#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059867.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_7059867
loop_
_publ_author_name
'Drescher, Wiebke'
'Borner, Corinna'
'Kleeberg, Christian'
_publ_section_title
;
 Stability and decomposition of copper(i) boryl complexes:
 [(IDipp)Cu--Bneop], [(IDipp*)Cu--Bneop] and copper clusters
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14957
_journal_page_last               14964
_journal_paper_doi               10.1039/D0NJ03166F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C54 H72 Cu N4, C10 H20 B O4'
_chemical_formula_sum            'C64 H92 B Cu N4 O4'
_chemical_formula_weight         1055.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.627(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1031(3)
_cell_length_b                   18.2156(3)
_cell_length_c                   20.4319(4)
_cell_measurement_reflns_used    20183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.347
_cell_measurement_theta_min      3.670
_cell_volume                     5940.22(19)
_computing_cell_refinement
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.725
_diffrn_reflns_theta_min         3.682
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
  Empirical correction (ABSPACK) includes:
     - Absorption correction using spherical harmonics
     - Frame scaling
     - Detector area scaling
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             2280
_exptl_crystal_recrystallization_method
;
 From a solution in THF colled from rt to -40 deg C.
;
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+7.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5748
_reflns_number_total             6219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03166f2.cif
_cod_data_source_block           wo13ck
_cod_depositor_comments
'Adding full bibliography for 7059863--7059868.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059867
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.000000 0.59878(2) 0.750000 0.01803(9) Uani 1 2 d S T P . .
N1 N 0.82946(7) 0.65830(6) 0.74886(6) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.82571(7) 0.54179(6) 0.73836(6) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.88002(8) 0.59930(7) 0.74431(6) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.74630(8) 0.63758(8) 0.74711(7) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.700081 0.669165 0.750382 0.026 Uiso 1 1 calc R U . . .
C3 C 0.74368(8) 0.56464(8) 0.73995(7) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.695262 0.534370 0.736609 0.026 Uiso 1 1 calc R U . . .
C4 C 0.85688(8) 0.73260(8) 0.76321(8) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.86941(9) 0.75212(9) 0.82982(8) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.89229(11) 0.82509(10) 0.84393(10) 0.0399(4) Uani 1 1 d . . . . .
H6 H 0.901606 0.841263 0.888505 0.048 Uiso 1 1 calc R U . . .
C7 C 0.90145(11) 0.87379(9) 0.79360(12) 0.0462(5) Uani 1 1 d . . . . .
H7 H 0.917198 0.923083 0.804144 0.055 Uiso 1 1 calc R U . . .
C8 C 0.88818(10) 0.85226(9) 0.72821(11) 0.0414(4) Uani 1 1 d . . . . .
H8 H 0.895130 0.886967 0.694658 0.050 Uiso 1 1 calc R U . . .
C9 C 0.86475(9) 0.78046(9) 0.71057(9) 0.0316(3) Uani 1 1 d . . . . .
C10 C 0.85997(10) 0.69710(10) 0.88482(8) 0.0333(3) Uani 1 1 d . . . . .
H10 H 0.835158 0.651284 0.863474 0.040 Uiso 1 1 calc R U . . .
C11 C 0.94402(13) 0.67686(13) 0.92304(11) 0.0519(5) Uani 1 1 d . . . . .
H11A H 0.979332 0.654197 0.893099 0.078 Uiso 1 1 calc R U . . .
H11B H 0.935579 0.642094 0.958166 0.078 Uiso 1 1 calc R U . . .
H11C H 0.971490 0.721197 0.942572 0.078 Uiso 1 1 calc R U . . .
C12 C 0.80051(13) 0.72462(12) 0.93131(10) 0.0463(5) Uani 1 1 d . . . . .
H12A H 0.821579 0.771046 0.951313 0.070 Uiso 1 1 calc R U . . .
H12B H 0.796805 0.688170 0.966075 0.070 Uiso 1 1 calc R U . . .
H12C H 0.744830 0.732403 0.906496 0.070 Uiso 1 1 calc R U . . .
C13 C 0.84976(11) 0.75476(11) 0.63888(9) 0.0392(4) Uani 1 1 d . . . . .
H13 H 0.879931 0.707043 0.636508 0.047 Uiso 1 1 calc R U . . .
C14 C 0.88426(12) 0.80788(13) 0.59073(11) 0.0548(6) Uani 1 1 d . . . . .
H14A H 0.853279 0.854273 0.589520 0.082 Uiso 1 1 calc R U . . .
H14B H 0.877761 0.786150 0.546467 0.082 Uiso 1 1 calc R U . . .
H14C H 0.943758 0.817118 0.605473 0.082 Uiso 1 1 calc R U . . .
C15 C 0.75664(13) 0.74081(13) 0.61335(10) 0.0514(5) Uani 1 1 d . . . . .
H15A H 0.735865 0.700152 0.638079 0.077 Uiso 1 1 calc R U . . .
H15B H 0.750750 0.728221 0.566333 0.077 Uiso 1 1 calc R U . . .
H15C H 0.724113 0.785185 0.619429 0.077 Uiso 1 1 calc R U . . .
C16 C 0.84591(9) 0.46626(8) 0.72618(8) 0.0248(3) Uani 1 1 d . . . . .
C17 C 0.83030(9) 0.44203(9) 0.66074(8) 0.0301(3) Uani 1 1 d . . . . .
C18 C 0.84456(11) 0.36759(10) 0.64962(10) 0.0408(4) Uani 1 1 d . . . . .
H18 H 0.834601 0.348523 0.606006 0.049 Uiso 1 1 calc R U . . .
C19 C 0.87300(12) 0.32158(9) 0.70150(12) 0.0464(5) Uani 1 1 d . . . . .
H19 H 0.882304 0.271172 0.693040 0.056 Uiso 1 1 calc R U . . .
C20 C 0.88814(11) 0.34753(9) 0.76540(11) 0.0412(4) Uani 1 1 d . . . . .
H20 H 0.908170 0.314767 0.800109 0.049 Uiso 1 1 calc R U . . .
C21 C 0.87453(9) 0.42125(9) 0.77998(9) 0.0306(3) Uani 1 1 d . . . . .
C22 C 0.79995(10) 0.49424(10) 0.60442(8) 0.0339(4) Uani 1 1 d . . . . .
H22 H 0.767147 0.533879 0.623120 0.041 Uiso 1 1 calc R U . . .
C23 C 0.87409(12) 0.53115(11) 0.57771(9) 0.0437(4) Uani 1 1 d . . . . .
H23A H 0.910990 0.553562 0.614296 0.065 Uiso 1 1 calc R U . . .
H23B H 0.853254 0.569164 0.545748 0.065 Uiso 1 1 calc R U . . .
H23C H 0.905446 0.494343 0.556020 0.065 Uiso 1 1 calc R U . . .
C24 C 0.74198(13) 0.45827(13) 0.54838(10) 0.0486(5) Uani 1 1 d . . . . .
H24A H 0.773953 0.423234 0.525245 0.073 Uiso 1 1 calc R U . . .
H24B H 0.717952 0.496074 0.517362 0.073 Uiso 1 1 calc R U . . .
H24C H 0.696805 0.432406 0.566531 0.073 Uiso 1 1 calc R U . . .
C25 C 0.88769(11) 0.45092(10) 0.85005(9) 0.0362(4) Uani 1 1 d . . . . .
H25 H 0.916133 0.499617 0.848916 0.043 Uiso 1 1 calc R U . . .
C26 C 0.94347(12) 0.40191(12) 0.89844(11) 0.0511(5) Uani 1 1 d . . . . .
H26A H 0.914215 0.355775 0.904709 0.077 Uiso 1 1 calc R U . . .
H26B H 0.956080 0.427158 0.940950 0.077 Uiso 1 1 calc R U . . .
H26C H 0.995796 0.391421 0.880629 0.077 Uiso 1 1 calc R U . . .
C27 C 0.80417(13) 0.46352(12) 0.87718(10) 0.0477(5) Uani 1 1 d . . . . .
H27A H 0.769535 0.497781 0.848338 0.072 Uiso 1 1 calc R U . . .
H27B H 0.815182 0.484155 0.921785 0.072 Uiso 1 1 calc R U . . .
H27C H 0.774580 0.416666 0.878695 0.072 Uiso 1 1 calc R U . . .
O1 O 0.56320(6) 0.61622(6) 0.72393(5) 0.0282(2) Uani 1 1 d . . . . .
O2 O 0.45698(8) 0.52191(6) 0.69908(6) 0.0388(3) Uani 1 1 d . . . . .
C28 C 0.53160(10) 0.65463(9) 0.66631(8) 0.0296(3) Uani 1 1 d . . . . .
H28A H 0.577804 0.682156 0.650103 0.036 Uiso 1 1 calc R U . . .
H28B H 0.489388 0.690655 0.677016 0.036 Uiso 1 1 calc R U . . .
C29 C 0.49140(10) 0.60363(9) 0.61165(8) 0.0296(3) Uani 1 1 d . . . . .
C30 C 0.42479(11) 0.55895(10) 0.64059(8) 0.0370(4) Uani 1 1 d . . . . .
H30A H 0.379190 0.592182 0.650005 0.044 Uiso 1 1 calc R U . . .
H30B H 0.400480 0.522565 0.607467 0.044 Uiso 1 1 calc R U . . .
C31 C 0.45055(12) 0.64896(11) 0.55356(9) 0.0420(4) Uani 1 1 d . . . . .
H31A H 0.408397 0.681590 0.568389 0.063 Uiso 1 1 calc R U . . .
H31B H 0.423589 0.616117 0.519117 0.063 Uiso 1 1 calc R U . . .
H31C H 0.493341 0.678353 0.535760 0.063 Uiso 1 1 calc R U . . .
C32 C 0.55863(13) 0.55393(11) 0.58931(9) 0.0454(5) Uani 1 1 d . . . . .
H32A H 0.598803 0.583753 0.568830 0.068 Uiso 1 1 calc R U . . .
H32B H 0.532314 0.518203 0.557170 0.068 Uiso 1 1 calc R U . . .
H32C H 0.587936 0.527932 0.627577 0.068 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.56941(13) 0.750000 0.0259(5) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C1 Cu1 C1 179.44(8) 2_756 . ?
C1 N1 C2 111.61(11) . . ?
C1 N1 C4 125.89(11) . . ?
C2 N1 C4 121.95(11) . . ?
C1 N2 C3 111.68(11) . . ?
C1 N2 C16 126.36(11) . . ?
C3 N2 C16 121.76(11) . . ?
N1 C1 N2 103.37(11) . . ?
N1 C1 Cu1 127.37(10) . . ?
N2 C1 Cu1 129.18(10) . . ?
C3 C2 N1 106.82(12) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.50(12) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 124.98(14) . . ?
C5 C4 N1 116.00(13) . . ?
C9 C4 N1 118.93(14) . . ?
C4 C5 C6 116.30(16) . . ?
C4 C5 C10 122.31(14) . . ?
C6 C5 C10 121.38(16) . . ?
C7 C6 C5 120.54(18) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.32(16) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 121.18(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 115.67(17) . . ?
C8 C9 C13 122.58(16) . . ?
C4 C9 C13 121.75(14) . . ?
C11 C10 C12 110.59(16) . . ?
C11 C10 C5 111.66(15) . . ?
C12 C10 C5 112.05(14) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C5 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.39(17) . . ?
C9 C13 C15 113.45(15) . . ?
C14 C13 C15 107.78(15) . . ?
C9 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.38(14) . . ?
C17 C16 N2 116.72(14) . . ?
C21 C16 N2 118.78(14) . . ?
C16 C17 C18 116.64(16) . . ?
C16 C17 C22 121.63(13) . . ?
C18 C17 C22 121.73(16) . . ?
C19 C18 C17 120.56(17) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 121.17(16) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 121.16(18) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 116.08(16) . . ?
C20 C21 C25 122.42(16) . . ?
C16 C21 C25 121.48(14) . . ?
C17 C22 C24 113.71(15) . . ?
C17 C22 C23 110.86(14) . . ?
C24 C22 C23 110.43(14) . . ?
C17 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 113.43(16) . . ?
C21 C25 C27 111.93(15) . . ?
C26 C25 C27 108.68(15) . . ?
C21 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O1 B1 113.48(9) . . ?
C30 O2 B1 114.07(13) . . ?
O1 C28 C29 112.37(13) . . ?
O1 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
O1 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C31 C29 C30 109.75(14) . . ?
C31 C29 C32 109.80(14) . . ?
C30 C29 C32 111.23(15) . . ?
C31 C29 C28 109.72(14) . . ?
C30 C29 C28 106.99(13) . . ?
C32 C29 C28 109.29(14) . . ?
O2 C30 C29 112.66(14) . . ?
O2 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
O2 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 B1 O2 107.07(18) 2_656 . ?
O2 B1 O1 108.35(7) 2_656 . ?
O2 B1 O1 111.71(6) . . ?
O2 B1 O1 111.72(6) 2_656 2_656 ?
O2 B1 O1 108.35(7) . 2_656 ?
O1 B1 O1 109.63(17) . 2_656 ?
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 C1 1.9201(13) 2_756 ?
Cu1 C1 1.9201(13) . ?
N1 C1 1.3589(17) . ?
N1 C2 1.3872(17) . ?
N1 C4 1.4418(18) . ?
N2 C1 1.3597(17) . ?
N2 C3 1.3893(17) . ?
N2 C16 1.4431(17) . ?
C2 C3 1.337(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 C9 1.403(2) . ?
C5 C6 1.399(2) . ?
C5 C10 1.528(2) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.526(3) . ?
C10 C11 1.516(3) . ?
C10 C12 1.520(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.536(2) . ?
C13 C15 1.542(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(2) . ?
C16 C21 1.399(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.522(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(3) . ?
C22 C24 1.526(2) . ?
C22 C23 1.532(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(2) . ?
C25 C27 1.538(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 C28 1.4055(19) . ?
O1 B1 1.4800(17) . ?
O2 C30 1.4100(19) . ?
O2 B1 1.4558(18) . ?
C28 C29 1.529(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.522(2) . ?
C29 C30 1.527(2) . ?
C29 C32 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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
C2 N1 C1 N2 1.19(15) . . . . ?
C4 N1 C1 N2 172.76(12) . . . . ?
C2 N1 C1 Cu1 -175.78(10) . . . . ?
C4 N1 C1 Cu1 -4.2(2) . . . . ?
C3 N2 C1 N1 -0.66(15) . . . . ?
C16 N2 C1 N1 174.31(13) . . . . ?
C3 N2 C1 Cu1 176.23(10) . . . . ?
C16 N2 C1 Cu1 -8.8(2) . . . . ?
C1 N1 C2 C3 -1.30(16) . . . . ?
C4 N1 C2 C3 -173.25(13) . . . . ?
N1 C2 C3 N2 0.81(15) . . . . ?
C1 N2 C3 C2 -0.10(16) . . . . ?
C16 N2 C3 C2 -175.34(13) . . . . ?
C1 N1 C4 C5 -90.08(16) . . . . ?
C2 N1 C4 C5 80.68(17) . . . . ?
C1 N1 C4 C9 93.18(17) . . . . ?
C2 N1 C4 C9 -96.06(16) . . . . ?
C9 C4 C5 C6 -0.6(2) . . . . ?
N1 C4 C5 C6 -177.16(13) . . . . ?
C9 C4 C5 C10 -179.87(14) . . . . ?
N1 C4 C5 C10 3.6(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C10 C5 C6 C7 179.25(15) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C4 -0.7(2) . . . . ?
C7 C8 C9 C13 -179.86(15) . . . . ?
C5 C4 C9 C8 1.0(2) . . . . ?
N1 C4 C9 C8 177.42(13) . . . . ?
C5 C4 C9 C13 -179.87(14) . . . . ?
N1 C4 C9 C13 -3.4(2) . . . . ?
C4 C5 C10 C11 108.32(18) . . . . ?
C6 C5 C10 C11 -70.9(2) . . . . ?
C4 C5 C10 C12 -126.99(17) . . . . ?
C6 C5 C10 C12 53.8(2) . . . . ?
C8 C9 C13 C14 14.9(2) . . . . ?
C4 C9 C13 C14 -164.16(15) . . . . ?
C8 C9 C13 C15 -108.48(19) . . . . ?
C4 C9 C13 C15 72.5(2) . . . . ?
C1 N2 C16 C17 -97.49(17) . . . . ?
C3 N2 C16 C17 77.02(17) . . . . ?
C1 N2 C16 C21 86.33(17) . . . . ?
C3 N2 C16 C21 -99.16(16) . . . . ?
C21 C16 C17 C18 0.1(2) . . . . ?
N2 C16 C17 C18 -175.81(13) . . . . ?
C21 C16 C17 C22 -179.41(14) . . . . ?
N2 C16 C17 C22 4.6(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C22 C17 C18 C19 179.26(15) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C16 -0.7(2) . . . . ?
C19 C20 C21 C25 177.82(15) . . . . ?
C17 C16 C21 C20 0.3(2) . . . . ?
N2 C16 C21 C20 176.21(13) . . . . ?
C17 C16 C21 C25 -178.17(14) . . . . ?
N2 C16 C21 C25 -2.3(2) . . . . ?
C16 C17 C22 C24 -147.35(15) . . . . ?
C18 C17 C22 C24 33.1(2) . . . . ?
C16 C17 C22 C23 87.52(17) . . . . ?
C18 C17 C22 C23 -92.00(18) . . . . ?
C20 C21 C25 C26 19.5(2) . . . . ?
C16 C21 C25 C26 -162.12(15) . . . . ?
C20 C21 C25 C27 -103.97(18) . . . . ?
C16 C21 C25 C27 74.46(19) . . . . ?
B1 O1 C28 C29 -55.24(16) . . . . ?
O1 C28 C29 C31 174.10(13) . . . . ?
O1 C28 C29 C30 55.09(17) . . . . ?
O1 C28 C29 C32 -65.45(17) . . . . ?
B1 O2 C30 C29 54.49(19) . . . . ?
C31 C29 C30 O2 -173.42(15) . . . . ?
C32 C29 C30 O2 64.87(19) . . . . ?
C28 C29 C30 O2 -54.43(19) . . . . ?
C30 O2 B1 O2 -169.05(15) . . . 2_656 ?
C30 O2 B1 O1 -50.57(18) . . . . ?
C30 O2 B1 O1 70.30(16) . . . 2_656 ?
C28 O1 B1 O2 168.80(11) . . . 2_656 ?
C28 O1 B1 O2 51.09(17) . . . . ?
C28 O1 B1 O1 -69.04(10) . . . 2_656 ?
