#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059864.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_7059864
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         'C32 H46 B Cu N2 O2, C4 H8 O'
_chemical_formula_sum            'C36 H54 B Cu N2 O3'
_chemical_formula_weight         637.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 93.438(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6114(2)
_cell_length_b                   15.0816(4)
_cell_length_c                   22.6645(5)
_cell_measurement_reflns_used    17684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2130
_cell_measurement_theta_min      4.5100
_cell_volume                     3620.63(14)
_computing_cell_refinement
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 Diamond, Crystal Impact, H. Putz and K. Brandenburg GbR, Bonn, Germany, 2020.
;
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 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 0.997
_diffrn_measured_fraction_theta_max 0.984
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.957
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74122
_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.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_recrystallization_method
;
 From THF/n-pentane -40°C.
;
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1035P)²+1.2649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                6564
_reflns_number_total             7627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03166f2.cif
_cod_data_source_block           wo74wo
_cod_depositor_comments
'Adding full bibliography for 7059863--7059868.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059864
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.67312(16) 0.53561(13) 0.70303(8) 0.0343(4) Uani 1 1 d . . . . .
C2 C 0.69052(19) 0.38729(14) 0.71943(9) 0.0388(4) Uani 1 1 d . . . . .
H2 H 0.687919 0.325207 0.712375 0.047 Uiso 1 1 calc R U . . .
C3 C 0.72662(19) 0.42790(14) 0.77042(9) 0.0387(4) Uani 1 1 d . . . . .
H3 H 0.754869 0.400335 0.806518 0.046 Uiso 1 1 calc R U . . .
C4 C 0.61870(17) 0.43597(14) 0.61815(8) 0.0353(4) Uani 1 1 d . . . . .
C5 C 0.49411(18) 0.40934(13) 0.60444(9) 0.0368(4) Uani 1 1 d . . . . .
C6 C 0.4607(2) 0.38740(14) 0.54607(9) 0.0410(4) Uani 1 1 d . . . . .
H6 H 0.376369 0.370091 0.535225 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5492(2) 0.39049(15) 0.50338(10) 0.0443(5) Uani 1 1 d . . . . .
H7 H 0.525791 0.373716 0.463828 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6712(2) 0.41790(15) 0.51829(9) 0.0435(5) Uani 1 1 d . . . . .
H8 H 0.730484 0.420246 0.488554 0.052 Uiso 1 1 calc R U . . .
C9 C 0.70924(19) 0.44217(15) 0.57593(9) 0.0402(4) Uani 1 1 d . . . . .
C10 C 0.39715(18) 0.40976(16) 0.65130(10) 0.0437(5) Uani 1 1 d . . . . .
H10 H 0.442599 0.396344 0.690204 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2931(2) 0.34005(17) 0.64072(14) 0.0569(6) Uani 1 1 d . . . . .
H11A H 0.240544 0.355593 0.605181 0.085 Uiso 1 1 calc R U . . .
H11B H 0.240600 0.338270 0.674845 0.085 Uiso 1 1 calc R U . . .
H11C H 0.331498 0.281742 0.635371 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3398(3) 0.50189(19) 0.65544(13) 0.0593(6) Uani 1 1 d . . . . .
H12A H 0.407389 0.545886 0.660994 0.089 Uiso 1 1 calc R U . . .
H12B H 0.285930 0.504121 0.689066 0.089 Uiso 1 1 calc R U . . .
H12C H 0.288999 0.514966 0.618927 0.089 Uiso 1 1 calc R U . . .
C13 C 0.8429(2) 0.47381(18) 0.59124(10) 0.0479(5) Uani 1 1 d . . . . .
H13 H 0.845989 0.497945 0.632403 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9373(2) 0.3971(2) 0.59006(17) 0.0735(9) Uani 1 1 d . . . . .
H14A H 0.918988 0.353769 0.620633 0.110 Uiso 1 1 calc R U . . .
H14B H 1.023194 0.419940 0.597575 0.110 Uiso 1 1 calc R U . . .
H14C H 0.930082 0.368382 0.551200 0.110 Uiso 1 1 calc R U . . .
C15 C 0.8806(2) 0.54789(17) 0.55033(12) 0.0524(5) Uani 1 1 d . . . . .
H15A H 0.879538 0.525642 0.509681 0.079 Uiso 1 1 calc R U . . .
H15B H 0.965665 0.568618 0.562574 0.079 Uiso 1 1 calc R U . . .
H15C H 0.820734 0.597143 0.552377 0.079 Uiso 1 1 calc R U . . .
C16 C 0.75220(17) 0.58429(13) 0.80335(8) 0.0350(4) Uani 1 1 d . . . . .
C17 C 0.6615(2) 0.62149(15) 0.83819(10) 0.0420(4) Uani 1 1 d . . . . .
C18 C 0.7040(3) 0.67793(17) 0.88362(11) 0.0542(6) Uani 1 1 d . . . . .
H18 H 0.644725 0.703233 0.908533 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8300(3) 0.69791(17) 0.89328(11) 0.0556(6) Uani 1 1 d . . . . .
H19 H 0.857037 0.736088 0.924898 0.067 Uiso 1 1 calc R U . . .
C20 C 0.9171(2) 0.66259(17) 0.85713(11) 0.0522(6) Uani 1 1 d . . . . .
H20 H 1.003688 0.677813 0.863713 0.063 Uiso 1 1 calc R U . . .
C21 C 0.88071(19) 0.60492(15) 0.81104(10) 0.0422(4) Uani 1 1 d . . . . .
C22 C 0.5210(2) 0.60443(18) 0.82546(12) 0.0525(5) Uani 1 1 d . . . . .
H22 H 0.510501 0.545407 0.805680 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4468(3) 0.6038(3) 0.88143(15) 0.0757(9) Uani 1 1 d . . . . .
H23A H 0.488123 0.563808 0.910693 0.114 Uiso 1 1 calc R U . . .
H23B H 0.360502 0.583232 0.871596 0.114 Uiso 1 1 calc R U . . .
H23C H 0.444450 0.663861 0.897784 0.114 Uiso 1 1 calc R U . . .
C24 C 0.4653(2) 0.6754(2) 0.78354(12) 0.0597(6) Uani 1 1 d . . . . .
H24A H 0.472460 0.733534 0.802778 0.090 Uiso 1 1 calc R U . . .
H24B H 0.376119 0.662168 0.773554 0.090 Uiso 1 1 calc R U . . .
H24C H 0.511468 0.676083 0.747376 0.090 Uiso 1 1 calc R U . . .
C25 C 0.9767(2) 0.5691(2) 0.77041(12) 0.0561(6) Uani 1 1 d . . . . .
H25 H 0.935690 0.519348 0.747295 0.067 Uiso 1 1 calc R U . . .
C26 C 1.0913(4) 0.5321(5) 0.80375(19) 0.146(3) Uani 1 1 d . . . . .
H26A H 1.136817 0.580036 0.824974 0.219 Uiso 1 1 calc R U . . .
H26B H 1.146587 0.504387 0.775945 0.219 Uiso 1 1 calc R U . . .
H26C H 1.065229 0.487606 0.832101 0.219 Uiso 1 1 calc R U . . .
C27 C 1.0111(4) 0.6393(3) 0.72684(16) 0.0866(11) Uani 1 1 d . . . . .
H27A H 1.051922 0.689157 0.748122 0.130 Uiso 1 1 calc R U . . .
H27B H 0.934461 0.660187 0.704817 0.130 Uiso 1 1 calc R U . . .
H27C H 1.069184 0.614266 0.699240 0.130 Uiso 1 1 calc R U . . .
C28 C 0.6959(2) 0.80784(16) 0.50483(10) 0.0492(5) Uani 1 1 d . . . . .
H28A H 0.616417 0.803834 0.479773 0.059 Uiso 1 1 calc R U . . .
H28B H 0.767018 0.799160 0.479077 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7057(2) 0.89883(15) 0.53242(10) 0.0453(5) Uani 1 1 d . . . . .
C30 C 0.6038(2) 0.90421(17) 0.57702(10) 0.0502(5) Uani 1 1 d . . . . .
H30A H 0.610768 0.961880 0.597827 0.060 Uiso 1 1 calc R U . . .
H30B H 0.519776 0.901668 0.555637 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6813(3) 0.97010(18) 0.48525(12) 0.0648(7) Uani 1 1 d . . . . .
H31A H 0.749617 0.969410 0.457985 0.097 Uiso 1 1 calc R U . . .
H31B H 0.678035 1.028383 0.504210 0.097 Uiso 1 1 calc R U . . .
H31C H 0.600743 0.958248 0.463274 0.097 Uiso 1 1 calc R U . . .
C32 C 0.8351(3) 0.9128(2) 0.56426(13) 0.0626(7) Uani 1 1 d . . . . .
H32A H 0.850480 0.866242 0.593947 0.094 Uiso 1 1 calc R U . . .
H32B H 0.837328 0.970906 0.583712 0.094 Uiso 1 1 calc R U . . .
H32C H 0.900477 0.910400 0.535549 0.094 Uiso 1 1 calc R U . . .
B1 B 0.6567(2) 0.75082(16) 0.60500(10) 0.0382(4) Uani 1 1 d . . . . .
N1 N 0.65790(14) 0.45357(11) 0.67923(7) 0.0341(3) Uani 1 1 d . . . . .
N2 N 0.71432(15) 0.51844(11) 0.75977(7) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.69806(16) 0.73901(11) 0.54824(7) 0.0483(4) Uani 1 1 d . . . . .
O2 O 0.61338(14) 0.83421(10) 0.61959(6) 0.0425(3) Uani 1 1 d . . . . .
Cu1 Cu 0.66082(3) 0.64593(2) 0.65917(2) 0.03677(12) 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 0.0181 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'
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'
Cu Cu -1.9646 0.5888 '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
N1 C1 N2 103.10(16) . . ?
N1 C1 Cu1 125.21(14) . . ?
N2 C1 Cu1 131.09(15) . . ?
C3 C2 N1 106.53(18) . . ?
C2 C3 N2 106.21(18) . . ?
C5 C4 C9 123.09(18) . . ?
C5 C4 N1 118.64(16) . . ?
C9 C4 N1 118.20(17) . . ?
C6 C5 C4 117.65(18) . . ?
C6 C5 C10 121.38(18) . . ?
C4 C5 C10 120.87(18) . . ?
C5 C6 C7 120.70(19) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 C9 121.53(19) . . ?
C8 C9 C4 116.83(19) . . ?
C8 C9 C13 120.79(18) . . ?
C4 C9 C13 122.37(18) . . ?
C12 C10 C5 109.66(18) . . ?
C12 C10 C11 110.39(19) . . ?
C5 C10 C11 113.5(2) . . ?
C9 C13 C15 111.60(19) . . ?
C9 C13 C14 111.2(2) . . ?
C15 C13 C14 110.38(19) . . ?
C17 C16 C21 122.62(19) . . ?
C17 C16 N2 119.36(17) . . ?
C21 C16 N2 117.93(17) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C22 120.9(2) . . ?
C16 C17 C22 121.6(2) . . ?
C19 C18 C17 121.4(2) . . ?
C18 C19 C20 120.1(2) . . ?
C19 C20 C21 121.4(2) . . ?
C20 C21 C16 117.1(2) . . ?
C20 C21 C25 120.8(2) . . ?
C16 C21 C25 122.1(2) . . ?
C17 C22 C24 109.7(2) . . ?
C17 C22 C23 112.9(2) . . ?
C24 C22 C23 108.7(2) . . ?
C26 C25 C27 111.8(3) . . ?
C26 C25 C21 112.4(2) . . ?
C27 C25 C21 110.2(3) . . ?
O1 C28 C29 112.17(18) . . ?
C28 C29 C30 106.8(2) . . ?
C28 C29 C32 111.1(2) . . ?
C30 C29 C32 109.4(2) . . ?
C28 C29 C31 110.2(2) . . ?
C30 C29 C31 109.2(2) . . ?
C32 C29 C31 110.1(2) . . ?
O2 C30 C29 112.55(18) . . ?
O2 B1 O1 117.58(19) . . ?
O2 B1 Cu1 124.49(16) . . ?
O1 B1 Cu1 117.92(16) . . ?
C1 N1 C2 112.24(16) . . ?
C1 N1 C4 124.69(16) . . ?
C2 N1 C4 122.99(17) . . ?
C1 N2 C3 111.90(17) . . ?
C1 N2 C16 125.33(17) . . ?
C3 N2 C16 122.56(16) . . ?
B1 O1 C28 123.29(18) . . ?
B1 O2 C30 121.35(17) . . ?
C1 Cu1 B1 172.45(9) . . ?
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
C1 N1 1.356(3) . ?
C1 N2 1.358(2) . ?
C1 Cu1 1.9386(19) . ?
C2 C3 1.343(3) . ?
C2 N1 1.383(3) . ?
C3 N2 1.391(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.399(3) . ?
C4 N1 1.446(2) . ?
C5 C6 1.389(3) . ?
C5 C10 1.522(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.393(3) . ?
C9 C13 1.517(3) . ?
C10 C12 1.522(4) . ?
C10 C11 1.533(3) . ?
C13 C15 1.521(3) . ?
C13 C14 1.532(4) . ?
C16 C17 1.399(3) . ?
C16 C21 1.399(3) . ?
C16 N2 1.441(3) . ?
C17 C18 1.390(3) . ?
C17 C22 1.523(3) . ?
C18 C19 1.375(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.396(3) . ?
C21 C25 1.513(3) . ?
C22 C24 1.527(4) . ?
C22 C23 1.532(4) . ?
C25 C26 1.500(4) . ?
C25 C27 1.508(4) . ?
C28 O1 1.429(3) . ?
C28 C29 1.509(3) . ?
C29 C30 1.526(3) . ?
C29 C32 1.527(4) . ?
C29 C31 1.527(3) . ?
C30 O2 1.430(3) . ?
B1 O2 1.386(3) . ?
B1 O1 1.395(3) . ?
B1 Cu1 2.001(2) . ?
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
N1 C2 C3 N2 0.2(2) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
N1 C4 C5 C6 -176.03(18) . . . . ?
C9 C4 C5 C10 -175.8(2) . . . . ?
N1 C4 C5 C10 7.5(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C10 C5 C6 C7 177.6(2) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C4 1.1(3) . . . . ?
C7 C8 C9 C13 -178.8(2) . . . . ?
C5 C4 C9 C8 -1.8(3) . . . . ?
N1 C4 C9 C8 174.96(19) . . . . ?
C5 C4 C9 C13 178.1(2) . . . . ?
N1 C4 C9 C13 -5.2(3) . . . . ?
C6 C5 C10 C12 -91.5(3) . . . . ?
C4 C5 C10 C12 84.9(2) . . . . ?
C6 C5 C10 C11 32.5(3) . . . . ?
C4 C5 C10 C11 -151.1(2) . . . . ?
C8 C9 C13 C15 51.7(3) . . . . ?
C4 C9 C13 C15 -128.2(2) . . . . ?
C8 C9 C13 C14 -72.0(3) . . . . ?
C4 C9 C13 C14 108.1(3) . . . . ?
C21 C16 C17 C18 -2.9(3) . . . . ?
N2 C16 C17 C18 173.6(2) . . . . ?
C21 C16 C17 C22 174.4(2) . . . . ?
N2 C16 C17 C22 -9.0(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C22 C17 C18 C19 -176.1(2) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C19 C20 C21 C25 177.9(2) . . . . ?
C17 C16 C21 C20 2.4(3) . . . . ?
N2 C16 C21 C20 -174.16(19) . . . . ?
C17 C16 C21 C25 -175.7(2) . . . . ?
N2 C16 C21 C25 7.7(3) . . . . ?
C18 C17 C22 C24 86.8(3) . . . . ?
C16 C17 C22 C24 -90.5(3) . . . . ?
C18 C17 C22 C23 -34.7(3) . . . . ?
C16 C17 C22 C23 148.1(2) . . . . ?
C20 C21 C25 C26 49.2(4) . . . . ?
C16 C21 C25 C26 -132.7(4) . . . . ?
C20 C21 C25 C27 -76.3(3) . . . . ?
C16 C21 C25 C27 101.8(3) . . . . ?
O1 C28 C29 C30 -52.2(3) . . . . ?
O1 C28 C29 C32 67.0(3) . . . . ?
O1 C28 C29 C31 -170.7(2) . . . . ?
C28 C29 C30 O2 55.4(3) . . . . ?
C32 C29 C30 O2 -64.9(3) . . . . ?
C31 C29 C30 O2 174.6(2) . . . . ?
N2 C1 N1 C2 -0.99(19) . . . . ?
Cu1 C1 N1 C2 170.91(13) . . . . ?
N2 C1 N1 C4 -177.88(16) . . . . ?
Cu1 C1 N1 C4 -6.0(2) . . . . ?
C3 C2 N1 C1 0.5(2) . . . . ?
C3 C2 N1 C4 177.43(16) . . . . ?
C5 C4 N1 C1 -103.3(2) . . . . ?
C9 C4 N1 C1 79.8(2) . . . . ?
C5 C4 N1 C2 80.1(2) . . . . ?
C9 C4 N1 C2 -96.7(2) . . . . ?
N1 C1 N2 C3 1.2(2) . . . . ?
Cu1 C1 N2 C3 -170.07(14) . . . . ?
N1 C1 N2 C16 175.97(16) . . . . ?
Cu1 C1 N2 C16 4.7(3) . . . . ?
C2 C3 N2 C1 -0.9(2) . . . . ?
C2 C3 N2 C16 -175.89(16) . . . . ?
C17 C16 N2 C1 88.5(2) . . . . ?
C21 C16 N2 C1 -94.8(2) . . . . ?
C17 C16 N2 C3 -97.2(2) . . . . ?
C21 C16 N2 C3 79.5(2) . . . . ?
O2 B1 O1 C28 -0.9(3) . . . . ?
Cu1 B1 O1 C28 177.87(17) . . . . ?
C29 C28 O1 B1 27.3(3) . . . . ?
O1 B1 O2 C30 3.8(3) . . . . ?
Cu1 B1 O2 C30 -174.92(17) . . . . ?
C29 C30 O2 B1 -32.6(3) . . . . ?
