#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059863.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_7059863
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, C7 H8'
_chemical_formula_sum            'C39 H54 B Cu N2 O2'
_chemical_formula_weight         657.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.490(9)
_cell_angle_beta                 96.621(11)
_cell_angle_gamma                93.591(9)
_cell_formula_units_Z            4
_cell_length_a                   12.4025(14)
_cell_length_b                   14.8764(19)
_cell_length_c                   20.461(2)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.28
_cell_measurement_theta_min      3.59
_cell_volume                     3733.8(7)
_computing_cell_refinement
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
 (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
 (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
 (compiled Aug 13 2014,18:06:01)
;
_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-2014/7 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/4) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24616
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_min         3.572
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
 (compiled Aug 13 2014,18:06:01)
 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       'fragment of plate'
_exptl_crystal_F_000             1408
_exptl_crystal_recrystallization_method
;
 From a solution in PhMe layered with n-pentane at -40 deg C.
;
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         24616
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                14196
_reflns_number_total             24616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03166f2.cif
_cod_data_source_block           cb44ck
_cod_depositor_comments
'Adding full bibliography for 7059863--7059868.cif.'
_cod_original_cell_volume        3733.7(7)
_cod_database_code               7059863
_shelx_shelxl_version_number     2014/7
_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'
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 0.3225(3) 0.4761(3) 0.1960(2) 0.0248(9) Uani 1 1 d . . . . .
C2 C 0.3051(4) 0.6286(3) 0.2070(2) 0.0267(10) Uani 1 1 d . . . . .
H2 H 0.3128 0.6910 0.1995 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2502(4) 0.5909(3) 0.2525(2) 0.0282(10) Uani 1 1 d . . . . .
H3 H 0.2117 0.6213 0.2837 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4098(4) 0.5735(3) 0.1184(2) 0.0271(10) Uani 1 1 d . . . . .
C5 C 0.3523(4) 0.5928(3) 0.0592(2) 0.0276(10) Uani 1 1 d . . . . .
C6 C 0.4126(4) 0.6154(3) 0.0083(2) 0.0307(10) Uani 1 1 d . . . . .
H6 H 0.3761 0.6282 -0.0332 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5256(4) 0.6195(3) 0.0178(2) 0.0325(11) Uani 1 1 d . . . . .
H7 H 0.5658 0.6368 -0.0168 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5793(4) 0.5986(3) 0.0764(2) 0.0328(11) Uani 1 1 d . . . . .
H8 H 0.6565 0.6010 0.0815 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5242(4) 0.5738(3) 0.1291(2) 0.0296(10) Uani 1 1 d . . . . .
C10 C 0.2285(4) 0.5848(3) 0.0487(2) 0.0332(11) Uani 1 1 d . . . . .
H10 H 0.2021 0.5912 0.0930 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1879(4) 0.4916(4) 0.0176(3) 0.0451(13) Uani 1 1 d . . . . .
H11A H 0.1083 0.4851 0.0146 0.068 Uiso 1 1 calc R U . . .
H11B H 0.2189 0.4454 0.0448 0.068 Uiso 1 1 calc R U . . .
H11C H 0.2103 0.4843 -0.0267 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1799(4) 0.6576(4) 0.0076(3) 0.0415(12) Uani 1 1 d . . . . .
H12A H 0.2054 0.7173 0.0287 0.062 Uiso 1 1 calc R U . . .
H12B H 0.1004 0.6505 0.0042 0.062 Uiso 1 1 calc R U . . .
H12C H 0.2028 0.6520 -0.0367 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5830(4) 0.5493(3) 0.1940(2) 0.0335(11) Uani 1 1 d . . . . .
H13 H 0.5378 0.4993 0.2103 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6957(4) 0.5147(4) 0.1873(3) 0.0402(12) Uani 1 1 d . . . . .
H14A H 0.6887 0.4644 0.1534 0.060 Uiso 1 1 calc R U . . .
H14B H 0.7264 0.4939 0.2296 0.060 Uiso 1 1 calc R U . . .
H14C H 0.7440 0.5636 0.1745 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5934(4) 0.6287(4) 0.2462(3) 0.0426(13) Uani 1 1 d . . . . .
H15A H 0.6363 0.6794 0.2314 0.064 Uiso 1 1 calc R U . . .
H15B H 0.6297 0.6102 0.2879 0.064 Uiso 1 1 calc R U . . .
H15C H 0.5207 0.6472 0.2529 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2082(4) 0.4365(3) 0.2851(2) 0.0291(10) Uani 1 1 d . . . . .
C17 C 0.2546(4) 0.4300(3) 0.3495(2) 0.0309(10) Uani 1 1 d . . . . .
C18 C 0.1956(4) 0.3775(3) 0.3896(3) 0.0389(12) Uani 1 1 d . . . . .
H18 H 0.2246 0.3716 0.4341 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0959(5) 0.3343(3) 0.3655(3) 0.0400(13) Uani 1 1 d . . . . .
H19 H 0.0564 0.2999 0.3936 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0535(4) 0.3409(3) 0.3010(3) 0.0357(11) Uani 1 1 d . . . . .
H20 H -0.0146 0.3100 0.2848 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1084(3) 0.3922(3) 0.2588(2) 0.0278(10) Uani 1 1 d . . . . .
C22 C 0.0609(4) 0.3970(3) 0.1873(3) 0.0349(11) Uani 1 1 d . . . . .
H22 H 0.1030 0.4469 0.1687 0.042 Uiso 1 1 calc R U . . .
C23 C 0.0756(5) 0.3101(4) 0.1472(3) 0.0501(14) Uani 1 1 d . . . . .
H23A H 0.1531 0.2993 0.1504 0.075 Uiso 1 1 calc R U . . .
H23B H 0.0474 0.3153 0.1010 0.075 Uiso 1 1 calc R U . . .
H23C H 0.0358 0.2595 0.1645 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0588(4) 0.4192(4) 0.1804(3) 0.0493(14) Uani 1 1 d . . . . .
H24A H -0.1031 0.3692 0.1952 0.074 Uiso 1 1 calc R U . . .
H24B H -0.0834 0.4280 0.1342 0.074 Uiso 1 1 calc R U . . .
H24C H -0.0663 0.4745 0.2076 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3637(4) 0.4779(4) 0.3767(3) 0.0409(12) Uani 1 1 d . . . . .
H25 H 0.3936 0.5075 0.3394 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4439(6) 0.4118(5) 0.4013(5) 0.089(3) Uani 1 1 d . . . . .
H26A H 0.4227 0.3879 0.4420 0.133 Uiso 1 1 calc R U . . .
H26B H 0.5169 0.4425 0.4103 0.133 Uiso 1 1 calc R U . . .
H26C H 0.4443 0.3620 0.3678 0.133 Uiso 1 1 calc R U . . .
C27 C 0.3519(6) 0.5516(6) 0.4292(4) 0.087(3) Uani 1 1 d . . . . .
H27A H 0.2975 0.5920 0.4120 0.131 Uiso 1 1 calc R U . . .
H27B H 0.4220 0.5861 0.4414 0.131 Uiso 1 1 calc R U . . .
H27C H 0.3284 0.5245 0.4681 0.131 Uiso 1 1 calc R U . . .
C28 C 0.5409(4) 0.1153(3) 0.1750(2) 0.0355(11) Uani 1 1 d . . . . .
H28A H 0.4901 0.0608 0.1724 0.043 Uiso 1 1 calc R U . . .
H28B H 0.6002 0.1090 0.2108 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5886(4) 0.1205(3) 0.1105(3) 0.0330(11) Uani 1 1 d . . . . .
C30 C 0.4946(5) 0.1361(4) 0.0591(3) 0.0429(13) Uani 1 1 d . . . . .
H30A H 0.5223 0.1440 0.0162 0.052 Uiso 1 1 calc R U . . .
H30B H 0.4422 0.0824 0.0537 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6766(4) 0.1975(4) 0.1146(3) 0.0473(14) Uani 1 1 d . . . . .
H31A H 0.7050 0.2004 0.0720 0.071 Uiso 1 1 calc R U . . .
H31B H 0.7358 0.1871 0.1488 0.071 Uiso 1 1 calc R U . . .
H31C H 0.6456 0.2547 0.1258 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6359(5) 0.0309(4) 0.0937(3) 0.0474(14) Uani 1 1 d . . . . .
H32A H 0.5792 -0.0183 0.0921 0.071 Uiso 1 1 calc R U . . .
H32B H 0.6958 0.0210 0.1275 0.071 Uiso 1 1 calc R U . . .
H32C H 0.6632 0.0325 0.0506 0.071 Uiso 1 1 calc R U . . .
N1 N 0.3489(3) 0.5577(2) 0.17306(18) 0.0258(8) Uani 1 1 d . . . . .
N2 N 0.2607(3) 0.4991(2) 0.24493(18) 0.0242(8) Uani 1 1 d . . . . .
O1 O 0.4837(3) 0.1935(2) 0.19109(16) 0.0349(8) Uani 1 1 d . . . . .
O2 O 0.4393(3) 0.2152(2) 0.07770(18) 0.0426(9) Uani 1 1 d . . . . .
Cu1 Cu 0.37237(6) 0.36077(5) 0.16897(4) 0.03050(18) Uani 1 1 d . . . . .
B1 B 0.4379(5) 0.2455(4) 0.1438(3) 0.0333(12) Uani 1 1 d . . . . .
C1A C 0.1932(4) 0.9928(3) 0.3073(2) 0.0293(10) Uani 1 1 d . . . . .
C2A C 0.2823(4) 1.1086(3) 0.2628(2) 0.0296(10) Uani 1 1 d . . . . .
H2A H 0.3277 1.1396 0.2358 0.035 Uiso 1 1 calc R U . . .
C3A C 0.2259(4) 1.1464(3) 0.3085(2) 0.0288(10) Uani 1 1 d . . . . .
H3A H 0.2235 1.2090 0.3202 0.035 Uiso 1 1 calc R U . . .
C4A C 0.3021(4) 0.9535(3) 0.2158(2) 0.0280(10) Uani 1 1 d . . . . .
C5A C 0.2546(4) 0.9484(3) 0.1507(2) 0.0319(11) Uani 1 1 d . . . . .
C6A C 0.2994(4) 0.8915(3) 0.1054(3) 0.0367(11) Uani 1 1 d . . . . .
H6A H 0.2687 0.8863 0.0605 0.044 Uiso 1 1 calc R U . . .
C7A C 0.3876(4) 0.8427(3) 0.1251(3) 0.0362(11) Uani 1 1 d . . . . .
H7A H 0.4176 0.8050 0.0937 0.043 Uiso 1 1 calc R U . . .
C8A C 0.4317(4) 0.8487(3) 0.1902(3) 0.0350(11) Uani 1 1 d . . . . .
H8A H 0.4914 0.8142 0.2032 0.042 Uiso 1 1 calc R U . . .
C9A C 0.3906(4) 0.9046(3) 0.2376(2) 0.0296(10) Uani 1 1 d . . . . .
C10A C 0.1556(4) 0.9992(3) 0.1285(3) 0.0368(11) Uani 1 1 d . . . . .
H10A H 0.1404 1.0389 0.1671 0.044 Uiso 1 1 calc R U . . .
C11A C 0.0566(5) 0.9344(5) 0.1091(4) 0.081(3) Uani 1 1 d . . . . .
H11D H -0.0068 0.9685 0.0967 0.122 Uiso 1 1 calc R U . . .
H11E H 0.0432 0.8988 0.1465 0.122 Uiso 1 1 calc R U . . .
H11F H 0.0693 0.8938 0.0717 0.122 Uiso 1 1 calc R U . . .
C12A C 0.1760(6) 1.0601(5) 0.0735(4) 0.069(2) Uani 1 1 d . . . . .
H12D H 0.2406 1.1011 0.0876 0.103 Uiso 1 1 calc R U . . .
H12E H 0.1128 1.0953 0.0634 0.103 Uiso 1 1 calc R U . . .
H12F H 0.1879 1.0230 0.0340 0.103 Uiso 1 1 calc R U . . .
C13A C 0.4412(4) 0.9087(3) 0.3091(3) 0.0363(11) Uani 1 1 d . . . . .
H13A H 0.4086 0.9585 0.3334 0.044 Uiso 1 1 calc R U . . .
C14A C 0.4128(5) 0.8211(4) 0.3405(3) 0.0448(13) Uani 1 1 d . . . . .
H14D H 0.4422 0.7706 0.3170 0.067 Uiso 1 1 calc R U . . .
H14E H 0.3335 0.8109 0.3379 0.067 Uiso 1 1 calc R U . . .
H14F H 0.4444 0.8257 0.3869 0.067 Uiso 1 1 calc R U . . .
C15A C 0.5639(4) 0.9310(4) 0.3159(3) 0.0504(15) Uani 1 1 d . . . . .
H15D H 0.5991 0.8804 0.2965 0.076 Uiso 1 1 calc R U . . .
H15E H 0.5919 0.9415 0.3627 0.076 Uiso 1 1 calc R U . . .
H15F H 0.5795 0.9854 0.2930 0.076 Uiso 1 1 calc R U . . .
C16A C 0.1020(4) 1.0873(3) 0.3867(2) 0.0292(10) Uani 1 1 d . . . . .
C17A C 0.1496(4) 1.1142(3) 0.4505(2) 0.0305(10) Uani 1 1 d . . . . .
C18A C 0.0809(4) 1.1263(3) 0.4990(3) 0.0363(11) Uani 1 1 d . . . . .
H18A H 0.1111 1.1434 0.5432 0.044 Uiso 1 1 calc R U . . .
C19A C -0.0310(4) 1.1139(3) 0.4835(3) 0.0404(12) Uani 1 1 d . . . . .
H19A H -0.0769 1.1235 0.5171 0.048 Uiso 1 1 calc R U . . .
C20A C -0.0761(4) 1.0879(3) 0.4206(3) 0.0402(12) Uani 1 1 d . . . . .
H20A H -0.1530 1.0800 0.4111 0.048 Uiso 1 1 calc R U . . .
C21A C -0.0117(4) 1.0727(3) 0.3697(3) 0.0344(11) Uani 1 1 d . . . . .
C22A C 0.2733(4) 1.1248(3) 0.4672(2) 0.0319(10) Uani 1 1 d . . . . .
H22A H 0.3049 1.1442 0.4271 0.038 Uiso 1 1 calc R U . . .
C23A C 0.3160(4) 1.0334(3) 0.4830(3) 0.0400(12) Uani 1 1 d . . . . .
H23D H 0.2850 1.0120 0.5217 0.060 Uiso 1 1 calc R U . . .
H23E H 0.3955 1.0398 0.4923 0.060 Uiso 1 1 calc R U . . .
H23F H 0.2949 0.9897 0.4452 0.060 Uiso 1 1 calc R U . . .
C24A C 0.3114(4) 1.1957(3) 0.5234(3) 0.0411(12) Uani 1 1 d . . . . .
H24D H 0.2808 1.2532 0.5132 0.062 Uiso 1 1 calc R U . . .
H24E H 0.3910 1.2038 0.5287 0.062 Uiso 1 1 calc R U . . .
H24F H 0.2868 1.1759 0.5644 0.062 Uiso 1 1 calc R U . . .
C25A C -0.0631(4) 1.0426(4) 0.3002(3) 0.0460(14) Uani 0.650(10) 1 d D . P A 1
H25A H -0.0119 0.9996 0.2837 0.055 Uiso 0.650(10) 1 calc R U P A 1
C26A C -0.1691(7) 0.9862(7) 0.2977(7) 0.053(3) Uani 0.650(10) 1 d D . P A 1
H26D H -0.2267 1.0251 0.3079 0.079 Uiso 0.650(10) 1 calc R U P A 1
H26E H -0.1614 0.9404 0.3301 0.079 Uiso 0.650(10) 1 calc R U P A 1
H26F H -0.1881 0.9565 0.2534 0.079 Uiso 0.650(10) 1 calc R U P A 1
C27A C -0.0659(8) 1.1144(6) 0.2521(5) 0.054(2) Uani 0.650(10) 1 d D . P A 1
H27D H -0.0829 1.0864 0.2072 0.082 Uiso 0.650(10) 1 calc R U P A 1
H27E H 0.0052 1.1482 0.2564 0.082 Uiso 0.650(10) 1 calc R U P A 1
H27F H -0.1219 1.1555 0.2613 0.082 Uiso 0.650(10) 1 calc R U P A 1
C25B C -0.0631(4) 1.0426(4) 0.3002(3) 0.0460(14) Uani 0.350(10) 1 d D . P A 2
H25B H -0.0061 1.0343 0.2700 0.055 Uiso 0.350(10) 1 calc R U P A 2
C26B C -0.1369(15) 0.9583(10) 0.2988(16) 0.053(3) Uani 0.350(10) 1 d D . P A 2
H26G H -0.1902 0.9672 0.3299 0.079 Uiso 0.350(10) 1 calc R U P A 2
H26H H -0.0937 0.9078 0.3112 0.079 Uiso 0.350(10) 1 calc R U P A 2
H26I H -0.1749 0.9450 0.2542 0.079 Uiso 0.350(10) 1 calc R U P A 2
C27B C -0.1368(14) 1.1213(9) 0.2786(10) 0.054(2) Uani 0.350(10) 1 d D . P A 2
H27G H -0.1672 1.1093 0.2323 0.082 Uiso 0.350(10) 1 calc R U P A 2
H27H H -0.0927 1.1788 0.2840 0.082 Uiso 0.350(10) 1 calc R U P A 2
H27I H -0.1962 1.1243 0.3062 0.082 Uiso 0.350(10) 1 calc R U P A 2
C28A C -0.1220(4) 0.6777(3) 0.3540(3) 0.0384(12) Uani 1 1 d . . . . .
H28C H -0.1501 0.6509 0.3093 0.046 Uiso 1 1 calc R U . . .
H28D H -0.1853 0.6922 0.3771 0.046 Uiso 1 1 calc R U . . .
C29A C -0.0596(4) 0.6088(3) 0.3911(2) 0.0313(10) Uani 1 1 d . . . . .
C30A C 0.0418(4) 0.5965(3) 0.3570(3) 0.0378(12) Uani 1 1 d . . . . .
H30C H 0.0883 0.5550 0.3815 0.045 Uiso 1 1 calc R U . . .
H30D H 0.0201 0.5683 0.3119 0.045 Uiso 1 1 calc R U . . .
C31A C -0.0275(5) 0.6400(4) 0.4627(3) 0.0451(13) Uani 1 1 d . . . . .
H31D H 0.0200 0.6957 0.4657 0.068 Uiso 1 1 calc R U . . .
H31E H 0.0114 0.5932 0.4853 0.068 Uiso 1 1 calc R U . . .
H31F H -0.0929 0.6514 0.4837 0.068 Uiso 1 1 calc R U . . .
C32A C -0.1284(4) 0.5193(3) 0.3858(3) 0.0442(13) Uani 1 1 d . . . . .
H32D H -0.1944 0.5274 0.4070 0.066 Uiso 1 1 calc R U . . .
H32E H -0.0864 0.4737 0.4077 0.066 Uiso 1 1 calc R U . . .
H32F H -0.1486 0.4994 0.3392 0.066 Uiso 1 1 calc R U . . .
N1A N 0.2611(3) 1.0159(2) 0.26246(18) 0.0266(8) Uani 1 1 d . . . . .
N2A N 0.1720(3) 1.0748(2) 0.33519(19) 0.0271(8) Uani 1 1 d . . . . .
O1A O -0.0582(3) 0.7596(2) 0.34786(17) 0.0344(8) Uani 1 1 d . . . . .
O2A O 0.1036(3) 0.6804(2) 0.35302(18) 0.0367(8) Uani 1 1 d . . . . .
Cu1A Cu 0.13169(5) 0.87710(4) 0.32773(3) 0.02900(17) Uani 1 1 d . . . . .
B1A B 0.0542(4) 0.7607(4) 0.3454(3) 0.0294(11) Uani 1 1 d . . . . .
C40 C 0.2686(5) 0.7160(4) 0.5790(3) 0.0482(14) Uani 1 1 d . . . . .
H40 H 0.2072 0.6737 0.5746 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2916(5) 0.7608(4) 0.5252(3) 0.0515(15) Uani 1 1 d . . . . .
H41 H 0.2478 0.7484 0.4840 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3795(5) 0.8242(4) 0.5314(3) 0.0527(15) Uani 1 1 d . . . . .
H42 H 0.3955 0.8564 0.4947 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4438(5) 0.8404(4) 0.5915(3) 0.0485(14) Uani 1 1 d . . . . .
H43 H 0.5044 0.8835 0.5957 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4204(4) 0.7947(4) 0.6447(3) 0.0414(12) Uani 1 1 d . . . . .
H44 H 0.4647 0.8068 0.6857 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3317(5) 0.7302(4) 0.6395(3) 0.0431(13) Uani 1 1 d . . . . .
C46 C 0.3091(6) 0.6787(5) 0.6968(3) 0.072(2) Uani 1 1 d . . . . .
H46A H 0.2312 0.6771 0.7011 0.107 Uiso 1 1 calc R U . . .
H46B H 0.3505 0.7080 0.7370 0.107 Uiso 1 1 calc R U . . .
H46C H 0.3309 0.6169 0.6901 0.107 Uiso 1 1 calc R U . . .
C33 C 0.1207(4) 0.2804(3) 0.9345(3) 0.0371(11) Uani 1 1 d . . . . .
H33 H 0.0768 0.3123 0.9617 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2121(4) 0.2417(3) 0.9636(3) 0.0394(12) Uani 1 1 d . . . . .
H34 H 0.2299 0.2469 1.0102 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2765(4) 0.1956(3) 0.9241(3) 0.0425(13) Uani 1 1 d . . . . .
H35 H 0.3397 0.1699 0.9434 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2485(4) 0.1871(3) 0.8559(3) 0.0403(12) Uani 1 1 d . . . . .
H36 H 0.2919 0.1544 0.8288 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1569(4) 0.2263(3) 0.8275(3) 0.0355(11) Uani 1 1 d . . . . .
H37 H 0.1384 0.2207 0.7810 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0924(4) 0.2736(3) 0.8669(3) 0.0354(11) Uani 1 1 d . . . . .
C39 C -0.0083(5) 0.3142(4) 0.8359(3) 0.0508(15) Uani 1 1 d . . . . .
H39A H -0.0720 0.2723 0.8375 0.076 Uiso 1 1 calc R U . . .
H39B H -0.0003 0.3251 0.7898 0.076 Uiso 1 1 calc R U . . .
H39C H -0.0178 0.3714 0.8602 0.076 Uiso 1 1 calc R U . . .
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'
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'
B B 0.0090 0.0039 '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 102.4(4) . . ?
N1 C1 Cu1 127.1(3) . . ?
N2 C1 Cu1 130.4(3) . . ?
C3 C2 N1 106.2(4) . . ?
C2 C3 N2 106.5(4) . . ?
C5 C4 C9 123.9(4) . . ?
C5 C4 N1 117.7(4) . . ?
C9 C4 N1 118.3(4) . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 C10 121.6(4) . . ?
C6 C5 C10 121.0(4) . . ?
C7 C6 C5 120.6(5) . . ?
C8 C7 C6 120.4(4) . . ?
C7 C8 C9 122.2(4) . . ?
C8 C9 C4 115.7(5) . . ?
C8 C9 C13 122.5(4) . . ?
C4 C9 C13 121.8(4) . . ?
C11 C10 C5 110.0(4) . . ?
C11 C10 C12 110.3(4) . . ?
C5 C10 C12 113.4(4) . . ?
C9 C13 C15 111.5(4) . . ?
C9 C13 C14 113.1(4) . . ?
C15 C13 C14 109.9(4) . . ?
C17 C16 C21 123.4(4) . . ?
C17 C16 N2 118.2(4) . . ?
C21 C16 N2 118.2(4) . . ?
C16 C17 C18 117.0(5) . . ?
C16 C17 C25 122.4(4) . . ?
C18 C17 C25 120.6(5) . . ?
C19 C18 C17 120.9(5) . . ?
C20 C19 C18 120.3(5) . . ?
C19 C20 C21 121.3(5) . . ?
C20 C21 C16 117.0(5) . . ?
C20 C21 C22 120.3(4) . . ?
C16 C21 C22 122.7(4) . . ?
C21 C22 C23 110.6(4) . . ?
C21 C22 C24 112.5(4) . . ?
C23 C22 C24 111.1(5) . . ?
C26 C25 C27 111.7(6) . . ?
C26 C25 C17 111.3(5) . . ?
C27 C25 C17 111.8(5) . . ?
O1 C28 C29 112.8(4) . . ?
C28 C29 C30 106.0(4) . . ?
C28 C29 C31 111.0(4) . . ?
C30 C29 C31 110.6(4) . . ?
C28 C29 C32 109.0(4) . . ?
C30 C29 C32 110.1(4) . . ?
C31 C29 C32 110.1(4) . . ?
O2 C30 C29 111.5(4) . . ?
C1 N1 C2 112.1(4) . . ?
C1 N1 C4 126.5(4) . . ?
C2 N1 C4 121.3(4) . . ?
C1 N2 C3 112.8(4) . . ?
C1 N2 C16 125.7(4) . . ?
C3 N2 C16 121.5(4) . . ?
B1 O1 C28 122.3(4) . . ?
B1 O2 C30 122.0(4) . . ?
C1 Cu1 B1 174.8(2) . . ?
O1 B1 O2 117.4(4) . . ?
O1 B1 Cu1 120.9(4) . . ?
O2 B1 Cu1 121.7(4) . . ?
N1A C1A N2A 102.8(4) . . ?
N1A C1A Cu1A 131.5(3) . . ?
N2A C1A Cu1A 125.6(3) . . ?
C3A C2A N1A 106.9(4) . . ?
C2A C3A N2A 105.9(4) . . ?
C5A C4A C9A 123.3(4) . . ?
C5A C4A N1A 118.0(4) . . ?
C9A C4A N1A 118.6(4) . . ?
C4A C5A C6A 117.2(5) . . ?
C4A C5A C10A 122.5(4) . . ?
C6A C5A C10A 120.2(5) . . ?
C7A C6A C5A 121.1(5) . . ?
C8A C7A C6A 120.0(5) . . ?
C7A C8A C9A 121.5(5) . . ?
C4A C9A C8A 116.9(5) . . ?
C4A C9A C13A 123.3(4) . . ?
C8A C9A C13A 119.8(4) . . ?
C11A C10A C12A 111.6(6) . . ?
C11A C10A C5A 110.7(5) . . ?
C12A C10A C5A 112.2(4) . . ?
C9A C13A C15A 111.9(4) . . ?
C9A C13A C14A 110.7(4) . . ?
C15A C13A C14A 111.6(4) . . ?
C17A C16A C21A 123.0(4) . . ?
C17A C16A N2A 118.7(4) . . ?
C21A C16A N2A 118.4(4) . . ?
C18A C17A C16A 117.7(4) . . ?
C18A C17A C22A 121.2(4) . . ?
C16A C17A C22A 121.0(4) . . ?
C19A C18A C17A 120.7(5) . . ?
C20A C19A C18A 120.6(5) . . ?
C19A C20A C21A 121.7(5) . . ?
C20A C21A C16A 116.4(5) . . ?
C20A C21A C25B 120.9(5) . . ?
C16A C21A C25B 122.7(4) . . ?
C20A C21A C25A 120.9(5) . . ?
C16A C21A C25A 122.7(4) . . ?
C24A C22A C17A 113.4(4) . . ?
C24A C22A C23A 110.6(4) . . ?
C17A C22A C23A 109.5(4) . . ?
C27A C25A C26A 113.8(7) . . ?
C27A C25A C21A 115.4(6) . . ?
C26A C25A C21A 113.8(7) . . ?
C26B C25B C21A 111.9(13) . . ?
C26B C25B C27B 107.2(10) . . ?
C21A C25B C27B 104.8(8) . . ?
O1A C28A C29A 113.5(4) . . ?
C31A C29A C28A 111.9(4) . . ?
C31A C29A C30A 109.9(4) . . ?
C28A C29A C30A 106.1(4) . . ?
C31A C29A C32A 110.0(4) . . ?
C28A C29A C32A 109.5(4) . . ?
C30A C29A C32A 109.3(4) . . ?
O2A C30A C29A 112.2(4) . . ?
C1A N1A C2A 112.2(4) . . ?
C1A N1A C4A 125.4(4) . . ?
C2A N1A C4A 122.3(4) . . ?
C1A N2A C3A 112.2(4) . . ?
C1A N2A C16A 124.7(4) . . ?
C3A N2A C16A 123.1(4) . . ?
B1A O1A C28A 121.7(4) . . ?
B1A O2A C30A 122.0(4) . . ?
C1A Cu1A B1A 174.6(2) . . ?
O2A B1A O1A 117.8(4) . . ?
O2A B1A Cu1A 124.4(4) . . ?
O1A B1A Cu1A 117.8(3) . . ?
C41 C40 C45 122.3(6) . . ?
C40 C41 C42 119.3(6) . . ?
C41 C42 C43 119.7(6) . . ?
C44 C43 C42 120.3(6) . . ?
C43 C44 C45 120.9(6) . . ?
C40 C45 C44 117.3(5) . . ?
C40 C45 C46 122.1(5) . . ?
C44 C45 C46 120.6(5) . . ?
C38 C33 C34 121.6(5) . . ?
C35 C34 C33 119.3(5) . . ?
C34 C35 C36 119.9(5) . . ?
C37 C36 C35 120.1(5) . . ?
C38 C37 C36 120.3(5) . . ?
C33 C38 C37 118.8(5) . . ?
C33 C38 C39 121.2(5) . . ?
C37 C38 C39 120.0(5) . . ?
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 1.362(6) . ?
C1 N2 1.369(6) . ?
C1 Cu1 1.932(4) . ?
C2 C3 1.344(6) . ?
C2 N1 1.401(5) . ?
C3 N2 1.381(6) . ?
C4 C5 1.387(7) . ?
C4 C9 1.411(6) . ?
C4 N1 1.443(6) . ?
C5 C6 1.396(7) . ?
C5 C10 1.522(6) . ?
C6 C7 1.390(7) . ?
C7 C8 1.366(7) . ?
C8 C9 1.398(7) . ?
C9 C13 1.514(7) . ?
C10 C11 1.521(7) . ?
C10 C12 1.523(7) . ?
C13 C15 1.533(7) . ?
C13 C14 1.538(6) . ?
C16 C17 1.389(7) . ?
C16 C21 1.398(7) . ?
C16 N2 1.452(6) . ?
C17 C18 1.401(7) . ?
C17 C25 1.519(7) . ?
C18 C19 1.381(8) . ?
C19 C20 1.375(8) . ?
C20 C21 1.393(7) . ?
C21 C22 1.520(7) . ?
C22 C23 1.521(7) . ?
C22 C24 1.533(7) . ?
C25 C26 1.510(8) . ?
C25 C27 1.514(8) . ?
C28 O1 1.441(5) . ?
C28 C29 1.512(7) . ?
C29 C30 1.516(7) . ?
C29 C31 1.524(7) . ?
C29 C32 1.525(7) . ?
C30 O2 1.451(6) . ?
O1 B1 1.369(7) . ?
O2 B1 1.403(7) . ?
Cu1 B1 2.007(6) . ?
C1A N1A 1.359(6) . ?
C1A N2A 1.370(6) . ?
C1A Cu1A 1.928(5) . ?
C2A C3A 1.348(6) . ?
C2A N1A 1.388(6) . ?
C3A N2A 1.395(6) . ?
C4A C5A 1.388(7) . ?
C4A C9A 1.400(7) . ?
C4A N1A 1.447(6) . ?
C5A C6A 1.403(7) . ?
C5A C10A 1.521(7) . ?
C6A C7A 1.386(7) . ?
C7A C8A 1.375(7) . ?
C8A C9A 1.401(7) . ?
C9A C13A 1.519(7) . ?
C10A C11A 1.513(7) . ?
C10A C12A 1.520(7) . ?
C13A C15A 1.525(7) . ?
C13A C14A 1.527(7) . ?
C16A C17A 1.393(7) . ?
C16A C21A 1.413(7) . ?
C16A N2A 1.452(6) . ?
C17A C18A 1.391(7) . ?
C17A C22A 1.529(6) . ?
C18A C19A 1.387(7) . ?
C19A C20A 1.367(8) . ?
C20A C21A 1.400(7) . ?
C21A C25B 1.518(8) . ?
C21A C25A 1.518(8) . ?
C22A C24A 1.524(7) . ?
C22A C23A 1.530(6) . ?
C25A C27A 1.495(9) . ?
C25A C26A 1.508(9) . ?
C25B C26B 1.502(12) . ?
C25B C27B 1.583(12) . ?
C28A O1A 1.430(6) . ?
C28A C29A 1.512(7) . ?
C29A C31A 1.511(7) . ?
C29A C30A 1.523(6) . ?
C29A C32A 1.526(7) . ?
C30A O2A 1.434(6) . ?
O1A B1A 1.399(6) . ?
O2A B1A 1.386(6) . ?
Cu1A B1A 2.000(5) . ?
C40 C41 1.369(8) . ?
C40 C45 1.383(8) . ?
C41 C42 1.384(9) . ?
C42 C43 1.385(9) . ?
C43 C44 1.367(8) . ?
C44 C45 1.404(7) . ?
C45 C46 1.482(8) . ?
C33 C38 1.383(7) . ?
C33 C34 1.392(7) . ?
C34 C35 1.382(8) . ?
C35 C36 1.395(8) . ?
C36 C37 1.393(7) . ?
C37 C38 1.391(7) . ?
C38 C39 1.511(7) . ?
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 -0.5(5) . . . . ?
C9 C4 C5 C6 -1.3(7) . . . . ?
N1 C4 C5 C6 174.8(4) . . . . ?
C9 C4 C5 C10 175.4(4) . . . . ?
N1 C4 C5 C10 -8.5(6) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C10 C5 C6 C7 -177.7(4) . . . . ?
C5 C6 C7 C8 2.1(7) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 C4 -1.3(7) . . . . ?
C7 C8 C9 C13 179.2(5) . . . . ?
C5 C4 C9 C8 2.4(7) . . . . ?
N1 C4 C9 C8 -173.7(4) . . . . ?
C5 C4 C9 C13 -178.0(4) . . . . ?
N1 C4 C9 C13 5.9(7) . . . . ?
C4 C5 C10 C11 -93.0(5) . . . . ?
C6 C5 C10 C11 83.6(6) . . . . ?
C4 C5 C10 C12 143.1(5) . . . . ?
C6 C5 C10 C12 -40.4(6) . . . . ?
C8 C9 C13 C15 99.4(5) . . . . ?
C4 C9 C13 C15 -80.1(6) . . . . ?
C8 C9 C13 C14 -25.0(7) . . . . ?
C4 C9 C13 C14 155.5(4) . . . . ?
C21 C16 C17 C18 -1.4(7) . . . . ?
N2 C16 C17 C18 172.5(4) . . . . ?
C21 C16 C17 C25 179.3(5) . . . . ?
N2 C16 C17 C25 -6.8(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C25 C17 C18 C19 179.4(5) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C16 0.0(7) . . . . ?
C19 C20 C21 C22 178.8(4) . . . . ?
C17 C16 C21 C20 1.4(7) . . . . ?
N2 C16 C21 C20 -172.5(4) . . . . ?
C17 C16 C21 C22 -177.4(4) . . . . ?
N2 C16 C21 C22 8.7(6) . . . . ?
C20 C21 C22 C23 -75.4(5) . . . . ?
C16 C21 C22 C23 103.4(5) . . . . ?
C20 C21 C22 C24 49.5(6) . . . . ?
C16 C21 C22 C24 -131.7(5) . . . . ?
C16 C17 C25 C26 -121.6(6) . . . . ?
C18 C17 C25 C26 59.2(7) . . . . ?
C16 C17 C25 C27 112.7(6) . . . . ?
C18 C17 C25 C27 -66.5(7) . . . . ?
O1 C28 C29 C30 -55.1(5) . . . . ?
O1 C28 C29 C31 65.0(6) . . . . ?
O1 C28 C29 C32 -173.6(4) . . . . ?
C28 C29 C30 O2 55.3(6) . . . . ?
C31 C29 C30 O2 -65.1(6) . . . . ?
C32 C29 C30 O2 173.1(4) . . . . ?
N2 C1 N1 C2 0.3(5) . . . . ?
Cu1 C1 N1 C2 -175.3(3) . . . . ?
N2 C1 N1 C4 -176.8(4) . . . . ?
Cu1 C1 N1 C4 7.7(6) . . . . ?
C3 C2 N1 C1 0.2(5) . . . . ?
C3 C2 N1 C4 177.4(4) . . . . ?
C5 C4 N1 C1 103.5(5) . . . . ?
C9 C4 N1 C1 -80.2(6) . . . . ?
C5 C4 N1 C2 -73.3(6) . . . . ?
C9 C4 N1 C2 103.0(5) . . . . ?
N1 C1 N2 C3 -0.6(5) . . . . ?
Cu1 C1 N2 C3 174.7(3) . . . . ?
N1 C1 N2 C16 178.1(4) . . . . ?
Cu1 C1 N2 C16 -6.5(7) . . . . ?
C2 C3 N2 C1 0.7(5) . . . . ?
C2 C3 N2 C16 -178.1(4) . . . . ?
C17 C16 N2 C1 104.2(5) . . . . ?
C21 C16 N2 C1 -81.6(6) . . . . ?
C17 C16 N2 C3 -77.1(5) . . . . ?
C21 C16 N2 C3 97.1(5) . . . . ?
C29 C28 O1 B1 26.0(7) . . . . ?
C29 C30 O2 B1 -27.5(7) . . . . ?
C28 O1 B1 O2 6.0(7) . . . . ?
C28 O1 B1 Cu1 -173.7(4) . . . . ?
C30 O2 B1 O1 -5.1(7) . . . . ?
C30 O2 B1 Cu1 174.7(4) . . . . ?
N1A C2A C3A N2A 0.2(5) . . . . ?
C9A C4A C5A C6A -0.5(7) . . . . ?
N1A C4A C5A C6A 176.4(4) . . . . ?
C9A C4A C5A C10A 177.5(4) . . . . ?
N1A C4A C5A C10A -5.6(7) . . . . ?
C4A C5A C6A C7A -0.1(7) . . . . ?
C10A C5A C6A C7A -178.2(5) . . . . ?
C5A C6A C7A C8A 0.8(7) . . . . ?
C6A C7A C8A C9A -1.0(7) . . . . ?
C5A C4A C9A C8A 0.3(7) . . . . ?
N1A C4A C9A C8A -176.6(4) . . . . ?
C5A C4A C9A C13A -178.7(5) . . . . ?
N1A C4A C9A C13A 4.4(7) . . . . ?
C7A C8A C9A C4A 0.4(7) . . . . ?
C7A C8A C9A C13A 179.5(5) . . . . ?
C4A C5A C10A C11A -110.8(6) . . . . ?
C6A C5A C10A C11A 67.1(7) . . . . ?
C4A C5A C10A C12A 123.8(6) . . . . ?
C6A C5A C10A C12A -58.3(7) . . . . ?
C4A C9A C13A C15A -127.2(5) . . . . ?
C8A C9A C13A C15A 53.8(6) . . . . ?
C4A C9A C13A C14A 107.7(5) . . . . ?
C8A C9A C13A C14A -71.3(6) . . . . ?
C21A C16A C17A C18A 0.4(7) . . . . ?
N2A C16A C17A C18A 179.5(4) . . . . ?
C21A C16A C17A C22A 177.1(5) . . . . ?
N2A C16A C17A C22A -3.8(7) . . . . ?
C16A C17A C18A C19A -1.4(7) . . . . ?
C22A C17A C18A C19A -178.1(5) . . . . ?
C17A C18A C19A C20A 1.1(8) . . . . ?
C18A C19A C20A C21A 0.3(8) . . . . ?
C19A C20A C21A C16A -1.2(8) . . . . ?
C19A C20A C21A C25B 179.1(5) . . . . ?
C19A C20A C21A C25A 179.1(5) . . . . ?
C17A C16A C21A C20A 0.9(7) . . . . ?
N2A C16A C21A C20A -178.3(4) . . . . ?
C17A C16A C21A C25B -179.4(5) . . . . ?
N2A C16A C21A C25B 1.4(7) . . . . ?
C17A C16A C21A C25A -179.4(5) . . . . ?
N2A C16A C21A C25A 1.4(7) . . . . ?
C18A C17A C22A C24A -32.8(7) . . . . ?
C16A C17A C22A C24A 150.6(5) . . . . ?
C18A C17A C22A C23A 91.2(6) . . . . ?
C16A C17A C22A C23A -85.4(5) . . . . ?
C20A C21A C25A C27A 103.6(7) . . . . ?
C16A C21A C25A C27A -76.1(8) . . . . ?
C20A C21A C25A C26A -30.6(9) . . . . ?
C16A C21A C25A C26A 149.8(6) . . . . ?
C20A C21A C25B C26B -55.2(11) . . . . ?
C16A C21A C25B C26B 125.2(10) . . . . ?
C20A C21A C25B C27B 60.7(9) . . . . ?
C16A C21A C25B C27B -119.0(9) . . . . ?
O1A C28A C29A C31A 66.5(6) . . . . ?
O1A C28A C29A C30A -53.3(6) . . . . ?
O1A C28A C29A C32A -171.2(4) . . . . ?
C31A C29A C30A O2A -66.3(5) . . . . ?
C28A C29A C30A O2A 54.8(6) . . . . ?
C32A C29A C30A O2A 172.8(4) . . . . ?
N2A C1A N1A C2A 0.5(5) . . . . ?
Cu1A C1A N1A C2A 177.9(3) . . . . ?
N2A C1A N1A C4A -175.3(4) . . . . ?
Cu1A C1A N1A C4A 2.1(7) . . . . ?
C3A C2A N1A C1A -0.4(5) . . . . ?
C3A C2A N1A C4A 175.5(4) . . . . ?
C5A C4A N1A C1A 102.4(5) . . . . ?
C9A C4A N1A C1A -80.5(6) . . . . ?
C5A C4A N1A C2A -73.0(6) . . . . ?
C9A C4A N1A C2A 104.1(5) . . . . ?
N1A C1A N2A C3A -0.3(5) . . . . ?
Cu1A C1A N2A C3A -177.9(3) . . . . ?
N1A C1A N2A C16A 179.9(4) . . . . ?
Cu1A C1A N2A C16A 2.2(6) . . . . ?
C2A C3A N2A C1A 0.1(5) . . . . ?
C2A C3A N2A C16A 179.9(4) . . . . ?
C17A C16A N2A C1A 107.3(5) . . . . ?
C21A C16A N2A C1A -73.5(6) . . . . ?
C17A C16A N2A C3A -72.5(6) . . . . ?
C21A C16A N2A C3A 106.7(5) . . . . ?
C29A C28A O1A B1A 29.8(7) . . . . ?
C29A C30A O2A B1A -33.5(7) . . . . ?
C30A O2A B1A O1A 6.0(7) . . . . ?
C30A O2A B1A Cu1A -171.7(4) . . . . ?
C28A O1A B1A O2A -3.8(7) . . . . ?
C28A O1A B1A Cu1A 174.0(4) . . . . ?
C45 C40 C41 C42 -1.6(9) . . . . ?
C40 C41 C42 C43 1.1(9) . . . . ?
C41 C42 C43 C44 -0.6(9) . . . . ?
C42 C43 C44 C45 0.5(9) . . . . ?
C41 C40 C45 C44 1.5(9) . . . . ?
C41 C40 C45 C46 -177.3(6) . . . . ?
C43 C44 C45 C40 -0.9(9) . . . . ?
C43 C44 C45 C46 177.9(6) . . . . ?
C38 C33 C34 C35 0.3(8) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C34 C35 C36 C37 1.2(8) . . . . ?
C35 C36 C37 C38 -0.5(8) . . . . ?
C34 C33 C38 C37 0.4(8) . . . . ?
C34 C33 C38 C39 178.7(5) . . . . ?
C36 C37 C38 C33 -0.3(7) . . . . ?
C36 C37 C38 C39 -178.6(5) . . . . ?
