#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:47:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179263 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318357.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_4318357
loop_
_publ_author_name
'Daniel L. Reger'
'Christine A. Little'
'Mark D. Smith'
'Gary J. Long'
_publ_section_title
;
 Solid-State Structural and Magnetic Investigations of
 {M[HC(3,5-Me2pz)3]2}(BF4)2 (M = Fe, Co, Ni, Cu): Observation of a
 Thermally Induced Solid-State Phase Change Controlling an Iron(II)
 Spin-State Crossover
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4453
_journal_page_last               4460
_journal_paper_doi               10.1021/ic0112645
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H44 B2 Cu F8 N12'
_chemical_formula_weight         833.95
_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                90.094(7)
_cell_angle_beta                 104.930(6)
_cell_angle_gamma                116.508(6)
_cell_formula_units_Z            2
_cell_length_a                   10.282(4)
_cell_length_b                   11.326(4)
_cell_length_c                   18.788(7)
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.033
_cell_measurement_theta_min      2.260
_cell_volume                     1874.5(12)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16929
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         16929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                13953
_reflns_number_total             16929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0112645_6.cif
_cod_data_source_block           cu125k
_cod_original_cell_volume        1874.6(12)
_cod_database_code               4318357
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
Cu1 Cu 0.5000 1.0000 0.5000 0.01252(13) Uani 1 2 d S . .
C1 C 0.3096(3) 0.9566(3) 0.61025(15) 0.0127(6) Uani 1 1 d . . .
H1 H 0.2477 0.9344 0.6461 0.015 Uiso 1 1 calc R . .
C11 C 0.0761(3) 0.7623(3) 0.52733(16) 0.0170(7) Uani 1 1 d . . .
C12 C 0.0375(4) 0.7094(3) 0.45516(16) 0.0211(7) Uani 1 1 d . . .
H12 H -0.0553 0.6355 0.4284 0.025 Uiso 1 1 calc R . .
C13 C 0.1610(4) 0.7848(3) 0.42800(15) 0.0179(7) Uani 1 1 d . . .
C14 C -0.0123(4) 0.7220(3) 0.58305(16) 0.0224(7) Uani 1 1 d . . .
H14A H 0.0392 0.6907 0.6241 0.034 Uiso 1 1 calc R . .
H14B H -0.1146 0.6504 0.5591 0.034 Uiso 1 1 calc R . .
H14C H -0.0193 0.7988 0.6023 0.034 Uiso 1 1 calc R . .
C15 C 0.1712(4) 0.7701(3) 0.35067(15) 0.0235(7) Uani 1 1 d . . .
H15A H 0.1282 0.8210 0.3199 0.035 Uiso 1 1 calc R . .
H15B H 0.1142 0.6759 0.3295 0.035 Uiso 1 1 calc R . .
H15C H 0.2778 0.8036 0.3520 0.035 Uiso 1 1 calc R . .
C21 C 0.4974(4) 0.9257(3) 0.71448(15) 0.0175(7) Uani 1 1 d . . .
C22 C 0.6210(4) 0.9060(3) 0.71631(15) 0.0178(7) Uani 1 1 d . . .
H22 H 0.6861 0.8947 0.7587 0.021 Uiso 1 1 calc R . .
C23 C 0.6320(3) 0.9060(3) 0.64354(15) 0.0168(7) Uani 1 1 d . . .
C24 C 0.4283(4) 0.9338(3) 0.77361(15) 0.0238(7) Uani 1 1 d . . .
H24A H 0.4472 1.0257 0.7845 0.036 Uiso 1 1 calc R . .
H24B H 0.4734 0.9061 0.8187 0.036 Uiso 1 1 calc R . .
H24C H 0.3186 0.8750 0.7566 0.036 Uiso 1 1 calc R . .
C25 C 0.7426(4) 0.8789(3) 0.61623(16) 0.0227(7) Uani 1 1 d . . .
H25A H 0.7052 0.7825 0.6067 0.034 Uiso 1 1 calc R . .
H25B H 0.8416 0.9189 0.6540 0.034 Uiso 1 1 calc R . .
H25C H 0.7530 0.9177 0.5702 0.034 Uiso 1 1 calc R . .
C31 C 0.2919(4) 1.1724(3) 0.61406(15) 0.0175(7) Uani 1 1 d . . .
C32 C 0.3721(4) 1.2932(3) 0.59167(16) 0.0203(7) Uani 1 1 d . . .
H32 H 0.3589 1.3706 0.5954 0.024 Uiso 1 1 calc R . .
C33 C 0.4778(4) 1.2780(3) 0.56205(14) 0.0173(7) Uani 1 1 d . . .
C34 C 0.1636(4) 1.1260(3) 0.64781(18) 0.0263(8) Uani 1 1 d . . .
H34A H 0.0693 1.0642 0.6107 0.039 Uiso 1 1 calc R . .
H34B H 0.1535 1.2028 0.6644 0.039 Uiso 1 1 calc R . .
H34C H 0.1839 1.0806 0.6904 0.039 Uiso 1 1 calc R . .
C35 C 0.5958(4) 1.3781(3) 0.53104(17) 0.0253(7) Uani 1 1 d . . .
H35A H 0.6967 1.3947 0.5615 0.038 Uiso 1 1 calc R . .
H35B H 0.5884 1.4614 0.5314 0.038 Uiso 1 1 calc R . .
H35C H 0.5795 1.3438 0.4799 0.038 Uiso 1 1 calc R . .
N31 N 0.4655(3) 1.1552(2) 0.56578(12) 0.0164(5) Uani 1 1 d . . .
N32 N 0.3513(3) 1.0923(2) 0.59843(12) 0.0152(5) Uani 1 1 d . . .
N21 N 0.5252(3) 0.9279(2) 0.59850(12) 0.0134(5) Uani 1 1 d . . .
N22 N 0.4413(3) 0.9385(2) 0.64275(12) 0.0138(6) Uani 1 1 d . . .
N11 N 0.2722(3) 0.8809(2) 0.48149(12) 0.0164(6) Uani 1 1 d . . .
N12 N 0.2172(3) 0.8652(2) 0.54197(12) 0.0134(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.0000 0.01368(13) Uani 1 2 d S . .
C2 C 0.2592(4) 0.4612(3) 0.10777(15) 0.0155(7) Uani 1 1 d . . .
H2 H 0.3359 0.4415 0.1430 0.019 Uiso 1 1 calc R . .
C41 C 0.2145(4) 0.2582(3) 0.02947(15) 0.0185(7) Uani 1 1 d . . .
C42 C 0.1076(4) 0.1852(3) -0.03623(17) 0.0274(8) Uani 1 1 d . . .
H42 H 0.0991 0.1085 -0.0618 0.033 Uiso 1 1 calc R . .
C43 C 0.0150(4) 0.2454(3) -0.05762(16) 0.0272(8) Uani 1 1 d . . .
C44 C 0.3415(4) 0.2401(3) 0.07803(16) 0.0256(8) Uani 1 1 d . . .
H44A H 0.4373 0.3212 0.0840 0.038 Uiso 1 1 calc R . .
H44B H 0.3463 0.1648 0.0553 0.038 Uiso 1 1 calc R . .
H44C H 0.3248 0.2225 0.1268 0.038 Uiso 1 1 calc R . .
C45 C -0.1199(4) 0.2002(4) -0.12501(18) 0.0376(9) Uani 1 1 d . . .
H45A H -0.1394 0.2755 -0.1385 0.056 Uiso 1 1 calc R . .
H45B H -0.2090 0.1299 -0.1141 0.056 Uiso 1 1 calc R . .
H45C H -0.0996 0.1655 -0.1665 0.056 Uiso 1 1 calc R . .
C51 C 0.1550(4) 0.4418(3) 0.21782(15) 0.0159(7) Uani 1 1 d . . .
C52 C 0.0286(4) 0.4439(3) 0.22622(15) 0.0213(7) Uani 1 1 d . . .
H52 H -0.0022 0.4336 0.2703 0.026 Uiso 1 1 calc R . .
C53 C -0.0473(4) 0.4641(4) 0.15840(16) 0.0233(7) Uani 1 1 d . . .
C54 C 0.2788(4) 0.4258(3) 0.27181(15) 0.0212(7) Uani 1 1 d . . .
H54A H 0.3742 0.5084 0.2809 0.032 Uiso 1 1 calc R . .
H54B H 0.2901 0.3524 0.2513 0.032 Uiso 1 1 calc R . .
H54C H 0.2533 0.4060 0.3187 0.032 Uiso 1 1 calc R . .
C55 C -0.1888(4) 0.4775(5) 0.14060(19) 0.0389(9) Uani 1 1 d . . .
H55A H -0.1697 0.5595 0.1686 0.058 Uiso 1 1 calc R . .
H55B H -0.2680 0.4008 0.1542 0.058 Uiso 1 1 calc R . .
H55C H -0.2221 0.4811 0.0872 0.058 Uiso 1 1 calc R . .
C61 C 0.4872(4) 0.6837(3) 0.11293(15) 0.0184(7) Uani 1 1 d . . .
C62 C 0.5015(4) 0.7903(3) 0.07771(16) 0.0229(7) Uani 1 1 d . . .
H62 H 0.5920 0.8715 0.0843 0.027 Uiso 1 1 calc R . .
C63 C 0.3577(4) 0.7593(3) 0.02947(17) 0.0252(7) Uani 1 1 d . . .
C64 C 0.5998(4) 0.6599(3) 0.17086(19) 0.0326(9) Uani 1 1 d . . .
H64A H 0.7023 0.7310 0.1756 0.049 Uiso 1 1 calc R . .
H64B H 0.5935 0.5739 0.1564 0.049 Uiso 1 1 calc R . .
H64C H 0.5776 0.6592 0.2186 0.049 Uiso 1 1 calc R . .
C65 C 0.3097(4) 0.8401(4) -0.0232(2) 0.0398(9) Uani 1 1 d . . .
H65A H 0.3641 0.8584 -0.0610 0.060 Uiso 1 1 calc R . .
H65B H 0.3331 0.9243 0.0040 0.060 Uiso 1 1 calc R . .
H65C H 0.2002 0.7907 -0.0475 0.060 Uiso 1 1 calc R . .
N41 N 0.0599(3) 0.3522(3) -0.00930(13) 0.0195(6) Uani 1 1 d . . .
N42 N 0.1832(3) 0.3590(2) 0.04385(12) 0.0161(6) Uani 1 1 d . . .
N51 N 0.0294(3) 0.4733(2) 0.10869(12) 0.0196(6) Uani 1 1 d . . .
N52 N 0.1531(3) 0.4599(2) 0.14592(12) 0.0140(6) Uani 1 1 d . . .
N61 N 0.2586(3) 0.6376(3) 0.03572(14) 0.0230(6) Uani 1 1 d . . .
N62 N 0.3388(3) 0.5911(2) 0.08657(12) 0.0147(5) Uani 1 1 d . . .
B1 B 0.9647(4) 0.0650(4) 0.19480(18) 0.0197(8) Uani 1 1 d . . .
F1 F 0.8360(3) 0.0299(2) 0.13705(11) 0.0417(5) Uani 1 1 d . . .
F2 F 0.9587(3) 0.13157(18) 0.25579(10) 0.0313(5) Uani 1 1 d . . .
F3 F 0.9789(2) -0.04720(19) 0.21438(10) 0.0344(5) Uani 1 1 d . . .
F4 F 1.0899(2) 0.1482(2) 0.17169(11) 0.0399(5) Uani 1 1 d . . .
B2 B 0.6783(4) 0.4299(4) 0.30591(18) 0.0204(8) Uani 1 1 d . . .
F5 F 0.5638(2) 0.37815(17) 0.23857(9) 0.0273(4) Uani 1 1 d . . .
F6 F 0.6119(3) 0.4191(2) 0.36332(10) 0.0383(6) Uani 1 1 d . . .
F7 F 0.7594(2) 0.3570(2) 0.31603(11) 0.0345(5) Uani 1 1 d . . .
F8 F 0.7735(2) 0.56109(18) 0.30425(9) 0.0315(5) Uani 1 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'
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
N21 Cu1 N21 180.00(6) 2_676 . ?
N21 Cu1 N11 85.90(10) 2_676 2_676 ?
N21 Cu1 N11 94.10(10) . 2_676 ?
N21 Cu1 N11 94.10(10) 2_676 . ?
N21 Cu1 N11 85.90(10) . . ?
N11 Cu1 N11 180.000(1) 2_676 . ?
N21 Cu1 N31 83.87(9) 2_676 2_676 ?
N21 Cu1 N31 96.13(9) . 2_676 ?
N11 Cu1 N31 85.56(10) 2_676 2_676 ?
N11 Cu1 N31 94.44(10) . 2_676 ?
N21 Cu1 N31 96.13(9) 2_676 . ?
N21 Cu1 N31 83.87(9) . . ?
N11 Cu1 N31 94.44(10) 2_676 . ?
N11 Cu1 N31 85.56(10) . . ?
N31 Cu1 N31 180.00(9) 2_676 . ?
N32 C1 N22 111.4(2) . . ?
N32 C1 N12 111.8(2) . . ?
N22 C1 N12 110.2(2) . . ?
N12 C11 C12 106.2(3) . . ?
N12 C11 C14 123.6(2) . . ?
C12 C11 C14 130.1(3) . . ?
C11 C12 C13 107.0(3) . . ?
N11 C13 C12 109.8(3) . . ?
N11 C13 C15 122.7(3) . . ?
C12 C13 C15 127.4(3) . . ?
N22 C21 C22 105.7(3) . . ?
N22 C21 C24 122.5(3) . . ?
C22 C21 C24 131.8(3) . . ?
C21 C22 C23 106.7(3) . . ?
N21 C23 C22 110.8(3) . . ?
N21 C23 C25 122.3(3) . . ?
C22 C23 C25 126.8(3) . . ?
N32 C31 C32 106.2(3) . . ?
N32 C31 C34 122.8(3) . . ?
C32 C31 C34 131.0(3) . . ?
C31 C32 C33 105.8(3) . . ?
N31 C33 C32 111.3(3) . . ?
N31 C33 C35 119.7(3) . . ?
C32 C33 C35 129.0(3) . . ?
C33 N31 N32 104.3(2) . . ?
C33 N31 Cu1 139.1(2) . . ?
N32 N31 Cu1 111.04(16) . . ?
C31 N32 N31 112.4(2) . . ?
C31 N32 C1 129.4(3) . . ?
N31 N32 C1 118.2(2) . . ?
C23 N21 N22 105.1(2) . . ?
C23 N21 Cu1 135.3(2) . . ?
N22 N21 Cu1 116.36(19) . . ?
C21 N22 N21 111.7(3) . . ?
C21 N22 C1 128.4(3) . . ?
N21 N22 C1 119.9(2) . . ?
C13 N11 N12 105.0(2) . . ?
C13 N11 Cu1 135.6(2) . . ?
N12 N11 Cu1 117.12(16) . . ?
C11 N12 N11 111.9(2) . . ?
C11 N12 C1 128.6(3) . . ?
N11 N12 C1 119.4(2) . . ?
N51 Cu2 N51 180.00(16) 2_565 . ?
N51 Cu2 N41 94.68(11) 2_565 . ?
N51 Cu2 N41 85.32(11) . . ?
N51 Cu2 N41 85.32(11) 2_565 2_565 ?
N51 Cu2 N41 94.68(11) . 2_565 ?
N41 Cu2 N41 180.00(14) . 2_565 ?
N51 Cu2 N61 94.84(10) 2_565 . ?
N51 Cu2 N61 85.16(10) . . ?
N41 Cu2 N61 84.11(11) . . ?
N41 Cu2 N61 95.89(11) 2_565 . ?
N51 Cu2 N61 85.16(10) 2_565 2_565 ?
N51 Cu2 N61 94.84(10) . 2_565 ?
N41 Cu2 N61 95.89(11) . 2_565 ?
N41 Cu2 N61 84.11(11) 2_565 2_565 ?
N61 Cu2 N61 180.00(10) . 2_565 ?
N62 C2 N52 110.8(2) . . ?
N62 C2 N42 111.1(2) . . ?
N52 C2 N42 111.0(3) . . ?
N42 C41 C42 105.6(3) . . ?
N42 C41 C44 123.6(2) . . ?
C42 C41 C44 130.7(3) . . ?
C41 C42 C43 106.6(3) . . ?
N41 C43 C42 111.1(3) . . ?
N41 C43 C45 122.5(3) . . ?
C42 C43 C45 126.4(3) . . ?
C52 C51 N52 106.1(3) . . ?
C52 C51 C54 131.0(3) . . ?
N52 C51 C54 122.9(3) . . ?
C51 C52 C53 107.4(3) . . ?
N51 C53 C52 109.6(3) . . ?
N51 C53 C55 123.0(3) . . ?
C52 C53 C55 127.4(3) . . ?
C62 C61 N62 106.3(3) . . ?
C62 C61 C64 131.4(3) . . ?
N62 C61 C64 122.4(3) . . ?
C61 C62 C63 107.2(3) . . ?
N61 C63 C62 109.5(3) . . ?
N61 C63 C65 120.7(3) . . ?
C62 C63 C65 129.8(3) . . ?
C43 N41 N42 104.8(3) . . ?
C43 N41 Cu2 137.3(2) . . ?
N42 N41 Cu2 117.77(17) . . ?
C41 N42 N41 111.8(2) . . ?
C41 N42 C2 127.7(3) . . ?
N41 N42 C2 120.4(3) . . ?
C53 N51 N52 105.6(2) . . ?
C53 N51 Cu2 135.6(2) . . ?
N52 N51 Cu2 118.8(2) . . ?
N51 N52 C51 111.3(3) . . ?
N51 N52 C2 120.2(2) . . ?
C51 N52 C2 128.4(3) . . ?
C63 N61 N62 105.8(3) . . ?
C63 N61 Cu2 139.8(2) . . ?
N62 N61 Cu2 113.75(18) . . ?
C61 N62 N61 111.2(2) . . ?
C61 N62 C2 129.9(3) . . ?
N61 N62 C2 118.8(2) . . ?
F1 B1 F3 110.0(3) . . ?
F1 B1 F4 108.6(3) . . ?
F3 B1 F4 108.4(3) . . ?
F1 B1 F2 109.9(3) . . ?
F3 B1 F2 110.1(3) . . ?
F4 B1 F2 109.9(3) . . ?
F8 B2 F7 109.9(3) . . ?
F8 B2 F5 109.3(3) . . ?
F7 B2 F5 108.8(3) . . ?
F8 B2 F6 110.0(3) . . ?
F7 B2 F6 110.0(3) . . ?
F5 B2 F6 108.8(3) . . ?
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
Cu1 N21 2.026(2) 2_676 ?
Cu1 N21 2.026(2) . ?
Cu1 N11 2.046(3) 2_676 ?
Cu1 N11 2.046(3) . ?
Cu1 N31 2.349(2) 2_676 ?
Cu1 N31 2.349(2) . ?
C1 N32 1.434(4) . ?
C1 N22 1.439(4) . ?
C1 N12 1.453(3) . ?
C11 N12 1.350(4) . ?
C11 C12 1.365(4) . ?
C11 C14 1.501(4) . ?
C12 C13 1.403(5) . ?
C13 N11 1.340(4) . ?
C13 C15 1.498(4) . ?
C21 N22 1.358(4) . ?
C21 C22 1.376(4) . ?
C21 C24 1.488(4) . ?
C22 C23 1.401(4) . ?
C23 N21 1.322(4) . ?
C23 C25 1.504(4) . ?
C31 N32 1.367(4) . ?
C31 C32 1.379(5) . ?
C31 C34 1.494(5) . ?
C32 C33 1.414(5) . ?
C33 N31 1.343(4) . ?
C33 C35 1.495(4) . ?
N31 N32 1.374(3) . ?
N21 N22 1.383(4) . ?
N11 N12 1.373(3) . ?
Cu2 N51 2.029(2) 2_565 ?
Cu2 N51 2.029(2) . ?
Cu2 N41 2.046(3) . ?
Cu2 N41 2.046(3) 2_565 ?
Cu2 N61 2.308(3) . ?
Cu2 N61 2.308(3) 2_565 ?
C2 N62 1.445(4) . ?
C2 N52 1.447(4) . ?
C2 N42 1.448(3) . ?
C41 N42 1.361(4) . ?
C41 C42 1.379(4) . ?
C41 C44 1.485(5) . ?
C42 C43 1.384(5) . ?
C43 N41 1.335(4) . ?
C43 C45 1.500(4) . ?
C51 C52 1.360(5) . ?
C51 N52 1.363(4) . ?
C51 C54 1.490(4) . ?
C52 C53 1.390(5) . ?
C53 N51 1.346(4) . ?
C53 C55 1.483(5) . ?
C61 C62 1.346(5) . ?
C61 N62 1.361(4) . ?
C61 C64 1.493(4) . ?
C62 C63 1.405(5) . ?
C63 N61 1.326(4) . ?
C63 C65 1.489(5) . ?
N41 N42 1.367(4) . ?
N51 N52 1.358(4) . ?
N61 N62 1.362(4) . ?
B1 F1 1.369(4) . ?
B1 F3 1.383(4) . ?
B1 F4 1.392(4) . ?
B1 F2 1.400(4) . ?
B2 F8 1.373(4) . ?
B2 F7 1.394(4) . ?
B2 F5 1.394(4) . ?
B2 F6 1.397(4) . ?
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
N12 C11 C12 C13 0.0(4) . . . . ?
C14 C11 C12 C13 179.7(3) . . . . ?
C11 C12 C13 N11 0.1(4) . . . . ?
C11 C12 C13 C15 -176.9(3) . . . . ?
N22 C21 C22 C23 -0.9(3) . . . . ?
C24 C21 C22 C23 179.3(3) . . . . ?
C21 C22 C23 N21 1.6(4) . . . . ?
C21 C22 C23 C25 -175.6(3) . . . . ?
N32 C31 C32 C33 0.6(3) . . . . ?
C34 C31 C32 C33 -178.5(3) . . . . ?
C31 C32 C33 N31 -0.2(3) . . . . ?
C31 C32 C33 C35 -178.6(3) . . . . ?
C32 C33 N31 N32 -0.3(3) . . . . ?
C35 C33 N31 N32 178.3(2) . . . . ?
C32 C33 N31 Cu1 149.2(2) . . . . ?
C35 C33 N31 Cu1 -32.3(4) . . . . ?
N21 Cu1 N31 C33 -23.1(3) 2_676 . . . ?
N21 Cu1 N31 C33 156.9(3) . . . . ?
N11 Cu1 N31 C33 63.2(3) 2_676 . . . ?
N11 Cu1 N31 C33 -116.8(3) . . . . ?
N31 Cu1 N31 C33 -158(100) 2_676 . . . ?
N21 Cu1 N31 N32 125.01(19) 2_676 . . . ?
N21 Cu1 N31 N32 -54.99(19) . . . . ?
N11 Cu1 N31 N32 -148.65(18) 2_676 . . . ?
N11 Cu1 N31 N32 31.35(18) . . . . ?
N31 Cu1 N31 N32 -10(100) 2_676 . . . ?
C32 C31 N32 N31 -0.9(3) . . . . ?
C34 C31 N32 N31 178.3(3) . . . . ?
C32 C31 N32 C1 -179.8(3) . . . . ?
C34 C31 N32 C1 -0.6(4) . . . . ?
C33 N31 N32 C31 0.7(3) . . . . ?
Cu1 N31 N32 C31 -158.40(18) . . . . y
C33 N31 N32 C1 179.8(2) . . . . ?
Cu1 N31 N32 C1 20.7(3) . . . . ?
N22 C1 N32 C31 -134.4(3) . . . . ?
N12 C1 N32 C31 101.8(3) . . . . ?
N22 C1 N32 N31 46.7(3) . . . . ?
N12 C1 N32 N31 -77.0(3) . . . . ?
C22 C23 N21 N22 -1.7(3) . . . . ?
C25 C23 N21 N22 175.7(3) . . . . ?
C22 C23 N21 Cu1 156.1(2) . . . . ?
C25 C23 N21 Cu1 -26.5(4) . . . . ?
N21 Cu1 N21 C23 -121(100) 2_676 . . . ?
N11 Cu1 N21 C23 -29.2(3) 2_676 . . . ?
N11 Cu1 N21 C23 150.8(3) . . . . ?
N31 Cu1 N21 C23 56.8(3) 2_676 . . . ?
N31 Cu1 N21 C23 -123.2(3) . . . . ?
N21 Cu1 N21 N22 35(100) 2_676 . . . ?
N11 Cu1 N21 N22 126.76(19) 2_676 . . . ?
N11 Cu1 N21 N22 -53.24(19) . . . . ?
N31 Cu1 N21 N22 -147.28(18) 2_676 . . . ?
N31 Cu1 N21 N22 32.72(18) . . . . ?
C22 C21 N22 N21 -0.1(3) . . . . ?
C24 C21 N22 N21 179.7(3) . . . . ?
C22 C21 N22 C1 177.9(3) . . . . ?
C24 C21 N22 C1 -2.2(5) . . . . ?
C23 N21 N22 C21 1.1(3) . . . . ?
Cu1 N21 N22 C21 -161.63(19) . . . . y
C23 N21 N22 C1 -177.1(3) . . . . ?
Cu1 N21 N22 C1 20.1(3) . . . . ?
N32 C1 N22 C21 103.1(3) . . . . ?
N12 C1 N22 C21 -132.3(3) . . . . ?
N32 C1 N22 N21 -79.0(3) . . . . ?
N12 C1 N22 N21 45.6(3) . . . . ?
C12 C13 N11 N12 -0.2(4) . . . . ?
C15 C13 N11 N12 177.0(3) . . . . ?
C12 C13 N11 Cu1 161.3(3) . . . . ?
C15 C13 N11 Cu1 -21.5(5) . . . . ?
N21 Cu1 N11 C13 55.2(3) 2_676 . . . ?
N21 Cu1 N11 C13 -124.8(3) . . . . ?
N11 Cu1 N11 C13 174(100) 2_676 . . . ?
N31 Cu1 N11 C13 -29.0(3) 2_676 . . . ?
N31 Cu1 N11 C13 151.0(3) . . . . ?
N21 Cu1 N11 N12 -144.9(2) 2_676 . . . ?
N21 Cu1 N11 N12 35.1(2) . . . . ?
N11 Cu1 N11 N12 -26(100) 2_676 . . . ?
N31 Cu1 N11 N12 130.9(2) 2_676 . . . ?
N31 Cu1 N11 N12 -49.1(2) . . . . ?
C12 C11 N12 N11 -0.2(4) . . . . ?
C14 C11 N12 N11 -179.8(3) . . . . ?
C12 C11 N12 C1 178.6(3) . . . . ?
C14 C11 N12 C1 -1.1(5) . . . . ?
C13 N11 N12 C11 0.2(4) . . . . ?
Cu1 N11 N12 C11 -165.4(2) . . . . y
C13 N11 N12 C1 -178.7(3) . . . . ?
Cu1 N11 N12 C1 15.8(3) . . . . ?
N32 C1 N12 C11 -121.7(3) . . . . ?
N22 C1 N12 C11 113.9(3) . . . . ?
N32 C1 N12 N11 57.0(4) . . . . ?
N22 C1 N12 N11 -67.4(3) . . . . ?
N42 C41 C42 C43 -0.9(4) . . . . ?
C44 C41 C42 C43 179.6(4) . . . . ?
C41 C42 C43 N41 0.8(4) . . . . ?
C41 C42 C43 C45 -178.7(4) . . . . ?
N52 C51 C52 C53 -0.2(4) . . . . ?
C54 C51 C52 C53 178.9(3) . . . . ?
C51 C52 C53 N51 0.4(4) . . . . ?
C51 C52 C53 C55 -178.1(4) . . . . ?
N62 C61 C62 C63 0.0(4) . . . . ?
C64 C61 C62 C63 -178.8(4) . . . . ?
C61 C62 C63 N61 0.5(4) . . . . ?
C61 C62 C63 C65 -179.0(4) . . . . ?
C42 C43 N41 N42 -0.3(4) . . . . ?
C45 C43 N41 N42 179.2(3) . . . . ?
C42 C43 N41 Cu2 175.9(3) . . . . ?
C45 C43 N41 Cu2 -4.6(6) . . . . ?
N51 Cu2 N41 C43 -41.5(4) 2_565 . . . ?
N51 Cu2 N41 C43 138.5(4) . . . . ?
N41 Cu2 N41 C43 111(51) 2_565 . . . ?
N61 Cu2 N41 C43 -135.9(4) . . . . ?
N61 Cu2 N41 C43 44.1(4) 2_565 . . . ?
N51 Cu2 N41 N42 134.3(2) 2_565 . . . ?
N51 Cu2 N41 N42 -45.7(2) . . . . ?
N41 Cu2 N41 N42 -73(51) 2_565 . . . ?
N61 Cu2 N41 N42 39.9(2) . . . . ?
N61 Cu2 N41 N42 -140.1(2) 2_565 . . . ?
C42 C41 N42 N41 0.8(4) . . . . ?
C44 C41 N42 N41 -179.6(3) . . . . ?
C42 C41 N42 C2 177.7(3) . . . . ?
C44 C41 N42 C2 -2.7(5) . . . . ?
C43 N41 N42 C41 -0.4(4) . . . . ?
Cu2 N41 N42 C41 -177.4(2) . . . . y
C43 N41 N42 C2 -177.5(3) . . . . ?
Cu2 N41 N42 C2 5.4(4) . . . . ?
N62 C2 N42 C41 113.6(3) . . . . ?
N52 C2 N42 C41 -122.6(3) . . . . ?
N62 C2 N42 N41 -69.8(4) . . . . ?
N52 C2 N42 N41 54.1(4) . . . . ?
C52 C53 N51 N52 -0.5(3) . . . . ?
C55 C53 N51 N52 178.2(3) . . . . ?
C52 C53 N51 Cu2 179.3(2) . . . . ?
C55 C53 N51 Cu2 -2.1(5) . . . . ?
N51 Cu2 N51 C53 28(100) 2_565 . . . ?
N41 Cu2 N51 C53 -135.7(3) . . . . ?
N41 Cu2 N51 C53 44.3(3) 2_565 . . . ?
N61 Cu2 N51 C53 139.8(3) . . . . ?
N61 Cu2 N51 C53 -40.2(3) 2_565 . . . ?
N51 Cu2 N51 N52 -152(100) 2_565 . . . ?
N41 Cu2 N51 N52 44.0(2) . . . . ?
N41 Cu2 N51 N52 -136.0(2) 2_565 . . . ?
N61 Cu2 N51 N52 -40.5(2) . . . . ?
N61 Cu2 N51 N52 139.5(2) 2_565 . . . ?
C53 N51 N52 C51 0.3(3) . . . . ?
Cu2 N51 N52 C51 -179.48(18) . . . . y
C53 N51 N52 C2 178.2(3) . . . . ?
Cu2 N51 N52 C2 -1.6(3) . . . . ?
C52 C51 N52 N51 -0.1(3) . . . . ?
C54 C51 N52 N51 -179.3(3) . . . . ?
C52 C51 N52 C2 -177.7(3) . . . . ?
C54 C51 N52 C2 3.1(5) . . . . ?
N62 C2 N52 N51 67.4(3) . . . . ?
N42 C2 N52 N51 -56.6(4) . . . . ?
N62 C2 N52 C51 -115.2(3) . . . . ?
N42 C2 N52 C51 120.9(3) . . . . ?
C62 C63 N61 N62 -0.8(4) . . . . ?
C65 C63 N61 N62 178.7(3) . . . . ?
C62 C63 N61 Cu2 168.8(3) . . . . ?
C65 C63 N61 Cu2 -11.6(6) . . . . ?
N51 Cu2 N61 C63 50.5(4) 2_565 . . . ?
N51 Cu2 N61 C63 -129.5(4) . . . . ?
N41 Cu2 N61 C63 144.7(4) . . . . ?
N41 Cu2 N61 C63 -35.3(4) 2_565 . . . ?
N61 Cu2 N61 C63 -89(100) 2_565 . . . ?
N51 Cu2 N61 N62 -140.4(2) 2_565 . . . ?
N51 Cu2 N61 N62 39.6(2) . . . . ?
N41 Cu2 N61 N62 -46.2(2) . . . . ?
N41 Cu2 N61 N62 133.8(2) 2_565 . . . ?
N61 Cu2 N61 N62 80(100) 2_565 . . . ?
C62 C61 N62 N61 -0.5(3) . . . . ?
C64 C61 N62 N61 178.4(3) . . . . ?
C62 C61 N62 C2 -176.5(3) . . . . ?
C64 C61 N62 C2 2.4(5) . . . . ?
C63 N61 N62 C61 0.8(4) . . . . ?
Cu2 N61 N62 C61 -171.88(19) . . . . y
C63 N61 N62 C2 177.4(3) . . . . ?
Cu2 N61 N62 C2 4.7(3) . . . . ?
N52 C2 N62 C61 110.7(3) . . . . ?
N42 C2 N62 C61 -125.4(3) . . . . ?
N52 C2 N62 N61 -65.1(3) . . . . ?
N42 C2 N62 N61 58.8(4) . . . . ?
