# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zju_zyb1_0m_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2168393'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 B12 Cu N6'
_chemical_formula_weight         818.03

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'
Cu Cu 0.3201 1.2651 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1372(17)
_cell_length_b                   10.0899(11)
_cell_length_c                   32.096(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.883(4)
_cell_angle_gamma                90
_cell_volume                     5225.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9696
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9128
_reflns_number_gt                6748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+26.0548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9128
_refine_ls_number_parameters     551
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.2848
_refine_ls_wR_factor_gt          0.2678
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_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_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_1 C 0.3168(6) 0.2950(9) 0.4836(3) 0.0446(18) Uani 1 1 d . U . . .
C2_1 C 0.3645(5) 0.2211(8) 0.4169(2) 0.0349(17) Uani 1 1 d . U . . .
H2_1 H 0.396178 0.162914 0.401323 0.042 Uiso 1 1 calc R U . . .
C3_1 C 0.2799(5) 0.4071(8) 0.4203(2) 0.0369(17) Uani 1 1 d . U . . .
H3_1 H 0.252140 0.476132 0.406892 0.044 Uiso 1 1 calc R U . . .
C4_1 C 0.2764(6) 0.3971(9) 0.4624(3) 0.0448(19) Uani 1 1 d . U . . .
H4_1 H 0.246459 0.459461 0.477325 0.054 Uiso 1 1 calc R U . . .
C5_1 C 0.3178(7) 0.2832(10) 0.5272(3) 0.051(2) Uani 1 1 d . U . . .
C6_1 C 0.3220(7) 0.2676(10) 0.5643(3) 0.053(2) Uani 1 1 d . U . . .
C7_1 C 0.3253(7) 0.2508(9) 0.6067(3) 0.054(2) Uani 1 1 d . U . . .
C8_1 C 0.3264(7) 0.2353(9) 0.6432(3) 0.049(2) Uani 1 1 d . U . . .
C9_1 C 0.3257(6) 0.2187(9) 0.6872(2) 0.0412(17) Uani 1 1 d . U . . .
C10_1 C 0.2756(6) 0.2953(9) 0.7111(3) 0.0432(18) Uani 1 1 d . U . . .
H10_1 H 0.241712 0.359537 0.698926 0.052 Uiso 1 1 calc R U . . .
C11_1 C 0.2760(5) 0.2760(8) 0.7535(3) 0.0378(17) Uani 1 1 d . U . . .
H11_1 H 0.243457 0.331598 0.769605 0.045 Uiso 1 1 calc R U . . .
C12_1 C 0.3684(5) 0.1058(8) 0.7490(2) 0.0369(17) Uani 1 1 d . U . . .
H12_1 H 0.399483 0.039563 0.761949 0.044 Uiso 1 1 calc R U . . .
C13_1 C 0.3737(6) 0.1203(9) 0.7071(3) 0.0441(19) Uani 1 1 d . U . . .
H13_1 H 0.408577 0.066122 0.691845 0.053 Uiso 1 1 calc R U . . .
C14_1 C 0.4895(4) 0.2609(8) 0.8139(3) 0.0307(16) Uani 1 1 d . U . . .
H14_1 H 0.462231 0.329330 0.799999 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.5727(5) 0.2538(8) 0.8116(3) 0.0387(19) Uani 1 1 d . U . . .
H15_1 H 0.601647 0.314050 0.795452 0.046 Uiso 1 1 calc R U . . .
C16_1 C 0.6152(4) 0.1550(8) 0.8338(3) 0.0372(16) Uani 1 1 d . U . . .
C17_1 C 0.5710(5) 0.0652(8) 0.8565(3) 0.0431(18) Uani 1 1 d . U . . .
H17_1 H 0.597649 -0.001190 0.871722 0.052 Uiso 1 1 calc R U . . .
C18_1 C 0.4863(5) 0.0763(8) 0.8562(3) 0.0376(17) Uani 1 1 d . U . . .
H18_1 H 0.455931 0.014043 0.870881 0.045 Uiso 1 1 calc R U . . .
C19_1 C 1.1562(4) 0.0749(8) 0.8126(3) 0.0346(16) Uani 1 1 d . U . . .
H19_1 H 1.186778 0.013568 0.797647 0.042 Uiso 1 1 calc R U . . .
C20_1 C 1.0710(5) 0.0646(8) 0.8123(3) 0.0421(18) Uani 1 1 d . U . . .
H20_1 H 1.044585 -0.004353 0.798136 0.051 Uiso 1 1 calc R U . . .
C21_1 C 1.0255(5) 0.1586(8) 0.8332(3) 0.0450(18) Uani 1 1 d . U . . .
C22_1 C 1.0673(6) 0.2569(8) 0.8549(3) 0.045(2) Uani 1 1 d . U . . .
H22_1 H 1.037811 0.320581 0.869501 0.054 Uiso 1 1 calc R U . . .
C23_1 C 1.1522(5) 0.2605(8) 0.8548(3) 0.0376(18) Uani 1 1 d . U . . .
H23_1 H 1.179524 0.327002 0.869645 0.045 Uiso 1 1 calc R U . . .
C24_1 C 0.7049(5) 0.1437(9) 0.8336(3) 0.049(2) Uani 1 1 d . U . . .
C25_1 C 0.7785(5) 0.1415(9) 0.8333(3) 0.050(2) Uani 1 1 d . U . . .
C26_1 C 0.8633(6) 0.1453(10) 0.8324(4) 0.057(2) Uani 1 1 d . U . . .
C27_1 C 0.9365(5) 0.1520(9) 0.8328(4) 0.054(2) Uani 1 1 d . U . . .
C28_1 C 0.3610(6) 0.2057(9) 0.4596(3) 0.0464(19) Uani 1 1 d . U . . .
H28_1 H 0.388328 0.135070 0.472340 0.056 Uiso 1 1 calc R U . . .
Cu1_1 Cu 0.32082(5) 0.17480(8) 0.83503(3) 0.0250(2) Uani 1 1 d . U . . .
N1_1 N 0.3224(4) 0.3201(6) 0.39752(17) 0.0274(12) Uani 1 1 d . U . . .
N2_1 N 0.3197(4) 0.1834(6) 0.77285(17) 0.0276(12) Uani 1 1 d . U . . .
N3_1 N 0.4443(3) 0.1737(6) 0.8354(2) 0.0286(12) Uani 1 1 d . U . . .
N4_1 N 1.1970(3) 0.1710(6) 0.83407(19) 0.0269(12) Uani 1 1 d . U . . .
B1_2 B 0.3063(6) -0.2479(8) 0.7879(3) 0.0345(17) Uani 1 1 d . U . . .
H1_2 H 0.297134 -0.199532 0.757461 0.041 Uiso 1 1 calc R U . . .
B2_2 B 0.3191(6) -0.1548(7) 0.8345(3) 0.0325(14) Uani 1 1 d . U . . .
H2_2 H 0.318726 -0.045774 0.834130 0.039 Uiso 1 1 calc R U . . .
B3_2 B 0.2259(6) -0.2499(8) 0.8264(4) 0.0402(18) Uani 1 1 d . U . . .
H3_2 H 0.164911 -0.203932 0.821067 0.048 Uiso 1 1 calc R U . . .
B4_2 B 0.4032(6) -0.2461(8) 0.8145(3) 0.0357(17) Uani 1 1 d . U . . .
H4_2 H 0.457356 -0.196513 0.801126 0.043 Uiso 1 1 calc R U . . .
B5_2 B 0.3641(6) -0.3966(8) 0.7942(3) 0.0347(16) Uani 1 1 d . U . . .
H5_2 H 0.392942 -0.445648 0.767483 0.042 Uiso 1 1 calc R U . . .
B6_2 B 0.3220(7) -0.4862(7) 0.8349(3) 0.0376(15) Uani 1 1 d . U . . .
H6_2 H 0.323370 -0.595231 0.834607 0.045 Uiso 1 1 calc R U . . .
B7_2 B 0.2571(6) -0.3985(9) 0.8008(3) 0.0411(17) Uani 1 1 d . U . . .
H7_2 H 0.215767 -0.448713 0.778279 0.049 Uiso 1 1 calc R U . . .
B8_2 B 0.3330(6) -0.3958(9) 0.8814(3) 0.0406(17) Uani 1 1 d . U . . .
H8_2 H 0.340906 -0.444478 0.911844 0.049 Uiso 1 1 calc R U . . .
B9_2 B 0.4132(6) -0.3965(8) 0.8445(3) 0.0364(17) Uani 1 1 d . U . . .
H9_2 H 0.473335 -0.444336 0.850702 0.044 Uiso 1 1 calc R U . . .
B10_2 B 0.3847(6) -0.2469(8) 0.8697(3) 0.0379(18) Uani 1 1 d . U . . .
H10_2 H 0.426617 -0.198310 0.892314 0.046 Uiso 1 1 calc R U . . .
B11_2 B 0.2762(7) -0.2468(9) 0.8759(4) 0.0410(18) Uani 1 1 d . U . . .
H11_2 H 0.247804 -0.196517 0.902502 0.049 Uiso 1 1 calc R U . . .
B12_2 B 0.2366(6) -0.3998(9) 0.8553(3) 0.0426(18) Uani 1 1 d . U . . .
H12_2 H 0.182685 -0.450655 0.868491 0.051 Uiso 1 1 calc R U . . .
C1_3 C 1.1418(9) 1.5291(14) 1.0060(4) 0.090(3) Uani 1 1 d . U . . .
C2_3 C 1.1244(10) 1.5749(15) 1.0453(5) 0.098(3) Uani 1 1 d . U . . .
H2_3 H 1.091390 1.527093 1.063424 0.118 Uiso 1 1 calc R U . . .
C3_3 C 1.1594(11) 1.6988(17) 1.0565(5) 0.110(4) Uani 1 1 d . U . . .
H3_3 H 1.147466 1.730773 1.082893 0.132 Uiso 1 1 calc R U . . .
C4_3 C 1.2236(11) 1.7250(17) 0.9956(5) 0.112(4) Uani 1 1 d . U . . .
H4_3 H 1.258180 1.773663 0.978396 0.134 Uiso 1 1 calc R U . . .
C5_3 C 1.1922(10) 1.6097(15) 0.9816(5) 0.103(3) Uani 1 1 d . U . . .
H5_3 H 1.204486 1.582463 0.954698 0.124 Uiso 1 1 calc R U . . .
C6_3 C 1.1104(9) 1.4066(14) 0.9919(4) 0.084(3) Uani 1 1 d . U . . .
C7_3 C 1.0852(9) 1.2973(14) 0.9788(4) 0.082(3) Uani 1 1 d . U . . .
C8_3 C 1.0524(9) 1.1842(14) 0.9641(5) 0.084(3) Uani 1 1 d . U . . .
C9_3 C 1.0291(8) 1.0789(14) 0.9503(4) 0.079(3) Uani 1 1 d . U . . .
C10_3 C 1.0002(7) 0.9610(13) 0.9321(4) 0.079(3) Uani 1 1 d . U . . .
C11_3 C 1.0576(9) 0.8722(15) 0.9148(5) 0.097(3) Uani 1 1 d . U . . .
H11_3 H 1.114077 0.890200 0.916264 0.117 Uiso 1 1 calc R U . . .
C12_3 C 1.0294(9) 0.7604(15) 0.8961(5) 0.100(3) Uani 1 1 d . U . . .
H12_3 H 1.068104 0.704014 0.884253 0.119 Uiso 1 1 calc R U . . .
C13_3 C 0.8973(9) 0.8085(14) 0.9103(5) 0.092(3) Uani 1 1 d . U . . .
H13_3 H 0.841663 0.784295 0.909738 0.110 Uiso 1 1 calc R U . . .
C14_3 C 0.9176(8) 0.9297(14) 0.9288(5) 0.088(3) Uani 1 1 d . U . . .
H14_3 H 0.876909 0.986678 0.938555 0.105 Uiso 1 1 calc R U . . .
N1_3 N 1.2065(9) 1.7720(14) 1.0336(4) 0.113(3) Uani 1 1 d . U . . .
N2_3 N 0.9498(7) 0.7262(12) 0.8936(4) 0.091(3) Uani 1 1 d . U . . .


_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
C1_1 C28_1 1.389(13) . ?
C1_1 C4_1 1.391(13) . ?
C1_1 C5_1 1.406(12) . ?
C2_1 N1_1 1.354(10) . ?
C2_1 C28_1 1.380(12) . ?
C2_1 H2_1 0.9300 . ?
C3_1 N1_1 1.338(10) . ?
C3_1 C4_1 1.358(11) . ?
C3_1 H3_1 0.9300 . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.202(12) . ?
C6_1 C7_1 1.372(12) . ?
C7_1 C8_1 1.181(13) . ?
C8_1 C9_1 1.421(12) . ?
C9_1 C10_1 1.364(12) . ?
C9_1 C13_1 1.407(13) . ?
C10_1 C11_1 1.376(12) . ?
C10_1 H10_1 0.9300 . ?
C11_1 N2_1 1.319(10) . ?
C11_1 H11_1 0.9300 . ?
C12_1 N2_1 1.354(10) . ?
C12_1 C13_1 1.356(11) . ?
C12_1 H12_1 0.9300 . ?
C13_1 H13_1 0.9300 . ?
C14_1 N3_1 1.340(10) . ?
C14_1 C15_1 1.348(11) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.398(12) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.370(12) . ?
C16_1 C24_1 1.453(11) . ?
C17_1 C18_1 1.372(11) . ?
C17_1 H17_1 0.9300 . ?
C18_1 N3_1 1.362(10) . ?
C18_1 H18_1 0.9300 . ?
C19_1 N4_1 1.354(9) . ?
C19_1 C20_1 1.380(11) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.380(12) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.380(13) . ?
C21_1 C27_1 1.438(12) . ?
C22_1 C23_1 1.371(12) . ?
C22_1 H22_1 0.9300 . ?
C23_1 N4_1 1.340(10) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.187(12) . ?
C25_1 C26_1 1.369(11) . ?
C26_1 C27_1 1.184(12) . ?
C28_1 H28_1 0.9300 . ?
Cu1_1 N3_1 1.992(6) . ?
Cu1_1 N2_1 1.997(6) . ?
Cu1_1 N4_1 1.998(6) 1_455 ?
Cu1_1 N1_1 2.006(6) 4_566 ?
B1_2 B7_2 1.767(13) . ?
B1_2 B4_2 1.771(13) . ?
B1_2 B2_2 1.776(13) . ?
B1_2 B5_2 1.777(12) . ?
B1_2 B3_2 1.805(14) . ?
B1_2 H1_2 1.1000 . ?
B2_2 B4_2 1.770(13) . ?
B2_2 B11_2 1.770(13) . ?
B2_2 B10_2 1.795(13) . ?
B2_2 B3_2 1.799(13) . ?
B2_2 H2_2 1.1000 . ?
B3_2 B11_2 1.772(16) . ?
B3_2 B12_2 1.781(13) . ?
B3_2 B7_2 1.785(13) . ?
B3_2 H3_2 1.1000 . ?
B4_2 B5_2 1.766(13) . ?
B4_2 B10_2 1.801(15) . ?
B4_2 B9_2 1.801(12) . ?
B4_2 H4_2 1.1000 . ?
B5_2 B6_2 1.734(13) . ?
B5_2 B7_2 1.743(13) . ?
B5_2 B9_2 1.787(13) . ?
B5_2 H5_2 1.1000 . ?
B6_2 B7_2 1.744(14) . ?
B6_2 B9_2 1.751(13) . ?
B6_2 B8_2 1.756(13) . ?
B6_2 B12_2 1.767(13) . ?
B6_2 H6_2 1.1000 . ?
B7_2 B12_2 1.785(15) . ?
B7_2 H7_2 1.1000 . ?
B8_2 B12_2 1.756(15) . ?
B8_2 B10_2 1.761(12) . ?
B8_2 B9_2 1.767(13) . ?
B8_2 B11_2 1.768(13) . ?
B8_2 H8_2 1.1000 . ?
B9_2 B10_2 1.777(13) . ?
B9_2 H9_2 1.1000 . ?
B10_2 B11_2 1.764(14) . ?
B10_2 H10_2 1.1000 . ?
B11_2 B12_2 1.793(13) . ?
B11_2 H11_2 1.1000 . ?
B12_2 H12_2 1.1000 . ?
C1_3 C2_3 1.375(18) . ?
C1_3 C5_3 1.399(19) . ?
C1_3 C6_3 1.408(19) . ?
C2_3 C3_3 1.42(2) . ?
C2_3 H2_3 0.9300 . ?
C3_3 N1_3 1.296(19) . ?
C3_3 H3_3 0.9300 . ?
C4_3 N1_3 1.343(19) . ?
C4_3 C5_3 1.34(2) . ?
C4_3 H4_3 0.9300 . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.247(18) . ?
C7_3 C8_3 1.340(19) . ?
C8_3 C9_3 1.208(18) . ?
C9_3 C10_3 1.402(18) . ?
C10_3 C14_3 1.372(17) . ?
C10_3 C11_3 1.408(17) . ?
C11_3 C12_3 1.353(19) . ?
C11_3 H11_3 0.9300 . ?
C12_3 N2_3 1.333(17) . ?
C12_3 H12_3 0.9300 . ?
C13_3 N2_3 1.307(16) . ?
C13_3 C14_3 1.397(18) . ?
C13_3 H13_3 0.9300 . ?
C14_3 H14_3 0.9300 . ?

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
C28_1 C1_1 C4_1 116.8(8) . . ?
C28_1 C1_1 C5_1 120.0(9) . . ?
C4_1 C1_1 C5_1 123.2(9) . . ?
N1_1 C2_1 C28_1 120.8(8) . . ?
N1_1 C2_1 H2_1 119.6 . . ?
C28_1 C2_1 H2_1 119.6 . . ?
N1_1 C3_1 C4_1 121.7(8) . . ?
N1_1 C3_1 H3_1 119.2 . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C3_1 C4_1 C1_1 120.9(8) . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C1_1 C4_1 H4_1 119.5 . . ?
C6_1 C5_1 C1_1 176.2(12) . . ?
C5_1 C6_1 C7_1 178.8(13) . . ?
C8_1 C7_1 C6_1 178.6(12) . . ?
C7_1 C8_1 C9_1 178.4(13) . . ?
C10_1 C9_1 C13_1 118.1(7) . . ?
C10_1 C9_1 C8_1 120.4(9) . . ?
C13_1 C9_1 C8_1 121.5(9) . . ?
C9_1 C10_1 C11_1 118.9(8) . . ?
C9_1 C10_1 H10_1 120.6 . . ?
C11_1 C10_1 H10_1 120.6 . . ?
N2_1 C11_1 C10_1 124.1(8) . . ?
N2_1 C11_1 H11_1 118.0 . . ?
C10_1 C11_1 H11_1 118.0 . . ?
N2_1 C12_1 C13_1 122.9(7) . . ?
N2_1 C12_1 H12_1 118.5 . . ?
C13_1 C12_1 H12_1 118.5 . . ?
C12_1 C13_1 C9_1 119.0(8) . . ?
C12_1 C13_1 H13_1 120.5 . . ?
C9_1 C13_1 H13_1 120.5 . . ?
N3_1 C14_1 C15_1 123.0(7) . . ?
N3_1 C14_1 H14_1 118.5 . . ?
C15_1 C14_1 H14_1 118.5 . . ?
C14_1 C15_1 C16_1 119.4(8) . . ?
C14_1 C15_1 H15_1 120.3 . . ?
C16_1 C15_1 H15_1 120.3 . . ?
C17_1 C16_1 C15_1 119.2(7) . . ?
C17_1 C16_1 C24_1 118.5(8) . . ?
C15_1 C16_1 C24_1 122.3(8) . . ?
C16_1 C17_1 C18_1 117.9(8) . . ?
C16_1 C17_1 H17_1 121.0 . . ?
C18_1 C17_1 H17_1 121.0 . . ?
N3_1 C18_1 C17_1 123.5(8) . . ?
N3_1 C18_1 H18_1 118.3 . . ?
C17_1 C18_1 H18_1 118.3 . . ?
N4_1 C19_1 C20_1 122.4(7) . . ?
N4_1 C19_1 H19_1 118.8 . . ?
C20_1 C19_1 H19_1 118.8 . . ?
C19_1 C20_1 C21_1 118.7(8) . . ?
C19_1 C20_1 H20_1 120.6 . . ?
C21_1 C20_1 H20_1 120.6 . . ?
C20_1 C21_1 C22_1 118.7(8) . . ?
C20_1 C21_1 C27_1 120.1(8) . . ?
C22_1 C21_1 C27_1 121.1(8) . . ?
C23_1 C22_1 C21_1 119.8(8) . . ?
C23_1 C22_1 H22_1 120.1 . . ?
C21_1 C22_1 H22_1 120.1 . . ?
N4_1 C23_1 C22_1 122.0(8) . . ?
N4_1 C23_1 H23_1 119.0 . . ?
C22_1 C23_1 H23_1 119.0 . . ?
C25_1 C24_1 C16_1 176.5(10) . . ?
C24_1 C25_1 C26_1 177.2(12) . . ?
C27_1 C26_1 C25_1 177.5(13) . . ?
C26_1 C27_1 C21_1 179.4(12) . . ?
C2_1 C28_1 C1_1 120.4(8) . . ?
C2_1 C28_1 H28_1 119.8 . . ?
C1_1 C28_1 H28_1 119.8 . . ?
N3_1 Cu1_1 N2_1 90.0(3) . . ?
N3_1 Cu1_1 N4_1 178.5(2) . 1_455 ?
N2_1 Cu1_1 N4_1 89.5(3) . 1_455 ?
N3_1 Cu1_1 N1_1 89.8(3) . 4_566 ?
N2_1 Cu1_1 N1_1 176.0(2) . 4_566 ?
N4_1 Cu1_1 N1_1 90.8(3) 1_455 4_566 ?
C3_1 N1_1 C2_1 119.4(6) . . ?
C3_1 N1_1 Cu1_1 122.0(5) . 4_565 ?
C2_1 N1_1 Cu1_1 118.5(5) . 4_565 ?
C11_1 N2_1 C12_1 117.0(6) . . ?
C11_1 N2_1 Cu1_1 119.8(5) . . ?
C12_1 N2_1 Cu1_1 122.9(5) . . ?
C14_1 N3_1 C18_1 117.0(6) . . ?
C14_1 N3_1 Cu1_1 123.1(5) . . ?
C18_1 N3_1 Cu1_1 119.8(5) . . ?
C23_1 N4_1 C19_1 118.2(6) . . ?
C23_1 N4_1 Cu1_1 121.8(5) . 1_655 ?
C19_1 N4_1 Cu1_1 120.0(5) . 1_655 ?
B7_2 B1_2 B4_2 107.0(6) . . ?
B7_2 B1_2 B2_2 107.7(7) . . ?
B4_2 B1_2 B2_2 59.9(5) . . ?
B7_2 B1_2 B5_2 58.9(5) . . ?
B4_2 B1_2 B5_2 59.7(5) . . ?
B2_2 B1_2 B5_2 107.3(7) . . ?
B7_2 B1_2 B3_2 59.9(5) . . ?
B4_2 B1_2 B3_2 107.9(7) . . ?
B2_2 B1_2 B3_2 60.3(5) . . ?
B5_2 B1_2 B3_2 107.1(6) . . ?
B7_2 B1_2 H1_2 122.4 . . ?
B4_2 B1_2 H1_2 122.0 . . ?
B2_2 B1_2 H1_2 121.7 . . ?
B5_2 B1_2 H1_2 122.6 . . ?
B3_2 B1_2 H1_2 121.7 . . ?
B4_2 B2_2 B11_2 108.0(6) . . ?
B4_2 B2_2 B1_2 59.9(5) . . ?
B11_2 B2_2 B1_2 108.2(6) . . ?
B4_2 B2_2 B10_2 60.7(6) . . ?
B11_2 B2_2 B10_2 59.3(6) . . ?
B1_2 B2_2 B10_2 108.4(6) . . ?
B4_2 B2_2 B3_2 108.3(6) . . ?
B11_2 B2_2 B3_2 59.5(6) . . ?
B1_2 B2_2 B3_2 60.7(5) . . ?
B10_2 B2_2 B3_2 107.3(6) . . ?
B4_2 B2_2 H2_2 121.4 . . ?
B11_2 B2_2 H2_2 122.1 . . ?
B1_2 B2_2 H2_2 121.2 . . ?
B10_2 B2_2 H2_2 121.9 . . ?
B3_2 B2_2 H2_2 121.9 . . ?
B11_2 B3_2 B12_2 60.6(6) . . ?
B11_2 B3_2 B7_2 107.4(7) . . ?
B12_2 B3_2 B7_2 60.1(5) . . ?
B11_2 B3_2 B2_2 59.4(5) . . ?
B12_2 B3_2 B2_2 107.7(7) . . ?
B7_2 B3_2 B2_2 105.9(7) . . ?
B11_2 B3_2 B1_2 106.8(7) . . ?
B12_2 B3_2 B1_2 107.6(6) . . ?
B7_2 B3_2 B1_2 59.0(5) . . ?
B2_2 B3_2 B1_2 59.0(5) . . ?
B11_2 B3_2 H3_2 121.9 . . ?
B12_2 B3_2 H3_2 121.2 . . ?
B7_2 B3_2 H3_2 122.7 . . ?
B2_2 B3_2 H3_2 122.8 . . ?
B1_2 B3_2 H3_2 122.6 . . ?
B5_2 B4_2 B2_2 108.0(7) . . ?
B5_2 B4_2 B1_2 60.3(5) . . ?
B2_2 B4_2 B1_2 60.2(5) . . ?
B5_2 B4_2 B10_2 107.2(7) . . ?
B2_2 B4_2 B10_2 60.4(6) . . ?
B1_2 B4_2 B10_2 108.4(7) . . ?
B5_2 B4_2 B9_2 60.1(5) . . ?
B2_2 B4_2 B9_2 107.9(7) . . ?
B1_2 B4_2 B9_2 108.6(6) . . ?
B10_2 B4_2 B9_2 59.1(5) . . ?
B5_2 B4_2 H4_2 121.9 . . ?
B2_2 B4_2 H4_2 121.5 . . ?
B1_2 B4_2 H4_2 121.1 . . ?
B10_2 B4_2 H4_2 122.1 . . ?
B9_2 B4_2 H4_2 121.8 . . ?
B6_2 B5_2 B7_2 60.2(6) . . ?
B6_2 B5_2 B4_2 108.2(7) . . ?
B7_2 B5_2 B4_2 108.3(7) . . ?
B6_2 B5_2 B1_2 108.4(7) . . ?
B7_2 B5_2 B1_2 60.3(5) . . ?
B4_2 B5_2 B1_2 60.0(5) . . ?
B6_2 B5_2 B9_2 59.6(5) . . ?
B7_2 B5_2 B9_2 108.4(7) . . ?
B4_2 B5_2 B9_2 60.9(5) . . ?
B1_2 B5_2 B9_2 109.1(6) . . ?
B6_2 B5_2 H5_2 121.8 . . ?
B7_2 B5_2 H5_2 121.5 . . ?
B4_2 B5_2 H5_2 121.4 . . ?
B1_2 B5_2 H5_2 121.3 . . ?
B9_2 B5_2 H5_2 121.1 . . ?
B5_2 B6_2 B7_2 60.1(5) . . ?
B5_2 B6_2 B9_2 61.7(5) . . ?
B7_2 B6_2 B9_2 110.1(6) . . ?
B5_2 B6_2 B8_2 109.5(6) . . ?
B7_2 B6_2 B8_2 108.7(6) . . ?
B9_2 B6_2 B8_2 60.5(5) . . ?
B5_2 B6_2 B12_2 109.8(6) . . ?
B7_2 B6_2 B12_2 61.1(6) . . ?
B9_2 B6_2 B12_2 109.7(6) . . ?
B8_2 B6_2 B12_2 59.8(6) . . ?
B5_2 B6_2 H6_2 120.5 . . ?
B7_2 B6_2 H6_2 121.0 . . ?
B9_2 B6_2 H6_2 120.1 . . ?
B8_2 B6_2 H6_2 121.6 . . ?
B12_2 B6_2 H6_2 120.8 . . ?
B5_2 B7_2 B6_2 59.7(5) . . ?
B5_2 B7_2 B1_2 60.8(5) . . ?
B6_2 B7_2 B1_2 108.4(7) . . ?
B5_2 B7_2 B12_2 108.6(7) . . ?
B6_2 B7_2 B12_2 60.1(6) . . ?
B1_2 B7_2 B12_2 109.1(7) . . ?
B5_2 B7_2 B3_2 109.5(7) . . ?
B6_2 B7_2 B3_2 108.0(7) . . ?
B1_2 B7_2 B3_2 61.1(5) . . ?
B12_2 B7_2 B3_2 59.8(6) . . ?
B5_2 B7_2 H7_2 121.1 . . ?
B6_2 B7_2 H7_2 122.1 . . ?
B1_2 B7_2 H7_2 120.8 . . ?
B12_2 B7_2 H7_2 121.5 . . ?
B3_2 B7_2 H7_2 121.2 . . ?
B12_2 B8_2 B6_2 60.4(6) . . ?
B12_2 B8_2 B10_2 109.7(7) . . ?
B6_2 B8_2 B10_2 107.7(7) . . ?
B12_2 B8_2 B9_2 109.5(7) . . ?
B6_2 B8_2 B9_2 59.6(5) . . ?
B10_2 B8_2 B9_2 60.5(5) . . ?
B12_2 B8_2 B11_2 61.2(6) . . ?
B6_2 B8_2 B11_2 108.2(7) . . ?
B10_2 B8_2 B11_2 60.0(5) . . ?
B9_2 B8_2 B11_2 108.7(7) . . ?
B12_2 B8_2 H8_2 120.2 . . ?
B6_2 B8_2 H8_2 122.2 . . ?
B10_2 B8_2 H8_2 121.4 . . ?
B9_2 B8_2 H8_2 121.2 . . ?
B11_2 B8_2 H8_2 121.4 . . ?
B6_2 B9_2 B8_2 59.9(5) . . ?
B6_2 B9_2 B10_2 107.3(7) . . ?
B8_2 B9_2 B10_2 59.6(5) . . ?
B6_2 B9_2 B5_2 58.7(5) . . ?
B8_2 B9_2 B5_2 106.6(7) . . ?
B10_2 B9_2 B5_2 107.3(6) . . ?
B6_2 B9_2 B4_2 105.9(7) . . ?
B8_2 B9_2 B4_2 107.1(6) . . ?
B10_2 B9_2 B4_2 60.4(5) . . ?
B5_2 B9_2 B4_2 59.0(5) . . ?
B6_2 B9_2 H9_2 122.8 . . ?
B8_2 B9_2 H9_2 122.2 . . ?
B10_2 B9_2 H9_2 121.6 . . ?
B5_2 B9_2 H9_2 122.8 . . ?
B4_2 B9_2 H9_2 122.5 . . ?
B8_2 B10_2 B11_2 60.2(6) . . ?
B8_2 B10_2 B9_2 59.9(5) . . ?
B11_2 B10_2 B9_2 108.4(7) . . ?
B8_2 B10_2 B2_2 107.4(7) . . ?
B11_2 B10_2 B2_2 59.6(6) . . ?
B9_2 B10_2 B2_2 107.9(7) . . ?
B8_2 B10_2 B4_2 107.4(7) . . ?
B11_2 B10_2 B4_2 106.9(7) . . ?
B9_2 B10_2 B4_2 60.5(5) . . ?
B2_2 B10_2 B4_2 59.0(5) . . ?
B8_2 B10_2 H10_2 121.9 . . ?
B11_2 B10_2 H10_2 121.8 . . ?
B9_2 B10_2 H10_2 121.2 . . ?
B2_2 B10_2 H10_2 122.3 . . ?
B4_2 B10_2 H10_2 122.4 . . ?
B10_2 B11_2 B8_2 59.8(5) . . ?
B10_2 B11_2 B2_2 61.1(6) . . ?
B8_2 B11_2 B2_2 108.2(7) . . ?
B10_2 B11_2 B3_2 109.9(8) . . ?
B8_2 B11_2 B3_2 107.7(7) . . ?
B2_2 B11_2 B3_2 61.1(6) . . ?
B10_2 B11_2 B12_2 107.9(7) . . ?
B8_2 B11_2 B12_2 59.1(5) . . ?
B2_2 B11_2 B12_2 108.5(7) . . ?
B3_2 B11_2 B12_2 59.9(6) . . ?
B10_2 B11_2 H11_2 120.9 . . ?
B8_2 B11_2 H11_2 122.5 . . ?
B2_2 B11_2 H11_2 120.9 . . ?
B3_2 B11_2 H11_2 120.9 . . ?
B12_2 B11_2 H11_2 122.2 . . ?
B8_2 B12_2 B6_2 59.8(6) . . ?
B8_2 B12_2 B3_2 107.8(7) . . ?
B6_2 B12_2 B3_2 107.2(7) . . ?
B8_2 B12_2 B7_2 106.9(7) . . ?
B6_2 B12_2 B7_2 58.8(6) . . ?
B3_2 B12_2 B7_2 60.1(6) . . ?
B8_2 B12_2 B11_2 59.8(6) . . ?
B6_2 B12_2 B11_2 106.6(7) . . ?
B3_2 B12_2 B11_2 59.4(6) . . ?
B7_2 B12_2 B11_2 106.5(7) . . ?
B8_2 B12_2 H12_2 121.8 . . ?
B6_2 B12_2 H12_2 122.6 . . ?
B3_2 B12_2 H12_2 121.7 . . ?
B7_2 B12_2 H12_2 122.7 . . ?
B11_2 B12_2 H12_2 122.7 . . ?
C2_3 C1_3 C5_3 116.6(14) . . ?
C2_3 C1_3 C6_3 120.8(13) . . ?
C5_3 C1_3 C6_3 122.6(13) . . ?
C1_3 C2_3 C3_3 116.3(14) . . ?
C1_3 C2_3 H2_3 121.9 . . ?
C3_3 C2_3 H2_3 121.9 . . ?
N1_3 C3_3 C2_3 126.5(15) . . ?
N1_3 C3_3 H3_3 116.8 . . ?
C2_3 C3_3 H3_3 116.8 . . ?
N1_3 C4_3 C5_3 121.9(16) . . ?
N1_3 C4_3 H4_3 119.1 . . ?
C5_3 C4_3 H4_3 119.1 . . ?
C4_3 C5_3 C1_3 122.4(14) . . ?
C4_3 C5_3 H5_3 118.8 . . ?
C1_3 C5_3 H5_3 118.8 . . ?
C7_3 C6_3 C1_3 177.9(16) . . ?
C6_3 C7_3 C8_3 175.6(16) . . ?
C9_3 C8_3 C7_3 174.9(16) . . ?
C8_3 C9_3 C10_3 176.4(16) . . ?
C14_3 C10_3 C9_3 122.9(12) . . ?
C14_3 C10_3 C11_3 117.9(13) . . ?
C9_3 C10_3 C11_3 119.1(12) . . ?
C12_3 C11_3 C10_3 119.1(14) . . ?
C12_3 C11_3 H11_3 120.4 . . ?
C10_3 C11_3 H11_3 120.4 . . ?
N2_3 C12_3 C11_3 124.0(14) . . ?
N2_3 C12_3 H12_3 118.0 . . ?
C11_3 C12_3 H12_3 118.0 . . ?
N2_3 C13_3 C14_3 125.6(13) . . ?
N2_3 C13_3 H13_3 117.2 . . ?
C14_3 C13_3 H13_3 117.2 . . ?
C10_3 C14_3 C13_3 117.1(12) . . ?
C10_3 C14_3 H14_3 121.5 . . ?
C13_3 C14_3 H14_3 121.5 . . ?
C3_3 N1_3 C4_3 116.4(15) . . ?
C13_3 N2_3 C12_3 116.2(13) . . ?

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_1 C3_1 C4_1 C1_1 -0.3(14) . . . . ?
C28_1 C1_1 C4_1 C3_1 0.5(14) . . . . ?
C5_1 C1_1 C4_1 C3_1 177.4(9) . . . . ?
C13_1 C9_1 C10_1 C11_1 2.0(13) . . . . ?
C8_1 C9_1 C10_1 C11_1 179.5(8) . . . . ?
C9_1 C10_1 C11_1 N2_1 -2.9(14) . . . . ?
N2_1 C12_1 C13_1 C9_1 -1.1(14) . . . . ?
C10_1 C9_1 C13_1 C12_1 -0.1(13) . . . . ?
C8_1 C9_1 C13_1 C12_1 -177.6(9) . . . . ?
N3_1 C14_1 C15_1 C16_1 -2.7(13) . . . . ?
C14_1 C15_1 C16_1 C17_1 1.8(13) . . . . ?
C14_1 C15_1 C16_1 C24_1 -178.4(8) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.4(13) . . . . ?
C24_1 C16_1 C17_1 C18_1 -179.4(8) . . . . ?
C16_1 C17_1 C18_1 N3_1 -1.8(14) . . . . ?
N4_1 C19_1 C20_1 C21_1 2.4(13) . . . . ?
C19_1 C20_1 C21_1 C22_1 -2.0(14) . . . . ?
C19_1 C20_1 C21_1 C27_1 179.0(9) . . . . ?
C20_1 C21_1 C22_1 C23_1 0.8(14) . . . . ?
C27_1 C21_1 C22_1 C23_1 179.7(9) . . . . ?
C21_1 C22_1 C23_1 N4_1 0.3(14) . . . . ?
N1_1 C2_1 C28_1 C1_1 -2.7(13) . . . . ?
C4_1 C1_1 C28_1 C2_1 0.9(14) . . . . ?
C5_1 C1_1 C28_1 C2_1 -176.0(9) . . . . ?
C4_1 C3_1 N1_1 C2_1 -1.5(12) . . . . ?
C4_1 C3_1 N1_1 Cu1_1 175.1(7) . . . 4_565 ?
C28_1 C2_1 N1_1 C3_1 3.0(12) . . . . ?
C28_1 C2_1 N1_1 Cu1_1 -173.7(6) . . . 4_565 ?
C10_1 C11_1 N2_1 C12_1 1.7(12) . . . . ?
C10_1 C11_1 N2_1 Cu1_1 175.6(7) . . . . ?
C13_1 C12_1 N2_1 C11_1 0.4(12) . . . . ?
C13_1 C12_1 N2_1 Cu1_1 -173.3(7) . . . . ?
C15_1 C14_1 N3_1 C18_1 1.4(12) . . . . ?
C15_1 C14_1 N3_1 Cu1_1 -174.7(6) . . . . ?
C17_1 C18_1 N3_1 C14_1 1.0(12) . . . . ?
C17_1 C18_1 N3_1 Cu1_1 177.2(7) . . . . ?
C22_1 C23_1 N4_1 C19_1 0.0(12) . . . . ?
C22_1 C23_1 N4_1 Cu1_1 -178.8(7) . . . 1_655 ?
C20_1 C19_1 N4_1 C23_1 -1.4(12) . . . . ?
C20_1 C19_1 N4_1 Cu1_1 177.4(6) . . . 1_655 ?
B7_2 B1_2 B2_2 B4_2 99.7(7) . . . . ?
B5_2 B1_2 B2_2 B4_2 37.7(6) . . . . ?
B3_2 B1_2 B2_2 B4_2 137.8(6) . . . . ?
B7_2 B1_2 B2_2 B11_2 -1.0(9) . . . . ?
B4_2 B1_2 B2_2 B11_2 -100.7(7) . . . . ?
B5_2 B1_2 B2_2 B11_2 -63.1(8) . . . . ?
B3_2 B1_2 B2_2 B11_2 37.1(6) . . . . ?
B7_2 B1_2 B2_2 B10_2 61.8(8) . . . . ?
B4_2 B1_2 B2_2 B10_2 -37.9(6) . . . . ?
B5_2 B1_2 B2_2 B10_2 -0.2(8) . . . . ?
B3_2 B1_2 B2_2 B10_2 99.9(7) . . . . ?
B7_2 B1_2 B2_2 B3_2 -38.1(6) . . . . ?
B4_2 B1_2 B2_2 B3_2 -137.8(6) . . . . ?
B5_2 B1_2 B2_2 B3_2 -100.2(7) . . . . ?
B4_2 B2_2 B3_2 B11_2 100.6(7) . . . . ?
B1_2 B2_2 B3_2 B11_2 138.3(6) . . . . ?
B10_2 B2_2 B3_2 B11_2 36.5(6) . . . . ?
B4_2 B2_2 B3_2 B12_2 62.5(9) . . . . ?
B11_2 B2_2 B3_2 B12_2 -38.1(6) . . . . ?
B1_2 B2_2 B3_2 B12_2 100.3(7) . . . . ?
B10_2 B2_2 B3_2 B12_2 -1.5(9) . . . . ?
B4_2 B2_2 B3_2 B7_2 -0.5(9) . . . . ?
B11_2 B2_2 B3_2 B7_2 -101.1(7) . . . . ?
B1_2 B2_2 B3_2 B7_2 37.2(6) . . . . ?
B10_2 B2_2 B3_2 B7_2 -64.6(8) . . . . ?
B4_2 B2_2 B3_2 B1_2 -37.7(6) . . . . ?
B11_2 B2_2 B3_2 B1_2 -138.3(6) . . . . ?
B10_2 B2_2 B3_2 B1_2 -101.8(7) . . . . ?
B7_2 B1_2 B3_2 B11_2 100.5(7) . . . . ?
B4_2 B1_2 B3_2 B11_2 0.9(8) . . . . ?
B2_2 B1_2 B3_2 B11_2 -36.7(6) . . . . ?
B5_2 B1_2 B3_2 B11_2 63.8(8) . . . . ?
B7_2 B1_2 B3_2 B12_2 36.7(7) . . . . ?
B4_2 B1_2 B3_2 B12_2 -62.9(8) . . . . ?
B2_2 B1_2 B3_2 B12_2 -100.5(8) . . . . ?
B5_2 B1_2 B3_2 B12_2 0.0(9) . . . . ?
B4_2 B1_2 B3_2 B7_2 -99.6(7) . . . . ?
B2_2 B1_2 B3_2 B7_2 -137.2(7) . . . . ?
B5_2 B1_2 B3_2 B7_2 -36.7(6) . . . . ?
B7_2 B1_2 B3_2 B2_2 137.2(7) . . . . ?
B4_2 B1_2 B3_2 B2_2 37.6(5) . . . . ?
B5_2 B1_2 B3_2 B2_2 100.5(7) . . . . ?
B11_2 B2_2 B4_2 B5_2 62.9(9) . . . . ?
B1_2 B2_2 B4_2 B5_2 -38.1(6) . . . . ?
B10_2 B2_2 B4_2 B5_2 99.9(7) . . . . ?
B3_2 B2_2 B4_2 B5_2 -0.1(9) . . . . ?
B11_2 B2_2 B4_2 B1_2 101.0(7) . . . . ?
B10_2 B2_2 B4_2 B1_2 138.1(6) . . . . ?
B3_2 B2_2 B4_2 B1_2 38.0(6) . . . . ?
B11_2 B2_2 B4_2 B10_2 -37.0(7) . . . . ?
B1_2 B2_2 B4_2 B10_2 -138.1(6) . . . . ?
B3_2 B2_2 B4_2 B10_2 -100.0(7) . . . . ?
B11_2 B2_2 B4_2 B9_2 -0.6(9) . . . . ?
B1_2 B2_2 B4_2 B9_2 -101.7(7) . . . . ?
B10_2 B2_2 B4_2 B9_2 36.4(6) . . . . ?
B3_2 B2_2 B4_2 B9_2 -63.6(8) . . . . ?
B7_2 B1_2 B4_2 B5_2 36.5(6) . . . . ?
B2_2 B1_2 B4_2 B5_2 137.5(7) . . . . ?
B3_2 B1_2 B4_2 B5_2 99.7(7) . . . . ?
B7_2 B1_2 B4_2 B2_2 -101.0(7) . . . . ?
B5_2 B1_2 B4_2 B2_2 -137.5(7) . . . . ?
B3_2 B1_2 B4_2 B2_2 -37.8(5) . . . . ?
B7_2 B1_2 B4_2 B10_2 -63.2(8) . . . . ?
B2_2 B1_2 B4_2 B10_2 37.7(5) . . . . ?
B5_2 B1_2 B4_2 B10_2 -99.7(7) . . . . ?
B3_2 B1_2 B4_2 B10_2 0.0(8) . . . . ?
B7_2 B1_2 B4_2 B9_2 -0.5(9) . . . . ?
B2_2 B1_2 B4_2 B9_2 100.4(7) . . . . ?
B5_2 B1_2 B4_2 B9_2 -37.1(6) . . . . ?
B3_2 B1_2 B4_2 B9_2 62.6(8) . . . . ?
B2_2 B4_2 B5_2 B6_2 -63.1(8) . . . . ?
B1_2 B4_2 B5_2 B6_2 -101.2(7) . . . . ?
B10_2 B4_2 B5_2 B6_2 0.6(9) . . . . ?
B9_2 B4_2 B5_2 B6_2 37.6(6) . . . . ?
B2_2 B4_2 B5_2 B7_2 0.7(9) . . . . ?
B1_2 B4_2 B5_2 B7_2 -37.4(7) . . . . ?
B10_2 B4_2 B5_2 B7_2 64.3(8) . . . . ?
B9_2 B4_2 B5_2 B7_2 101.4(7) . . . . ?
B2_2 B4_2 B5_2 B1_2 38.1(6) . . . . ?
B10_2 B4_2 B5_2 B1_2 101.7(7) . . . . ?
B9_2 B4_2 B5_2 B1_2 138.8(7) . . . . ?
B2_2 B4_2 B5_2 B9_2 -100.7(7) . . . . ?
B1_2 B4_2 B5_2 B9_2 -138.8(7) . . . . ?
B10_2 B4_2 B5_2 B9_2 -37.1(6) . . . . ?
B7_2 B1_2 B5_2 B6_2 -37.5(7) . . . . ?
B4_2 B1_2 B5_2 B6_2 100.8(8) . . . . ?
B2_2 B1_2 B5_2 B6_2 63.1(8) . . . . ?
B3_2 B1_2 B5_2 B6_2 -0.3(9) . . . . ?
B4_2 B1_2 B5_2 B7_2 138.4(8) . . . . ?
B2_2 B1_2 B5_2 B7_2 100.6(7) . . . . ?
B3_2 B1_2 B5_2 B7_2 37.2(7) . . . . ?
B7_2 B1_2 B5_2 B4_2 -138.4(8) . . . . ?
B2_2 B1_2 B5_2 B4_2 -37.7(6) . . . . ?
B3_2 B1_2 B5_2 B4_2 -101.2(8) . . . . ?
B7_2 B1_2 B5_2 B9_2 -100.8(7) . . . . ?
B4_2 B1_2 B5_2 B9_2 37.5(7) . . . . ?
B2_2 B1_2 B5_2 B9_2 -0.2(9) . . . . ?
B3_2 B1_2 B5_2 B9_2 -63.7(8) . . . . ?
B4_2 B5_2 B6_2 B7_2 101.1(7) . . . . ?
B1_2 B5_2 B6_2 B7_2 37.6(6) . . . . ?
B9_2 B5_2 B6_2 B7_2 139.3(7) . . . . ?
B7_2 B5_2 B6_2 B9_2 -139.3(7) . . . . ?
B4_2 B5_2 B6_2 B9_2 -38.2(6) . . . . ?
B1_2 B5_2 B6_2 B9_2 -101.8(7) . . . . ?
B7_2 B5_2 B6_2 B8_2 -100.9(8) . . . . ?
B4_2 B5_2 B6_2 B8_2 0.2(9) . . . . ?
B1_2 B5_2 B6_2 B8_2 -63.4(9) . . . . ?
B9_2 B5_2 B6_2 B8_2 38.4(7) . . . . ?
B7_2 B5_2 B6_2 B12_2 -37.0(7) . . . . ?
B4_2 B5_2 B6_2 B12_2 64.1(9) . . . . ?
B1_2 B5_2 B6_2 B12_2 0.5(9) . . . . ?
B9_2 B5_2 B6_2 B12_2 102.3(7) . . . . ?
B4_2 B5_2 B7_2 B6_2 -100.9(7) . . . . ?
B1_2 B5_2 B7_2 B6_2 -138.2(7) . . . . ?
B9_2 B5_2 B7_2 B6_2 -36.3(6) . . . . ?
B6_2 B5_2 B7_2 B1_2 138.2(7) . . . . ?
B4_2 B5_2 B7_2 B1_2 37.3(7) . . . . ?
B9_2 B5_2 B7_2 B1_2 101.9(7) . . . . ?
B6_2 B5_2 B7_2 B12_2 36.3(6) . . . . ?
B4_2 B5_2 B7_2 B12_2 -64.7(8) . . . . ?
B1_2 B5_2 B7_2 B12_2 -102.0(7) . . . . ?
B9_2 B5_2 B7_2 B12_2 -0.1(8) . . . . ?
B6_2 B5_2 B7_2 B3_2 99.9(8) . . . . ?
B4_2 B5_2 B7_2 B3_2 -1.0(9) . . . . ?
B1_2 B5_2 B7_2 B3_2 -38.3(7) . . . . ?
B9_2 B5_2 B7_2 B3_2 63.6(8) . . . . ?
B9_2 B6_2 B7_2 B5_2 37.6(6) . . . . ?
B8_2 B6_2 B7_2 B5_2 102.2(7) . . . . ?
B12_2 B6_2 B7_2 B5_2 139.7(7) . . . . ?
B5_2 B6_2 B7_2 B1_2 -37.8(6) . . . . ?
B9_2 B6_2 B7_2 B1_2 -0.2(9) . . . . ?
B8_2 B6_2 B7_2 B1_2 64.4(9) . . . . ?
B12_2 B6_2 B7_2 B1_2 101.9(7) . . . . ?
B5_2 B6_2 B7_2 B12_2 -139.7(7) . . . . ?
B9_2 B6_2 B7_2 B12_2 -102.1(7) . . . . ?
B8_2 B6_2 B7_2 B12_2 -37.5(6) . . . . ?
B5_2 B6_2 B7_2 B3_2 -102.5(7) . . . . ?
B9_2 B6_2 B7_2 B3_2 -64.8(8) . . . . ?
B8_2 B6_2 B7_2 B3_2 -0.3(9) . . . . ?
B12_2 B6_2 B7_2 B3_2 37.2(6) . . . . ?
B4_2 B1_2 B7_2 B5_2 -36.9(7) . . . . ?
B2_2 B1_2 B7_2 B5_2 -99.9(7) . . . . ?
B3_2 B1_2 B7_2 B5_2 -138.1(8) . . . . ?
B4_2 B1_2 B7_2 B6_2 0.4(9) . . . . ?
B2_2 B1_2 B7_2 B6_2 -62.6(8) . . . . ?
B5_2 B1_2 B7_2 B6_2 37.3(6) . . . . ?
B3_2 B1_2 B7_2 B6_2 -100.8(8) . . . . ?
B4_2 B1_2 B7_2 B12_2 64.3(8) . . . . ?
B2_2 B1_2 B7_2 B12_2 1.2(9) . . . . ?
B5_2 B1_2 B7_2 B12_2 101.1(8) . . . . ?
B3_2 B1_2 B7_2 B12_2 -37.0(7) . . . . ?
B4_2 B1_2 B7_2 B3_2 101.3(8) . . . . ?
B2_2 B1_2 B7_2 B3_2 38.3(6) . . . . ?
B5_2 B1_2 B7_2 B3_2 138.1(8) . . . . ?
B11_2 B3_2 B7_2 B5_2 -61.4(9) . . . . ?
B12_2 B3_2 B7_2 B5_2 -100.7(8) . . . . ?
B2_2 B3_2 B7_2 B5_2 0.9(9) . . . . ?
B1_2 B3_2 B7_2 B5_2 38.2(7) . . . . ?
B11_2 B3_2 B7_2 B6_2 2.0(9) . . . . ?
B12_2 B3_2 B7_2 B6_2 -37.3(7) . . . . ?
B2_2 B3_2 B7_2 B6_2 64.3(8) . . . . ?
B1_2 B3_2 B7_2 B6_2 101.5(7) . . . . ?
B11_2 B3_2 B7_2 B1_2 -99.5(7) . . . . ?
B12_2 B3_2 B7_2 B1_2 -138.9(7) . . . . ?
B2_2 B3_2 B7_2 B1_2 -37.3(6) . . . . ?
B11_2 B3_2 B7_2 B12_2 39.3(7) . . . . ?
B2_2 B3_2 B7_2 B12_2 101.6(8) . . . . ?
B1_2 B3_2 B7_2 B12_2 138.9(7) . . . . ?
B5_2 B6_2 B8_2 B12_2 102.1(7) . . . . ?
B7_2 B6_2 B8_2 B12_2 38.1(7) . . . . ?
B9_2 B6_2 B8_2 B12_2 141.1(6) . . . . ?
B5_2 B6_2 B8_2 B10_2 -0.9(10) . . . . ?
B7_2 B6_2 B8_2 B10_2 -65.0(9) . . . . ?
B9_2 B6_2 B8_2 B10_2 38.0(6) . . . . ?
B12_2 B6_2 B8_2 B10_2 -103.0(7) . . . . ?
B5_2 B6_2 B8_2 B9_2 -38.9(6) . . . . ?
B7_2 B6_2 B8_2 B9_2 -103.0(7) . . . . ?
B12_2 B6_2 B8_2 B9_2 -141.1(6) . . . . ?
B5_2 B6_2 B8_2 B11_2 62.5(9) . . . . ?
B7_2 B6_2 B8_2 B11_2 -1.6(9) . . . . ?
B9_2 B6_2 B8_2 B11_2 101.4(7) . . . . ?
B12_2 B6_2 B8_2 B11_2 -39.6(6) . . . . ?
B5_2 B6_2 B9_2 B8_2 137.7(6) . . . . ?
B7_2 B6_2 B9_2 B8_2 100.7(7) . . . . ?
B12_2 B6_2 B9_2 B8_2 35.2(6) . . . . ?
B5_2 B6_2 B9_2 B10_2 100.2(7) . . . . ?
B7_2 B6_2 B9_2 B10_2 63.2(8) . . . . ?
B8_2 B6_2 B9_2 B10_2 -37.5(6) . . . . ?
B12_2 B6_2 B9_2 B10_2 -2.3(9) . . . . ?
B7_2 B6_2 B9_2 B5_2 -37.0(6) . . . . ?
B8_2 B6_2 B9_2 B5_2 -137.7(6) . . . . ?
B12_2 B6_2 B9_2 B5_2 -102.4(7) . . . . ?
B5_2 B6_2 B9_2 B4_2 36.8(6) . . . . ?
B7_2 B6_2 B9_2 B4_2 -0.2(9) . . . . ?
B8_2 B6_2 B9_2 B4_2 -100.9(7) . . . . ?
B12_2 B6_2 B9_2 B4_2 -65.6(8) . . . . ?
B12_2 B8_2 B9_2 B6_2 -35.4(6) . . . . ?
B10_2 B8_2 B9_2 B6_2 -137.6(7) . . . . ?
B11_2 B8_2 B9_2 B6_2 -100.6(8) . . . . ?
B12_2 B8_2 B9_2 B10_2 102.2(7) . . . . ?
B6_2 B8_2 B9_2 B10_2 137.6(7) . . . . ?
B11_2 B8_2 B9_2 B10_2 37.0(7) . . . . ?
B12_2 B8_2 B9_2 B5_2 1.5(8) . . . . ?
B6_2 B8_2 B9_2 B5_2 36.9(6) . . . . ?
B10_2 B8_2 B9_2 B5_2 -100.7(7) . . . . ?
B11_2 B8_2 B9_2 B5_2 -63.7(8) . . . . ?
B12_2 B8_2 B9_2 B4_2 63.3(8) . . . . ?
B6_2 B8_2 B9_2 B4_2 98.8(7) . . . . ?
B10_2 B8_2 B9_2 B4_2 -38.8(6) . . . . ?
B11_2 B8_2 B9_2 B4_2 -1.8(9) . . . . ?
B7_2 B5_2 B9_2 B6_2 36.6(6) . . . . ?
B4_2 B5_2 B9_2 B6_2 137.7(7) . . . . ?
B1_2 B5_2 B9_2 B6_2 100.6(7) . . . . ?
B6_2 B5_2 B9_2 B8_2 -37.4(6) . . . . ?
B7_2 B5_2 B9_2 B8_2 -0.8(8) . . . . ?
B4_2 B5_2 B9_2 B8_2 100.3(7) . . . . ?
B1_2 B5_2 B9_2 B8_2 63.2(8) . . . . ?
B6_2 B5_2 B9_2 B10_2 -100.0(7) . . . . ?
B7_2 B5_2 B9_2 B10_2 -63.5(8) . . . . ?
B4_2 B5_2 B9_2 B10_2 37.7(6) . . . . ?
B1_2 B5_2 B9_2 B10_2 0.6(9) . . . . ?
B6_2 B5_2 B9_2 B4_2 -137.7(7) . . . . ?
B7_2 B5_2 B9_2 B4_2 -101.2(7) . . . . ?
B1_2 B5_2 B9_2 B4_2 -37.1(6) . . . . ?
B5_2 B4_2 B9_2 B6_2 -36.7(6) . . . . ?
B2_2 B4_2 B9_2 B6_2 64.2(8) . . . . ?
B1_2 B4_2 B9_2 B6_2 0.4(9) . . . . ?
B10_2 B4_2 B9_2 B6_2 101.2(7) . . . . ?
B5_2 B4_2 B9_2 B8_2 -99.4(7) . . . . ?
B2_2 B4_2 B9_2 B8_2 1.5(9) . . . . ?
B1_2 B4_2 B9_2 B8_2 -62.3(8) . . . . ?
B10_2 B4_2 B9_2 B8_2 38.4(6) . . . . ?
B5_2 B4_2 B9_2 B10_2 -137.9(7) . . . . ?
B2_2 B4_2 B9_2 B10_2 -36.9(6) . . . . ?
B1_2 B4_2 B9_2 B10_2 -100.7(8) . . . . ?
B2_2 B4_2 B9_2 B5_2 100.9(7) . . . . ?
B1_2 B4_2 B9_2 B5_2 37.1(6) . . . . ?
B10_2 B4_2 B9_2 B5_2 137.9(7) . . . . ?
B12_2 B8_2 B10_2 B11_2 37.0(7) . . . . ?
B6_2 B8_2 B10_2 B11_2 101.1(8) . . . . ?
B9_2 B8_2 B10_2 B11_2 138.8(8) . . . . ?
B12_2 B8_2 B10_2 B9_2 -101.8(7) . . . . ?
B6_2 B8_2 B10_2 B9_2 -37.6(7) . . . . ?
B11_2 B8_2 B10_2 B9_2 -138.8(8) . . . . ?
B12_2 B8_2 B10_2 B2_2 -0.8(9) . . . . ?
B6_2 B8_2 B10_2 B2_2 63.3(9) . . . . ?
B9_2 B8_2 B10_2 B2_2 101.0(8) . . . . ?
B11_2 B8_2 B10_2 B2_2 -37.8(7) . . . . ?
B12_2 B8_2 B10_2 B4_2 -62.9(9) . . . . ?
B6_2 B8_2 B10_2 B4_2 1.3(9) . . . . ?
B9_2 B8_2 B10_2 B4_2 38.9(6) . . . . ?
B11_2 B8_2 B10_2 B4_2 -99.9(8) . . . . ?
B6_2 B9_2 B10_2 B8_2 37.7(6) . . . . ?
B5_2 B9_2 B10_2 B8_2 99.4(7) . . . . ?
B4_2 B9_2 B10_2 B8_2 136.5(7) . . . . ?
B6_2 B9_2 B10_2 B11_2 0.6(9) . . . . ?
B8_2 B9_2 B10_2 B11_2 -37.1(7) . . . . ?
B5_2 B9_2 B10_2 B11_2 62.4(9) . . . . ?
B4_2 B9_2 B10_2 B11_2 99.4(8) . . . . ?
B6_2 B9_2 B10_2 B2_2 -62.5(8) . . . . ?
B8_2 B9_2 B10_2 B2_2 -100.2(7) . . . . ?
B5_2 B9_2 B10_2 B2_2 -0.7(8) . . . . ?
B4_2 B9_2 B10_2 B2_2 36.3(6) . . . . ?
B6_2 B9_2 B10_2 B4_2 -98.8(7) . . . . ?
B8_2 B9_2 B10_2 B4_2 -136.5(7) . . . . ?
B5_2 B9_2 B10_2 B4_2 -37.0(6) . . . . ?
B4_2 B2_2 B10_2 B8_2 -100.2(7) . . . . ?
B11_2 B2_2 B10_2 B8_2 38.1(6) . . . . ?
B1_2 B2_2 B10_2 B8_2 -62.6(8) . . . . ?
B3_2 B2_2 B10_2 B8_2 1.4(9) . . . . ?
B4_2 B2_2 B10_2 B11_2 -138.3(7) . . . . ?
B1_2 B2_2 B10_2 B11_2 -100.7(7) . . . . ?
B3_2 B2_2 B10_2 B11_2 -36.6(6) . . . . ?
B4_2 B2_2 B10_2 B9_2 -37.0(6) . . . . ?
B11_2 B2_2 B10_2 B9_2 101.3(7) . . . . ?
B1_2 B2_2 B10_2 B9_2 0.6(8) . . . . ?
B3_2 B2_2 B10_2 B9_2 64.7(8) . . . . ?
B11_2 B2_2 B10_2 B4_2 138.3(7) . . . . ?
B1_2 B2_2 B10_2 B4_2 37.6(6) . . . . ?
B3_2 B2_2 B10_2 B4_2 101.6(7) . . . . ?
B5_2 B4_2 B10_2 B8_2 -1.1(9) . . . . ?
B2_2 B4_2 B10_2 B8_2 100.2(7) . . . . ?
B1_2 B4_2 B10_2 B8_2 62.5(8) . . . . ?
B9_2 B4_2 B10_2 B8_2 -38.6(6) . . . . ?
B5_2 B4_2 B10_2 B11_2 -64.5(8) . . . . ?
B2_2 B4_2 B10_2 B11_2 36.9(6) . . . . ?
B1_2 B4_2 B10_2 B11_2 -0.8(8) . . . . ?
B9_2 B4_2 B10_2 B11_2 -102.0(7) . . . . ?
B5_2 B4_2 B10_2 B9_2 37.5(6) . . . . ?
B2_2 B4_2 B10_2 B9_2 138.9(7) . . . . ?
B1_2 B4_2 B10_2 B9_2 101.2(7) . . . . ?
B5_2 B4_2 B10_2 B2_2 -101.3(7) . . . . ?
B1_2 B4_2 B10_2 B2_2 -37.7(5) . . . . ?
B9_2 B4_2 B10_2 B2_2 -138.9(7) . . . . ?
B9_2 B10_2 B11_2 B8_2 37.0(7) . . . . ?
B2_2 B10_2 B11_2 B8_2 137.3(7) . . . . ?
B4_2 B10_2 B11_2 B8_2 100.7(7) . . . . ?
B8_2 B10_2 B11_2 B2_2 -137.3(7) . . . . ?
B9_2 B10_2 B11_2 B2_2 -100.4(7) . . . . ?
B4_2 B10_2 B11_2 B2_2 -36.6(6) . . . . ?
B8_2 B10_2 B11_2 B3_2 -99.4(7) . . . . ?
B9_2 B10_2 B11_2 B3_2 -62.4(8) . . . . ?
B2_2 B10_2 B11_2 B3_2 38.0(6) . . . . ?
B4_2 B10_2 B11_2 B3_2 1.4(8) . . . . ?
B8_2 B10_2 B11_2 B12_2 -35.7(7) . . . . ?
B9_2 B10_2 B11_2 B12_2 1.3(10) . . . . ?
B2_2 B10_2 B11_2 B12_2 101.7(8) . . . . ?
B4_2 B10_2 B11_2 B12_2 65.1(8) . . . . ?
B12_2 B8_2 B11_2 B10_2 -139.7(8) . . . . ?
B6_2 B8_2 B11_2 B10_2 -100.4(8) . . . . ?
B9_2 B8_2 B11_2 B10_2 -37.2(7) . . . . ?
B12_2 B8_2 B11_2 B2_2 -101.1(8) . . . . ?
B6_2 B8_2 B11_2 B2_2 -61.8(9) . . . . ?
B10_2 B8_2 B11_2 B2_2 38.6(7) . . . . ?
B9_2 B8_2 B11_2 B2_2 1.4(9) . . . . ?
B12_2 B8_2 B11_2 B3_2 -36.5(7) . . . . ?
B6_2 B8_2 B11_2 B3_2 2.8(9) . . . . ?
B10_2 B8_2 B11_2 B3_2 103.2(8) . . . . ?
B9_2 B8_2 B11_2 B3_2 65.9(8) . . . . ?
B6_2 B8_2 B11_2 B12_2 39.3(7) . . . . ?
B10_2 B8_2 B11_2 B12_2 139.7(8) . . . . ?
B9_2 B8_2 B11_2 B12_2 102.5(7) . . . . ?
B4_2 B2_2 B11_2 B10_2 37.6(7) . . . . ?
B1_2 B2_2 B11_2 B10_2 101.0(7) . . . . ?
B3_2 B2_2 B11_2 B10_2 138.6(7) . . . . ?
B4_2 B2_2 B11_2 B8_2 -0.5(9) . . . . ?
B1_2 B2_2 B11_2 B8_2 63.0(9) . . . . ?
B10_2 B2_2 B11_2 B8_2 -38.1(6) . . . . ?
B3_2 B2_2 B11_2 B8_2 100.6(7) . . . . ?
B4_2 B2_2 B11_2 B3_2 -101.0(7) . . . . ?
B1_2 B2_2 B11_2 B3_2 -37.6(6) . . . . ?
B10_2 B2_2 B11_2 B3_2 -138.6(7) . . . . ?
B4_2 B2_2 B11_2 B12_2 -63.0(9) . . . . ?
B1_2 B2_2 B11_2 B12_2 0.4(9) . . . . ?
B10_2 B2_2 B11_2 B12_2 -100.7(7) . . . . ?
B3_2 B2_2 B11_2 B12_2 38.0(6) . . . . ?
B12_2 B3_2 B11_2 B10_2 99.7(7) . . . . ?
B7_2 B3_2 B11_2 B10_2 60.6(8) . . . . ?
B2_2 B3_2 B11_2 B10_2 -38.0(6) . . . . ?
B1_2 B3_2 B11_2 B10_2 -1.4(8) . . . . ?
B12_2 B3_2 B11_2 B8_2 36.1(6) . . . . ?
B7_2 B3_2 B11_2 B8_2 -2.9(9) . . . . ?
B2_2 B3_2 B11_2 B8_2 -101.5(7) . . . . ?
B1_2 B3_2 B11_2 B8_2 -64.9(8) . . . . ?
B12_2 B3_2 B11_2 B2_2 137.6(7) . . . . ?
B7_2 B3_2 B11_2 B2_2 98.6(7) . . . . ?
B1_2 B3_2 B11_2 B2_2 36.6(5) . . . . ?
B7_2 B3_2 B11_2 B12_2 -39.1(6) . . . . ?
B2_2 B3_2 B11_2 B12_2 -137.6(7) . . . . ?
B1_2 B3_2 B11_2 B12_2 -101.0(7) . . . . ?
B10_2 B8_2 B12_2 B6_2 99.7(7) . . . . ?
B9_2 B8_2 B12_2 B6_2 35.1(6) . . . . ?
B11_2 B8_2 B12_2 B6_2 136.2(7) . . . . ?
B6_2 B8_2 B12_2 B3_2 -99.9(7) . . . . ?
B10_2 B8_2 B12_2 B3_2 -0.2(9) . . . . ?
B9_2 B8_2 B12_2 B3_2 -64.8(8) . . . . ?
B11_2 B8_2 B12_2 B3_2 36.3(7) . . . . ?
B6_2 B8_2 B12_2 B7_2 -36.6(6) . . . . ?
B10_2 B8_2 B12_2 B7_2 63.1(8) . . . . ?
B9_2 B8_2 B12_2 B7_2 -1.5(8) . . . . ?
B11_2 B8_2 B12_2 B7_2 99.6(7) . . . . ?
B6_2 B8_2 B12_2 B11_2 -136.2(7) . . . . ?
B10_2 B8_2 B12_2 B11_2 -36.5(7) . . . . ?
B9_2 B8_2 B12_2 B11_2 -101.1(7) . . . . ?
B5_2 B6_2 B12_2 B8_2 -101.6(7) . . . . ?
B7_2 B6_2 B12_2 B8_2 -138.2(7) . . . . ?
B9_2 B6_2 B12_2 B8_2 -35.5(6) . . . . ?
B5_2 B6_2 B12_2 B3_2 -0.5(10) . . . . ?
B7_2 B6_2 B12_2 B3_2 -37.1(7) . . . . ?
B9_2 B6_2 B12_2 B3_2 65.5(9) . . . . ?
B8_2 B6_2 B12_2 B3_2 101.0(7) . . . . ?
B5_2 B6_2 B12_2 B7_2 36.6(7) . . . . ?
B9_2 B6_2 B12_2 B7_2 102.6(7) . . . . ?
B8_2 B6_2 B12_2 B7_2 138.2(7) . . . . ?
B5_2 B6_2 B12_2 B11_2 -63.0(9) . . . . ?
B7_2 B6_2 B12_2 B11_2 -99.6(7) . . . . ?
B9_2 B6_2 B12_2 B11_2 3.1(9) . . . . ?
B8_2 B6_2 B12_2 B11_2 38.6(7) . . . . ?
B11_2 B3_2 B12_2 B8_2 -36.5(7) . . . . ?
B7_2 B3_2 B12_2 B8_2 99.6(7) . . . . ?
B2_2 B3_2 B12_2 B8_2 1.1(9) . . . . ?
B1_2 B3_2 B12_2 B8_2 63.3(9) . . . . ?
B11_2 B3_2 B12_2 B6_2 -99.5(8) . . . . ?
B7_2 B3_2 B12_2 B6_2 36.6(7) . . . . ?
B2_2 B3_2 B12_2 B6_2 -62.0(9) . . . . ?
B1_2 B3_2 B12_2 B6_2 0.3(10) . . . . ?
B11_2 B3_2 B12_2 B7_2 -136.1(7) . . . . ?
B2_2 B3_2 B12_2 B7_2 -98.5(7) . . . . ?
B1_2 B3_2 B12_2 B7_2 -36.3(7) . . . . ?
B7_2 B3_2 B12_2 B11_2 136.1(7) . . . . ?
B2_2 B3_2 B12_2 B11_2 37.5(6) . . . . ?
B1_2 B3_2 B12_2 B11_2 99.8(8) . . . . ?
B5_2 B7_2 B12_2 B8_2 1.0(8) . . . . ?
B6_2 B7_2 B12_2 B8_2 37.0(6) . . . . ?
B1_2 B7_2 B12_2 B8_2 -63.7(8) . . . . ?
B3_2 B7_2 B12_2 B8_2 -101.2(7) . . . . ?
B5_2 B7_2 B12_2 B6_2 -36.1(6) . . . . ?
B1_2 B7_2 B12_2 B6_2 -100.7(7) . . . . ?
B3_2 B7_2 B12_2 B6_2 -138.3(7) . . . . ?
B5_2 B7_2 B12_2 B3_2 102.2(7) . . . . ?
B6_2 B7_2 B12_2 B3_2 138.3(7) . . . . ?
B1_2 B7_2 B12_2 B3_2 37.5(7) . . . . ?
B5_2 B7_2 B12_2 B11_2 63.6(8) . . . . ?
B6_2 B7_2 B12_2 B11_2 99.7(7) . . . . ?
B1_2 B7_2 B12_2 B11_2 -1.0(9) . . . . ?
B3_2 B7_2 B12_2 B11_2 -38.5(7) . . . . ?
B10_2 B11_2 B12_2 B8_2 36.0(7) . . . . ?
B2_2 B11_2 B12_2 B8_2 100.6(8) . . . . ?
B3_2 B11_2 B12_2 B8_2 139.1(7) . . . . ?
B10_2 B11_2 B12_2 B6_2 -2.6(10) . . . . ?
B8_2 B11_2 B12_2 B6_2 -38.6(7) . . . . ?
B2_2 B11_2 B12_2 B6_2 62.0(9) . . . . ?
B3_2 B11_2 B12_2 B6_2 100.5(8) . . . . ?
B10_2 B11_2 B12_2 B3_2 -103.1(8) . . . . ?
B8_2 B11_2 B12_2 B3_2 -139.1(7) . . . . ?
B2_2 B11_2 B12_2 B3_2 -38.5(7) . . . . ?
B10_2 B11_2 B12_2 B7_2 -64.3(9) . . . . ?
B8_2 B11_2 B12_2 B7_2 -100.2(7) . . . . ?
B2_2 B11_2 B12_2 B7_2 0.4(9) . . . . ?
B3_2 B11_2 B12_2 B7_2 38.9(7) . . . . ?
C5_3 C1_3 C2_3 C3_3 0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 179.6(15) . . . . ?
C1_3 C2_3 C3_3 N1_3 -1(3) . . . . ?
N1_3 C4_3 C5_3 C1_3 -2(3) . . . . ?
C2_3 C1_3 C5_3 C4_3 1(3) . . . . ?
C6_3 C1_3 C5_3 C4_3 -178.4(17) . . . . ?
C14_3 C10_3 C11_3 C12_3 0(2) . . . . ?
C9_3 C10_3 C11_3 C12_3 -178.0(15) . . . . ?
C10_3 C11_3 C12_3 N2_3 -2(3) . . . . ?
C9_3 C10_3 C14_3 C13_3 -179.5(14) . . . . ?
C11_3 C10_3 C14_3 C13_3 3(2) . . . . ?
N2_3 C13_3 C14_3 C10_3 -4(2) . . . . ?
C2_3 C3_3 N1_3 C4_3 0(3) . . . . ?
C5_3 C4_3 N1_3 C3_3 1(3) . . . . ?
C14_3 C13_3 N2_3 C12_3 2(2) . . . . ?
C11_3 C12_3 N2_3 C13_3 1(3) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.100



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2168394'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 Cu N4, B12 H12, C14 H8 N2'
_chemical_formula_sum            'C42 H36 B12 Cu N6'
_chemical_formula_weight         818.03
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1422(6)
_cell_length_b                   10.1054(3)
_cell_length_c                   32.1517(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.6710(10)
_cell_angle_gamma                90
_cell_volume                     5244.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.363
_cell_measurement_theta_min      2.378
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            47603
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9146
_reflns_number_total             12012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.079
_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)+(0.0661P)²+21.5868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C29(H29), C30(H30), C14(H14), C12(H12), C5(H5), C1(H1), C11(H11),
 C4(H4), C42(H42), C13(H13), C32(H32), C40(H40), C41(H41), C2(H2), C33(H33),
 C28(H28), C16(H16), C18(H18), C27(H27), C19(H19), C15(H15), C26(H26), C25(H25)
2.b Boron cage BH refined with riding coordinates:
 B5(H5A), B2(H2A), B4(H4A), B6(H6), B12(H12A), B10(H10), B7(H7), B11(H11A),
 B9(H9), B1(H1A), B8(H8), B3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.32232(3) 0.82171(5) 0.33567(2) 0.02083(14) Uani 1 1 d . . . . .
N1 N 0.3217(2) 0.8129(3) 0.27337(10) 0.0245(7) Uani 1 1 d . . . . .
N4 N 1.19787(19) 0.8253(3) 0.33461(10) 0.0243(7) Uani 1 1 d . . . . .
N3 N 0.44647(19) 0.8245(4) 0.33617(10) 0.0248(7) Uani 1 1 d . . . . .
N2 N 0.3223(2) 0.6831(4) -0.10187(10) 0.0246(7) Uani 1 1 d . . . . .
C31 C 1.0281(2) 0.8355(4) 0.33423(15) 0.0318(10) Uani 1 1 d . . . . .
C10 C 0.3184(3) 0.7035(6) -0.01620(14) 0.0411(12) Uani 1 1 d . . . . .
C39 C 0.5756(3) 0.7455(5) 0.31189(17) 0.0434(12) Uani 1 1 d . . . . .
H39 H 0.604797 0.684059 0.296257 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3278(3) 0.7802(5) 0.18788(13) 0.0386(11) Uani 1 1 d . . . . .
C29 C 1.1583(3) 0.9220(5) 0.31375(15) 0.0366(10) Uani 1 1 d . . . . .
H29 H 1.189245 0.983749 0.299156 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6189(3) 0.8477(5) 0.33430(18) 0.0454(13) Uani 1 1 d . . . . .
C37 C 0.7065(3) 0.8513(6) 0.33352(19) 0.0496(14) Uani 1 1 d . . . . .
C30 C 1.0732(3) 0.9324(6) 0.31333(18) 0.0462(13) Uani 1 1 d . . . . .
H30 H 1.046582 1.001704 0.299582 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7799(3) 0.8543(6) 0.3329(2) 0.0513(14) Uani 1 1 d . . . . .
C14 C 0.3610(4) 0.7942(6) -0.03975(16) 0.0478(13) Uani 1 1 d . . . . .
H14 H 0.387523 0.865408 -0.026989 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2795(3) 0.5958(5) -0.07933(14) 0.0355(10) Uani 1 1 d . . . . .
H12 H 0.250767 0.528758 -0.093050 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3687(3) 0.8925(5) 0.24988(14) 0.0372(10) Uani 1 1 d . . . . .
H5 H 0.399060 0.959427 0.262803 0.045 Uiso 1 1 calc R U . . .
C1 C 0.2789(3) 0.7179(5) 0.25459(14) 0.0401(11) Uani 1 1 d . . . . .
H1 H 0.247452 0.661020 0.270757 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2766(4) 0.6015(6) -0.03652(14) 0.0452(12) Uani 1 1 d . . . . .
H11 H 0.247213 0.538632 -0.021577 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3262(4) 0.7503(6) 0.10702(15) 0.0519(14) Uani 1 1 d . . . . .
C4 C 0.3734(3) 0.8787(6) 0.20780(14) 0.0438(12) Uani 1 1 d . . . . .
H4 H 0.407046 0.934926 0.192498 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3184(4) 0.7159(6) 0.02819(15) 0.0507(14) Uani 1 1 d . . . . .
C42 C 0.5714(3) 0.9322(5) 0.35705(19) 0.0467(13) Uani 1 1 d . . . . .
H42 H 0.596427 0.999023 0.372593 0.056 Uiso 1 1 calc R U . . .
B5 B 0.3212(3) 1.1540(5) 0.33583(16) 0.0288(9) Uani 1 1 d . . . . .
H5A H 0.320423 1.045172 0.335706 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3640(3) 0.7791(5) -0.08187(14) 0.0373(10) Uani 1 1 d . . . . .
H13 H 0.396132 0.837354 -0.097241 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3289(4) 0.7637(6) 0.14383(15) 0.0474(13) Uani 1 1 d . . . . .
B2 B 0.4145(3) 1.3925(5) 0.34417(18) 0.0363(11) Uani 1 1 d . . . . .
H2A H 0.474799 1.440661 0.349417 0.044 Uiso 1 1 calc R U . . .
C32 C 1.0685(3) 0.7384(6) 0.35510(18) 0.0463(13) Uani 1 1 d . . . . .
H32 H 1.038857 0.674776 0.369620 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3230(4) 0.7351(6) 0.06489(15) 0.0518(14) Uani 1 1 d . . . . .
B4 B 0.2800(4) 1.2457(6) 0.3772(2) 0.0485(16) Uani 1 1 d . . . . .
H4A H 0.252242 1.197180 0.404330 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4910(3) 0.7393(5) 0.31376(15) 0.0346(10) Uani 1 1 d . . . . .
H40 H 0.463401 0.673326 0.298909 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4865(3) 0.9187(5) 0.35704(16) 0.0371(10) Uani 1 1 d . . . . .
H41 H 0.455634 0.978612 0.372424 0.045 Uiso 1 1 calc R U . . .
B6 B 0.4039(3) 1.2402(5) 0.31524(17) 0.0341(11) Uani 1 1 d . . . . .
H6 H 0.457126 1.188556 0.301656 0.041 Uiso 1 1 calc R U . . .
B12 B 0.2564(4) 1.3956(5) 0.3026(2) 0.0408(13) Uani 1 1 d . . . . .
H12A H 0.213683 1.445487 0.280741 0.049 Uiso 1 1 calc R U . . .
B10 B 0.2292(3) 1.2462(5) 0.3281(2) 0.0429(14) Uani 1 1 d . . . . .
H10 H 0.168600 1.198664 0.322974 0.052 Uiso 1 1 calc R U . . .
B7 B 0.3652(4) 1.3948(5) 0.29440(16) 0.0354(11) Uani 1 1 d . . . . .
H7 H 0.393505 1.443842 0.267534 0.042 Uiso 1 1 calc R U . . .
B11 B 0.3067(4) 1.2451(5) 0.28973(17) 0.0365(12) Uani 1 1 d . . . . .
H11A H 0.296678 1.196928 0.259397 0.044 Uiso 1 1 calc R U . . .
B9 B 0.2397(4) 1.3938(6) 0.3570(2) 0.0510(17) Uani 1 1 d . . . . .
H9 H 0.185715 1.442728 0.370812 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8651(3) 0.8539(6) 0.3331(2) 0.0560(15) Uani 1 1 d . . . . .
C34 C 0.9383(3) 0.8454(6) 0.3332(2) 0.0549(15) Uani 1 1 d . . . . .
B1 B 0.3876(4) 1.2425(6) 0.36970(18) 0.0393(12) Uani 1 1 d . . . . .
H1A H 0.430454 1.193251 0.391552 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2791(4) 0.6995(6) 0.21198(15) 0.0500(14) Uani 1 1 d . . . . .
H2 H 0.246865 0.633558 0.199766 0.060 Uiso 1 1 calc R U . . .
C33 C 1.1531(3) 0.7342(5) 0.35475(15) 0.0380(11) Uani 1 1 d . . . . .
H33 H 1.180361 0.666394 0.368860 0.046 Uiso 1 1 calc R U . . .
B8 B 0.3229(3) 1.4856(5) 0.33611(15) 0.0287(9) Uani 1 1 d . . . . .
H8 H 0.323386 1.594483 0.336180 0.034 Uiso 1 1 calc R U . . .
B3 B 0.3366(4) 1.3915(5) 0.38255(17) 0.0440(14) Uani 1 1 d . . . . .
H3 H 0.346002 1.438996 0.413016 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9969(5) 1.5385(8) 0.0681(2) 0.0716(19) Uani 1 1 d . . . . .
C23 C 0.9698(5) 1.4183(10) 0.0499(3) 0.081(2) Uani 1 1 d . . . . .
C17 C 0.8570(5) 0.9703(8) -0.0060(2) 0.074(2) Uani 1 1 d . . . . .
C28 C 1.0798(5) 1.5742(10) 0.0712(3) 0.092(3) Uani 1 1 d . . . . .
H28 H 1.120553 1.519362 0.060423 0.110 Uiso 1 1 calc R U . . .
C20 C 0.8882(5) 1.0931(9) 0.0086(3) 0.081(2) Uani 1 1 d . . . . .
N6 N 1.0486(5) 1.7711(8) 0.1059(2) 0.099(2) Uani 1 1 d . . . . .
C16 C 0.8046(7) 0.8953(10) 0.0180(3) 0.108(3) Uani 1 1 d . . . . .
H16 H 0.789372 0.924063 0.044267 0.129 Uiso 1 1 calc R U . . .
C21 C 0.9139(5) 1.2008(10) 0.0212(3) 0.078(2) Uani 1 1 d . . . . .
C22 C 0.9443(5) 1.3163(9) 0.0352(3) 0.081(2) Uani 1 1 d . . . . .
C18 C 0.8758(5) 0.9216(10) -0.0441(3) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.909691 0.968959 -0.061956 0.105 Uiso 1 1 calc R U . . .
N5 N 0.7970(6) 0.7285(9) -0.0324(3) 0.111(3) Uani 1 1 d . . . . .
C27 C 1.1008(6) 1.6894(10) 0.0899(3) 0.098(3) Uani 1 1 d . . . . .
H27 H 1.156718 1.711319 0.091364 0.118 Uiso 1 1 calc R U . . .
C19 C 0.8441(7) 0.8015(12) -0.0556(3) 0.109(3) Uani 1 1 d . . . . .
H19 H 0.857112 0.769805 -0.081915 0.130 Uiso 1 1 calc R U . . .
C15 C 0.7754(8) 0.7787(11) 0.0026(3) 0.120(4) Uani 1 1 d . . . . .
H15 H 0.737437 0.732156 0.018480 0.144 Uiso 1 1 calc R U . . .
C26 C 0.9684(6) 1.7421(10) 0.1022(4) 0.123(4) Uani 1 1 d . . . . .
H26 H 0.929842 1.801288 0.112795 0.147 Uiso 1 1 calc R U . . .
C25 C 0.9404(6) 1.6289(12) 0.0837(4) 0.130(4) Uani 1 1 d . . . . .
H25 H 0.883842 1.612453 0.081442 0.156 Uiso 1 1 calc R U . . .


_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 N1 2.005(3) . ?
Cu1 N4 2.009(3) 1_455 ?
Cu1 N3 2.004(3) . ?
Cu1 N2 2.009(3) 4_576 ?
N1 C5 1.344(6) . ?
N1 C1 1.324(6) . ?
N4 C29 1.343(6) . ?
N4 C33 1.342(6) . ?
N3 C40 1.338(6) . ?
N3 C41 1.328(6) . ?
N2 C12 1.338(6) . ?
N2 C13 1.342(6) . ?
C31 C30 1.397(7) . ?
C31 C32 1.352(7) . ?
C31 C34 1.453(6) . ?
C10 C14 1.378(8) . ?
C10 C11 1.391(8) . ?
C10 C9 1.433(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.436(8) . ?
C39 C40 1.370(6) . ?
C3 C4 1.391(7) . ?
C3 C6 1.426(6) . ?
C3 C2 1.377(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(6) . ?
C38 C37 1.415(7) . ?
C38 C42 1.365(8) . ?
C37 C36 1.186(7) . ?
C30 H30 0.9300 . ?
C36 C35 1.376(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.365(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.363(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C11 H11 0.9300 . ?
C7 C6 1.191(7) . ?
C7 C8 1.364(7) . ?
C4 H4 0.9300 . ?
C9 C8 1.197(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.377(6) . ?
B5 H5A 1.1000 . ?
B5 B4 1.758(7) . ?
B5 B6 1.733(7) . ?
B5 B10 1.768(7) . ?
B5 B11 1.758(7) . ?
B5 B1 1.763(7) . ?
C13 H13 0.9300 . ?
B2 H2A 1.1000 . ?
B2 B6 1.805(8) . ?
B2 B7 1.779(8) . ?
B2 B1 1.780(8) . ?
B2 B8 1.769(7) . ?
B2 B3 1.772(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(6) . ?
B4 H4A 1.1000 . ?
B4 B10 1.771(10) . ?
B4 B9 1.753(9) . ?
B4 B1 1.756(9) . ?
B4 B3 1.740(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
B6 H6 1.1000 . ?
B6 B7 1.808(8) . ?
B6 B11 1.763(7) . ?
B6 B1 1.774(8) . ?
B12 H12A 1.1000 . ?
B12 B10 1.777(8) . ?
B12 B7 1.778(8) . ?
B12 B11 1.776(8) . ?
B12 B9 1.775(10) . ?
B12 B8 1.765(7) . ?
B10 H10 1.1000 . ?
B10 B11 1.768(8) . ?
B10 B9 1.764(9) . ?
B7 H7 1.1000 . ?
B7 B11 1.789(8) . ?
B7 B8 1.769(7) . ?
B11 H11A 1.1000 . ?
B9 H9 1.1000 . ?
B9 B8 1.771(7) . ?
B9 B3 1.758(10) . ?
C35 C34 1.185(7) . ?
B1 H1A 1.1000 . ?
B1 B3 1.767(8) . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
B8 H8 1.1000 . ?
B8 B3 1.782(7) . ?
B3 H3 1.1000 . ?
C24 C23 1.416(12) . ?
C24 C28 1.389(11) . ?
C24 C25 1.388(12) . ?
C23 C22 1.204(12) . ?
C17 C20 1.418(12) . ?
C17 C16 1.378(11) . ?
C17 C18 1.357(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.352(12) . ?
C20 C21 1.230(12) . ?
N6 C27 1.291(11) . ?
N6 C26 1.331(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.359(13) . ?
C21 C22 1.343(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(13) . ?
N5 C19 1.301(13) . ?
N5 C15 1.288(12) . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.365(14) . ?
C25 H25 0.9300 . ?

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 Cu1 N4 89.46(13) . 1_455 ?
N1 Cu1 N2 176.08(14) . 4_576 ?
N3 Cu1 N1 90.12(13) . . ?
N3 Cu1 N4 178.09(14) . 1_455 ?
N3 Cu1 N2 90.25(13) . 4_576 ?
N2 Cu1 N4 90.30(13) 4_576 1_455 ?
C5 N1 Cu1 122.6(3) . . ?
C1 N1 Cu1 119.0(3) . . ?
C1 N1 C5 118.2(4) . . ?
C29 N4 Cu1 119.4(3) . 1_655 ?
C33 N4 Cu1 121.6(3) . 1_655 ?
C33 N4 C29 119.0(4) . . ?
C40 N3 Cu1 122.0(3) . . ?
C41 N3 Cu1 119.7(3) . . ?
C41 N3 C40 118.2(4) . . ?
C12 N2 Cu1 122.1(3) . 4_575 ?
C12 N2 C13 118.5(4) . . ?
C13 N2 Cu1 119.4(3) . 4_575 ?
C30 C31 C34 117.8(4) . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 C34 122.4(4) . . ?
C14 C10 C11 118.5(4) . . ?
C14 C10 C9 119.7(5) . . ?
C11 C10 C9 121.8(5) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.3(5) . . ?
C4 C3 C6 121.9(5) . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 C6 120.2(5) . . ?
N4 C29 H29 119.0 . . ?
N4 C29 C30 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C37 C38 C39 119.3(5) . . ?
C42 C38 C39 116.5(4) . . ?
C42 C38 C37 124.1(5) . . ?
C36 C37 C38 180.0(10) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 H30 121.1 . . ?
C37 C36 C35 177.9(7) . . ?
C10 C14 H14 120.2 . . ?
C13 C14 C10 119.7(5) . . ?
C13 C14 H14 120.2 . . ?
N2 C12 H12 118.7 . . ?
N2 C12 C11 122.5(4) . . ?
C11 C12 H12 118.7 . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.4(5) . . ?
C4 C5 H5 118.8 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(5) . . ?
C2 C1 H1 118.6 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.7 . . ?
C6 C7 C8 180.0(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C8 C9 C10 174.4(7) . . ?
C38 C42 H42 119.9 . . ?
C38 C42 C41 120.2(5) . . ?
C41 C42 H42 119.9 . . ?
B4 B5 H5A 121.7 . . ?
B4 B5 B10 60.3(4) . . ?
B4 B5 B1 59.8(4) . . ?
B6 B5 H5A 120.7 . . ?
B6 B5 B4 108.9(4) . . ?
B6 B5 B10 109.4(4) . . ?
B6 B5 B11 60.7(3) . . ?
B6 B5 B1 61.0(3) . . ?
B10 B5 H5A 121.2 . . ?
B11 B5 H5A 121.3 . . ?
B11 B5 B4 108.3(4) . . ?
B11 B5 B10 60.2(3) . . ?
B11 B5 B1 109.2(4) . . ?
B1 B5 H5A 121.1 . . ?
B1 B5 B10 108.8(4) . . ?
N2 C13 C14 122.2(5) . . ?
N2 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C7 C6 C3 177.2(7) . . ?
B6 B2 H2A 122.3 . . ?
B7 B2 H2A 121.2 . . ?
B7 B2 B6 60.6(3) . . ?
B7 B2 B1 108.5(4) . . ?
B1 B2 H2A 121.8 . . ?
B1 B2 B6 59.3(3) . . ?
B8 B2 H2A 121.6 . . ?
B8 B2 B6 107.7(4) . . ?
B8 B2 B7 59.8(3) . . ?
B8 B2 B1 108.2(4) . . ?
B8 B2 B3 60.4(3) . . ?
B3 B2 H2A 122.0 . . ?
B3 B2 B6 106.9(4) . . ?
B3 B2 B7 108.2(4) . . ?
B3 B2 B1 59.7(3) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C9 C8 C7 176.8(7) . . ?
B5 B4 H4A 121.7 . . ?
B5 B4 B10 60.1(3) . . ?
B10 B4 H4A 121.3 . . ?
B9 B4 B5 108.1(4) . . ?
B9 B4 H4A 121.4 . . ?
B9 B4 B10 60.1(4) . . ?
B9 B4 B1 109.1(4) . . ?
B1 B4 B5 60.2(3) . . ?
B1 B4 H4A 120.9 . . ?
B1 B4 B10 109.0(4) . . ?
B3 B4 B5 108.5(4) . . ?
B3 B4 H4A 121.1 . . ?
B3 B4 B10 108.8(4) . . ?
B3 B4 B9 60.4(4) . . ?
B3 B4 B1 60.7(4) . . ?
N3 C40 C39 122.4(5) . . ?
N3 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
N3 C41 C42 123.3(5) . . ?
N3 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
B5 B6 B2 107.5(4) . . ?
B5 B6 H6 121.5 . . ?
B5 B6 B7 108.1(4) . . ?
B5 B6 B11 60.4(3) . . ?
B5 B6 B1 60.3(3) . . ?
B2 B6 H6 122.7 . . ?
B2 B6 B7 59.0(3) . . ?
B7 B6 H6 122.1 . . ?
B11 B6 B2 107.1(4) . . ?
B11 B6 H6 121.6 . . ?
B11 B6 B7 60.1(3) . . ?
B11 B6 B1 108.5(4) . . ?
B1 B6 B2 59.6(3) . . ?
B1 B6 H6 121.6 . . ?
B1 B6 B7 107.4(4) . . ?
B10 B12 H12A 121.8 . . ?
B10 B12 B7 108.3(4) . . ?
B7 B12 H12A 121.4 . . ?
B11 B12 H12A 122.0 . . ?
B11 B12 B10 59.7(3) . . ?
B11 B12 B7 60.5(3) . . ?
B9 B12 H12A 122.2 . . ?
B9 B12 B10 59.6(3) . . ?
B9 B12 B7 107.9(4) . . ?
B9 B12 B11 107.2(4) . . ?
B8 B12 H12A 121.7 . . ?
B8 B12 B10 107.9(4) . . ?
B8 B12 B7 59.9(3) . . ?
B8 B12 B11 107.9(4) . . ?
B8 B12 B9 60.0(3) . . ?
B5 B10 B4 59.6(3) . . ?
B5 B10 B12 107.5(4) . . ?
B5 B10 H10 122.3 . . ?
B5 B10 B11 59.6(3) . . ?
B4 B10 B12 107.5(4) . . ?
B4 B10 H10 122.3 . . ?
B12 B10 H10 121.8 . . ?
B11 B10 B4 107.3(4) . . ?
B11 B10 B12 60.1(3) . . ?
B11 B10 H10 121.8 . . ?
B9 B10 B5 107.2(4) . . ?
B9 B10 B4 59.5(4) . . ?
B9 B10 B12 60.2(3) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B11 108.0(4) . . ?
B2 B7 B6 60.4(3) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B11 107.1(4) . . ?
B6 B7 H7 122.3 . . ?
B12 B7 B2 107.4(4) . . ?
B12 B7 B6 106.7(4) . . ?
B12 B7 H7 122.3 . . ?
B12 B7 B11 59.7(3) . . ?
B11 B7 B6 58.7(3) . . ?
B11 B7 H7 122.6 . . ?
B8 B7 B2 59.8(3) . . ?
B8 B7 B6 107.6(4) . . ?
B8 B7 B12 59.7(3) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B11 107.1(4) . . ?
B5 B11 B6 59.0(3) . . ?
B5 B11 B12 108.0(4) . . ?
B5 B11 B10 60.2(3) . . ?
B5 B11 B7 107.9(4) . . ?
B5 B11 H11A 122.2 . . ?
B6 B11 B12 108.8(4) . . ?
B6 B11 B10 108.0(4) . . ?
B6 B11 B7 61.2(3) . . ?
B6 B11 H11A 121.4 . . ?
B12 B11 B7 59.8(3) . . ?
B12 B11 H11A 121.5 . . ?
B10 B11 B12 60.2(3) . . ?
B10 B11 B7 108.2(4) . . ?
B10 B11 H11A 121.6 . . ?
B7 B11 H11A 121.4 . . ?
B4 B9 B12 108.3(4) . . ?
B4 B9 B10 60.5(3) . . ?
B4 B9 H9 121.8 . . ?
B4 B9 B8 108.0(4) . . ?
B4 B9 B3 59.4(4) . . ?
B12 B9 H9 121.5 . . ?
B10 B9 B12 60.3(4) . . ?
B10 B9 H9 121.4 . . ?
B10 B9 B8 108.2(4) . . ?
B8 B9 B12 59.7(3) . . ?
B8 B9 H9 121.7 . . ?
B3 B9 B12 108.4(4) . . ?
B3 B9 B10 108.3(4) . . ?
B3 B9 H9 121.5 . . ?
B3 B9 B8 60.7(3) . . ?
C34 C35 C36 176.0(7) . . ?
C35 C34 C31 179.0(7) . . ?
B5 B1 B2 107.3(4) . . ?
B5 B1 B6 58.7(3) . . ?
B5 B1 H1A 122.6 . . ?
B5 B1 B3 107.2(4) . . ?
B2 B1 H1A 121.7 . . ?
B4 B1 B5 60.0(3) . . ?
B4 B1 B2 107.2(4) . . ?
B4 B1 B6 107.2(4) . . ?
B4 B1 H1A 122.4 . . ?
B4 B1 B3 59.2(3) . . ?
B6 B1 B2 61.0(3) . . ?
B6 B1 H1A 121.6 . . ?
B3 B1 B2 60.0(3) . . ?
B3 B1 B6 108.5(4) . . ?
B3 B1 H1A 121.9 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
N4 C33 C32 121.8(5) . . ?
N4 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
B2 B8 B7 60.4(3) . . ?
B2 B8 B9 107.5(4) . . ?
B2 B8 H8 121.7 . . ?
B2 B8 B3 59.9(3) . . ?
B12 B8 B2 108.4(4) . . ?
B12 B8 B7 60.4(3) . . ?
B12 B8 B9 60.3(4) . . ?
B12 B8 H8 121.4 . . ?
B12 B8 B3 107.8(4) . . ?
B7 B8 B9 108.5(4) . . ?
B7 B8 H8 121.2 . . ?
B7 B8 B3 108.2(4) . . ?
B9 B8 H8 121.9 . . ?
B9 B8 B3 59.3(4) . . ?
B3 B8 H8 122.1 . . ?
B2 B3 B8 59.7(3) . . ?
B2 B3 H3 121.7 . . ?
B4 B3 B2 108.2(4) . . ?
B4 B3 B9 60.2(4) . . ?
B4 B3 B1 60.1(3) . . ?
B4 B3 B8 108.0(4) . . ?
B4 B3 H3 121.6 . . ?
B9 B3 B2 108.0(4) . . ?
B9 B3 B1 108.5(4) . . ?
B9 B3 B8 60.0(3) . . ?
B9 B3 H3 121.5 . . ?
B1 B3 B2 60.4(3) . . ?
B1 B3 B8 108.2(4) . . ?
B1 B3 H3 121.4 . . ?
B8 B3 H3 121.8 . . ?
C28 C24 C23 123.0(8) . . ?
C28 C24 C25 116.1(8) . . ?
C25 C24 C23 120.9(8) . . ?
C22 C23 C24 177.7(9) . . ?
C16 C17 C20 120.9(8) . . ?
C18 C17 C20 122.3(8) . . ?
C18 C17 C16 116.8(9) . . ?
C24 C28 H28 120.3 . . ?
C27 C28 C24 119.5(8) . . ?
C27 C28 H28 120.3 . . ?
C21 C20 C17 178.8(10) . . ?
C27 N6 C26 117.6(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.1(8) . . ?
C15 C16 H16 120.5 . . ?
C20 C21 C22 178.1(9) . . ?
C23 C22 C21 176.3(9) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(9) . . ?
C19 C18 H18 120.7 . . ?
C15 N5 C19 116.4(10) . . ?
C28 C27 H27 117.8 . . ?
N6 C27 C28 124.5(9) . . ?
N6 C27 H27 117.8 . . ?
C18 C19 H19 117.7 . . ?
N5 C19 C18 124.6(9) . . ?
N5 C19 H19 117.7 . . ?
C16 C15 H15 117.9 . . ?
N5 C15 C16 124.3(10) . . ?
N5 C15 H15 117.9 . . ?
N6 C26 H26 118.7 . . ?
N6 C26 C25 122.7(9) . . ?
C25 C26 H26 118.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(9) . . ?
C26 C25 H25 120.2 . . ?

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
Cu1 N1 C5 C4 174.3(4) . . . . ?
Cu1 N1 C1 C2 -176.0(4) . . . . ?
Cu1 N4 C29 C30 -177.4(4) 1_655 . . . ?
Cu1 N4 C33 C32 178.1(4) 1_655 . . . ?
Cu1 N3 C40 C39 175.9(4) . . . . ?
Cu1 N3 C41 C42 -176.2(4) . . . . ?
Cu1 N2 C12 C11 -177.4(4) 4_575 . . . ?
Cu1 N2 C13 C14 174.6(4) 4_575 . . . ?
N1 C5 C4 C3 0.7(8) . . . . ?
N1 C1 C2 C3 2.2(9) . . . . ?
N4 C29 C30 C31 -2.3(8) . . . . ?
N2 C12 C11 C10 1.2(8) . . . . ?
C31 C32 C33 N4 0.9(8) . . . . ?
C10 C14 C13 N2 4.5(8) . . . . ?
C39 C38 C42 C41 -1.3(8) . . . . ?
C29 N4 C33 C32 -1.0(7) . . . . ?
C38 C39 C40 N3 -0.7(8) . . . . ?
C38 C42 C41 N3 1.1(8) . . . . ?
C37 C38 C42 C41 -177.8(5) . . . . ?
C30 C31 C32 C33 -1.5(8) . . . . ?
C14 C10 C11 C12 0.0(8) . . . . ?
C12 N2 C13 C14 -3.2(7) . . . . ?
C5 N1 C1 C2 -1.7(8) . . . . ?
C1 N1 C5 C4 0.2(7) . . . . ?
C11 C10 C14 C13 -2.7(8) . . . . ?
C4 C3 C2 C1 -1.2(8) . . . . ?
C9 C10 C14 C13 177.1(5) . . . . ?
C9 C10 C11 C12 -179.8(5) . . . . ?
B5 B4 B10 B12 -100.4(4) . . . . ?
B5 B4 B10 B11 -37.1(3) . . . . ?
B5 B4 B10 B9 -138.1(4) . . . . ?
B5 B4 B9 B12 -0.4(6) . . . . ?
B5 B4 B9 B10 37.5(4) . . . . ?
B5 B4 B9 B8 -63.6(6) . . . . ?
B5 B4 B9 B3 -101.5(5) . . . . ?
B5 B4 B1 B2 100.4(4) . . . . ?
B5 B4 B1 B6 36.2(4) . . . . ?
B5 B4 B1 B3 137.9(4) . . . . ?
B5 B4 B3 B2 0.0(6) . . . . ?
B5 B4 B3 B9 100.8(5) . . . . ?
B5 B4 B3 B1 -37.9(4) . . . . ?
B5 B4 B3 B8 63.2(6) . . . . ?
B5 B6 B7 B2 99.9(4) . . . . ?
B5 B6 B7 B12 -1.0(5) . . . . ?
B5 B6 B7 B11 -38.0(4) . . . . ?
B5 B6 B7 B8 61.7(5) . . . . ?
B5 B6 B11 B12 100.2(4) . . . . ?
B5 B6 B11 B10 36.4(3) . . . . ?
B5 B6 B11 B7 137.7(4) . . . . ?
B5 B6 B1 B2 -137.2(4) . . . . ?
B5 B6 B1 B4 -36.7(4) . . . . ?
B5 B6 B1 B3 -99.3(4) . . . . ?
B5 B10 B11 B6 -35.8(3) . . . . ?
B5 B10 B11 B12 -137.6(4) . . . . ?
B5 B10 B11 B7 -100.6(4) . . . . ?
B5 B10 B9 B4 -37.1(4) . . . . ?
B5 B10 B9 B12 100.7(4) . . . . ?
B5 B10 B9 B8 63.7(6) . . . . ?
B5 B10 B9 B3 -0.5(6) . . . . ?
B5 B1 B3 B2 -100.4(4) . . . . ?
B5 B1 B3 B4 37.4(4) . . . . ?
B5 B1 B3 B9 0.3(5) . . . . ?
B5 B1 B3 B8 -63.3(5) . . . . ?
C13 N2 C12 C11 0.4(7) . . . . ?
C6 C3 C4 C5 178.4(5) . . . . ?
C6 C3 C2 C1 -179.8(5) . . . . ?
B2 B6 B7 B12 -100.9(4) . . . . ?
B2 B6 B7 B11 -137.9(4) . . . . ?
B2 B6 B7 B8 -38.2(3) . . . . ?
B2 B6 B11 B5 -100.7(4) . . . . ?
B2 B6 B11 B12 -0.6(5) . . . . ?
B2 B6 B11 B10 -64.4(5) . . . . ?
B2 B6 B11 B7 37.0(4) . . . . ?
B2 B6 B1 B5 137.2(4) . . . . ?
B2 B6 B1 B4 100.5(4) . . . . ?
B2 B6 B1 B3 38.0(4) . . . . ?
B2 B7 B11 B5 -0.3(5) . . . . ?
B2 B7 B11 B6 -37.6(4) . . . . ?
B2 B7 B11 B12 100.5(4) . . . . ?
B2 B7 B11 B10 63.4(5) . . . . ?
B2 B7 B8 B12 -137.8(4) . . . . ?
B2 B7 B8 B9 -100.1(4) . . . . ?
B2 B7 B8 B3 -37.3(4) . . . . ?
B2 B1 B3 B4 137.8(4) . . . . ?
B2 B1 B3 B9 100.7(4) . . . . ?
B2 B1 B3 B8 37.1(4) . . . . ?
B2 B8 B3 B4 -101.0(4) . . . . ?
B2 B8 B3 B9 -138.6(4) . . . . ?
B2 B8 B3 B1 -37.4(4) . . . . ?
C32 C31 C30 C29 2.2(8) . . . . ?
B4 B5 B6 B2 -0.8(5) . . . . ?
B4 B5 B6 B7 -63.0(5) . . . . ?
B4 B5 B6 B11 -100.9(4) . . . . ?
B4 B5 B6 B1 37.1(4) . . . . ?
B4 B5 B10 B12 100.4(5) . . . . ?
B4 B5 B10 B11 138.1(4) . . . . ?
B4 B5 B10 B9 37.0(4) . . . . ?
B4 B5 B11 B6 101.8(4) . . . . ?
B4 B5 B11 B12 0.3(5) . . . . ?
B4 B5 B11 B10 -37.6(4) . . . . ?
B4 B5 B11 B7 63.6(5) . . . . ?
B4 B5 B1 B2 -100.2(4) . . . . ?
B4 B5 B1 B6 -138.7(4) . . . . ?
B4 B5 B1 B3 -37.1(4) . . . . ?
B4 B10 B11 B5 37.1(3) . . . . ?
B4 B10 B11 B6 1.2(5) . . . . ?
B4 B10 B11 B12 -100.6(4) . . . . ?
B4 B10 B11 B7 -63.5(5) . . . . ?
B4 B10 B9 B12 137.7(4) . . . . ?
B4 B10 B9 B8 100.8(5) . . . . ?
B4 B10 B9 B3 36.5(4) . . . . ?
B4 B9 B8 B2 -0.5(6) . . . . ?
B4 B9 B8 B12 101.2(5) . . . . ?
B4 B9 B8 B7 63.4(5) . . . . ?
B4 B9 B8 B3 -37.3(4) . . . . ?
B4 B9 B3 B2 101.1(4) . . . . ?
B4 B9 B3 B1 37.1(4) . . . . ?
B4 B9 B3 B8 138.0(4) . . . . ?
B4 B1 B3 B2 -137.8(4) . . . . ?
B4 B1 B3 B9 -37.2(4) . . . . ?
B4 B1 B3 B8 -100.8(5) . . . . ?
C40 N3 C41 C42 -0.6(7) . . . . ?
C40 C39 C38 C37 177.8(5) . . . . ?
C40 C39 C38 C42 1.1(8) . . . . ?
C41 N3 C40 C39 0.4(7) . . . . ?
B6 B5 B4 B10 102.0(4) . . . . ?
B6 B5 B4 B9 64.5(5) . . . . ?
B6 B5 B4 B1 -37.6(4) . . . . ?
B6 B5 B4 B3 0.5(6) . . . . ?
B6 B5 B10 B4 -101.2(4) . . . . ?
B6 B5 B10 B12 -0.9(6) . . . . ?
B6 B5 B10 B11 36.9(4) . . . . ?
B6 B5 B10 B9 -64.2(5) . . . . ?
B6 B5 B11 B12 -101.5(4) . . . . ?
B6 B5 B11 B10 -139.5(4) . . . . ?
B6 B5 B11 B7 -38.3(4) . . . . ?
B6 B5 B1 B2 38.5(4) . . . . ?
B6 B5 B1 B4 138.7(4) . . . . ?
B6 B5 B1 B3 101.6(4) . . . . ?
B6 B2 B7 B12 99.7(4) . . . . ?
B6 B2 B7 B11 36.8(4) . . . . ?
B6 B2 B7 B8 137.1(4) . . . . ?
B6 B2 B1 B5 -37.4(3) . . . . ?
B6 B2 B1 B4 -100.5(4) . . . . ?
B6 B2 B1 B3 -137.6(4) . . . . ?
B6 B2 B8 B12 -0.6(5) . . . . ?
B6 B2 B8 B7 -38.5(4) . . . . ?
B6 B2 B8 B9 63.1(5) . . . . ?
B6 B2 B8 B3 99.7(4) . . . . ?
B6 B2 B3 B4 -0.5(6) . . . . ?
B6 B2 B3 B9 -64.1(5) . . . . ?
B6 B2 B3 B1 37.3(4) . . . . ?
B6 B2 B3 B8 -101.2(4) . . . . ?
B6 B7 B11 B5 37.3(3) . . . . ?
B6 B7 B11 B12 138.1(4) . . . . ?
B6 B7 B11 B10 101.0(4) . . . . ?
B6 B7 B8 B2 38.4(4) . . . . ?
B6 B7 B8 B12 -99.4(4) . . . . ?
B6 B7 B8 B9 -61.7(5) . . . . ?
B6 B7 B8 B3 1.1(5) . . . . ?
B6 B1 B3 B2 -38.5(4) . . . . ?
B6 B1 B3 B4 99.4(4) . . . . ?
B6 B1 B3 B9 62.2(5) . . . . ?
B6 B1 B3 B8 -1.4(6) . . . . ?
B12 B10 B11 B5 137.6(4) . . . . ?
B12 B10 B11 B6 101.8(4) . . . . ?
B12 B10 B11 B7 37.0(4) . . . . ?
B12 B10 B9 B4 -137.7(4) . . . . ?
B12 B10 B9 B8 -37.0(4) . . . . ?
B12 B10 B9 B3 -101.2(4) . . . . ?
B12 B7 B11 B5 -100.9(4) . . . . ?
B12 B7 B11 B6 -138.1(4) . . . . ?
B12 B7 B11 B10 -37.2(4) . . . . ?
B12 B7 B8 B2 137.8(4) . . . . ?
B12 B7 B8 B9 37.7(4) . . . . ?
B12 B7 B8 B3 100.5(4) . . . . ?
B12 B9 B8 B2 -101.6(4) . . . . ?
B12 B9 B8 B7 -37.8(4) . . . . ?
B12 B9 B8 B3 -138.5(4) . . . . ?
B12 B9 B3 B2 0.2(5) . . . . ?
B12 B9 B3 B4 -100.8(4) . . . . ?
B12 B9 B3 B1 -63.7(5) . . . . ?
B12 B9 B3 B8 37.1(4) . . . . ?
B12 B8 B3 B2 101.4(4) . . . . ?
B12 B8 B3 B4 0.5(5) . . . . ?
B12 B8 B3 B9 -37.2(4) . . . . ?
B12 B8 B3 B1 64.0(5) . . . . ?
B10 B5 B4 B9 -37.5(4) . . . . ?
B10 B5 B4 B1 -139.6(4) . . . . ?
B10 B5 B4 B3 -101.5(5) . . . . ?
B10 B5 B6 B2 63.4(5) . . . . ?
B10 B5 B6 B7 1.2(5) . . . . ?
B10 B5 B6 B11 -36.7(4) . . . . ?
B10 B5 B6 B1 101.3(4) . . . . ?
B10 B5 B11 B6 139.5(4) . . . . ?
B10 B5 B11 B12 37.9(4) . . . . ?
B10 B5 B11 B7 101.2(4) . . . . ?
B10 B5 B1 B2 -63.7(5) . . . . ?
B10 B5 B1 B4 36.5(4) . . . . ?
B10 B5 B1 B6 -102.2(4) . . . . ?
B10 B5 B1 B3 -0.6(5) . . . . ?
B10 B4 B9 B12 -38.0(4) . . . . ?
B10 B4 B9 B8 -101.1(5) . . . . ?
B10 B4 B9 B3 -139.0(4) . . . . ?
B10 B4 B1 B5 -36.5(4) . . . . ?
B10 B4 B1 B2 63.9(5) . . . . ?
B10 B4 B1 B6 -0.3(5) . . . . ?
B10 B4 B1 B3 101.4(4) . . . . ?
B10 B4 B3 B2 -63.8(5) . . . . ?
B10 B4 B3 B9 36.9(4) . . . . ?
B10 B4 B3 B1 -101.7(4) . . . . ?
B10 B4 B3 B8 -0.7(6) . . . . ?
B10 B12 B7 B2 -63.0(5) . . . . ?
B10 B12 B7 B6 0.5(5) . . . . ?
B10 B12 B7 B11 37.0(4) . . . . ?
B10 B12 B7 B8 -100.5(4) . . . . ?
B10 B12 B11 B5 -37.9(4) . . . . ?
B10 B12 B11 B6 -100.4(4) . . . . ?
B10 B12 B11 B7 -138.6(4) . . . . ?
B10 B12 B9 B4 38.1(4) . . . . ?
B10 B12 B9 B8 138.6(4) . . . . ?
B10 B12 B9 B3 101.0(4) . . . . ?
B10 B12 B8 B2 63.3(5) . . . . ?
B10 B12 B8 B7 101.2(4) . . . . ?
B10 B12 B8 B9 -36.8(4) . . . . ?
B10 B12 B8 B3 -0.1(5) . . . . ?
B10 B9 B8 B2 -64.4(5) . . . . ?
B10 B9 B8 B12 37.2(4) . . . . ?
B10 B9 B8 B7 -0.6(6) . . . . ?
B10 B9 B8 B3 -101.3(5) . . . . ?
B10 B9 B3 B2 64.1(5) . . . . ?
B10 B9 B3 B4 -37.0(4) . . . . ?
B10 B9 B3 B1 0.2(6) . . . . ?
B10 B9 B3 B8 101.0(4) . . . . ?
B7 B2 B6 B5 -101.0(4) . . . . ?
B7 B2 B6 B11 -37.5(4) . . . . ?
B7 B2 B6 B1 -139.2(4) . . . . ?
B7 B2 B1 B5 -0.5(5) . . . . ?
B7 B2 B1 B4 -63.6(5) . . . . ?
B7 B2 B1 B6 36.9(4) . . . . ?
B7 B2 B1 B3 -100.7(4) . . . . ?
B7 B2 B8 B12 38.0(4) . . . . ?
B7 B2 B8 B9 101.7(4) . . . . ?
B7 B2 B8 B3 138.3(4) . . . . ?
B7 B2 B3 B4 63.4(5) . . . . ?
B7 B2 B3 B9 -0.2(5) . . . . ?
B7 B2 B3 B1 101.2(4) . . . . ?
B7 B2 B3 B8 -37.3(3) . . . . ?
B7 B6 B11 B5 -137.7(4) . . . . ?
B7 B6 B11 B12 -37.6(4) . . . . ?
B7 B6 B11 B10 -101.3(4) . . . . ?
B7 B6 B1 B5 101.3(4) . . . . ?
B7 B6 B1 B2 -35.9(4) . . . . ?
B7 B6 B1 B4 64.6(5) . . . . ?
B7 B6 B1 B3 2.1(5) . . . . ?
B7 B12 B10 B5 0.2(6) . . . . ?
B7 B12 B10 B4 63.0(5) . . . . ?
B7 B12 B10 B11 -37.3(4) . . . . ?
B7 B12 B10 B9 100.4(4) . . . . ?
B7 B12 B11 B5 100.6(4) . . . . ?
B7 B12 B11 B6 38.2(4) . . . . ?
B7 B12 B11 B10 138.6(4) . . . . ?
B7 B12 B9 B4 -63.1(5) . . . . ?
B7 B12 B9 B10 -101.2(4) . . . . ?
B7 B12 B9 B8 37.4(3) . . . . ?
B7 B12 B9 B3 -0.1(5) . . . . ?
B7 B12 B8 B2 -38.0(4) . . . . ?
B7 B12 B8 B9 -138.1(4) . . . . ?
B7 B12 B8 B3 -101.3(4) . . . . ?
B7 B8 B3 B2 37.5(4) . . . . ?
B7 B8 B3 B4 -63.4(5) . . . . ?
B7 B8 B3 B9 -101.1(4) . . . . ?
B7 B8 B3 B1 0.2(5) . . . . ?
B11 B5 B4 B10 37.6(4) . . . . ?
B11 B5 B4 B9 0.1(6) . . . . ?
B11 B5 B4 B1 -102.0(4) . . . . ?
B11 B5 B4 B3 -63.9(6) . . . . ?
B11 B5 B6 B2 100.1(4) . . . . ?
B11 B5 B6 B7 37.9(3) . . . . ?
B11 B5 B6 B1 138.0(4) . . . . ?
B11 B5 B10 B4 -138.1(4) . . . . ?
B11 B5 B10 B12 -37.8(4) . . . . ?
B11 B5 B10 B9 -101.1(4) . . . . ?
B11 B5 B1 B2 0.3(5) . . . . ?
B11 B5 B1 B4 100.5(4) . . . . ?
B11 B5 B1 B6 -38.1(4) . . . . ?
B11 B5 B1 B3 63.4(5) . . . . ?
B11 B6 B7 B2 137.9(4) . . . . ?
B11 B6 B7 B12 37.0(4) . . . . ?
B11 B6 B7 B8 99.7(4) . . . . ?
B11 B6 B1 B5 37.8(3) . . . . ?
B11 B6 B1 B2 -99.4(4) . . . . ?
B11 B6 B1 B4 1.1(5) . . . . ?
B11 B6 B1 B3 -61.5(5) . . . . ?
B11 B12 B10 B5 37.5(4) . . . . ?
B11 B12 B10 B4 100.3(4) . . . . ?
B11 B12 B10 B9 137.7(4) . . . . ?
B11 B12 B7 B2 -100.0(4) . . . . ?
B11 B12 B7 B6 -36.5(4) . . . . ?
B11 B12 B7 B8 -137.5(4) . . . . ?
B11 B12 B9 B4 0.6(6) . . . . ?
B11 B12 B9 B10 -37.4(4) . . . . ?
B11 B12 B9 B8 101.1(4) . . . . ?
B11 B12 B9 B3 63.6(5) . . . . ?
B11 B12 B8 B2 0.2(5) . . . . ?
B11 B12 B8 B7 38.2(4) . . . . ?
B11 B12 B8 B9 -99.9(4) . . . . ?
B11 B12 B8 B3 -63.1(5) . . . . ?
B11 B10 B9 B4 -99.9(4) . . . . ?
B11 B10 B9 B12 37.8(4) . . . . ?
B11 B10 B9 B8 0.9(6) . . . . ?
B11 B10 B9 B3 -63.4(5) . . . . ?
B11 B7 B8 B2 100.2(4) . . . . ?
B11 B7 B8 B12 -37.6(4) . . . . ?
B11 B7 B8 B9 0.1(5) . . . . ?
B11 B7 B8 B3 62.9(5) . . . . ?
B9 B4 B10 B5 138.1(4) . . . . ?
B9 B4 B10 B12 37.7(4) . . . . ?
B9 B4 B10 B11 101.0(4) . . . . ?
B9 B4 B1 B5 -100.4(5) . . . . ?
B9 B4 B1 B2 0.0(6) . . . . ?
B9 B4 B1 B6 -64.2(5) . . . . ?
B9 B4 B1 B3 37.4(4) . . . . ?
B9 B4 B3 B2 -100.8(4) . . . . ?
B9 B4 B3 B1 -138.7(4) . . . . ?
B9 B4 B3 B8 -37.6(4) . . . . ?
B9 B12 B10 B5 -100.2(5) . . . . ?
B9 B12 B10 B4 -37.4(4) . . . . ?
B9 B12 B10 B11 -137.7(4) . . . . ?
B9 B12 B7 B2 0.0(5) . . . . ?
B9 B12 B7 B6 63.5(5) . . . . ?
B9 B12 B7 B11 100.0(4) . . . . ?
B9 B12 B7 B8 -37.5(3) . . . . ?
B9 B12 B11 B5 -0.6(5) . . . . ?
B9 B12 B11 B6 -63.1(5) . . . . ?
B9 B12 B11 B10 37.4(4) . . . . ?
B9 B12 B11 B7 -101.2(4) . . . . ?
B9 B12 B8 B2 100.1(4) . . . . ?
B9 B12 B8 B7 138.1(4) . . . . ?
B9 B12 B8 B3 36.8(4) . . . . ?
B9 B10 B11 B5 99.8(5) . . . . ?
B9 B10 B11 B6 64.0(5) . . . . ?
B9 B10 B11 B12 -37.8(4) . . . . ?
B9 B10 B11 B7 -0.8(6) . . . . ?
B9 B8 B3 B2 138.6(4) . . . . ?
B9 B8 B3 B4 37.7(4) . . . . ?
B9 B8 B3 B1 101.2(5) . . . . ?
C34 C31 C30 C29 -179.1(5) . . . . ?
C34 C31 C32 C33 179.8(5) . . . . ?
B1 B5 B4 B10 139.6(4) . . . . ?
B1 B5 B4 B9 102.1(5) . . . . ?
B1 B5 B4 B3 38.1(4) . . . . ?
B1 B5 B6 B2 -37.9(4) . . . . ?
B1 B5 B6 B7 -100.2(4) . . . . ?
B1 B5 B6 B11 -138.0(4) . . . . ?
B1 B5 B10 B4 -36.3(4) . . . . ?
B1 B5 B10 B12 64.1(5) . . . . ?
B1 B5 B10 B11 101.8(4) . . . . ?
B1 B5 B10 B9 0.7(5) . . . . ?
B1 B5 B11 B6 38.3(4) . . . . ?
B1 B5 B11 B12 -63.3(5) . . . . ?
B1 B5 B11 B10 -101.2(4) . . . . ?
B1 B5 B11 B7 0.0(5) . . . . ?
B1 B2 B6 B5 38.2(4) . . . . ?
B1 B2 B6 B7 139.2(4) . . . . ?
B1 B2 B6 B11 101.8(4) . . . . ?
B1 B2 B7 B6 -36.3(4) . . . . ?
B1 B2 B7 B12 63.4(5) . . . . ?
B1 B2 B7 B11 0.5(5) . . . . ?
B1 B2 B7 B8 100.8(4) . . . . ?
B1 B2 B8 B12 -63.2(5) . . . . ?
B1 B2 B8 B7 -101.2(4) . . . . ?
B1 B2 B8 B9 0.5(5) . . . . ?
B1 B2 B8 B3 37.1(4) . . . . ?
B1 B2 B3 B4 -37.8(4) . . . . ?
B1 B2 B3 B9 -101.4(4) . . . . ?
B1 B2 B3 B8 -138.5(4) . . . . ?
B1 B4 B10 B5 36.5(4) . . . . ?
B1 B4 B10 B12 -63.9(5) . . . . ?
B1 B4 B10 B11 -0.6(5) . . . . ?
B1 B4 B10 B9 -101.6(4) . . . . ?
B1 B4 B9 B12 63.5(6) . . . . ?
B1 B4 B9 B10 101.4(4) . . . . ?
B1 B4 B9 B8 0.3(6) . . . . ?
B1 B4 B9 B3 -37.6(4) . . . . ?
B1 B4 B3 B2 37.9(4) . . . . ?
B1 B4 B3 B9 138.7(4) . . . . ?
B1 B4 B3 B8 101.1(4) . . . . ?
B1 B6 B7 B2 36.2(4) . . . . ?
B1 B6 B7 B12 -64.7(5) . . . . ?
B1 B6 B7 B11 -101.7(4) . . . . ?
B1 B6 B7 B8 -2.0(5) . . . . ?
B1 B6 B11 B5 -37.8(4) . . . . ?
B1 B6 B11 B12 62.4(5) . . . . ?
B1 B6 B11 B10 -1.4(5) . . . . ?
B1 B6 B11 B7 99.9(4) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C33 N4 C29 C30 1.7(7) . . . . ?
B8 B2 B6 B5 -62.8(5) . . . . ?
B8 B2 B6 B7 38.2(4) . . . . ?
B8 B2 B6 B11 0.7(5) . . . . ?
B8 B2 B6 B1 -101.1(4) . . . . ?
B8 B2 B7 B6 -137.1(4) . . . . ?
B8 B2 B7 B12 -37.4(3) . . . . ?
B8 B2 B7 B11 -100.2(4) . . . . ?
B8 B2 B1 B5 62.8(5) . . . . ?
B8 B2 B1 B4 -0.3(5) . . . . ?
B8 B2 B1 B6 100.2(4) . . . . ?
B8 B2 B1 B3 -37.4(4) . . . . ?
B8 B2 B3 B4 100.7(5) . . . . ?
B8 B2 B3 B9 37.0(4) . . . . ?
B8 B2 B3 B1 138.5(4) . . . . ?
B8 B12 B10 B5 -63.1(5) . . . . ?
B8 B12 B10 B4 -0.4(5) . . . . ?
B8 B12 B10 B11 -100.7(4) . . . . ?
B8 B12 B10 B9 37.0(4) . . . . ?
B8 B12 B7 B2 37.5(3) . . . . ?
B8 B12 B7 B6 101.0(4) . . . . ?
B8 B12 B7 B11 137.5(4) . . . . ?
B8 B12 B11 B5 62.7(5) . . . . ?
B8 B12 B11 B6 0.2(5) . . . . ?
B8 B12 B11 B10 100.7(5) . . . . ?
B8 B12 B11 B7 -37.9(4) . . . . ?
B8 B12 B9 B4 -100.5(5) . . . . ?
B8 B12 B9 B10 -138.6(4) . . . . ?
B8 B12 B9 B3 -37.5(4) . . . . ?
B8 B7 B11 B5 -63.2(5) . . . . ?
B8 B7 B11 B6 -100.5(4) . . . . ?
B8 B7 B11 B12 37.6(4) . . . . ?
B8 B7 B11 B10 0.4(5) . . . . ?
B8 B9 B3 B2 -36.9(4) . . . . ?
B8 B9 B3 B4 -138.0(4) . . . . ?
B8 B9 B3 B1 -100.8(4) . . . . ?
B3 B2 B6 B5 0.8(5) . . . . ?
B3 B2 B6 B7 101.8(4) . . . . ?
B3 B2 B6 B11 64.3(5) . . . . ?
B3 B2 B6 B1 -37.4(4) . . . . ?
B3 B2 B7 B6 -99.5(4) . . . . ?
B3 B2 B7 B12 0.2(5) . . . . ?
B3 B2 B7 B11 -62.7(5) . . . . ?
B3 B2 B7 B8 37.5(3) . . . . ?
B3 B2 B1 B5 100.2(4) . . . . ?
B3 B2 B1 B4 37.1(4) . . . . ?
B3 B2 B1 B6 137.6(4) . . . . ?
B3 B2 B8 B12 -100.3(4) . . . . ?
B3 B2 B8 B7 -138.3(4) . . . . ?
B3 B2 B8 B9 -36.6(4) . . . . ?
B3 B4 B10 B5 101.0(5) . . . . ?
B3 B4 B10 B12 0.6(6) . . . . ?
B3 B4 B10 B11 64.0(5) . . . . ?
B3 B4 B10 B9 -37.1(4) . . . . ?
B3 B4 B9 B12 101.0(4) . . . . ?
B3 B4 B9 B10 139.0(4) . . . . ?
B3 B4 B9 B8 37.9(4) . . . . ?
B3 B4 B1 B5 -137.9(4) . . . . ?
B3 B4 B1 B2 -37.5(4) . . . . ?
B3 B4 B1 B6 -101.7(4) . . . . ?
B3 B9 B8 B2 36.8(4) . . . . ?
B3 B9 B8 B12 138.5(4) . . . . ?
B3 B9 B8 B7 100.7(4) . . . . ?
C24 C28 C27 N6 0.4(17) . . . . ?
C23 C24 C28 C27 -178.5(9) . . . . ?
C23 C24 C25 C26 177.9(11) . . . . ?
C17 C16 C15 N5 4(2) . . . . ?
C17 C18 C19 N5 -0.6(17) . . . . ?
C28 C24 C25 C26 -2.8(17) . . . . ?
C20 C17 C16 C15 179.4(10) . . . . ?
C20 C17 C18 C19 179.1(9) . . . . ?
N6 C26 C25 C24 1(2) . . . . ?
C16 C17 C18 C19 -1.7(14) . . . . ?
C18 C17 C16 C15 0.2(16) . . . . ?
C27 N6 C26 C25 2.0(19) . . . . ?
C19 N5 C15 C16 -6(2) . . . . ?
C15 N5 C19 C18 4.5(18) . . . . ?
C26 N6 C27 C28 -2.6(17) . . . . ?
C25 C24 C28 C27 2.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
