#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320228.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_4320228
loop_
_publ_author_name
'ShengLi Guo'
'Frank Peters'
'Fabrizia Fabrizi de Biani'
'Jan W. Bats'
'Eberhardt Herdtweck'
'Piero Zanello'
'Matthias Wagner'
_publ_contact_author_address
;
 Institut für Organische Chemie
 Universität Frankfurt
 Marie-Curie-Strasse 11
 D-60439 Frankfurt am Main
 Germany
;
_publ_contact_author_email       bats@chemie.uni-frankfurt.de
_publ_contact_author_fax         '+49 69 79829128'
_publ_contact_author_name        'Jan W. Bats'
_publ_contact_author_phone       '+49 69 79829124'
_publ_section_title
;
 Electronic Communication in Oligometallic Complexes with Ferrocene-Based
 Tris(1-pyrazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4928
_journal_page_last               4936
_journal_paper_doi               10.1021/ic001199j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C80 H108 B2 Cu Fe2 N12 , 2(C7 H8)'
_chemical_formula_sum            'C94 H124 B2 Cu Fe2 N12'
_chemical_formula_weight         1618.91
_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-96
_cell_angle_alpha                96.530(9)
_cell_angle_beta                 101.598(11)
_cell_angle_gamma                102.849(9)
_cell_formula_units_Z            1
_cell_length_a                   10.541(4)
_cell_length_b                   13.099(5)
_cell_length_c                   16.609(7)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2159.9(15)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'CIF in SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      136(2)
_diffrn_measurement_device       SIEMENS_SMART
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.2388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10307
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   'numerical (SHELXTL, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       thin_rod
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.509
_refine_ls_R_factor_all          0.2695
_refine_ls_R_factor_gt           0.1482
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.06P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                3658
_reflns_number_total             7197
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic001199j_2.cif
_cod_data_source_block           3Cym-Cu.2C7H8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.06P)^2^] 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^)+(0.06P)^2^] 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        2159.7(15)
_cod_database_code               4320228
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
Cu Cu 0.0000 0.0000 0.0000 0.0186(6) Uani 1 d S .
Fe Fe 0.63530(17) 0.15863(13) 0.21476(10) 0.0211(5) Uani 1 d . .
C11 C 0.5517(11) 0.2508(9) 0.1385(6) 0.018(3) Uani 1 d . .
H11 H 0.5174 0.3068 0.1559 0.022 Uiso 1 calc R .
C28 C 0.1944(12) 0.3902(9) 0.3624(7) 0.024(3) Uani 1 d . .
H28 H 0.1306 0.4098 0.3191 0.029 Uiso 1 calc R .
N2 N 0.1425(9) 0.0744(6) -0.0497(5) 0.018(2) Uani 1 d . .
C33 C 0.1615(12) 0.4200(10) 0.4478(6) 0.030(3) Uani 1 d . .
H33B H 0.0693 0.3850 0.4457 0.036 Uiso 1 calc R .
H33A H 0.2188 0.3959 0.4911 0.036 Uiso 1 calc R .
C29 C 0.3347(12) 0.4510(10) 0.3613(7) 0.036(4) Uani 1 d . .
H29B H 0.3990 0.4255 0.3990 0.043 Uiso 1 calc R .
H29A H 0.3486 0.4356 0.3056 0.043 Uiso 1 calc R .
N3 N 0.2406(9) 0.1581(6) 0.1435(5) 0.016(2) Uani 1 d . .
N1 N 0.2706(9) 0.1157(6) -0.0040(5) 0.019(2) Uani 1 d . .
C18 C 0.7726(12) 0.1106(9) 0.2964(7) 0.029(3) Uani 1 d . .
H18 H 0.8432 0.0854 0.2836 0.035 Uiso 1 calc R .
C32 C 0.1833(12) 0.5413(10) 0.4687(7) 0.036(4) Uani 1 d . .
H32B H 0.1212 0.5644 0.4277 0.044 Uiso 1 calc R .
H32A H 0.1656 0.5594 0.5229 0.044 Uiso 1 calc R .
C14 C 0.5698(11) 0.0839(8) 0.0926(6) 0.016(3) Uani 1 d . .
H14 H 0.5493 0.0111 0.0744 0.019 Uiso 1 calc R .
C12 C 0.6834(13) 0.2589(9) 0.1342(7) 0.030(3) Uani 1 d . .
H12 H 0.7517 0.3212 0.1474 0.036 Uiso 1 calc R .
C38 C 0.287(2) -0.5778(12) 0.0317(10) 0.081(6) Uani 1 d . .
H38B H 0.2601 -0.6420 -0.0095 0.097 Uiso 1 calc R .
H38A H 0.3742 -0.5742 0.0658 0.097 Uiso 1 calc R .
N5 N 0.2631(9) -0.0220(6) 0.0901(5) 0.017(2) Uani 1 d . .
C20 C 0.3046(12) 0.2058(9) -0.2051(7) 0.029(3) Uani 1 d . .
H20B H 0.2580 0.1562 -0.2559 0.035 Uiso 1 calc R .
H20A H 0.3997 0.2130 -0.1995 0.035 Uiso 1 calc R .
C23 C 0.0981(14) 0.4162(9) -0.2515(7) 0.038(4) Uani 1 d . .
H23B H 0.0024 0.4081 -0.2687 0.045 Uiso 1 calc R .
H23A H 0.1313 0.4667 -0.1999 0.045 Uiso 1 calc R .
C34 C 0.2490(12) -0.2801(8) 0.1647(7) 0.023(3) Uani 1 d . .
H34B H 0.1868 -0.2919 0.2005 0.028 Uiso 1 calc R .
H34A H 0.3387 -0.2650 0.1996 0.028 Uiso 1 calc R .
C7 C 0.1184(12) -0.1709(9) 0.0764(7) 0.023(3) Uani 1 d . .
H7 H 0.0384 -0.2233 0.0599 0.027 Uiso 1 calc R .
C9 C 0.3233(11) -0.0860(8) 0.1337(7) 0.020(3) Uani 1 d . .
H9 H 0.4115 -0.0672 0.1646 0.023 Uiso 1 calc R .
C3 C 0.3450(12) 0.1676(8) -0.0526(6) 0.020(3) Uani 1 d . .
H3 H 0.4352 0.2032 -0.0359 0.024 Uiso 1 calc R .
C36 C 0.3233(14) -0.3757(9) 0.0510(7) 0.039(4) Uani 1 d . .
H36B H 0.4122 -0.3629 0.0866 0.046 Uiso 1 calc R .
H36A H 0.3209 -0.3161 0.0215 0.046 Uiso 1 calc R .
C10 C 0.4770(11) 0.1430(8) 0.1122(6) 0.017(3) Uani 1 d . .
C1 C 0.1395(11) 0.0992(7) -0.1270(7) 0.020(3) Uani 1 d . .
H1 H 0.0644 0.0793 -0.1712 0.024 Uiso 1 calc R .
C8 C 0.2339(12) -0.1845(8) 0.1257(6) 0.022(3) Uani 1 d . .
C5 C 0.1795(11) 0.2231(8) 0.2573(6) 0.018(3) Uani 1 d . .
C22 C 0.1236(12) 0.3079(9) -0.2345(7) 0.033(3) Uani 1 d . .
H22B H 0.0788 0.2540 -0.2831 0.040 Uiso 1 calc R .
H22A H 0.0870 0.2874 -0.1880 0.040 Uiso 1 calc R .
C4 C 0.0720(12) 0.1814(8) 0.1881(7) 0.027(3) Uani 1 d . .
H4 H -0.0158 0.1813 0.1895 0.033 Uiso 1 calc R .
C24 C 0.1629(13) 0.4607(9) -0.3170(7) 0.035(3) Uani 1 d . .
H24B H 0.1493 0.5310 -0.3208 0.042 Uiso 1 calc R .
H24A H 0.1207 0.4160 -0.3706 0.042 Uiso 1 calc R .
C19 C 0.6430(12) 0.0482(9) 0.2926(7) 0.029(3) Uani 1 d . .
H19 H 0.6131 -0.0250 0.2759 0.035 Uiso 1 calc R .
C13 C 0.6967(12) 0.1546(9) 0.1056(6) 0.024(3) Uani 1 d . .
H13 H 0.7746 0.1372 0.0973 0.029 Uiso 1 calc R .
C16 C 0.6484(14) 0.2217(9) 0.3373(7) 0.035(3) Uani 1 d . .
H16 H 0.6229 0.2822 0.3555 0.042 Uiso 1 calc R .
C2 C 0.2637(11) 0.1582(8) -0.1307(7) 0.018(3) Uani 1 d . .
C6 C 0.2876(12) 0.2067(8) 0.2260(6) 0.024(3) Uani 1 d . .
H6 H 0.3765 0.2253 0.2555 0.029 Uiso 1 calc R .
C26 C 0.3376(12) 0.3606(9) -0.2833(7) 0.028(3) Uani 1 d . .
H26B H 0.4333 0.3679 -0.2684 0.033 Uiso 1 calc R .
H26A H 0.3011 0.3107 -0.3350 0.033 Uiso 1 calc R .
C35 C 0.2244(13) -0.3842(9) 0.1021(7) 0.034(3) Uani 1 d . .
H35 H 0.1367 -0.3945 0.0643 0.040 Uiso 1 calc R .
C25 C 0.3124(12) 0.4676(9) -0.2973(7) 0.032(3) Uani 1 d . .
H25B H 0.3495 0.4902 -0.3432 0.038 Uiso 1 calc R .
H25A H 0.3569 0.5200 -0.2478 0.038 Uiso 1 calc R .
C31 C 0.3279(14) 0.5989(10) 0.4692(8) 0.046(4) Uani 1 d . .
H31B H 0.3388 0.6750 0.4811 0.055 Uiso 1 calc R .
H31A H 0.3894 0.5797 0.5132 0.055 Uiso 1 calc R .
C15 C 0.5665(13) 0.1161(10) 0.3187(7) 0.033(3) Uani 1 d . .
H15 H 0.4781 0.0954 0.3230 0.040 Uiso 1 calc R .
C21 C 0.2755(12) 0.3154(8) -0.2145(7) 0.023(3) Uani 1 d . .
H21 H 0.3173 0.3639 -0.1618 0.028 Uiso 1 calc R .
C17 C 0.7762(12) 0.2188(10) 0.3231(7) 0.033(3) Uani 1 d . .
H17 H 0.8490 0.2768 0.3300 0.039 Uiso 1 calc R .
C27 C 0.1758(12) 0.2687(9) 0.3438(6) 0.024(3) Uani 1 d . .
H27B H 0.2452 0.2503 0.3831 0.029 Uiso 1 calc R .
H27A H 0.0905 0.2344 0.3543 0.029 Uiso 1 calc R .
C40 C 0.2169(15) -0.4803(9) 0.1475(8) 0.042(4) Uani 1 d . .
H40B H 0.1455 -0.4857 0.1769 0.050 Uiso 1 calc R .
H40A H 0.3004 -0.4714 0.1881 0.050 Uiso 1 calc R .
C30 C 0.3623(16) 0.5706(11) 0.3859(8) 0.059(5) Uani 1 d . .
H30B H 0.3094 0.5986 0.3431 0.071 Uiso 1 calc R .
H30A H 0.4560 0.6029 0.3900 0.071 Uiso 1 calc R .
B B 0.3161(13) 0.1002(9) 0.0872(8) 0.019(3) Uani 1 d . .
C39 C 0.1904(17) -0.5817(11) 0.0839(8) 0.060(5) Uani 1 d . .
H39B H 0.1918 -0.6412 0.1135 0.073 Uiso 1 calc R .
H39A H 0.1015 -0.5944 0.0483 0.073 Uiso 1 calc R .
C37 C 0.2938(19) -0.4795(11) -0.0129(8) 0.073(6) Uani 1 d . .
H37B H 0.2095 -0.4878 -0.0526 0.088 Uiso 1 calc R .
H37A H 0.3637 -0.4745 -0.0435 0.088 Uiso 1 calc R .
N6 N 0.1344(10) -0.0738(7) 0.0549(5) 0.022(2) Uani 1 d . .
N4 N 0.1056(9) 0.1418(7) 0.1204(5) 0.020(2) Uani 1 d . .
C47 C 0.787(3) 0.046(2) 0.6567(16) 0.180(12) Uiso 1 d D .
C44 C 0.898(5) 0.113(3) 0.525(2) 0.35(3) Uiso 1 d D .
C43 C 0.776(4) 0.125(3) 0.534(2) 0.49(5) Uiso 1 d D .
C41 C 0.593(3) 0.118(3) 0.598(2) 0.29(2) Uiso 1 d D .
C46 C 0.893(4) 0.020(3) 0.641(2) 0.29(2) Uiso 1 d D .
C42 C 0.714(4) 0.095(2) 0.594(2) 0.45(4) Uiso 1 d D .
C45 C 0.957(5) 0.052(4) 0.575(3) 1.5(3) Uiso 1 d 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'
Fe Fe 0.3463 0.8444 '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
N2 Cu N2 179.998(2) 2 . ?
N2 Cu N6 86.9(4) 2 2 ?
N2 Cu N6 93.1(4) . 2 ?
N2 Cu N6 93.1(4) 2 . ?
N2 Cu N6 86.9(4) . . ?
N6 Cu N6 180.0 2 . ?
N2 Cu N4 96.0(3) 2 . ?
N2 Cu N4 84.0(3) . . ?
N6 Cu N4 95.9(3) 2 . ?
N6 Cu N4 84.1(3) . . ?
N2 Cu N4 84.0(3) 2 2 ?
N2 Cu N4 96.0(3) . 2 ?
N6 Cu N4 84.1(3) 2 2 ?
N6 Cu N4 95.9(3) . 2 ?
N4 Cu N4 180.0 . 2 ?
C18 Fe C17 41.0(4) . . ?
C18 Fe C12 123.8(5) . . ?
C17 Fe C12 105.0(5) . . ?
C18 Fe C13 106.1(5) . . ?
C17 Fe C13 118.0(5) . . ?
C12 Fe C13 41.4(4) . . ?
C18 Fe C19 40.5(4) . . ?
C17 Fe C19 68.4(5) . . ?
C12 Fe C19 162.0(5) . . ?
C13 Fe C19 125.5(5) . . ?
C18 Fe C11 160.4(4) . . ?
C17 Fe C11 123.7(5) . . ?
C12 Fe C11 39.6(4) . . ?
C13 Fe C11 68.1(4) . . ?
C19 Fe C11 157.8(5) . . ?
C18 Fe C14 120.6(4) . . ?
C17 Fe C14 154.0(5) . . ?
C12 Fe C14 68.1(4) . . ?
C13 Fe C14 40.2(4) . . ?
C19 Fe C14 110.0(4) . . ?
C11 Fe C14 67.8(4) . . ?
C18 Fe C16 68.0(5) . . ?
C17 Fe C16 40.5(5) . . ?
C12 Fe C16 119.0(5) . . ?
C13 Fe C16 153.6(5) . . ?
C19 Fe C16 67.6(4) . . ?
C11 Fe C16 108.4(5) . . ?
C14 Fe C16 165.0(5) . . ?
C18 Fe C10 156.8(4) . . ?
C17 Fe C10 161.9(4) . . ?
C12 Fe C10 67.6(5) . . ?
C13 Fe C10 68.1(4) . . ?
C19 Fe C10 123.5(4) . . ?
C11 Fe C10 40.3(4) . . ?
C14 Fe C10 40.6(4) . . ?
C16 Fe C10 127.2(5) . . ?
C18 Fe C15 67.5(5) . . ?
C17 Fe C15 67.8(5) . . ?
C12 Fe C15 154.8(5) . . ?
C13 Fe C15 163.6(5) . . ?
C19 Fe C15 40.0(4) . . ?
C11 Fe C15 122.9(5) . . ?
C14 Fe C15 128.8(5) . . ?
C16 Fe C15 39.9(4) . . ?
C10 Fe C15 111.5(5) . . ?
C12 C11 C10 109.3(10) . . ?
C12 C11 Fe 69.6(6) . . ?
C10 C11 Fe 71.2(6) . . ?
C29 C28 C27 111.9(9) . . ?
C29 C28 C33 111.0(9) . . ?
C27 C28 C33 109.2(9) . . ?
C1 N2 N1 106.7(9) . . ?
C1 N2 Cu 131.6(8) . . ?
N1 N2 Cu 121.6(6) . . ?
C32 C33 C28 110.0(10) . . ?
C30 C29 C28 114.2(10) . . ?
N4 N3 C6 110.2(9) . . ?
N4 N3 B 120.2(8) . . ?
C6 N3 B 127.8(9) . . ?
N2 N1 C3 108.9(8) . . ?
N2 N1 B 122.5(9) . . ?
C3 N1 B 128.6(9) . . ?
C19 C18 C17 108.2(11) . . ?
C19 C18 Fe 70.4(7) . . ?
C17 C18 Fe 69.6(6) . . ?
C31 C32 C33 110.6(10) . . ?
C13 C14 C10 108.7(9) . . ?
C13 C14 Fe 69.4(6) . . ?
C10 C14 Fe 70.8(6) . . ?
C11 C12 C13 108.4(11) . . ?
C11 C12 Fe 70.7(7) . . ?
C13 C12 Fe 69.5(6) . . ?
C39 C38 C37 110.4(12) . . ?
C9 N5 N6 109.3(8) . . ?
C9 N5 B 129.4(9) . . ?
N6 N5 B 120.7(9) . . ?
C2 C20 C21 115.0(9) . . ?
C24 C23 C22 114.0(10) . . ?
C8 C34 C35 115.1(9) . . ?
N6 C7 C8 112.7(10) . . ?
N5 C9 C8 109.9(9) . . ?
N1 C3 C2 108.4(10) . . ?
C35 C36 C37 110.5(11) . . ?
C11 C10 C14 106.5(9) . . ?
C11 C10 B 126.5(9) . . ?
C14 C10 B 125.5(9) . . ?
C11 C10 Fe 68.5(6) . . ?
C14 C10 Fe 68.6(6) . . ?
B C10 Fe 138.7(8) . . ?
N2 C1 C2 110.4(10) . . ?
C7 C8 C9 102.3(10) . . ?
C7 C8 C34 126.6(11) . . ?
C9 C8 C34 130.9(10) . . ?
C6 C5 C4 102.1(9) . . ?
C6 C5 C27 129.7(10) . . ?
C4 C5 C27 128.1(10) . . ?
C23 C22 C21 110.2(10) . . ?
N4 C4 C5 114.5(10) . . ?
C23 C24 C25 111.6(10) . . ?
C18 C19 C15 108.2(11) . . ?
C18 C19 Fe 69.1(7) . . ?
C15 C19 Fe 71.4(7) . . ?
C14 C13 C12 107.1(10) . . ?
C14 C13 Fe 70.5(6) . . ?
C12 C13 Fe 69.1(6) . . ?
C15 C16 C17 108.1(10) . . ?
C15 C16 Fe 70.6(6) . . ?
C17 C16 Fe 68.4(6) . . ?
C3 C2 C1 105.5(10) . . ?
C3 C2 C20 126.4(11) . . ?
C1 C2 C20 128.0(10) . . ?
N3 C6 C5 108.6(10) . . ?
C25 C26 C21 113.3(9) . . ?
C36 C35 C40 112.8(10) . . ?
C36 C35 C34 111.6(10) . . ?
C40 C35 C34 110.8(9) . . ?
C26 C25 C24 110.6(10) . . ?
C30 C31 C32 111.6(10) . . ?
C19 C15 C16 108.0(11) . . ?
C19 C15 Fe 68.6(7) . . ?
C16 C15 Fe 69.5(6) . . ?
C26 C21 C22 110.0(9) . . ?
C26 C21 C20 109.8(9) . . ?
C22 C21 C20 111.8(10) . . ?
C16 C17 C18 107.5(11) . . ?
C16 C17 Fe 71.1(6) . . ?
C18 C17 Fe 69.4(6) . . ?
C5 C27 C28 116.6(9) . . ?
C35 C40 C39 109.4(10) . . ?
C29 C30 C31 111.0(11) . . ?
N1 B N3 109.3(8) . . ?
N1 B N5 107.1(8) . . ?
N3 B N5 104.7(9) . . ?
N1 B C10 106.4(9) . . ?
N3 B C10 114.9(9) . . ?
N5 B C10 114.2(9) . . ?
C38 C39 C40 114.0(13) . . ?
C38 C37 C36 111.0(11) . . ?
C7 N6 N5 105.8(9) . . ?
C7 N6 Cu 131.1(8) . . ?
N5 N6 Cu 122.3(7) . . ?
C4 N4 N3 104.5(9) . . ?
C4 N4 Cu 136.5(8) . . ?
N3 N4 Cu 113.3(6) . . ?
C46 C47 C42 116(3) . . ?
C45 C44 C43 117(4) . . ?
C42 C43 C44 127(4) . . ?
C47 C46 C45 125(4) . . ?
C43 C42 C41 120(4) . . ?
C43 C42 C47 116(4) . . ?
C41 C42 C47 124(4) . . ?
C44 C45 C46 117(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
Cu N2 1.979(9) 2 ?
Cu N2 1.979(9) . ?
Cu N6 2.016(9) 2 ?
Cu N6 2.016(9) . ?
Cu N4 2.455(8) . ?
Cu N4 2.455(8) 2 ?
Fe C18 2.034(12) . ?
Fe C17 2.036(10) . ?
Fe C12 2.037(12) . ?
Fe C13 2.043(10) . ?
Fe C19 2.051(12) . ?
Fe C11 2.052(11) . ?
Fe C14 2.057(9) . ?
Fe C16 2.073(11) . ?
Fe C10 2.087(11) . ?
Fe C15 2.088(11) . ?
C11 C12 1.386(15) . ?
C11 C10 1.425(14) . ?
C28 C29 1.521(16) . ?
C28 C27 1.547(15) . ?
C28 C33 1.555(14) . ?
N2 C1 1.355(13) . ?
N2 N1 1.365(11) . ?
C33 C32 1.542(16) . ?
C29 C30 1.520(17) . ?
N3 N4 1.358(11) . ?
N3 C6 1.385(12) . ?
N3 B 1.577(14) . ?
N1 C3 1.369(13) . ?
N1 B 1.544(14) . ?
C18 C19 1.413(16) . ?
C18 C17 1.426(15) . ?
C32 C31 1.541(17) . ?
C14 C13 1.408(15) . ?
C14 C10 1.437(14) . ?
C12 C13 1.441(15) . ?
C38 C39 1.46(2) . ?
C38 C37 1.553(19) . ?
N5 C9 1.349(13) . ?
N5 N6 1.351(12) . ?
N5 B 1.584(14) . ?
C20 C2 1.541(15) . ?
C20 C21 1.551(14) . ?
C23 C24 1.503(15) . ?
C23 C22 1.546(15) . ?
C34 C8 1.498(14) . ?
C34 C35 1.556(14) . ?
C7 N6 1.344(13) . ?
C7 C8 1.383(14) . ?
C9 C8 1.392(14) . ?
C3 C2 1.378(14) . ?
C36 C35 1.465(16) . ?
C36 C37 1.555(16) . ?
C10 B 1.614(17) . ?
C1 C2 1.382(15) . ?
C5 C6 1.391(15) . ?
C5 C4 1.401(14) . ?
C5 C27 1.504(13) . ?
C22 C21 1.546(15) . ?
C4 N4 1.331(12) . ?
C24 C25 1.524(16) . ?
C19 C15 1.415(15) . ?
C16 C15 1.420(16) . ?
C16 C17 1.422(17) . ?
C26 C25 1.517(15) . ?
C26 C21 1.538(14) . ?
C35 C40 1.533(15) . ?
C31 C30 1.527(16) . ?
C40 C39 1.536(16) . ?
C47 C46 1.31(3) . ?
C47 C42 1.46(4) . ?
C44 C45 1.37(4) . ?
C44 C43 1.37(4) . ?
C43 C42 1.34(4) . ?
C41 C42 1.39(4) . ?
C46 C45 1.44(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
C18 Fe C11 C12 37.8(16) . . . . ?
C17 Fe C11 C12 71.5(8) . . . . ?
C13 Fe C11 C12 -38.4(7) . . . . ?
C19 Fe C11 C12 -170.8(11) . . . . ?
C14 Fe C11 C12 -81.9(7) . . . . ?
C16 Fe C11 C12 113.6(7) . . . . ?
C10 Fe C11 C12 -119.9(9) . . . . ?
C15 Fe C11 C12 155.2(7) . . . . ?
C18 Fe C11 C10 157.7(12) . . . . ?
C17 Fe C11 C10 -168.5(6) . . . . ?
C12 Fe C11 C10 119.9(9) . . . . ?
C13 Fe C11 C10 81.5(6) . . . . ?
C19 Fe C11 C10 -50.9(14) . . . . ?
C14 Fe C11 C10 38.0(6) . . . . ?
C16 Fe C11 C10 -126.4(7) . . . . ?
C15 Fe C11 C10 -84.8(7) . . . . ?
N6 Cu N2 C1 -40.9(9) 2 . . . ?
N6 Cu N2 C1 139.1(9) . . . . ?
N4 Cu N2 C1 -136.6(9) . . . . ?
N4 Cu N2 C1 43.4(9) 2 . . . ?
N6 Cu N2 N1 136.1(7) 2 . . . ?
N6 Cu N2 N1 -43.9(7) . . . . ?
N4 Cu N2 N1 40.5(7) . . . . ?
N4 Cu N2 N1 -139.5(7) 2 . . . ?
C29 C28 C33 C32 54.6(13) . . . . ?
C27 C28 C33 C32 178.4(10) . . . . ?
C27 C28 C29 C30 -175.4(10) . . . . ?
C33 C28 C29 C30 -53.1(14) . . . . ?
C1 N2 N1 C3 1.3(10) . . . . ?
Cu N2 N1 C3 -176.4(6) . . . . ?
C1 N2 N1 B -177.5(8) . . . . ?
Cu N2 N1 B 4.8(11) . . . . ?
C17 Fe C18 C19 119.0(11) . . . . ?
C12 Fe C18 C19 -168.1(7) . . . . ?
C13 Fe C18 C19 -126.5(7) . . . . ?
C11 Fe C18 C19 163.8(12) . . . . ?
C14 Fe C18 C19 -85.4(8) . . . . ?
C16 Fe C18 C19 80.8(7) . . . . ?
C10 Fe C18 C19 -54.7(15) . . . . ?
C15 Fe C18 C19 37.5(7) . . . . ?
C12 Fe C18 C17 72.8(9) . . . . ?
C13 Fe C18 C17 114.5(8) . . . . ?
C19 Fe C18 C17 -119.0(11) . . . . ?
C11 Fe C18 C17 44.8(17) . . . . ?
C14 Fe C18 C17 155.6(7) . . . . ?
C16 Fe C18 C17 -38.2(7) . . . . ?
C10 Fe C18 C17 -173.8(10) . . . . ?
C15 Fe C18 C17 -81.5(8) . . . . ?
C28 C33 C32 C31 -57.2(13) . . . . ?
C18 Fe C14 C13 -78.3(8) . . . . ?
C17 Fe C14 C13 -40.2(13) . . . . ?
C12 Fe C14 C13 39.0(7) . . . . ?
C19 Fe C14 C13 -121.8(7) . . . . ?
C11 Fe C14 C13 81.9(7) . . . . ?
C16 Fe C14 C13 160.1(16) . . . . ?
C10 Fe C14 C13 119.6(9) . . . . ?
C15 Fe C14 C13 -162.9(7) . . . . ?
C18 Fe C14 C10 162.1(6) . . . . ?
C17 Fe C14 C10 -159.8(10) . . . . ?
C12 Fe C14 C10 -80.6(7) . . . . ?
C13 Fe C14 C10 -119.6(9) . . . . ?
C19 Fe C14 C10 118.6(7) . . . . ?
C11 Fe C14 C10 -37.7(6) . . . . ?
C16 Fe C14 C10 40.5(19) . . . . ?
C15 Fe C14 C10 77.5(8) . . . . ?
C10 C11 C12 C13 -0.8(13) . . . . ?
Fe C11 C12 C13 59.5(7) . . . . ?
C10 C11 C12 Fe -60.4(8) . . . . ?
C18 Fe C12 C11 -165.7(6) . . . . ?
C17 Fe C12 C11 -125.2(7) . . . . ?
C13 Fe C12 C11 119.2(10) . . . . ?
C19 Fe C12 C11 168.7(13) . . . . ?
C14 Fe C12 C11 81.3(7) . . . . ?
C16 Fe C12 C11 -84.0(8) . . . . ?
C10 Fe C12 C11 37.3(6) . . . . ?
C15 Fe C12 C11 -55.7(14) . . . . ?
C18 Fe C12 C13 75.1(8) . . . . ?
C17 Fe C12 C13 115.6(7) . . . . ?
C19 Fe C12 C13 49.5(18) . . . . ?
C11 Fe C12 C13 -119.2(10) . . . . ?
C14 Fe C12 C13 -37.9(6) . . . . ?
C16 Fe C12 C13 156.8(7) . . . . ?
C10 Fe C12 C13 -81.9(7) . . . . ?
C15 Fe C12 C13 -174.8(10) . . . . ?
N6 N5 C9 C8 1.8(12) . . . . ?
B N5 C9 C8 172.6(10) . . . . ?
N2 N1 C3 C2 -0.7(11) . . . . ?
B N1 C3 C2 178.0(9) . . . . ?
C12 C11 C10 C14 1.0(12) . . . . ?
Fe C11 C10 C14 -58.4(7) . . . . ?
C12 C11 C10 B -165.1(10) . . . . ?
Fe C11 C10 B 135.5(10) . . . . ?
C12 C11 C10 Fe 59.4(8) . . . . ?
C13 C14 C10 C11 -0.9(11) . . . . ?
Fe C14 C10 C11 58.3(7) . . . . ?
C13 C14 C10 B 165.5(10) . . . . ?
Fe C14 C10 B -135.4(10) . . . . ?
C13 C14 C10 Fe -59.2(7) . . . . ?
C18 Fe C10 C11 -161.1(11) . . . . ?
C17 Fe C10 C11 32.1(18) . . . . ?
C12 Fe C10 C11 -36.7(6) . . . . ?
C13 Fe C10 C11 -81.6(7) . . . . ?
C19 Fe C10 C11 159.4(7) . . . . ?
C14 Fe C10 C11 -118.7(9) . . . . ?
C16 Fe C10 C11 73.5(8) . . . . ?
C15 Fe C10 C11 116.1(7) . . . . ?
C18 Fe C10 C14 -42.4(14) . . . . ?
C17 Fe C10 C14 150.8(15) . . . . ?
C12 Fe C10 C14 82.0(7) . . . . ?
C13 Fe C10 C14 37.2(6) . . . . ?
C19 Fe C10 C14 -81.8(7) . . . . ?
C11 Fe C10 C14 118.7(9) . . . . ?
C16 Fe C10 C14 -167.8(7) . . . . ?
C15 Fe C10 C14 -125.2(7) . . . . ?
C18 Fe C10 B 77.5(16) . . . . ?
C17 Fe C10 B -89.3(19) . . . . ?
C12 Fe C10 B -158.1(12) . . . . ?
C13 Fe C10 B 157.1(12) . . . . ?
C19 Fe C10 B 38.1(12) . . . . ?
C11 Fe C10 B -121.4(13) . . . . ?
C14 Fe C10 B 119.9(13) . . . . ?
C16 Fe C10 B -47.9(13) . . . . ?
C15 Fe C10 B -5.3(12) . . . . ?
N1 N2 C1 C2 -1.4(10) . . . . ?
Cu N2 C1 C2 176.0(7) . . . . ?
N6 C7 C8 C9 0.7(12) . . . . ?
N6 C7 C8 C34 176.1(10) . . . . ?
N5 C9 C8 C7 -1.4(12) . . . . ?
N5 C9 C8 C34 -176.6(10) . . . . ?
C35 C34 C8 C7 63.2(15) . . . . ?
C35 C34 C8 C9 -122.8(13) . . . . ?
C24 C23 C22 C21 53.5(13) . . . . ?
C6 C5 C4 N4 0.5(13) . . . . ?
C27 C5 C4 N4 -176.9(10) . . . . ?
C22 C23 C24 C25 -54.0(14) . . . . ?
C17 C18 C19 C15 -1.4(13) . . . . ?
Fe C18 C19 C15 -61.0(8) . . . . ?
C17 C18 C19 Fe 59.6(8) . . . . ?
C17 Fe C19 C18 -38.1(7) . . . . ?
C12 Fe C19 C18 33.6(18) . . . . ?
C13 Fe C19 C18 71.7(8) . . . . ?
C11 Fe C19 C18 -165.7(10) . . . . ?
C14 Fe C19 C18 114.1(7) . . . . ?
C16 Fe C19 C18 -81.9(8) . . . . ?
C10 Fe C19 C18 157.3(6) . . . . ?
C15 Fe C19 C18 -118.8(10) . . . . ?
C18 Fe C19 C15 118.8(10) . . . . ?
C17 Fe C19 C15 80.7(8) . . . . ?
C12 Fe C19 C15 152.4(14) . . . . ?
C13 Fe C19 C15 -169.5(7) . . . . ?
C11 Fe C19 C15 -46.9(14) . . . . ?
C14 Fe C19 C15 -127.1(7) . . . . ?
C16 Fe C19 C15 36.9(7) . . . . ?
C10 Fe C19 C15 -83.9(8) . . . . ?
C10 C14 C13 C12 0.4(12) . . . . ?
Fe C14 C13 C12 -59.7(7) . . . . ?
C10 C14 C13 Fe 60.1(7) . . . . ?
C11 C12 C13 C14 0.3(12) . . . . ?
Fe C12 C13 C14 60.6(7) . . . . ?
C11 C12 C13 Fe -60.3(8) . . . . ?
C18 Fe C13 C14 118.7(7) . . . . ?
C17 Fe C13 C14 161.3(6) . . . . ?
C12 Fe C13 C14 -118.0(10) . . . . ?
C19 Fe C13 C14 78.8(8) . . . . ?
C11 Fe C13 C14 -81.1(7) . . . . ?
C16 Fe C13 C14 -168.6(10) . . . . ?
C10 Fe C13 C14 -37.6(6) . . . . ?
C15 Fe C13 C14 54.2(19) . . . . ?
C18 Fe C13 C12 -123.3(7) . . . . ?
C17 Fe C13 C12 -80.7(8) . . . . ?
C19 Fe C13 C12 -163.2(7) . . . . ?
C11 Fe C13 C12 36.9(7) . . . . ?
C14 Fe C13 C12 118.0(10) . . . . ?
C16 Fe C13 C12 -50.6(13) . . . . ?
C10 Fe C13 C12 80.4(7) . . . . ?
C15 Fe C13 C12 172.2(15) . . . . ?
C18 Fe C16 C15 -80.8(8) . . . . ?
C17 Fe C16 C15 -119.6(10) . . . . ?
C12 Fe C16 C15 161.7(7) . . . . ?
C13 Fe C16 C15 -162.6(9) . . . . ?
C19 Fe C16 C15 -37.0(7) . . . . ?
C11 Fe C16 C15 119.7(7) . . . . ?
C14 Fe C16 C15 47(2) . . . . ?
C10 Fe C16 C15 78.9(8) . . . . ?
C18 Fe C16 C17 38.7(7) . . . . ?
C12 Fe C16 C17 -78.8(8) . . . . ?
C13 Fe C16 C17 -43.1(14) . . . . ?
C19 Fe C16 C17 82.6(8) . . . . ?
C11 Fe C16 C17 -120.7(7) . . . . ?
C14 Fe C16 C17 166.4(15) . . . . ?
C10 Fe C16 C17 -161.5(7) . . . . ?
C15 Fe C16 C17 119.6(10) . . . . ?
N1 C3 C2 C1 -0.2(11) . . . . ?
N1 C3 C2 C20 179.0(9) . . . . ?
N2 C1 C2 C3 1.0(11) . . . . ?
N2 C1 C2 C20 -178.2(9) . . . . ?
C21 C20 C2 C3 -94.4(13) . . . . ?
C21 C20 C2 C1 84.6(13) . . . . ?
N4 N3 C6 C5 -0.4(12) . . . . ?
B N3 C6 C5 -164.9(10) . . . . ?
C4 C5 C6 N3 -0.1(12) . . . . ?
C27 C5 C6 N3 177.3(10) . . . . ?
C37 C36 C35 C40 56.3(14) . . . . ?
C37 C36 C35 C34 -178.2(11) . . . . ?
C8 C34 C35 C36 63.7(14) . . . . ?
C8 C34 C35 C40 -169.7(11) . . . . ?
C21 C26 C25 C24 -56.1(13) . . . . ?
C23 C24 C25 C26 53.8(13) . . . . ?
C33 C32 C31 C30 57.6(14) . . . . ?
C18 C19 C15 C16 1.1(13) . . . . ?
Fe C19 C15 C16 -58.4(8) . . . . ?
C18 C19 C15 Fe 59.5(8) . . . . ?
C17 C16 C15 C19 -0.4(13) . . . . ?
Fe C16 C15 C19 57.9(8) . . . . ?
C17 C16 C15 Fe -58.3(8) . . . . ?
C18 Fe C15 C19 -38.0(7) . . . . ?
C17 Fe C15 C19 -82.5(8) . . . . ?
C12 Fe C15 C19 -160.3(11) . . . . ?
C13 Fe C15 C19 32(2) . . . . ?
C11 Fe C15 C19 160.8(7) . . . . ?
C14 Fe C15 C19 74.0(8) . . . . ?
C16 Fe C15 C19 -120.1(11) . . . . ?
C10 Fe C15 C19 117.0(7) . . . . ?
C18 Fe C15 C16 82.1(8) . . . . ?
C17 Fe C15 C16 37.6(7) . . . . ?
C12 Fe C15 C16 -40.3(15) . . . . ?
C13 Fe C15 C16 151.9(15) . . . . ?
C19 Fe C15 C16 120.1(11) . . . . ?
C11 Fe C15 C16 -79.1(9) . . . . ?
C14 Fe C15 C16 -165.9(7) . . . . ?
C10 Fe C15 C16 -122.9(8) . . . . ?
C25 C26 C21 C22 55.9(13) . . . . ?
C25 C26 C21 C20 179.4(10) . . . . ?
C23 C22 C21 C26 -52.6(12) . . . . ?
C23 C22 C21 C20 -174.8(9) . . . . ?
C2 C20 C21 C26 172.4(9) . . . . ?
C2 C20 C21 C22 -65.2(12) . . . . ?
C15 C16 C17 C18 -0.5(13) . . . . ?
Fe C16 C17 C18 -60.2(8) . . . . ?
C15 C16 C17 Fe 59.7(8) . . . . ?
C19 C18 C17 C16 1.2(13) . . . . ?
Fe C18 C17 C16 61.3(8) . . . . ?
C19 C18 C17 Fe -60.1(8) . . . . ?
C18 Fe C17 C16 -117.9(11) . . . . ?
C12 Fe C17 C16 117.4(7) . . . . ?
C13 Fe C17 C16 159.9(7) . . . . ?
C19 Fe C17 C16 -80.3(7) . . . . ?
C11 Fe C17 C16 78.6(8) . . . . ?
C14 Fe C17 C16 -172.0(9) . . . . ?
C10 Fe C17 C16 54.2(18) . . . . ?
C15 Fe C17 C16 -37.1(7) . . . . ?
C12 Fe C17 C18 -124.7(8) . . . . ?
C13 Fe C17 C18 -82.3(8) . . . . ?
C19 Fe C17 C18 37.6(7) . . . . ?
C11 Fe C17 C18 -163.5(7) . . . . ?
C14 Fe C17 C18 -54.1(14) . . . . ?
C16 Fe C17 C18 117.9(11) . . . . ?
C10 Fe C17 C18 172.1(13) . . . . ?
C15 Fe C17 C18 80.8(8) . . . . ?
C6 C5 C27 C28 90.2(15) . . . . ?
C4 C5 C27 C28 -93.1(14) . . . . ?
C29 C28 C27 C5 -67.1(14) . . . . ?
C33 C28 C27 C5 169.6(10) . . . . ?
C36 C35 C40 C39 -54.9(15) . . . . ?
C34 C35 C40 C39 179.1(12) . . . . ?
C28 C29 C30 C31 52.5(16) . . . . ?
C32 C31 C30 C29 -54.0(16) . . . . ?
N2 N1 B N3 -65.0(11) . . . . ?
C3 N1 B N3 116.5(11) . . . . ?
N2 N1 B N5 47.9(12) . . . . ?
C3 N1 B N5 -130.6(10) . . . . ?
N2 N1 B C10 170.3(8) . . . . ?
C3 N1 B C10 -8.1(13) . . . . ?
N4 N3 B N1 49.5(12) . . . . ?
C6 N3 B N1 -147.4(10) . . . . ?
N4 N3 B N5 -65.0(11) . . . . ?
C6 N3 B N5 98.1(11) . . . . ?
N4 N3 B C10 168.9(9) . . . . ?
C6 N3 B C10 -27.9(15) . . . . ?
C9 N5 B N1 141.2(10) . . . . ?
N6 N5 B N1 -48.8(12) . . . . ?
C9 N5 B N3 -102.8(11) . . . . ?
N6 N5 B N3 67.2(11) . . . . ?
C9 N5 B C10 23.7(15) . . . . ?
N6 N5 B C10 -166.3(9) . . . . ?
C11 C10 B N1 81.7(12) . . . . ?
C14 C10 B N1 -81.9(12) . . . . ?
Fe C10 B N1 -179.6(8) . . . . ?
C11 C10 B N3 -39.4(15) . . . . ?
C14 C10 B N3 157.0(9) . . . . ?
Fe C10 B N3 59.3(14) . . . . ?
C11 C10 B N5 -160.4(9) . . . . ?
C14 C10 B N5 35.9(15) . . . . ?
Fe C10 B N5 -61.7(14) . . . . ?
C37 C38 C39 C40 -55.1(19) . . . . ?
C35 C40 C39 C38 54.7(17) . . . . ?
C39 C38 C37 C36 54(2) . . . . ?
C35 C36 C37 C38 -55.0(18) . . . . ?
C8 C7 N6 N5 0.3(12) . . . . ?
C8 C7 N6 Cu -169.6(7) . . . . ?
C9 N5 N6 C7 -1.3(11) . . . . ?
B N5 N6 C7 -173.1(9) . . . . ?
C9 N5 N6 Cu 169.8(6) . . . . ?
B N5 N6 Cu -2.1(12) . . . . ?
N2 Cu N6 C7 30.9(9) 2 . . . ?
N2 Cu N6 C7 -149.1(9) . . . . ?
N4 Cu N6 C7 126.6(9) . . . . ?
N4 Cu N6 C7 -53.4(9) 2 . . . ?
N2 Cu N6 N5 -137.6(8) 2 . . . ?
N2 Cu N6 N5 42.4(8) . . . . ?
N4 Cu N6 N5 -41.9(8) . . . . ?
N4 Cu N6 N5 138.1(8) 2 . . . ?
C5 C4 N4 N3 -0.7(12) . . . . ?
C5 C4 N4 Cu 149.5(8) . . . . ?
C6 N3 N4 C4 0.6(11) . . . . ?
B N3 N4 C4 166.5(9) . . . . ?
C6 N3 N4 Cu -157.5(6) . . . . ?
B N3 N4 Cu 8.4(11) . . . . ?
N2 Cu N4 C4 -16.6(11) 2 . . . ?
N2 Cu N4 C4 163.4(11) . . . . ?
N6 Cu N4 C4 70.9(11) 2 . . . ?
N6 Cu N4 C4 -109.1(11) . . . . ?
N2 Cu N4 N3 131.8(7) 2 . . . ?
N2 Cu N4 N3 -48.2(7) . . . . ?
N6 Cu N4 N3 -140.8(7) 2 . . . ?
N6 Cu N4 N3 39.2(7) . . . . ?
C45 C44 C43 C42 9(4) . . . . ?
C42 C47 C46 C45 12(4) . . . . ?
C44 C43 C42 C41 176.8(17) . . . . ?
C44 C43 C42 C47 1(2) . . . . ?
C46 C47 C42 C43 -11(3) . . . . ?
C46 C47 C42 C41 173.5(18) . . . . ?
C43 C44 C45 C46 -8(4) . . . . ?
C47 C46 C45 C44 -2(5) . . . . ?
