data_global
_journal_name_full 'Dalton Trans.'
_journal_coden_cambridge 0222
_journal_year ?
_journal_volume ?
_journal_page_first ?
loop_
_publ_author_name
_publ_author_address
A.R.Barron
;Rice University, Dept. of Chemistry
6100 Main St.
Houston, TX 77005
;
J.J.Allen
;Rice University, Dept. of Chemistry
6100 Main St.
Houston, TX 77005
;
_publ_contact_author_address
;Rice University, Dept. of Chemistry
6100 Main St.
Houston, TX 77005
;
_publ_contact_author_email arb@rice.edu
_publ_contact_author_fax (713)348-5619
_publ_contact_author_phone (713)348-5610
_publ_contact_author_name 'Barron, Andrew R.'
data_mdpat3o
#TrackingRef '[Cu(MDPA)(t3o)]BF4_final.cif'
_database_code_depnum_ccdc_archive 'CCDC 733204'
_publ_section_references
;
Bruker. 2003 SMART Version 5.63 Bruker AXS Inc. Madison, WI.
Bruker. 2003 SAINT Version 6.45 Bruker AXS Inc. Madison, WI.
Sheldrick, G. M. 2008 SADABS, University of G\"ottingen, Germany.
Sheldrick, G. M. 2000 SHELXTL Version 6.14 Bruker AXS Inc.
Madison, WI.
Spek, A.L. 2003 J. Appl. Cryst. 36, 7-13.; Spek, A.L. 2008
PLATON - A Multipurpose Crystallographic Tool. Ulrecht University, The
Netherlands.
Flack, H.D. & Bernardinelli, G. Acta Cryst., 1999, A55,
908-915.
Flack, H.D. & Bernardinelli, G.J. Appl. Cryst., 2000, 33,
1143-1148.
Clegg, W. Acta Cryst. 2003, E59, e2-e5.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_formula_moiety 'C27 H35 Cu N3, B F4'
_chemical_formula_sum 'C27 H35 B Cu F4 N3'
_chemical_compound_source 'synthesized by the authors'
_chemical_properties_physical air-sensitive
_exptl_crystal_recrystallization_method
'cooled soln in MeOH to 261 K for several days'
_chemical_melting_point 397
_exptl_crystal_description prism
_exptl_crystal_colour colorless
_diffrn_ambient_temperature 298(2)
_diffrn_ambient_pressure 101.33
_chemical_formula_weight 551.93
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'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_int_tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 9.943(2)
_cell_length_b 21.275(4)
_cell_length_c 13.874(3)
_cell_angle_alpha 90.00
_cell_angle_beta 107.19(3)
_cell_angle_gamma 90.00
_cell_volume 2803.8(11)
_cell_formula_units_Z 4
_cell_measurement_temperature 298(2)
_cell_measurement_reflns_used 3059
_cell_measurement_theta_min 2.34
_cell_measurement_theta_max 17.80
_exptl_crystal_size_max 0.54
_exptl_crystal_size_mid 0.32
_exptl_crystal_size_min 0.27
_exptl_crystal_density_diffrn 1.308
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1152
_exptl_absorpt_coefficient_mu 0.825
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.746
_exptl_absorpt_correction_T_max 0.961
_exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2003)'
_exptl_special_details
;
?
;
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed tube'
_diffrn_source_type 'Bruker SMART CCD'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker CCD area detector'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% .
_diffrn_reflns_number 68486
_diffrn_reflns_av_R_equivalents 0.0885
_diffrn_reflns_av_sigmaI/netI 0.0972
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -28
_diffrn_reflns_limit_k_max 28
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min 1.54
_diffrn_reflns_theta_max 29.17
_reflns_number_total 13982
_reflns_number_gt 6381
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'SMART v5.630 (Bruker-AXS 2003)'
_computing_cell_refinement 'SMART v5.630 (Bruker-AXS 2003)'
_computing_data_reduction 'Bruker SAINT+ v6.45 (Bruker-AXS 2003)'
_computing_structure_solution 'SHELXTL v6.14 (Sheldrick, 2000)'
_computing_structure_refinement 'SHELXTL v6.14'
_computing_molecular_graphics 'SHELXTL v6.14'
_computing_publication_material 'SHELXTL v6.14'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Use of the SQUEEZE function in the program PLATON (Spek, 2003) revealed
solvent access. voids, details of which are given below. Subsequent refinement
of data corrected for these voids led to convergence. Some disorder is present
in C(23) of conformer #1, which required treatment of the atom as having
approximately isotropic behavior (ISOR), with rigid bond restraints (DELU) for
carbon atoms C(21)-C(24), as well as a fixed distance restraint for the
Cu(1)-C(23) bond distance (DFIX = 2.010). Furthermore, BUMP and DAMP
restraints were used for final refinement cycles. Refinement for the chiral
structure was performed using TWIN and BASF instructions as previously
described (Flack, 2000).
SHELXTL weighting scheme: 0.0926, 0.
;
_platon_squeeze_details
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.437 0.000 0.660 8 0 ' '
2 0.562 0.500 0.340 8 0 ' '
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary heavy
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.45(2)
_refine_ls_number_reflns 13982
_refine_ls_number_parameters 650
_refine_ls_number_restraints 16
_refine_ls_R_factor_all 0.1712
_refine_ls_R_factor_gt 0.0937
_refine_ls_wR_factor_ref 0.2350
_refine_ls_wR_factor_gt 0.2139
_refine_ls_goodness_of_fit_ref 1.235
_refine_ls_restrained_S_all 1.240
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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 -1.10200(9) 0.13219(4) -1.06197(6) 0.0682(3) Uani 1 1 d D . .
N1 N -0.7917(6) 0.1229(3) -0.9160(3) 0.0633(16) Uani 1 1 d . . .
N2 N -1.0226(6) 0.1505(3) -0.9173(4) 0.0675(19) Uani 1 1 d . . .
N3 N -0.9218(6) 0.1420(3) -1.0872(4) 0.0628(15) Uani 1 1 d . . .
C1 C -0.8959(6) 0.1332(4) -0.8654(4) 0.0557(15) Uani 1 1 d . . .
C2 C -0.8601(7) 0.1225(4) -0.7619(5) 0.0697(19) Uani 1 1 d . . .
H2A H -0.7738 0.1047 -0.7276 0.084 Uiso 1 1 calc R . .
C3 C -0.9519(9) 0.1381(5) -0.7130(5) 0.081(2) Uani 1 1 d . . .
H3A H -0.9278 0.1339 -0.6433 0.097 Uiso 1 1 calc R . .
C4 C -1.0843(10) 0.1610(4) -0.7666(6) 0.080(2) Uani 1 1 d . . .
H4A H -1.1493 0.1720 -0.7332 0.096 Uiso 1 1 calc R . .
C5 C -1.1158(8) 0.1666(4) -0.8655(6) 0.075(2) Uani 1 1 d . . .
H5A H -1.2040 0.1819 -0.9014 0.091 Uiso 1 1 calc R . .
C6 C -0.8031(7) 0.1424(3) -1.0163(5) 0.0563(16) Uani 1 1 d . . .
C7 C -0.6741(8) 0.1597(3) -1.0346(6) 0.069(2) Uani 1 1 d . . .
H7A H -0.5894 0.1595 -0.9831 0.083 Uiso 1 1 calc R . .
C8 C -0.6797(8) 0.1765(4) -1.1307(6) 0.0706(19) Uani 1 1 d . . .
H8A H -0.5978 0.1885 -1.1452 0.085 Uiso 1 1 calc R . .
C9 C -0.7985(9) 0.1760(4) -1.2018(6) 0.078(2) Uani 1 1 d . . .
H9A H -0.8000 0.1869 -1.2670 0.094 Uiso 1 1 calc R . .
C10 C -0.9177(10) 0.1604(4) -1.1840(6) 0.080(2) Uani 1 1 d . . .
H10A H -1.0011 0.1615 -1.2367 0.096 Uiso 1 1 calc R . .
C11 C -0.6625(7) 0.0922(4) -0.8633(5) 0.0590(18) Uani 1 1 d . . .
C12 C -0.5516(8) 0.1251(4) -0.7968(5) 0.066(2) Uani 1 1 d . . .
C13 C -0.4299(7) 0.0943(4) -0.7522(5) 0.072(2) Uani 1 1 d . . .
H13A H -0.3566 0.1164 -0.7081 0.087 Uiso 1 1 calc R . .
C14 C -0.4097(11) 0.0314(5) -0.7692(7) 0.089(3) Uani 1 1 d . . .
C15 C -0.5230(13) 0.0020(4) -0.8307(7) 0.092(3) Uani 1 1 d . . .
H15A H -0.5124 -0.0407 -0.8409 0.111 Uiso 1 1 calc R . .
C16 C -0.6535(9) 0.0276(4) -0.8809(6) 0.070(2) Uani 1 1 d . . .
C17 C -0.5673(11) 0.1954(5) -0.7799(7) 0.099(3) Uani 1 1 d . . .
H17A H -0.4826 0.2109 -0.7327 0.148 Uiso 1 1 calc R . .
H17B H -0.6453 0.2020 -0.7536 0.148 Uiso 1 1 calc R . .
H17C H -0.5839 0.2173 -0.8428 0.148 Uiso 1 1 calc R . .
C18 C -0.2647(11) 0.0032(5) -0.7280(9) 0.128(4) Uani 1 1 d . . .
H18A H -0.2673 -0.0402 -0.7470 0.192 Uiso 1 1 calc R . .
H18B H -0.2347 0.0067 -0.6558 0.192 Uiso 1 1 calc R . .
H18C H -0.1999 0.0254 -0.7551 0.192 Uiso 1 1 calc R . .
C19 C -0.7683(12) -0.0074(4) -0.9486(8) 0.110(3) Uani 1 1 d . . .
H19A H -0.7416 -0.0507 -0.9494 0.165 Uiso 1 1 calc R . .
H19B H -0.7890 0.0097 -1.0154 0.165 Uiso 1 1 calc R . .
H19C H -0.8502 -0.0044 -0.9257 0.165 Uiso 1 1 calc R . .
C20 C -1.4342(15) 0.0074(6) -1.0716(11) 0.157(5) Uani 1 1 d . . .
H20A H -1.4368 -0.0326 -1.0400 0.236 Uiso 1 1 calc R . .
H20B H -1.4543 0.0016 -1.1431 0.236 Uiso 1 1 calc R . .
H20C H -1.5032 0.0348 -1.0584 0.236 Uiso 1 1 calc R . .
C21 C -1.2929(13) 0.0354(7) -1.0307(8) 0.141(5) Uani 1 1 d . . .
H21A H -1.2210 0.0082 -1.0425 0.169 Uiso 1 1 calc R . .
H21B H -1.2714 0.0431 -0.9588 0.169 Uiso 1 1 calc R . .
C22 C -1.3029(8) 0.0998(4) -1.0913(6) 0.082(2) Uani 1 1 d U . .
H22A H -1.3715 0.1302 -1.0812 0.098 Uiso 1 1 calc R . .
C23 C -1.2677(7) 0.1064(4) -1.1785(6) 0.156(6) Uani 1 1 d DU . .
H23A H -1.2536 0.0661 -1.2083 0.187 Uiso 1 1 calc R . .
C24 C -1.3161(12) 0.1558(5) -1.2528(7) 0.107(3) Uani 1 1 d U . .
H24A H -1.2434 0.1638 -1.2849 0.128 Uiso 1 1 calc R . .
H24B H -1.3281 0.1940 -1.2180 0.128 Uiso 1 1 calc R . .
C25 C -1.4543(12) 0.1420(6) -1.3351(6) 0.112(3) Uani 1 1 d . . .
H25A H -1.4471 0.1004 -1.3617 0.134 Uiso 1 1 calc R . .
H25B H -1.5292 0.1405 -1.3035 0.134 Uiso 1 1 calc R . .
C26 C -1.4957(15) 0.1849(7) -1.4186(9) 0.152(5) Uani 1 1 d . . .
H26A H -1.4172 0.1899 -1.4459 0.183 Uiso 1 1 calc R . .
H26B H -1.5135 0.2255 -1.3931 0.183 Uiso 1 1 calc R . .
C27 C -1.6178(16) 0.1674(9) -1.4997(11) 0.193(7) Uani 1 1 d . . .
H27A H -1.6375 0.1994 -1.5507 0.290 Uiso 1 1 calc R . .
H27B H -1.6971 0.1627 -1.4742 0.290 Uiso 1 1 calc R . .
H27C H -1.6002 0.1282 -1.5283 0.290 Uiso 1 1 calc R . .
Cu2 Cu 0.33855(10) -0.13334(4) -0.58481(6) 0.0697(3) Uani 1 1 d . . .
N4 N 0.6517(6) -0.1222(3) -0.4392(4) 0.0614(16) Uani 1 1 d . . .
N5 N 0.4208(6) -0.1545(3) -0.4404(4) 0.0644(16) Uani 1 1 d . . .
N6 N 0.5224(6) -0.1438(3) -0.6128(4) 0.0625(15) Uani 1 1 d . . .
C28 C 0.5454(8) -0.1358(4) -0.3908(5) 0.0573(16) Uani 1 1 d . . .
C29 C 0.5867(9) -0.1221(4) -0.2838(5) 0.077(2) Uani 1 1 d . . .
H29A H 0.6729 -0.1038 -0.2504 0.092 Uiso 1 1 calc R . .
C30 C 0.4865(8) -0.1384(5) -0.2333(5) 0.078(2) Uani 1 1 d . . .
H30A H 0.5065 -0.1313 -0.1644 0.094 Uiso 1 1 calc R . .
C31 C 0.3612(8) -0.1645(4) -0.2856(5) 0.077(2) Uani 1 1 d . . .
H31A H 0.2972 -0.1774 -0.2525 0.092 Uiso 1 1 calc R . .
C32 C 0.3311(8) -0.1715(4) -0.3888(6) 0.079(2) Uani 1 1 d . . .
H32A H 0.2449 -0.1888 -0.4244 0.095 Uiso 1 1 calc R . .
C33 C 0.6419(8) -0.1446(3) -0.5425(5) 0.0564(17) Uani 1 1 d . . .
C34 C 0.7662(8) -0.1630(4) -0.5593(6) 0.072(2) Uani 1 1 d . . .
H34A H 0.8493 -0.1648 -0.5064 0.087 Uiso 1 1 calc R . .
C35 C 0.7645(9) -0.1786(4) -0.6568(6) 0.077(2) Uani 1 1 d . . .
H35A H 0.8473 -0.1902 -0.6703 0.092 Uiso 1 1 calc R . .
C36 C 0.6398(8) -0.1769(4) -0.7330(6) 0.074(2) Uani 1 1 d . . .
H36A H 0.6345 -0.1879 -0.7989 0.089 Uiso 1 1 calc R . .
C37 C 0.5214(8) -0.1578(4) -0.7063(6) 0.076(2) Uani 1 1 d . . .
H37A H 0.4364 -0.1548 -0.7572 0.091 Uiso 1 1 calc R . .
C38 C 0.7818(8) -0.0942(4) -0.3862(5) 0.0634(19) Uani 1 1 d . . .
C39 C 0.8853(8) -0.1258(4) -0.3193(6) 0.071(2) Uani 1 1 d . . .
C40 C 1.0105(9) -0.0961(5) -0.2727(6) 0.080(2) Uani 1 1 d . . .
H40A H 1.0818 -0.1182 -0.2267 0.095 Uiso 1 1 calc R . .
C41 C 1.0327(9) -0.0338(5) -0.2928(6) 0.089(3) Uani 1 1 d . . .
C42 C 0.9219(10) -0.0019(5) -0.3587(6) 0.084(2) Uani 1 1 d . . .
H42A H 0.9341 0.0403 -0.3718 0.100 Uiso 1 1 calc R . .
C43 C 0.7966(8) -0.0293(4) -0.4049(5) 0.072(2) Uani 1 1 d . . .
C44 C 0.8773(10) -0.1962(4) -0.2950(7) 0.090(2) Uani 1 1 d . . .
H44A H 0.7858 -0.2122 -0.3307 0.134 Uiso 1 1 calc R . .
H44B H 0.8933 -0.2015 -0.2238 0.134 Uiso 1 1 calc R . .
H44C H 0.9478 -0.2189 -0.3155 0.134 Uiso 1 1 calc R . .
C45 C 1.1693(11) -0.0024(7) -0.2447(8) 0.127(4) Uani 1 1 d . . .
H45A H 1.1647 0.0405 -0.2670 0.190 Uiso 1 1 calc R . .
H45B H 1.2428 -0.0239 -0.2634 0.190 Uiso 1 1 calc R . .
H45C H 1.1888 -0.0035 -0.1727 0.190 Uiso 1 1 calc R . .
C46 C 0.6748(10) 0.0059(4) -0.4749(6) 0.095(3) Uani 1 1 d . . .
H46A H 0.7019 0.0487 -0.4808 0.143 Uiso 1 1 calc R . .
H46B H 0.5960 0.0050 -0.4482 0.143 Uiso 1 1 calc R . .
H46C H 0.6489 -0.0136 -0.5402 0.143 Uiso 1 1 calc R . .
C47 C 0.2023(19) -0.0039(7) -0.5401(15) 0.192(7) Uani 1 1 d . . .
H47A H 0.1851 0.0255 -0.4927 0.288 Uiso 1 1 calc R . .
H47B H 0.1788 0.0150 -0.6058 0.288 Uiso 1 1 calc R . .
H47C H 0.2999 -0.0156 -0.5194 0.288 Uiso 1 1 calc R . .
C48 C 0.1201(13) -0.0570(7) -0.5436(9) 0.130(4) Uani 1 1 d U . .
H48A H 0.0222 -0.0439 -0.5641 0.156 Uiso 1 1 calc R . .
H48B H 0.1409 -0.0735 -0.4756 0.156 Uiso 1 1 calc R . .
C49 C 0.1348(9) -0.1093(6) -0.6109(6) 0.104(3) Uani 1 1 d U . .
H49A H 0.0741 -0.1453 -0.6089 0.125 Uiso 1 1 calc R . .
C50 C 0.1680(7) -0.1047(4) -0.7014(5) 0.078(2) Uani 1 1 d U . .
H50A H 0.1740 -0.0618 -0.7252 0.093 Uiso 1 1 calc R . .
C51 C 0.1218(8) -0.1518(6) -0.7808(6) 0.110(4) Uani 1 1 d U . .
H51A H 0.1090 -0.1916 -0.7507 0.132 Uiso 1 1 calc R . .
H51B H 0.1947 -0.1574 -0.8136 0.132 Uiso 1 1 calc R . .
C52 C -0.0115(10) -0.1343(7) -0.8579(6) 0.111(3) Uani 1 1 d . . .
H52A H 0.0004 -0.0931 -0.8841 0.134 Uiso 1 1 calc R . .
H52B H -0.0847 -0.1308 -0.8249 0.134 Uiso 1 1 calc R . .
C53 C -0.0615(14) -0.1789(7) -0.9453(9) 0.160(6) Uani 1 1 d . . .
H53A H 0.0151 -0.1846 -0.9744 0.192 Uiso 1 1 calc R . .
H53B H -0.0783 -0.2193 -0.9185 0.192 Uiso 1 1 calc R . .
C54 C -0.1802(15) -0.1636(9) -1.0227(10) 0.197(8) Uani 1 1 d . . .
H54A H -0.2013 -0.1970 -1.0715 0.296 Uiso 1 1 calc R . .
H54B H -0.1638 -0.1255 -1.0544 0.296 Uiso 1 1 calc R . .
H54C H -0.2582 -0.1578 -0.9961 0.296 Uiso 1 1 calc R . .
B1 B -0.6358(13) -0.1961(5) -1.0053(7) 0.088(3) Uani 1 1 d . . .
F1 F -0.7470(9) -0.1761(5) -1.0744(6) 0.199(4) Uani 1 1 d . . .
F2 F -0.6675(11) -0.2218(7) -0.9300(6) 0.232(6) Uani 1 1 d . . .
F3 F -0.5834(10) -0.2418(5) -1.0458(7) 0.206(4) Uani 1 1 d . . .
F4 F -0.5551(16) -0.1540(4) -0.9712(8) 0.273(8) Uani 1 1 d . . .
B2 B 0.0757(11) -0.3059(6) -0.5191(7) 0.082(3) Uani 1 1 d . . .
F5 F 0.0991(10) -0.2756(5) -0.5967(5) 0.173(3) Uani 1 1 d . . .
F6 F 0.0307(10) -0.2629(5) -0.4669(7) 0.185(3) Uani 1 1 d . . .
F7 F 0.1894(9) -0.3261(5) -0.4507(6) 0.194(4) Uani 1 1 d . . .
F8 F -0.0282(13) -0.3484(6) -0.5445(8) 0.240(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0577(5) 0.0869(6) 0.0582(5) 0.0029(4) 0.0143(4) -0.0054(5)
N1 0.078(4) 0.088(4) 0.034(3) -0.002(3) 0.032(3) -0.011(4)
N2 0.053(4) 0.114(6) 0.040(3) -0.013(3) 0.020(3) -0.007(3)
N3 0.046(3) 0.085(4) 0.057(3) 0.005(3) 0.014(3) -0.005(3)
C1 0.044(4) 0.073(4) 0.046(3) 0.001(4) 0.008(3) -0.013(4)
C2 0.068(4) 0.082(5) 0.056(4) 0.013(4) 0.014(3) 0.008(4)
C3 0.092(6) 0.110(6) 0.055(4) -0.008(4) 0.043(4) -0.012(5)
C4 0.081(6) 0.103(6) 0.072(5) -0.005(4) 0.045(5) -0.015(4)
C5 0.050(4) 0.106(6) 0.068(5) -0.011(4) 0.012(4) -0.003(4)
C6 0.054(4) 0.064(4) 0.056(4) 0.002(3) 0.022(3) -0.008(3)
C7 0.062(5) 0.086(5) 0.065(4) 0.020(4) 0.028(4) 0.002(3)
C8 0.063(5) 0.096(5) 0.061(4) 0.010(4) 0.030(4) -0.001(4)
C9 0.077(6) 0.091(6) 0.069(5) 0.023(4) 0.027(5) -0.001(4)
C10 0.099(7) 0.089(6) 0.057(4) 0.004(4) 0.031(4) -0.003(4)
C11 0.045(4) 0.083(5) 0.051(4) 0.020(4) 0.017(3) 0.000(4)
C12 0.064(5) 0.079(6) 0.053(4) 0.020(4) 0.012(3) 0.000(4)
C13 0.041(4) 0.105(7) 0.061(4) 0.010(4) 0.000(3) -0.013(4)
C14 0.095(7) 0.090(7) 0.095(6) 0.032(5) 0.047(6) 0.014(6)
C15 0.129(9) 0.064(5) 0.095(6) 0.017(5) 0.050(6) 0.001(6)
C16 0.091(6) 0.059(5) 0.071(5) 0.010(4) 0.043(5) -0.001(4)
C17 0.105(7) 0.096(7) 0.092(6) -0.004(5) 0.024(5) -0.003(5)
C18 0.086(7) 0.137(9) 0.159(9) 0.082(8) 0.034(7) 0.035(6)
C19 0.149(10) 0.080(6) 0.114(7) -0.016(6) 0.056(7) -0.025(6)
C20 0.184(13) 0.125(9) 0.187(13) -0.039(9) 0.091(11) -0.049(9)
C21 0.152(11) 0.175(12) 0.102(8) -0.014(8) 0.048(8) -0.087(9)
C22 0.042(4) 0.110(6) 0.084(5) 0.013(4) 0.005(4) -0.016(4)
C23 0.113(8) 0.163(10) 0.255(12) 0.142(9) 0.152(9) 0.091(7)
C24 0.138(9) 0.109(7) 0.088(6) -0.004(4) 0.058(7) 0.013(6)
C25 0.141(8) 0.124(8) 0.058(5) -0.017(5) 0.010(6) 0.010(7)
C26 0.155(12) 0.155(11) 0.115(9) -0.027(8) -0.008(9) 0.046(9)
C27 0.167(14) 0.252(19) 0.120(11) 0.022(11) -0.021(11) 0.049(12)
Cu2 0.0616(6) 0.0906(7) 0.0544(4) 0.0025(5) 0.0134(4) 0.0090(5)
N4 0.039(3) 0.087(5) 0.053(3) 0.008(3) 0.005(3) 0.019(3)
N5 0.055(4) 0.092(5) 0.046(3) 0.004(3) 0.014(3) 0.006(3)
N6 0.079(4) 0.079(4) 0.035(3) -0.006(3) 0.027(3) 0.003(3)
C28 0.062(5) 0.059(4) 0.053(3) 0.004(4) 0.019(4) 0.012(4)
C29 0.082(5) 0.108(7) 0.045(3) -0.003(4) 0.029(4) 0.012(4)
C30 0.079(5) 0.102(6) 0.055(4) -0.002(5) 0.022(4) 0.019(5)
C31 0.051(4) 0.125(7) 0.054(4) 0.014(4) 0.014(4) 0.025(4)
C32 0.055(5) 0.101(6) 0.083(6) 0.001(4) 0.023(4) -0.007(4)
C33 0.060(4) 0.054(4) 0.051(4) 0.001(3) 0.010(3) 0.002(3)
C34 0.046(4) 0.094(6) 0.077(5) -0.006(4) 0.017(4) 0.007(3)
C35 0.073(6) 0.087(5) 0.084(5) -0.014(4) 0.043(5) 0.008(4)
C36 0.077(5) 0.103(6) 0.053(4) -0.017(4) 0.036(4) -0.004(4)
C37 0.060(5) 0.106(6) 0.058(4) -0.005(4) 0.010(4) -0.001(4)
C38 0.053(5) 0.082(5) 0.060(4) 0.008(4) 0.024(4) 0.004(4)
C39 0.046(4) 0.098(6) 0.066(4) -0.021(5) 0.011(4) -0.001(5)
C40 0.083(6) 0.093(6) 0.064(5) -0.013(4) 0.023(5) 0.004(5)
C41 0.063(6) 0.130(9) 0.068(5) -0.046(5) 0.010(4) -0.003(5)
C42 0.082(6) 0.106(7) 0.072(5) -0.021(5) 0.037(5) -0.016(5)
C43 0.071(5) 0.099(6) 0.052(4) -0.009(4) 0.028(4) 0.007(4)
C44 0.114(7) 0.060(5) 0.094(6) 0.018(4) 0.030(5) 0.011(4)
C45 0.080(7) 0.194(12) 0.098(7) 0.001(7) 0.013(6) -0.009(7)
C46 0.129(8) 0.078(6) 0.085(6) 0.002(4) 0.040(6) 0.028(5)
C47 0.211(18) 0.103(10) 0.27(2) -0.016(11) 0.089(16) 0.015(11)
C48 0.121(9) 0.137(9) 0.122(8) -0.025(7) 0.021(7) 0.045(8)
C49 0.065(5) 0.180(10) 0.062(4) -0.017(5) 0.008(4) 0.049(6)
C50 0.049(4) 0.103(5) 0.063(4) 0.033(4) -0.011(3) 0.015(4)
C51 0.055(5) 0.217(12) 0.047(4) -0.025(5) -0.003(4) 0.005(6)
C52 0.089(6) 0.162(9) 0.072(5) -0.011(7) 0.008(5) -0.031(7)
C53 0.132(11) 0.186(13) 0.107(9) 0.001(9) -0.048(8) -0.040(9)
C54 0.140(12) 0.26(2) 0.121(10) 0.011(10) -0.067(9) 0.004(12)
B1 0.121(9) 0.080(7) 0.057(5) -0.001(5) 0.017(6) -0.007(6)
F1 0.151(7) 0.277(11) 0.148(6) 0.096(7) 0.009(5) 0.057(7)
F2 0.201(9) 0.421(17) 0.093(5) 0.068(7) 0.070(5) -0.019(9)
F3 0.218(9) 0.225(10) 0.212(9) -0.025(7) 0.119(8) 0.084(8)
F4 0.386(18) 0.119(7) 0.217(10) 0.011(6) -0.062(11) -0.053(8)
B2 0.074(7) 0.113(8) 0.056(5) -0.025(5) 0.013(5) 0.012(6)
F5 0.212(8) 0.240(8) 0.092(4) 0.039(5) 0.085(5) -0.002(6)
F6 0.218(9) 0.192(8) 0.188(8) -0.031(7) 0.125(7) 0.005(7)
F7 0.136(6) 0.290(11) 0.155(7) 0.078(7) 0.039(6) 0.074(7)
F8 0.256(11) 0.276(14) 0.179(8) 0.001(8) 0.050(8) -0.134(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3 1.936(5) . ?
Cu1 N2 1.967(5) . ?
Cu1 C22 2.038(7) . ?
Cu1 C23 2.014(7) . ?
N1 C6 1.423(8) . ?
N1 C1 1.429(8) . ?
N1 C11 1.435(9) . ?
N2 C1 1.306(8) . ?
N2 C5 1.372(9) . ?
N3 C6 1.295(8) . ?
N3 C10 1.409(9) . ?
C1 C2 1.394(9) . ?
C2 C3 1.330(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.320(11) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.427(9) . ?
C7 C8 1.366(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.296(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.323(11) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.399(10) . ?
C11 C16 1.403(11) . ?
C12 C13 1.354(10) . ?
C12 C17 1.529(13) . ?
C13 C14 1.383(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.349(14) . ?
C14 C18 1.509(13) . ?
C15 C16 1.390(13) . ?
C15 H15A 0.9300 . ?
C16 C19 1.451(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.477(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.594(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.362(11) . ?
C22 H22A 0.9800 . ?
C23 C24 1.452(12) . ?
C23 H23A 0.9800 . ?
C24 C25 1.533(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.436(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.439(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cu2 N5 1.980(5) . ?
Cu2 N6 1.991(6) . ?
Cu2 C49 2.016(8) . ?
Cu2 C50 2.059(6) . ?
N4 C38 1.416(9) . ?
N4 C28 1.439(9) . ?
N4 C33 1.487(8) . ?
N5 C28 1.289(9) . ?
N5 C32 1.347(9) . ?
N6 C33 1.295(8) . ?
N6 C37 1.329(8) . ?
C28 C29 1.449(9) . ?
C29 C30 1.420(11) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(11) . ?
C30 H30A 0.9300 . ?
C31 C32 1.382(10) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.379(10) . ?
C34 C35 1.389(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.395(10) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.345(10) . ?
C38 C43 1.422(11) . ?
C39 C40 1.375(11) . ?
C39 C44 1.543(13) . ?
C40 C41 1.385(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.384(13) . ?
C41 C45 1.483(13) . ?
C42 C43 1.353(11) . ?
C42 H42A 0.9300 . ?
C43 C46 1.508(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.39(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.487(14) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.394(12) . ?
C49 H49A 0.9800 . ?
C50 C51 1.459(13) . ?
C50 H50A 0.9800 . ?
C51 C52 1.483(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.504(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.379(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
B1 F4 1.202(13) . ?
B1 F2 1.298(13) . ?
B1 F1 1.303(12) . ?
B1 F3 1.306(13) . ?
B2 F7 1.314(12) . ?
B2 F6 1.324(12) . ?
B2 F5 1.334(12) . ?
B2 F8 1.338(14) . ?
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 Cu1 N2 92.9(2) . . ?
N3 Cu1 C23 117.8(3) . . ?
N2 Cu1 C23 149.3(3) . . ?
N3 Cu1 C22 154.9(3) . . ?
N2 Cu1 C22 110.2(3) . . ?
C23 Cu1 C22 39.3(3) . . ?
C6 N1 C1 125.2(6) . . ?
C6 N1 C11 115.5(5) . . ?
C1 N1 C11 119.3(5) . . ?
C1 N2 C5 118.2(6) . . ?
C1 N2 Cu1 122.5(4) . . ?
C5 N2 Cu1 117.0(5) . . ?
C6 N3 C10 116.5(6) . . ?
C6 N3 Cu1 123.2(5) . . ?
C10 N3 Cu1 119.4(5) . . ?
N2 C1 C2 121.6(6) . . ?
N2 C1 N1 119.6(5) . . ?
C2 C1 N1 118.7(6) . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 N2 122.1(8) . . ?
C4 C5 H5A 118.9 . . ?
N2 C5 H5A 118.9 . . ?
N3 C6 N1 122.2(6) . . ?
N3 C6 C7 122.1(6) . . ?
N1 C6 C7 115.7(6) . . ?
C8 C7 C6 117.5(7) . . ?
C8 C7 H7A 121.2 . . ?
C6 C7 H7A 121.2 . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.7(8) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C9 C10 N3 121.8(8) . . ?
C9 C10 H10A 119.1 . . ?
N3 C10 H10A 119.1 . . ?
C12 C11 C16 121.8(7) . . ?
C12 C11 N1 121.4(7) . . ?
C16 C11 N1 116.8(7) . . ?
C13 C12 C11 118.9(8) . . ?
C13 C12 C17 121.5(8) . . ?
C11 C12 C17 119.6(7) . . ?
C12 C13 C14 123.1(8) . . ?
C12 C13 H13A 118.5 . . ?
C14 C13 H13A 118.5 . . ?
C15 C14 C13 114.8(8) . . ?
C15 C14 C18 125.5(11) . . ?
C13 C14 C18 119.3(10) . . ?
C14 C15 C16 128.0(9) . . ?
C14 C15 H15A 116.0 . . ?
C16 C15 H15A 116.0 . . ?
C15 C16 C11 113.3(8) . . ?
C15 C16 C19 124.2(9) . . ?
C11 C16 C19 122.5(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 103.9(10) . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C23 C22 C21 124.3(9) . . ?
C23 C22 Cu1 69.4(4) . . ?
C21 C22 Cu1 106.3(6) . . ?
C23 C22 H22A 115.5 . . ?
C21 C22 H22A 115.5 . . ?
Cu1 C22 H22A 115.5 . . ?
C22 C23 C24 125.9(8) . . ?
C22 C23 Cu1 71.3(4) . . ?
C24 C23 Cu1 113.2(7) . . ?
C22 C23 H23A 113.1 . . ?
C24 C23 H23A 113.1 . . ?
Cu1 C23 H23A 113.1 . . ?
C23 C24 C25 115.2(9) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 117.3(11) . . ?
C26 C25 H25A 108.0 . . ?
C24 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C24 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26 C27 116.1(15) . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 Cu2 N6 92.5(2) . . ?
N5 Cu2 C49 109.4(3) . . ?
N6 Cu2 C49 157.8(3) . . ?
N5 Cu2 C50 149.4(3) . . ?
N6 Cu2 C50 118.0(3) . . ?
C49 Cu2 C50 40.0(3) . . ?
C38 N4 C28 121.8(5) . . ?
C38 N4 C33 115.1(6) . . ?
C28 N4 C33 122.5(6) . . ?
C28 N5 C32 118.8(6) . . ?
C28 N5 Cu2 120.9(5) . . ?
C32 N5 Cu2 117.3(5) . . ?
C33 N6 C37 118.2(6) . . ?
C33 N6 Cu2 123.1(4) . . ?
C37 N6 Cu2 118.3(5) . . ?
N5 C28 N4 122.4(5) . . ?
N5 C28 C29 123.0(6) . . ?
N4 C28 C29 114.4(7) . . ?
C30 C29 C28 115.3(7) . . ?
C30 C29 H29A 122.3 . . ?
C28 C29 H29A 122.3 . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 118.7(7) . . ?
C30 C31 H31A 120.7 . . ?
C32 C31 H31A 120.7 . . ?
N5 C32 C31 123.2(7) . . ?
N5 C32 H32A 118.4 . . ?
C31 C32 H32A 118.4 . . ?
N6 C33 C34 123.1(6) . . ?
N6 C33 N4 120.3(6) . . ?
C34 C33 N4 116.5(6) . . ?
C33 C34 C35 118.6(7) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C36 C35 C34 119.5(7) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C35 C36 C37 116.4(6) . . ?
C35 C36 H36A 121.8 . . ?
C37 C36 H36A 121.8 . . ?
N6 C37 C36 124.2(7) . . ?
N6 C37 H37A 117.9 . . ?
C36 C37 H37A 117.9 . . ?
C39 C38 N4 123.0(8) . . ?
C39 C38 C43 120.8(8) . . ?
N4 C38 C43 116.2(7) . . ?
C38 C39 C40 119.7(9) . . ?
C38 C39 C44 123.9(7) . . ?
C40 C39 C44 116.3(8) . . ?
C39 C40 C41 121.4(9) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C42 C41 C40 117.3(8) . . ?
C42 C41 C45 121.4(11) . . ?
C40 C41 C45 121.3(10) . . ?
C43 C42 C41 122.9(10) . . ?
C43 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
C42 C43 C38 117.6(8) . . ?
C42 C43 C46 122.9(9) . . ?
C38 C43 C46 119.5(8) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 117.7(13) . . ?
C47 C48 H48A 107.9 . . ?
C49 C48 H48A 107.9 . . ?
C47 C48 H48B 107.9 . . ?
C49 C48 H48B 107.9 . . ?
H48A C48 H48B 107.2 . . ?
C50 C49 C48 127.4(12) . . ?
C50 C49 Cu2 71.7(4) . . ?
C48 C49 Cu2 110.9(7) . . ?
C50 C49 H49A 113.1 . . ?
C48 C49 H49A 113.1 . . ?
Cu2 C49 H49A 113.1 . . ?
C49 C50 C51 121.8(9) . . ?
C49 C50 Cu2 68.3(4) . . ?
C51 C50 Cu2 113.1(6) . . ?
C49 C50 H50A 115.0 . . ?
C51 C50 H50A 115.0 . . ?
Cu2 C50 H50A 115.0 . . ?
C50 C51 C52 112.8(10) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 C53 115.8(11) . . ?
C51 C52 H52A 108.3 . . ?
C53 C52 H52A 108.3 . . ?
C51 C52 H52B 108.3 . . ?
C53 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C54 C53 C52 118.9(14) . . ?
C54 C53 H53A 107.6 . . ?
C52 C53 H53A 107.6 . . ?
C54 C53 H53B 107.6 . . ?
C52 C53 H53B 107.6 . . ?
H53A C53 H53B 107.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F4 B1 F2 106.9(11) . . ?
F4 B1 F1 111.6(12) . . ?
F2 B1 F1 112.0(11) . . ?
F4 B1 F3 114.8(14) . . ?
F2 B1 F3 104.8(11) . . ?
F1 B1 F3 106.6(10) . . ?
F7 B2 F6 100.8(9) . . ?
F7 B2 F5 115.0(10) . . ?
F6 B2 F5 105.9(10) . . ?
F7 B2 F8 113.8(12) . . ?
F6 B2 F8 104.5(11) . . ?
F5 B2 F8 114.8(9) . . ?
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
N3 Cu1 N2 C1 -35.0(6) . . . . ?
C23 Cu1 N2 C1 140.2(7) . . . . ?
C22 Cu1 N2 C1 134.9(6) . . . . ?
N3 Cu1 N2 C5 162.6(6) . . . . ?
C23 Cu1 N2 C5 -22.2(10) . . . . ?
C22 Cu1 N2 C5 -27.5(7) . . . . ?
N2 Cu1 N3 C6 15.5(6) . . . . ?
C23 Cu1 N3 C6 -161.7(6) . . . . ?
C22 Cu1 N3 C6 -141.6(7) . . . . ?
N2 Cu1 N3 C10 -153.2(6) . . . . ?
C23 Cu1 N3 C10 29.6(7) . . . . ?
C22 Cu1 N3 C10 49.7(11) . . . . ?
C5 N2 C1 C2 8.9(12) . . . . ?
Cu1 N2 C1 C2 -153.3(6) . . . . ?
C5 N2 C1 N1 -173.1(7) . . . . ?
Cu1 N2 C1 N1 24.7(10) . . . . ?
C6 N1 C1 N2 14.1(12) . . . . ?
C11 N1 C1 N2 -167.7(7) . . . . ?
C6 N1 C1 C2 -167.9(7) . . . . ?
C11 N1 C1 C2 10.3(11) . . . . ?
N2 C1 C2 C3 -8.9(12) . . . . ?
N1 C1 C2 C3 173.2(8) . . . . ?
C1 C2 C3 C4 4.1(13) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C3 C4 C5 N2 0.1(13) . . . . ?
C1 N2 C5 C4 -4.6(12) . . . . ?
Cu1 N2 C5 C4 158.6(7) . . . . ?
C10 N3 C6 N1 -177.8(7) . . . . ?
Cu1 N3 C6 N1 13.1(10) . . . . ?
C10 N3 C6 C7 -0.7(10) . . . . ?
Cu1 N3 C6 C7 -169.8(6) . . . . ?
C1 N1 C6 N3 -35.7(11) . . . . ?
C11 N1 C6 N3 146.0(7) . . . . ?
C1 N1 C6 C7 147.1(7) . . . . ?
C11 N1 C6 C7 -31.3(9) . . . . ?
N3 C6 C7 C8 0.5(11) . . . . ?
N1 C6 C7 C8 177.8(7) . . . . ?
C6 C7 C8 C9 -0.7(12) . . . . ?
C7 C8 C9 C10 1.2(13) . . . . ?
C8 C9 C10 N3 -1.5(13) . . . . ?
C6 N3 C10 C9 1.2(11) . . . . ?
Cu1 N3 C10 C9 170.7(6) . . . . ?
C6 N1 C11 C12 97.0(8) . . . . ?
C1 N1 C11 C12 -81.4(8) . . . . ?
C6 N1 C11 C16 -83.7(8) . . . . ?
C1 N1 C11 C16 97.9(8) . . . . ?
C16 C11 C12 C13 3.4(10) . . . . ?
N1 C11 C12 C13 -177.3(6) . . . . ?
C16 C11 C12 C17 -179.6(7) . . . . ?
N1 C11 C12 C17 -0.3(9) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C17 C12 C13 C14 -177.0(8) . . . . ?
C12 C13 C14 C15 -2.7(11) . . . . ?
C12 C13 C14 C18 171.5(8) . . . . ?
C13 C14 C15 C16 2.5(13) . . . . ?
C18 C14 C15 C16 -171.3(8) . . . . ?
C14 C15 C16 C11 0.5(12) . . . . ?
C14 C15 C16 C19 177.8(9) . . . . ?
C12 C11 C16 C15 -3.5(9) . . . . ?
N1 C11 C16 C15 177.2(6) . . . . ?
C12 C11 C16 C19 179.1(7) . . . . ?
N1 C11 C16 C19 -0.2(10) . . . . ?
C20 C21 C22 C23 -92.1(11) . . . . ?
C20 C21 C22 Cu1 -168.0(8) . . . . ?
N3 Cu1 C22 C23 -28.8(11) . . . . ?
N2 Cu1 C22 C23 175.7(5) . . . . ?
N3 Cu1 C22 C21 92.4(9) . . . . ?
N2 Cu1 C22 C21 -63.1(7) . . . . ?
C23 Cu1 C22 C21 121.2(9) . . . . ?
C21 C22 C23 C24 158.4(9) . . . . ?
Cu1 C22 C23 C24 -105.5(9) . . . . ?
C21 C22 C23 Cu1 -96.1(8) . . . . ?
N3 Cu1 C23 C22 166.7(5) . . . . ?
N2 Cu1 C23 C22 -7.9(9) . . . . ?
N3 Cu1 C23 C24 -71.4(7) . . . . ?
N2 Cu1 C23 C24 114.1(8) . . . . ?
C22 Cu1 C23 C24 122.0(9) . . . . ?
C22 C23 C24 C25 -88.7(11) . . . . ?
Cu1 C23 C24 C25 -171.8(7) . . . . ?
C23 C24 C25 C26 -170.9(10) . . . . ?
C24 C25 C26 C27 173.8(12) . . . . ?
N6 Cu2 N5 C28 37.8(6) . . . . ?
C49 Cu2 N5 C28 -138.2(7) . . . . ?
C50 Cu2 N5 C28 -137.8(7) . . . . ?
N6 Cu2 N5 C32 -161.9(6) . . . . ?
C49 Cu2 N5 C32 22.1(7) . . . . ?
C50 Cu2 N5 C32 22.5(9) . . . . ?
N5 Cu2 N6 C33 -16.7(6) . . . . ?
C49 Cu2 N6 C33 153.2(10) . . . . ?
C50 Cu2 N6 C33 160.7(6) . . . . ?
N5 Cu2 N6 C37 155.1(6) . . . . ?
C49 Cu2 N6 C37 -35.0(13) . . . . ?
C50 Cu2 N6 C37 -27.5(7) . . . . ?
C32 N5 C28 N4 174.3(7) . . . . ?
Cu2 N5 C28 N4 -25.6(10) . . . . ?
C32 N5 C28 C29 -10.7(12) . . . . ?
Cu2 N5 C28 C29 149.3(6) . . . . ?
C38 N4 C28 N5 171.9(7) . . . . ?
C33 N4 C28 N5 -17.4(11) . . . . ?
C38 N4 C28 C29 -3.5(10) . . . . ?
C33 N4 C28 C29 167.3(7) . . . . ?
N5 C28 C29 C30 8.0(12) . . . . ?
N4 C28 C29 C30 -176.7(7) . . . . ?
C28 C29 C30 C31 -0.6(12) . . . . ?
C29 C30 C31 C32 -3.4(13) . . . . ?
C28 N5 C32 C31 6.2(12) . . . . ?
Cu2 N5 C32 C31 -154.6(7) . . . . ?
C30 C31 C32 N5 0.9(13) . . . . ?
C37 N6 C33 C34 -3.8(11) . . . . ?
Cu2 N6 C33 C34 168.0(6) . . . . ?
C37 N6 C33 N4 172.9(7) . . . . ?
Cu2 N6 C33 N4 -15.3(9) . . . . ?
C38 N4 C33 N6 -148.2(7) . . . . ?
C28 N4 C33 N6 40.5(10) . . . . ?
C38 N4 C33 C34 28.7(9) . . . . ?
C28 N4 C33 C34 -142.6(7) . . . . ?
N6 C33 C34 C35 2.8(12) . . . . ?
N4 C33 C34 C35 -174.0(7) . . . . ?
C33 C34 C35 C36 -1.5(12) . . . . ?
C34 C35 C36 C37 1.3(12) . . . . ?
C33 N6 C37 C36 3.7(12) . . . . ?
Cu2 N6 C37 C36 -168.5(6) . . . . ?
C35 C36 C37 N6 -2.5(12) . . . . ?
C28 N4 C38 C39 74.4(9) . . . . ?
C33 N4 C38 C39 -97.0(8) . . . . ?
C28 N4 C38 C43 -103.5(8) . . . . ?
C33 N4 C38 C43 85.1(7) . . . . ?
N4 C38 C39 C40 178.2(7) . . . . ?
C43 C38 C39 C40 -4.0(11) . . . . ?
N4 C38 C39 C44 2.3(11) . . . . ?
C43 C38 C39 C44 -179.9(7) . . . . ?
C38 C39 C40 C41 0.3(12) . . . . ?
C44 C39 C40 C41 176.5(8) . . . . ?
C39 C40 C41 C42 2.5(12) . . . . ?
C39 C40 C41 C45 -178.2(8) . . . . ?
C40 C41 C42 C43 -1.6(12) . . . . ?
C45 C41 C42 C43 179.1(8) . . . . ?
C41 C42 C43 C38 -1.9(11) . . . . ?
C41 C42 C43 C46 178.6(7) . . . . ?
C39 C38 C43 C42 4.8(10) . . . . ?
N4 C38 C43 C42 -177.3(6) . . . . ?
C39 C38 C43 C46 -175.7(7) . . . . ?
N4 C38 C43 C46 2.3(9) . . . . ?
C47 C48 C49 C50 -31.1(17) . . . . ?
C47 C48 C49 Cu2 51.3(15) . . . . ?
N5 Cu2 C49 C50 179.7(5) . . . . ?
N6 Cu2 C49 C50 10.3(14) . . . . ?
N5 Cu2 C49 C48 55.8(10) . . . . ?
N6 Cu2 C49 C48 -113.6(10) . . . . ?
C50 Cu2 C49 C48 -123.9(12) . . . . ?
C48 C49 C50 C51 -152.7(10) . . . . ?
Cu2 C49 C50 C51 104.5(7) . . . . ?
C48 C49 C50 Cu2 102.7(10) . . . . ?
N5 Cu2 C50 C49 -0.6(10) . . . . ?
N6 Cu2 C50 C49 -175.6(6) . . . . ?
N5 Cu2 C50 C51 -117.2(7) . . . . ?
N6 Cu2 C50 C51 67.9(7) . . . . ?
C49 Cu2 C50 C51 -116.5(10) . . . . ?
C49 C50 C51 C52 94.6(11) . . . . ?
Cu2 C50 C51 C52 172.7(7) . . . . ?
C50 C51 C52 C53 176.7(10) . . . . ?
C51 C52 C53 C54 -176.2(13) . . . . ?
N3 N2 C22 C23 -11.2(6) . . . . ?
N6 N5 C49 C50 2.5(7) . . . . ?
N2 C1 C6 N3 -17.8(6) . . . . ?
N5 C28 C33 N6 19.8(7) . . . . ?
_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 2.449
_refine_diff_density_min -0.624
_refine_diff_density_rms 0.112