#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321267.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_4321267
loop_
_publ_author_name
'H. V. Rasika Dias'
'Sharon A. Polach'
'Sor-Koon Goh'
'Edet F. Archibong'
'Dennis S. Marynick'
_publ_section_title
;
 Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses,
 Structures, and Theoretical Investigation of
 [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where
 Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3894
_journal_page_last               3901
_journal_paper_doi               10.1021/ic0004232
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28.5 H23 B Cu F18 N9'
_chemical_formula_weight         907.91
_chemical_name_common            '[HB(3,5-(CF3)2Pz)3]CuN3Ad/0.5(C7H8)'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.621(10)
_cell_angle_beta                 108.817(11)
_cell_angle_gamma                90.081(9)
_cell_formula_units_Z            2
_cell_length_a                   10.4911(12)
_cell_length_b                   11.4778(12)
_cell_length_c                   16.139(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      5.35
_cell_volume                     1810.4(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_method       '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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5364
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.7360
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+0.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3773
_reflns_number_total             4436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004232_1.cif
_cod_data_source_block           rd222
_cod_original_cell_volume        1810.5(4)
_cod_original_formula_sum        'C28.50 H23 B Cu F18 N9'
_cod_database_code               4321267
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
Cu Cu 0.72040(4) 0.94456(3) 0.25523(3) 0.05955(19) Uani 1 1 d . . .
N11 N 0.9921(2) 0.8942(2) 0.25578(16) 0.0457(6) Uani 1 1 d . . .
N12 N 0.9095(2) 0.9856(2) 0.25308(18) 0.0507(7) Uani 1 1 d . . .
N21 N 0.9022(2) 0.7809(2) 0.34922(17) 0.0485(6) Uani 1 1 d . . .
N22 N 0.8036(3) 0.8525(2) 0.35980(18) 0.0571(7) Uani 1 1 d . . .
N31 N 0.8159(2) 0.7251(2) 0.18105(16) 0.0441(6) Uani 1 1 d . . .
N32 N 0.7053(2) 0.7894(2) 0.16356(17) 0.0480(6) Uani 1 1 d . . .
C13 C 0.9788(3) 1.0784(3) 0.2458(2) 0.0528(8) Uani 1 1 d . A .
C14 C 1.1058(3) 1.0501(3) 0.2439(2) 0.0550(8) Uani 1 1 d . . .
H14A H 1.1727 1.0993 0.2391 0.066 Uiso 1 1 calc R . .
C15 C 1.1103(3) 0.9327(3) 0.2506(2) 0.0464(7) Uani 1 1 d . . .
C16 C 0.9174(4) 1.1946(3) 0.2416(3) 0.0732(11) Uani 1 1 d D . .
C17 C 1.2253(3) 0.8564(3) 0.2522(3) 0.0601(9) Uani 1 1 d . . .
C23 C 0.7927(4) 0.8439(4) 0.4385(2) 0.0699(10) Uani 1 1 d . B .
C24 C 0.8838(4) 0.7678(4) 0.4802(2) 0.0774(11) Uani 1 1 d . . .
H24A H 0.8964 0.7475 0.5356 0.093 Uiso 1 1 calc R . .
C25 C 0.9515(3) 0.7291(3) 0.4220(2) 0.0594(9) Uani 1 1 d . . .
C26 C 0.6937(6) 0.9137(5) 0.4718(3) 0.1031(16) Uani 1 1 d D . .
C27 C 1.0611(4) 0.6460(4) 0.4350(3) 0.0735(11) Uani 1 1 d . . .
C33 C 0.6166(3) 0.7308(3) 0.0887(2) 0.0509(8) Uani 1 1 d . C .
C34 C 0.6684(3) 0.6288(3) 0.0568(2) 0.0566(8) Uani 1 1 d . . .
H34A H 0.6264 0.5735 0.0058 0.068 Uiso 1 1 calc R . .
C35 C 0.7942(3) 0.6272(3) 0.1164(2) 0.0501(8) Uani 1 1 d . . .
C36 C 0.4836(4) 0.7787(4) 0.0492(3) 0.0712(10) Uani 1 1 d D . .
C37 C 0.8928(4) 0.5361(3) 0.1145(3) 0.0723(11) Uani 1 1 d . . .
F16A F 1.0112(8) 1.2847(6) 0.2756(16) 0.097(5) Uani 0.44(3) 1 d PD A 1
F16B F 0.8535(13) 1.2167(10) 0.3046(8) 0.087(3) Uani 0.44(3) 1 d PD A 1
F16C F 0.8290(19) 1.2112(17) 0.1701(6) 0.106(5) Uani 0.44(3) 1 d PD A 1
F16D F 0.901(2) 1.2473(15) 0.3107(5) 0.147(6) Uani 0.56(3) 1 d PD A 2
F16E F 0.7990(10) 1.1814(11) 0.1760(7) 0.092(3) Uani 0.56(3) 1 d PD A 2
F16F F 0.9908(11) 1.2626(12) 0.2099(18) 0.131(5) Uani 0.56(3) 1 d PD A 2
F17A F 1.3277(2) 0.91864(19) 0.2461(2) 0.0949(8) Uani 1 1 d . . .
F17B F 1.2715(2) 0.8114(2) 0.32633(16) 0.0828(6) Uani 1 1 d . . .
F17C F 1.1946(2) 0.76567(19) 0.18512(16) 0.0829(6) Uani 1 1 d . . .
F26A F 0.7208(16) 1.0282(8) 0.4853(16) 0.185(6) Uani 0.70(3) 1 d PD B 1
F26B F 0.5737(6) 0.8929(14) 0.4144(5) 0.127(4) Uani 0.70(3) 1 d PD B 1
F26C F 0.6889(13) 0.8874(17) 0.5461(7) 0.179(7) Uani 0.70(3) 1 d PD B 1
F26D F 0.598(3) 0.961(4) 0.4181(11) 0.184(18) Uani 0.30(3) 1 d PD B 2
F26E F 0.644(4) 0.849(2) 0.514(3) 0.221(18) Uani 0.30(3) 1 d PD B 2
F26F F 0.767(2) 1.002(3) 0.531(2) 0.166(11) Uani 0.30(3) 1 d PD B 2
F27A F 1.0863(3) 0.6113(3) 0.51298(17) 0.1055(8) Uani 1 1 d . . .
F27B F 1.0306(3) 0.5491(2) 0.37374(18) 0.1041(8) Uani 1 1 d . . .
F27C F 1.1754(2) 0.6928(2) 0.43420(19) 0.1015(8) Uani 1 1 d . . .
F36A F 0.4306(15) 0.8312(19) 0.1036(6) 0.144(7) Uani 0.55(2) 1 d PD C 1
F36B F 0.3988(11) 0.6941(8) -0.0040(10) 0.136(6) Uani 0.55(2) 1 d PD C 1
F36C F 0.4882(13) 0.8541(11) -0.0023(8) 0.105(4) Uani 0.55(2) 1 d PD C 1
F36D F 0.4110(19) 0.779(3) 0.0996(11) 0.143(8) Uani 0.45(2) 1 d PD C 2
F36E F 0.4138(15) 0.7178(19) -0.0261(8) 0.143(8) Uani 0.45(2) 1 d PD C 2
F36F F 0.4924(17) 0.8873(16) 0.040(3) 0.195(11) Uani 0.45(2) 1 d PD C 2
F37A F 0.9277(3) 0.4861(2) 0.1853(2) 0.1232(11) Uani 1 1 d . . .
F37B F 1.0057(3) 0.5763(2) 0.1076(2) 0.1076(9) Uani 1 1 d . . .
F37C F 0.8412(3) 0.4505(2) 0.04431(19) 0.1145(10) Uani 1 1 d . . .
B B 0.9424(4) 0.7703(3) 0.2642(2) 0.0448(8) Uani 1 1 d . . .
N1 N 0.4217(3) 1.1853(3) 0.2654(3) 0.0832(10) Uani 1 1 d . . .
N2 N 0.5114(3) 1.1205(3) 0.2593(2) 0.0669(8) Uani 1 1 d . . .
N3 N 0.5863(3) 1.0511(3) 0.2530(3) 0.0839(11) Uani 1 1 d . . .
C1 C 0.4543(3) 1.3161(3) 0.2760(2) 0.0524(8) Uani 1 1 d . . .
C2 C 0.3240(4) 1.3753(3) 0.2737(3) 0.0750(11) Uani 1 1 d . . .
H2A H 0.2942 1.3569 0.3213 0.090 Uiso 1 1 calc R . .
H2B H 0.2540 1.3462 0.2176 0.090 Uiso 1 1 calc R . .
C3 C 0.3488(4) 1.5099(3) 0.2849(3) 0.0752(11) Uani 1 1 d . . .
H3A H 0.2654 1.5494 0.2832 0.090 Uiso 1 1 calc R . .
C4 C 0.4565(5) 1.5520(4) 0.3728(3) 0.0996(15) Uani 1 1 d . . .
H4A H 0.4268 1.5335 0.4204 0.120 Uiso 1 1 calc R . .
H4B H 0.4716 1.6372 0.3817 0.120 Uiso 1 1 calc R . .
C5 C 0.5873(5) 1.4938(4) 0.3762(3) 0.0936(14) Uani 1 1 d . . .
H5A H 0.6573 1.5235 0.4332 0.112 Uiso 1 1 calc R . .
C6 C 0.5625(4) 1.3589(3) 0.3647(3) 0.0772(11) Uani 1 1 d . . .
H6A H 0.6452 1.3200 0.3665 0.093 Uiso 1 1 calc R . .
H6B H 0.5338 1.3400 0.4125 0.093 Uiso 1 1 calc R . .
C7 C 0.4994(4) 1.3417(3) 0.2017(3) 0.0712(10) Uani 1 1 d . . .
H7A H 0.4308 1.3119 0.1450 0.085 Uiso 1 1 calc R . .
H7B H 0.5818 1.3027 0.2030 0.085 Uiso 1 1 calc R . .
C8 C 0.3961(5) 1.5359(4) 0.2107(3) 0.0906(13) Uani 1 1 d . . .
H8A H 0.3266 1.5084 0.1540 0.109 Uiso 1 1 calc R . .
H8B H 0.4116 1.6208 0.2169 0.109 Uiso 1 1 calc R . .
C9 C 0.6326(5) 1.5182(4) 0.3000(4) 0.1012(16) Uani 1 1 d . . .
H9A H 0.6527 1.6025 0.3070 0.121 Uiso 1 1 calc R . .
H9B H 0.7143 1.4780 0.3013 0.121 Uiso 1 1 calc R . .
C10 C 0.5241(5) 1.4761(4) 0.2121(3) 0.0857(13) Uani 1 1 d . . .
H10A H 0.5535 1.4941 0.1636 0.103 Uiso 1 1 calc R . .
H H 1.016(3) 0.713(2) 0.2661(16) 0.031(6) Uiso 1 1 d . . .
C1A C 0.033(2) 1.0473(19) 0.0016(8) 0.124(7) Uani 0.50 1 d PD D -1
C2A C 0.083(3) 0.939(2) 0.0004(13) 0.14(2) Uani 0.50 1 d PD D -1
H2AA H 0.1733 0.9291 0.0048 0.169 Uiso 0.50 1 calc PR D -1
C3A C 0.001(3) 0.844(2) -0.0075(12) 0.161(11) Uani 0.50 1 d PD D -1
H3AA H 0.0363 0.7695 -0.0086 0.193 Uiso 0.50 1 calc PR D -1
C4A C -0.130(3) 0.8500(19) -0.0137(19) 0.165(15) Uani 0.50 1 d PD D -1
H4AA H -0.1843 0.7829 -0.0192 0.198 Uiso 0.50 1 calc PR D -1
C5A C -0.178(2) 0.959(2) -0.0113(13) 0.129(6) Uani 0.50 1 d PD D -1
H5AA H -0.2664 0.9685 -0.0116 0.155 Uiso 0.50 1 calc PR D -1
C6A C -0.099(3) 1.053(2) -0.0087(14) 0.121(18) Uani 0.50 1 d PD D -1
H6AA H -0.1382 1.1256 -0.0142 0.145 Uiso 0.50 1 calc PR D -1
C7A C 0.108(5) 1.140(5) 0.007(3) 0.29(4) Uani 0.50 1 d PD D -1
H7AA H 0.1211 1.1396 -0.0497 0.434 Uiso 0.50 1 calc PR D -1
H7AB H 0.1937 1.1396 0.0518 0.434 Uiso 0.50 1 calc PR D -1
H7AC H 0.0640 1.2103 0.0212 0.434 Uiso 0.50 1 calc PR D -1
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'
Cu Cu 0.3201 1.2651 '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
N3 Cu N12 125.20(12) . . ?
N3 Cu N32 126.07(13) . . ?
N12 Cu N32 90.62(10) . . ?
N3 Cu N22 123.69(15) . . ?
N12 Cu N22 90.43(11) . . ?
N32 Cu N22 90.09(10) . . ?
C15 N11 N12 109.0(2) . . ?
C15 N11 B 131.2(2) . . ?
N12 N11 B 119.8(2) . . ?
C13 N12 N11 106.0(2) . . ?
C13 N12 Cu 138.5(2) . . ?
N11 N12 Cu 115.46(18) . . ?
C25 N21 N22 109.2(3) . . ?
C25 N21 B 130.5(3) . . ?
N22 N21 B 120.3(2) . . ?
C23 N22 N21 106.5(3) . . ?
C23 N22 Cu 139.1(3) . . ?
N21 N22 Cu 114.37(19) . . ?
N32 N31 C35 109.2(2) . . ?
N32 N31 B 119.9(2) . . ?
C35 N31 B 130.9(3) . . ?
C33 N32 N31 106.2(2) . . ?
C33 N32 Cu 139.0(2) . . ?
N31 N32 Cu 114.80(18) . . ?
N12 C13 C14 111.8(3) . . ?
N12 C13 C16 120.0(3) . . ?
C14 C13 C16 128.2(3) . . ?
C15 C14 C13 103.8(3) . . ?
N11 C15 C14 109.4(3) . . ?
N11 C15 C17 123.8(3) . . ?
C14 C15 C17 126.8(3) . . ?
F16D C16 F16C 114.7(10) . . ?
F16D C16 F16E 108.7(8) . . ?
F16C C16 F16E 22.2(10) . . ?
F16D C16 F16A 72.8(7) . . ?
F16C C16 F16A 111.8(8) . . ?
F16E C16 F16A 132.2(7) . . ?
F16D C16 F16F 112.0(6) . . ?
F16C C16 F16F 79.0(8) . . ?
F16E C16 F16F 101.0(7) . . ?
F16A C16 F16F 43.4(5) . . ?
F16D C16 F16B 24.8(10) . . ?
F16C C16 F16B 104.3(8) . . ?
F16E C16 F16B 91.1(8) . . ?
F16A C16 F16B 97.6(8) . . ?
F16F C16 F16B 134.4(9) . . ?
F16D C16 C13 116.9(7) . . ?
F16C C16 C13 119.6(8) . . ?
F16E C16 C13 109.4(6) . . ?
F16A C16 C13 111.6(5) . . ?
F16F C16 C13 107.6(5) . . ?
F16B C16 C13 109.3(6) . . ?
F17C C17 F17A 106.7(3) . . ?
F17C C17 F17B 106.6(3) . . ?
F17A C17 F17B 107.0(3) . . ?
F17C C17 C15 112.9(3) . . ?
F17A C17 C15 110.2(3) . . ?
F17B C17 C15 113.1(3) . . ?
N22 C23 C24 111.1(3) . . ?
N22 C23 C26 120.4(4) . . ?
C24 C23 C26 128.5(4) . . ?
C25 C24 C23 104.8(3) . . ?
N21 C25 C24 108.5(3) . . ?
N21 C25 C27 124.8(3) . . ?
C24 C25 C27 126.7(3) . . ?
F26D C26 F26B 36.8(19) . . ?
F26D C26 F26E 109.9(13) . . ?
F26B C26 F26E 82(2) . . ?
F26D C26 F26C 124.0(16) . . ?
F26B C26 F26C 107.4(8) . . ?
F26E C26 F26C 29.7(18) . . ?
F26D C26 F26A 70.3(15) . . ?
F26B C26 F26A 106.7(8) . . ?
F26E C26 F26A 130.9(15) . . ?
F26C C26 F26A 107.3(8) . . ?
F26D C26 F26F 105.9(12) . . ?
F26B C26 F26F 138.8(13) . . ?
F26E C26 F26F 106.6(12) . . ?
F26C C26 F26F 77.3(15) . . ?
F26A C26 F26F 37.7(12) . . ?
F26D C26 C23 120.2(10) . . ?
F26B C26 C23 110.4(6) . . ?
F26E C26 C23 108.6(13) . . ?
F26C C26 C23 112.1(7) . . ?
F26A C26 C23 112.7(7) . . ?
F26F C26 C23 104.8(12) . . ?
F27C C27 F27B 106.6(4) . . ?
F27C C27 F27A 107.0(3) . . ?
F27B C27 F27A 106.7(3) . . ?
F27C C27 C25 113.1(3) . . ?
F27B C27 C25 112.8(3) . . ?
F27A C27 C25 110.2(4) . . ?
N32 C33 C34 111.2(3) . . ?
N32 C33 C36 120.4(3) . . ?
C34 C33 C36 128.4(3) . . ?
C35 C34 C33 104.8(3) . . ?
C34 C35 N31 108.5(3) . . ?
C34 C35 C37 127.3(3) . . ?
N31 C35 C37 124.2(3) . . ?
F36A C36 F36D 28.4(14) . . ?
F36A C36 F36E 122.5(10) . . ?
F36D C36 F36E 105.6(9) . . ?
F36A C36 F36F 77.7(15) . . ?
F36D C36 F36F 105.0(11) . . ?
F36E C36 F36F 108.2(10) . . ?
F36A C36 F36B 108.4(8) . . ?
F36D C36 F36B 85.4(11) . . ?
F36E C36 F36B 24.2(10) . . ?
F36F C36 F36B 127.6(11) . . ?
F36A C36 F36C 105.5(9) . . ?
F36D C36 F36C 128.7(13) . . ?
F36E C36 F36C 80.6(11) . . ?
F36F C36 F36C 31.6(16) . . ?
F36B C36 F36C 103.7(7) . . ?
F36A C36 C33 115.9(7) . . ?
F36D C36 C33 111.0(10) . . ?
F36E C36 C33 113.3(7) . . ?
F36F C36 C33 113.2(8) . . ?
F36B C36 C33 110.0(6) . . ?
F36C C36 C33 112.5(6) . . ?
F37A C37 F37B 106.2(4) . . ?
F37A C37 F37C 107.2(3) . . ?
F37B C37 F37C 106.0(3) . . ?
F37A C37 C35 113.2(3) . . ?
F37B C37 C35 113.7(3) . . ?
F37C C37 C35 110.0(3) . . ?
N21 B N11 109.6(2) . . ?
N21 B N31 109.2(2) . . ?
N11 B N31 108.4(2) . . ?
N2 N1 C1 116.1(3) . . ?
N3 N2 N1 173.1(3) . . ?
N2 N3 Cu 173.8(4) . . ?
C7 C1 N1 110.7(3) . . ?
C7 C1 C6 110.3(3) . . ?
N1 C1 C6 109.8(3) . . ?
C7 C1 C2 110.3(3) . . ?
N1 C1 C2 105.6(3) . . ?
C6 C1 C2 110.0(3) . . ?
C1 C2 C3 109.0(3) . . ?
C4 C3 C8 109.6(4) . . ?
C4 C3 C2 108.4(3) . . ?
C8 C3 C2 108.8(3) . . ?
C3 C4 C5 110.9(3) . . ?
C4 C5 C9 110.1(4) . . ?
C4 C5 C6 108.8(4) . . ?
C9 C5 C6 107.7(4) . . ?
C1 C6 C5 108.6(3) . . ?
C1 C7 C10 109.0(3) . . ?
C10 C8 C3 110.9(3) . . ?
C10 C9 C5 110.5(4) . . ?
C8 C10 C9 109.8(4) . . ?
C8 C10 C7 109.5(4) . . ?
C9 C10 C7 108.1(4) . . ?
C7A C1A C6A 121.7(15) . . ?
C7A C1A C2A 121.2(16) . . ?
C6A C1A C2A 117.0(18) . . ?
C1A C2A C3A 119(2) . . ?
C4A C3A C2A 124(2) . . ?
C5A C4A C3A 116.3(16) . . ?
C4A C5A C6A 120.4(18) . . ?
C5A C6A C1A 122.8(15) . . ?
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
Cu N3 1.861(3) . ?
Cu N12 2.051(3) . ?
Cu N32 2.087(2) . ?
Cu N22 2.092(3) . ?
N11 C15 1.349(4) . ?
N11 N12 1.359(3) . ?
N11 B 1.556(4) . ?
N12 C13 1.332(4) . ?
N21 C25 1.358(4) . ?
N21 N22 1.358(4) . ?
N21 B 1.546(4) . ?
N22 C23 1.330(4) . ?
N31 N32 1.354(3) . ?
N31 C35 1.362(4) . ?
N31 B 1.565(4) . ?
N32 C33 1.334(4) . ?
C13 C14 1.381(5) . ?
C13 C16 1.484(5) . ?
C14 C15 1.370(4) . ?
C15 C17 1.488(5) . ?
C16 F16D 1.241(9) . ?
C16 F16C 1.270(10) . ?
C16 F16E 1.337(8) . ?
C16 F16A 1.341(8) . ?
C16 F16F 1.361(8) . ?
C16 F16B 1.379(9) . ?
C17 F17C 1.325(4) . ?
C17 F17A 1.328(4) . ?
C17 F17B 1.329(4) . ?
C23 C24 1.384(5) . ?
C23 C26 1.492(6) . ?
C24 C25 1.369(5) . ?
C25 C27 1.480(5) . ?
C26 F26D 1.285(12) . ?
C26 F26B 1.293(8) . ?
C26 F26E 1.301(13) . ?
C26 F26C 1.301(9) . ?
C26 F26A 1.310(10) . ?
C26 F26F 1.312(13) . ?
C27 F27C 1.319(5) . ?
C27 F27B 1.321(5) . ?
C27 F27A 1.329(4) . ?
C33 C34 1.382(5) . ?
C33 C36 1.484(5) . ?
C34 C35 1.362(5) . ?
C35 C37 1.476(5) . ?
C36 F36A 1.258(10) . ?
C36 F36D 1.281(11) . ?
C36 F36E 1.281(10) . ?
C36 F36F 1.289(11) . ?
C36 F36B 1.303(8) . ?
C36 F36C 1.307(9) . ?
C37 F37A 1.311(5) . ?
C37 F37B 1.315(5) . ?
C37 F37C 1.331(4) . ?
N1 N2 1.219(4) . ?
N1 C1 1.509(4) . ?
N2 N3 1.136(4) . ?
C1 C7 1.495(5) . ?
C1 C6 1.514(5) . ?
C1 C2 1.520(5) . ?
C2 C3 1.537(5) . ?
C3 C4 1.502(6) . ?
C3 C8 1.508(6) . ?
C4 C5 1.516(6) . ?
C5 C9 1.519(7) . ?
C5 C6 1.540(6) . ?
C7 C10 1.535(6) . ?
C8 C10 1.505(6) . ?
C9 C10 1.507(7) . ?
C1A C7A 1.30(5) . ?
C1A C6A 1.353(14) . ?
C1A C2A 1.355(14) . ?
C2A C3A 1.356(15) . ?
C3A C4A 1.346(15) . ?
C4A C5A 1.344(15) . ?
C5A C6A 1.352(15) . ?
