(4) 0.120 Uiso 1 calc R .
H19B H 0.0253(5) 0.6289(4) 0.5813(4) 0.120 Uiso 1 calc R .
H19C H 0.0420(5) 0.5682(4) 0.5084(4) 0.120 Uiso 1 calc R .
C20 C 0.4369(5) 0.5442(3) 0.6957(3) 0.063(2) Uani 1 d . .
H20A H 0.5339(5) 0.5687(3) 0.7053(3) 0.094 Uiso 1 calc R .
H20B H 0.4185(5) 0.4894(3) 0.6688(3) 0.094 Uiso 1 calc R .
H20C H 0.4064(5) 0.5519(3) 0.7418(3) 0.094 Uiso 1 calc R .
C21 C 0.4804(5) 0.6929(3) 0.4413(3) 0.0485(14) Uani 1 d . .
C22 C 0.6045(6) 0.6859(3) 0.4260(3) 0.058(2) Uani 1 d . .
H22A H 0.6307(6) 0.6774(3) 0.3804(3) 0.070 Uiso 1 calc R .
C23 C 0.6829(5) 0.6941(3) 0.4916(3) 0.055(2) Uani 1 d . .
C24 C 0.3583(5) 0.6897(4) 0.3900(3) 0.070(2) Uani 1 d . .
H24A H 0.2854(5) 0.6964(4) 0.4164(3) 0.105 Uiso 1 calc R .
H24B H 0.3289(5) 0.6401(4) 0.3502(3) 0.105 Uiso 1 calc R .
H24C H 0.3813(5) 0.7305(4) 0.3701(3) 0.105 Uiso 1 calc R .
C25 C 0.8285(6) 0.6924(4) 0.5078(3) 0.090(2) Uani 1 d . .
H25A H 0.8546(6) 0.6999(4) 0.5593(3) 0.135 Uiso 1 calc R .
H25B H 0.8874(6) 0.7333(4) 0.4968(3) 0.135 Uiso 1 calc R .
H25C H 0.8372(6) 0.6429(4) 0.4778(3) 0.135 Uiso 1 calc R .
C26 C 0.4012(7) 0.8651(4) 0.6226(4) 0.066(2) Uani 1 d . .
C27 C 0.4767(7) 0.9206(4) 0.6855(4) 0.074(2) Uani 1 d . .
H27A H 0.4754(7) 0.9724(4) 0.7027(4) 0.089 Uiso 1 calc R .
C28 C 0.5565(6) 0.8874(3) 0.7201(4) 0.064(2) Uani 1 d . .
C29 C 0.3018(8) 0.8688(4) 0.5624(4) 0.105(3) Uani 1 d . .
H29A H 0.2650(8) 0.8179(4) 0.5248(4) 0.157 Uiso 1 calc R .
H29B H 0.3478(8) 0.9045(4) 0.5410(4) 0.157 Uiso 1 calc R .
H29C H 0.2283(8) 0.8864(4) 0.5825(4) 0.157 Uiso 1 calc R .
C30 C 0.6539(6) 0.9221(4) 0.7924(4) 0.099(2) Uani 1 d . .
H30A H 0.6940(6) 0.8835(4) 0.8010(4) 0.149 Uiso 1 calc R .
H30B H 0.6058(6) 0.9402(4) 0.8312(4) 0.149 Uiso 1 calc R .
H30C H 0.7251(6) 0.9652(4) 0.7921(4) 0.149 Uiso 1 calc R .
C31 C 0.9338(4) 0.7338(3) 0.7726(3) 0.0384(12) Uani 1 d . .
H31A H 1.0189(4) 0.7387(3) 0.8050(3) 0.046 Uiso 1 calc R .
B1 B 0.3777(5) 0.7190(4) 0.5586(3) 0.043(2) Uani 1 d . .
H10D H 0.2958(5) 0.7183(4) 0.5263(3) 0.051 Uiso 1 calc R .
B2 B 0.6325(5) 0.7534(3) 1.1663(3) 0.0387(14) Uani 1 d . .
F1 F 0.8338(4) 0.6013(3) 1.3140(3) 0.143(2) Uani 1 d . .
F2 F 1.0324(5) 0.6097(3) 1.2996(2) 0.125(2) Uani 1 d . .
F3 F 0.9835(5) 0.7021(3) 1.3642(2) 0.125(2) Uani 1 d . .
F4 F 1.1021(11) 0.6256(6) 1.0674(5) 0.342(7) Uani 1 d . .
F5 F 0.9780(5) 0.6596(3) 1.0069(3) 0.130(2) Uani 1 d . .
F6 F 1.1323(6) 0.7364(5) 1.0817(3) 0.231(4) Uani 1 d . .
F7 F 0.2564(6) 0.4383(3) 1.1287(3) 0.159(2) Uani 1 d . .
F8 F 0.1781(5) 0.5254(4) 1.1769(4) 0.198(3) Uani 1 d . .
F9 F 0.3586(5) 0.5214(3) 1.2224(3) 0.150(2) Uani 1 d . .
F10 F 0.3196(7) 0.4755(3) 0.8929(2) 0.167(2) Uani 1 d . .
F11 F 0.4361(6) 0.5726(3) 0.8949(2) 0.161(2) Uani 1 d . .
F12 F 0.2454(7) 0.5670(5) 0.9027(2) 0.266(5) Uani 1 d . .
F13 F 0.2756(17) 0.9014(18) 1.2784(20) 0.126(10) Uani 0.50 d P .
F13' F 0.2266(25) 0.8526(20) 1.2519(14) 0.151(11) Uani 0.50 d P .
F14 F 0.2943(15) 0.8999(17) 1.3842(9) 0.127(6) Uani 0.50 d P .
F14' F 0.2997(17) 0.9345(9) 1.3505(20) 0.138(8) Uani 0.50 d P .
F15 F 0.2281(24) 0.8216(19) 1.3450(24) 0.181(14) Uani 0.50 d P .
F15' F 0.2200(14) 0.7993(9) 1.2955(13) 0.095(6) Uani 0.50 d P .
F16 F 0.8824(5) 0.9863(3) 1.4248(3) 0.147(2) Uani 1 d . .
F17 F 0.7577(5) 0.9666(3) 1.4955(2) 0.159(2) Uani 1 d . .
F18 F 0.8603(5) 0.8871(3) 1.4502(2) 0.131(2) Uani 1 d . .
F19 F 0.3533(7) 0.9279(5) 1.0538(3) 0.243(5) Uani 1 d . .
F20 F 0.3233(4) 0.8179(3) 0.9782(3) 0.129(2) Uani 1 d . .
F21 F 0.4282(5) 0.9071(3) 0.9586(3) 0.137(2) Uani 1 d . .
F22 F 0.9089(5) 1.0480(2) 1.1116(3) 0.148(2) Uani 1 d . .
F23 F 0.9982(5) 0.9906(3) 1.1637(4) 0.178(3) Uani 1 d . .
F24 F 0.9665(6) 0.9553(3) 1.0525(4) 0.206(4) Uani 1 d . .
C41 C 0.8015(4) 0.6990(3) 1.2326(3) 0.0388(12) Uani 1 d . .
H41A H 0.7484(4) 0.7035(3) 1.2689(3) 0.047 Uiso 1 calc R .
C42 C 0.9088(5) 0.6679(3) 1.2390(3) 0.0408(12) Uani 1 d . .
C43 C 0.9882(5) 0.6602(3) 1.1871(3) 0.0507(14) Uani 1 d . .
H43A H 1.0622(5) 0.6397(3) 1.1913(3) 0.061 Uiso 1 calc R .
C44 C 0.9579(5) 0.6830(3) 1.1284(3) 0.0491(14) Uani 1 d . .
C45 C 0.8491(5) 0.7142(3) 1.1235(3) 0.0460(13) Uani 1 d . .
H45A H 0.8300(5) 0.7292(3) 1.0830(3) 0.055 Uiso 1 calc R .
C46 C 0.7678(4) 0.7242(3) 1.1752(3) 0.0371(12) Uani 1 d . .
C47 C 0.9371(6) 0.6444(4) 1.3016(4) 0.062(2) Uani 1 d . .
C48 C 1.0388(7) 0.6718(6) 1.0696(5) 0.096(3) Uani 1 d . .
C51 C 0.4448(5) 0.6277(3) 1.1563(3) 0.0410(12) Uani 1 d . .
H51A H 0.4641(5) 0.6455(3) 1.2079(3) 0.049 Uiso 1 calc R .
C52 C 0.3525(5) 0.5570(3) 1.1186(3) 0.0440(13) Uani 1 d . .
C53 C 0.3177(5) 0.5301(3) 1.0436(3) 0.0475(13) Uani 1 d . .
H53A H 0.2527(5) 0.4824(3) 1.0180(3) 0.057 Uiso 1 calc R .
C54 C 0.3792(5) 0.5739(3) 1.0063(3) 0.0447(13) Uani 1 d . .
C55 C 0.4751(4) 0.6438(3) 1.0442(3) 0.0388(12) Uani 1 d . .
H55A H 0.5178(4) 0.6722(3) 1.0175(3) 0.047 Uiso 1 calc R .
C56 C 0.5110(4) 0.6740(3) 1.1209(3) 0.0349(11) Uani 1 d . .
C57 C 0.2843(7) 0.5119(4) 1.1600(4) 0.065(2) Uani 1 d . .
C58 C 0.3399(8) 0.5486(4) 0.9271(4) 0.075(2) Uani 1 d . .
C61 C 0.4709(5) 0.8094(3) 1.2516(3) 0.0492(14) Uani 1 d . .
H61A H 0.3978(5) 0.7818(3) 1.2115(3) 0.059 Uiso 1 calc R .
C62 C 0.4464(6) 0.8570(3) 1.3158(3) 0.0538(14) Uani 1 d . .
C63 C 0.5480(7) 0.8958(3) 1.3760(3) 0.059(2) Uani 1 d . .
H63A H 0.5305(7) 0.9269(3) 1.4198(3) 0.071 Uiso 1 calc R .
C64 C 0.6765(6) 0.8888(3) 1.3715(3) 0.058(2) Uani 1 d . .
C65 C 0.7021(5) 0.8439(3) 1.3069(3) 0.0456(13) Uani 1 d . .
H65A H 0.7919(5) 0.8420(3) 1.3050(3) 0.055 Uiso 1 calc R .
C66 C 0.6009(5) 0.8011(3) 1.2443(3) 0.0400(12) Uani 1 d . .
C67 C 0.3074(7) 0.8643(5) 1.3174(5) 0.074(2) Uani 1 d . .
C68 C 0.7913(8) 0.9330(5) 1.4363(4) 0.086(2) Uani 1 d . .
C71 C 0.5306(5) 0.8232(3) 1.0852(3) 0.0482(13) Uani 1 d . .
H71A H 0.4451(5) 0.7892(3) 1.0801(3) 0.058 Uiso 1 calc R .
C72 C 0.5391(6) 0.8804(3) 1.0543(3) 0.057(2) Uani 1 d . .
C73 C 0.6611(7) 0.9311(3) 1.0612(3) 0.063(2) Uani 1 d . .
H73A H 0.6665(7) 0.9693(3) 1.0400(3) 0.076 Uiso 1 calc R .
C74 C 0.7757(6) 0.9255(3) 1.0994(3) 0.0518(14) Uani 1 d . .
C75 C 0.7683(5) 0.8687(3) 1.1302(3) 0.0445(13) Uani 1 d . .
H75A H 0.8485(5) 0.8664(3) 1.1563(3) 0.053 Uiso 1 calc R .
C76 C 0.6464(5) 0.8151(3) 1.1237(3) 0.0404(12) Uani 1 d . .
C77 C 0.4107(9) 0.8868(5) 1.0171(5) 0.094(2) Uani 1 d . .
C78 C 0.9092(8) 0.9788(4) 1.1046(5) 0.082(2) Uani 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'
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
N9 Cd N7 83.1(2) . . ?
N9 Cd N11 86.6(2) . . ?
N7 Cd N11 83.58(14) . . ?
N9 Cd N1 173.61(13) . . ?
N7 Cd N1 100.62(15) . . ?
N11 Cd N1 99.0(2) . . ?
N9 Cd N3 98.0(2) . . ?
N7 Cd N3 178.98(15) . . ?
N11 Cd N3 96.50(15) . . ?
N1 Cd N3 78.37(15) . . ?
N9 Cd N5 97.79(14) . . ?
N7 Cd N5 100.94(14) . . ?
N11 Cd N5 174.0(2) . . ?
N1 Cd N5 76.45(14) . . ?
N3 Cd N5 78.92(14) . . ?
C3 N1 N2 104.7(4) . . ?
C3 N1 Cd 135.2(3) . . ?
N2 N1 Cd 117.4(3) . . ?
C1 N2 N1 111.1(4) . . ?
C1 N2 C31 127.9(4) . . ?
N1 N2 C31 120.8(4) . . ?
C8 N3 N4 104.8(4) . . ?
C8 N3 Cd 133.3(4) . . ?
N4 N3 Cd 117.2(3) . . ?
C6 N4 N3 112.1(4) . . ?
C6 N4 C31 127.3(4) . . ?
N3 N4 C31 120.6(4) . . ?
C13 N5 N6 104.5(4) . . ?
C13 N5 Cd 134.8(3) . . ?
N6 N5 Cd 118.0(3) . . ?
C11 N6 N5 112.0(4) . . ?
C11 N6 C31 128.4(4) . . ?
N5 N6 C31 119.5(4) . . ?
C18 N7 N8 107.1(4) . . ?
C18 N7 Cd 137.1(3) . . ?
N8 N7 Cd 114.5(3) . . ?
C16 N8 N7 109.1(4) . . ?
C16 N8 B1 128.8(4) . . ?
N7 N8 B1 122.1(4) . . ?
C23 N9 N10 105.8(4) . . ?
C23 N9 Cd 137.0(3) . . ?
N10 N9 Cd 117.2(3) . . ?
C21 N10 N9 110.2(4) . . ?
C21 N10 B1 129.5(4) . . ?
N9 N10 B1 120.2(4) . . ?
C28 N11 N12 107.0(5) . . ?
C28 N11 Cd 134.3(4) . . ?
N12 N11 Cd 114.2(3) . . ?
C26 N12 N11 109.6(5) . . ?
C26 N12 B1 128.6(5) . . ?
N11 N12 B1 121.7(4) . . ?
C2 C1 N2 106.7(5) . . ?
C2 C1 C4 131.4(5) . . ?
N2 C1 C4 121.9(5) . . ?
C1 C2 C3 107.0(5) . . ?
N1 C3 C2 110.5(5) . . ?
N1 C3 C5 119.3(5) . . ?
C2 C3 C5 130.1(5) . . ?
C7 C6 N4 105.2(4) . . ?
C7 C6 C9 132.4(5) . . ?
N4 C6 C9 122.4(5) . . ?
C6 C7 C8 107.9(5) . . ?
N3 C8 C7 110.0(5) . . ?
N3 C8 C10 120.3(5) . . ?
C7 C8 C10 129.7(5) . . ?
N6 C11 C12 106.3(4) . . ?
N6 C11 C14 122.8(5) . . ?
C12 C11 C14 130.9(5) . . ?
C11 C12 C13 107.1(5) . . ?
N5 C13 C12 110.2(5) . . ?
N5 C13 C15 119.8(4) . . ?
C12 C13 C15 130.0(5) . . ?
N8 C16 C17 108.4(4) . . ?
N8 C16 C19 122.9(5) . . ?
C17 C16 C19 128.7(5) . . ?
C16 C17 C18 105.9(5) . . ?
N7 C18 C17 109.4(4) . . ?
N7 C18 C20 120.9(4) . . ?
C17 C18 C20 129.7(5) . . ?
N10 C21 C22 107.9(4) . . ?
N10 C21 C24 124.0(5) . . ?
C22 C21 C24 128.1(5) . . ?
C21 C22 C23 105.8(5) . . ?
N9 C23 C22 110.3(5) . . ?
N9 C23 C25 120.5(5) . . ?
C22 C23 C25 129.3(5) . . ?
C27 C26 N12 107.2(6) . . ?
C27 C26 C29 130.9(6) . . ?
N12 C26 C29 121.9(7) . . ?
C26 C27 C28 107.7(6) . . ?
N11 C28 C27 108.5(6) . . ?
N11 C28 C30 121.6(6) . . ?
C27 C28 C30 129.8(6) . . ?
N4 C31 N2 112.5(4) . . ?
N4 C31 N6 112.2(4) . . ?
N2 C31 N6 111.8(4) . . ?
N10 B1 N12 110.3(4) . . ?
N10 B1 N8 110.8(4) . . ?
N12 B1 N8 110.1(4) . . ?
C66 B2 C46 113.2(4) . . ?
C66 B2 C76 102.7(4) . . ?
C46 B2 C76 113.0(4) . . ?
C66 B2 C56 112.2(4) . . ?
C46 B2 C56 104.0(4) . . ?
C76 B2 C56 111.9(4) . . ?
F13' F13 C67 77.1(27) . . ?
F13' F13 F14' 126.4(40) . . ?
C67 F13 F14' 61.2(15) . . ?
F13 F13' C67 63.3(26) . . ?
F13 F13' F15' 112.9(37) . . ?
C67 F13' F15' 51.5(12) . . ?
F14' F14 C67 66.1(14) . . ?
F14' F14 F15 113.0(24) . . ?
C67 F14 F15 57.3(11) . . ?
F14 F14' C67 65.8(13) . . ?
F14 F14' F13 120.0(21) . . ?
C67 F14' F13 57.1(12) . . ?
F15' F15 C67 66.8(19) . . ?
F15' F15 F14 123.0(29) . . ?
C67 F15 F14 57.7(11) . . ?
F15 F15' C67 71.6(21) . . ?
F15 F15' F13' 116.5(27) . . ?
C67 F15' F13' 58.3(11) . . ?
C42 C41 C46 123.5(4) . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 C47 120.8(5) . . ?
C41 C42 C47 119.3(5) . . ?
C42 C43 C44 119.0(4) . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 C48 119.9(5) . . ?
C45 C44 C48 120.3(5) . . ?
C46 C45 C44 123.2(5) . . ?
C45 C46 C41 114.7(4) . . ?
C45 C46 B2 123.5(4) . . ?
C41 C46 B2 121.4(4) . . ?
F1 C47 F2 106.7(5) . . ?
F1 C47 F3 103.2(6) . . ?
F2 C47 F3 101.6(5) . . ?
F1 C47 C42 115.2(5) . . ?
F2 C47 C42 114.8(5) . . ?
F3 C47 C42 113.9(5) . . ?
F4 C48 F5 109.6(10) . . ?
F4 C48 F6 104.0(8) . . ?
F5 C48 F6 100.7(7) . . ?
F4 C48 C44 114.7(6) . . ?
F5 C48 C44 116.5(6) . . ?
F6 C48 C44 109.5(8) . . ?
C52 C51 C56 122.5(5) . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 C57 119.9(5) . . ?
C51 C52 C57 119.4(5) . . ?
C52 C53 C54 119.1(5) . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 C58 120.3(5) . . ?
C55 C54 C58 119.5(5) . . ?
C54 C55 C56 122.4(5) . . ?
C51 C56 C55 115.2(4) . . ?
C51 C56 B2 121.6(4) . . ?
C55 C56 B2 122.9(4) . . ?
F8 C57 F7 106.5(6) . . ?
F8 C57 F9 103.7(7) . . ?
F7 C57 F9 100.1(6) . . ?
F8 C57 C52 115.7(5) . . ?
F7 C57 C52 114.8(6) . . ?
F9 C57 C52 114.3(5) . . ?
F12 C58 F10 107.8(7) . . ?
F12 C58 F11 103.1(7) . . ?
F10 C58 F11 96.9(6) . . ?
F12 C58 C54 117.2(6) . . ?
F10 C58 C54 114.9(6) . . ?
F11 C58 C54 114.5(6) . . ?
C62 C61 C66 122.3(5) . . ?
C63 C62 C61 120.8(5) . . ?
C63 C62 C67 120.7(6) . . ?
C61 C62 C67 118.5(6) . . ?
C62 C63 C64 118.8(5) . . ?
C63 C64 C65 120.5(5) . . ?
C63 C64 C68 119.9(6) . . ?
C65 C64 C68 119.6(6) . . ?
C64 C65 C66 123.0(5) . . ?
C65 C66 C61 114.5(5) . . ?
C65 C66 B2 123.0(4) . . ?
C61 C66 B2 122.1(4) . . ?
F13 C67 F15' 108.2(15) . . ?
F13 C67 F15 128.4(15) . . ?
F15' C67 F15 41.6(16) . . ?
F13 C67 F14' 61.7(13) . . ?
F15' C67 F14' 132.0(10) . . ?
F15 C67 F14' 104.7(13) . . ?
F13 C67 F14 107.6(15) . . ?
F15' C67 F14 105.6(13) . . ?
F15 C67 F14 65.0(13) . . ?
F14' C67 F14 48.1(9) . . ?
F13 C67 F13' 39.6(11) . . ?
F15' C67 F13' 70.2(15) . . ?
F15 C67 F13' 102.7(17) . . ?
F14' C67 F13' 95.5(15) . . ?
F14 C67 F13' 128.8(13) . . ?
F13 C67 C62 111.8(11) . . ?
F15' C67 C62 111.9(9) . . ?
F15 C67 C62 118.3(11) . . ?
F14' C67 C62 115.2(10) . . ?
F14 C67 C62 111.4(10) . . ?
F13' C67 C62 117.3(11) . . ?
F17 C68 F16 105.9(7) . . ?
F17 C68 F18 106.8(7) . . ?
F16 C68 F18 104.0(7) . . ?
F17 C68 C64 115.8(7) . . ?
F16 C68 C64 113.0(6) . . ?
F18 C68 C64 110.5(6) . . ?
C72 C71 C76 121.7(5) . . ?
C73 C72 C71 120.8(5) . . ?
C73 C72 C77 121.0(6) . . ?
C71 C72 C77 118.2(6) . . ?
C72 C73 C74 118.9(5) . . ?
C73 C74 C75 120.7(5) . . ?
C73 C74 C78 119.0(6) . . ?
C75 C74 C78 120.2(6) . . ?
C74 C75 C76 122.3(5) . . ?
C75 C76 C71 115.6(4) . . ?
C75 C76 B2 123.1(4) . . ?
C71 C76 B2 120.9(4) . . ?
F19 C77 F20 110.0(9) . . ?
F19 C77 F21 108.4(7) . . ?
F20 C77 F21 94.8(7) . . ?
F19 C77 C72 117.4(8) . . ?
F20 C77 C72 112.2(6) . . ?
F21 C77 C72 111.6(7) . . ?
F24 C78 F22 107.2(7) . . ?
F24 C78 F23 104.5(8) . . ?
F22 C78 F23 101.4(7) . . ?
F24 C78 C74 114.0(7) . . ?
F22 C78 C74 115.8(7) . . ?
F23 C78 C74 112.7(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
Cd N9 2.267(4) . ?
Cd N7 2.292(4) . ?
Cd N11 2.308(4) . ?
Cd N1 2.353(4) . ?
Cd N3 2.382(4) . ?
Cd N5 2.403(4) . ?
N1 C3 1.328(6) . ?
N1 N2 1.376(5) . ?
N2 C1 1.351(6) . ?
N2 C31 1.436(5) . ?
N3 C8 1.327(6) . ?
N3 N4 1.366(5) . ?
N4 C6 1.360(6) . ?
N4 C31 1.429(6) . ?
N5 C13 1.338(6) . ?
N5 N6 1.379(5) . ?
N6 C11 1.351(6) . ?
N6 C31 1.443(6) . ?
N7 C18 1.343(6) . ?
N7 N8 1.366(5) . ?
N8 C16 1.342(6) . ?
N8 B1 1.556(6) . ?
N9 C23 1.337(6) . ?
N9 N10 1.371(5) . ?
N10 C21 1.337(6) . ?
N10 B1 1.530(6) . ?
N11 C28 1.337(7) . ?
N11 N12 1.363(6) . ?
N12 C26 1.352(6) . ?
N12 B1 1.536(7) . ?
C1 C2 1.347(7) . ?
C1 C4 1.503(7) . ?
C2 C3 1.388(7) . ?
C3 C5 1.497(7) . ?
C6 C7 1.350(7) . ?
C6 C9 1.485(7) . ?
C7 C8 1.392(7) . ?
C8 C10 1.473(7) . ?
C11 C12 1.357(7) . ?
C11 C14 1.494(7) . ?
C12 C13 1.403(6) . ?
C13 C15 1.489(7) . ?
C16 C17 1.377(7) . ?
C16 C19 1.489(6) . ?
C17 C18 1.379(6) . ?
C18 C20 1.480(6) . ?
C21 C22 1.372(7) . ?
C21 C24 1.496(7) . ?
C22 C23 1.382(7) . ?
C23 C25 1.510(7) . ?
C26 C27 1.350(9) . ?
C26 C29 1.504(9) . ?
C27 C28 1.384(8) . ?
C28 C30 1.496(9) . ?
B2 C66 1.625(7) . ?
B2 C46 1.627(6) . ?
B2 C76 1.635(7) . ?
B2 C56 1.636(7) . ?
F1 C47 1.286(7) . ?
F2 C47 1.302(6) . ?
F3 C47 1.308(7) . ?
F4 C48 1.203(8) . ?
F5 C48 1.241(8) . ?
F6 C48 1.311(10) . ?
F7 C57 1.286(7) . ?
F8 C57 1.238(7) . ?
F9 C57 1.304(7) . ?
F10 C58 1.295(7) . ?
F11 C58 1.306(7) . ?
F12 C58 1.207(8) . ?
F13 F13' 0.90(2) . ?
F13 C67 1.26(2) . ?
F13 F14' 1.32(3) . ?
F13' C67 1.37(2) . ?
F13' F15' 1.52(3) . ?
F14 F14' 1.07(2) . ?
F14 C67 1.31(2) . ?
F14 F15 1.40(3) . ?
F14' C67 1.31(2) . ?
F15 F15' 0.91(3) . ?
F15 C67 1.30(2) . ?
F15' C67 1.26(2) . ?
F16 C68 1.312(8) . ?
F17 C68 1.263(8) . ?
F18 C68 1.318(7) . ?
F19 C77 1.197(9) . ?
F20 C77 1.335(9) . ?
F21 C77 1.338(8) . ?
F22 C78 1.280(8) . ?
F23 C78 1.318(8) . ?
F24 C78 1.250(8) . ?
C41 C42 1.381(6) . ?
C41 C46 1.396(6) . ?
C42 C43 1.371(7) . ?
C42 C47 1.454(7) . ?
C43 C44 1.381(7) . ?
C44 C45 1.392(6) . ?
C44 C48 1.488(8) . ?
C45 C46 1.382(6) . ?
C51 C52 1.374(7) . ?
C51 C56 1.396(6) . ?
C52 C53 1.368(7) . ?
C52 C57 1.479(7) . ?
C53 C54 1.373(7) . ?
C54 C55 1.380(7) . ?
C54 C58 1.450(8) . ?
C55 C56 1.399(6) . ?
C61 C62 1.386(7) . ?
C61 C66 1.403(6) . ?
C62 C63 1.360(8) . ?
C62 C67 1.474(8) . ?
C63 C64 1.371(8) . ?
C64 C65 1.378(7) . ?
C64 C68 1.499(9) . ?
C65 C66 1.394(7) . ?
C71 C72 1.395(7) . ?
C71 C76 1.404(6) . ?
C72 C73 1.362(8) . ?
C72 C77 1.488(9) . ?
C73 C74 1.370(7) . ?
C74 C75 1.389(7) . ?
C74 C78 1.483(8) . ?
C75 C76 1.390(6) . ?
