# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2290301'
loop_
_audit_author_name
_audit_author_address
'Dario Duwe'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H65 B2 Cu2 F10 N5'
_chemical_formula_sum            'C63 H65 B2 Cu2 F10 N5'
_chemical_formula_weight         1230.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.432(4)
_cell_length_b                   14.578(7)
_cell_length_c                   17.780(5)
_cell_angle_alpha                93.226(16)
_cell_angle_beta                 107.118(10)
_cell_angle_gamma                94.524(14)
_cell_volume                     2813.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5247
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.97


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.1540
1.00 -1.00 0.00 0.0980
-1.00 1.00 -1.00 0.1350
1.00 -1.00 1.00 0.0910
0.00 1.00 1.00 0.0750
0.00 -1.00 0.00 0.0250
0.00 1.00 0.00 0.1190
1.00 1.00 0.00 0.1750
-1.00 -1.00 0.00 0.1380
0.00 -1.00 -1.00 0.0220
1.00 -1.00 -1.00 0.0970
-1.00 1.00 1.00 0.1780
2.00 2.00 -1.00 0.1890
-1.00 -2.00 0.00 0.1030
0.00 1.00 -2.00 0.1100
0.00 -1.00 2.00 0.0690
1.00 -2.00 -2.00 0.0460
-1.00 2.00 2.00 0.1350
1.00 1.00 -2.00 0.1740
-1.00 -1.00 2.00 0.1660

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            51126
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.202
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11078
_reflns_number_gt                6897
_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.
 
 _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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. All Hydrogen atoms except H2_1 were 
assigned to idealised positions. The coordinate of H2_1 was refined freely. 
One diethylphenyl moiety showed disorder. The atomic displacement parameters 
(ADPs) of overlapping atoms from different PARTs (C1, C2, C3, C4, C5, C6, C7,
C8, C9, C10 of RESIs 11/111) were restrained using similarity restraint (SIMU) 
and rigid body restraint (RIGU). The N5_7-C1_11 and The N5_7-C1_111 distances 
between the imidazole and the diethylphenyl moieties were restrained using
same distance restraint (SADI). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+4.3904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11078
_refine_ls_number_parameters     819
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.013
_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
B1_1 B 0.6918(4) 0.7586(3) 0.2192(3) 0.0206(10) Uani 1 1 d . . . . .
B2_1 B 0.6234(5) 0.7221(3) 0.2842(3) 0.0230(11) Uani 1 1 d . . . . .
H2_1 H 0.676(4) 0.722(3) 0.346(3) 0.034 Uiso 1 1 d . U . . .
Cu3_1 Cu 0.58060(5) 0.86206(4) 0.24786(3) 0.02547(15) Uani 1 1 d . . . . .
Cu4_1 Cu 0.73269(5) 0.61977(3) 0.25525(3) 0.02251(14) Uani 1 1 d . . . . .
C1_2 C 0.6263(4) 0.7748(3) 0.1279(2) 0.0221(9) Uani 1 1 d . . . . .
N2_2 N 0.5851(3) 0.8594(2) 0.1266(2) 0.0267(8) Uani 1 1 d . . . . .
C3_2 C 0.5258(4) 0.8902(3) 0.0564(3) 0.0324(11) Uani 1 1 d . . . . .
H3_2 H 0.497583 0.949818 0.056078 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.5047(4) 0.8390(3) -0.0143(3) 0.0321(11) Uani 1 1 d . . . . .
H4_2 H 0.463885 0.862965 -0.062623 0.038 Uiso 1 1 calc R U . . .
C5_2 C 0.5442(4) 0.7516(3) -0.0136(3) 0.0303(11) Uani 1 1 d . . . . .
H5_2 H 0.530393 0.714197 -0.061554 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.6048(4) 0.7195(3) 0.0587(2) 0.0253(10) Uani 1 1 d . . . . .
H6_2 H 0.631319 0.659263 0.060238 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.4852(4) 0.9678(3) 0.2579(3) 0.0306(11) Uani 1 1 d . . . . .
C2_3 C 0.3792(4) 0.9698(3) 0.2775(3) 0.0320(11) Uani 1 1 d . . . . .
C3_3 C 0.3117(4) 1.0441(3) 0.2750(3) 0.0320(11) Uani 1 1 d . . . . .
C4_3 C 0.3514(5) 1.1266(3) 0.2494(3) 0.0370(12) Uani 1 1 d . . . . .
C5_3 C 0.4565(5) 1.1299(3) 0.2279(3) 0.0330(11) Uani 1 1 d . . . . .
C6_3 C 0.5191(4) 1.0526(3) 0.2324(3) 0.0322(11) Uani 1 1 d . . . . .
F7_3 F 0.3270(2) 0.89142(19) 0.29979(15) 0.0383(7) Uani 1 1 d . . . . .
F8_3 F 0.2058(3) 1.0409(2) 0.29494(17) 0.0488(8) Uani 1 1 d . . . . .
F9_3 F 0.2876(3) 1.2009(2) 0.24598(16) 0.0508(8) Uani 1 1 d . . . . .
F10_3 F 0.4975(3) 1.20875(18) 0.20288(17) 0.0462(7) Uani 1 1 d . . . . .
F11_4 F 0.6202(3) 1.06069(18) 0.20702(17) 0.0415(7) Uani 1 1 d . . . . .
C1_5 C 0.8253(4) 0.5107(3) 0.2626(2) 0.0251(10) Uani 1 1 d . . . . .
C2_5 C 0.9531(4) 0.5181(3) 0.2805(3) 0.0286(10) Uani 1 1 d . . . . .
C3_5 C 1.0231(4) 0.4462(3) 0.2818(3) 0.0322(11) Uani 1 1 d . . . . .
C4_5 C 0.9666(4) 0.3575(3) 0.2655(3) 0.0359(12) Uani 1 1 d . . . . .
C5_5 C 0.8406(5) 0.3437(3) 0.2494(3) 0.0367(12) Uani 1 1 d . . . . .
C6_5 C 0.7763(4) 0.4199(3) 0.2493(3) 0.0287(10) Uani 1 1 d . . . . .
F7_5 F 1.0195(2) 0.60355(17) 0.29774(16) 0.0366(7) Uani 1 1 d . . . . .
F8_5 F 1.1471(2) 0.4594(2) 0.29775(18) 0.0468(8) Uani 1 1 d . . . . .
F9_5 F 1.0325(3) 0.28487(19) 0.26549(19) 0.0517(8) Uani 1 1 d . . . . .
F10_5 F 0.7832(3) 0.25788(19) 0.2322(2) 0.0578(9) Uani 1 1 d . . . . .
F11_5 F 0.6524(2) 0.39996(18) 0.23295(16) 0.0403(7) Uani 1 1 d . . . . .
C1_6 C 0.4872(4) 0.6834(3) 0.2785(2) 0.0198(9) Uani 1 1 d . . . . .
N2_6 N 0.4597(3) 0.6704(3) 0.34585(19) 0.0251(8) Uani 1 1 d . . . . .
C3_6 C 0.3271(4) 0.6482(4) 0.3321(3) 0.0411(13) Uani 1 1 d . . . . .
H3A_6 H 0.290578 0.700377 0.351684 0.049 Uiso 1 1 calc R U . . .
H3AB_6 H 0.310702 0.592521 0.358313 0.049 Uiso 1 1 calc R U . . .
C4_6 C 0.2778(4) 0.6311(3) 0.2441(2) 0.0277(10) Uani 1 1 d . . . . .
H4A_6 H 0.253299 0.564589 0.227914 0.033 Uiso 1 1 calc R U . . .
H4AB_6 H 0.206062 0.666059 0.222774 0.033 Uiso 1 1 calc R U . . .
N5_6 N 0.3822(3) 0.6645(2) 0.21711(19) 0.0207(8) Uani 1 1 d . . . . .
C1_7 C 0.8362(4) 0.7960(3) 0.2512(2) 0.0227(9) Uani 1 1 d . . . . .
N2_7 N 0.9097(3) 0.8077(2) 0.2048(2) 0.0238(8) Uani 1 1 d . . . . .
C3_7 C 1.0378(4) 0.8396(4) 0.2497(3) 0.0350(12) Uani 1 1 d . . . . .
H3A_7 H 1.060333 0.903299 0.238633 0.042 Uiso 1 1 calc R U . . .
H3AB_7 H 1.095254 0.798348 0.236831 0.042 Uiso 1 1 calc R U . . .
C4_7 C 1.0393(4) 0.8358(3) 0.3341(3) 0.0300(11) Uani 1 1 d . . . . .
H4A_7 H 1.087863 0.786361 0.359186 0.036 Uiso 1 1 calc R U . . .
H4AB_7 H 1.073627 0.895538 0.365042 0.036 Uiso 1 1 calc R U . . .
N5_7 N 0.9083(3) 0.8156(2) 0.3273(2) 0.0251(8) Uani 1 1 d D . . . .
C1_8 C 0.3628(4) 0.6522(3) 0.1327(2) 0.0197(9) Uani 1 1 d . . . . .
C2_8 C 0.2967(4) 0.7167(3) 0.0854(2) 0.0247(10) Uani 1 1 d . . . . .
C3_8 C 0.2594(4) 0.6966(3) 0.0037(3) 0.0323(11) Uani 1 1 d . . . . .
H3_8 H 0.215031 0.738790 -0.029675 0.039 Uiso 1 1 calc R U . . .
C4_8 C 0.2865(4) 0.6158(4) -0.0291(3) 0.0376(12) Uani 1 1 d . . . . .
H4_8 H 0.260215 0.602727 -0.084846 0.045 Uiso 1 1 calc R U . . .
C5_8 C 0.3509(4) 0.5545(3) 0.0181(3) 0.0338(11) Uani 1 1 d . . . . .
H5_8 H 0.370100 0.499910 -0.005545 0.041 Uiso 1 1 calc R U . . .
C6_8 C 0.3889(4) 0.5705(3) 0.1001(2) 0.0260(10) Uani 1 1 d . . . . .
C7_8 C 0.2684(4) 0.8029(3) 0.1241(3) 0.0337(11) Uani 1 1 d . . . . .
H7A_8 H 0.346884 0.834719 0.159178 0.040 Uiso 1 1 calc R U . . .
H7AB_8 H 0.217338 0.784448 0.158123 0.040 Uiso 1 1 calc R U . . .
C8_8 C 0.2035(5) 0.8717(4) 0.0706(3) 0.0426(13) Uani 1 1 d . . . . .
H8A_8 H 0.198363 0.927508 0.102328 0.064 Uiso 1 1 calc R U . . .
H8B_8 H 0.120358 0.844548 0.040810 0.064 Uiso 1 1 calc R U . . .
H8C_8 H 0.249475 0.887610 0.033723 0.064 Uiso 1 1 calc R U . . .
C9_8 C 0.4534(4) 0.4980(3) 0.1490(3) 0.0315(11) Uani 1 1 d . . . . .
H9A_8 H 0.499883 0.526957 0.202194 0.038 Uiso 1 1 calc R U . . .
H9AB_8 H 0.513375 0.474032 0.124397 0.038 Uiso 1 1 calc R U . . .
C10_8 C 0.3663(5) 0.4174(4) 0.1575(4) 0.0537(16) Uani 1 1 d . . . . .
H10A_8 H 0.413791 0.372308 0.188950 0.081 Uiso 1 1 calc R U . . .
H10B_8 H 0.320193 0.388031 0.105035 0.081 Uiso 1 1 calc R U . . .
H10C_8 H 0.308758 0.440138 0.183839 0.081 Uiso 1 1 calc R U . . .
C1_9 C 0.5399(4) 0.6711(3) 0.4261(2) 0.0258(10) Uani 1 1 d . . . . .
C2_9 C 0.5925(4) 0.5886(3) 0.4482(3) 0.0293(11) Uani 1 1 d . . . . .
C3_9 C 0.6562(4) 0.5849(3) 0.5285(3) 0.0344(12) Uani 1 1 d . . . . .
H3_9 H 0.694080 0.530953 0.545686 0.041 Uiso 1 1 calc R U . . .
C4_9 C 0.6644(4) 0.6581(4) 0.5826(3) 0.0383(12) Uani 1 1 d . . . . .
H4_9 H 0.705500 0.653332 0.636847 0.046 Uiso 1 1 calc R U . . .
C5_9 C 0.6140(5) 0.7383(4) 0.5592(3) 0.0393(12) Uani 1 1 d . . . . .
H5_9 H 0.621912 0.788679 0.597152 0.047 Uiso 1 1 calc R U . . .
C6_9 C 0.5507(4) 0.7461(3) 0.4792(3) 0.0321(11) Uani 1 1 d . . . . .
C7_9 C 0.5799(4) 0.5097(3) 0.3872(3) 0.0342(11) Uani 1 1 d . . . . .
H7A_9 H 0.615198 0.532117 0.346255 0.041 Uiso 1 1 calc R U . . .
H7AB_9 H 0.491171 0.491351 0.361436 0.041 Uiso 1 1 calc R U . . .
C8_9 C 0.6408(5) 0.4243(3) 0.4177(3) 0.0459(14) Uani 1 1 d . . . . .
H8A_9 H 0.627104 0.377071 0.373703 0.069 Uiso 1 1 calc R U . . .
H8B_9 H 0.605168 0.400019 0.457303 0.069 Uiso 1 1 calc R U . . .
H8C_9 H 0.729362 0.440709 0.441749 0.069 Uiso 1 1 calc R U . . .
C9_9 C 0.5014(5) 0.8365(4) 0.4551(3) 0.0440(13) Uani 1 1 d . . . . .
H9A_9 H 0.571580 0.885069 0.468323 0.053 Uiso 1 1 calc R U . . .
H9AB_9 H 0.464506 0.831185 0.397002 0.053 Uiso 1 1 calc R U . . .
C10_9 C 0.4094(6) 0.8672(5) 0.4912(4) 0.075(2) Uani 1 1 d . . . . .
H10A_9 H 0.384552 0.926670 0.472306 0.113 Uiso 1 1 calc R U . . .
H10B_9 H 0.444842 0.874031 0.548759 0.113 Uiso 1 1 calc R U . . .
H10C_9 H 0.337328 0.821335 0.476527 0.113 Uiso 1 1 calc R U . . .
C1_10 C 0.8804(4) 0.8068(3) 0.1199(2) 0.0246(10) Uani 1 1 d . . . . .
C2_10 C 0.8973(4) 0.7276(3) 0.0778(2) 0.0275(10) Uani 1 1 d . . . . .
C3_10 C 0.8812(4) 0.7308(4) -0.0024(3) 0.0351(12) Uani 1 1 d . . . . .
H3_10 H 0.893836 0.678044 -0.031856 0.042 Uiso 1 1 calc R U . . .
C4_10 C 0.8475(5) 0.8085(4) -0.0400(3) 0.0455(14) Uani 1 1 d . . . . .
H4_10 H 0.834373 0.808505 -0.095343 0.055 Uiso 1 1 calc R U . . .
C5_10 C 0.8328(5) 0.8856(4) 0.0018(3) 0.0453(14) Uani 1 1 d . . . . .
H5_10 H 0.809604 0.938872 -0.025088 0.054 Uiso 1 1 calc R U . . .
C6_10 C 0.8510(4) 0.8887(3) 0.0838(3) 0.0351(12) Uani 1 1 d . . . . .
C7_10 C 0.9281(4) 0.6412(3) 0.1189(3) 0.0292(10) Uani 1 1 d . . . . .
H7A_10 H 0.852940 0.613185 0.128882 0.035 Uiso 1 1 calc R U . . .
H7AB_10 H 0.989686 0.659241 0.170903 0.035 Uiso 1 1 calc R U . . .
C8_10 C 0.9774(5) 0.5682(4) 0.0764(3) 0.0432(13) Uani 1 1 d . . . . .
H8A_10 H 1.000113 0.517680 0.110213 0.065 Uiso 1 1 calc R U . . .
H8B_10 H 1.050059 0.595245 0.063936 0.065 Uiso 1 1 calc R U . . .
H8C_10 H 0.914032 0.544298 0.027344 0.065 Uiso 1 1 calc R U . . .
C9_10 C 0.8392(5) 0.9768(3) 0.1273(4) 0.0502(15) Uani 1 1 d . . . . .
H9A_10 H 0.839664 0.964126 0.181453 0.060 Uiso 1 1 calc R U . . .
H9AB_10 H 0.759052 0.999099 0.100495 0.060 Uiso 1 1 calc R U . . .
C10_10 C 0.9399(6) 1.0514(4) 0.1321(4) 0.0692(19) Uani 1 1 d . . . . .
H10A_10 H 0.920319 1.109665 0.153502 0.104 Uiso 1 1 calc R U . . .
H10B_10 H 0.947382 1.058695 0.079170 0.104 Uiso 1 1 calc R U . . .
H10C_10 H 1.017807 1.034629 0.166684 0.104 Uiso 1 1 calc R U . . .
C1_11 C 0.8764(10) 0.8397(6) 0.3965(3) 0.0307(12) Uani 0.697(14) 1 d DG U P A 1
C2_11 C 0.8470(8) 0.9296(6) 0.4090(4) 0.0308(12) Uani 0.697(14) 1 d G U P A 1
C3_11 C 0.8320(7) 0.9594(5) 0.4815(4) 0.0352(14) Uani 0.697(14) 1 d G U P A 1
H3_11 H 0.812049 1.020429 0.489944 0.042 Uiso 0.697(14) 1 calc R U P A 1
C4_11 C 0.8466(6) 0.8994(6) 0.5416(3) 0.0368(15) Uani 0.697(14) 1 d G U P A 1
H4_11 H 0.836486 0.919650 0.590859 0.044 Uiso 0.697(14) 1 calc R U P A 1
C5_11 C 0.8761(7) 0.8095(6) 0.5292(3) 0.0352(13) Uani 0.697(14) 1 d G U P A 1
H5_11 H 0.885941 0.768775 0.570003 0.042 Uiso 0.697(14) 1 calc R U P A 1
C6_11 C 0.8910(9) 0.7797(5) 0.4567(4) 0.0334(12) Uani 0.697(14) 1 d G U P A 1
C7_11 C 0.8374(10) 0.9977(8) 0.3456(5) 0.0326(15) Uani 0.697(14) 1 d . U P A 1
H7A_11 H 0.916610 1.003786 0.333499 0.039 Uiso 0.697(14) 1 calc R U P A 1
H7B_11 H 0.773500 0.970817 0.296980 0.039 Uiso 0.697(14) 1 calc R U P A 1
C8_11 C 0.8067(11) 1.0941(7) 0.3658(6) 0.043(2) Uani 0.697(14) 1 d . U P A 1
H8A_11 H 0.726426 1.089829 0.375515 0.064 Uiso 0.697(14) 1 calc R U P A 1
H8B_11 H 0.804004 1.132058 0.321696 0.064 Uiso 0.697(14) 1 calc R U P A 1
H8C_11 H 0.869911 1.122488 0.413327 0.064 Uiso 0.697(14) 1 calc R U P A 1
C9_11 C 0.9196(9) 0.6817(9) 0.4436(7) 0.0366(16) Uani 0.697(14) 1 d . U P A 1
H9A_11 H 0.909699 0.668118 0.386720 0.044 Uiso 0.697(14) 1 calc R U P A 1
H9B_11 H 0.858879 0.639125 0.457552 0.044 Uiso 0.697(14) 1 calc R U P A 1
C10_11 C 1.0526(8) 0.6621(8) 0.4926(5) 0.052(2) Uani 0.697(14) 1 d . U P A 1
H10A_11 H 1.113507 0.703779 0.479083 0.078 Uiso 0.697(14) 1 calc R U P A 1
H10B_11 H 1.065163 0.597959 0.480210 0.078 Uiso 0.697(14) 1 calc R U P A 1
H10C_11 H 1.062003 0.672337 0.549124 0.078 Uiso 0.697(14) 1 calc R U P A 1
C1_111 C 0.883(2) 0.8319(15) 0.4009(8) 0.0316(15) Uani 0.303(14) 1 d DG U P A 2
C2_111 C 0.851(2) 0.9170(13) 0.4250(8) 0.0328(14) Uani 0.303(14) 1 d G U P A 2
C3_111 C 0.8390(16) 0.9318(11) 0.5007(9) 0.0338(15) Uani 0.303(14) 1 d G U P A
2
H3_111 H 0.817257 0.989583 0.517007 0.041 Uiso 0.303(14) 1 calc R U P A 2
C4_111 C 0.8586(15) 0.8616(13) 0.5522(5) 0.0350(17) Uani 0.303(14) 1 d G U P A
2
H4_111 H 0.850246 0.871689 0.603563 0.042 Uiso 0.303(14) 1 calc R U P A 2
C5_111 C 0.8906(16) 0.7765(11) 0.5281(8) 0.0354(16) Uani 0.303(14) 1 d G U P A
2
H5_111 H 0.903911 0.728844 0.563118 0.043 Uiso 0.303(14) 1 calc R U P A 2
C6_111 C 0.903(2) 0.7616(12) 0.4525(10) 0.0335(14) Uani 0.303(14) 1 d G U P A 2
C7_111 C 0.842(2) 0.9899(19) 0.3697(12) 0.0323(18) Uani 0.303(14) 1 d . U P A 2
H7A_111 H 0.777409 0.967742 0.319990 0.039 Uiso 0.303(14) 1 calc R U P A 2
H7B_111 H 0.921016 0.998351 0.357222 0.039 Uiso 0.303(14) 1 calc R U P A 2
C8_111 C 0.814(2) 1.0829(17) 0.3976(13) 0.039(3) Uani 0.303(14) 1 d . U P A 2
H8A_111 H 0.728638 1.078894 0.398804 0.058 Uiso 0.303(14) 1 calc R U P A 2
H8B_111 H 0.825626 1.128540 0.361295 0.058 Uiso 0.303(14) 1 calc R U P A 2
H8C_111 H 0.869473 1.101804 0.450688 0.058 Uiso 0.303(14) 1 calc R U P A 2
C9_111 C 0.942(2) 0.668(2) 0.4372(17) 0.0363(19) Uani 0.303(14) 1 d . U P A 2
H9A_111 H 0.866877 0.625645 0.412024 0.044 Uiso 0.303(14) 1 calc R U P A 2
H9B_111 H 0.988244 0.673366 0.398162 0.044 Uiso 0.303(14) 1 calc R U P A 2
C10_111 C 1.016(2) 0.6257(19) 0.5029(14) 0.060(3) Uani 0.303(14) 1 d . U P A 2
H10A_111 H 1.067923 0.673492 0.541935 0.090 Uiso 0.303(14) 1 calc R U P A 2
H10B_111 H 1.067498 0.584507 0.484846 0.090 Uiso 0.303(14) 1 calc R U P A 2
H10C_111 H 0.962091 0.589909 0.527023 0.090 Uiso 0.303(14) 1 calc R U P A 2


_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
B1_1 C1_2 1.615(6) . ?
B1_1 C1_7 1.618(6) . ?
B1_1 B2_1 1.662(7) . ?
B1_1 Cu3_1 2.179(5) . ?
B1_1 Cu4_1 2.200(5) . ?
B2_1 C1_6 1.585(6) . ?
B2_1 Cu4_1 2.154(5) . ?
B2_1 Cu3_1 2.223(5) . ?
B2_1 H2_1 1.09(4) . ?
Cu3_1 C1_3 1.986(5) . ?
Cu3_1 N2_2 2.170(4) . ?
Cu4_1 C1_5 1.969(4) . ?
C1_2 N2_2 1.353(5) . ?
C1_2 C6_2 1.381(6) . ?
N2_2 C3_2 1.354(5) . ?
C3_2 C4_2 1.373(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.384(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.395(6) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.359(6) . ?
C1_3 C6_3 1.405(6) . ?
C2_3 C3_3 1.374(6) . ?
C2_3 F7_3 1.378(5) . ?
C3_3 F8_3 1.355(5) . ?
C3_3 C4_3 1.399(7) . ?
C4_3 F9_3 1.347(5) . ?
C4_3 C5_3 1.362(7) . ?
C5_3 F10_3 1.355(5) . ?
C5_3 C6_3 1.375(6) . ?
C6_3 F11_4 1.358(5) . ?
C1_5 C6_5 1.375(6) . ?
C1_5 C2_5 1.394(6) . ?
C2_5 C3_5 1.365(6) . ?
C2_5 F7_5 1.377(5) . ?
C3_5 F8_5 1.358(5) . ?
C3_5 C4_5 1.374(7) . ?
C4_5 F9_5 1.347(5) . ?
C4_5 C5_5 1.379(7) . ?
C5_5 F10_5 1.341(5) . ?
C5_5 C6_5 1.379(6) . ?
C6_5 F11_5 1.364(5) . ?
C1_6 N2_6 1.345(5) . ?
C1_6 N5_6 1.361(5) . ?
N2_6 C1_9 1.451(5) . ?
N2_6 C3_6 1.468(5) . ?
C3_6 C4_6 1.499(6) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3AB_6 0.9900 . ?
C4_6 N5_6 1.470(5) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4AB_6 0.9900 . ?
N5_6 C1_8 1.449(5) . ?
C1_7 N2_7 1.347(5) . ?
C1_7 N5_7 1.362(5) . ?
N2_7 C1_10 1.447(5) . ?
N2_7 C3_7 1.469(5) . ?
C3_7 C4_7 1.500(6) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3AB_7 0.9900 . ?
C4_7 N5_7 1.471(5) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4AB_7 0.9900 . ?
N5_7 C1_11 1.418(4) . ?
N5_7 C1_111 1.432(7) . ?
C1_8 C6_8 1.388(6) . ?
C1_8 C2_8 1.410(6) . ?
C2_8 C3_8 1.395(6) . ?
C2_8 C7_8 1.502(6) . ?
C3_8 C4_8 1.382(7) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.366(7) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.394(6) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C9_8 1.505(6) . ?
C7_8 C8_8 1.507(6) . ?
C7_8 H7A_8 0.9900 . ?
C7_8 H7AB_8 0.9900 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 C10_8 1.522(6) . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9AB_8 0.9900 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C1_9 C6_9 1.376(6) . ?
C1_9 C2_9 1.411(6) . ?
C2_9 C3_9 1.405(6) . ?
C2_9 C7_9 1.503(7) . ?
C3_9 C4_9 1.374(7) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.375(7) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.409(6) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C9_9 1.509(7) . ?
C7_9 C8_9 1.524(6) . ?
C7_9 H7A_9 0.9900 . ?
C7_9 H7AB_9 0.9900 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 C10_9 1.469(7) . ?
C9_9 H9A_9 0.9900 . ?
C9_9 H9AB_9 0.9900 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C1_10 C2_10 1.397(6) . ?
C1_10 C6_10 1.404(6) . ?
C2_10 C3_10 1.388(6) . ?
C2_10 C7_10 1.504(6) . ?
C3_10 C4_10 1.372(7) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.362(8) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.408(7) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C9_10 1.497(7) . ?
C7_10 C8_10 1.509(6) . ?
C7_10 H7A_10 0.9900 . ?
C7_10 H7AB_10 0.9900 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 C10_10 1.500(7) . ?
C9_10 H9A_10 0.9900 . ?
C9_10 H9AB_10 0.9900 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C2_11 1.4000 . ?
C1_11 C6_11 1.4000 . ?
C2_11 C3_11 1.4000 . ?
C2_11 C7_11 1.528(9) . ?
C3_11 C4_11 1.4000 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.4000 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.4000 . ?
C5_11 H5_11 0.9500 . ?
C6_11 C9_11 1.510(11) . ?
C7_11 C8_11 1.524(14) . ?
C7_11 H7A_11 0.9900 . ?
C7_11 H7B_11 0.9900 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 C10_11 1.572(14) . ?
C9_11 H9A_11 0.9900 . ?
C9_11 H9B_11 0.9900 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C1_111 C2_111 1.4000 . ?
C1_111 C6_111 1.4000 . ?
C2_111 C3_111 1.4000 . ?
C2_111 C7_111 1.48(2) . ?
C3_111 C4_111 1.4000 . ?
C3_111 H3_111 0.9500 . ?
C4_111 C5_111 1.4000 . ?
C4_111 H4_111 0.9500 . ?
C5_111 C6_111 1.4000 . ?
C5_111 H5_111 0.9500 . ?
C6_111 C9_111 1.50(3) . ?
C7_111 C8_111 1.51(3) . ?
C7_111 H7A_111 0.9900 . ?
C7_111 H7B_111 0.9900 . ?
C8_111 H8A_111 0.9800 . ?
C8_111 H8B_111 0.9800 . ?
C8_111 H8C_111 0.9800 . ?
C9_111 C10_111 1.43(4) . ?
C9_111 H9A_111 0.9900 . ?
C9_111 H9B_111 0.9900 . ?
C10_111 H10A_111 0.9800 . ?
C10_111 H10B_111 0.9800 . ?
C10_111 H10C_111 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 B1_1 C1_7 114.2(4) . . ?
C1_2 B1_1 B2_1 127.0(4) . . ?
C1_7 B1_1 B2_1 118.2(4) . . ?
C1_2 B1_1 Cu3_1 86.2(3) . . ?
C1_7 B1_1 Cu3_1 110.4(3) . . ?
B2_1 B1_1 Cu3_1 69.2(2) . . ?
C1_2 B1_1 Cu4_1 120.9(3) . . ?
C1_7 B1_1 Cu4_1 91.1(3) . . ?
B2_1 B1_1 Cu4_1 66.1(2) . . ?
Cu3_1 B1_1 Cu4_1 135.3(2) . . ?
C1_6 B2_1 B1_1 134.2(4) . . ?
C1_6 B2_1 Cu4_1 114.3(3) . . ?
B1_1 B2_1 Cu4_1 69.0(2) . . ?
C1_6 B2_1 Cu3_1 96.8(3) . . ?
B1_1 B2_1 Cu3_1 66.4(2) . . ?
Cu4_1 B2_1 Cu3_1 135.5(2) . . ?
C1_6 B2_1 H2_1 105(2) . . ?
B1_1 B2_1 H2_1 120(2) . . ?
Cu4_1 B2_1 H2_1 89(2) . . ?
Cu3_1 B2_1 H2_1 114(2) . . ?
C1_3 Cu3_1 N2_2 103.64(16) . . ?
C1_3 Cu3_1 B1_1 169.62(18) . . ?
N2_2 Cu3_1 B1_1 66.82(16) . . ?
C1_3 Cu3_1 B2_1 145.83(19) . . ?
N2_2 Cu3_1 B2_1 104.70(16) . . ?
B1_1 Cu3_1 B2_1 44.36(17) . . ?
C1_5 Cu4_1 B2_1 160.12(17) . . ?
C1_5 Cu4_1 B1_1 153.58(18) . . ?
B2_1 Cu4_1 B1_1 44.87(17) . . ?
N2_2 C1_2 C6_2 120.3(4) . . ?
N2_2 C1_2 B1_1 107.2(3) . . ?
C6_2 C1_2 B1_1 132.4(4) . . ?
C1_2 N2_2 C3_2 119.3(4) . . ?
C1_2 N2_2 Cu3_1 93.5(2) . . ?
C3_2 N2_2 Cu3_1 140.8(3) . . ?
N2_2 C3_2 C4_2 122.7(4) . . ?
N2_2 C3_2 H3_2 118.6 . . ?
C4_2 C3_2 H3_2 118.6 . . ?
C3_2 C4_2 C5_2 118.6(4) . . ?
C3_2 C4_2 H4_2 120.7 . . ?
C5_2 C4_2 H4_2 120.7 . . ?
C4_2 C5_2 C6_2 118.8(4) . . ?
C4_2 C5_2 H5_2 120.6 . . ?
C6_2 C5_2 H5_2 120.6 . . ?
C1_2 C6_2 C5_2 120.3(4) . . ?
C1_2 C6_2 H6_2 119.9 . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C2_3 C1_3 C6_3 111.5(4) . . ?
C2_3 C1_3 Cu3_1 129.7(4) . . ?
C6_3 C1_3 Cu3_1 118.3(3) . . ?
C1_3 C2_3 C3_3 126.0(5) . . ?
C1_3 C2_3 F7_3 120.3(4) . . ?
C3_3 C2_3 F7_3 113.6(4) . . ?
F8_3 C3_3 C2_3 122.8(4) . . ?
F8_3 C3_3 C4_3 117.8(4) . . ?
C2_3 C3_3 C4_3 119.3(4) . . ?
F9_3 C4_3 C5_3 120.7(5) . . ?
F9_3 C4_3 C3_3 121.1(5) . . ?
C5_3 C4_3 C3_3 118.2(4) . . ?
F10_3 C5_3 C4_3 119.7(4) . . ?
F10_3 C5_3 C6_3 121.3(4) . . ?
C4_3 C5_3 C6_3 119.0(5) . . ?
F11_4 C6_3 C5_3 115.2(4) . . ?
F11_4 C6_3 C1_3 118.9(4) . . ?
C5_3 C6_3 C1_3 125.9(5) . . ?
C6_5 C1_5 C2_5 111.4(4) . . ?
C6_5 C1_5 Cu4_1 126.3(3) . . ?
C2_5 C1_5 Cu4_1 122.2(3) . . ?
C3_5 C2_5 F7_5 114.1(4) . . ?
C3_5 C2_5 C1_5 125.7(4) . . ?
F7_5 C2_5 C1_5 120.2(4) . . ?
F8_5 C3_5 C2_5 122.1(4) . . ?
F8_5 C3_5 C4_5 118.6(4) . . ?
C2_5 C3_5 C4_5 119.3(4) . . ?
F9_5 C4_5 C3_5 121.0(4) . . ?
F9_5 C4_5 C5_5 120.2(4) . . ?
C3_5 C4_5 C5_5 118.9(4) . . ?
F10_5 C5_5 C6_5 121.6(4) . . ?
F10_5 C5_5 C4_5 120.0(4) . . ?
C6_5 C5_5 C4_5 118.4(4) . . ?
F11_5 C6_5 C1_5 119.2(4) . . ?
F11_5 C6_5 C5_5 114.5(4) . . ?
C1_5 C6_5 C5_5 126.3(4) . . ?
N2_6 C1_6 N5_6 108.2(3) . . ?
N2_6 C1_6 B2_1 118.4(4) . . ?
N5_6 C1_6 B2_1 133.2(4) . . ?
C1_6 N2_6 C1_9 130.1(3) . . ?
C1_6 N2_6 C3_6 112.2(3) . . ?
C1_9 N2_6 C3_6 117.6(3) . . ?
N2_6 C3_6 C4_6 103.2(3) . . ?
N2_6 C3_6 H3A_6 111.1 . . ?
C4_6 C3_6 H3A_6 111.1 . . ?
N2_6 C3_6 H3AB_6 111.1 . . ?
C4_6 C3_6 H3AB_6 111.1 . . ?
H3A_6 C3_6 H3AB_6 109.1 . . ?
N5_6 C4_6 C3_6 103.3(3) . . ?
N5_6 C4_6 H4A_6 111.1 . . ?
C3_6 C4_6 H4A_6 111.1 . . ?
N5_6 C4_6 H4AB_6 111.1 . . ?
C3_6 C4_6 H4AB_6 111.1 . . ?
H4A_6 C4_6 H4AB_6 109.1 . . ?
C1_6 N5_6 C1_8 131.0(3) . . ?
C1_6 N5_6 C4_6 111.6(3) . . ?
C1_8 N5_6 C4_6 115.7(3) . . ?
N2_7 C1_7 N5_7 107.0(4) . . ?
N2_7 C1_7 B1_1 124.5(4) . . ?
N5_7 C1_7 B1_1 128.3(4) . . ?
C1_7 N2_7 C1_10 130.7(3) . . ?
C1_7 N2_7 C3_7 113.0(3) . . ?
C1_10 N2_7 C3_7 115.6(3) . . ?
N2_7 C3_7 C4_7 103.5(3) . . ?
N2_7 C3_7 H3A_7 111.1 . . ?
C4_7 C3_7 H3A_7 111.1 . . ?
N2_7 C3_7 H3AB_7 111.1 . . ?
C4_7 C3_7 H3AB_7 111.1 . . ?
H3A_7 C3_7 H3AB_7 109.0 . . ?
N5_7 C4_7 C3_7 102.8(3) . . ?
N5_7 C4_7 H4A_7 111.2 . . ?
C3_7 C4_7 H4A_7 111.2 . . ?
N5_7 C4_7 H4AB_7 111.2 . . ?
C3_7 C4_7 H4AB_7 111.2 . . ?
H4A_7 C4_7 H4AB_7 109.1 . . ?
C1_7 N5_7 C1_11 130.4(5) . . ?
C1_7 N5_7 C1_111 133.9(11) . . ?
C1_7 N5_7 C4_7 112.9(3) . . ?
C1_11 N5_7 C4_7 114.9(5) . . ?
C1_111 N5_7 C4_7 112.7(11) . . ?
C6_8 C1_8 C2_8 121.8(4) . . ?
C6_8 C1_8 N5_6 119.5(4) . . ?
C2_8 C1_8 N5_6 117.6(4) . . ?
C3_8 C2_8 C1_8 117.7(4) . . ?
C3_8 C2_8 C7_8 122.8(4) . . ?
C1_8 C2_8 C7_8 119.5(4) . . ?
C4_8 C3_8 C2_8 120.7(4) . . ?
C4_8 C3_8 H3_8 119.7 . . ?
C2_8 C3_8 H3_8 119.7 . . ?
C5_8 C4_8 C3_8 120.4(4) . . ?
C5_8 C4_8 H4_8 119.8 . . ?
C3_8 C4_8 H4_8 119.8 . . ?
C4_8 C5_8 C6_8 121.4(4) . . ?
C4_8 C5_8 H5_8 119.3 . . ?
C6_8 C5_8 H5_8 119.3 . . ?
C1_8 C6_8 C5_8 118.0(4) . . ?
C1_8 C6_8 C9_8 123.1(4) . . ?
C5_8 C6_8 C9_8 118.9(4) . . ?
C2_8 C7_8 C8_8 117.1(4) . . ?
C2_8 C7_8 H7A_8 108.0 . . ?
C8_8 C7_8 H7A_8 108.0 . . ?
C2_8 C7_8 H7AB_8 108.0 . . ?
C8_8 C7_8 H7AB_8 108.0 . . ?
H7A_8 C7_8 H7AB_8 107.3 . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C6_8 C9_8 C10_8 113.5(4) . . ?
C6_8 C9_8 H9A_8 108.9 . . ?
C10_8 C9_8 H9A_8 108.9 . . ?
C6_8 C9_8 H9AB_8 108.9 . . ?
C10_8 C9_8 H9AB_8 108.9 . . ?
H9A_8 C9_8 H9AB_8 107.7 . . ?
C9_8 C10_8 H10A_8 109.5 . . ?
C9_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C9_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C6_9 C1_9 C2_9 122.8(4) . . ?
C6_9 C1_9 N2_6 119.9(4) . . ?
C2_9 C1_9 N2_6 116.9(4) . . ?
C3_9 C2_9 C1_9 116.8(4) . . ?
C3_9 C2_9 C7_9 122.8(4) . . ?
C1_9 C2_9 C7_9 120.3(4) . . ?
C4_9 C3_9 C2_9 121.0(5) . . ?
C4_9 C3_9 H3_9 119.5 . . ?
C2_9 C3_9 H3_9 119.5 . . ?
C3_9 C4_9 C5_9 120.8(4) . . ?
C3_9 C4_9 H4_9 119.6 . . ?
C5_9 C4_9 H4_9 119.6 . . ?
C4_9 C5_9 C6_9 120.4(5) . . ?
C4_9 C5_9 H5_9 119.8 . . ?
C6_9 C5_9 H5_9 119.8 . . ?
C1_9 C6_9 C5_9 118.0(4) . . ?
C1_9 C6_9 C9_9 123.1(4) . . ?
C5_9 C6_9 C9_9 118.9(4) . . ?
C2_9 C7_9 C8_9 115.8(4) . . ?
C2_9 C7_9 H7A_9 108.3 . . ?
C8_9 C7_9 H7A_9 108.3 . . ?
C2_9 C7_9 H7AB_9 108.3 . . ?
C8_9 C7_9 H7AB_9 108.3 . . ?
H7A_9 C7_9 H7AB_9 107.4 . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C10_9 C9_9 C6_9 116.1(5) . . ?
C10_9 C9_9 H9A_9 108.3 . . ?
C6_9 C9_9 H9A_9 108.3 . . ?
C10_9 C9_9 H9AB_9 108.3 . . ?
C6_9 C9_9 H9AB_9 108.3 . . ?
H9A_9 C9_9 H9AB_9 107.4 . . ?
C9_9 C10_9 H10A_9 109.5 . . ?
C9_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
C9_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C2_10 C1_10 C6_10 122.1(4) . . ?
C2_10 C1_10 N2_7 118.4(4) . . ?
C6_10 C1_10 N2_7 119.0(4) . . ?
C3_10 C2_10 C1_10 118.0(4) . . ?
C3_10 C2_10 C7_10 121.8(4) . . ?
C1_10 C2_10 C7_10 120.2(4) . . ?
C4_10 C3_10 C2_10 121.4(5) . . ?
C4_10 C3_10 H3_10 119.3 . . ?
C2_10 C3_10 H3_10 119.3 . . ?
C5_10 C4_10 C3_10 120.0(5) . . ?
C5_10 C4_10 H4_10 120.0 . . ?
C3_10 C4_10 H4_10 120.0 . . ?
C4_10 C5_10 C6_10 122.0(5) . . ?
C4_10 C5_10 H5_10 119.0 . . ?
C6_10 C5_10 H5_10 119.0 . . ?
C1_10 C6_10 C5_10 116.5(5) . . ?
C1_10 C6_10 C9_10 124.0(5) . . ?
C5_10 C6_10 C9_10 119.5(5) . . ?
C2_10 C7_10 C8_10 116.7(4) . . ?
C2_10 C7_10 H7A_10 108.1 . . ?
C8_10 C7_10 H7A_10 108.1 . . ?
C2_10 C7_10 H7AB_10 108.1 . . ?
C8_10 C7_10 H7AB_10 108.1 . . ?
H7A_10 C7_10 H7AB_10 107.3 . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C6_10 C9_10 C10_10 113.4(5) . . ?
C6_10 C9_10 H9A_10 108.9 . . ?
C10_10 C9_10 H9A_10 108.9 . . ?
C6_10 C9_10 H9AB_10 108.9 . . ?
C10_10 C9_10 H9AB_10 108.9 . . ?
H9A_10 C9_10 H9AB_10 107.7 . . ?
C9_10 C10_10 H10A_10 109.5 . . ?
C9_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C9_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 N5_7 118.7(6) . . ?
C6_11 C1_11 N5_7 120.7(6) . . ?
C3_11 C2_11 C1_11 120.0 . . ?
C3_11 C2_11 C7_11 119.2(5) . . ?
C1_11 C2_11 C7_11 120.7(5) . . ?
C2_11 C3_11 C4_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C3_11 C4_11 C5_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C5_11 C6_11 C9_11 119.3(6) . . ?
C1_11 C6_11 C9_11 120.7(6) . . ?
C8_11 C7_11 C2_11 116.3(6) . . ?
C8_11 C7_11 H7A_11 108.2 . . ?
C2_11 C7_11 H7A_11 108.2 . . ?
C8_11 C7_11 H7B_11 108.2 . . ?
C2_11 C7_11 H7B_11 108.2 . . ?
H7A_11 C7_11 H7B_11 107.4 . . ?
C7_11 C8_11 H8A_11 109.5 . . ?
C7_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C7_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C6_11 C9_11 C10_11 114.1(8) . . ?
C6_11 C9_11 H9A_11 108.7 . . ?
C10_11 C9_11 H9A_11 108.7 . . ?
C6_11 C9_11 H9B_11 108.7 . . ?
C10_11 C9_11 H9B_11 108.7 . . ?
H9A_11 C9_11 H9B_11 107.6 . . ?
C9_11 C10_11 H10A_11 109.5 . . ?
C9_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C9_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C2_111 C1_111 C6_111 120.0 . . ?
C2_111 C1_111 N5_7 122.4(14) . . ?
C6_111 C1_111 N5_7 117.3(14) . . ?
C3_111 C2_111 C1_111 120.0 . . ?
C3_111 C2_111 C7_111 123.2(13) . . ?
C1_111 C2_111 C7_111 116.6(13) . . ?
C2_111 C3_111 C4_111 120.0 . . ?
C2_111 C3_111 H3_111 120.0 . . ?
C4_111 C3_111 H3_111 120.0 . . ?
C5_111 C4_111 C3_111 120.0 . . ?
C5_111 C4_111 H4_111 120.0 . . ?
C3_111 C4_111 H4_111 120.0 . . ?
C6_111 C5_111 C4_111 120.0 . . ?
C6_111 C5_111 H5_111 120.0 . . ?
C4_111 C5_111 H5_111 120.0 . . ?
C5_111 C6_111 C1_111 120.0 . . ?
C5_111 C6_111 C9_111 113.2(14) . . ?
C1_111 C6_111 C9_111 126.7(14) . . ?
C2_111 C7_111 C8_111 116.5(16) . . ?
C2_111 C7_111 H7A_111 108.2 . . ?
C8_111 C7_111 H7A_111 108.2 . . ?
C2_111 C7_111 H7B_111 108.2 . . ?
C8_111 C7_111 H7B_111 108.2 . . ?
H7A_111 C7_111 H7B_111 107.3 . . ?
C7_111 C8_111 H8A_111 109.5 . . ?
C7_111 C8_111 H8B_111 109.5 . . ?
H8A_111 C8_111 H8B_111 109.5 . . ?
C7_111 C8_111 H8C_111 109.5 . . ?
H8A_111 C8_111 H8C_111 109.5 . . ?
H8B_111 C8_111 H8C_111 109.5 . . ?
C10_111 C9_111 C6_111 118(2) . . ?
C10_111 C9_111 H9A_111 107.8 . . ?
C6_111 C9_111 H9A_111 107.8 . . ?
C10_111 C9_111 H9B_111 107.8 . . ?
C6_111 C9_111 H9B_111 107.8 . . ?
H9A_111 C9_111 H9B_111 107.2 . . ?
C9_111 C10_111 H10A_111 109.5 . . ?
C9_111 C10_111 H10B_111 109.5 . . ?
H10A_111 C10_111 H10B_111 109.5 . . ?
C9_111 C10_111 H10C_111 109.4 . . ?
H10A_111 C10_111 H10C_111 109.5 . . ?
H10B_111 C10_111 H10C_111 109.5 . . ?

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
C1_2 B1_1 B2_1 C1_6 7.7(8) . . . . ?
C1_7 B1_1 B2_1 C1_6 178.4(4) . . . . ?
Cu3_1 B1_1 B2_1 C1_6 75.8(5) . . . . ?
Cu4_1 B1_1 B2_1 C1_6 -103.9(5) . . . . ?
C1_2 B1_1 B2_1 Cu4_1 111.7(4) . . . . ?
C1_7 B1_1 B2_1 Cu4_1 -77.6(3) . . . . ?
Cu3_1 B1_1 B2_1 Cu4_1 179.7(2) . . . . ?
C1_2 B1_1 B2_1 Cu3_1 -68.0(4) . . . . ?
C1_7 B1_1 B2_1 Cu3_1 102.6(3) . . . . ?
Cu4_1 B1_1 B2_1 Cu3_1 -179.72(19) . . . . ?
C1_7 B1_1 C1_2 N2_2 -88.3(4) . . . . ?
B2_1 B1_1 C1_2 N2_2 82.7(5) . . . . ?
Cu3_1 B1_1 C1_2 N2_2 22.4(3) . . . . ?
Cu4_1 B1_1 C1_2 N2_2 164.6(3) . . . . ?
C1_7 B1_1 C1_2 C6_2 94.2(5) . . . . ?
B2_1 B1_1 C1_2 C6_2 -94.8(6) . . . . ?
Cu3_1 B1_1 C1_2 C6_2 -155.2(4) . . . . ?
Cu4_1 B1_1 C1_2 C6_2 -12.9(6) . . . . ?
C6_2 C1_2 N2_2 C3_2 -2.0(6) . . . . ?
B1_1 C1_2 N2_2 C3_2 -179.9(4) . . . . ?
C6_2 C1_2 N2_2 Cu3_1 155.4(3) . . . . ?
B1_1 C1_2 N2_2 Cu3_1 -22.5(3) . . . . ?
C1_2 N2_2 C3_2 C4_2 0.4(6) . . . . ?
Cu3_1 N2_2 C3_2 C4_2 -142.4(4) . . . . ?
N2_2 C3_2 C4_2 C5_2 0.9(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.6(6) . . . . ?
N2_2 C1_2 C6_2 C5_2 2.4(6) . . . . ?
B1_1 C1_2 C6_2 C5_2 179.6(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.0(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.1(7) . . . . ?
Cu3_1 C1_3 C2_3 C3_3 -172.6(4) . . . . ?
C6_3 C1_3 C2_3 F7_3 176.4(4) . . . . ?
Cu3_1 C1_3 C2_3 F7_3 4.9(7) . . . . ?
C1_3 C2_3 C3_3 F8_3 179.4(4) . . . . ?
F7_3 C2_3 C3_3 F8_3 1.8(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.8(7) . . . . ?
F7_3 C2_3 C3_3 C4_3 -176.8(4) . . . . ?
F8_3 C3_3 C4_3 F9_3 1.2(6) . . . . ?
C2_3 C3_3 C4_3 F9_3 179.8(4) . . . . ?
F8_3 C3_3 C4_3 C5_3 -178.8(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.1(7) . . . . ?
F9_3 C4_3 C5_3 F10_3 0.1(7) . . . . ?
C3_3 C4_3 C5_3 F10_3 -180.0(4) . . . . ?
F9_3 C4_3 C5_3 C6_3 179.9(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.1(7) . . . . ?
F10_3 C5_3 C6_3 F11_4 -2.5(6) . . . . ?
C4_3 C5_3 C6_3 F11_4 177.6(4) . . . . ?
F10_3 C5_3 C6_3 C1_3 179.6(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.3(7) . . . . ?
C2_3 C1_3 C6_3 F11_4 -177.0(4) . . . . ?
Cu3_1 C1_3 C6_3 F11_4 -4.4(6) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.8(7) . . . . ?
Cu3_1 C1_3 C6_3 C5_3 173.4(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 2.7(6) . . . . ?
Cu4_1 C1_5 C2_5 C3_5 -175.6(4) . . . . ?
C6_5 C1_5 C2_5 F7_5 -178.3(4) . . . . ?
Cu4_1 C1_5 C2_5 F7_5 3.4(6) . . . . ?
F7_5 C2_5 C3_5 F8_5 -0.9(6) . . . . ?
C1_5 C2_5 C3_5 F8_5 178.2(4) . . . . ?
F7_5 C2_5 C3_5 C4_5 180.0(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1.0(7) . . . . ?
F8_5 C3_5 C4_5 F9_5 0.2(7) . . . . ?
C2_5 C3_5 C4_5 F9_5 179.4(4) . . . . ?
F8_5 C3_5 C4_5 C5_5 179.8(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.0(7) . . . . ?
F9_5 C4_5 C5_5 F10_5 -1.3(7) . . . . ?
C3_5 C4_5 C5_5 F10_5 179.1(4) . . . . ?
F9_5 C4_5 C5_5 C6_5 -179.5(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.9(7) . . . . ?
C2_5 C1_5 C6_5 F11_5 178.4(4) . . . . ?
Cu4_1 C1_5 C6_5 F11_5 -3.3(6) . . . . ?
C2_5 C1_5 C6_5 C5_5 -2.9(6) . . . . ?
Cu4_1 C1_5 C6_5 C5_5 175.4(4) . . . . ?
F10_5 C5_5 C6_5 F11_5 1.9(7) . . . . ?
C4_5 C5_5 C6_5 F11_5 -179.9(4) . . . . ?
F10_5 C5_5 C6_5 C1_5 -176.9(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.2(8) . . . . ?
B1_1 B2_1 C1_6 N2_6 -171.9(4) . . . . ?
Cu4_1 B2_1 C1_6 N2_6 104.3(4) . . . . ?
Cu3_1 B2_1 C1_6 N2_6 -108.5(4) . . . . ?
B1_1 B2_1 C1_6 N5_6 2.6(8) . . . . ?
Cu4_1 B2_1 C1_6 N5_6 -81.1(5) . . . . ?
Cu3_1 B2_1 C1_6 N5_6 66.1(5) . . . . ?
N5_6 C1_6 N2_6 C1_9 172.2(4) . . . . ?
B2_1 C1_6 N2_6 C1_9 -11.9(7) . . . . ?
N5_6 C1_6 N2_6 C3_6 -4.6(5) . . . . ?
B2_1 C1_6 N2_6 C3_6 171.2(4) . . . . ?
C1_6 N2_6 C3_6 C4_6 10.5(5) . . . . ?
C1_9 N2_6 C3_6 C4_6 -166.7(4) . . . . ?
N2_6 C3_6 C4_6 N5_6 -11.6(5) . . . . ?
N2_6 C1_6 N5_6 C1_8 -168.1(4) . . . . ?
B2_1 C1_6 N5_6 C1_8 16.9(7) . . . . ?
N2_6 C1_6 N5_6 C4_6 -3.7(5) . . . . ?
B2_1 C1_6 N5_6 C4_6 -178.7(4) . . . . ?
C3_6 C4_6 N5_6 C1_6 10.0(5) . . . . ?
C3_6 C4_6 N5_6 C1_8 177.0(4) . . . . ?
C1_2 B1_1 C1_7 N2_7 -23.9(6) . . . . ?
B2_1 B1_1 C1_7 N2_7 164.2(4) . . . . ?
Cu3_1 B1_1 C1_7 N2_7 -119.1(4) . . . . ?
Cu4_1 B1_1 C1_7 N2_7 101.0(4) . . . . ?
C1_2 B1_1 C1_7 N5_7 160.7(4) . . . . ?
B2_1 B1_1 C1_7 N5_7 -11.2(6) . . . . ?
Cu3_1 B1_1 C1_7 N5_7 65.5(5) . . . . ?
Cu4_1 B1_1 C1_7 N5_7 -74.4(4) . . . . ?
N5_7 C1_7 N2_7 C1_10 -172.0(4) . . . . ?
B1_1 C1_7 N2_7 C1_10 11.8(7) . . . . ?
N5_7 C1_7 N2_7 C3_7 -1.8(5) . . . . ?
B1_1 C1_7 N2_7 C3_7 -178.1(4) . . . . ?
C1_7 N2_7 C3_7 C4_7 6.6(5) . . . . ?
C1_10 N2_7 C3_7 C4_7 178.3(4) . . . . ?
N2_7 C3_7 C4_7 N5_7 -8.1(5) . . . . ?
N2_7 C1_7 N5_7 C1_11 159.9(6) . . . . ?
B1_1 C1_7 N5_7 C1_11 -24.1(8) . . . . ?
N2_7 C1_7 N5_7 C1_111 166.9(13) . . . . ?
B1_1 C1_7 N5_7 C1_111 -17.1(14) . . . . ?
N2_7 C1_7 N5_7 C4_7 -4.1(5) . . . . ?
B1_1 C1_7 N5_7 C4_7 172.0(4) . . . . ?
C3_7 C4_7 N5_7 C1_7 7.9(5) . . . . ?
C3_7 C4_7 N5_7 C1_11 -158.7(5) . . . . ?
C3_7 C4_7 N5_7 C1_111 -165.0(10) . . . . ?
C1_6 N5_6 C1_8 C6_8 75.7(6) . . . . ?
C4_6 N5_6 C1_8 C6_8 -88.2(5) . . . . ?
C1_6 N5_6 C1_8 C2_8 -115.9(5) . . . . ?
C4_6 N5_6 C1_8 C2_8 80.2(5) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.0(6) . . . . ?
N5_6 C1_8 C2_8 C3_8 -169.1(4) . . . . ?
C6_8 C1_8 C2_8 C7_8 178.5(4) . . . . ?
N5_6 C1_8 C2_8 C7_8 10.4(6) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.2(6) . . . . ?
C7_8 C2_8 C3_8 C4_8 -179.3(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.4(7) . . . . ?
C3_8 C4_8 C5_8 C6_8 1.2(7) . . . . ?
C2_8 C1_8 C6_8 C5_8 1.9(6) . . . . ?
N5_6 C1_8 C6_8 C5_8 169.8(4) . . . . ?
C2_8 C1_8 C6_8 C9_8 -176.7(4) . . . . ?
N5_6 C1_8 C6_8 C9_8 -8.8(6) . . . . ?
C4_8 C5_8 C6_8 C1_8 -2.0(7) . . . . ?
C4_8 C5_8 C6_8 C9_8 176.6(4) . . . . ?
C3_8 C2_8 C7_8 C8_8 -3.6(7) . . . . ?
C1_8 C2_8 C7_8 C8_8 176.8(4) . . . . ?
C1_8 C6_8 C9_8 C10_8 99.8(5) . . . . ?
C5_8 C6_8 C9_8 C10_8 -78.7(6) . . . . ?
C1_6 N2_6 C1_9 C6_9 104.1(5) . . . . ?
C3_6 N2_6 C1_9 C6_9 -79.2(5) . . . . ?
C1_6 N2_6 C1_9 C2_9 -83.1(6) . . . . ?
C3_6 N2_6 C1_9 C2_9 93.6(5) . . . . ?
C6_9 C1_9 C2_9 C3_9 1.1(6) . . . . ?
N2_6 C1_9 C2_9 C3_9 -171.5(4) . . . . ?
C6_9 C1_9 C2_9 C7_9 -178.6(4) . . . . ?
N2_6 C1_9 C2_9 C7_9 8.8(6) . . . . ?
C1_9 C2_9 C3_9 C4_9 1.0(7) . . . . ?
C7_9 C2_9 C3_9 C4_9 -179.2(4) . . . . ?
C2_9 C3_9 C4_9 C5_9 -2.2(7) . . . . ?
C3_9 C4_9 C5_9 C6_9 1.2(7) . . . . ?
C2_9 C1_9 C6_9 C5_9 -2.0(7) . . . . ?
N2_6 C1_9 C6_9 C5_9 170.4(4) . . . . ?
C2_9 C1_9 C6_9 C9_9 176.1(4) . . . . ?
N2_6 C1_9 C6_9 C9_9 -11.5(7) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.8(7) . . . . ?
C4_9 C5_9 C6_9 C9_9 -177.3(5) . . . . ?
C3_9 C2_9 C7_9 C8_9 0.0(7) . . . . ?
C1_9 C2_9 C7_9 C8_9 179.7(4) . . . . ?
C1_9 C6_9 C9_9 C10_9 120.4(6) . . . . ?
C5_9 C6_9 C9_9 C10_9 -61.5(7) . . . . ?
C1_7 N2_7 C1_10 C2_10 -101.7(5) . . . . ?
C3_7 N2_7 C1_10 C2_10 88.3(5) . . . . ?
C1_7 N2_7 C1_10 C6_10 86.2(6) . . . . ?
C3_7 N2_7 C1_10 C6_10 -83.7(5) . . . . ?
C6_10 C1_10 C2_10 C3_10 -1.6(6) . . . . ?
N2_7 C1_10 C2_10 C3_10 -173.4(4) . . . . ?
C6_10 C1_10 C2_10 C7_10 -179.8(4) . . . . ?
N2_7 C1_10 C2_10 C7_10 8.4(6) . . . . ?
C1_10 C2_10 C3_10 C4_10 -1.2(7) . . . . ?
C7_10 C2_10 C3_10 C4_10 176.9(4) . . . . ?
C2_10 C3_10 C4_10 C5_10 2.1(7) . . . . ?
C3_10 C4_10 C5_10 C6_10 -0.1(8) . . . . ?
C2_10 C1_10 C6_10 C5_10 3.4(6) . . . . ?
N2_7 C1_10 C6_10 C5_10 175.1(4) . . . . ?
C2_10 C1_10 C6_10 C9_10 -176.3(4) . . . . ?
N2_7 C1_10 C6_10 C9_10 -4.5(6) . . . . ?
C4_10 C5_10 C6_10 C1_10 -2.5(7) . . . . ?
C4_10 C5_10 C6_10 C9_10 177.2(5) . . . . ?
C3_10 C2_10 C7_10 C8_10 17.6(6) . . . . ?
C1_10 C2_10 C7_10 C8_10 -164.3(4) . . . . ?
C1_10 C6_10 C9_10 C10_10 110.9(6) . . . . ?
C5_10 C6_10 C9_10 C10_10 -68.8(7) . . . . ?
C1_7 N5_7 C1_11 C2_11 -76.5(7) . . . . ?
C4_7 N5_7 C1_11 C2_11 87.2(6) . . . . ?
C1_7 N5_7 C1_11 C6_11 112.5(6) . . . . ?
C4_7 N5_7 C1_11 C6_11 -83.7(6) . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
N5_7 C1_11 C2_11 C3_11 -171.0(8) . . . . ?
C6_11 C1_11 C2_11 C7_11 176.8(7) . . . . ?
N5_7 C1_11 C2_11 C7_11 5.8(7) . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C7_11 C2_11 C3_11 C4_11 -176.8(7) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C9_11 -178.5(7) . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
N5_7 C1_11 C6_11 C5_11 170.8(8) . . . . ?
C2_11 C1_11 C6_11 C9_11 178.4(7) . . . . ?
N5_7 C1_11 C6_11 C9_11 -10.8(8) . . . . ?
C3_11 C2_11 C7_11 C8_11 -2.3(10) . . . . ?
C1_11 C2_11 C7_11 C8_11 -179.1(6) . . . . ?
C5_11 C6_11 C9_11 C10_11 -70.3(10) . . . . ?
C1_11 C6_11 C9_11 C10_11 111.2(9) . . . . ?
C1_7 N5_7 C1_111 C2_111 -79.7(17) . . . . ?
C4_7 N5_7 C1_111 C2_111 91.2(13) . . . . ?
C1_7 N5_7 C1_111 C6_111 106.1(12) . . . . ?
C4_7 N5_7 C1_111 C6_111 -83.0(12) . . . . ?
C6_111 C1_111 C2_111 C3_111 0.0 . . . . ?
N5_7 C1_111 C2_111 C3_111 -174(2) . . . . ?
C6_111 C1_111 C2_111 C7_111 175.1(17) . . . . ?
N5_7 C1_111 C2_111 C7_111 1.1(18) . . . . ?
C1_111 C2_111 C3_111 C4_111 0.0 . . . . ?
C7_111 C2_111 C3_111 C4_111 -174.8(18) . . . . ?
C2_111 C3_111 C4_111 C5_111 0.0 . . . . ?
C3_111 C4_111 C5_111 C6_111 0.0 . . . . ?
C4_111 C5_111 C6_111 C1_111 0.0 . . . . ?
C4_111 C5_111 C6_111 C9_111 177.9(17) . . . . ?
C2_111 C1_111 C6_111 C5_111 0.0 . . . . ?
N5_7 C1_111 C6_111 C5_111 174.3(19) . . . . ?
C2_111 C1_111 C6_111 C9_111 -178(2) . . . . ?
N5_7 C1_111 C6_111 C9_111 -3.2(19) . . . . ?
C3_111 C2_111 C7_111 C8_111 -2(3) . . . . ?
C1_111 C2_111 C7_111 C8_111 -177.0(16) . . . . ?
C5_111 C6_111 C9_111 C10_111 -29(3) . . . . ?
C1_111 C6_111 C9_111 C10_111 148(2) . . . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2290302'
loop_
_audit_author_name
_audit_author_address
'Dario Duwe'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3e (K.Radacki, 2005-22)'
_audit_creation_date             2022-07-13
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         '2(C51 H65 Au B2 Br N5), C7 H8'
_chemical_formula_sum            'C109 H138 Au2 B4 Br2 N10'
_chemical_formula_weight         2185.28
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   12.547(6)
_cell_length_b                   18.489(8)
_cell_length_c                   21.362(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.295(13)
_cell_angle_gamma                90
_cell_volume                     4947(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.228
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   
;
 Incident beam scaling, empirical absorption correction using spherical 
 harmonics, and outlier rejection was employed as implemented in SADABS. 
 Additional spherical absorption correction with mu*r value set to 0.2 was 
 applied.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 700).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0720
1.00 -1.00 -1.00 0.1230
-1.00 0.00 -1.00 0.0630
1.00 0.00 1.00 0.1810
-1.00 1.00 0.00 0.0770
0.00 -1.00 -1.00 0.0690
0.00 1.00 1.00 0.1140
-1.00 1.00 -1.00 0.0860
1.00 -1.00 1.00 0.1680
0.00 -1.00 0.00 0.1510
0.00 1.00 0.00 0.1400
1.00 1.00 -1.00 0.1770
-1.00 -1.00 1.00 0.1460
0.00 0.00 -1.00 0.0710

_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.476
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Nonius FR-591'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
;
 Sparks R.A., Computational Crystallography p1-18 (Clarendon Press, 1982)
;
_diffrn_orient_matrix_UB_11      -0,0721104
_diffrn_orient_matrix_UB_12      0,0171465
_diffrn_orient_matrix_UB_13      0,0110977
_diffrn_orient_matrix_UB_21      -0,0102706
_diffrn_orient_matrix_UB_22      -0,0455928
_diffrn_orient_matrix_UB_23      0,0241072
_diffrn_orient_matrix_UB_31      0,0326734
_diffrn_orient_matrix_UB_32      0,0235107
_diffrn_orient_matrix_UB_33      0,0386559
_diffrn_detector                 CCD
_diffrn_detector_type            Apex2
_diffrn_detector_area_resol_mean 4.166
_diffrn_reflns_number            73717
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_full        25.451
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_standards_number         0
_reflns_number_total             9121
_reflns_number_gt                7235
_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. _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.
;

_computing_data_collection       'BIS 2011.8 / APEX4 ver. 2021.10 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The displacement parameters of atoms C1_2 and C1_12 were constrained to the 
 same value with EADP keyword. The coordinates of atoms C1_2 and C1_12 were 
 constrained to the same value. The displacement parameters of atoms C1_2 to 
 C6_12, C1_9 to C2_19, C1_10 to C2_110, BR4_11 to BR4_111 and C1_13 to C7_13 
 were restrained to the same value with similarity restraint SIMU. The Uii 
 displacement parameters of atoms BR4_11 and BR4_111 were restrained with 
 ISOR keyword to approximate isotropic behavior. The distances between atoms 
 C1_9 and C38_1, C1_19 and C38_1, C1_9 and C2_9, C1_19 and C2_19 were 
 restrained during refinement to the same value. The 1--2 and 1--3 distances 
 in pyr residue were restrained to the same values with SAME.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0248P)²+12.8613P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9121
_refine_ls_number_parameters     662
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.103
_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_
_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
B1_1 B 0.5399(3) 0.6977(2) 0.7773(2) 0.0194(11) Uani 1 1 d . . . . .
B2_1 B 0.5021(4) 0.6475(3) 0.7166(2) 0.0202(11) Uani 1 1 d . . . . .
H2_1 H 0.496(3) 0.675(2) 0.674(2) 0.018(11) Uiso 1 1 d . . . . .
Au3_1 Au 0.67208(2) 0.62924(2) 0.74221(2) 0.02426(6) Uani 1 1 d . . . . .
C5_1 C 0.5514(3) 0.7806(2) 0.7562(2) 0.0190(9) Uani 1 1 d . . . . .
N6_1 N 0.6219(3) 0.81170(18) 0.71985(17) 0.0234(8) Uani 1 1 d . . . . .
C7_1 C 0.6018(5) 0.8894(3) 0.7098(3) 0.0551(19) Uani 1 1 d . . . . .
H7A_1 H 0.590675 0.900662 0.664623 0.066 Uiso 1 1 calc R U . . .
H7AB_1 H 0.661780 0.918892 0.727949 0.066 Uiso 1 1 calc R U . . .
C8_1 C 0.5008(4) 0.9026(2) 0.7440(3) 0.0354(12) Uani 1 1 d . . . . .
H8A_1 H 0.512051 0.940103 0.776807 0.042 Uiso 1 1 calc R U . . .
H8AB_1 H 0.440859 0.917369 0.714584 0.042 Uiso 1 1 calc R U . . .
N9_1 N 0.4811(3) 0.83126(18) 0.77169(18) 0.0273(9) Uani 1 1 d . . . . .
C10_1 C 0.7211(3) 0.7850(2) 0.6980(2) 0.0252(10) Uani 1 1 d . . . . .
C11_1 C 0.7267(4) 0.7719(2) 0.6342(2) 0.0329(12) Uani 1 1 d . . . . .
C12_1 C 0.8253(4) 0.7538(3) 0.6123(3) 0.0468(15) Uani 1 1 d . . . . .
H12_1 H 0.830801 0.745020 0.568775 0.056 Uiso 1 1 calc R U . . .
C13_1 C 0.9141(5) 0.7484(3) 0.6516(4) 0.0552(18) Uani 1 1 d . . . . .
H13_1 H 0.980412 0.735018 0.635522 0.066 Uiso 1 1 calc R U . . .
C14_1 C 0.9080(4) 0.7621(3) 0.7142(4) 0.0509(17) Uani 1 1 d . . . . .
H14_1 H 0.970706 0.758513 0.741087 0.061 Uiso 1 1 calc R U . . .
C15_1 C 0.8109(4) 0.7815(3) 0.7398(3) 0.0346(12) Uani 1 1 d . . . . .
C16_1 C 0.3854(3) 0.8190(2) 0.8034(2) 0.0218(10) Uani 1 1 d . . . . .
C17_1 C 0.3830(3) 0.8367(2) 0.8665(2) 0.0223(10) Uani 1 1 d . . . . .
C18_1 C 0.2903(3) 0.8229(2) 0.8969(2) 0.0288(11) Uani 1 1 d . . . . .
H18_1 H 0.287040 0.835047 0.939990 0.035 Uiso 1 1 calc R U . . .
C19_1 C 0.2031(4) 0.7921(3) 0.8655(3) 0.0345(12) Uani 1 1 d . . . . .
H19_1 H 0.141137 0.781270 0.887286 0.041 Uiso 1 1 calc R U . . .
C20_1 C 0.2056(3) 0.7769(2) 0.8026(3) 0.0338(12) Uani 1 1 d . . . . .
H20_1 H 0.144387 0.756327 0.781276 0.041 Uiso 1 1 calc R U . . .
C21_1 C 0.2955(4) 0.7911(2) 0.7696(2) 0.0287(11) Uani 1 1 d . . . . .
C22_1 C 0.4599(3) 0.5667(2) 0.7063(2) 0.0235(10) Uani 1 1 d . . . . .
N23_1 N 0.4404(3) 0.51363(19) 0.74623(18) 0.0264(9) Uani 1 1 d . . . . .
C24_1 C 0.4113(4) 0.4448(3) 0.7151(2) 0.0361(13) Uani 1 1 d . . . . .
H24A_1 H 0.338195 0.429781 0.724417 0.043 Uiso 1 1 calc R U . . .
H24B_1 H 0.462053 0.405945 0.728309 0.043 Uiso 1 1 calc R U . . .
C25_1 C 0.4183(4) 0.4625(3) 0.6462(2) 0.0408(14) Uani 1 1 d . . . . .
H25A_1 H 0.474412 0.433484 0.627214 0.049 Uiso 1 1 calc R U . . .
H25B_1 H 0.349194 0.453926 0.622580 0.049 Uiso 1 1 calc R U . . .
N26_1 N 0.4458(3) 0.5399(2) 0.64737(18) 0.0312(10) Uani 1 1 d . . . . .
C27_1 C 0.4187(4) 0.5161(2) 0.8117(2) 0.0250(10) Uani 1 1 d . . . . .
C28_1 C 0.4937(4) 0.4871(2) 0.8551(2) 0.0297(11) Uani 1 1 d . . . . .
C29_1 C 0.4615(4) 0.4774(3) 0.9160(2) 0.0366(12) Uani 1 1 d . . . . .
H29_1 H 0.510209 0.457690 0.947117 0.044 Uiso 1 1 calc R U . . .
C30_1 C 0.3601(4) 0.4961(3) 0.9317(3) 0.0388(13) Uani 1 1 d . . . . .
H30_1 H 0.339097 0.487544 0.973083 0.047 Uiso 1 1 calc R U . . .
C31_1 C 0.2886(4) 0.5270(3) 0.8880(2) 0.0362(12) Uani 1 1 d . . . . .
H31_1 H 0.219904 0.541057 0.900071 0.043 Uiso 1 1 calc R U . . .
C32_1 C 0.3162(4) 0.5377(2) 0.8267(2) 0.0282(11) Uani 1 1 d . . . . .
C33_1 C 0.4518(5) 0.5787(3) 0.5892(2) 0.0419(14) Uani 1 1 d . . . . .
C34_1 C 0.3590(5) 0.6111(3) 0.5637(2) 0.0471(15) Uani 1 1 d . . . . .
C35_1 C 0.3649(6) 0.6479(4) 0.5072(3) 0.065(2) Uani 1 1 d . . . . .
H35_1 H 0.303065 0.671004 0.488956 0.078 Uiso 1 1 calc R U . . .
C36_1 C 0.4573(7) 0.6513(4) 0.4780(3) 0.078(2) Uani 1 1 d . . . . .
H36_1 H 0.460010 0.678585 0.440431 0.093 Uiso 1 1 calc R U . . .
C37_1 C 0.5477(6) 0.6162(4) 0.5014(3) 0.069(2) Uani 1 1 d . . . . .
H37_1 H 0.610920 0.617774 0.478954 0.083 Uiso 1 1 calc R U . . .
C38_1 C 0.5471(5) 0.5774(3) 0.5590(3) 0.0542(18) Uani 1 1 d D . . . .
C1_2 C 0.5401(3) 0.6889(2) 0.8517(2) 0.0236(8) Uani 0.86(2) 1 d D U P A 1
C2_2 N 0.6336(4) 0.6978(3) 0.8855(2) 0.0275(11) Uani 0.86(2) 1 d D U P A 1
C3_2 C 0.6341(6) 0.6925(4) 0.9477(3) 0.0313(12) Uani 0.86(2) 1 d D U P A 1
H3_2 H 0.700725 0.697847 0.970628 0.038 Uiso 0.86(2) 1 calc R U P A 1
C4_2 C 0.5451(7) 0.6798(4) 0.9816(3) 0.0313(12) Uani 0.86(2) 1 d D U P A 1
H4_2 H 0.550051 0.678030 1.026145 0.038 Uiso 0.86(2) 1 calc R U P A 1
C5_2 C 0.4496(6) 0.6698(4) 0.9482(3) 0.0281(11) Uani 0.86(2) 1 d D U P A 1
H5_2 H 0.386574 0.659724 0.969139 0.034 Uiso 0.86(2) 1 calc R U P A 1
C6_2 C 0.4464(6) 0.6746(7) 0.8827(3) 0.0268(10) Uani 0.86(2) 1 d D U P A 1
H6_2 H 0.380552 0.668105 0.859100 0.032 Uiso 0.86(2) 1 calc R U P A 1
C1_12 C 0.5401(3) 0.6889(2) 0.8517(2) 0.0236(8) Uani 0.14(2) 1 d D U P A 2
N2_12 N 0.4597(18) 0.673(4) 0.8890(10) 0.0263(14) Uani 0.14(2) 1 d D U P A 2
C3_12 C 0.482(3) 0.668(3) 0.9508(8) 0.0287(14) Uani 0.14(2) 1 d D U P A 2
H3_12 H 0.425059 0.656154 0.976501 0.034 Uiso 0.14(2) 1 calc R U P A 2
C4_12 C 0.582(3) 0.680(2) 0.9798(8) 0.0295(16) Uani 0.14(2) 1 d D U P A 2
H4_12 H 0.598710 0.665426 1.021943 0.035 Uiso 0.14(2) 1 calc R U P A 2
C5_12 C 0.656(2) 0.713(2) 0.9444(11) 0.0295(16) Uani 0.14(2) 1 d D U P A 2
H5_12 H 0.718809 0.733348 0.963823 0.035 Uiso 0.14(2) 1 calc R U P A 2
C6_12 C 0.6372(19) 0.715(3) 0.8792(11) 0.0266(15) Uani 0.14(2) 1 d D U P A 2
H6_12 H 0.689774 0.734537 0.853653 0.032 Uiso 0.14(2) 1 calc R U P A 2
C1_3 C 0.6297(5) 0.7750(3) 0.5898(2) 0.0474(15) Uani 1 1 d . . . . .
H1A_3 H 0.573055 0.801714 0.610489 0.057 Uiso 1 1 calc R U . . .
H1AB_3 H 0.603728 0.725038 0.582287 0.057 Uiso 1 1 calc R U . . .
C2_3 C 0.6455(5) 0.8102(3) 0.5270(3) 0.0528(16) Uani 1 1 d . . . . .
H2A_3 H 0.578362 0.808654 0.501258 0.079 Uiso 1 1 calc R U . . .
H2B_3 H 0.700826 0.784002 0.505643 0.079 Uiso 1 1 calc R U . . .
H2C_3 H 0.667597 0.860580 0.533500 0.079 Uiso 1 1 calc R U . . .
C1_4 C 0.4778(4) 0.8686(3) 0.9033(2) 0.0325(11) Uani 1 1 d . . . . .
H1A_4 H 0.542050 0.863116 0.878868 0.039 Uiso 1 1 calc R U . . .
H1AB_4 H 0.490233 0.841320 0.942942 0.039 Uiso 1 1 calc R U . . .
C2_4 C 0.4623(4) 0.9485(3) 0.9184(3) 0.0480(15) Uani 1 1 d . . . . .
H2A_4 H 0.525361 0.966581 0.942658 0.072 Uiso 1 1 calc R U . . .
H2B_4 H 0.399168 0.954134 0.942908 0.072 Uiso 1 1 calc R U . . .
H2C_4 H 0.452345 0.975953 0.879257 0.072 Uiso 1 1 calc R U . . .
C1_5 C 0.2923(5) 0.7761(3) 0.7002(2) 0.0450(15) Uani 1 1 d . . . . .
H1A_5 H 0.366329 0.775700 0.686396 0.054 Uiso 1 1 calc R U . . .
H1AB_5 H 0.261778 0.727364 0.692340 0.054 Uiso 1 1 calc R U . . .
C2_5 C 0.2282(4) 0.8301(3) 0.6612(3) 0.0464(14) Uani 1 1 d . . . . .
H2A_5 H 0.229993 0.817265 0.616795 0.070 Uiso 1 1 calc R U . . .
H2B_5 H 0.258709 0.878517 0.667947 0.070 Uiso 1 1 calc R U . . .
H2C_5 H 0.154185 0.829876 0.673539 0.070 Uiso 1 1 calc R U . . .
C1_6 C 0.6035(4) 0.4662(3) 0.8373(2) 0.0344(12) Uani 1 1 d . . . . .
H1A_6 H 0.616773 0.488028 0.796172 0.041 Uiso 1 1 calc R U . . .
H1AB_6 H 0.606521 0.412973 0.832521 0.041 Uiso 1 1 calc R U . . .
C2_6 C 0.6911(4) 0.4897(4) 0.8847(3) 0.0616(19) Uani 1 1 d . . . . .
H2A_6 H 0.760712 0.482205 0.867177 0.092 Uiso 1 1 calc R U . . .
H2B_6 H 0.686999 0.461014 0.923061 0.092 Uiso 1 1 calc R U . . .
H2C_6 H 0.682144 0.541033 0.894477 0.092 Uiso 1 1 calc R U . . .
C1_7 C 0.2414(4) 0.5710(3) 0.7775(2) 0.0358(12) Uani 1 1 d . . . . .
H1A_7 H 0.232963 0.536878 0.741838 0.043 Uiso 1 1 calc R U . . .
H1AB_7 H 0.275064 0.615402 0.761973 0.043 Uiso 1 1 calc R U . . .
C2_7 C 0.1312(4) 0.5904(3) 0.7979(3) 0.0444(14) Uani 1 1 d . . . . .
H2A_7 H 0.091384 0.615778 0.763694 0.067 Uiso 1 1 calc R U . . .
H2B_7 H 0.137944 0.621880 0.834827 0.067 Uiso 1 1 calc R U . . .
H2C_7 H 0.092937 0.546200 0.808300 0.067 Uiso 1 1 calc R U . . .
C1_8 C 0.2581(5) 0.6060(3) 0.5978(3) 0.0502(15) Uani 1 1 d . . . . .
H1A_8 H 0.270160 0.630248 0.638871 0.060 Uiso 1 1 calc R U . . .
H1AB_8 H 0.244016 0.554297 0.606054 0.060 Uiso 1 1 calc R U . . .
C2_8 C 0.1588(6) 0.6382(4) 0.5649(4) 0.074(2) Uani 1 1 d . . . . .
H2A_8 H 0.097540 0.630429 0.590546 0.111 Uiso 1 1 calc R U . . .
H2B_8 H 0.145421 0.614897 0.524022 0.111 Uiso 1 1 calc R U . . .
H2C_8 H 0.169296 0.690263 0.558909 0.111 Uiso 1 1 calc R U . . .
C1_9 C 0.6399(7) 0.5376(9) 0.5891(7) 0.062(3) Uani 0.823(19) 1 d D U P B 1
H1A_9 H 0.624476 0.485060 0.588331 0.074 Uiso 0.823(19) 1 calc R U P B 1
H1B_9 H 0.650307 0.552689 0.633522 0.074 Uiso 0.823(19) 1 calc R U P B 1
C2_9 C 0.7450(8) 0.5523(6) 0.5548(5) 0.065(3) Uani 0.823(19) 1 d D U P B 1
H2A_9 H 0.736662 0.534231 0.511645 0.098 Uiso 0.823(19) 1 calc R U P B 1
H2B_9 H 0.804877 0.527470 0.577018 0.098 Uiso 0.823(19) 1 calc R U P B 1
H2C_9 H 0.759062 0.604442 0.554200 0.098 Uiso 0.823(19) 1 calc R U P B 1
C1_19 C 0.650(3) 0.542(5) 0.579(4) 0.062(3) Uani 0.177(19) 1 d D U P B 2
H1A_19 H 0.625836 0.492097 0.569228 0.074 Uiso 0.177(19) 1 calc R U P B 2
H1B_19 H 0.641338 0.546427 0.624420 0.074 Uiso 0.177(19) 1 calc R U P B 2
C2_19 C 0.772(2) 0.523(3) 0.586(2) 0.063(4) Uani 0.177(19) 1 d D U P B 2
H2A_19 H 0.800073 0.517648 0.543825 0.095 Uiso 0.177(19) 1 calc R U P B 2
H2B_19 H 0.781798 0.476737 0.608351 0.095 Uiso 0.177(19) 1 calc R U P B 2
H2C_19 H 0.811136 0.560978 0.608725 0.095 Uiso 0.177(19) 1 calc R U P B 2
C1_10 C 0.801(2) 0.8007(16) 0.8125(13) 0.042(3) Uani 0.543(9) 1 d . U P C 1
H1A_10 H 0.738580 0.774367 0.827623 0.051 Uiso 0.543(9) 1 calc R U P C 1
H1B_10 H 0.865179 0.782342 0.836367 0.051 Uiso 0.543(9) 1 calc R U P C 1
C2_10 C 0.7882(8) 0.8805(5) 0.8280(5) 0.043(2) Uani 0.543(9) 1 d . U P C 1
H2A_10 H 0.850156 0.907379 0.814451 0.064 Uiso 0.543(9) 1 calc R U P C 1
H2B_10 H 0.783261 0.886274 0.873347 0.064 Uiso 0.543(9) 1 calc R U P C 1
H2C_10 H 0.723148 0.899246 0.806175 0.064 Uiso 0.543(9) 1 calc R U P C 1
C1_110 C 0.813(3) 0.792(2) 0.8032(15) 0.041(3) Uani 0.457(9) 1 d . U P C 2
H1A_110 H 0.738659 0.787329 0.816561 0.050 Uiso 0.457(9) 1 calc R U P C 2
H1B_110 H 0.834929 0.843018 0.811741 0.050 Uiso 0.457(9) 1 calc R U P C 2
C2_110 C 0.8869(10) 0.7410(8) 0.8450(6) 0.055(3) Uani 0.457(9) 1 d . U P C 2
H2A_110 H 0.865378 0.690663 0.837663 0.082 Uiso 0.457(9) 1 calc R U P C 2
H2B_110 H 0.880533 0.753033 0.889354 0.082 Uiso 0.457(9) 1 calc R U P C 2
H2C_110 H 0.961167 0.747408 0.834173 0.082 Uiso 0.457(9) 1 calc R U P C 2
Br4_11 Br 0.84610(17) 0.56774(15) 0.7339(3) 0.0376(7) Uani 0.751(19) 1 d . U P
D 1
Br4_111 Br 0.8542(6) 0.5763(4) 0.7602(10) 0.037(2) Uani 0.249(19) 1 d . U P D 2
C1_13 C 0.1246(8) 0.3935(5) 1.0142(6) 0.111(5) Uiso 0.5 1 d G U P E -1
H1A_13 H 0.145853 0.375380 0.973628 0.167 Uiso 0.5 1 calc R U P E -1
H1B_13 H 0.188235 0.408676 1.039588 0.167 Uiso 0.5 1 calc R U P E -1
H1C_13 H 0.087836 0.355150 1.036076 0.167 Uiso 0.5 1 calc R U P E -1
C2_13 C 0.0508(6) 0.4571(4) 1.0038(4) 0.066(3) Uiso 0.5 1 d G U P E -1
C3_13 C 0.0087(6) 0.4932(4) 1.0540(3) 0.048(2) Uiso 0.5 1 d G U P E -1
H3_13 H 0.027493 0.477358 1.095498 0.058 Uiso 0.5 1 calc R U P E -1
C4_13 C -0.0593(7) 0.5512(4) 1.0451(4) 0.062(3) Uiso 0.5 1 d G U P E -1
H4_13 H -0.087027 0.574981 1.080024 0.074 Uiso 0.5 1 calc R U P E -1
C5_13 C -0.0872(6) 0.5746(4) 0.9845(5) 0.082(3) Uiso 0.5 1 d G U P E -1
H5_13 H -0.134344 0.614457 0.977850 0.098 Uiso 0.5 1 calc R U P E -1
C6_13 C -0.0461(7) 0.5397(5) 0.9340(4) 0.071(3) Uiso 0.5 1 d G U P E -1
H6_13 H -0.064800 0.555855 0.892636 0.085 Uiso 0.5 1 calc R U P E -1
C7_13 C 0.0219(7) 0.4815(4) 0.9434(3) 0.063(3) Uiso 0.5 1 d G U P E -1
H7_13 H 0.049270 0.457834 0.908287 0.076 Uiso 0.5 1 calc R U P E -1


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
B1_1 C1_12 1.598(7) . ?
B1_1 C1_2 1.598(7) . ?
B1_1 C5_1 1.606(6) . ?
B1_1 B2_1 1.641(7) . ?
B1_1 Au3_1 2.249(4) . ?
B2_1 C22_1 1.595(6) . ?
B2_1 Au3_1 2.198(5) . ?
B2_1 H2_1 1.04(4) . ?
Au3_1 Br4_11 2.477(2) . ?
Au3_1 Br4_111 2.496(7) . ?
C5_1 N9_1 1.340(5) . ?
C5_1 N6_1 1.340(5) . ?
N6_1 C10_1 1.441(5) . ?
N6_1 C7_1 1.472(6) . ?
C7_1 C8_1 1.518(6) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 N9_1 1.472(6) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
N9_1 C16_1 1.430(5) . ?
C10_1 C11_1 1.390(7) . ?
C10_1 C15_1 1.400(7) . ?
C11_1 C12_1 1.389(7) . ?
C11_1 C1_3 1.500(8) . ?
C12_1 C13_1 1.360(9) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.369(9) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.410(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C1_110 1.37(3) . ?
C15_1 C1_10 1.61(3) . ?
C16_1 C17_1 1.390(6) . ?
C16_1 C21_1 1.402(6) . ?
C17_1 C18_1 1.388(6) . ?
C17_1 C1_4 1.508(6) . ?
C18_1 C19_1 1.373(7) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.374(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.390(7) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C1_5 1.507(7) . ?
C22_1 N23_1 1.333(6) . ?
C22_1 N26_1 1.355(6) . ?
N23_1 C27_1 1.442(6) . ?
N23_1 C24_1 1.471(6) . ?
C24_1 C25_1 1.517(7) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 N26_1 1.471(6) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
N26_1 C33_1 1.441(6) . ?
C27_1 C28_1 1.389(7) . ?
C27_1 C32_1 1.401(6) . ?
C28_1 C29_1 1.397(7) . ?
C28_1 C1_6 1.500(6) . ?
C29_1 C30_1 1.378(7) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.380(7) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.388(7) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C1_7 1.500(7) . ?
C33_1 C38_1 1.391(7) . ?
C33_1 C34_1 1.392(8) . ?
C34_1 C35_1 1.391(8) . ?
C34_1 C1_8 1.498(8) . ?
C35_1 C36_1 1.349(10) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.376(11) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.425(9) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C1_9 1.492(10) . ?
C38_1 C1_19 1.492(11) . ?
C1_2 C2_2 1.352(7) . ?
C1_2 C6_2 1.408(8) . ?
C2_2 C3_2 1.332(7) . ?
C3_2 C4_2 1.385(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.372(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.399(8) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_12 N2_12 1.355(9) . ?
C1_12 C6_12 1.409(9) . ?
N2_12 C3_12 1.334(9) . ?
C3_12 C4_12 1.387(9) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.373(10) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.400(9) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_3 C2_3 1.514(7) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C1_4 C2_4 1.527(7) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C1_5 C2_5 1.503(7) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C1_6 C2_6 1.514(8) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C1_7 C2_7 1.517(6) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1AB_7 0.9900 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C1_8 C2_8 1.517(9) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1AB_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C1_9 C2_9 1.570(9) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C1_19 C2_19 1.570(10) . ?
C1_19 H1A_19 0.9900 . ?
C1_19 H1B_19 0.9900 . ?
C2_19 H2A_19 0.9800 . ?
C2_19 H2B_19 0.9800 . ?
C2_19 H2C_19 0.9800 . ?
C1_10 C2_10 1.52(3) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C1_110 C2_110 1.58(4) . ?
C1_110 H1A_110 0.9900 . ?
C1_110 H1B_110 0.9900 . ?
C2_110 H2A_110 0.9800 . ?
C2_110 H2B_110 0.9800 . ?
C2_110 H2C_110 0.9800 . ?
C1_13 C2_13 1.5058 . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C2_13 C3_13 1.3922 . ?
C2_13 C7_13 1.3946 . ?
C3_13 C4_13 1.3775 . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.3897 . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.3814 . ?
C5_13 H5_13 0.9500 . ?
C6_13 C7_13 1.3802 . ?
C6_13 H6_13 0.9500 . ?
C7_13 H7_13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_12 B1_1 C5_1 112.3(4) . . ?
C1_2 B1_1 C5_1 112.3(4) . . ?
C1_12 B1_1 B2_1 135.4(4) . . ?
C1_2 B1_1 B2_1 135.4(4) . . ?
C5_1 B1_1 B2_1 110.2(4) . . ?
C1_12 B1_1 Au3_1 108.4(3) . . ?
C1_2 B1_1 Au3_1 108.4(3) . . ?
C5_1 B1_1 Au3_1 111.4(3) . . ?
B2_1 B1_1 Au3_1 66.7(2) . . ?
C22_1 B2_1 B1_1 135.8(4) . . ?
C22_1 B2_1 Au3_1 101.5(3) . . ?
B1_1 B2_1 Au3_1 70.0(2) . . ?
C22_1 B2_1 H2_1 110(2) . . ?
B1_1 B2_1 H2_1 114(2) . . ?
Au3_1 B2_1 H2_1 108(2) . . ?
B2_1 Au3_1 B1_1 43.29(18) . . ?
B2_1 Au3_1 Br4_11 154.1(2) . . ?
B1_1 Au3_1 Br4_11 162.2(2) . . ?
B2_1 Au3_1 Br4_111 165.0(4) . . ?
B1_1 Au3_1 Br4_111 148.9(5) . . ?
N9_1 C5_1 N6_1 108.0(4) . . ?
N9_1 C5_1 B1_1 121.8(4) . . ?
N6_1 C5_1 B1_1 130.1(4) . . ?
C5_1 N6_1 C10_1 130.7(4) . . ?
C5_1 N6_1 C7_1 112.9(3) . . ?
C10_1 N6_1 C7_1 115.6(3) . . ?
N6_1 C7_1 C8_1 103.2(4) . . ?
N6_1 C7_1 H7A_1 111.1 . . ?
C8_1 C7_1 H7A_1 111.1 . . ?
N6_1 C7_1 H7AB_1 111.1 . . ?
C8_1 C7_1 H7AB_1 111.1 . . ?
H7A_1 C7_1 H7AB_1 109.1 . . ?
N9_1 C8_1 C7_1 102.3(4) . . ?
N9_1 C8_1 H8A_1 111.3 . . ?
C7_1 C8_1 H8A_1 111.3 . . ?
N9_1 C8_1 H8AB_1 111.3 . . ?
C7_1 C8_1 H8AB_1 111.3 . . ?
H8A_1 C8_1 H8AB_1 109.2 . . ?
C5_1 N9_1 C16_1 126.0(4) . . ?
C5_1 N9_1 C8_1 113.5(3) . . ?
C16_1 N9_1 C8_1 119.7(3) . . ?
C11_1 C10_1 C15_1 122.3(4) . . ?
C11_1 C10_1 N6_1 118.1(4) . . ?
C15_1 C10_1 N6_1 119.2(4) . . ?
C12_1 C11_1 C10_1 118.0(5) . . ?
C12_1 C11_1 C1_3 120.1(5) . . ?
C10_1 C11_1 C1_3 121.9(4) . . ?
C13_1 C12_1 C11_1 121.6(6) . . ?
C13_1 C12_1 H12_1 119.2 . . ?
C11_1 C12_1 H12_1 119.2 . . ?
C12_1 C13_1 C14_1 119.9(5) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C15_1 121.7(5) . . ?
C13_1 C14_1 H14_1 119.1 . . ?
C15_1 C14_1 H14_1 119.1 . . ?
C1_110 C15_1 C10_1 126.2(16) . . ?
C1_110 C15_1 C14_1 117.3(16) . . ?
C10_1 C15_1 C14_1 116.5(5) . . ?
C10_1 C15_1 C1_10 120.1(12) . . ?
C14_1 C15_1 C1_10 123.4(12) . . ?
C17_1 C16_1 C21_1 121.6(4) . . ?
C17_1 C16_1 N9_1 119.2(4) . . ?
C21_1 C16_1 N9_1 119.2(4) . . ?
C18_1 C17_1 C16_1 118.5(4) . . ?
C18_1 C17_1 C1_4 119.0(4) . . ?
C16_1 C17_1 C1_4 122.5(4) . . ?
C19_1 C18_1 C17_1 120.8(5) . . ?
C19_1 C18_1 H18_1 119.6 . . ?
C17_1 C18_1 H18_1 119.6 . . ?
C18_1 C19_1 C20_1 120.0(4) . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 121.5(4) . . ?
C19_1 C20_1 H20_1 119.3 . . ?
C21_1 C20_1 H20_1 119.3 . . ?
C20_1 C21_1 C16_1 117.5(4) . . ?
C20_1 C21_1 C1_5 119.3(5) . . ?
C16_1 C21_1 C1_5 123.3(5) . . ?
N23_1 C22_1 N26_1 107.8(4) . . ?
N23_1 C22_1 B2_1 132.2(4) . . ?
N26_1 C22_1 B2_1 119.8(4) . . ?
C22_1 N23_1 C27_1 130.5(4) . . ?
C22_1 N23_1 C24_1 113.4(4) . . ?
C27_1 N23_1 C24_1 114.2(3) . . ?
N23_1 C24_1 C25_1 103.0(4) . . ?
N23_1 C24_1 H24A_1 111.2 . . ?
C25_1 C24_1 H24A_1 111.2 . . ?
N23_1 C24_1 H24B_1 111.2 . . ?
C25_1 C24_1 H24B_1 111.2 . . ?
H24A_1 C24_1 H24B_1 109.1 . . ?
N26_1 C25_1 C24_1 102.6(4) . . ?
N26_1 C25_1 H25A_1 111.2 . . ?
C24_1 C25_1 H25A_1 111.2 . . ?
N26_1 C25_1 H25B_1 111.2 . . ?
C24_1 C25_1 H25B_1 111.2 . . ?
H25A_1 C25_1 H25B_1 109.2 . . ?
C22_1 N26_1 C33_1 127.4(4) . . ?
C22_1 N26_1 C25_1 113.0(4) . . ?
C33_1 N26_1 C25_1 119.6(4) . . ?
C28_1 C27_1 C32_1 123.6(4) . . ?
C28_1 C27_1 N23_1 118.4(4) . . ?
C32_1 C27_1 N23_1 117.2(4) . . ?
C27_1 C28_1 C29_1 116.6(4) . . ?
C27_1 C28_1 C1_6 121.9(4) . . ?
C29_1 C28_1 C1_6 121.5(5) . . ?
C30_1 C29_1 C28_1 121.1(5) . . ?
C30_1 C29_1 H29_1 119.5 . . ?
C28_1 C29_1 H29_1 119.5 . . ?
C29_1 C30_1 C31_1 120.8(5) . . ?
C29_1 C30_1 H30_1 119.6 . . ?
C31_1 C30_1 H30_1 119.6 . . ?
C30_1 C31_1 C32_1 120.6(5) . . ?
C30_1 C31_1 H31_1 119.7 . . ?
C32_1 C31_1 H31_1 119.7 . . ?
C31_1 C32_1 C27_1 117.2(5) . . ?
C31_1 C32_1 C1_7 122.7(4) . . ?
C27_1 C32_1 C1_7 120.2(4) . . ?
C38_1 C33_1 C34_1 123.3(6) . . ?
C38_1 C33_1 N26_1 118.7(6) . . ?
C34_1 C33_1 N26_1 117.8(5) . . ?
C35_1 C34_1 C33_1 117.6(6) . . ?
C35_1 C34_1 C1_8 122.7(6) . . ?
C33_1 C34_1 C1_8 119.6(5) . . ?
C36_1 C35_1 C34_1 121.0(8) . . ?
C36_1 C35_1 H35_1 119.5 . . ?
C34_1 C35_1 H35_1 119.5 . . ?
C35_1 C36_1 C37_1 121.5(7) . . ?
C35_1 C36_1 H36_1 119.3 . . ?
C37_1 C36_1 H36_1 119.3 . . ?
C36_1 C37_1 C38_1 120.4(6) . . ?
C36_1 C37_1 H37_1 119.8 . . ?
C38_1 C37_1 H37_1 119.8 . . ?
C33_1 C38_1 C37_1 116.0(7) . . ?
C33_1 C38_1 C1_9 118.6(6) . . ?
C37_1 C38_1 C1_9 125.3(6) . . ?
C33_1 C38_1 C1_19 129(3) . . ?
C37_1 C38_1 C1_19 115(3) . . ?
C2_2 C1_2 C6_2 119.6(4) . . ?
C2_2 C1_2 B1_1 118.1(4) . . ?
C6_2 C1_2 B1_1 122.3(4) . . ?
C3_2 C2_2 C1_2 118.6(5) . . ?
C2_2 C3_2 C4_2 125.2(6) . . ?
C2_2 C3_2 H3_2 117.4 . . ?
C4_2 C3_2 H3_2 117.4 . . ?
C5_2 C4_2 C3_2 117.1(5) . . ?
C5_2 C4_2 H4_2 121.4 . . ?
C3_2 C4_2 H4_2 121.4 . . ?
C4_2 C5_2 C6_2 119.1(5) . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C1_2 120.3(5) . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C1_2 C6_2 H6_2 119.8 . . ?
N2_12 C1_12 C6_12 119.0(8) . . ?
N2_12 C1_12 B1_1 130.6(10) . . ?
C6_12 C1_12 B1_1 109.4(11) . . ?
C3_12 N2_12 C1_12 118.5(9) . . ?
N2_12 C3_12 C4_12 124.3(9) . . ?
N2_12 C3_12 H3_12 117.9 . . ?
C4_12 C3_12 H3_12 117.9 . . ?
C5_12 C4_12 C3_12 116.5(9) . . ?
C5_12 C4_12 H4_12 121.7 . . ?
C3_12 C4_12 H4_12 121.7 . . ?
C4_12 C5_12 C6_12 118.8(9) . . ?
C4_12 C5_12 H5_12 120.6 . . ?
C6_12 C5_12 H5_12 120.6 . . ?
C5_12 C6_12 C1_12 119.7(9) . . ?
C5_12 C6_12 H6_12 120.1 . . ?
C1_12 C6_12 H6_12 120.1 . . ?
C11_1 C1_3 C2_3 115.7(5) . . ?
C11_1 C1_3 H1A_3 108.4 . . ?
C2_3 C1_3 H1A_3 108.4 . . ?
C11_1 C1_3 H1AB_3 108.4 . . ?
C2_3 C1_3 H1AB_3 108.4 . . ?
H1A_3 C1_3 H1AB_3 107.4 . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C17_1 C1_4 C2_4 112.5(4) . . ?
C17_1 C1_4 H1A_4 109.1 . . ?
C2_4 C1_4 H1A_4 109.1 . . ?
C17_1 C1_4 H1AB_4 109.1 . . ?
C2_4 C1_4 H1AB_4 109.1 . . ?
H1A_4 C1_4 H1AB_4 107.8 . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C2_5 C1_5 C21_1 113.9(4) . . ?
C2_5 C1_5 H1A_5 108.8 . . ?
C21_1 C1_5 H1A_5 108.8 . . ?
C2_5 C1_5 H1AB_5 108.8 . . ?
C21_1 C1_5 H1AB_5 108.8 . . ?
H1A_5 C1_5 H1AB_5 107.7 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C28_1 C1_6 C2_6 113.5(4) . . ?
C28_1 C1_6 H1A_6 108.9 . . ?
C2_6 C1_6 H1A_6 108.9 . . ?
C28_1 C1_6 H1AB_6 108.9 . . ?
C2_6 C1_6 H1AB_6 108.9 . . ?
H1A_6 C1_6 H1AB_6 107.7 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C32_1 C1_7 C2_7 116.1(4) . . ?
C32_1 C1_7 H1A_7 108.3 . . ?
C2_7 C1_7 H1A_7 108.3 . . ?
C32_1 C1_7 H1AB_7 108.3 . . ?
C2_7 C1_7 H1AB_7 108.3 . . ?
H1A_7 C1_7 H1AB_7 107.4 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C34_1 C1_8 C2_8 116.4(5) . . ?
C34_1 C1_8 H1A_8 108.2 . . ?
C2_8 C1_8 H1A_8 108.2 . . ?
C34_1 C1_8 H1AB_8 108.2 . . ?
C2_8 C1_8 H1AB_8 108.2 . . ?
H1A_8 C1_8 H1AB_8 107.3 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C38_1 C1_9 C2_9 111.6(9) . . ?
C38_1 C1_9 H1A_9 109.3 . . ?
C2_9 C1_9 H1A_9 109.3 . . ?
C38_1 C1_9 H1B_9 109.3 . . ?
C2_9 C1_9 H1B_9 109.3 . . ?
H1A_9 C1_9 H1B_9 108.0 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C38_1 C1_19 C2_19 162(6) . . ?
C38_1 C1_19 H1A_19 95.5 . . ?
C2_19 C1_19 H1A_19 95.5 . . ?
C38_1 C1_19 H1B_19 95.5 . . ?
C2_19 C1_19 H1B_19 95.5 . . ?
H1A_19 C1_19 H1B_19 103.3 . . ?
C1_19 C2_19 H2A_19 109.5 . . ?
C1_19 C2_19 H2B_19 109.5 . . ?
H2A_19 C2_19 H2B_19 109.5 . . ?
C1_19 C2_19 H2C_19 109.5 . . ?
H2A_19 C2_19 H2C_19 109.5 . . ?
H2B_19 C2_19 H2C_19 109.5 . . ?
C2_10 C1_10 C15_1 116(2) . . ?
C2_10 C1_10 H1A_10 108.3 . . ?
C15_1 C1_10 H1A_10 108.3 . . ?
C2_10 C1_10 H1B_10 108.3 . . ?
C15_1 C1_10 H1B_10 108.3 . . ?
H1A_10 C1_10 H1B_10 107.4 . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C15_1 C1_110 C2_110 117(2) . . ?
C15_1 C1_110 H1A_110 108.2 . . ?
C2_110 C1_110 H1A_110 108.2 . . ?
C15_1 C1_110 H1B_110 108.2 . . ?
C2_110 C1_110 H1B_110 108.2 . . ?
H1A_110 C1_110 H1B_110 107.3 . . ?
C1_110 C2_110 H2A_110 109.5 . . ?
C1_110 C2_110 H2B_110 109.5 . . ?
H2A_110 C2_110 H2B_110 109.5 . . ?
C1_110 C2_110 H2C_110 109.5 . . ?
H2A_110 C2_110 H2C_110 109.5 . . ?
H2B_110 C2_110 H2C_110 109.5 . . ?
C2_13 C1_13 H1A_13 109.5 . . ?
C2_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
C2_13 C1_13 H1C_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
C3_13 C2_13 C7_13 117.9 . . ?
C3_13 C2_13 C1_13 121.1 . . ?
C7_13 C2_13 C1_13 120.9 . . ?
C4_13 C3_13 C2_13 121.7 . . ?
C4_13 C3_13 H3_13 119.2 . . ?
C2_13 C3_13 H3_13 119.2 . . ?
C3_13 C4_13 C5_13 119.5 . . ?
C3_13 C4_13 H4_13 120.2 . . ?
C5_13 C4_13 H4_13 120.2 . . ?
C6_13 C5_13 C4_13 119.7 . . ?
C6_13 C5_13 H5_13 120.2 . . ?
C4_13 C5_13 H5_13 120.2 . . ?
C7_13 C6_13 C5_13 120.4 . . ?
C7_13 C6_13 H6_13 119.8 . . ?
C5_13 C6_13 H6_13 119.8 . . ?
C6_13 C7_13 C2_13 120.8 . . ?
C6_13 C7_13 H7_13 119.6 . . ?
C2_13 C7_13 H7_13 119.6 . . ?



####################################################################### 
# 
# 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_DaDu055_DaDu_autored_a
_database_code_depnum_ccdc_archive 'CCDC 2290303'
loop_
_audit_author_name
_audit_author_address
'Dario Duwe'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-01-27
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C51 H63 B2 Cl2 Cu2 N5'
_chemical_formula_sum            'C51 H63 B2 Cl2 Cu2 N5'
_chemical_formula_weight         965.66
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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                   18.1438(2)
_cell_length_b                   11.81800(10)
_cell_length_c                   23.6127(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.1500(10)
_cell_angle_gamma                90
_cell_volume                     4689.46(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45797
_cell_measurement_theta_min      2.6260
_cell_measurement_theta_max      74.9330

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the crystal 
 was immersed in a film of perfluoropolyether oil, mounted on a polyimide 
 loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0294
0 1 0 0.1577
0 1 1 0.1483
0 -1 -1 0.0302
0 -1 1 0.0287
-1 1 1 0.1755
-1 1 0 0.1851
1 -1 0 0.0719
1 -1 -1 0.0752
1 -1 -1 0.0787
0 0 1 0.0312
0 0 -1 0.0413
-1 0 1 0.1316
1 0 -1 0.1452
1 0 0 0.1435
-1 0 0 0.1293
-1 -1 1 0.0328
1 1 -1 0.0949
1 1 -1 0.0947
-1 -1 0 0.0362
1 1 0 0.0956

_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.846
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -126.00 -92.00   0.50    0.07    --  -79.50 -57.00 176.93   68
  2  ω   -120.00 -86.00   0.50    0.07    --  -74.00 -60.00 -88.02   68
  3  ω   -125.00 -91.00   0.50    0.07    --  -79.50 -60.00-108.84   68
  4  ω   -120.00 -86.00   0.50    0.07    --  -74.00 -59.00-104.13   68
  5  ω   -102.00 -67.00   0.50    0.07    --  -54.00 -52.00-179.03   70
  6  ω   -103.00 -68.00   0.50    0.07    --  -54.00 -50.00  29.92   70
  7  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -50.00  39.52   70
  8  ω   -111.00 -76.00   0.50    0.07    --  -62.00 -50.00  82.29   70
  9  ω    -95.00 -60.00   0.50    0.07    --  -46.00 -47.00 142.43   70
 10  ω   -107.00 -72.00   0.50    0.07    --  -58.00 -50.00 117.90   70
 11  ω   -126.00 -88.00   0.50    0.07    --  -79.50-131.00 117.87   76
 12  ω   -126.00 -91.00   0.50    0.07    --  -79.50-124.00 -17.19   70
 13  ω   -126.00 -88.00   0.50    0.07    --  -79.50-130.00-130.58   76
 14  ω   -125.00 -94.00   0.50    0.07    --  -79.50-118.00-176.96   62
 15  ω    -92.00 -34.00   0.50    0.07    --  -79.50 108.00  62.91  116
 16  ω    -97.00 -33.00   0.50    0.07    --  -79.50 115.00 173.14  128
 17  ω    -97.00 -33.00   0.50    0.07    --  -79.50 115.00  -0.65  128
 18  ω    -97.00 -32.00   0.50    0.07    --  -78.00 114.00 -31.65  130
 19  ω    -97.00 -33.00   0.50    0.07    --  -79.50 115.00 -90.99  128
 20  ω     94.00 128.00   0.50    0.07    --   82.00  60.00 -28.86   68
 21  ω    103.00 135.00   0.50    0.07    --   85.25  42.00 -52.09   64
 22  ω     98.00 136.00   0.50    0.07    --   85.25  43.00-105.12   76
 23  ω     99.00 124.00   0.50    0.07    --   85.25  46.00 -70.02   50
 24  ω     81.00 111.00   0.50    0.07    --   82.28  15.00 -90.00   60
 25  ω    109.00 135.00   0.50    0.07    --   85.25  22.00 -61.55   52
 26  ω    102.00 129.00   0.50    0.07    --   82.28  15.00   0.00   54
 27  ω     72.00 112.00   0.50    0.07    --   82.28  15.00 120.00   80
 28  ω     97.00 122.00   0.50    0.07    --   85.25  56.00 146.95   50
 29  ω    104.00 137.00   0.50    0.07    --   85.25  37.00 162.33   66
 30  ω     46.00 133.00   0.50    0.07    --   82.28  15.00  30.00  174
 31  ω     97.00 129.00   0.50    0.07    --   82.28  15.00-120.00   64
 32  ω     48.00  75.00   0.50    0.07    --   85.25 -79.00 -83.02   54
 33  ω     35.00 101.00   0.50    0.07    --   82.00-128.00-147.62  132
 34  ω     52.00 107.00   0.50    0.07    --   85.25-138.00  12.17  110
 35  ω     41.00 101.00   0.50    0.07    --   85.25-126.00  33.09  120
 36  ω     38.00  99.00   0.50    0.07    --   85.25-127.00  78.38  122
 37  ω     39.00  65.00   0.50    0.07    --   85.25-125.00 166.78   52
 38  ω     39.00  70.00   0.50    0.07    --   85.25-139.00 157.63   62
 39  ω     75.00 101.00   0.50    0.07    --   85.25-139.00 157.63   52
 40  ω     48.00  97.00   0.50    0.07    --   85.25-116.00 155.64   98
 41  ω     37.00  93.00   0.50    0.07    --   82.28-112.00 120.00  112
 42  ω     37.00  62.00   0.50    0.07    --   82.28-112.00  90.00   50
 43  ω     47.00  92.00   0.50    0.07    --   82.28-112.00  30.00   90
 44  ω     37.00  93.00   0.50    0.07    --   82.28-112.00   0.00  112
 45  ω     38.00  85.00   0.50    0.07    --   85.25-120.00-138.16   94
 46  ω     37.00  69.00   0.50    0.07    --   82.28-112.00-120.00   64
 47  ω     41.00  67.00   0.50    0.07    --   85.25-109.00-109.66   52
 48  ω     45.00  92.00   0.50    0.07    --   85.25 -96.00-126.73   94
 49  ω     40.00  90.00   0.50    0.07    --   82.28 -95.00-180.00  100
 50  ω     40.00  90.00   0.50    0.07    --   82.28 -95.00 -90.00  100
 51  ω     50.00  92.00   0.50    0.07    --   85.25 -95.00-141.52   84
 52  ω     16.00  66.00   0.50    0.07    --   58.57 -95.00 -60.00  100
 53  ω     43.00  93.00   0.50    0.07    --   85.25-101.00  68.40  100
 54  ω     43.00  90.00   0.50    0.07    --   82.28 -95.00  90.00   94
 55  ω     56.00  93.00   0.50    0.07    --   85.25 -97.00 178.50   74
 56  ω     55.00  92.00   0.50    0.07    --   85.25 -95.00 161.25   74
 57  ω     46.00  71.00   0.50    0.07    --   85.25 -83.00 134.14   50
 58  ω    100.00 132.00   0.50    0.07    --   85.25 137.00 135.28   64
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0862556000
_diffrn_orient_matrix_UB_12      -0.0170236000
_diffrn_orient_matrix_UB_13      0.0045588000
_diffrn_orient_matrix_UB_21      0.0119363000
_diffrn_orient_matrix_UB_22      0.1292212000
_diffrn_orient_matrix_UB_23      0.0022534000
_diffrn_orient_matrix_UB_31      0.0286829000
_diffrn_orient_matrix_UB_32      -0.0030241000
_diffrn_orient_matrix_UB_33      0.0702480000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            89216
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8530
_reflns_number_gt                7458
_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. _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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The displacement parameters of atoms of the residues PYR were restrained to 
 the same value with similarity restraint SIMU. The 1--2 and 1--3 distances 
 in PYR residues were restrained to the same values with SAME.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0566P)²+7.6209P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8530
_refine_ls_number_parameters     625
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.064
_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_
_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
B1_1 B 0.70139(19) 0.7354(3) 0.71019(14) 0.0319(7) Uani 1 1 d . . . . .
B2_1 B 0.78260(19) 0.7011(3) 0.77204(14) 0.0325(7) Uani 1 1 d . . . . .
H2_1 H 0.8035(19) 0.760(3) 0.8132(14) 0.040(9) Uiso 1 1 d . . . . .
Cu3_1 Cu 0.68002(3) 0.60188(5) 0.76316(2) 0.04634(15) Uani 1 1 d . . . . .
Cl4_1 Cl 0.64521(5) 0.46619(9) 0.81081(4) 0.0617(3) Uani 1 1 d . . . . .
Cu5_1 Cu 0.80608(2) 0.82040(4) 0.71442(2) 0.03441(13) Uani 1 1 d . . . . .
Cl6_1 Cl 0.87202(5) 0.93561(8) 0.68217(5) 0.0620(3) Uani 1 1 d . . . . .
C7_1 C 0.64840(16) 0.8454(3) 0.71026(11) 0.0321(6) Uani 1 1 d . . . . .
N8_1 N 0.65409(14) 0.9107(2) 0.75881(10) 0.0374(6) Uani 1 1 d . . . . .
C9_1 C 0.5974(2) 1.0048(3) 0.74301(13) 0.0465(8) Uani 1 1 d . . . . .
H9A_1 H 0.624872 1.077949 0.756776 0.056 Uiso 1 1 calc R U . . .
H9AB_1 H 0.556991 0.994560 0.761407 0.056 Uiso 1 1 calc R U . . .
C10_1 C 0.55972(19) 0.9987(3) 0.67359(12) 0.0394(7) Uani 1 1 d . . . . .
H10A_1 H 0.500964 0.995186 0.659010 0.047 Uiso 1 1 calc R U . . .
H10B_1 H 0.575297 1.064312 0.654518 0.047 Uiso 1 1 calc R U . . .
N11_1 N 0.59299(14) 0.8925(2) 0.66069(10) 0.0332(5) Uani 1 1 d . . . . .
C12_1 C 0.68677(17) 0.8805(3) 0.82285(12) 0.0408(7) Uani 1 1 d . . . . .
C13_1 C 0.6436(2) 0.8060(4) 0.84462(14) 0.0543(10) Uani 1 1 d . . . . .
C14_1 C 0.6747(3) 0.7808(5) 0.90697(15) 0.0695(13) Uani 1 1 d . . . . .
H14_1 H 0.648119 0.728480 0.923207 0.083 Uiso 1 1 calc R U . . .
C15_1 C 0.7441(3) 0.8319(4) 0.94504(15) 0.0703(13) Uani 1 1 d . . . . .
H15_1 H 0.764533 0.814207 0.987417 0.084 Uiso 1 1 calc R U . . .
C16_1 C 0.7841(2) 0.9074(4) 0.92320(14) 0.0547(10) Uani 1 1 d . . . . .
H16_1 H 0.831106 0.942367 0.950725 0.066 Uiso 1 1 calc R U . . .
C17_1 C 0.75685(18) 0.9337(3) 0.86096(13) 0.0412(7) Uani 1 1 d . . . . .
C18_1 C 0.5646(2) 0.7543(5) 0.80456(16) 0.0666(12) Uani 1 1 d . . . . .
H18A_1 H 0.553526 0.775028 0.761491 0.080 Uiso 1 1 calc R U . . .
H18B_1 H 0.569269 0.670920 0.807734 0.080 Uiso 1 1 calc R U . . .
C19_1 C 0.4983(2) 0.7889(5) 0.8196(2) 0.0815(15) Uani 1 1 d . . . . .
H19A_1 H 0.450208 0.749065 0.793207 0.122 Uiso 1 1 calc R U . . .
H19B_1 H 0.490320 0.870660 0.813475 0.122 Uiso 1 1 calc R U . . .
H19C_1 H 0.509002 0.770422 0.862473 0.122 Uiso 1 1 calc R U . . .
C20_1 C 0.80494(19) 1.0124(3) 0.83839(14) 0.0443(7) Uani 1 1 d . . . . .
H20A_1 H 0.781096 1.014418 0.793156 0.053 Uiso 1 1 calc R U . . .
H20B_1 H 0.859497 0.981671 0.850500 0.053 Uiso 1 1 calc R U . . .
C21_1 C 0.8101(2) 1.1333(4) 0.86259(19) 0.0623(11) Uani 1 1 d . . . . .
H21A_1 H 0.845535 1.177978 0.848628 0.093 Uiso 1 1 calc R U . . .
H21B_1 H 0.831163 1.132035 0.907393 0.093 Uiso 1 1 calc R U . . .
H21C_1 H 0.756956 1.167405 0.847283 0.093 Uiso 1 1 calc R U . . .
C22_1 C 0.55992(17) 0.8565(3) 0.59739(11) 0.0336(6) Uani 1 1 d . . . . .
C23_1 C 0.59167(18) 0.9021(3) 0.55682(12) 0.0358(7) Uani 1 1 d . . . . .
C24_1 C 0.5529(2) 0.8746(3) 0.49498(13) 0.0443(8) Uani 1 1 d . . . . .
H24_1 H 0.572832 0.902991 0.465870 0.053 Uiso 1 1 calc R U . . .
C25_1 C 0.4865(2) 0.8069(3) 0.47590(13) 0.0472(9) Uani 1 1 d . . . . .
H25_1 H 0.461629 0.788137 0.433808 0.057 Uiso 1 1 calc R U . . .
C26_1 C 0.45519(19) 0.7658(3) 0.51664(13) 0.0433(8) Uani 1 1 d . . . . .
H26_1 H 0.408821 0.719888 0.502276 0.052 Uiso 1 1 calc R U . . .
C27_1 C 0.49085(18) 0.7910(3) 0.57873(13) 0.0378(7) Uani 1 1 d . . . . .
C28_1 C 0.6635(2) 0.9771(3) 0.57951(14) 0.0440(8) Uani 1 1 d . . . . .
H28A_1 H 0.702836 0.942317 0.616831 0.053 Uiso 1 1 calc R U . . .
H28B_1 H 0.647518 1.050411 0.591632 0.053 Uiso 1 1 calc R U . . .
C29_1 C 0.7048(3) 1.0008(4) 0.53535(18) 0.0645(11) Uani 1 1 d . . . . .
H29A_1 H 0.750460 1.050870 0.554987 0.097 Uiso 1 1 calc R U . . .
H29B_1 H 0.667363 1.037406 0.498501 0.097 Uiso 1 1 calc R U . . .
H29C_1 H 0.723321 0.929466 0.524141 0.097 Uiso 1 1 calc R U . . .
C30_1 C 0.4572(2) 0.7489(4) 0.62438(15) 0.0502(9) Uani 1 1 d . . . . .
H30A_1 H 0.444220 0.815256 0.644496 0.060 Uiso 1 1 calc R U . . .
H30B_1 H 0.499071 0.705283 0.656334 0.060 Uiso 1 1 calc R U . . .
C31_1 C 0.3830(2) 0.6747(5) 0.59818(19) 0.0752(14) Uani 1 1 d . . . . .
H31A_1 H 0.364659 0.653969 0.630894 0.113 Uiso 1 1 calc R U . . .
H31B_1 H 0.395751 0.606027 0.580505 0.113 Uiso 1 1 calc R U . . .
H31C_1 H 0.340870 0.716639 0.566357 0.113 Uiso 1 1 calc R U . . .
C32_1 C 0.84461(16) 0.5992(3) 0.78844(12) 0.0322(6) Uani 1 1 d . . . . .
N33_1 N 0.85496(14) 0.5127(2) 0.75527(11) 0.0366(6) Uani 1 1 d . . . . .
C35_1 C 0.94130(18) 0.4784(3) 0.85572(13) 0.0390(7) Uani 1 1 d . . . . .
H35A_1 H 0.925147 0.424707 0.881116 0.047 Uiso 1 1 calc R U . . .
H35B_1 H 0.999308 0.491987 0.875243 0.047 Uiso 1 1 calc R U . . .
N36_1 N 0.89625(14) 0.5853(2) 0.84667(10) 0.0352(5) Uani 1 1 d . . . . .
C37_1 C 0.9187(2) 0.4347(4) 0.79122(15) 0.0621(11) Uani 1 1 d . . . . .
H37A_1 H 0.964372 0.438171 0.778034 0.075 Uiso 1 1 calc R U . . .
H37B_1 H 0.899108 0.355785 0.787578 0.075 Uiso 1 1 calc R U . . .
C38_1 C 0.82775(17) 0.4962(3) 0.68995(13) 0.0359(6) Uani 1 1 d . . . . .
C39_1 C 0.86727(19) 0.5525(3) 0.65780(14) 0.0388(7) Uani 1 1 d . . . . .
C40_1 C 0.8472(2) 0.5247(3) 0.59640(14) 0.0441(7) Uani 1 1 d . . . . .
H40_1 H 0.871569 0.564360 0.573032 0.053 Uiso 1 1 calc R U . . .
C41_1 C 0.7927(2) 0.4407(3) 0.56907(14) 0.0480(8) Uani 1 1 d . . . . .
H41_1 H 0.780065 0.422360 0.527284 0.058 Uiso 1 1 calc R U . . .
C42_1 C 0.7569(2) 0.3838(3) 0.60209(15) 0.0483(9) Uani 1 1 d . . . . .
H42_1 H 0.720017 0.325310 0.582824 0.058 Uiso 1 1 calc R U . . .
C43_1 C 0.77287(18) 0.4093(3) 0.66367(14) 0.0410(7) Uani 1 1 d . . . . .
C44_1 C 0.9318(2) 0.6382(4) 0.6865(2) 0.0693(13) Uani 1 1 d . . . . .
H44_1 H 0.923606 0.700363 0.709009 0.083 Uiso 1 1 calc R U . . .
C45_1 C 1.0053(3) 0.6236(5) 0.6791(2) 0.0838(17) Uani 1 1 d . . . . .
H45A_1 H 1.012527 0.561009 0.656507 0.101 Uiso 1 1 calc R U . . .
H45B_1 H 1.047173 0.676403 0.696752 0.101 Uiso 1 1 calc R U . . .
C46_1 C 0.7341(2) 0.3428(3) 0.69923(19) 0.0592(10) Uani 1 1 d . . . . .
H46A_1 H 0.756220 0.368361 0.742331 0.071 Uiso 1 1 calc R U . . .
H46B_1 H 0.676398 0.359924 0.682683 0.071 Uiso 1 1 calc R U . . .
C47_1 C 0.7447(4) 0.2179(4) 0.6978(3) 0.104(2) Uani 1 1 d . . . . .
H47A_1 H 0.718034 0.180803 0.721954 0.156 Uiso 1 1 calc R U . . .
H47B_1 H 0.801564 0.199687 0.715007 0.156 Uiso 1 1 calc R U . . .
H47C_1 H 0.721444 0.191179 0.655410 0.156 Uiso 1 1 calc R U . . .
C48_1 C 0.91353(17) 0.6580(3) 0.89895(13) 0.0409(7) Uani 1 1 d . . . . .
C49_1 C 0.88858(19) 0.6243(4) 0.94567(13) 0.0514(9) Uani 1 1 d . . . . .
C50_1 C 0.9175(2) 0.6871(5) 1.00008(15) 0.0679(13) Uani 1 1 d . . . . .
H50_1 H 0.902019 0.666344 1.032858 0.082 Uiso 1 1 calc R U . . .
C51_1 C 0.9674(2) 0.7773(5) 1.00726(16) 0.0715(13) Uani 1 1 d . . . . .
H51_1 H 0.987320 0.816850 1.045070 0.086 Uiso 1 1 calc R U . . .
C52_1 C 0.9891(2) 0.8114(4) 0.95934(16) 0.0583(10) Uani 1 1 d . . . . .
H52_1 H 1.022137 0.875991 0.964200 0.070 Uiso 1 1 calc R U . . .
C53_1 C 0.96320(18) 0.7522(3) 0.90445(14) 0.0429(7) Uani 1 1 d . . . . .
C54_1 C 0.8320(2) 0.5274(4) 0.93857(15) 0.0591(11) Uani 1 1 d . . . . .
H54A_1 H 0.816547 0.496164 0.896769 0.071 Uiso 1 1 calc R U . . .
H54B_1 H 0.783246 0.556701 0.942788 0.071 Uiso 1 1 calc R U . . .
C55_1 C 0.8656(2) 0.4315(4) 0.98455(17) 0.0694(13) Uani 1 1 d . . . . .
H55A_1 H 0.826201 0.370603 0.975936 0.104 Uiso 1 1 calc R U . . .
H55B_1 H 0.877718 0.460210 1.026044 0.104 Uiso 1 1 calc R U . . .
H55C_1 H 0.914293 0.402301 0.981180 0.104 Uiso 1 1 calc R U . . .
C56_1 C 0.99018(19) 0.7892(3) 0.85409(14) 0.0435(7) Uani 1 1 d . . . . .
H56A_1 H 1.004815 0.870330 0.859907 0.052 Uiso 1 1 calc R U . . .
H56B_1 H 0.944989 0.781602 0.814378 0.052 Uiso 1 1 calc R U . . .
C57_1 C 1.0601(2) 0.7232(3) 0.85134(16) 0.0463(8) Uani 1 1 d . . . . .
H57A_1 H 1.076895 0.755944 0.820022 0.069 Uiso 1 1 calc R U . . .
H57B_1 H 1.044369 0.644127 0.841022 0.069 Uiso 1 1 calc R U . . .
H57C_1 H 1.104240 0.726544 0.891174 0.069 Uiso 1 1 calc R U . . .
C1_2 C 0.6667(5) 0.6596(9) 0.6478(4) 0.0324(12) Uani 0.631(6) 1 d D U P A 1
N1_2 N 0.6172(3) 0.5768(4) 0.6515(2) 0.0368(9) Uani 0.631(6) 1 d D U P A 1
C2_2 C 0.6834(4) 0.6722(5) 0.5945(3) 0.0304(10) Uani 0.631(6) 1 d D U P A 1
H2_2 H 0.720478 0.727662 0.592855 0.037 Uiso 0.631(6) 1 calc R U P A 1
C3_2 C 0.6455(3) 0.6035(5) 0.5447(2) 0.0335(10) Uani 0.631(6) 1 d D U P A 1
H3_2 H 0.655341 0.611480 0.508167 0.040 Uiso 0.631(6) 1 calc R U P A 1
C4_2 C 0.5926(3) 0.5222(5) 0.5494(3) 0.0385(12) Uani 0.631(6) 1 d D U P A 1
H4_2 H 0.564862 0.474783 0.515509 0.046 Uiso 0.631(6) 1 calc R U P A 1
C5_2 C 0.5806(3) 0.5109(5) 0.6030(3) 0.0406(11) Uani 0.631(6) 1 d D U P A 1
H5_2 H 0.545044 0.454116 0.605802 0.049 Uiso 0.631(6) 1 calc R U P A 1
C1_12 C 0.6553(10) 0.6591(16) 0.6543(6) 0.0324(15) Uani 0.369(6) 1 d D U P A 2
N1_12 N 0.6040(5) 0.5937(8) 0.6691(4) 0.0356(14) Uani 0.369(6) 1 d D U P A 2
C2_12 C 0.6622(6) 0.6506(9) 0.5974(5) 0.0326(14) Uani 0.369(6) 1 d D U P A 2
H2_12 H 0.697836 0.699005 0.588064 0.039 Uiso 0.369(6) 1 calc R U P A 2
C3_12 C 0.6172(6) 0.5720(9) 0.5544(4) 0.0360(13) Uani 0.369(6) 1 d D U P A 2
H3_12 H 0.620785 0.564608 0.515452 0.043 Uiso 0.369(6) 1 calc R U P A 2
C4_12 C 0.5667(6) 0.5048(8) 0.5722(5) 0.0395(15) Uani 0.369(6) 1 d D U P A 2
H4_12 H 0.535633 0.448785 0.544736 0.047 Uiso 0.369(6) 1 calc R U P A 2
C5_12 C 0.5600(6) 0.5163(8) 0.6283(4) 0.0417(15) Uani 0.369(6) 1 d D U P A 2
H5_12 H 0.524025 0.469391 0.638220 0.050 Uiso 0.369(6) 1 calc R U P A 2


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
B1_1 C1_12 1.556(14) . ?
B1_1 C7_1 1.618(5) . ?
B1_1 C1_2 1.634(9) . ?
B1_1 B2_1 1.687(4) . ?
B1_1 Cu5_1 2.118(3) . ?
B1_1 Cu3_1 2.137(3) . ?
B2_1 C32_1 1.593(4) . ?
B2_1 Cu5_1 2.111(3) . ?
B2_1 Cu3_1 2.142(3) . ?
B2_1 H2_1 1.14(3) . ?
Cu3_1 N1_12 2.129(8) . ?
Cu3_1 Cl4_1 2.1845(9) . ?
Cu3_1 N1_2 2.463(5) . ?
Cu3_1 C1_12 2.529(14) . ?
Cu5_1 Cl6_1 2.1336(9) . ?
C7_1 N11_1 1.343(3) . ?
C7_1 N8_1 1.353(4) . ?
N8_1 C12_1 1.446(3) . ?
N8_1 C9_1 1.465(4) . ?
C9_1 C10_1 1.521(4) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9AB_1 0.9900 . ?
C10_1 N11_1 1.473(4) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
N11_1 C22_1 1.449(3) . ?
C12_1 C13_1 1.399(5) . ?
C12_1 C17_1 1.400(4) . ?
C13_1 C14_1 1.396(5) . ?
C13_1 C18_1 1.516(5) . ?
C14_1 C15_1 1.379(6) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.368(6) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.398(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C20_1 1.504(5) . ?
C18_1 C19_1 1.437(6) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 C21_1 1.528(5) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 C27_1 1.396(5) . ?
C22_1 C23_1 1.399(4) . ?
C23_1 C24_1 1.399(4) . ?
C23_1 C28_1 1.498(5) . ?
C24_1 C25_1 1.374(5) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.377(5) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.393(4) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C30_1 1.509(4) . ?
C28_1 C29_1 1.522(4) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 C31_1 1.529(5) . ?
C30_1 H30A_1 0.9900 . ?
C30_1 H30B_1 0.9900 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 N33_1 1.344(4) . ?
C32_1 N36_1 1.350(3) . ?
N33_1 C38_1 1.444(4) . ?
N33_1 C37_1 1.472(4) . ?
C35_1 N36_1 1.476(4) . ?
C35_1 C37_1 1.511(4) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
N36_1 C48_1 1.439(4) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C38_1 C39_1 1.394(5) . ?
C38_1 C43_1 1.402(4) . ?
C39_1 C40_1 1.394(4) . ?
C39_1 C44_1 1.502(5) . ?
C40_1 C41_1 1.378(5) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.366(5) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.404(5) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C46_1 1.505(5) . ?
C44_1 C45_1 1.419(5) . ?
C44_1 H44_1 0.9500 . ?
C45_1 H45A_1 0.9500 . ?
C45_1 H45B_1 0.9500 . ?
C46_1 C47_1 1.490(6) . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C48_1 C49_1 1.399(5) . ?
C48_1 C53_1 1.407(5) . ?
C49_1 C50_1 1.403(5) . ?
C49_1 C54_1 1.505(6) . ?
C50_1 C51_1 1.368(7) . ?
C50_1 H50_1 0.9500 . ?
C51_1 C52_1 1.390(6) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.389(5) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C56_1 1.511(5) . ?
C54_1 C55_1 1.528(5) . ?
C54_1 H54A_1 0.9900 . ?
C54_1 H54B_1 0.9900 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 C57_1 1.511(5) . ?
C56_1 H56A_1 0.9900 . ?
C56_1 H56B_1 0.9900 . ?
C57_1 H57A_1 0.9800 . ?
C57_1 H57B_1 0.9800 . ?
C57_1 H57C_1 0.9800 . ?
C1_2 N1_2 1.354(8) . ?
C1_2 C2_2 1.409(7) . ?
N1_2 C5_2 1.337(7) . ?
C2_2 C3_2 1.380(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.392(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.369(9) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_12 N1_12 1.354(12) . ?
C1_12 C2_12 1.398(12) . ?
N1_12 C5_12 1.350(10) . ?
C2_12 C3_12 1.391(12) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.392(13) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.381(12) . ?
C4_12 H4_12 0.9500 . ?
C5_12 H5_12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_12 B1_1 C7_1 109.7(8) . . ?
C7_1 B1_1 C1_2 114.5(4) . . ?
C1_12 B1_1 B2_1 127.6(8) . . ?
C7_1 B1_1 B2_1 121.2(2) . . ?
C1_2 B1_1 B2_1 124.3(5) . . ?
C1_12 B1_1 Cu5_1 120.0(5) . . ?
C7_1 B1_1 Cu5_1 98.11(19) . . ?
C1_2 B1_1 Cu5_1 109.7(3) . . ?
B2_1 B1_1 Cu5_1 66.30(16) . . ?
C1_12 B1_1 Cu3_1 84.9(6) . . ?
C7_1 B1_1 Cu3_1 110.72(19) . . ?
C1_2 B1_1 Cu3_1 91.7(3) . . ?
B2_1 B1_1 Cu3_1 66.93(16) . . ?
Cu5_1 B1_1 Cu3_1 132.85(15) . . ?
C32_1 B2_1 B1_1 134.3(3) . . ?
C32_1 B2_1 Cu5_1 111.5(2) . . ?
B1_1 B2_1 Cu5_1 66.69(16) . . ?
C32_1 B2_1 Cu3_1 96.77(19) . . ?
B1_1 B2_1 Cu3_1 66.64(16) . . ?
Cu5_1 B2_1 Cu3_1 132.95(15) . . ?
C32_1 B2_1 H2_1 106.2(16) . . ?
B1_1 B2_1 H2_1 119.5(16) . . ?
Cu5_1 B2_1 H2_1 93.2(16) . . ?
Cu3_1 B2_1 H2_1 114.6(16) . . ?
N1_12 Cu3_1 B1_1 67.2(3) . . ?
N1_12 Cu3_1 B2_1 108.9(3) . . ?
B1_1 Cu3_1 B2_1 46.42(12) . . ?
N1_12 Cu3_1 Cl4_1 107.7(2) . . ?
B1_1 Cu3_1 Cl4_1 174.04(9) . . ?
B2_1 Cu3_1 Cl4_1 139.52(9) . . ?
B1_1 Cu3_1 N1_2 64.90(15) . . ?
B2_1 Cu3_1 N1_2 101.85(15) . . ?
Cl4_1 Cu3_1 N1_2 110.83(13) . . ?
N1_12 Cu3_1 C1_12 32.4(3) . . ?
B1_1 Cu3_1 C1_12 37.8(3) . . ?
B2_1 Cu3_1 C1_12 76.6(3) . . ?
Cl4_1 Cu3_1 C1_12 138.2(3) . . ?
B2_1 Cu5_1 B1_1 47.01(12) . . ?
B2_1 Cu5_1 Cl6_1 158.86(9) . . ?
B1_1 Cu5_1 Cl6_1 154.12(9) . . ?
N11_1 C7_1 N8_1 107.2(3) . . ?
N11_1 C7_1 B1_1 125.6(2) . . ?
N8_1 C7_1 B1_1 127.1(2) . . ?
C7_1 N8_1 C12_1 128.0(3) . . ?
C7_1 N8_1 C9_1 113.3(2) . . ?
C12_1 N8_1 C9_1 115.2(2) . . ?
N8_1 C9_1 C10_1 103.0(2) . . ?
N8_1 C9_1 H9A_1 111.2 . . ?
C10_1 C9_1 H9A_1 111.2 . . ?
N8_1 C9_1 H9AB_1 111.2 . . ?
C10_1 C9_1 H9AB_1 111.2 . . ?
H9A_1 C9_1 H9AB_1 109.1 . . ?
N11_1 C10_1 C9_1 102.2(2) . . ?
N11_1 C10_1 H10A_1 111.3 . . ?
C9_1 C10_1 H10A_1 111.3 . . ?
N11_1 C10_1 H10B_1 111.3 . . ?
C9_1 C10_1 H10B_1 111.3 . . ?
H10A_1 C10_1 H10B_1 109.2 . . ?
C7_1 N11_1 C22_1 131.4(3) . . ?
C7_1 N11_1 C10_1 113.8(2) . . ?
C22_1 N11_1 C10_1 114.9(2) . . ?
C13_1 C12_1 C17_1 123.0(3) . . ?
C13_1 C12_1 N8_1 118.3(3) . . ?
C17_1 C12_1 N8_1 118.4(3) . . ?
C14_1 C13_1 C12_1 117.5(3) . . ?
C14_1 C13_1 C18_1 118.9(3) . . ?
C12_1 C13_1 C18_1 123.5(3) . . ?
C15_1 C14_1 C13_1 120.1(4) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C14_1 121.5(3) . . ?
C16_1 C15_1 H15_1 119.2 . . ?
C14_1 C15_1 H15_1 119.2 . . ?
C15_1 C16_1 C17_1 120.9(3) . . ?
C15_1 C16_1 H16_1 119.5 . . ?
C17_1 C16_1 H16_1 119.5 . . ?
C16_1 C17_1 C12_1 116.8(3) . . ?
C16_1 C17_1 C20_1 119.2(3) . . ?
C12_1 C17_1 C20_1 123.9(3) . . ?
C19_1 C18_1 C13_1 114.5(4) . . ?
C19_1 C18_1 H18A_1 108.6 . . ?
C13_1 C18_1 H18A_1 108.6 . . ?
C19_1 C18_1 H18B_1 108.6 . . ?
C13_1 C18_1 H18B_1 108.6 . . ?
H18A_1 C18_1 H18B_1 107.6 . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C17_1 C20_1 C21_1 114.1(3) . . ?
C17_1 C20_1 H20A_1 108.7 . . ?
C21_1 C20_1 H20A_1 108.7 . . ?
C17_1 C20_1 H20B_1 108.7 . . ?
C21_1 C20_1 H20B_1 108.7 . . ?
H20A_1 C20_1 H20B_1 107.6 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C27_1 C22_1 C23_1 123.4(3) . . ?
C27_1 C22_1 N11_1 117.5(2) . . ?
C23_1 C22_1 N11_1 118.4(3) . . ?
C22_1 C23_1 C24_1 116.8(3) . . ?
C22_1 C23_1 C28_1 120.7(3) . . ?
C24_1 C23_1 C28_1 122.5(3) . . ?
C25_1 C24_1 C23_1 120.7(3) . . ?
C25_1 C24_1 H24_1 119.6 . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C24_1 C25_1 C26_1 121.2(3) . . ?
C24_1 C25_1 H25_1 119.4 . . ?
C26_1 C25_1 H25_1 119.4 . . ?
C25_1 C26_1 C27_1 120.7(3) . . ?
C25_1 C26_1 H26_1 119.7 . . ?
C27_1 C26_1 H26_1 119.7 . . ?
C26_1 C27_1 C22_1 117.1(3) . . ?
C26_1 C27_1 C30_1 121.9(3) . . ?
C22_1 C27_1 C30_1 120.9(3) . . ?
C23_1 C28_1 C29_1 116.8(3) . . ?
C23_1 C28_1 H28A_1 108.1 . . ?
C29_1 C28_1 H28A_1 108.1 . . ?
C23_1 C28_1 H28B_1 108.1 . . ?
C29_1 C28_1 H28B_1 108.1 . . ?
H28A_1 C28_1 H28B_1 107.3 . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C27_1 C30_1 C31_1 115.6(3) . . ?
C27_1 C30_1 H30A_1 108.4 . . ?
C31_1 C30_1 H30A_1 108.4 . . ?
C27_1 C30_1 H30B_1 108.4 . . ?
C31_1 C30_1 H30B_1 108.4 . . ?
H30A_1 C30_1 H30B_1 107.4 . . ?
C30_1 C31_1 H31A_1 109.5 . . ?
C30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
N33_1 C32_1 N36_1 107.8(3) . . ?
N33_1 C32_1 B2_1 132.4(2) . . ?
N36_1 C32_1 B2_1 119.6(3) . . ?
C32_1 N33_1 C38_1 131.2(2) . . ?
C32_1 N33_1 C37_1 113.1(2) . . ?
C38_1 N33_1 C37_1 114.2(3) . . ?
N36_1 C35_1 C37_1 102.8(2) . . ?
N36_1 C35_1 H35A_1 111.2 . . ?
C37_1 C35_1 H35A_1 111.2 . . ?
N36_1 C35_1 H35B_1 111.2 . . ?
C37_1 C35_1 H35B_1 111.2 . . ?
H35A_1 C35_1 H35B_1 109.1 . . ?
C32_1 N36_1 C48_1 130.1(3) . . ?
C32_1 N36_1 C35_1 112.7(2) . . ?
C48_1 N36_1 C35_1 117.2(2) . . ?
N33_1 C37_1 C35_1 102.9(3) . . ?
N33_1 C37_1 H37A_1 111.2 . . ?
C35_1 C37_1 H37A_1 111.2 . . ?
N33_1 C37_1 H37B_1 111.2 . . ?
C35_1 C37_1 H37B_1 111.2 . . ?
H37A_1 C37_1 H37B_1 109.1 . . ?
C39_1 C38_1 C43_1 122.3(3) . . ?
C39_1 C38_1 N33_1 118.6(3) . . ?
C43_1 C38_1 N33_1 118.1(3) . . ?
C38_1 C39_1 C40_1 117.9(3) . . ?
C38_1 C39_1 C44_1 123.3(3) . . ?
C40_1 C39_1 C44_1 118.8(3) . . ?
C41_1 C40_1 C39_1 121.1(3) . . ?
C41_1 C40_1 H40_1 119.5 . . ?
C39_1 C40_1 H40_1 119.5 . . ?
C42_1 C41_1 C40_1 120.0(3) . . ?
C42_1 C41_1 H41_1 120.0 . . ?
C40_1 C41_1 H41_1 120.0 . . ?
C41_1 C42_1 C43_1 121.9(3) . . ?
C41_1 C42_1 H42_1 119.0 . . ?
C43_1 C42_1 H42_1 119.0 . . ?
C38_1 C43_1 C42_1 116.8(3) . . ?
C38_1 C43_1 C46_1 122.6(3) . . ?
C42_1 C43_1 C46_1 120.6(3) . . ?
C45_1 C44_1 C39_1 118.1(3) . . ?
C45_1 C44_1 H44_1 121.0 . . ?
C39_1 C44_1 H44_1 121.0 . . ?
C44_1 C45_1 H45A_1 120.0 . . ?
C44_1 C45_1 H45B_1 120.0 . . ?
H45A_1 C45_1 H45B_1 120.0 . . ?
C47_1 C46_1 C43_1 114.4(4) . . ?
C47_1 C46_1 H46A_1 108.7 . . ?
C43_1 C46_1 H46A_1 108.7 . . ?
C47_1 C46_1 H46B_1 108.7 . . ?
C43_1 C46_1 H46B_1 108.7 . . ?
H46A_1 C46_1 H46B_1 107.6 . . ?
C46_1 C47_1 H47A_1 109.5 . . ?
C46_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C46_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
C49_1 C48_1 C53_1 122.6(3) . . ?
C49_1 C48_1 N36_1 118.4(3) . . ?
C53_1 C48_1 N36_1 118.5(3) . . ?
C48_1 C49_1 C50_1 116.8(4) . . ?
C48_1 C49_1 C54_1 122.6(3) . . ?
C50_1 C49_1 C54_1 120.6(3) . . ?
C51_1 C50_1 C49_1 121.8(4) . . ?
C51_1 C50_1 H50_1 119.1 . . ?
C49_1 C50_1 H50_1 119.1 . . ?
C50_1 C51_1 C52_1 120.2(4) . . ?
C50_1 C51_1 H51_1 119.9 . . ?
C52_1 C51_1 H51_1 119.9 . . ?
C53_1 C52_1 C51_1 120.9(4) . . ?
C53_1 C52_1 H52_1 119.6 . . ?
C51_1 C52_1 H52_1 119.6 . . ?
C52_1 C53_1 C48_1 117.7(3) . . ?
C52_1 C53_1 C56_1 119.5(3) . . ?
C48_1 C53_1 C56_1 122.9(3) . . ?
C49_1 C54_1 C55_1 114.4(3) . . ?
C49_1 C54_1 H54A_1 108.7 . . ?
C55_1 C54_1 H54A_1 108.7 . . ?
C49_1 C54_1 H54B_1 108.7 . . ?
C55_1 C54_1 H54B_1 108.7 . . ?
H54A_1 C54_1 H54B_1 107.6 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C53_1 C56_1 C57_1 114.2(3) . . ?
C53_1 C56_1 H56A_1 108.7 . . ?
C57_1 C56_1 H56A_1 108.7 . . ?
C53_1 C56_1 H56B_1 108.7 . . ?
C57_1 C56_1 H56B_1 108.7 . . ?
H56A_1 C56_1 H56B_1 107.6 . . ?
C56_1 C57_1 H57A_1 109.5 . . ?
C56_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
C56_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
H57B_1 C57_1 H57C_1 109.5 . . ?
N1_2 C1_2 C2_2 120.5(6) . . ?
N1_2 C1_2 B1_1 112.1(5) . . ?
C2_2 C1_2 B1_1 127.4(6) . . ?
C5_2 N1_2 C1_2 119.5(5) . . ?
C5_2 N1_2 Cu3_1 150.1(4) . . ?
C1_2 N1_2 Cu3_1 86.1(4) . . ?
C3_2 C2_2 C1_2 119.5(6) . . ?
C3_2 C2_2 H2_2 120.3 . . ?
C1_2 C2_2 H2_2 120.3 . . ?
C2_2 C3_2 C4_2 118.5(5) . . ?
C2_2 C3_2 H3_2 120.8 . . ?
C4_2 C3_2 H3_2 120.8 . . ?
C5_2 C4_2 C3_2 119.6(5) . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C3_2 C4_2 H4_2 120.2 . . ?
N1_2 C5_2 C4_2 122.4(5) . . ?
N1_2 C5_2 H5_2 118.8 . . ?
C4_2 C5_2 H5_2 118.8 . . ?
N1_12 C1_12 C2_12 121.8(11) . . ?
N1_12 C1_12 B1_1 108.2(9) . . ?
C2_12 C1_12 B1_1 130.0(10) . . ?
N1_12 C1_12 Cu3_1 57.3(6) . . ?
C2_12 C1_12 Cu3_1 155.7(13) . . ?
B1_1 C1_12 Cu3_1 57.3(5) . . ?
C5_12 N1_12 C1_12 118.8(9) . . ?
C5_12 N1_12 Cu3_1 138.7(7) . . ?
C1_12 N1_12 Cu3_1 90.3(7) . . ?
C3_12 C2_12 C1_12 120.6(10) . . ?
C3_12 C2_12 H2_12 119.7 . . ?
C1_12 C2_12 H2_12 119.7 . . ?
C2_12 C3_12 C4_12 115.5(9) . . ?
C2_12 C3_12 H3_12 122.2 . . ?
C4_12 C3_12 H3_12 122.2 . . ?
C5_12 C4_12 C3_12 122.7(9) . . ?
C5_12 C4_12 H4_12 118.6 . . ?
C3_12 C4_12 H4_12 118.6 . . ?
N1_12 C5_12 C4_12 120.5(9) . . ?
N1_12 C5_12 H5_12 119.7 . . ?
C4_12 C5_12 H5_12 119.7 . . ?

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
C1_12 B1_1 B2_1 C32_1 12.7(8) . . . . ?
C7_1 B1_1 B2_1 C32_1 177.1(3) . . . . ?
C1_2 B1_1 B2_1 C32_1 0.5(6) . . . . ?
Cu5_1 B1_1 B2_1 C32_1 -97.8(3) . . . . ?
Cu3_1 B1_1 B2_1 C32_1 76.0(3) . . . . ?
C1_12 B1_1 B2_1 Cu5_1 110.6(6) . . . . ?
C7_1 B1_1 B2_1 Cu5_1 -85.1(3) . . . . ?
C1_2 B1_1 B2_1 Cu5_1 98.4(4) . . . . ?
Cu3_1 B1_1 B2_1 Cu5_1 173.84(14) . . . . ?
C1_12 B1_1 B2_1 Cu3_1 -63.3(6) . . . . ?
C7_1 B1_1 B2_1 Cu3_1 101.1(3) . . . . ?
C1_2 B1_1 B2_1 Cu3_1 -75.5(4) . . . . ?
Cu5_1 B1_1 B2_1 Cu3_1 -173.84(14) . . . . ?
C1_12 B1_1 C7_1 N11_1 -27.0(6) . . . . ?
C1_2 B1_1 C7_1 N11_1 -17.0(5) . . . . ?
B2_1 B1_1 C7_1 N11_1 166.2(3) . . . . ?
Cu5_1 B1_1 C7_1 N11_1 99.0(3) . . . . ?
Cu3_1 B1_1 C7_1 N11_1 -119.0(3) . . . . ?
C1_12 B1_1 C7_1 N8_1 156.9(6) . . . . ?
C1_2 B1_1 C7_1 N8_1 166.9(4) . . . . ?
B2_1 B1_1 C7_1 N8_1 -10.0(4) . . . . ?
Cu5_1 B1_1 C7_1 N8_1 -77.1(3) . . . . ?
Cu3_1 B1_1 C7_1 N8_1 64.9(3) . . . . ?
N11_1 C7_1 N8_1 C12_1 160.4(3) . . . . ?
B1_1 C7_1 N8_1 C12_1 -22.9(5) . . . . ?
N11_1 C7_1 N8_1 C9_1 2.9(4) . . . . ?
B1_1 C7_1 N8_1 C9_1 179.6(3) . . . . ?
C7_1 N8_1 C9_1 C10_1 -6.7(4) . . . . ?
C12_1 N8_1 C9_1 C10_1 -167.3(3) . . . . ?
N8_1 C9_1 C10_1 N11_1 7.3(3) . . . . ?
N8_1 C7_1 N11_1 C22_1 -176.7(3) . . . . ?
B1_1 C7_1 N11_1 C22_1 6.6(5) . . . . ?
N8_1 C7_1 N11_1 C10_1 2.5(3) . . . . ?
B1_1 C7_1 N11_1 C10_1 -174.2(3) . . . . ?
C9_1 C10_1 N11_1 C7_1 -6.4(4) . . . . ?
C9_1 C10_1 N11_1 C22_1 172.9(3) . . . . ?
C7_1 N8_1 C12_1 C13_1 -72.0(4) . . . . ?
C9_1 N8_1 C12_1 C13_1 85.2(4) . . . . ?
C7_1 N8_1 C12_1 C17_1 112.8(4) . . . . ?
C9_1 N8_1 C12_1 C17_1 -90.0(4) . . . . ?
C17_1 C12_1 C13_1 C14_1 -2.9(6) . . . . ?
N8_1 C12_1 C13_1 C14_1 -177.8(4) . . . . ?
C17_1 C12_1 C13_1 C18_1 175.4(4) . . . . ?
N8_1 C12_1 C13_1 C18_1 0.5(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 2.2(7) . . . . ?
C18_1 C13_1 C14_1 C15_1 -176.1(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.2(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1.4(7) . . . . ?
C15_1 C16_1 C17_1 C12_1 0.8(6) . . . . ?
C15_1 C16_1 C17_1 C20_1 -176.8(4) . . . . ?
C13_1 C12_1 C17_1 C16_1 1.4(5) . . . . ?
N8_1 C12_1 C17_1 C16_1 176.3(3) . . . . ?
C13_1 C12_1 C17_1 C20_1 178.8(3) . . . . ?
N8_1 C12_1 C17_1 C20_1 -6.2(5) . . . . ?
C14_1 C13_1 C18_1 C19_1 63.3(6) . . . . ?
C12_1 C13_1 C18_1 C19_1 -115.0(5) . . . . ?
C16_1 C17_1 C20_1 C21_1 -65.4(4) . . . . ?
C12_1 C17_1 C20_1 C21_1 117.2(4) . . . . ?
C7_1 N11_1 C22_1 C27_1 92.5(4) . . . . ?
C10_1 N11_1 C22_1 C27_1 -86.8(3) . . . . ?
C7_1 N11_1 C22_1 C23_1 -96.6(4) . . . . ?
C10_1 N11_1 C22_1 C23_1 84.2(3) . . . . ?
C27_1 C22_1 C23_1 C24_1 -3.1(4) . . . . ?
N11_1 C22_1 C23_1 C24_1 -173.5(2) . . . . ?
C27_1 C22_1 C23_1 C28_1 176.6(3) . . . . ?
N11_1 C22_1 C23_1 C28_1 6.2(4) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.7(4) . . . . ?
C28_1 C23_1 C24_1 C25_1 -179.0(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.1(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 -0.7(5) . . . . ?
C25_1 C26_1 C27_1 C22_1 -1.6(4) . . . . ?
C25_1 C26_1 C27_1 C30_1 178.9(3) . . . . ?
C23_1 C22_1 C27_1 C26_1 3.5(4) . . . . ?
N11_1 C22_1 C27_1 C26_1 174.0(3) . . . . ?
C23_1 C22_1 C27_1 C30_1 -176.9(3) . . . . ?
N11_1 C22_1 C27_1 C30_1 -6.5(4) . . . . ?
C22_1 C23_1 C28_1 C29_1 166.5(3) . . . . ?
C24_1 C23_1 C28_1 C29_1 -13.8(4) . . . . ?
C26_1 C27_1 C30_1 C31_1 1.5(5) . . . . ?
C22_1 C27_1 C30_1 C31_1 -178.0(3) . . . . ?
B1_1 B2_1 C32_1 N33_1 6.6(6) . . . . ?
Cu5_1 B2_1 C32_1 N33_1 -71.2(4) . . . . ?
Cu3_1 B2_1 C32_1 N33_1 70.4(3) . . . . ?
B1_1 B2_1 C32_1 N36_1 -168.4(3) . . . . ?
Cu5_1 B2_1 C32_1 N36_1 113.7(2) . . . . ?
Cu3_1 B2_1 C32_1 N36_1 -104.7(2) . . . . ?
N36_1 C32_1 N33_1 C38_1 -166.3(3) . . . . ?
B2_1 C32_1 N33_1 C38_1 18.2(5) . . . . ?
N36_1 C32_1 N33_1 C37_1 -1.7(4) . . . . ?
B2_1 C32_1 N33_1 C37_1 -177.2(3) . . . . ?
N33_1 C32_1 N36_1 C48_1 174.7(3) . . . . ?
B2_1 C32_1 N36_1 C48_1 -9.1(5) . . . . ?
N33_1 C32_1 N36_1 C35_1 -4.5(3) . . . . ?
B2_1 C32_1 N36_1 C35_1 171.7(2) . . . . ?
C37_1 C35_1 N36_1 C32_1 8.3(4) . . . . ?
C37_1 C35_1 N36_1 C48_1 -171.0(3) . . . . ?
C32_1 N33_1 C37_1 C35_1 6.6(4) . . . . ?
C38_1 N33_1 C37_1 C35_1 174.1(3) . . . . ?
N36_1 C35_1 C37_1 N33_1 -8.3(4) . . . . ?
C32_1 N33_1 C38_1 C39_1 77.2(4) . . . . ?
C37_1 N33_1 C38_1 C39_1 -87.4(4) . . . . ?
C32_1 N33_1 C38_1 C43_1 -114.3(4) . . . . ?
C37_1 N33_1 C38_1 C43_1 81.1(4) . . . . ?
C43_1 C38_1 C39_1 C40_1 3.8(5) . . . . ?
N33_1 C38_1 C39_1 C40_1 171.8(3) . . . . ?
C43_1 C38_1 C39_1 C44_1 -174.1(3) . . . . ?
N33_1 C38_1 C39_1 C44_1 -6.1(5) . . . . ?
C38_1 C39_1 C40_1 C41_1 -2.9(5) . . . . ?
C44_1 C39_1 C40_1 C41_1 175.2(3) . . . . ?
C39_1 C40_1 C41_1 C42_1 0.6(5) . . . . ?
C40_1 C41_1 C42_1 C43_1 1.0(5) . . . . ?
C39_1 C38_1 C43_1 C42_1 -2.4(4) . . . . ?
N33_1 C38_1 C43_1 C42_1 -170.5(3) . . . . ?
C39_1 C38_1 C43_1 C46_1 175.8(3) . . . . ?
N33_1 C38_1 C43_1 C46_1 7.7(4) . . . . ?
C41_1 C42_1 C43_1 C38_1 -0.1(5) . . . . ?
C41_1 C42_1 C43_1 C46_1 -178.3(3) . . . . ?
C38_1 C39_1 C44_1 C45_1 127.7(5) . . . . ?
C40_1 C39_1 C44_1 C45_1 -50.2(6) . . . . ?
C38_1 C43_1 C46_1 C47_1 -124.7(4) . . . . ?
C42_1 C43_1 C46_1 C47_1 53.4(5) . . . . ?
C32_1 N36_1 C48_1 C49_1 109.5(4) . . . . ?
C35_1 N36_1 C48_1 C49_1 -71.4(4) . . . . ?
C32_1 N36_1 C48_1 C53_1 -78.4(4) . . . . ?
C35_1 N36_1 C48_1 C53_1 100.7(3) . . . . ?
C53_1 C48_1 C49_1 C50_1 -2.0(5) . . . . ?
N36_1 C48_1 C49_1 C50_1 169.8(3) . . . . ?
C53_1 C48_1 C49_1 C54_1 176.7(3) . . . . ?
N36_1 C48_1 C49_1 C54_1 -11.5(5) . . . . ?
C48_1 C49_1 C50_1 C51_1 0.3(6) . . . . ?
C54_1 C49_1 C50_1 C51_1 -178.4(4) . . . . ?
C49_1 C50_1 C51_1 C52_1 1.9(6) . . . . ?
C50_1 C51_1 C52_1 C53_1 -2.5(6) . . . . ?
C51_1 C52_1 C53_1 C48_1 0.9(5) . . . . ?
C51_1 C52_1 C53_1 C56_1 -178.0(3) . . . . ?
C49_1 C48_1 C53_1 C52_1 1.4(5) . . . . ?
N36_1 C48_1 C53_1 C52_1 -170.4(3) . . . . ?
C49_1 C48_1 C53_1 C56_1 -179.8(3) . . . . ?
N36_1 C48_1 C53_1 C56_1 8.4(4) . . . . ?
C48_1 C49_1 C54_1 C55_1 120.4(4) . . . . ?
C50_1 C49_1 C54_1 C55_1 -61.0(5) . . . . ?
C52_1 C53_1 C56_1 C57_1 97.5(4) . . . . ?
C48_1 C53_1 C56_1 C57_1 -81.2(4) . . . . ?
C7_1 B1_1 C1_2 N1_2 -91.0(7) . . . . ?
B2_1 B1_1 C1_2 N1_2 85.7(7) . . . . ?
Cu5_1 B1_1 C1_2 N1_2 159.9(5) . . . . ?
Cu3_1 B1_1 C1_2 N1_2 22.7(7) . . . . ?
C7_1 B1_1 C1_2 C2_2 89.3(9) . . . . ?
B2_1 B1_1 C1_2 C2_2 -93.9(9) . . . . ?
Cu5_1 B1_1 C1_2 C2_2 -19.8(10) . . . . ?
Cu3_1 B1_1 C1_2 C2_2 -156.9(9) . . . . ?
C2_2 C1_2 N1_2 C5_2 -3.7(11) . . . . ?
B1_1 C1_2 N1_2 C5_2 176.7(6) . . . . ?
C2_2 C1_2 N1_2 Cu3_1 160.1(8) . . . . ?
B1_1 C1_2 N1_2 Cu3_1 -19.6(6) . . . . ?
N1_2 C1_2 C2_2 C3_2 3.5(11) . . . . ?
B1_1 C1_2 C2_2 C3_2 -176.9(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.0(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.3(7) . . . . ?
C1_2 N1_2 C5_2 C4_2 1.4(9) . . . . ?
Cu3_1 N1_2 C5_2 C4_2 -144.5(7) . . . . ?
C3_2 C4_2 C5_2 N1_2 1.1(8) . . . . ?
C7_1 B1_1 C1_12 N1_12 -82.7(12) . . . . ?
B2_1 B1_1 C1_12 N1_12 83.1(13) . . . . ?
Cu5_1 B1_1 C1_12 N1_12 165.0(8) . . . . ?
Cu3_1 B1_1 C1_12 N1_12 27.5(11) . . . . ?
C7_1 B1_1 C1_12 C2_12 98.8(17) . . . . ?
B2_1 B1_1 C1_12 C2_12 -95.5(18) . . . . ?
Cu5_1 B1_1 C1_12 C2_12 -14(2) . . . . ?
Cu3_1 B1_1 C1_12 C2_12 -151.0(18) . . . . ?
C7_1 B1_1 C1_12 Cu3_1 -110.2(3) . . . . ?
B2_1 B1_1 C1_12 Cu3_1 55.6(5) . . . . ?
Cu5_1 B1_1 C1_12 Cu3_1 137.5(5) . . . . ?
C2_12 C1_12 N1_12 C5_12 2(2) . . . . ?
B1_1 C1_12 N1_12 C5_12 -176.9(10) . . . . ?
Cu3_1 C1_12 N1_12 C5_12 -149.4(10) . . . . ?
C2_12 C1_12 N1_12 Cu3_1 151.2(15) . . . . ?
B1_1 C1_12 N1_12 Cu3_1 -27.5(11) . . . . ?
N1_12 C1_12 C2_12 C3_12 -2(2) . . . . ?
B1_1 C1_12 C2_12 C3_12 176.9(14) . . . . ?
Cu3_1 C1_12 C2_12 C3_12 79(2) . . . . ?
C1_12 C2_12 C3_12 C4_12 0.0(15) . . . . ?
C2_12 C3_12 C4_12 C5_12 1.3(14) . . . . ?
C1_12 N1_12 C5_12 C4_12 -0.5(15) . . . . ?
Cu3_1 N1_12 C5_12 C4_12 -130.0(9) . . . . ?
C3_12 C4_12 C5_12 N1_12 -1.1(14) . . . . ?



####################################################################### 
# 
# 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_DaDu052_DaDu_autored_a
_database_code_depnum_ccdc_archive 'CCDC 2290304'
loop_
_audit_author_name
_audit_author_address
'Dario Duwe'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-01-26
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C51 H65 B2 Cl Cu N5'
_chemical_formula_sum            'C51 H65 B2 Cl Cu N5'
_chemical_formula_weight         868.69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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                   13.70400(10)
_cell_length_b                   13.75780(10)
_cell_length_c                   24.4253(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3180(10)
_cell_angle_gamma                90
_cell_volume                     4515.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50129
_cell_measurement_theta_min      3.6650
_cell_measurement_theta_max      74.9780

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the crystal 
 was immersed in a film of perfluoropolyether oil, mounted on a polyimide 
 loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0560
0 -1 1 0.0305
-1 0 -1 0.1111
-1 -1 0 0.0864
-1 1 -1 0.0626
1 0 0 0.0650
-1 1 0 0.0505
1 -1 0 0.0673
1 1 -1 0.0824
1 0 -1 0.0639
-1 0 1 0.0618
-1 1 1 0.0523
1 -1 -1 0.0679
0 1 0 0.0612
0 -1 0 0.0784
0 1 1 0.0851
0 -1 -1 0.1157
0 0 -1 0.1111
0 0 1 0.0920

_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.874
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     46.00  73.00   0.50    0.09    --   85.25-126.00-163.45   54
  2  ω     39.00  65.00   0.50    0.09    --   85.25-138.00-119.57   52
  3  ω     38.00  76.00   0.50    0.09    --   85.25-130.00 -52.62   76
  4  ω     72.00  98.00   0.50    0.09    --   85.25-117.00-132.49   52
  5  ω     40.00 101.00   0.50    0.09    --   85.25-125.00 -16.23  122
  6  ω     56.00  96.00   0.50    0.09    --   85.25-116.00 -61.33   80
  7  ω     65.00  99.00   0.50    0.09    --   85.25-128.00  65.99   68
  8  ω     46.00  72.00   0.50    0.09    --   85.25-140.00 140.24   52
  9  ω     50.00 100.00   0.50    0.09    --   85.25-126.00 147.75  100
 10  ω     71.00  97.00   0.50    0.09    --   85.25-115.00 100.10   52
 11  ω     40.00  66.00   0.50    0.09    --   85.25-115.00 100.10   52
 12  ω     24.00  53.00   0.50    0.09    --   58.57-103.00   3.00   58
 13  ω     40.00  84.00   0.50    0.09    --   85.25-110.00  -3.85   88
 14  ω     46.00  92.00   0.50    0.09    --   85.25-111.00-133.07   92
 15  ω     43.00  89.00   0.50    0.09    --   85.25-106.00-103.14   92
 16  ω     68.00  93.00   0.50    0.09    --   85.25-106.00   4.07   50
 17  ω     41.00  66.00   0.50    0.09    --   82.28-103.00   3.00   50
 18  ω     60.00  93.00   0.50    0.09    --   85.25 -98.00-108.27   66
 19  ω     31.00  56.00   0.50    0.09    --   71.34-103.00   3.00   50
 20  ω     65.00  91.00   0.50    0.09    --   85.25-100.00 131.57   52
 21  ω     41.00  66.00   0.50    0.09    --   85.25-103.00 144.98   50
 22  ω     44.00  93.00   0.50    0.09    --   85.25 -98.00 151.27   98
 23  ω     42.00  93.00   0.50    0.09    --   85.25 -97.00  98.14  102
 24  ω     40.00  66.00   0.50    0.09    --   82.28 -95.00 -30.00   52
 25  ω     55.00  93.00   0.50    0.09    --   85.25 -97.00-170.23   76
 26  ω     63.00  89.00   0.50    0.09    --   82.28 -95.00-180.00   52
 27  ω     63.00  89.00   0.50    0.09    --   82.28 -95.00-150.00   52
 28  ω     33.00  59.00   0.50    0.09    --   58.57 -95.00-180.00   52
 29  ω     64.00  90.00   0.50    0.09    --   82.28 -95.00  30.00   52
 30  ω     46.00  82.00   0.50    0.09    --   85.25 -87.00  40.43   72
 31  ω     31.00  57.00   0.50    0.09    --   71.34 -95.00  90.00   52
 32  ω     46.00  71.00   0.50    0.09    --   85.25 -87.00-125.09   50
 33  ω     46.00  71.00   0.50    0.09    --   85.25 -86.00 -72.47   50
 34  ω     54.00  80.00   0.50    0.09    --   85.25 -87.00  -2.45   52
 35  ω     65.00  91.00   0.50    0.09    --   85.25 -94.00 158.33   52
 36  ω     45.00  75.00   0.50    0.09    --   85.25 -75.00 132.63   60
 37  ω     46.00  71.00   0.50    0.09    --   85.25 -79.00  49.13   50
 38  ω     46.00  71.00   0.50    0.09    --   85.25 -77.00 -16.40   50
 39  ω     54.00  80.00   0.50    0.09    --   85.25 -79.00-164.81   52
 40  ω     98.00 130.00   0.50    0.09    --   85.25 122.00  14.00   64
 41  ω    103.00 129.00   0.50    0.09    --   85.25 117.00 175.69   52
 42  ω     75.00 123.00   0.50    0.09    --   85.25  11.00  -7.28   96
 43  ω     99.00 124.00   0.50    0.09    --   85.25  63.00 -80.10   50
 44  ω     98.00 127.00   0.50    0.09    --   85.25  59.00 -92.32   58
 45  ω     97.00 122.00   0.50    0.09    --   85.25  56.00-111.50   50
 46  ω    102.00 127.00   0.50    0.09    --   85.25  58.00  19.20   50
 47  ω     99.00 124.00   0.50    0.09    --   85.25  49.00  -4.68   50
 48  ω     98.00 125.00   0.50    0.09    --   85.25  58.00  13.41   54
 49  ω    108.00 134.00   0.50    0.09    --   85.25  52.00  47.32   52
 50  ω     97.00 122.00   0.50    0.09    --   85.25  59.00 173.00   50
 51  ω     90.00 135.00   0.50    0.09    --   85.25  19.00 162.26   90
 52  ω     99.00 133.00   0.50    0.09    --   85.25  48.00 161.82   68
 53  ω     47.00  73.00   0.50    0.09    --   82.28  15.00  30.00   52
 54  ω     61.00  91.00   0.50    0.09    --   82.28  15.00 -60.00   60
 55  ω     96.00 122.00   0.50    0.09    --   82.28  15.00 -60.00   52
 56  ω    105.00 131.00   0.50    0.09    --   85.25  40.00 -45.54   52
 57  ω    103.00 132.00   0.50    0.09    --   82.28  15.00   0.00   58
 58  ω     75.00 101.00   0.50    0.09    --   82.28  15.00  30.00   52
 59  ω     61.00 121.00   0.50    0.09    --   85.25  12.00  72.59  120
 60  ω     47.00  79.00   0.50    0.09    --   82.28  15.00   0.00   64
 61  ω     60.00 128.00   0.50    0.09    --   85.25  12.00 151.69  136
 62  ω     97.00 123.00   0.50    0.09    --   82.28  15.00-120.00   52
 63  ω    109.00 135.00   0.50    0.09    --   85.25  43.00-158.39   52
 64  ω    108.00 133.00   0.50    0.09    --   82.28  15.00-150.00   50
 65  ω    -97.00 -38.00   0.50    0.09    --  -79.50 115.00-169.99  118
 66  ω    -97.00 -33.00   0.50    0.09    --  -78.00 114.00 -14.88  128
 67  ω    -92.00 -36.00   0.50    0.09    --  -79.50 104.00 -80.51  112
 68  ω    -52.00 -15.00   0.50    0.09    --  -60.16 103.00 105.00   74
 69  ω    -86.00 -46.00   0.50    0.09    --  -76.35 103.00 105.00   80
 70  ω    -78.00 -53.00   0.50    0.09    --  -69.76 103.00 105.00   50
 71  ω   -123.00 -98.00   0.50    0.09    --  -79.50 -66.00  21.18   50
 72  ω   -124.00 -99.00   0.50    0.09    --  -79.50 -64.00 -82.87   50
 73  ω   -124.00 -93.00   0.50    0.09    --  -79.50 -60.00 -43.97   62
 74  ω   -110.00 -76.00   0.50    0.09    --  -62.00 -50.00-166.15   68
 75  ω   -123.00 -98.00   0.50    0.09    --  -79.50 -66.00  -9.36   50
 76  ω   -123.00 -93.00   0.50    0.09    --  -79.50 -62.00  46.39   60
 77  ω    -93.00 -59.00   0.50    0.09    --  -46.00 -51.00 133.48   68
 78  ω   -104.00 -73.00   0.50    0.09    --  -58.00 -50.00  84.74   62
 79  ω   -114.00 -80.00   0.50    0.09    --  -66.00 -50.00  56.21   68
 80  ω   -107.00 -81.00   0.50    0.09    --  -58.00 -50.00 -99.54   52
 81  ω   -123.00 -97.00   0.50    0.09    --  -79.50 -51.00  91.23   52
 82  ω   -128.00 -93.00   0.50    0.09    --  -79.50 -40.00 166.30   70
 83  ω   -125.00 -91.00   0.50    0.09    --  -79.50-131.00 103.39   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0699535000
_diffrn_orient_matrix_UB_12      0.0431892000
_diffrn_orient_matrix_UB_13      0.0360017000
_diffrn_orient_matrix_UB_21      0.0876049000
_diffrn_orient_matrix_UB_22      0.0064670000
_diffrn_orient_matrix_UB_23      0.0501688000
_diffrn_orient_matrix_UB_31      0.0237623000
_diffrn_orient_matrix_UB_32      0.1030762000
_diffrn_orient_matrix_UB_33      -0.0181589000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            101889
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.289
_diffrn_reflns_theta_max         75.328
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9291
_reflns_number_gt                8348
_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. _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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0425P)²+3.1056P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9291
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.050
_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_
_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
B1_1 B 0.30730(12) 0.75690(12) 0.63655(7) 0.0163(3) Uani 1 1 d . . . . .
B2_1 B 0.19674(12) 0.75319(12) 0.65154(7) 0.0168(3) Uani 1 1 d . . . . .
H2_1 H 0.1699(14) 0.8171(14) 0.6729(8) 0.025(5) Uiso 1 1 d . . . . .
Cu3_1 Cu 0.29939(2) 0.66304(2) 0.70717(2) 0.01868(7) Uani 1 1 d . . . . .
Cl4_1 Cl 0.31153(3) 0.56297(3) 0.77824(2) 0.02105(9) Uani 1 1 d . . . . .
C1_2 C 0.36389(10) 0.85752(11) 0.65091(6) 0.0159(3) Uani 1 1 d . . . . .
N2_2 N 0.40437(9) 0.91215(9) 0.61490(5) 0.0172(3) Uani 1 1 d . . . . .
C3_2 C 0.45733(12) 0.99868(11) 0.64151(6) 0.0199(3) Uani 1 1 d . . . . .
H3A_2 H 0.436936 1.058106 0.619356 0.024 Uiso 1 1 calc R U . . .
H3AB_2 H 0.530358 0.990763 0.646549 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.42439(12) 1.00208(11) 0.69727(6) 0.0198(3) Uani 1 1 d . . . . .
H4A_2 H 0.481802 1.011425 0.728447 0.024 Uiso 1 1 calc R U . . .
H4AB_2 H 0.375461 1.054730 0.698100 0.024 Uiso 1 1 calc R U . . .
N5_2 N 0.37865(9) 0.90539(9) 0.69995(5) 0.0168(2) Uani 1 1 d . . . . .
C6_2 C 0.39136(11) 0.90174(11) 0.55553(6) 0.0180(3) Uani 1 1 d . . . . .
C7_2 C 0.30007(12) 0.92717(11) 0.52221(6) 0.0204(3) Uani 1 1 d . . . . .
C8_2 C 0.29127(14) 0.92191(12) 0.46432(7) 0.0261(3) Uani 1 1 d . . . . .
H8_2 H 0.229637 0.937712 0.440684 0.031 Uiso 1 1 calc R U . . .
C9_2 C 0.37138(15) 0.89391(13) 0.44084(7) 0.0299(4) Uani 1 1 d . . . . .
H9_2 H 0.364569 0.891506 0.401402 0.036 Uiso 1 1 calc R U . . .
C10_2 C 0.46108(14) 0.86952(12) 0.47488(7) 0.0278(4) Uani 1 1 d . . . . .
H10_2 H 0.515305 0.850179 0.458396 0.033 Uiso 1 1 calc R U . . .
C11_2 C 0.47351(12) 0.87275(11) 0.53301(7) 0.0221(3) Uani 1 1 d . . . . .
C12_2 C 0.21188(12) 0.95866(12) 0.54663(7) 0.0225(3) Uani 1 1 d . . . . .
H12A_2 H 0.208547 0.916980 0.579258 0.027 Uiso 1 1 calc R U . . .
H12B_2 H 0.150379 0.947414 0.518464 0.027 Uiso 1 1 calc R U . . .
C13_2 C 0.21399(13) 1.06502(13) 0.56506(8) 0.0294(4) Uani 1 1 d . . . . .
H13A_2 H 0.154066 1.079445 0.579839 0.044 Uiso 1 1 calc R U . . .
H13B_2 H 0.216164 1.107216 0.533002 0.044 Uiso 1 1 calc R U . . .
H13C_2 H 0.273103 1.076535 0.594162 0.044 Uiso 1 1 calc R U . . .
C14_2 C 0.56940(12) 0.84191(13) 0.57099(8) 0.0273(4) Uani 1 1 d . . . . .
H14A_2 H 0.552666 0.805239 0.602783 0.033 Uiso 1 1 calc R U . . .
H14B_2 H 0.606077 0.901016 0.586310 0.033 Uiso 1 1 calc R U . . .
C15_2 C 0.63834(14) 0.77941(15) 0.54347(10) 0.0402(5) Uani 1 1 d . . . . .
H15A_2 H 0.694421 0.756813 0.571915 0.060 Uiso 1 1 calc R U . . .
H15B_2 H 0.663397 0.818053 0.515474 0.060 Uiso 1 1 calc R U . . .
H15C_2 H 0.601431 0.723254 0.525367 0.060 Uiso 1 1 calc R U . . .
C16_2 C 0.36249(11) 0.87240(11) 0.75320(6) 0.0179(3) Uani 1 1 d . . . . .
C17_2 C 0.43132(11) 0.80855(11) 0.78478(6) 0.0194(3) Uani 1 1 d . . . . .
C18_2 C 0.41819(13) 0.78555(12) 0.83844(7) 0.0239(3) Uani 1 1 d . . . . .
H18_2 H 0.463492 0.742241 0.860648 0.029 Uiso 1 1 calc R U . . .
C19_2 C 0.34054(14) 0.82444(13) 0.86012(7) 0.0270(4) Uani 1 1 d . . . . .
H19_2 H 0.332975 0.807614 0.896780 0.032 Uiso 1 1 calc R U . . .
C20_2 C 0.27410(13) 0.88772(12) 0.82839(7) 0.0248(3) Uani 1 1 d . . . . .
H20_2 H 0.220851 0.913789 0.843472 0.030 Uiso 1 1 calc R U . . .
C21_2 C 0.28400(12) 0.91399(11) 0.77442(6) 0.0205(3) Uani 1 1 d . . . . .
C22_2 C 0.51650(12) 0.76124(12) 0.76304(7) 0.0226(3) Uani 1 1 d . . . . .
H22A_2 H 0.487627 0.720557 0.730444 0.027 Uiso 1 1 calc R U . . .
H22B_2 H 0.551844 0.717122 0.792373 0.027 Uiso 1 1 calc R U . . .
C23_2 C 0.59333(13) 0.82909(13) 0.74563(8) 0.0280(4) Uani 1 1 d . . . . .
H23A_2 H 0.652686 0.791760 0.742102 0.042 Uiso 1 1 calc R U . . .
H23B_2 H 0.611634 0.879817 0.773951 0.042 Uiso 1 1 calc R U . . .
H23C_2 H 0.564919 0.859199 0.709668 0.042 Uiso 1 1 calc R U . . .
C24_2 C 0.21132(12) 0.98580(12) 0.74238(7) 0.0246(3) Uani 1 1 d . . . . .
H24A_2 H 0.142649 0.964778 0.743491 0.029 Uiso 1 1 calc R U . . .
H24B_2 H 0.218588 0.986376 0.702842 0.029 Uiso 1 1 calc R U . . .
C25_2 C 0.22781(15) 1.08938(13) 0.76640(8) 0.0336(4) Uani 1 1 d . . . . .
H25A_2 H 0.178393 1.133382 0.744950 0.050 Uiso 1 1 calc R U . . .
H25B_2 H 0.294812 1.111496 0.763992 0.050 Uiso 1 1 calc R U . . .
H25C_2 H 0.220710 1.089139 0.805554 0.050 Uiso 1 1 calc R U . . .
C1_3 C 0.10867(11) 0.68026(11) 0.63456(6) 0.0160(3) Uani 1 1 d . . . . .
N2_3 N 0.02153(9) 0.68905(9) 0.65266(5) 0.0178(3) Uani 1 1 d . . . . .
C3_3 C -0.04547(11) 0.60629(12) 0.63697(7) 0.0224(3) Uani 1 1 d . . . . .
H3A_3 H -0.114136 0.628182 0.621429 0.027 Uiso 1 1 calc R U . . .
H3AB_3 H -0.046362 0.563052 0.669268 0.027 Uiso 1 1 calc R U . . .
C4_3 C 0.00072(11) 0.55596(12) 0.59283(7) 0.0221(3) Uani 1 1 d . . . . .
H4A_3 H 0.003972 0.484724 0.598655 0.027 Uiso 1 1 calc R U . . .
H4AB_3 H -0.037140 0.569967 0.554799 0.027 Uiso 1 1 calc R U . . .
N5_3 N 0.10101(9) 0.59897(9) 0.60173(5) 0.0173(3) Uani 1 1 d . . . . .
C6_3 C -0.01118(11) 0.76362(11) 0.68665(6) 0.0185(3) Uani 1 1 d . . . . .
C7_3 C 0.01150(12) 0.75591(12) 0.74501(7) 0.0212(3) Uani 1 1 d . . . . .
C8_3 C -0.03248(13) 0.82248(13) 0.77580(7) 0.0261(3) Uani 1 1 d . . . . .
H8_3 H -0.016781 0.819971 0.815430 0.031 Uiso 1 1 calc R U . . .
C9_3 C -0.09877(13) 0.89238(13) 0.74968(7) 0.0281(4) Uani 1 1 d . . . . .
H9_3 H -0.129467 0.935851 0.771360 0.034 Uiso 1 1 calc R U . . .
C10_3 C -0.11994(13) 0.89854(12) 0.69216(7) 0.0267(3) Uani 1 1 d . . . . .
H10_3 H -0.165113 0.946624 0.674472 0.032 Uiso 1 1 calc R U . . .
C11_3 C -0.07576(12) 0.83491(12) 0.65960(7) 0.0217(3) Uani 1 1 d . . . . .
C12_3 C 0.08188(14) 0.67820(14) 0.77233(7) 0.0305(4) Uani 1 1 d . . . . .
H12A_3 H 0.147427 0.689418 0.762159 0.037 Uiso 1 1 calc R U . . .
H12B_3 H 0.057029 0.614641 0.756392 0.037 Uiso 1 1 calc R U . . .
C13_3 C 0.09736(15) 0.67117(14) 0.83536(7) 0.0317(4) Uani 1 1 d . . . . .
H13A_3 H 0.145619 0.619671 0.848648 0.048 Uiso 1 1 calc R U . . .
H13B_3 H 0.033901 0.655976 0.846203 0.048 Uiso 1 1 calc R U . . .
H13C_3 H 0.122570 0.733313 0.852004 0.048 Uiso 1 1 calc R U . . .
C14_3 C -0.09573(12) 0.84893(13) 0.59698(7) 0.0256(3) Uani 1 1 d . . . . .
H14A_3 H -0.164925 0.871795 0.584093 0.031 Uiso 1 1 calc R U . . .
H14B_3 H -0.088346 0.786004 0.578552 0.031 Uiso 1 1 calc R U . . .
C15_3 C -0.02356(13) 0.92290(14) 0.58054(7) 0.0294(4) Uani 1 1 d . . . . .
H15A_3 H -0.034806 0.927901 0.539756 0.044 Uiso 1 1 calc R U . . .
H15B_3 H 0.044990 0.901818 0.594908 0.044 Uiso 1 1 calc R U . . .
H15C_3 H -0.034536 0.986474 0.596392 0.044 Uiso 1 1 calc R U . . .
C16_3 C 0.15690(11) 0.57513(11) 0.55940(6) 0.0172(3) Uani 1 1 d . . . . .
C17_3 C 0.14703(11) 0.63198(11) 0.51113(6) 0.0189(3) Uani 1 1 d . . . . .
C18_3 C 0.19074(11) 0.59838(12) 0.46768(6) 0.0220(3) Uani 1 1 d . . . . .
H18_3 H 0.186018 0.636540 0.434846 0.026 Uiso 1 1 calc R U . . .
C19_3 C 0.24070(12) 0.51073(13) 0.47150(7) 0.0239(3) Uani 1 1 d . . . . .
H19_3 H 0.268838 0.488536 0.441174 0.029 Uiso 1 1 calc R U . . .
C20_3 C 0.24987(11) 0.45489(12) 0.51972(7) 0.0221(3) Uani 1 1 d . . . . .
H20_3 H 0.284798 0.394901 0.522191 0.026 Uiso 1 1 calc R U . . .
C21_3 C 0.20833(11) 0.48598(11) 0.56457(6) 0.0196(3) Uani 1 1 d . . . . .
C22_3 C 0.09112(12) 0.72729(12) 0.50331(7) 0.0228(3) Uani 1 1 d . . . . .
H22A_3 H 0.133072 0.776674 0.489585 0.027 Uiso 1 1 calc R U . . .
H22B_3 H 0.079052 0.749546 0.539946 0.027 Uiso 1 1 calc R U . . .
C23_3 C -0.00837(13) 0.72036(14) 0.46241(8) 0.0315(4) Uani 1 1 d . . . . .
H23A_3 H -0.040566 0.784273 0.458629 0.047 Uiso 1 1 calc R U . . .
H23B_3 H -0.051366 0.673446 0.476432 0.047 Uiso 1 1 calc R U . . .
H23C_3 H 0.002973 0.698915 0.425906 0.047 Uiso 1 1 calc R U . . .
C24_3 C 0.21811(12) 0.42661(12) 0.61766(7) 0.0229(3) Uani 1 1 d . . . . .
H24A_3 H 0.150769 0.416360 0.625645 0.027 Uiso 1 1 calc R U . . .
H24B_3 H 0.256566 0.464973 0.648881 0.027 Uiso 1 1 calc R U . . .
C25_3 C 0.26807(15) 0.32785(13) 0.61655(8) 0.0331(4) Uani 1 1 d . . . . .
H25A_3 H 0.265652 0.292689 0.651157 0.050 Uiso 1 1 calc R U . . .
H25B_3 H 0.337577 0.337071 0.613227 0.050 Uiso 1 1 calc R U . . .
H25C_3 H 0.233103 0.290273 0.584562 0.050 Uiso 1 1 calc R U . . .
C1_4 C 0.37063(11) 0.67654(11) 0.61112(6) 0.0169(3) Uani 1 1 d . . . . .
N2_4 N 0.40880(10) 0.61030(10) 0.65113(5) 0.0221(3) Uani 1 1 d . . . . .
C3_4 C 0.46878(13) 0.53958(12) 0.63915(7) 0.0263(3) Uani 1 1 d . . . . .
H3_4 H 0.494142 0.493682 0.667434 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.49542(12) 0.53026(13) 0.58777(7) 0.0264(3) Uani 1 1 d . . . . .
H4_4 H 0.540367 0.481033 0.581217 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.45448(12) 0.59506(12) 0.54595(7) 0.0227(3) Uani 1 1 d . . . . .
H5_4 H 0.469547 0.589696 0.509730 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.39155(11) 0.66751(11) 0.55756(6) 0.0192(3) Uani 1 1 d . . . . .
H6_4 H 0.362356 0.711404 0.528977 0.023 Uiso 1 1 calc R U . . .


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
B1_1 C1_2 1.592(2) . ?
B1_1 C1_4 1.604(2) . ?
B1_1 B2_1 1.628(2) . ?
B1_1 Cu3_1 2.1744(16) . ?
B2_1 C1_3 1.562(2) . ?
B2_1 Cu3_1 2.1479(17) . ?
B2_1 H2_1 1.120(19) . ?
Cu3_1 Cl4_1 2.1960(4) . ?
Cu3_1 N2_4 2.3352(13) . ?
C1_2 N5_2 1.3471(19) . ?
C1_2 N2_2 1.3556(19) . ?
N2_2 C6_2 1.4331(18) . ?
N2_2 C3_2 1.4770(19) . ?
C3_2 C4_2 1.517(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 N5_2 1.4774(18) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
N5_2 C16_2 1.4353(18) . ?
C6_2 C7_2 1.396(2) . ?
C6_2 C11_2 1.404(2) . ?
C7_2 C8_2 1.397(2) . ?
C7_2 C12_2 1.512(2) . ?
C8_2 C9_2 1.389(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.383(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.397(2) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C14_2 1.513(2) . ?
C12_2 C13_2 1.530(2) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.527(2) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C16_2 C17_2 1.404(2) . ?
C16_2 C21_2 1.404(2) . ?
C17_2 C18_2 1.394(2) . ?
C17_2 C22_2 1.520(2) . ?
C18_2 C19_2 1.386(2) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.382(3) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.399(2) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C24_2 1.508(2) . ?
C22_2 C23_2 1.529(2) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 C25_2 1.541(2) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C1_3 N2_3 1.3578(18) . ?
C1_3 N5_3 1.3681(19) . ?
N2_3 C6_3 1.4453(19) . ?
N2_3 C3_3 1.4657(19) . ?
C3_3 C4_3 1.520(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 N5_3 1.4727(18) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
N5_3 C16_3 1.4401(18) . ?
C6_3 C11_3 1.397(2) . ?
C6_3 C7_3 1.402(2) . ?
C7_3 C8_3 1.395(2) . ?
C7_3 C12_3 1.505(2) . ?
C8_3 C9_3 1.389(2) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.380(2) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.398(2) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C14_3 1.512(2) . ?
C12_3 C13_3 1.515(2) . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 C15_3 1.527(2) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
C16_3 C17_3 1.399(2) . ?
C16_3 C21_3 1.408(2) . ?
C17_3 C18_3 1.396(2) . ?
C17_3 C22_3 1.512(2) . ?
C18_3 C19_3 1.381(2) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.391(2) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.397(2) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C24_3 1.516(2) . ?
C22_3 C23_3 1.527(2) . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C23_3 H23A_3 0.9800 . ?
C23_3 H23B_3 0.9800 . ?
C23_3 H23C_3 0.9800 . ?
C24_3 C25_3 1.524(2) . ?
C24_3 H24A_3 0.9900 . ?
C24_3 H24B_3 0.9900 . ?
C25_3 H25A_3 0.9800 . ?
C25_3 H25B_3 0.9800 . ?
C25_3 H25C_3 0.9800 . ?
C1_4 N2_4 1.363(2) . ?
C1_4 C6_4 1.399(2) . ?
N2_4 C3_4 1.343(2) . ?
C3_4 C4_4 1.380(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.388(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.383(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 B1_1 C1_4 114.04(12) . . ?
C1_2 B1_1 B2_1 114.36(13) . . ?
C1_4 B1_1 B2_1 131.58(13) . . ?
C1_2 B1_1 Cu3_1 116.08(10) . . ?
C1_4 B1_1 Cu3_1 90.73(9) . . ?
B2_1 B1_1 Cu3_1 67.02(8) . . ?
C1_3 B2_1 B1_1 131.71(14) . . ?
C1_3 B2_1 Cu3_1 99.97(10) . . ?
B1_1 B2_1 Cu3_1 68.75(8) . . ?
C1_3 B2_1 H2_1 108.7(10) . . ?
B1_1 B2_1 H2_1 119.0(10) . . ?
Cu3_1 B2_1 H2_1 113.1(10) . . ?
B2_1 Cu3_1 B1_1 44.24(6) . . ?
B2_1 Cu3_1 Cl4_1 143.20(5) . . ?
B1_1 Cu3_1 Cl4_1 172.52(5) . . ?
B2_1 Cu3_1 N2_4 102.98(6) . . ?
B1_1 Cu3_1 N2_4 65.28(6) . . ?
Cl4_1 Cu3_1 N2_4 108.11(4) . . ?
N5_2 C1_2 N2_2 107.26(13) . . ?
N5_2 C1_2 B1_1 127.07(13) . . ?
N2_2 C1_2 B1_1 125.66(13) . . ?
C1_2 N2_2 C6_2 128.00(13) . . ?
C1_2 N2_2 C3_2 112.93(12) . . ?
C6_2 N2_2 C3_2 118.60(12) . . ?
N2_2 C3_2 C4_2 102.29(11) . . ?
N2_2 C3_2 H3A_2 111.3 . . ?
C4_2 C3_2 H3A_2 111.3 . . ?
N2_2 C3_2 H3AB_2 111.3 . . ?
C4_2 C3_2 H3AB_2 111.3 . . ?
H3A_2 C3_2 H3AB_2 109.2 . . ?
N5_2 C4_2 C3_2 102.45(12) . . ?
N5_2 C4_2 H4A_2 111.3 . . ?
C3_2 C4_2 H4A_2 111.3 . . ?
N5_2 C4_2 H4AB_2 111.3 . . ?
C3_2 C4_2 H4AB_2 111.3 . . ?
H4A_2 C4_2 H4AB_2 109.2 . . ?
C1_2 N5_2 C16_2 128.92(13) . . ?
C1_2 N5_2 C4_2 113.07(12) . . ?
C16_2 N5_2 C4_2 117.85(12) . . ?
C7_2 C6_2 C11_2 122.57(14) . . ?
C7_2 C6_2 N2_2 118.94(13) . . ?
C11_2 C6_2 N2_2 118.33(14) . . ?
C6_2 C7_2 C8_2 117.79(15) . . ?
C6_2 C7_2 C12_2 122.40(14) . . ?
C8_2 C7_2 C12_2 119.81(15) . . ?
C9_2 C8_2 C7_2 120.92(16) . . ?
C9_2 C8_2 H8_2 119.5 . . ?
C7_2 C8_2 H8_2 119.5 . . ?
C10_2 C9_2 C8_2 120.02(15) . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C11_2 121.31(16) . . ?
C9_2 C10_2 H10_2 119.3 . . ?
C11_2 C10_2 H10_2 119.3 . . ?
C10_2 C11_2 C6_2 117.37(15) . . ?
C10_2 C11_2 C14_2 122.15(15) . . ?
C6_2 C11_2 C14_2 120.41(14) . . ?
C7_2 C12_2 C13_2 114.81(14) . . ?
C7_2 C12_2 H12A_2 108.6 . . ?
C13_2 C12_2 H12A_2 108.6 . . ?
C7_2 C12_2 H12B_2 108.6 . . ?
C13_2 C12_2 H12B_2 108.6 . . ?
H12A_2 C12_2 H12B_2 107.5 . . ?
C12_2 C13_2 H13A_2 109.5 . . ?
C12_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C12_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C11_2 C14_2 C15_2 115.21(16) . . ?
C11_2 C14_2 H14A_2 108.5 . . ?
C15_2 C14_2 H14A_2 108.5 . . ?
C11_2 C14_2 H14B_2 108.5 . . ?
C15_2 C14_2 H14B_2 108.5 . . ?
H14A_2 C14_2 H14B_2 107.5 . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C17_2 C16_2 C21_2 122.21(14) . . ?
C17_2 C16_2 N5_2 119.29(13) . . ?
C21_2 C16_2 N5_2 118.12(14) . . ?
C18_2 C17_2 C16_2 117.50(14) . . ?
C18_2 C17_2 C22_2 118.75(14) . . ?
C16_2 C17_2 C22_2 123.72(14) . . ?
C19_2 C18_2 C17_2 121.49(16) . . ?
C19_2 C18_2 H18_2 119.3 . . ?
C17_2 C18_2 H18_2 119.3 . . ?
C20_2 C19_2 C18_2 119.97(15) . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C21_2 121.07(15) . . ?
C19_2 C20_2 H20_2 119.5 . . ?
C21_2 C20_2 H20_2 119.5 . . ?
C20_2 C21_2 C16_2 117.74(15) . . ?
C20_2 C21_2 C24_2 118.82(14) . . ?
C16_2 C21_2 C24_2 123.44(14) . . ?
C17_2 C22_2 C23_2 116.98(14) . . ?
C17_2 C22_2 H22A_2 108.1 . . ?
C23_2 C22_2 H22A_2 108.1 . . ?
C17_2 C22_2 H22B_2 108.1 . . ?
C23_2 C22_2 H22B_2 108.1 . . ?
H22A_2 C22_2 H22B_2 107.3 . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C21_2 C24_2 C25_2 112.06(14) . . ?
C21_2 C24_2 H24A_2 109.2 . . ?
C25_2 C24_2 H24A_2 109.2 . . ?
C21_2 C24_2 H24B_2 109.2 . . ?
C25_2 C24_2 H24B_2 109.2 . . ?
H24A_2 C24_2 H24B_2 107.9 . . ?
C24_2 C25_2 H25A_2 109.5 . . ?
C24_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
C24_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
N2_3 C1_3 N5_3 107.01(12) . . ?
N2_3 C1_3 B2_1 122.65(13) . . ?
N5_3 C1_3 B2_1 130.34(13) . . ?
C1_3 N2_3 C6_3 129.95(13) . . ?
C1_3 N2_3 C3_3 113.05(12) . . ?
C6_3 N2_3 C3_3 116.91(12) . . ?
N2_3 C3_3 C4_3 102.28(12) . . ?
N2_3 C3_3 H3A_3 111.3 . . ?
C4_3 C3_3 H3A_3 111.3 . . ?
N2_3 C3_3 H3AB_3 111.3 . . ?
C4_3 C3_3 H3AB_3 111.3 . . ?
H3A_3 C3_3 H3AB_3 109.2 . . ?
N5_3 C4_3 C3_3 102.63(12) . . ?
N5_3 C4_3 H4A_3 111.2 . . ?
C3_3 C4_3 H4A_3 111.2 . . ?
N5_3 C4_3 H4AB_3 111.2 . . ?
C3_3 C4_3 H4AB_3 111.2 . . ?
H4A_3 C4_3 H4AB_3 109.2 . . ?
C1_3 N5_3 C16_3 128.06(12) . . ?
C1_3 N5_3 C4_3 112.15(12) . . ?
C16_3 N5_3 C4_3 114.52(12) . . ?
C11_3 C6_3 C7_3 121.82(14) . . ?
C11_3 C6_3 N2_3 117.77(14) . . ?
C7_3 C6_3 N2_3 119.89(14) . . ?
C8_3 C7_3 C6_3 117.74(15) . . ?
C8_3 C7_3 C12_3 122.29(15) . . ?
C6_3 C7_3 C12_3 119.96(14) . . ?
C9_3 C8_3 C7_3 121.31(16) . . ?
C9_3 C8_3 H8_3 119.3 . . ?
C7_3 C8_3 H8_3 119.3 . . ?
C10_3 C9_3 C8_3 119.86(15) . . ?
C10_3 C9_3 H9_3 120.1 . . ?
C8_3 C9_3 H9_3 120.1 . . ?
C9_3 C10_3 C11_3 120.83(16) . . ?
C9_3 C10_3 H10_3 119.6 . . ?
C11_3 C10_3 H10_3 119.6 . . ?
C6_3 C11_3 C10_3 118.39(15) . . ?
C6_3 C11_3 C14_3 122.67(14) . . ?
C10_3 C11_3 C14_3 118.87(15) . . ?
C7_3 C12_3 C13_3 116.46(14) . . ?
C7_3 C12_3 H12A_3 108.2 . . ?
C13_3 C12_3 H12A_3 108.2 . . ?
C7_3 C12_3 H12B_3 108.2 . . ?
C13_3 C12_3 H12B_3 108.2 . . ?
H12A_3 C12_3 H12B_3 107.3 . . ?
C12_3 C13_3 H13A_3 109.5 . . ?
C12_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C12_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C11_3 C14_3 C15_3 110.67(14) . . ?
C11_3 C14_3 H14A_3 109.5 . . ?
C15_3 C14_3 H14A_3 109.5 . . ?
C11_3 C14_3 H14B_3 109.5 . . ?
C15_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 108.1 . . ?
C14_3 C15_3 H15A_3 109.5 . . ?
C14_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C14_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C17_3 C16_3 C21_3 121.76(14) . . ?
C17_3 C16_3 N5_3 120.03(13) . . ?
C21_3 C16_3 N5_3 117.49(13) . . ?
C18_3 C17_3 C16_3 118.08(14) . . ?
C18_3 C17_3 C22_3 118.27(14) . . ?
C16_3 C17_3 C22_3 123.65(14) . . ?
C19_3 C18_3 C17_3 121.26(15) . . ?
C19_3 C18_3 H18_3 119.4 . . ?
C17_3 C18_3 H18_3 119.4 . . ?
C18_3 C19_3 C20_3 120.04(14) . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C21_3 120.79(15) . . ?
C19_3 C20_3 H20_3 119.6 . . ?
C21_3 C20_3 H20_3 119.6 . . ?
C20_3 C21_3 C16_3 118.06(14) . . ?
C20_3 C21_3 C24_3 121.63(14) . . ?
C16_3 C21_3 C24_3 120.31(13) . . ?
C17_3 C22_3 C23_3 113.19(14) . . ?
C17_3 C22_3 H22A_3 108.9 . . ?
C23_3 C22_3 H22A_3 108.9 . . ?
C17_3 C22_3 H22B_3 108.9 . . ?
C23_3 C22_3 H22B_3 108.9 . . ?
H22A_3 C22_3 H22B_3 107.8 . . ?
C22_3 C23_3 H23A_3 109.5 . . ?
C22_3 C23_3 H23B_3 109.5 . . ?
H23A_3 C23_3 H23B_3 109.5 . . ?
C22_3 C23_3 H23C_3 109.5 . . ?
H23A_3 C23_3 H23C_3 109.5 . . ?
H23B_3 C23_3 H23C_3 109.5 . . ?
C21_3 C24_3 C25_3 115.45(14) . . ?
C21_3 C24_3 H24A_3 108.4 . . ?
C25_3 C24_3 H24A_3 108.4 . . ?
C21_3 C24_3 H24B_3 108.4 . . ?
C25_3 C24_3 H24B_3 108.4 . . ?
H24A_3 C24_3 H24B_3 107.5 . . ?
C24_3 C25_3 H25A_3 109.5 . . ?
C24_3 C25_3 H25B_3 109.5 . . ?
H25A_3 C25_3 H25B_3 109.5 . . ?
C24_3 C25_3 H25C_3 109.5 . . ?
H25A_3 C25_3 H25C_3 109.5 . . ?
H25B_3 C25_3 H25C_3 109.5 . . ?
N2_4 C1_4 C6_4 119.40(14) . . ?
N2_4 C1_4 B1_1 110.11(12) . . ?
C6_4 C1_4 B1_1 130.48(14) . . ?
C3_4 N2_4 C1_4 119.56(14) . . ?
C3_4 N2_4 Cu3_1 147.56(12) . . ?
C1_4 N2_4 Cu3_1 90.71(9) . . ?
N2_4 C3_4 C4_4 123.24(15) . . ?
N2_4 C3_4 H3_4 118.4 . . ?
C4_4 C3_4 H3_4 118.4 . . ?
C3_4 C4_4 C5_4 117.94(15) . . ?
C3_4 C4_4 H4_4 121.0 . . ?
C5_4 C4_4 H4_4 121.0 . . ?
C6_4 C5_4 C4_4 119.34(15) . . ?
C6_4 C5_4 H5_4 120.3 . . ?
C4_4 C5_4 H5_4 120.3 . . ?
C5_4 C6_4 C1_4 120.41(15) . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C1_4 C6_4 H6_4 119.8 . . ?

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
C1_2 B1_1 B2_1 C1_3 166.21(15) . . . . ?
C1_4 B1_1 B2_1 C1_3 -15.3(3) . . . . ?
Cu3_1 B1_1 B2_1 C1_3 -84.38(16) . . . . ?
C1_2 B1_1 B2_1 Cu3_1 -109.40(12) . . . . ?
C1_4 B1_1 B2_1 Cu3_1 69.04(16) . . . . ?
C1_4 B1_1 C1_2 N5_2 -126.90(15) . . . . ?
B2_1 B1_1 C1_2 N5_2 51.8(2) . . . . ?
Cu3_1 B1_1 C1_2 N5_2 -23.37(19) . . . . ?
C1_4 B1_1 C1_2 N2_2 54.77(19) . . . . ?
B2_1 B1_1 C1_2 N2_2 -126.50(15) . . . . ?
Cu3_1 B1_1 C1_2 N2_2 158.31(12) . . . . ?
N5_2 C1_2 N2_2 C6_2 -166.98(14) . . . . ?
B1_1 C1_2 N2_2 C6_2 11.6(2) . . . . ?
N5_2 C1_2 N2_2 C3_2 4.97(17) . . . . ?
B1_1 C1_2 N2_2 C3_2 -176.43(13) . . . . ?
C1_2 N2_2 C3_2 C4_2 -12.08(17) . . . . ?
C6_2 N2_2 C3_2 C4_2 160.70(13) . . . . ?
N2_2 C3_2 C4_2 N5_2 13.38(15) . . . . ?
N2_2 C1_2 N5_2 C16_2 -170.37(14) . . . . ?
B1_1 C1_2 N5_2 C16_2 11.1(2) . . . . ?
N2_2 C1_2 N5_2 C4_2 4.92(17) . . . . ?
B1_1 C1_2 N5_2 C4_2 -173.66(14) . . . . ?
C3_2 C4_2 N5_2 C1_2 -12.07(16) . . . . ?
C3_2 C4_2 N5_2 C16_2 163.78(13) . . . . ?
C1_2 N2_2 C6_2 C7_2 71.9(2) . . . . ?
C3_2 N2_2 C6_2 C7_2 -99.70(17) . . . . ?
C1_2 N2_2 C6_2 C11_2 -112.56(17) . . . . ?
C3_2 N2_2 C6_2 C11_2 75.89(18) . . . . ?
C11_2 C6_2 C7_2 C8_2 0.8(2) . . . . ?
N2_2 C6_2 C7_2 C8_2 176.22(13) . . . . ?
C11_2 C6_2 C7_2 C12_2 -179.80(14) . . . . ?
N2_2 C6_2 C7_2 C12_2 -4.4(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.1(2) . . . . ?
C12_2 C7_2 C8_2 C9_2 179.51(15) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.8(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 -0.3(3) . . . . ?
C9_2 C10_2 C11_2 C6_2 0.0(2) . . . . ?
C9_2 C10_2 C11_2 C14_2 177.09(16) . . . . ?
C7_2 C6_2 C11_2 C10_2 -0.3(2) . . . . ?
N2_2 C6_2 C11_2 C10_2 -175.71(14) . . . . ?
C7_2 C6_2 C11_2 C14_2 -177.43(14) . . . . ?
N2_2 C6_2 C11_2 C14_2 7.2(2) . . . . ?
C6_2 C7_2 C12_2 C13_2 81.02(19) . . . . ?
C8_2 C7_2 C12_2 C13_2 -99.62(18) . . . . ?
C10_2 C11_2 C14_2 C15_2 -17.8(2) . . . . ?
C6_2 C11_2 C14_2 C15_2 159.17(15) . . . . ?
C1_2 N5_2 C16_2 C17_2 76.6(2) . . . . ?
C4_2 N5_2 C16_2 C17_2 -98.50(17) . . . . ?
C1_2 N5_2 C16_2 C21_2 -110.39(18) . . . . ?
C4_2 N5_2 C16_2 C21_2 74.51(18) . . . . ?
C21_2 C16_2 C17_2 C18_2 1.3(2) . . . . ?
N5_2 C16_2 C17_2 C18_2 174.01(13) . . . . ?
C21_2 C16_2 C17_2 C22_2 179.29(14) . . . . ?
N5_2 C16_2 C17_2 C22_2 -8.0(2) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.3(2) . . . . ?
C22_2 C17_2 C18_2 C19_2 -178.43(15) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.1(3) . . . . ?
C18_2 C19_2 C20_2 C21_2 -0.3(3) . . . . ?
C19_2 C20_2 C21_2 C16_2 1.2(2) . . . . ?
C19_2 C20_2 C21_2 C24_2 -178.06(15) . . . . ?
C17_2 C16_2 C21_2 C20_2 -1.7(2) . . . . ?
N5_2 C16_2 C21_2 C20_2 -174.54(14) . . . . ?
C17_2 C16_2 C21_2 C24_2 177.52(14) . . . . ?
N5_2 C16_2 C21_2 C24_2 4.7(2) . . . . ?
C18_2 C17_2 C22_2 C23_2 -121.23(17) . . . . ?
C16_2 C17_2 C22_2 C23_2 60.8(2) . . . . ?
C20_2 C21_2 C24_2 C25_2 70.81(19) . . . . ?
C16_2 C21_2 C24_2 C25_2 -108.45(17) . . . . ?
B1_1 B2_1 C1_3 N2_3 178.66(15) . . . . ?
Cu3_1 B2_1 C1_3 N2_3 108.31(13) . . . . ?
B1_1 B2_1 C1_3 N5_3 -0.4(3) . . . . ?
Cu3_1 B2_1 C1_3 N5_3 -70.73(17) . . . . ?
N5_3 C1_3 N2_3 C6_3 -177.45(14) . . . . ?
B2_1 C1_3 N2_3 C6_3 3.3(2) . . . . ?
N5_3 C1_3 N2_3 C3_3 6.14(17) . . . . ?
B2_1 C1_3 N2_3 C3_3 -173.10(13) . . . . ?
C1_3 N2_3 C3_3 C4_3 -14.57(17) . . . . ?
C6_3 N2_3 C3_3 C4_3 168.51(13) . . . . ?
N2_3 C3_3 C4_3 N5_3 16.15(16) . . . . ?
N2_3 C1_3 N5_3 C16_3 158.30(14) . . . . ?
B2_1 C1_3 N5_3 C16_3 -22.5(2) . . . . ?
N2_3 C1_3 N5_3 C4_3 5.70(17) . . . . ?
B2_1 C1_3 N5_3 C4_3 -175.15(15) . . . . ?
C3_3 C4_3 N5_3 C1_3 -14.28(17) . . . . ?
C3_3 C4_3 N5_3 C16_3 -170.81(13) . . . . ?
C1_3 N2_3 C6_3 C11_3 100.65(19) . . . . ?
C3_3 N2_3 C6_3 C11_3 -83.06(18) . . . . ?
C1_3 N2_3 C6_3 C7_3 -87.5(2) . . . . ?
C3_3 N2_3 C6_3 C7_3 88.81(18) . . . . ?
C11_3 C6_3 C7_3 C8_3 -0.2(2) . . . . ?
N2_3 C6_3 C7_3 C8_3 -171.76(14) . . . . ?
C11_3 C6_3 C7_3 C12_3 -179.72(16) . . . . ?
N2_3 C6_3 C7_3 C12_3 8.8(2) . . . . ?
C6_3 C7_3 C8_3 C9_3 1.8(3) . . . . ?
C12_3 C7_3 C8_3 C9_3 -178.70(17) . . . . ?
C7_3 C8_3 C9_3 C10_3 -1.9(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 0.3(3) . . . . ?
C7_3 C6_3 C11_3 C10_3 -1.3(2) . . . . ?
N2_3 C6_3 C11_3 C10_3 170.41(14) . . . . ?
C7_3 C6_3 C11_3 C14_3 175.68(15) . . . . ?
N2_3 C6_3 C11_3 C14_3 -12.6(2) . . . . ?
C9_3 C10_3 C11_3 C6_3 1.3(3) . . . . ?
C9_3 C10_3 C11_3 C14_3 -175.81(16) . . . . ?
C8_3 C7_3 C12_3 C13_3 4.1(3) . . . . ?
C6_3 C7_3 C12_3 C13_3 -176.41(16) . . . . ?
C6_3 C11_3 C14_3 C15_3 -91.37(19) . . . . ?
C10_3 C11_3 C14_3 C15_3 85.59(19) . . . . ?
C1_3 N5_3 C16_3 C17_3 -65.0(2) . . . . ?
C4_3 N5_3 C16_3 C17_3 87.05(17) . . . . ?
C1_3 N5_3 C16_3 C21_3 124.49(16) . . . . ?
C4_3 N5_3 C16_3 C21_3 -83.44(17) . . . . ?
C21_3 C16_3 C17_3 C18_3 -0.6(2) . . . . ?
N5_3 C16_3 C17_3 C18_3 -170.68(13) . . . . ?
C21_3 C16_3 C17_3 C22_3 178.97(14) . . . . ?
N5_3 C16_3 C17_3 C22_3 8.9(2) . . . . ?
C16_3 C17_3 C18_3 C19_3 1.3(2) . . . . ?
C22_3 C17_3 C18_3 C19_3 -178.34(14) . . . . ?
C17_3 C18_3 C19_3 C20_3 -1.2(2) . . . . ?
C18_3 C19_3 C20_3 C21_3 0.5(2) . . . . ?
C19_3 C20_3 C21_3 C16_3 0.1(2) . . . . ?
C19_3 C20_3 C21_3 C24_3 -179.55(14) . . . . ?
C17_3 C16_3 C21_3 C20_3 -0.1(2) . . . . ?
N5_3 C16_3 C21_3 C20_3 170.23(13) . . . . ?
C17_3 C16_3 C21_3 C24_3 179.61(14) . . . . ?
N5_3 C16_3 C21_3 C24_3 -10.1(2) . . . . ?
C18_3 C17_3 C22_3 C23_3 72.51(19) . . . . ?
C16_3 C17_3 C22_3 C23_3 -107.07(17) . . . . ?
C20_3 C21_3 C24_3 C25_3 -5.0(2) . . . . ?
C16_3 C21_3 C24_3 C25_3 175.31(15) . . . . ?
C1_2 B1_1 C1_4 N2_4 102.22(15) . . . . ?
B2_1 B1_1 C1_4 N2_4 -76.2(2) . . . . ?
Cu3_1 B1_1 C1_4 N2_4 -16.93(12) . . . . ?
C1_2 B1_1 C1_4 C6_4 -76.54(19) . . . . ?
B2_1 B1_1 C1_4 C6_4 105.0(2) . . . . ?
Cu3_1 B1_1 C1_4 C6_4 164.30(14) . . . . ?
C6_4 C1_4 N2_4 C3_4 2.4(2) . . . . ?
B1_1 C1_4 N2_4 C3_4 -176.49(14) . . . . ?
C6_4 C1_4 N2_4 Cu3_1 -165.34(12) . . . . ?
B1_1 C1_4 N2_4 Cu3_1 15.74(11) . . . . ?
C1_4 N2_4 C3_4 C4_4 0.6(3) . . . . ?
Cu3_1 N2_4 C3_4 C4_4 157.38(16) . . . . ?
N2_4 C3_4 C4_4 C5_4 -2.8(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.9(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.1(2) . . . . ?
N2_4 C1_4 C6_4 C5_4 -3.3(2) . . . . ?
B1_1 C1_4 C6_4 C5_4 175.38(15) . . . . ?



####################################################################### 
# 
# 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_DaDu008_DaDu_a
_database_code_depnum_ccdc_archive 'CCDC 2290309'
loop_
_audit_author_name
_audit_author_address
'Dario Duwe'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H65 Ag B2 Cl N5, 1.5(C6 H6)'
_chemical_formula_sum            'C60 H74 Ag B2 Cl N5'
_chemical_formula_weight         1030.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.88640(10)
_cell_length_b                   12.68250(10)
_cell_length_c                   36.1057(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5220(10)
_cell_angle_gamma                90
_cell_volume                     10887.08(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58340
_cell_measurement_theta_min      2.4510
_cell_measurement_theta_max      75.0810


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             4344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.735
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0487
0 1 -2 0.0303
2 -1 0 0.0338
-2 1 0 0.0458
0 -1 2 0.0599
-1 0 1 0.0356
1 0 -1 0.0314
0 0 2 0.0567
0 0 -2 0.0458
1 0 1 0.0265
1 0 1 0.0229
-1 0 -1 0.0417
-2 0 -1 0.0284
-1 0 0 0.0463
2 0 0 0.0202
-2 0 0 0.0404

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -31.00  -5.00   0.50    1.21    --  -10.00 113.00 145.04   52
   2  ω    -95.00 -60.00   0.50    1.21    --  -46.00 -49.00 -80.57   70
   3  ω   -102.00 -67.00   0.50    1.21    --  -54.00 -52.00 135.19   70
   4  ω   -104.00 -66.00   0.50    1.21    --  -54.00 -43.00-171.80   76
   5  ω     16.00  66.00   0.50    1.21    --   58.71 -95.00  90.00  100
   6  ω   -110.00 -75.00   0.50    1.21    --  -62.00 -51.00 159.87   70
   7  ω   -115.00 -80.00   0.50    1.21    --  -66.00 -47.00-101.45   70
   8  ω     29.00  79.00   0.50    1.21    --   71.32 -95.00 -90.00  100
   9  ω    -96.00 -28.00   0.50    1.21    --  -76.33 112.00   0.00  136
  10  ω   -100.00 -32.00   0.50    1.21    --  -79.50 113.00 -51.92  136
  11  ω    -99.00 -44.00   0.50    1.21    --  -79.50 122.00 160.79  110
  12  ω   -127.00-101.00   0.50    1.21    --  -79.50-120.00 -31.26   52
  13  ω   -126.00-100.00   0.50    1.21    --  -79.50 -52.00 140.22   52
  14  ω   -125.00 -97.00   0.50    1.21    --  -79.50-116.00 165.77   56
  15  ω   -119.00 -94.00   0.50    1.21    --  -79.50-119.00 -74.23   50
  16  ω   -126.00-101.00   0.50    1.21    --  -79.50-119.00 -91.06   50
  17  ω   -128.00-103.00   0.50    1.21    --  -79.50 -50.00-108.75   50
  18  ω   -102.00 -38.00   0.50    1.21    --  -79.50 127.00  67.19  128
  19  ω   -126.00 -98.00   0.50    1.21    --  -79.50-115.00-135.90   56
  20  ω   -121.00 -96.00   0.50    1.21    --  -79.50 -65.00-161.29   50
  21  ω     94.00 119.00   0.50    1.21    --   82.00  59.00  16.34   50
  22  ω     36.00  61.00   0.50    1.21    --   82.37-112.00 -60.00   50
  23  ω     40.00  66.00   0.50    1.21    --   82.37-112.00 -30.00   52
  24  ω     74.00 100.00   0.50    1.21    --   82.37-112.00  30.00   52
  25  ω     93.00 127.00   0.50    1.21    --   82.37  15.00-180.00   68
  26  ω    102.00 127.00   0.50    1.21    --   82.37  15.00  90.00   50
  27  ω     43.00  68.00   0.50    1.21    --   82.37 -95.00   0.00   50
  28  ω     75.00 100.00   0.50    1.21    --   82.37-112.00-180.00   50
  29  ω     35.00  61.00   0.50    1.21    --   82.37-112.00-120.00   52
  30  ω     75.00 100.00   0.50    1.21    --   82.37-112.00   0.00   50
  31  ω     36.00  62.00   0.50    1.21    --   82.37-112.00-180.00   52
  32  ω     74.00 100.00   0.50    1.21    --   82.37-112.00 -30.00   52
  33  ω     53.00  81.00   0.50    1.21    --   85.25 -85.00 -66.46   56
  34  ω     44.00  69.00   0.50    1.21    --   85.25 -73.00 175.98   50
  35  ω     37.00  83.00   0.50    1.21    --   85.25-125.00 130.27   92
  36  ω     38.00  64.00   0.50    1.21    --   85.25-134.00 -22.43   52
  37  ω     56.00  82.00   0.50    1.21    --   85.25 -90.00  18.04   52
  38  ω     43.00  68.00   0.50    1.21    --   85.25 -97.00 -60.61   50
  39  ω    101.00 135.00   0.50    1.21    --   85.25  36.00  13.72   68
  40  ω     72.00  98.00   0.50    1.21    --   85.25-105.00-174.53   52
  41  ω     39.00  64.00   0.50    1.21    --   85.25-105.00-174.53   50
  42  ω    102.00 128.00   0.50    1.21    --   85.25  58.00 158.10   52
  43  ω     59.00 101.00   0.50    1.21    --   85.25-118.00 155.96   84
  44  ω     38.00  63.00   0.50    1.21    --   85.25-119.00 -77.57   50
  45  ω     98.00 123.00   0.50    1.21    --   85.25  62.00  99.17   50
  46  ω     40.00  86.00   0.50    1.21    --   85.25-140.00  17.36   92
  47  ω     92.00 137.00   0.50    1.21    --   85.25  27.00 -13.38   90
  48  ω     39.00  76.00   0.50    1.21    --   85.25-138.00 -55.01   74
  49  ω     38.00  73.00   0.50    1.21    --   85.25-129.00  93.69   70
  50  ω     61.00  98.00   0.50    1.21    --   85.25-105.00-140.15   74
  51  ω    104.00 137.00   0.50    1.21    --   85.25  34.00-131.91   66
  52  ω    109.00 135.00   0.50    1.21    --   85.25  31.00  35.56   52
  53  ω     58.00  99.00   0.50    1.21    --   85.25-108.00  82.69   82
  54  ω     98.00 126.00   0.50    1.21    --   85.25  41.00 139.14   56
  55  ω     38.00  77.00   0.50    1.21    --   85.25-131.00   1.78   78
  56  ω    106.00 131.00   0.50    1.21    --   85.25  45.00 178.82   50
  57  ω     54.00  97.00   0.50    1.21    --   85.25-101.00-172.12   86
  58  ω    106.00 132.00   0.50    1.21    --   85.25  45.00  72.13   52
  59  ω    101.00 132.00   0.50    1.21    --   85.25 118.00-139.11   62
  60  ω     43.00  99.00   0.50    1.21    --   85.25-110.00 161.77  112
  61  ω     46.00  71.00   0.50    1.21    --   85.25 -81.00 147.53   50
  62  ω     43.00  99.00   0.50    1.21    --   85.25-107.00  53.38  112
  63  ω    104.00 130.00   0.50    1.21    --   85.25  30.00-143.51   52
  64  ω    110.00 136.00   0.50    1.21    --   85.25  43.00 107.35   52
  65  ω     99.00 125.00   0.50    1.21    --   85.25  51.00  83.22   52
  66  ω     40.00 109.00   0.50    1.21    --   85.25-140.00  59.93  138
  67  ω    102.00 127.00   0.50    1.21    --   85.25 115.00 -16.52   50
  68  ω     46.00  71.00   0.50    1.21    --   85.25 -74.00-130.81   50
  69  ω     36.00  95.00   0.50    1.21    --   85.25-119.00   9.26  118
  70  ω     43.00  99.00   0.50    1.21    --   85.25-106.00-108.64  112
  71  ω     61.00  96.00   0.50    1.21    --   85.25-103.00 -84.30   70
  72  ω     75.00 100.00   0.50    1.21    --   85.25-111.00 -44.56   50
  73  ω     72.00  99.00   0.50    1.21    --   85.25-106.00 107.11   54

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            112988
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         75.496
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11200
_reflns_number_gt                10438
_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.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The displacement parameters of atoms C1_8 and C1_18 were constrained to the 
same value with EADP keyword. The coordinates of atoms C1_8 and C1_18 were 
constrained to the same value. The displacement parameters of atoms C1_10 to 
C6_10, C1_8 to N6_18, C1_7 to C10_17, C1_6 to C10_16, C1_5 to C10_15 and C1_4 
to C10_14 were restrained to the same value with similarity restraint SIMU. 
The 1--2 and 1--3 distances in PYR residue were restrained to the same values 
with SAME. Reflections [-4 0 4] and [0 0 6] were omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+22.7070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11200
_refine_ls_number_parameters     1066
_refine_ls_number_restraints     2056
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_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_10 C 0.7438(3) 1.1801(3) 0.49406(15) 0.0525(15) Uani 0.5 1 d G U P A -1
H1_10 H 0.740967 1.253162 0.488369 0.063 Uiso 0.5 1 calc R U P A -1
C2_10 C 0.7677(2) 1.1475(3) 0.52880(12) 0.0489(14) Uani 0.5 1 d G U P A -1
H2_10 H 0.781179 1.198298 0.546855 0.059 Uiso 0.5 1 calc R U P A -1
C3_10 C 0.7719(2) 1.0406(3) 0.53713(9) 0.0523(14) Uani 0.5 1 d G U P A -1
H3_10 H 0.788245 1.018370 0.560876 0.063 Uiso 0.5 1 calc R U P A -1
C4_10 C 0.7522(3) 0.9664(3) 0.51072(11) 0.0617(16) Uani 0.5 1 d G U P A -1
H4_10 H 0.755097 0.893304 0.516411 0.074 Uiso 0.5 1 calc R U P A -1
C5_10 C 0.7283(2) 0.9989(3) 0.47598(10) 0.0663(17) Uani 0.5 1 d G U P A -1
H5_10 H 0.714885 0.948165 0.457925 0.080 Uiso 0.5 1 calc R U P A -1
C6_10 C 0.7241(3) 1.1058(4) 0.46765(11) 0.0603(17) Uani 0.5 1 d G U P A -1
H6_10 H 0.707820 1.128093 0.443903 0.072 Uiso 0.5 1 calc R U P A -1
B1_1 B 0.57273(11) 0.5326(2) 0.37219(7) 0.0316(6) Uani 1 1 d . . . . .
H1_1 H 0.5471(12) 0.607(2) 0.3784(8) 0.038 Uiso 1 1 d . U . . .
B2_1 B 0.59305(9) 0.5227(2) 0.33075(7) 0.0248(5) Uani 1 1 d . . . . .
Ag3_1 Ag 0.51279(2) 0.41940(2) 0.33773(2) 0.02755(6) Uani 1 1 d . . . . .
Cl4_1 Cl 0.44640(2) 0.27544(5) 0.32803(2) 0.03151(12) Uani 1 1 d . . . . .
C1_2 C 0.57936(8) 0.62595(17) 0.30581(6) 0.0234(4) Uani 1 1 d . . . . .
N2_2 N 0.61847(7) 0.67735(14) 0.28802(5) 0.0251(4) Uani 1 1 d . . . . .
C3_2 C 0.59683(9) 0.77429(19) 0.26937(8) 0.0329(5) Uani 1 1 d . . . . .
H3A_2 H 0.605782 0.776729 0.243175 0.039 Uiso 1 1 calc R U . . .
H3AB_2 H 0.612178 0.838002 0.282549 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.53377(9) 0.76392(19) 0.27186(8) 0.0334(5) Uani 1 1 d . . . . .
H4A_2 H 0.517761 0.829939 0.280977 0.040 Uiso 1 1 calc R U . . .
H4AB_2 H 0.513798 0.745430 0.247420 0.040 Uiso 1 1 calc R U . . .
N5_2 N 0.53059(7) 0.67789(14) 0.29875(5) 0.0259(4) Uani 1 1 d . . . . .
C1_3 C 0.58026(10) 0.4652(2) 0.40868(7) 0.0367(6) Uani 1 1 d . . . . .
N2_3 N 0.55055(9) 0.4879(2) 0.43786(6) 0.0429(5) Uani 1 1 d . . . . .
C3_3 C 0.56610(16) 0.4228(3) 0.47029(9) 0.0693(12) Uani 1 1 d . . . . .
H3A_3 H 0.532420 0.394177 0.480751 0.083 Uiso 1 1 calc R U . . .
H3AB_3 H 0.588886 0.462990 0.489825 0.083 Uiso 1 1 calc R U . . .
C4_3 C 0.60026(11) 0.3358(3) 0.45465(7) 0.0493(8) Uani 1 1 d . . . . .
H4A_3 H 0.635117 0.321416 0.470999 0.059 Uiso 1 1 calc R U . . .
H4AB_3 H 0.578175 0.269869 0.451089 0.059 Uiso 1 1 calc R U . . .
N5_3 N 0.61285(9) 0.3808(2) 0.41878(6) 0.0423(5) Uani 1 1 d . . . . .
C1_4 C 0.6792(4) 0.6679(18) 0.2980(4) 0.0244(12) Uani 0.436(19) 1 d D U P B 1
C2_4 C 0.7037(4) 0.7054(10) 0.3322(3) 0.0282(12) Uani 0.436(19) 1 d D U P B 1
C3_4 C 0.7623(4) 0.6987(10) 0.3388(3) 0.0295(13) Uani 0.436(19) 1 d D U P B 1
H3_4 H 0.780255 0.721041 0.362114 0.035 Uiso 0.436(19) 1 calc R U P B 1
C4_4 C 0.7942(4) 0.6602(11) 0.3121(3) 0.0286(13) Uani 0.436(19) 1 d D U P B 1
H4_4 H 0.833987 0.657386 0.317020 0.034 Uiso 0.436(19) 1 calc R U P B 1
C5_4 C 0.7692(4) 0.6255(12) 0.2783(3) 0.0269(13) Uani 0.436(19) 1 d D U P B 1
H5_4 H 0.791996 0.599550 0.260231 0.032 Uiso 0.436(19) 1 calc R U P B 1
C6_4 C 0.7104(4) 0.6279(14) 0.2702(3) 0.0251(11) Uani 0.436(19) 1 d D U P B 1
C7_4 C 0.6689(4) 0.7510(9) 0.3611(3) 0.0331(15) Uani 0.436(19) 1 d D U P B 1
H7A_4 H 0.639860 0.797938 0.348498 0.040 Uiso 0.436(19) 1 calc R U P B 1
H7AB_4 H 0.649189 0.692702 0.372635 0.040 Uiso 0.436(19) 1 calc R U P B 1
C8_4 C 0.7022(5) 0.8124(10) 0.3913(3) 0.052(2) Uani 0.436(19) 1 d D U P B 1
H8A_4 H 0.676355 0.850039 0.406226 0.078 Uiso 0.436(19) 1 calc R U P B 1
H8B_4 H 0.726407 0.863338 0.380147 0.078 Uiso 0.436(19) 1 calc R U P B 1
H8C_4 H 0.725439 0.763882 0.407356 0.078 Uiso 0.436(19) 1 calc R U P B 1
C9_4 C 0.6814(5) 0.5877(14) 0.2342(3) 0.0286(13) Uani 0.436(19) 1 d D U P B 1
H9A_4 H 0.662003 0.647690 0.220885 0.034 Uiso 0.436(19) 1 calc R U P B 1
H9AB_4 H 0.652114 0.536665 0.240020 0.034 Uiso 0.436(19) 1 calc R U P B 1
C10_4 C 0.7187(6) 0.5352(16) 0.2083(4) 0.042(2) Uani 0.436(19) 1 d D U P B 1
H10A_4 H 0.695493 0.504998 0.187036 0.064 Uiso 0.436(19) 1 calc R U P B 1
H10B_4 H 0.740464 0.479025 0.221592 0.064 Uiso 0.436(19) 1 calc R U P B 1
H10C_4 H 0.744504 0.587450 0.199332 0.064 Uiso 0.436(19) 1 calc R U P B 1
C1_14 C 0.6782(3) 0.6663(14) 0.2930(3) 0.0242(10) Uani 0.564(19) 1 d D U P B 2
C2_14 C 0.7059(3) 0.7112(8) 0.3251(2) 0.0283(11) Uani 0.564(19) 1 d D U P B 2
C3_14 C 0.7646(3) 0.7040(7) 0.3293(3) 0.0291(12) Uani 0.564(19) 1 d D U P B 2
H3_14 H 0.784965 0.731225 0.351122 0.035 Uiso 0.564(19) 1 calc R U P B 2
C4_14 C 0.7932(3) 0.6579(8) 0.3021(3) 0.0276(11) Uani 0.564(19) 1 d D U P B 2
H4_14 H 0.833058 0.653103 0.305628 0.033 Uiso 0.564(19) 1 calc R U P B 2
C5_14 C 0.7650(3) 0.6186(9) 0.2700(3) 0.0260(11) Uani 0.564(19) 1 d D U P B 2
H5_14 H 0.785722 0.588963 0.251356 0.031 Uiso 0.564(19) 1 calc R U P B 2
C6_14 C 0.7060(3) 0.6216(10) 0.2644(3) 0.0244(9) Uani 0.564(19) 1 d D U P B 2
C7_14 C 0.6731(3) 0.7656(7) 0.3534(3) 0.0339(13) Uani 0.564(19) 1 d D U P B 2
H7A_14 H 0.641835 0.805029 0.339693 0.041 Uiso 0.564(19) 1 calc R U P B 2
H7AB_14 H 0.656131 0.710633 0.368202 0.041 Uiso 0.564(19) 1 calc R U P B 2
C8_14 C 0.7049(4) 0.8404(9) 0.3798(3) 0.065(2) Uani 0.564(19) 1 d D U P B 2
H8A_14 H 0.678902 0.873009 0.395822 0.098 Uiso 0.564(19) 1 calc R U P B 2
H8B_14 H 0.722375 0.895246 0.365665 0.098 Uiso 0.564(19) 1 calc R U P B 2
H8C_14 H 0.734073 0.801714 0.395147 0.098 Uiso 0.564(19) 1 calc R U P B 2
C9_14 C 0.6736(4) 0.5764(10) 0.2303(3) 0.0279(11) Uani 0.564(19) 1 d D U P B 2
H9A_14 H 0.652260 0.634194 0.216975 0.033 Uiso 0.564(19) 1 calc R U P B 2
H9AB_14 H 0.645795 0.525408 0.238367 0.033 Uiso 0.564(19) 1 calc R U P B 2
C10_14 C 0.7082(5) 0.5214(11) 0.2031(3) 0.0355(17) Uani 0.564(19) 1 d D U P B 2
H10A_14 H 0.683302 0.495439 0.181907 0.053 Uiso 0.564(19) 1 calc R U P B 2
H10B_14 H 0.728363 0.461993 0.215534 0.053 Uiso 0.564(19) 1 calc R U P B 2
H10C_14 H 0.735300 0.571282 0.194296 0.053 Uiso 0.564(19) 1 calc R U P B 2
C1_5 C 0.4765(4) 0.6443(10) 0.3077(4) 0.0250(11) Uani 0.477(9) 1 d D U P C 1
C2_5 C 0.4506(3) 0.6977(6) 0.3354(2) 0.0320(10) Uani 0.477(9) 1 d D U P C 1
C3_5 C 0.3953(3) 0.6693(6) 0.3408(2) 0.0319(11) Uani 0.477(9) 1 d D U P C 1
H3_5 H 0.376776 0.703661 0.359575 0.038 Uiso 0.477(9) 1 calc R U P C 1
C4_5 C 0.3674(3) 0.5925(5) 0.3195(2) 0.0292(12) Uani 0.477(9) 1 d D U P C 1
H4_5 H 0.330360 0.572612 0.324179 0.035 Uiso 0.477(9) 1 calc R U P C 1
C5_5 C 0.3927(3) 0.5445(6) 0.2913(2) 0.0272(11) Uani 0.477(9) 1 d D U P C 1
H5_5 H 0.372618 0.492431 0.276518 0.033 Uiso 0.477(9) 1 calc R U P C 1
C6_5 C 0.4477(3) 0.5710(7) 0.2841(2) 0.0256(10) Uani 0.477(9) 1 d D U P C 1
C7_5 C 0.4809(3) 0.7822(5) 0.35921(19) 0.0385(12) Uani 0.477(9) 1 d D U P C 1
H7A_5 H 0.484150 0.759058 0.385519 0.046 Uiso 0.477(9) 1 calc R U P C 1
H7AB_5 H 0.519419 0.790266 0.351681 0.046 Uiso 0.477(9) 1 calc R U P C 1
C8_5 C 0.4517(4) 0.8882(6) 0.3563(3) 0.067(2) Uani 0.477(9) 1 d D U P C 1
H8A_5 H 0.475503 0.941236 0.369751 0.101 Uiso 0.477(9) 1 calc R U P C 1
H8B_5 H 0.415707 0.883403 0.367149 0.101 Uiso 0.477(9) 1 calc R U P C 1
H8C_5 H 0.444881 0.908471 0.330045 0.101 Uiso 0.477(9) 1 calc R U P C 1
C9_5 C 0.4731(3) 0.5203(7) 0.2519(2) 0.0303(13) Uani 0.477(9) 1 d D U P C 1
H9A_5 H 0.469707 0.442802 0.253924 0.036 Uiso 0.477(9) 1 calc R U P C 1
H9AB_5 H 0.513660 0.537799 0.253471 0.036 Uiso 0.477(9) 1 calc R U P C 1
C10_5 C 0.4457(4) 0.5550(11) 0.2143(2) 0.0353(19) Uani 0.477(9) 1 d D U P C 1
H10A_5 H 0.458088 0.508970 0.194914 0.053 Uiso 0.477(9) 1 calc R U P C 1
H10B_5 H 0.456484 0.627926 0.209560 0.053 Uiso 0.477(9) 1 calc R U P C 1
H10C_5 H 0.404705 0.550551 0.214220 0.053 Uiso 0.477(9) 1 calc R U P C 1
C1_15 C 0.4747(3) 0.6564(9) 0.3089(4) 0.0259(11) Uani 0.523(9) 1 d D U P C 2
C2_15 C 0.4539(3) 0.7206(5) 0.3359(2) 0.0326(10) Uani 0.523(9) 1 d D U P C 2
C3_15 C 0.3998(3) 0.6998(6) 0.3459(2) 0.0349(11) Uani 0.523(9) 1 d D U P C 2
H3_15 H 0.384943 0.741830 0.364457 0.042 Uiso 0.523(9) 1 calc R U P C 2
C4_15 C 0.3680(2) 0.6195(5) 0.32936(19) 0.0308(11) Uani 0.523(9) 1 d D U P C 2
H4_15 H 0.331951 0.604706 0.337177 0.037 Uiso 0.523(9) 1 calc R U P C 2
C5_15 C 0.3878(3) 0.5605(5) 0.3016(2) 0.0278(11) Uani 0.523(9) 1 d D U P C 2
H5_15 H 0.364581 0.507363 0.289665 0.033 Uiso 0.523(9) 1 calc R U P C 2
C6_15 C 0.4420(3) 0.5773(7) 0.2905(2) 0.0251(9) Uani 0.523(9) 1 d D U P C 2
C7_15 C 0.4833(3) 0.8192(5) 0.35107(19) 0.0421(12) Uani 0.523(9) 1 d D U P C 2
H7A_15 H 0.522140 0.820172 0.343652 0.050 Uiso 0.523(9) 1 calc R U P C 2
H7AB_15 H 0.485697 0.817751 0.378595 0.050 Uiso 0.523(9) 1 calc R U P C 2
C8_15 C 0.4531(3) 0.9187(5) 0.3371(2) 0.0538(17) Uani 0.523(9) 1 d D U P C 2
H8A_15 H 0.473355 0.980488 0.347792 0.081 Uiso 0.523(9) 1 calc R U P C 2
H8B_15 H 0.414733 0.918501 0.344644 0.081 Uiso 0.523(9) 1 calc R U P C 2
H8C_15 H 0.451602 0.921566 0.309924 0.081 Uiso 0.523(9) 1 calc R U P C 2
C9_15 C 0.4611(3) 0.5152(6) 0.25837(19) 0.0260(11) Uani 0.523(9) 1 d D U P C 2
H9A_15 H 0.453739 0.439420 0.262306 0.031 Uiso 0.523(9) 1 calc R U P C 2
H9AB_15 H 0.502242 0.524231 0.257973 0.031 Uiso 0.523(9) 1 calc R U P C 2
C10_15 C 0.4321(4) 0.5485(10) 0.2210(2) 0.0357(18) Uani 0.523(9) 1 d D U P C 2
H10A_15 H 0.443748 0.501864 0.201550 0.054 Uiso 0.523(9) 1 calc R U P C 2
H10B_15 H 0.442446 0.621296 0.215746 0.054 Uiso 0.523(9) 1 calc R U P C 2
H10C_15 H 0.391232 0.543739 0.221708 0.054 Uiso 0.523(9) 1 calc R U P C 2
C1_6 C 0.5084(2) 0.5761(5) 0.4408(4) 0.0401(9) Uani 0.587(4) 1 d D U P D 1
C2_6 C 0.45255(19) 0.5444(5) 0.4328(4) 0.0381(8) Uani 0.587(4) 1 d D U P D 1
C3_6 C 0.4106(2) 0.6192(4) 0.4373(2) 0.0435(10) Uani 0.587(4) 1 d D U P D 1
H3_6 H 0.372225 0.599416 0.432909 0.052 Uiso 0.587(4) 1 calc R U P D 1
C4_6 C 0.4241(2) 0.7211(4) 0.44810(17) 0.0498(10) Uani 0.587(4) 1 d D U P D 1
H4_6 H 0.395044 0.770666 0.450939 0.060 Uiso 0.587(4) 1 calc R U P D 1
C5_6 C 0.4797(2) 0.7514(4) 0.45477(16) 0.0525(10) Uani 0.587(4) 1 d D U P D 1
H5_6 H 0.488407 0.821853 0.462136 0.063 Uiso 0.587(4) 1 calc R U P D 1
C6_6 C 0.52353(19) 0.6796(4) 0.45083(17) 0.0507(9) Uani 0.587(4) 1 d D U P D 1
C7_6 C 0.43763(18) 0.4312(3) 0.42319(16) 0.0363(11) Uani 0.587(4) 1 d D U P D 1
H7A_6 H 0.448277 0.386372 0.445192 0.044 Uiso 0.587(4) 1 calc R U P D 1
H7AB_6 H 0.459893 0.407704 0.402954 0.044 Uiso 0.587(4) 1 calc R U P D 1
C8_6 C 0.37575(16) 0.4152(4) 0.41102(15) 0.0428(11) Uani 0.587(4) 1 d D U P D 1
H8A_6 H 0.368981 0.341076 0.404335 0.064 Uiso 0.587(4) 1 calc R U P D 1
H8B_6 H 0.364737 0.459885 0.389397 0.064 Uiso 0.587(4) 1 calc R U P D 1
H8C_6 H 0.353503 0.434255 0.431446 0.064 Uiso 0.587(4) 1 calc R U P D 1
C9_6 C 0.5845(2) 0.7112(5) 0.45759(19) 0.0665(12) Uani 0.587(4) 1 d D U P D 1
H9A_6 H 0.595068 0.714862 0.484750 0.080 Uiso 0.587(4) 1 calc R U P D 1
H9AB_6 H 0.607915 0.656037 0.447321 0.080 Uiso 0.587(4) 1 calc R U P D 1
C10_6 C 0.5971(4) 0.8149(7) 0.4405(3) 0.141(4) Uani 0.587(4) 1 d D U P D 1
H10A_6 H 0.623426 0.854647 0.457790 0.211 Uiso 0.587(4) 1 calc R U P D 1
H10B_6 H 0.562214 0.855185 0.435460 0.211 Uiso 0.587(4) 1 calc R U P D 1
H10C_6 H 0.614041 0.802962 0.417233 0.211 Uiso 0.587(4) 1 calc R U P D 1
C1_16 C 0.5138(3) 0.5620(7) 0.4409(6) 0.0409(12) Uani 0.413(4) 1 d D U P D 2
C2_16 C 0.4555(3) 0.5507(7) 0.4344(6) 0.0388(10) Uani 0.413(4) 1 d D U P D 2
C3_16 C 0.4228(3) 0.6389(6) 0.4413(3) 0.0438(11) Uani 0.413(4) 1 d D U P D 2
H3_16 H 0.383102 0.635505 0.435869 0.053 Uiso 0.413(4) 1 calc R U P D 2
C4_16 C 0.4471(3) 0.7305(5) 0.4557(2) 0.0467(12) Uani 0.413(4) 1 d D U P D 2
H4_16 H 0.424170 0.789803 0.459706 0.056 Uiso 0.413(4) 1 calc R U P D 2
C5_16 C 0.5045(3) 0.7368(5) 0.4642(2) 0.0531(12) Uani 0.413(4) 1 d D U P D 2
H5_16 H 0.520413 0.799530 0.475001 0.064 Uiso 0.413(4) 1 calc R U P D 2
C6_16 C 0.5397(2) 0.6520(5) 0.4572(3) 0.0517(11) Uani 0.413(4) 1 d D U P D 2
C7_16 C 0.4312(3) 0.4531(6) 0.4150(2) 0.0440(14) Uani 0.413(4) 1 d D U P D 2
H7A_16 H 0.417634 0.471898 0.389074 0.053 Uiso 0.413(4) 1 calc R U P D 2
H7AB_16 H 0.461659 0.400554 0.413978 0.053 Uiso 0.413(4) 1 calc R U P D 2
C8_16 C 0.3836(4) 0.4028(8) 0.4330(4) 0.077(2) Uani 0.413(4) 1 d D U P D 2
H8A_16 H 0.366106 0.348239 0.416519 0.116 Uiso 0.413(4) 1 calc R U P D 2
H8B_16 H 0.355613 0.456511 0.437541 0.116 Uiso 0.413(4) 1 calc R U P D 2
H8C_16 H 0.398213 0.370775 0.456706 0.116 Uiso 0.413(4) 1 calc R U P D 2
C9_16 C 0.6027(2) 0.6551(7) 0.4640(3) 0.0627(14) Uani 0.413(4) 1 d D U P D 2
H9A_16 H 0.615812 0.584955 0.473261 0.075 Uiso 0.413(4) 1 calc R U P D 2
H9AB_16 H 0.618124 0.666532 0.439839 0.075 Uiso 0.413(4) 1 calc R U P D 2
C10_16 C 0.6274(3) 0.7359(8) 0.4905(3) 0.073(2) Uani 0.413(4) 1 d D U P D 2
H10A_16 H 0.667434 0.720862 0.496830 0.110 Uiso 0.413(4) 1 calc R U P D 2
H10B_16 H 0.607923 0.734202 0.513214 0.110 Uiso 0.413(4) 1 calc R U P D 2
H10C_16 H 0.623115 0.805795 0.479080 0.110 Uiso 0.413(4) 1 calc R U P D 2
C1_7 C 0.6575(3) 0.3298(13) 0.4010(6) 0.0437(13) Uani 0.445(6) 1 d D U P E 1
C2_7 C 0.6445(4) 0.2410(10) 0.3790(5) 0.0439(12) Uani 0.445(6) 1 d D U P E 1
C3_7 C 0.6885(5) 0.1886(9) 0.3637(4) 0.0483(14) Uani 0.445(6) 1 d D U P E 1
H3_7 H 0.680869 0.126237 0.349544 0.058 Uiso 0.445(6) 1 calc R U P E 1
C4_7 C 0.7428(4) 0.2267(9) 0.3689(4) 0.0520(14) Uani 0.445(6) 1 d D U P E 1
H4_7 H 0.772954 0.187355 0.360543 0.062 Uiso 0.445(6) 1 calc R U P E 1
C5_7 C 0.7528(3) 0.3225(7) 0.3865(2) 0.0527(13) Uani 0.445(6) 1 d D U P E 1
H5_7 H 0.785351 0.362313 0.382604 0.063 Uiso 0.445(6) 1 calc R U P E 1
C6_7 C 0.7136(3) 0.3605(5) 0.41055(19) 0.0502(11) Uani 0.445(6) 1 d D U P E 1
C7_7 C 0.5852(4) 0.1996(8) 0.3713(3) 0.0472(15) Uani 0.445(6) 1 d D U P E 1
H7A_7 H 0.574213 0.201451 0.344195 0.057 Uiso 0.445(6) 1 calc R U P E 1
H7AB_7 H 0.559224 0.246217 0.383488 0.057 Uiso 0.445(6) 1 calc R U P E 1
C8_7 C 0.5792(5) 0.0879(9) 0.3853(3) 0.057(2) Uani 0.445(6) 1 d D U P E 1
H8A_7 H 0.540621 0.063299 0.378612 0.086 Uiso 0.445(6) 1 calc R U P E 1
H8B_7 H 0.587382 0.086506 0.412410 0.086 Uiso 0.445(6) 1 calc R U P E 1
H8C_7 H 0.605565 0.041731 0.373896 0.086 Uiso 0.445(6) 1 calc R U P E 1
C9_7 C 0.7281(3) 0.4523(5) 0.43614(15) 0.0529(13) Uani 0.445(6) 1 d D U P E 1
H9A_7 H 0.765955 0.440437 0.449238 0.063 Uiso 0.445(6) 1 calc R U P E 1
H9AB_7 H 0.700929 0.454652 0.455150 0.063 Uiso 0.445(6) 1 calc R U P E 1
C10_7 C 0.7277(3) 0.5574(6) 0.4167(2) 0.066(2) Uani 0.445(6) 1 d D U P E 1
H10A_7 H 0.738436 0.612912 0.434888 0.100 Uiso 0.445(6) 1 calc R U P E 1
H10B_7 H 0.689941 0.571671 0.404691 0.100 Uiso 0.445(6) 1 calc R U P E 1
H10C_7 H 0.754611 0.556037 0.397813 0.100 Uiso 0.445(6) 1 calc R U P E 1
C1_17 C 0.6559(2) 0.3346(9) 0.3992(5) 0.0424(11) Uani 0.555(6) 1 d D U P E 2
C2_17 C 0.6464(3) 0.2369(7) 0.3818(4) 0.0438(11) Uani 0.555(6) 1 d D U P E 2
C3_17 C 0.6924(4) 0.1852(7) 0.3686(3) 0.0490(13) Uani 0.555(6) 1 d D U P E 2
H3_17 H 0.686454 0.121258 0.355081 0.059 Uiso 0.555(6) 1 calc R U P E 2
C4_17 C 0.7459(3) 0.2257(7) 0.3748(3) 0.0524(13) Uani 0.555(6) 1 d D U P E 2
H4_17 H 0.776424 0.191648 0.364692 0.063 Uiso 0.555(6) 1 calc R U P E 2
C5_17 C 0.7550(2) 0.3157(5) 0.39583(19) 0.0552(12) Uani 0.555(6) 1 d D U P E 2
H5_17 H 0.791995 0.333197 0.406045 0.066 Uiso 0.555(6) 1 calc R U P E 2
C6_17 C 0.7092(2) 0.3824(4) 0.40224(16) 0.0494(11) Uani 0.555(6) 1 d D U P E 2
C7_17 C 0.5894(3) 0.1845(6) 0.3777(3) 0.0476(14) Uani 0.555(6) 1 d D U P E 2
H7A_17 H 0.577454 0.174408 0.350934 0.057 Uiso 0.555(6) 1 calc R U P E 2
H7AB_17 H 0.561739 0.231900 0.387967 0.057 Uiso 0.555(6) 1 calc R U P E 2
C8_17 C 0.5885(4) 0.0789(7) 0.3972(2) 0.0583(19) Uani 0.555(6) 1 d D U P E 2
H8A_17 H 0.550241 0.050073 0.394162 0.087 Uiso 0.555(6) 1 calc R U P E 2
H8B_17 H 0.600369 0.088135 0.423739 0.087 Uiso 0.555(6) 1 calc R U P E 2
H8C_17 H 0.614198 0.030268 0.386299 0.087 Uiso 0.555(6) 1 calc R U P E 2
C9_17 C 0.7191(2) 0.4898(4) 0.41943(14) 0.0558(12) Uani 0.555(6) 1 d D U P E 2
H9A_17 H 0.684025 0.531474 0.415034 0.067 Uiso 0.555(6) 1 calc R U P E 2
H9AB_17 H 0.748436 0.526261 0.406644 0.067 Uiso 0.555(6) 1 calc R U P E 2
C10_17 C 0.7370(3) 0.4882(6) 0.46066(14) 0.0705(17) Uani 0.555(6) 1 d D U P E 2
H10A_17 H 0.744859 0.560352 0.469419 0.106 Uiso 0.555(6) 1 calc R U P E 2
H10B_17 H 0.770959 0.445143 0.465467 0.106 Uiso 0.555(6) 1 calc R U P E 2
H10C_17 H 0.706753 0.458196 0.473869 0.106 Uiso 0.555(6) 1 calc R U P E 2
C1_8 C 0.62661(9) 0.43751(17) 0.30868(6) 0.0239(4) Uani 0.952(16) 1 d D U P F 1
C2_8 C 0.68512(13) 0.4223(4) 0.31330(9) 0.0288(6) Uani 0.952(16) 1 d D U P F 1
H2_8 H 0.707587 0.463257 0.331059 0.035 Uiso 0.952(16) 1 calc R U P F 1
C3_8 C 0.71031(16) 0.3481(3) 0.29216(9) 0.0312(7) Uani 0.952(16) 1 d D U P F 1
H3_8 H 0.749849 0.337495 0.295404 0.037 Uiso 0.952(16) 1 calc R U P F 1
C4_8 C 0.67703(16) 0.2897(3) 0.26627(11) 0.0315(6) Uani 0.952(16) 1 d D U P F 1
H4_8 H 0.692882 0.237618 0.251496 0.038 Uiso 0.952(16) 1 calc R U P F 1
C5_8 C 0.61977(16) 0.3097(2) 0.26265(12) 0.0307(7) Uani 0.952(16) 1 d D U P F 1
H5_8 H 0.596871 0.270399 0.244626 0.037 Uiso 0.952(16) 1 calc R U P F 1
N6_8 N 0.59459(11) 0.3806(2) 0.28283(8) 0.0261(6) Uani 0.952(16) 1 d D U P F 1
C1_18 C 0.62661(9) 0.43751(17) 0.30868(6) 0.0239(4) Uani 0.048(16) 1 d D U P F
2
C2_18 C 0.5918(16) 0.395(7) 0.2788(18) 0.0266(14) Uani 0.048(16) 1 d D U P F 2
H2_18 H 0.553589 0.415949 0.274769 0.032 Uiso 0.048(16) 1 calc R U P F 2
C3_18 C 0.613(2) 0.322(5) 0.2551(15) 0.0290(15) Uani 0.048(16) 1 d D U P F 2
H3_18 H 0.589077 0.290218 0.235689 0.035 Uiso 0.048(16) 1 calc R U P F 2
C4_18 C 0.669(3) 0.296(6) 0.2602(16) 0.0305(15) Uani 0.048(16) 1 d D U P F 2
H4_18 H 0.687049 0.257099 0.242193 0.037 Uiso 0.048(16) 1 calc R U P F 2
C5_18 C 0.6994(18) 0.331(5) 0.2928(16) 0.0301(15) Uani 0.048(16) 1 d D U P F 2
H5_18 H 0.736182 0.303359 0.298816 0.036 Uiso 0.048(16) 1 calc R U P F 2
N6_18 N 0.6796(11) 0.400(5) 0.3163(12) 0.0275(14) Uani 0.048(16) 1 d D U P F 2
C1_9 C 0.57165(19) 0.9683(3) 0.52923(12) 0.0726(10) Uani 1 1 d . . . . .
H1_9 H 0.556533 0.991273 0.505292 0.087 Uiso 1 1 calc R U . . .
C2_9 C 0.54133(19) 0.9033(3) 0.55013(12) 0.0717(10) Uani 1 1 d . . . . .
H2_9 H 0.504546 0.882478 0.540559 0.086 Uiso 1 1 calc R U . . .
C3_9 C 0.56272(18) 0.8672(3) 0.58465(10) 0.0642(9) Uani 1 1 d . . . . .
H3_9 H 0.541131 0.820754 0.598230 0.077 Uiso 1 1 calc R U . . .
C4_9 C 0.61517(18) 0.8985(3) 0.59938(11) 0.0659(10) Uani 1 1 d . . . . .
H4_9 H 0.629962 0.874591 0.623277 0.079 Uiso 1 1 calc R U . . .
C5_9 C 0.64607(18) 0.9648(3) 0.57912(13) 0.0751(11) Uani 1 1 d . . . . .
H5_9 H 0.682296 0.987105 0.589274 0.090 Uiso 1 1 calc R U . . .
C6_9 C 0.62496(18) 0.9997(3) 0.54381(13) 0.0714(11) Uani 1 1 d . . . . .
H6_9 H 0.646891 1.044637 0.529896 0.086 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
C1_10 C2_10 1.3900 . ?
C1_10 C6_10 1.3900 . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.3900 . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.3900 . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.3900 . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.3900 . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
B1_1 C1_3 1.566(4) . ?
B1_1 B2_1 1.622(3) . ?
B1_1 Ag3_1 2.305(3) . ?
B1_1 H1_1 1.16(3) . ?
B2_1 C1_18 1.603(3) . ?
B2_1 C1_8 1.603(3) . ?
B2_1 C1_2 1.605(3) . ?
B2_1 Ag3_1 2.356(2) . ?
Ag3_1 Cl4_1 2.4216(5) . ?
C1_2 N5_2 1.341(3) . ?
C1_2 N2_2 1.351(3) . ?
N2_2 C1_14 1.428(8) . ?
N2_2 C1_4 1.466(11) . ?
N2_2 C3_2 1.471(3) . ?
C3_2 C4_2 1.523(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 N5_2 1.467(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
N5_2 C1_5 1.427(7) . ?
N5_2 C1_15 1.444(6) . ?
C1_3 N5_3 1.353(4) . ?
C1_3 N2_3 1.357(3) . ?
N2_3 C1_16 1.297(7) . ?
N2_3 C3_3 1.452(4) . ?
N2_3 C1_6 1.516(5) . ?
C3_3 C4_3 1.514(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 N5_3 1.473(3) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
N5_3 C1_17 1.428(8) . ?
N5_3 C1_7 1.448(9) . ?
C1_4 C2_4 1.396(4) . ?
C1_4 C6_4 1.403(4) . ?
C2_4 C3_4 1.400(4) . ?
C2_4 C7_4 1.512(4) . ?
C3_4 C4_4 1.375(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.377(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.406(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.503(4) . ?
C7_4 C8_4 1.505(4) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7AB_4 0.9900 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 C10_4 1.509(4) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9AB_4 0.9900 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C1_14 C2_14 1.399(3) . ?
C1_14 C6_14 1.400(3) . ?
C2_14 C3_14 1.399(3) . ?
C2_14 C7_14 1.510(4) . ?
C3_14 C4_14 1.379(4) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.378(4) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.405(3) . ?
C5_14 H5_14 0.9500 . ?
C6_14 C9_14 1.504(4) . ?
C7_14 C8_14 1.498(4) . ?
C7_14 H7A_14 0.9900 . ?
C7_14 H7AB_14 0.9900 . ?
C8_14 H8A_14 0.9800 . ?
C8_14 H8B_14 0.9800 . ?
C8_14 H8C_14 0.9800 . ?
C9_14 C10_14 1.512(4) . ?
C9_14 H9A_14 0.9900 . ?
C9_14 H9AB_14 0.9900 . ?
C10_14 H10A_14 0.9800 . ?
C10_14 H10B_14 0.9800 . ?
C10_14 H10C_14 0.9800 . ?
C1_5 C6_5 1.398(4) . ?
C1_5 C2_5 1.400(4) . ?
C2_5 C3_5 1.400(4) . ?
C2_5 C7_5 1.513(4) . ?
C3_5 C4_5 1.374(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.373(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.406(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.506(4) . ?
C7_5 C8_5 1.513(4) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7AB_5 0.9900 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 C10_5 1.513(4) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9AB_5 0.9900 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_15 C2_15 1.398(3) . ?
C1_15 C6_15 1.400(3) . ?
C2_15 C3_15 1.399(3) . ?
C2_15 C7_15 1.511(4) . ?
C3_15 C4_15 1.374(4) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.371(4) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.408(4) . ?
C5_15 H5_15 0.9500 . ?
C6_15 C9_15 1.508(4) . ?
C7_15 C8_15 1.516(4) . ?
C7_15 H7A_15 0.9900 . ?
C7_15 H7AB_15 0.9900 . ?
C8_15 H8A_15 0.9800 . ?
C8_15 H8B_15 0.9800 . ?
C8_15 H8C_15 0.9800 . ?
C9_15 C10_15 1.515(4) . ?
C9_15 H9A_15 0.9900 . ?
C9_15 H9AB_15 0.9900 . ?
C10_15 H10A_15 0.9800 . ?
C10_15 H10B_15 0.9800 . ?
C10_15 H10C_15 0.9800 . ?
C1_6 C2_6 1.396(3) . ?
C1_6 C6_6 1.400(4) . ?
C2_6 C3_6 1.400(3) . ?
C2_6 C7_6 1.512(4) . ?
C3_6 C4_6 1.378(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.380(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.406(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C9_6 1.507(4) . ?
C7_6 C8_6 1.515(4) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7AB_6 0.9900 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 C10_6 1.496(5) . ?
C9_6 H9A_6 0.9900 . ?
C9_6 H9AB_6 0.9900 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_16 C2_16 1.397(4) . ?
C1_16 C6_16 1.402(4) . ?
C2_16 C3_16 1.400(4) . ?
C2_16 C7_16 1.511(4) . ?
C3_16 C4_16 1.379(4) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.377(4) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.404(4) . ?
C5_16 H5_16 0.9500 . ?
C6_16 C9_16 1.502(4) . ?
C7_16 C8_16 1.505(4) . ?
C7_16 H7A_16 0.9900 . ?
C7_16 H7AB_16 0.9900 . ?
C8_16 H8A_16 0.9800 . ?
C8_16 H8B_16 0.9800 . ?
C8_16 H8C_16 0.9800 . ?
C9_16 C10_16 1.484(4) . ?
C9_16 H9A_16 0.9900 . ?
C9_16 H9AB_16 0.9900 . ?
C10_16 H10A_16 0.9800 . ?
C10_16 H10B_16 0.9800 . ?
C10_16 H10C_16 0.9800 . ?
C1_7 C2_7 1.397(4) . ?
C1_7 C6_7 1.407(4) . ?
C2_7 C3_7 1.401(4) . ?
C2_7 C7_7 1.511(4) . ?
C3_7 C4_7 1.379(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.381(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.419(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C9_7 1.506(4) . ?
C7_7 C8_7 1.514(4) . ?
C7_7 H7A_7 0.9900 . ?
C7_7 H7AB_7 0.9900 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 C10_7 1.507(4) . ?
C9_7 H9A_7 0.9900 . ?
C9_7 H9AB_7 0.9900 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C1_17 C2_17 1.397(4) . ?
C1_17 C6_17 1.405(4) . ?
C2_17 C3_17 1.401(3) . ?
C2_17 C7_17 1.510(4) . ?
C3_17 C4_17 1.377(4) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.376(4) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.420(4) . ?
C5_17 H5_17 0.9500 . ?
C6_17 C9_17 1.507(4) . ?
C7_17 C8_17 1.513(4) . ?
C7_17 H7A_17 0.9900 . ?
C7_17 H7AB_17 0.9900 . ?
C8_17 H8A_17 0.9800 . ?
C8_17 H8B_17 0.9800 . ?
C8_17 H8C_17 0.9800 . ?
C9_17 C10_17 1.509(4) . ?
C9_17 H9A_17 0.9900 . ?
C9_17 H9AB_17 0.9900 . ?
C10_17 H10A_17 0.9800 . ?
C10_17 H10B_17 0.9800 . ?
C10_17 H10C_17 0.9800 . ?
C1_8 N6_8 1.356(3) . ?
C1_8 C2_8 1.405(3) . ?
C2_8 C3_8 1.385(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.383(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.385(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 N6_8 1.337(3) . ?
C5_8 H5_8 0.9500 . ?
C1_18 N6_18 1.357(6) . ?
C1_18 C2_18 1.406(6) . ?
C2_18 C3_18 1.386(6) . ?
C2_18 H2_18 0.9500 . ?
C3_18 C4_18 1.383(6) . ?
C3_18 H3_18 0.9500 . ?
C4_18 C5_18 1.386(6) . ?
C4_18 H4_18 0.9500 . ?
C5_18 N6_18 1.337(6) . ?
C5_18 H5_18 0.9500 . ?
C1_9 C2_9 1.370(6) . ?
C1_9 C6_9 1.389(6) . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.379(6) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.371(6) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.375(6) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.397(6) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?

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
C2_10 C1_10 C6_10 120.0 . . ?
C2_10 C1_10 H1_10 120.0 . . ?
C6_10 C1_10 H1_10 120.0 . . ?
C1_10 C2_10 C3_10 120.0 . . ?
C1_10 C2_10 H2_10 120.0 . . ?
C3_10 C2_10 H2_10 120.0 . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C5_10 C4_10 C3_10 120.0 . . ?
C5_10 C4_10 H4_10 120.0 . . ?
C3_10 C4_10 H4_10 120.0 . . ?
C6_10 C5_10 C4_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C5_10 C6_10 H6_10 120.0 . . ?
C1_10 C6_10 H6_10 120.0 . . ?
C1_3 B1_1 B2_1 135.6(2) . . ?
C1_3 B1_1 Ag3_1 97.46(17) . . ?
B2_1 B1_1 Ag3_1 71.32(13) . . ?
C1_3 B1_1 H1_1 107.4(14) . . ?
B2_1 B1_1 H1_1 117.0(14) . . ?
Ag3_1 B1_1 H1_1 107.4(14) . . ?
C1_18 B2_1 C1_2 110.85(18) . . ?
C1_8 B2_1 C1_2 110.85(18) . . ?
C1_18 B2_1 B1_1 136.0(2) . . ?
C1_8 B2_1 B1_1 136.0(2) . . ?
C1_2 B2_1 B1_1 113.1(2) . . ?
C1_18 B2_1 Ag3_1 97.41(14) . . ?
C1_8 B2_1 Ag3_1 97.41(14) . . ?
C1_2 B2_1 Ag3_1 112.94(14) . . ?
B1_1 B2_1 Ag3_1 67.98(12) . . ?
B1_1 Ag3_1 B2_1 40.70(9) . . ?
B1_1 Ag3_1 Cl4_1 155.70(7) . . ?
B2_1 Ag3_1 Cl4_1 158.81(6) . . ?
N5_2 C1_2 N2_2 107.49(19) . . ?
N5_2 C1_2 B2_1 129.33(19) . . ?
N2_2 C1_2 B2_1 123.18(18) . . ?
C1_2 N2_2 C1_14 128.4(8) . . ?
C1_2 N2_2 C1_4 123.8(9) . . ?
C1_2 N2_2 C3_2 113.08(17) . . ?
C1_14 N2_2 C3_2 116.3(8) . . ?
C1_4 N2_2 C3_2 118.5(10) . . ?
N2_2 C3_2 C4_2 101.93(18) . . ?
N2_2 C3_2 H3A_2 111.4 . . ?
C4_2 C3_2 H3A_2 111.4 . . ?
N2_2 C3_2 H3AB_2 111.4 . . ?
C4_2 C3_2 H3AB_2 111.4 . . ?
H3A_2 C3_2 H3AB_2 109.2 . . ?
N5_2 C4_2 C3_2 102.58(18) . . ?
N5_2 C4_2 H4A_2 111.3 . . ?
C3_2 C4_2 H4A_2 111.3 . . ?
N5_2 C4_2 H4AB_2 111.3 . . ?
C3_2 C4_2 H4AB_2 111.3 . . ?
H4A_2 C4_2 H4AB_2 109.2 . . ?
C1_2 N5_2 C1_5 126.8(7) . . ?
C1_2 N5_2 C1_15 131.8(7) . . ?
C1_2 N5_2 C4_2 113.04(18) . . ?
C1_5 N5_2 C4_2 118.5(7) . . ?
C1_15 N5_2 C4_2 114.6(7) . . ?
N5_3 C1_3 N2_3 106.8(2) . . ?
N5_3 C1_3 B1_1 132.4(2) . . ?
N2_3 C1_3 B1_1 120.8(2) . . ?
C1_16 N2_3 C1_3 128.8(10) . . ?
C1_16 N2_3 C3_3 117.9(10) . . ?
C1_3 N2_3 C3_3 113.2(2) . . ?
C1_3 N2_3 C1_6 127.7(6) . . ?
C3_3 N2_3 C1_6 119.0(6) . . ?
N2_3 C3_3 C4_3 102.7(2) . . ?
N2_3 C3_3 H3A_3 111.2 . . ?
C4_3 C3_3 H3A_3 111.2 . . ?
N2_3 C3_3 H3AB_3 111.2 . . ?
C4_3 C3_3 H3AB_3 111.2 . . ?
H3A_3 C3_3 H3AB_3 109.1 . . ?
N5_3 C4_3 C3_3 102.0(3) . . ?
N5_3 C4_3 H4A_3 111.4 . . ?
C3_3 C4_3 H4A_3 111.4 . . ?
N5_3 C4_3 H4AB_3 111.4 . . ?
C3_3 C4_3 H4AB_3 111.4 . . ?
H4A_3 C4_3 H4AB_3 109.2 . . ?
C1_3 N5_3 C1_17 127.9(8) . . ?
C1_3 N5_3 C1_7 131.5(11) . . ?
C1_3 N5_3 C4_3 112.5(2) . . ?
C1_17 N5_3 C4_3 119.6(8) . . ?
C1_7 N5_3 C4_3 115.9(11) . . ?
C2_4 C1_4 C6_4 123.3(4) . . ?
C2_4 C1_4 N2_2 120.7(5) . . ?
C6_4 C1_4 N2_2 115.8(5) . . ?
C1_4 C2_4 C3_4 117.3(4) . . ?
C1_4 C2_4 C7_4 121.9(4) . . ?
C3_4 C2_4 C7_4 120.8(4) . . ?
C4_4 C3_4 C2_4 120.9(4) . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C3_4 C4_4 C5_4 120.7(4) . . ?
C3_4 C4_4 H4_4 119.6 . . ?
C5_4 C4_4 H4_4 119.6 . . ?
C4_4 C5_4 C6_4 121.2(4) . . ?
C4_4 C5_4 H5_4 119.4 . . ?
C6_4 C5_4 H5_4 119.4 . . ?
C1_4 C6_4 C5_4 116.5(4) . . ?
C1_4 C6_4 C9_4 120.6(4) . . ?
C5_4 C6_4 C9_4 122.8(4) . . ?
C8_4 C7_4 C2_4 114.3(5) . . ?
C8_4 C7_4 H7A_4 108.7 . . ?
C2_4 C7_4 H7A_4 108.7 . . ?
C8_4 C7_4 H7AB_4 108.7 . . ?
C2_4 C7_4 H7AB_4 108.7 . . ?
H7A_4 C7_4 H7AB_4 107.6 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 C10_4 115.8(5) . . ?
C6_4 C9_4 H9A_4 108.3 . . ?
C10_4 C9_4 H9A_4 108.3 . . ?
C6_4 C9_4 H9AB_4 108.3 . . ?
C10_4 C9_4 H9AB_4 108.3 . . ?
H9A_4 C9_4 H9AB_4 107.4 . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C9_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C2_14 C1_14 C6_14 123.9(3) . . ?
C2_14 C1_14 N2_2 116.8(4) . . ?
C6_14 C1_14 N2_2 119.0(4) . . ?
C1_14 C2_14 C3_14 116.8(3) . . ?
C1_14 C2_14 C7_14 120.8(3) . . ?
C3_14 C2_14 C7_14 122.4(3) . . ?
C4_14 C3_14 C2_14 120.7(3) . . ?
C4_14 C3_14 H3_14 119.6 . . ?
C2_14 C3_14 H3_14 119.6 . . ?
C5_14 C4_14 C3_14 121.1(3) . . ?
C5_14 C4_14 H4_14 119.4 . . ?
C3_14 C4_14 H4_14 119.4 . . ?
C4_14 C5_14 C6_14 120.9(3) . . ?
C4_14 C5_14 H5_14 119.5 . . ?
C6_14 C5_14 H5_14 119.5 . . ?
C1_14 C6_14 C5_14 116.4(3) . . ?
C1_14 C6_14 C9_14 121.0(3) . . ?
C5_14 C6_14 C9_14 122.5(3) . . ?
C8_14 C7_14 C2_14 117.1(4) . . ?
C8_14 C7_14 H7A_14 108.0 . . ?
C2_14 C7_14 H7A_14 108.0 . . ?
C8_14 C7_14 H7AB_14 108.0 . . ?
C2_14 C7_14 H7AB_14 108.0 . . ?
H7A_14 C7_14 H7AB_14 107.3 . . ?
C7_14 C8_14 H8A_14 109.5 . . ?
C7_14 C8_14 H8B_14 109.5 . . ?
H8A_14 C8_14 H8B_14 109.5 . . ?
C7_14 C8_14 H8C_14 109.5 . . ?
H8A_14 C8_14 H8C_14 109.5 . . ?
H8B_14 C8_14 H8C_14 109.5 . . ?
C6_14 C9_14 C10_14 115.8(4) . . ?
C6_14 C9_14 H9A_14 108.3 . . ?
C10_14 C9_14 H9A_14 108.3 . . ?
C6_14 C9_14 H9AB_14 108.3 . . ?
C10_14 C9_14 H9AB_14 108.3 . . ?
H9A_14 C9_14 H9AB_14 107.4 . . ?
C9_14 C10_14 H10A_14 109.5 . . ?
C9_14 C10_14 H10B_14 109.5 . . ?
H10A_14 C10_14 H10B_14 109.5 . . ?
C9_14 C10_14 H10C_14 109.5 . . ?
H10A_14 C10_14 H10C_14 109.5 . . ?
H10B_14 C10_14 H10C_14 109.5 . . ?
C6_5 C1_5 C2_5 122.2(4) . . ?
C6_5 C1_5 N5_2 117.5(5) . . ?
C2_5 C1_5 N5_2 119.4(4) . . ?
C3_5 C2_5 C1_5 117.5(3) . . ?
C3_5 C2_5 C7_5 120.6(4) . . ?
C1_5 C2_5 C7_5 121.8(4) . . ?
C4_5 C3_5 C2_5 121.2(4) . . ?
C4_5 C3_5 H3_5 119.4 . . ?
C2_5 C3_5 H3_5 119.4 . . ?
C5_5 C4_5 C3_5 120.3(4) . . ?
C5_5 C4_5 H4_5 119.9 . . ?
C3_5 C4_5 H4_5 119.9 . . ?
C4_5 C5_5 C6_5 121.2(4) . . ?
C4_5 C5_5 H5_5 119.4 . . ?
C6_5 C5_5 H5_5 119.4 . . ?
C1_5 C6_5 C5_5 117.3(4) . . ?
C1_5 C6_5 C9_5 123.0(4) . . ?
C5_5 C6_5 C9_5 119.7(4) . . ?
C8_5 C7_5 C2_5 113.4(4) . . ?
C8_5 C7_5 H7A_5 108.9 . . ?
C2_5 C7_5 H7A_5 108.9 . . ?
C8_5 C7_5 H7AB_5 108.9 . . ?
C2_5 C7_5 H7AB_5 108.9 . . ?
H7A_5 C7_5 H7AB_5 107.7 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 C10_5 113.3(4) . . ?
C6_5 C9_5 H9A_5 108.9 . . ?
C10_5 C9_5 H9A_5 108.9 . . ?
C6_5 C9_5 H9AB_5 108.9 . . ?
C10_5 C9_5 H9AB_5 108.9 . . ?
H9A_5 C9_5 H9AB_5 107.7 . . ?
C9_5 C10_5 H10A_5 109.5 . . ?
C9_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C9_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C2_15 C1_15 C6_15 122.0(3) . . ?
C2_15 C1_15 N5_2 117.8(4) . . ?
C6_15 C1_15 N5_2 120.1(4) . . ?
C1_15 C2_15 C3_15 118.0(3) . . ?
C1_15 C2_15 C7_15 123.4(4) . . ?
C3_15 C2_15 C7_15 118.1(4) . . ?
C4_15 C3_15 C2_15 120.8(4) . . ?
C4_15 C3_15 H3_15 119.6 . . ?
C2_15 C3_15 H3_15 119.6 . . ?
C5_15 C4_15 C3_15 120.5(4) . . ?
C5_15 C4_15 H4_15 119.8 . . ?
C3_15 C4_15 H4_15 119.8 . . ?
C4_15 C5_15 C6_15 121.2(4) . . ?
C4_15 C5_15 H5_15 119.4 . . ?
C6_15 C5_15 H5_15 119.4 . . ?
C1_15 C6_15 C5_15 117.3(3) . . ?
C1_15 C6_15 C9_15 122.9(4) . . ?
C5_15 C6_15 C9_15 119.7(4) . . ?
C2_15 C7_15 C8_15 112.3(4) . . ?
C2_15 C7_15 H7A_15 109.2 . . ?
C8_15 C7_15 H7A_15 109.2 . . ?
C2_15 C7_15 H7AB_15 109.2 . . ?
C8_15 C7_15 H7AB_15 109.2 . . ?
H7A_15 C7_15 H7AB_15 107.9 . . ?
C7_15 C8_15 H8A_15 109.5 . . ?
C7_15 C8_15 H8B_15 109.5 . . ?
H8A_15 C8_15 H8B_15 109.5 . . ?
C7_15 C8_15 H8C_15 109.5 . . ?
H8A_15 C8_15 H8C_15 109.5 . . ?
H8B_15 C8_15 H8C_15 109.5 . . ?
C6_15 C9_15 C10_15 113.0(4) . . ?
C6_15 C9_15 H9A_15 109.0 . . ?
C10_15 C9_15 H9A_15 109.0 . . ?
C6_15 C9_15 H9AB_15 109.0 . . ?
C10_15 C9_15 H9AB_15 109.0 . . ?
H9A_15 C9_15 H9AB_15 107.8 . . ?
C9_15 C10_15 H10A_15 109.5 . . ?
C9_15 C10_15 H10B_15 109.5 . . ?
H10A_15 C10_15 H10B_15 109.5 . . ?
C9_15 C10_15 H10C_15 109.5 . . ?
H10A_15 C10_15 H10C_15 109.5 . . ?
H10B_15 C10_15 H10C_15 109.5 . . ?
C2_6 C1_6 C6_6 122.7(3) . . ?
C2_6 C1_6 N2_3 113.7(3) . . ?
C6_6 C1_6 N2_3 123.6(3) . . ?
C1_6 C2_6 C3_6 117.4(3) . . ?
C1_6 C2_6 C7_6 121.3(3) . . ?
C3_6 C2_6 C7_6 121.0(3) . . ?
C4_6 C3_6 C2_6 121.2(4) . . ?
C4_6 C3_6 H3_6 119.4 . . ?
C2_6 C3_6 H3_6 119.4 . . ?
C3_6 C4_6 C5_6 120.3(4) . . ?
C3_6 C4_6 H4_6 119.8 . . ?
C5_6 C4_6 H4_6 119.8 . . ?
C4_6 C5_6 C6_6 121.0(4) . . ?
C4_6 C5_6 H5_6 119.5 . . ?
C6_6 C5_6 H5_6 119.5 . . ?
C1_6 C6_6 C5_6 117.2(3) . . ?
C1_6 C6_6 C9_6 120.9(4) . . ?
C5_6 C6_6 C9_6 121.9(4) . . ?
C2_6 C7_6 C8_6 113.3(4) . . ?
C2_6 C7_6 H7A_6 108.9 . . ?
C8_6 C7_6 H7A_6 108.9 . . ?
C2_6 C7_6 H7AB_6 108.9 . . ?
C8_6 C7_6 H7AB_6 108.9 . . ?
H7A_6 C7_6 H7AB_6 107.7 . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C10_6 C9_6 C6_6 113.4(5) . . ?
C10_6 C9_6 H9A_6 108.9 . . ?
C6_6 C9_6 H9A_6 108.9 . . ?
C10_6 C9_6 H9AB_6 108.9 . . ?
C6_6 C9_6 H9AB_6 108.9 . . ?
H9A_6 C9_6 H9AB_6 107.7 . . ?
C9_6 C10_6 H10A_6 109.5 . . ?
C9_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C9_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
N2_3 C1_16 C2_16 125.7(5) . . ?
N2_3 C1_16 C6_16 110.5(5) . . ?
C2_16 C1_16 C6_16 123.1(4) . . ?
C1_16 C2_16 C3_16 117.0(4) . . ?
C1_16 C2_16 C7_16 119.5(4) . . ?
C3_16 C2_16 C7_16 122.7(5) . . ?
C4_16 C3_16 C2_16 121.2(4) . . ?
C4_16 C3_16 H3_16 119.4 . . ?
C2_16 C3_16 H3_16 119.4 . . ?
C5_16 C4_16 C3_16 120.5(4) . . ?
C5_16 C4_16 H4_16 119.8 . . ?
C3_16 C4_16 H4_16 119.8 . . ?
C4_16 C5_16 C6_16 121.1(4) . . ?
C4_16 C5_16 H5_16 119.4 . . ?
C6_16 C5_16 H5_16 119.4 . . ?
C1_16 C6_16 C5_16 116.8(4) . . ?
C1_16 C6_16 C9_16 119.0(4) . . ?
C5_16 C6_16 C9_16 124.0(4) . . ?
C8_16 C7_16 C2_16 114.8(6) . . ?
C8_16 C7_16 H7A_16 108.6 . . ?
C2_16 C7_16 H7A_16 108.6 . . ?
C8_16 C7_16 H7AB_16 108.6 . . ?
C2_16 C7_16 H7AB_16 108.6 . . ?
H7A_16 C7_16 H7AB_16 107.5 . . ?
C7_16 C8_16 H8A_16 109.5 . . ?
C7_16 C8_16 H8B_16 109.5 . . ?
H8A_16 C8_16 H8B_16 109.5 . . ?
C7_16 C8_16 H8C_16 109.5 . . ?
H8A_16 C8_16 H8C_16 109.5 . . ?
H8B_16 C8_16 H8C_16 109.5 . . ?
C10_16 C9_16 C6_16 116.9(5) . . ?
C10_16 C9_16 H9A_16 108.1 . . ?
C6_16 C9_16 H9A_16 108.1 . . ?
C10_16 C9_16 H9AB_16 108.1 . . ?
C6_16 C9_16 H9AB_16 108.1 . . ?
H9A_16 C9_16 H9AB_16 107.3 . . ?
C9_16 C10_16 H10A_16 109.5 . . ?
C9_16 C10_16 H10B_16 109.5 . . ?
H10A_16 C10_16 H10B_16 109.5 . . ?
C9_16 C10_16 H10C_16 109.5 . . ?
H10A_16 C10_16 H10C_16 109.5 . . ?
H10B_16 C10_16 H10C_16 109.5 . . ?
C2_7 C1_7 C6_7 121.1(4) . . ?
C2_7 C1_7 N5_3 118.6(5) . . ?
C6_7 C1_7 N5_3 119.6(5) . . ?
C1_7 C2_7 C3_7 118.2(4) . . ?
C1_7 C2_7 C7_7 122.5(4) . . ?
C3_7 C2_7 C7_7 119.2(4) . . ?
C4_7 C3_7 C2_7 120.7(4) . . ?
C4_7 C3_7 H3_7 119.6 . . ?
C2_7 C3_7 H3_7 119.6 . . ?
C3_7 C4_7 C5_7 119.3(4) . . ?
C3_7 C4_7 H4_7 120.3 . . ?
C5_7 C4_7 H4_7 120.3 . . ?
C4_7 C5_7 C6_7 119.0(5) . . ?
C4_7 C5_7 H5_7 120.5 . . ?
C6_7 C5_7 H5_7 120.5 . . ?
C1_7 C6_7 C5_7 115.2(5) . . ?
C1_7 C6_7 C9_7 121.4(4) . . ?
C5_7 C6_7 C9_7 120.8(4) . . ?
C2_7 C7_7 C8_7 112.4(5) . . ?
C2_7 C7_7 H7A_7 109.1 . . ?
C8_7 C7_7 H7A_7 109.1 . . ?
C2_7 C7_7 H7AB_7 109.1 . . ?
C8_7 C7_7 H7AB_7 109.1 . . ?
H7A_7 C7_7 H7AB_7 107.8 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C6_7 C9_7 C10_7 114.0(5) . . ?
C6_7 C9_7 H9A_7 108.7 . . ?
C10_7 C9_7 H9A_7 108.7 . . ?
C6_7 C9_7 H9AB_7 108.7 . . ?
C10_7 C9_7 H9AB_7 108.7 . . ?
H9A_7 C9_7 H9AB_7 107.6 . . ?
C9_7 C10_7 H10A_7 109.5 . . ?
C9_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C9_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C2_17 C1_17 C6_17 121.6(4) . . ?
C2_17 C1_17 N5_3 119.5(5) . . ?
C6_17 C1_17 N5_3 118.3(4) . . ?
C1_17 C2_17 C3_17 118.0(3) . . ?
C1_17 C2_17 C7_17 122.7(4) . . ?
C3_17 C2_17 C7_17 119.3(4) . . ?
C4_17 C3_17 C2_17 121.1(4) . . ?
C4_17 C3_17 H3_17 119.5 . . ?
C2_17 C3_17 H3_17 119.5 . . ?
C5_17 C4_17 C3_17 119.6(4) . . ?
C5_17 C4_17 H4_17 120.2 . . ?
C3_17 C4_17 H4_17 120.2 . . ?
C4_17 C5_17 C6_17 120.0(4) . . ?
C4_17 C5_17 H5_17 120.0 . . ?
C6_17 C5_17 H5_17 120.0 . . ?
C1_17 C6_17 C5_17 115.9(4) . . ?
C1_17 C6_17 C9_17 121.8(4) . . ?
C5_17 C6_17 C9_17 120.9(4) . . ?
C2_17 C7_17 C8_17 113.4(4) . . ?
C2_17 C7_17 H7A_17 108.9 . . ?
C8_17 C7_17 H7A_17 108.9 . . ?
C2_17 C7_17 H7AB_17 108.9 . . ?
C8_17 C7_17 H7AB_17 108.9 . . ?
H7A_17 C7_17 H7AB_17 107.7 . . ?
C7_17 C8_17 H8A_17 109.5 . . ?
C7_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
C7_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C6_17 C9_17 C10_17 114.4(4) . . ?
C6_17 C9_17 H9A_17 108.7 . . ?
C10_17 C9_17 H9A_17 108.7 . . ?
C6_17 C9_17 H9AB_17 108.7 . . ?
C10_17 C9_17 H9AB_17 108.7 . . ?
H9A_17 C9_17 H9AB_17 107.6 . . ?
C9_17 C10_17 H10A_17 109.5 . . ?
C9_17 C10_17 H10B_17 109.5 . . ?
H10A_17 C10_17 H10B_17 109.5 . . ?
C9_17 C10_17 H10C_17 109.5 . . ?
H10A_17 C10_17 H10C_17 109.5 . . ?
H10B_17 C10_17 H10C_17 109.5 . . ?
N6_8 C1_8 C2_8 119.8(2) . . ?
N6_8 C1_8 B2_1 115.16(19) . . ?
C2_8 C1_8 B2_1 125.0(2) . . ?
C3_8 C2_8 C1_8 120.5(2) . . ?
C3_8 C2_8 H2_8 119.7 . . ?
C1_8 C2_8 H2_8 119.7 . . ?
C4_8 C3_8 C2_8 119.0(2) . . ?
C4_8 C3_8 H3_8 120.5 . . ?
C2_8 C3_8 H3_8 120.5 . . ?
C3_8 C4_8 C5_8 117.6(2) . . ?
C3_8 C4_8 H4_8 121.2 . . ?
C5_8 C4_8 H4_8 121.2 . . ?
N6_8 C5_8 C4_8 124.3(3) . . ?
N6_8 C5_8 H5_8 117.8 . . ?
C4_8 C5_8 H5_8 117.8 . . ?
C5_8 N6_8 C1_8 118.7(2) . . ?
N6_18 C1_18 C2_18 119.4(7) . . ?
N6_18 C1_18 B2_1 129.7(14) . . ?
C2_18 C1_18 B2_1 110.8(14) . . ?
C3_18 C2_18 C1_18 120.5(7) . . ?
C3_18 C2_18 H2_18 119.8 . . ?
C1_18 C2_18 H2_18 119.8 . . ?
C4_18 C3_18 C2_18 118.8(8) . . ?
C4_18 C3_18 H3_18 120.6 . . ?
C2_18 C3_18 H3_18 120.6 . . ?
C3_18 C4_18 C5_18 117.2(9) . . ?
C3_18 C4_18 H4_18 121.4 . . ?
C5_18 C4_18 H4_18 121.4 . . ?
N6_18 C5_18 C4_18 124.0(9) . . ?
N6_18 C5_18 H5_18 118.0 . . ?
C4_18 C5_18 H5_18 118.0 . . ?
C5_18 N6_18 C1_18 118.8(7) . . ?
C2_9 C1_9 C6_9 118.5(4) . . ?
C2_9 C1_9 H1_9 120.7 . . ?
C6_9 C1_9 H1_9 120.7 . . ?
C1_9 C2_9 C3_9 121.8(4) . . ?
C1_9 C2_9 H2_9 119.1 . . ?
C3_9 C2_9 H2_9 119.1 . . ?
C4_9 C3_9 C2_9 120.0(4) . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C3_9 C4_9 C5_9 119.2(4) . . ?
C3_9 C4_9 H4_9 120.4 . . ?
C5_9 C4_9 H4_9 120.4 . . ?
C4_9 C5_9 C6_9 120.9(4) . . ?
C4_9 C5_9 H5_9 119.5 . . ?
C6_9 C5_9 H5_9 119.5 . . ?
C1_9 C6_9 C5_9 119.5(4) . . ?
C1_9 C6_9 H6_9 120.3 . . ?
C5_9 C6_9 H6_9 120.3 . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2290308'
loop_
_audit_author_name
_audit_author_address
'Dario Duwe'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-02-07
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         '2(C51 H65 Au B2 Cl2 Cu N5), 3(C6 H6)'
_chemical_formula_sum            'C120 H148 Au2 B4 Cl4 Cu2 N10'
_chemical_formula_weight         2436.53
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'


_cell_length_a                   35.642(9)
_cell_length_b                   11.768(3)
_cell_length_c                   26.907(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.525(12)
_cell_angle_gamma                90
_cell_volume                     11058(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.39
_cell_special_details            
;
 Uncertainties of the unit cell parameters were calculated as standard 
 deviations of 32 cells obtained from a subset of all reflections. These sets 
 of refelctions were selected using the Monte Carlo method.
;

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   
;
 Incident beam scaling, empirical absorption correction using spherical 
 harmonics, and outlier rejection was employed as implemented in SADABS. 
 Additional spherical absorption correction with mu*r value set to 0.2 was 
 applied.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the crystal 
 was immersed in a film of perfluoropolyether oil, mounted on a polyimide 
 loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.1000
-1.00 -1.00 1.00 0.1500
-1.00 1.00 -1.00 0.1010
-1.00 0.00 0.00 0.0200
-1.00 0.00 -1.00 0.0430
-1.00 0.00 1.00 0.1130
0.00 1.00 1.00 0.1370
0.00 -1.00 -1.00 0.1280
0.00 1.00 0.00 0.1050
0.00 -1.00 0.00 0.1210
0.00 -1.00 1.00 0.1490
0.00 0.00 -1.00 0.0560
1.00 1.00 0.00 0.1070
1.00 -1.00 0.00 0.1290
1.00 1.00 -1.00 0.1070
1.00 -1.00 1.00 0.1500
1.00 0.00 0.00 0.0600
1.00 0.00 1.00 0.1220
1.00 0.00 -1.00 0.0550

_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.700
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
;
 Sparks R.A., Computational Crystallography p1-18 (Clarendon Press, 1982)
;
_diffrn_orient_matrix_UB_11      -0,0084934
_diffrn_orient_matrix_UB_12      0,0704414
_diffrn_orient_matrix_UB_13      -0,0198700
_diffrn_orient_matrix_UB_21      0,0014445
_diffrn_orient_matrix_UB_22      0,0432876
_diffrn_orient_matrix_UB_23      0,0323085
_diffrn_orient_matrix_UB_31      0,0273073
_diffrn_orient_matrix_UB_32      0,0196194
_diffrn_orient_matrix_UB_33      0,0000570
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            89055
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_standards_number         0
_reflns_number_total             19946
_reflns_number_gt                19271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _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       'BIS 6.2.14 / APEX4 ver. 2021.10 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.40B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.40B (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
 Refined as a 2-component inversion twin. The BASF parameter was refined to 
 24.9%. The displacement parameters of atoms of the residues ET and 
 disordered DEP and BENZ residues were restrained to the same value with 
 similarity restraint SIMU. The 1--2 and 1--3 distances in disordered DEP 
 residue were restrained to the same values with SAME. The 1--2 distances in 
 disordered ET residues were restrained to the same values with SADI. The 
 atom distances in disordered Benzene fragments were fitted with AFIX 66 
 keyword.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0261P)²+41.2401P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.249(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         19946
_refine_ls_number_parameters     1411
_refine_ls_number_restraints     499
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.086
_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_
_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
B1_1 B 0.6008(2) 0.3917(7) 0.6690(3) 0.0199(17) Uani 1 1 d . . . . .
B2_1 B 0.5983(3) 0.4315(8) 0.6061(3) 0.0228(19) Uani 1 1 d . . . . .
H1_1 H 0.617(3) 0.388(7) 0.583(3) 0.027 Uiso 1 1 d . U . . .
Cu3_1 Cu 0.63919(3) 0.52504(9) 0.65997(4) 0.0276(2) Uani 1 1 d . . . . .
Cl4_1 Cl 0.67971(10) 0.6612(3) 0.65826(13) 0.0601(9) Uani 1 1 d . . . . .
Au5_1 Au 0.55480(2) 0.30407(2) 0.61606(2) 0.02035(7) Uani 1 1 d . . . . .
Cl6_1 Cl 0.50701(7) 0.16975(18) 0.58891(9) 0.0325(5) Uani 1 1 d . . . . .
C7_1 C 0.6260(2) 0.2806(7) 0.6915(3) 0.0216(17) Uani 1 1 d . . . . .
N8_1 N 0.6246(2) 0.2310(6) 0.7369(3) 0.0268(16) Uani 1 1 d . . . . .
C9_1 C 0.6495(3) 0.1290(10) 0.7473(4) 0.045(3) Uani 1 1 d . . . . .
H9A_1 H 0.634817 0.061901 0.754797 0.055 Uiso 1 1 calc R U . . .
H9AB_1 H 0.671186 0.142225 0.776003 0.055 Uiso 1 1 calc R U . . .
C10_1 C 0.6633(3) 0.1139(8) 0.6980(4) 0.036(2) Uani 1 1 d . . . . .
H10A_1 H 0.691577 0.109529 0.704074 0.043 Uiso 1 1 calc R U . . .
H10B_1 H 0.652334 0.044408 0.680016 0.043 Uiso 1 1 calc R U . . .
N11_1 N 0.64910(19) 0.2168(6) 0.6692(3) 0.0258(15) Uani 1 1 d D . . . .
C12_1 C 0.5768(2) 0.5335(6) 0.5718(3) 0.0177(15) Uani 1 1 d . . . . .
N13_1 N 0.58557(19) 0.5566(5) 0.5267(2) 0.0219(14) Uani 1 1 d . . . . .
C14_1 C 0.5661(3) 0.6603(7) 0.5028(4) 0.031(2) Uani 1 1 d . . . . .
H14A_1 H 0.554612 0.647397 0.466661 0.037 Uiso 1 1 calc R U . . .
H14B_1 H 0.584062 0.725348 0.505684 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.5358(3) 0.6797(8) 0.5338(4) 0.035(2) Uani 1 1 d . . . . .
H15A_1 H 0.534723 0.760500 0.543652 0.042 Uiso 1 1 calc R U . . .
H15B_1 H 0.510235 0.655798 0.515000 0.042 Uiso 1 1 calc R U . . .
N16_1 N 0.5492(2) 0.6064(6) 0.5786(2) 0.0255(15) Uani 1 1 d . . . . .
B1_2 B 0.3805(2) 0.9218(7) 0.3390(3) 0.0198(17) Uani 1 1 d . . . . .
B2_2 B 0.3826(3) 0.9600(8) 0.4018(4) 0.0218(18) Uani 1 1 d . . . . .
H1_2 H 0.367(3) 0.904(7) 0.424(3) 0.026 Uiso 1 1 d . U . . .
Cu3_2 Cu 0.34142(3) 1.05366(9) 0.34861(4) 0.0247(2) Uani 1 1 d . . . . .
Cl4_2 Cl 0.29986(10) 1.1884(3) 0.34726(13) 0.0564(9) Uani 1 1 d . . . . .
Au5_2 Au 0.42685(2) 0.83644(3) 0.39210(2) 0.02257(7) Uani 1 1 d . . . . .
Cl6_2 Cl 0.47653(7) 0.7094(2) 0.41840(9) 0.0362(5) Uani 1 1 d . . . . .
C7_2 C 0.3564(2) 0.8088(7) 0.3157(3) 0.0224(17) Uani 1 1 d . . . . .
N8_2 N 0.36005(19) 0.7564(6) 0.2724(2) 0.0244(14) Uani 1 1 d . . . . .
C9_2 C 0.3397(4) 0.6495(10) 0.2648(4) 0.046(3) Uani 1 1 d . . . . .
H9A_2 H 0.357604 0.585367 0.264646 0.055 Uiso 1 1 calc R U . . .
H9AB_2 H 0.320775 0.649743 0.232351 0.055 Uiso 1 1 calc R U . . .
C10_2 C 0.3199(3) 0.6410(8) 0.3094(3) 0.035(2) Uani 1 1 d . . . . .
H10A_2 H 0.291655 0.639233 0.298178 0.042 Uiso 1 1 calc R U . . .
H10B_2 H 0.328290 0.572869 0.330228 0.042 Uiso 1 1 calc R U . . .
N11_2 N 0.33264(19) 0.7457(6) 0.3369(2) 0.0241(14) Uani 1 1 d . . . . .
C12_2 C 0.4025(2) 1.0602(7) 0.4381(3) 0.0242(17) Uani 1 1 d . . . . .
N13_2 N 0.4298(2) 1.1361(6) 0.4337(2) 0.0237(14) Uani 1 1 d . . . . .
C14_2 C 0.4364(4) 1.2185(8) 0.4758(3) 0.040(2) Uani 1 1 d . . . . .
H14A_2 H 0.426364 1.294548 0.464292 0.048 Uiso 1 1 calc R U . . .
H14B_2 H 0.464027 1.224984 0.491003 0.048 Uiso 1 1 calc R U . . .
C15_2 C 0.4148(3) 1.1683(8) 0.5122(4) 0.034(2) Uani 1 1 d . . . . .
H15A_2 H 0.432368 1.135080 0.541745 0.041 Uiso 1 1 calc R U . . .
H15B_2 H 0.398513 1.226125 0.524241 0.041 Uiso 1 1 calc R U . . .
N16_2 N 0.3915(2) 1.0804(6) 0.4825(2) 0.0267(15) Uani 1 1 d . . . . .
C1_3 C 0.5891(2) 0.4669(7) 0.7136(3) 0.0216(16) Uani 1 1 d . . . . .
C2_3 C 0.5558(2) 0.4701(7) 0.7329(3) 0.0253(18) Uani 1 1 d . . . . .
H2_3 H 0.534365 0.425082 0.718126 0.030 Uiso 1 1 calc R U . . .
C3_3 C 0.5542(3) 0.5402(7) 0.7741(3) 0.0297(19) Uani 1 1 d . . . . .
H3_3 H 0.531746 0.542714 0.788014 0.036 Uiso 1 1 calc R U . . .
C4_3 C 0.5855(3) 0.6056(8) 0.7946(3) 0.033(2) Uani 1 1 d . . . . .
H4_3 H 0.585288 0.652666 0.823244 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.6173(3) 0.6011(8) 0.7724(3) 0.034(2) Uani 1 1 d . . . . .
H5_3 H 0.638651 0.648104 0.785601 0.041 Uiso 1 1 calc R U . . .
N6_3 N 0.6192(2) 0.5337(6) 0.7332(3) 0.0285(16) Uani 1 1 d . . . . .
C1_4 C 0.3928(2) 0.9963(7) 0.2949(3) 0.0220(16) Uani 1 1 d . . . . .
C2_4 C 0.4267(2) 1.0037(8) 0.2773(3) 0.0262(18) Uani 1 1 d . . . . .
H2_4 H 0.448406 0.961062 0.293309 0.031 Uiso 1 1 calc R U . . .
C3_4 C 0.4290(3) 1.0729(7) 0.2365(3) 0.0293(19) Uani 1 1 d . . . . .
H3_4 H 0.451837 1.075627 0.223365 0.035 Uiso 1 1 calc R U . . .
C4_4 C 0.3976(3) 1.1383(8) 0.2150(3) 0.0315(19) Uani 1 1 d . . . . .
H4_4 H 0.398419 1.186010 0.186751 0.038 Uiso 1 1 calc R U . . .
C5_4 C 0.3653(3) 1.1325(8) 0.2355(3) 0.036(2) Uani 1 1 d . . . . .
H5_4 H 0.344245 1.180295 0.221837 0.043 Uiso 1 1 calc R U . . .
N6_4 N 0.3619(2) 1.0630(6) 0.2736(3) 0.0296(16) Uani 1 1 d . . . . .
C1_5 C 0.6034(2) 0.2587(7) 0.7755(3) 0.0245(17) Uani 1 1 d . . . . .
C2_5 C 0.5669(2) 0.2103(7) 0.7719(3) 0.0238(17) Uani 1 1 d . . . . .
C3_5 C 0.5481(3) 0.2311(7) 0.8117(3) 0.0295(19) Uani 1 1 d . . . . .
H3_5 H 0.523104 0.201238 0.810115 0.035 Uiso 1 1 calc R U . . .
C4_5 C 0.5650(3) 0.2941(8) 0.8530(4) 0.034(2) Uani 1 1 d . . . . .
H4_5 H 0.551504 0.308011 0.879520 0.041 Uiso 1 1 calc R U . . .
C5_5 C 0.6012(3) 0.3372(8) 0.8565(3) 0.033(2) Uani 1 1 d . . . . .
H5_5 H 0.612412 0.380708 0.885372 0.040 Uiso 1 1 calc R U . . .
C6_5 C 0.6218(3) 0.3184(8) 0.8183(4) 0.030(2) Uani 1 1 d . . . . .
C7_5 C 0.5486(3) 0.1431(8) 0.7256(3) 0.031(2) Uani 1 1 d . . . . .
H7A_5 H 0.569139 0.108476 0.710711 0.037 Uiso 1 1 calc R U . . .
H7AB_5 H 0.534289 0.196253 0.700159 0.037 Uiso 1 1 calc R U . . .
C8_5 C 0.5216(3) 0.0501(9) 0.7350(5) 0.048(3) Uani 1 1 d . . . . .
H8A_5 H 0.510985 0.011785 0.702940 0.071 Uiso 1 1 calc R U . . .
H8B_5 H 0.500772 0.083280 0.749062 0.071 Uiso 1 1 calc R U . . .
H8C_5 H 0.535621 -0.005004 0.759069 0.071 Uiso 1 1 calc R U . . .
C9_5 C 0.6623(2) 0.3619(9) 0.8250(3) 0.034(2) Uani 1 1 d . . . . .
H9A_5 H 0.662952 0.442662 0.835452 0.040 Uiso 1 1 calc R U . . .
H9AB_5 H 0.670533 0.358063 0.791963 0.040 Uiso 1 1 calc R U . . .
C10_5 C 0.6910(3) 0.2933(11) 0.8650(4) 0.048(3) Uani 1 1 d . . . . .
H10A_5 H 0.716761 0.324806 0.867771 0.072 Uiso 1 1 calc R U . . .
H10B_5 H 0.690861 0.213594 0.854471 0.072 Uiso 1 1 calc R U . . .
H10C_5 H 0.683346 0.298370 0.897952 0.072 Uiso 1 1 calc R U . . .
C1_6 C 0.6638(5) 0.237(2) 0.6238(7) 0.026(3) Uani 0.699(14) 1 d D U P A 1
C2_6 C 0.6964(5) 0.3021(16) 0.6276(6) 0.035(3) Uani 0.699(14) 1 d . U P A 1
C3_6 C 0.6954(5) 0.2560(15) 0.5401(6) 0.037(3) Uani 0.699(14) 1 d . U P A 1
H3_6 H 0.706106 0.264237 0.510699 0.045 Uiso 0.699(14) 1 calc R U P A 1
C4_6 C 0.7121(5) 0.3133(14) 0.5836(7) 0.040(3) Uani 0.699(14) 1 d . U P A 1
H4_6 H 0.733901 0.359937 0.583910 0.047 Uiso 0.699(14) 1 calc R U P A 1
C5_6 C 0.6637(4) 0.1869(13) 0.5376(5) 0.031(3) Uani 0.699(14) 1 d . U P A 1
H5_6 H 0.652937 0.148300 0.507057 0.038 Uiso 0.699(14) 1 calc R U P A 1
C6_6 C 0.6477(5) 0.1749(13) 0.5804(6) 0.024(3) Uani 0.699(14) 1 d . U P A 1
C7_6 C 0.7152(5) 0.3582(17) 0.6758(7) 0.047(3) Uani 0.699(14) 1 d . U P A 1
H7A_6 H 0.700904 0.428960 0.679043 0.056 Uiso 0.699(14) 1 calc R U P A 1
H7AB_6 H 0.711864 0.307803 0.703995 0.056 Uiso 0.699(14) 1 calc R U P A 1
C8_6 C 0.7550(4) 0.3873(19) 0.6836(7) 0.059(4) Uani 0.699(14) 1 d . U P A 1
H8A_6 H 0.766887 0.376698 0.719413 0.089 Uiso 0.699(14) 1 calc R U P A 1
H8B_6 H 0.757659 0.466932 0.674116 0.089 Uiso 0.699(14) 1 calc R U P A 1
H8C_6 H 0.767776 0.338331 0.662600 0.089 Uiso 0.699(14) 1 calc R U P A 1
C9_6 C 0.6135(4) 0.0969(12) 0.5769(5) 0.029(3) Uani 0.699(14) 1 d . U P A 1
H9A_6 H 0.592817 0.123103 0.549023 0.035 Uiso 0.699(14) 1 calc R U P A 1
H9AB_6 H 0.603924 0.101360 0.608885 0.035 Uiso 0.699(14) 1 calc R U P A 1
C10_6 C 0.6232(5) -0.0255(13) 0.5673(6) 0.041(4) Uani 0.699(14) 1 d . U P A 1
H10A_6 H 0.601034 -0.073853 0.568409 0.061 Uiso 0.699(14) 1 calc R U P A 1
H10B_6 H 0.644956 -0.050134 0.593447 0.061 Uiso 0.699(14) 1 calc R U P A 1
H10C_6 H 0.630011 -0.031733 0.533847 0.061 Uiso 0.699(14) 1 calc R U P A 1
C1_26 C 0.6714(14) 0.250(6) 0.6311(17) 0.030(4) Uani 0.301(14) 1 d D U P A 2
C2_26 C 0.7013(14) 0.312(4) 0.6454(17) 0.035(4) Uani 0.301(14) 1 d . U P A 2
C3_26 C 0.7244(11) 0.342(3) 0.6117(15) 0.041(4) Uani 0.301(14) 1 d . U P A 2
H3_26 H 0.746997 0.385981 0.621790 0.049 Uiso 0.301(14) 1 calc R U P A 2
C4_26 C 0.7105(13) 0.299(4) 0.5558(18) 0.036(4) Uani 0.301(14) 1 d . U P A 2
H4_26 H 0.723025 0.322940 0.529556 0.043 Uiso 0.301(14) 1 calc R U P A 2
C5_26 C 0.6798(13) 0.226(4) 0.5458(14) 0.033(4) Uani 0.301(14) 1 d . U P A 2
H5_26 H 0.672250 0.192938 0.513096 0.039 Uiso 0.301(14) 1 calc R U P A 2
C6_26 C 0.6605(11) 0.201(3) 0.5825(15) 0.029(3) Uani 0.301(14) 1 d . U P A 2
C7_26 C 0.7144(10) 0.351(3) 0.6997(15) 0.036(5) Uani 0.301(14) 1 d . U P A 2
H7A_26 H 0.696762 0.411557 0.706218 0.043 Uiso 0.301(14) 1 calc R U P A 2
H7AB_26 H 0.711479 0.286358 0.722219 0.043 Uiso 0.301(14) 1 calc R U P A 2
C8_26 C 0.7537(12) 0.394(4) 0.7144(19) 0.055(8) Uani 0.301(14) 1 d . U P A 2
H8A_26 H 0.760722 0.399439 0.751467 0.083 Uiso 0.301(14) 1 calc R U P A 2
H8B_26 H 0.755424 0.469041 0.699434 0.083 Uiso 0.301(14) 1 calc R U P A 2
H8C_26 H 0.771314 0.341531 0.702241 0.083 Uiso 0.301(14) 1 calc R U P A 2
C9_26 C 0.6275(12) 0.120(3) 0.5693(13) 0.029(4) Uani 0.301(14) 1 d . U P A 2
H9A_26 H 0.609382 0.148440 0.539229 0.035 Uiso 0.301(14) 1 calc R U P A 2
H9AB_26 H 0.613761 0.116542 0.597878 0.035 Uiso 0.301(14) 1 calc R U P A 2
C10_26 C 0.6396(12) 0.001(4) 0.5584(15) 0.045(7) Uani 0.301(14) 1 d . U P A 2
H10A_26 H 0.616919 -0.045192 0.544808 0.067 Uiso 0.301(14) 1 calc R U P A 2
H10B_26 H 0.653644 -0.034125 0.589769 0.067 Uiso 0.301(14) 1 calc R U P A 2
H10C_26 H 0.656241 0.003756 0.533434 0.067 Uiso 0.301(14) 1 calc R U P A 2
C1_7 C 0.6110(2) 0.4980(8) 0.4991(3) 0.0259(18) Uani 1 1 d . . . . .
C2_7 C 0.6455(3) 0.5440(9) 0.4958(4) 0.037(2) Uani 1 1 d D . . . .
C3_7 C 0.6667(3) 0.4930(10) 0.4639(4) 0.047(3) Uani 1 1 d . . . . .
H3_7 H 0.690875 0.523882 0.461555 0.056 Uiso 1 1 calc R U . . .
C4_7 C 0.6534(3) 0.3990(10) 0.4356(4) 0.043(3) Uani 1 1 d . . . . .
H4_7 H 0.668216 0.365767 0.413699 0.051 Uiso 1 1 calc R U . . .
C5_7 C 0.6184(3) 0.3530(8) 0.4393(3) 0.037(2) Uani 1 1 d . . . . .
H5_7 H 0.609520 0.287531 0.419788 0.045 Uiso 1 1 calc R U . . .
C6_7 C 0.5955(2) 0.4001(7) 0.4708(3) 0.0258(18) Uani 1 1 d . . . . .
C7_7 C 0.5575(3) 0.3497(8) 0.4729(3) 0.0314(19) Uani 1 1 d . . . . .
H7A_7 H 0.553266 0.355309 0.508082 0.038 Uiso 1 1 calc R U . . .
H7AB_7 H 0.557774 0.268053 0.464076 0.038 Uiso 1 1 calc R U . . .
C8_7 C 0.5244(3) 0.4077(8) 0.4371(4) 0.039(2) Uani 1 1 d . . . . .
H8A_7 H 0.500688 0.365050 0.436728 0.059 Uiso 1 1 calc R U . . .
H8B_7 H 0.529727 0.409970 0.402809 0.059 Uiso 1 1 calc R U . . .
H8C_7 H 0.521382 0.485418 0.448883 0.059 Uiso 1 1 calc R U . . .
C1_8 C 0.6581(6) 0.655(2) 0.5217(10) 0.053(5) Uani 0.68(2) 1 d D U P B 1
H1A_8 H 0.648876 0.657322 0.554033 0.064 Uiso 0.68(2) 1 calc R U P B 1
H1AB_8 H 0.645121 0.717254 0.500119 0.064 Uiso 0.68(2) 1 calc R U P B 1
C2_8 C 0.7010(7) 0.680(2) 0.5333(8) 0.072(6) Uani 0.68(2) 1 d D U P B 1
H2A_8 H 0.705578 0.753862 0.550000 0.108 Uiso 0.68(2) 1 calc R U P B 1
H2B_8 H 0.714307 0.620588 0.555694 0.108 Uiso 0.68(2) 1 calc R U P B 1
H2C_8 H 0.710538 0.680742 0.501580 0.108 Uiso 0.68(2) 1 calc R U P B 1
C1_18 C 0.6689(16) 0.627(4) 0.5354(16) 0.052(7) Uani 0.32(2) 1 d D U P B 2
H1A_18 H 0.654943 0.642707 0.562989 0.063 Uiso 0.32(2) 1 calc R U P B 2
H1AB_18 H 0.694101 0.593801 0.550438 0.063 Uiso 0.32(2) 1 calc R U P B 2
C2_18 C 0.6743(10) 0.736(3) 0.5081(13) 0.050(7) Uani 0.32(2) 1 d D U P B 2
H2A_18 H 0.688978 0.789962 0.532053 0.074 Uiso 0.32(2) 1 calc R U P B 2
H2B_18 H 0.688248 0.719711 0.480943 0.074 Uiso 0.32(2) 1 calc R U P B 2
H2C_18 H 0.649246 0.768422 0.493444 0.074 Uiso 0.32(2) 1 calc R U P B 2
C1_9 C 0.5287(2) 0.6191(6) 0.6188(3) 0.0239(17) Uani 1 1 d . . . . .
C2_9 C 0.4942(2) 0.5627(7) 0.6163(3) 0.0256(17) Uani 1 1 d . . . . .
C3_9 C 0.4724(3) 0.5886(8) 0.6529(3) 0.034(2) Uani 1 1 d . . . . .
H3_9 H 0.449127 0.548972 0.652842 0.041 Uiso 1 1 calc R U . . .
C4_9 C 0.4846(3) 0.6721(8) 0.6891(4) 0.035(2) Uani 1 1 d . . . . .
H4_9 H 0.469477 0.689974 0.713381 0.042 Uiso 1 1 calc R U . . .
C5_9 C 0.5188(3) 0.7294(7) 0.6902(3) 0.033(2) Uani 1 1 d . . . . .
H5_9 H 0.526675 0.786373 0.715119 0.040 Uiso 1 1 calc R U . . .
C6_9 C 0.5418(3) 0.7043(7) 0.6550(3) 0.0272(18) Uani 1 1 d D . . . .
C7_9 C 0.4779(3) 0.4795(8) 0.5749(4) 0.037(2) Uani 1 1 d . . . . .
H7A_9 H 0.471794 0.407363 0.590480 0.045 Uiso 1 1 calc R U . . .
H7AB_9 H 0.497464 0.462967 0.554426 0.045 Uiso 1 1 calc R U . . .
C8_9 C 0.4414(3) 0.5249(9) 0.5397(4) 0.044(2) Uani 1 1 d . . . . .
H8A_9 H 0.432528 0.469631 0.512612 0.066 Uiso 1 1 calc R U . . .
H8B_9 H 0.447140 0.597149 0.524677 0.066 Uiso 1 1 calc R U . . .
H8C_9 H 0.421362 0.536719 0.559321 0.066 Uiso 1 1 calc R U . . .
C1_20 C 0.5795(3) 0.7636(9) 0.6555(4) 0.038(3) Uani 0.912(17) 1 d D U P C 1
H1A_20 H 0.599616 0.704314 0.660661 0.046 Uiso 0.912(17) 1 calc R U P C 1
H1AB_20 H 0.578340 0.795297 0.621199 0.046 Uiso 0.912(17) 1 calc R U P C 1
C2_20 C 0.5928(5) 0.8550(14) 0.6920(7) 0.075(4) Uani 0.912(17) 1 d D U P C 1
H2A_20 H 0.618493 0.879037 0.688667 0.112 Uiso 0.912(17) 1 calc R U P C 1
H2B_20 H 0.593563 0.827229 0.726533 0.112 Uiso 0.912(17) 1 calc R U P C 1
H2C_20 H 0.575184 0.919616 0.685122 0.112 Uiso 0.912(17) 1 calc R U P C 1
C1_120 C 0.559(4) 0.830(7) 0.645(4) 0.049(8) Uani 0.088(17) 1 d D U P C 2
H1A_120 H 0.582926 0.826693 0.632451 0.059 Uiso 0.088(17) 1 calc R U P C 2
H1AB_120 H 0.539643 0.878155 0.622047 0.059 Uiso 0.088(17) 1 calc R U P C 2
C2_120 C 0.563(4) 0.861(12) 0.699(4) 0.059(11) Uani 0.088(17) 1 d D U P C 2
H2A_120 H 0.573866 0.937775 0.703973 0.088 Uiso 0.088(17) 1 calc R U P C 2
H2B_120 H 0.538565 0.857612 0.709085 0.088 Uiso 0.088(17) 1 calc R U P C 2
H2C_120 H 0.581096 0.807044 0.719308 0.088 Uiso 0.088(17) 1 calc R U P C 2
C1_10 C 0.3819(2) 0.7853(7) 0.2339(3) 0.0229(16) Uani 1 1 d . . . . .
C2_10 C 0.4188(2) 0.7419(7) 0.2390(3) 0.0237(17) Uani 1 1 d . . . . .
C3_10 C 0.4377(2) 0.7614(8) 0.1989(3) 0.0287(18) Uani 1 1 d . . . . .
H3_10 H 0.462545 0.730649 0.200682 0.034 Uiso 1 1 calc R U . . .
C4_10 C 0.4211(3) 0.8240(8) 0.1568(4) 0.030(2) Uani 1 1 d . . . . .
H4_10 H 0.435095 0.840050 0.131027 0.036 Uiso 1 1 calc R U . . .
C5_10 C 0.3842(3) 0.8629(8) 0.1525(3) 0.0292(19) Uani 1 1 d . . . . .
H5_10 H 0.372368 0.903451 0.123007 0.035 Uiso 1 1 calc R U . . .
C6_10 C 0.3636(3) 0.8435(7) 0.1913(4) 0.026(2) Uani 1 1 d . . . . .
C7_10 C 0.4387(3) 0.6762(8) 0.2850(4) 0.033(2) Uani 1 1 d . . . . .
H7A_10 H 0.457239 0.727499 0.306295 0.040 Uiso 1 1 calc R U . . .
H7AB_10 H 0.419267 0.654846 0.305003 0.040 Uiso 1 1 calc R U . . .
C8_10 C 0.4591(4) 0.5725(10) 0.2750(4) 0.052(3) Uani 1 1 d . . . . .
H8A_10 H 0.472255 0.539550 0.307238 0.078 Uiso 1 1 calc R U . . .
H8B_10 H 0.477894 0.591549 0.254264 0.078 Uiso 1 1 calc R U . . .
H8C_10 H 0.440699 0.517388 0.256863 0.078 Uiso 1 1 calc R U . . .
C9_10 C 0.3226(3) 0.8846(9) 0.1838(3) 0.037(2) Uani 1 1 d . . . . .
H9A_10 H 0.314759 0.886595 0.217117 0.044 Uiso 1 1 calc R U . . .
H9AB_10 H 0.321085 0.963069 0.170333 0.044 Uiso 1 1 calc R U . . .
C10_10 C 0.2948(3) 0.8103(11) 0.1480(5) 0.049(3) Uani 1 1 d . . . . .
H10A_10 H 0.268879 0.841199 0.144234 0.073 Uiso 1 1 calc R U . . .
H10B_10 H 0.295457 0.732992 0.161648 0.073 Uiso 1 1 calc R U . . .
H10C_10 H 0.302180 0.808579 0.114761 0.073 Uiso 1 1 calc R U . . .
C1_11 C 0.3118(2) 0.7755(8) 0.3765(3) 0.032(2) Uani 1 1 d . . . . .
C2_11 C 0.2797(3) 0.8453(10) 0.3609(5) 0.049(3) Uani 1 1 d . . . . .
C3_11 C 0.2582(4) 0.8746(14) 0.3980(6) 0.072(4) Uani 1 1 d . . . . .
H3_11 H 0.237724 0.927284 0.390005 0.086 Uiso 1 1 calc R U . . .
C4_11 C 0.2664(4) 0.8303(13) 0.4424(6) 0.065(4) Uani 1 1 d . . . . .
H4_11 H 0.250843 0.849979 0.465940 0.078 Uiso 1 1 calc R U . . .
C5_11 C 0.2964(4) 0.7557(12) 0.4582(4) 0.066(4) Uani 1 1 d . . . . .
H5_11 H 0.300904 0.725618 0.491625 0.079 Uiso 1 1 calc R U . . .
C6_11 C 0.3211(3) 0.7232(10) 0.4231(4) 0.043(3) Uani 1 1 d . . . . .
C7_11 C 0.2685(3) 0.8837(11) 0.3074(6) 0.068(4) Uani 1 1 d . . . . .
H7A_11 H 0.271266 0.818098 0.285373 0.081 Uiso 1 1 calc R U . . .
H7AB_11 H 0.287299 0.941713 0.301601 0.081 Uiso 1 1 calc R U . . .
C8_11 C 0.2290(4) 0.9329(15) 0.2891(7) 0.088(5) Uani 1 1 d . . . . .
H8A_11 H 0.222831 0.932087 0.251895 0.132 Uiso 1 1 calc R U . . .
H8B_11 H 0.228355 1.011206 0.301196 0.132 Uiso 1 1 calc R U . . .
H8C_11 H 0.210154 0.887118 0.302204 0.132 Uiso 1 1 calc R U . . .
C9_11 C 0.3526(4) 0.6443(11) 0.4380(4) 0.059(3) Uani 1 1 d . . . . .
H9A_11 H 0.368248 0.669791 0.470689 0.071 Uiso 1 1 calc R U . . .
H9AB_11 H 0.368990 0.647134 0.412358 0.071 Uiso 1 1 calc R U . . .
C10_11 C 0.3406(5) 0.5220(11) 0.4436(5) 0.078(5) Uani 1 1 d . . . . .
H10A_11 H 0.363345 0.473374 0.450597 0.117 Uiso 1 1 calc R U . . .
H10B_11 H 0.323701 0.497118 0.412142 0.117 Uiso 1 1 calc R U . . .
H10C_11 H 0.326909 0.516436 0.471717 0.117 Uiso 1 1 calc R U . . .
C1_12 C 0.3683(3) 1.0135(8) 0.5088(3) 0.0273(19) Uani 1 1 d . . . . .
C2_12 C 0.3313(3) 1.0560(10) 0.5103(4) 0.041(2) Uani 1 1 d D . . . .
C3_12 C 0.3110(3) 0.9975(11) 0.5420(4) 0.049(3) Uani 1 1 d . . . . .
H3_12 H 0.286327 1.023785 0.544997 0.059 Uiso 1 1 calc R U . . .
C4_12 C 0.3256(3) 0.9052(10) 0.5683(4) 0.047(3) Uani 1 1 d . . . . .
H4_12 H 0.311088 0.868037 0.589525 0.057 Uiso 1 1 calc R U . . .
C5_12 C 0.3613(3) 0.8629(9) 0.5654(3) 0.037(2) Uani 1 1 d . . . . .
H5_12 H 0.370855 0.796462 0.583700 0.045 Uiso 1 1 calc R U . . .
C6_12 C 0.3829(3) 0.9188(8) 0.5353(3) 0.0277(19) Uani 1 1 d . . . . .
C7_12 C 0.4233(3) 0.8721(9) 0.5339(3) 0.038(2) Uani 1 1 d . . . . .
H7A_12 H 0.420825 0.792740 0.521437 0.046 Uiso 1 1 calc R U . . .
H7AB_12 H 0.434464 0.917424 0.509474 0.046 Uiso 1 1 calc R U . . .
C8_12 C 0.4503(3) 0.8743(9) 0.5843(4) 0.045(2) Uani 1 1 d . . . . .
H8A_12 H 0.476158 0.855532 0.579812 0.067 Uiso 1 1 calc R U . . .
H8B_12 H 0.441999 0.818616 0.606980 0.067 Uiso 1 1 calc R U . . .
H8C_12 H 0.450265 0.950401 0.599159 0.067 Uiso 1 1 calc R U . . .
C1_13 C 0.3076(16) 1.126(5) 0.4702(17) 0.048(7) Uani 0.24(2) 1 d D U P D 1
H1A_13 H 0.282119 1.091259 0.458548 0.058 Uiso 0.24(2) 1 calc R U P D 1
H1AB_13 H 0.320245 1.134362 0.440812 0.058 Uiso 0.24(2) 1 calc R U P D 1
C2_13 C 0.3040(16) 1.238(4) 0.4941(18) 0.056(8) Uani 0.24(2) 1 d D U P D 1
H2A_13 H 0.288502 1.289178 0.469313 0.084 Uiso 0.24(2) 1 calc R U P D 1
H2B_13 H 0.291587 1.228568 0.523221 0.084 Uiso 0.24(2) 1 calc R U P D 1
H2C_13 H 0.329494 1.271423 0.505586 0.084 Uiso 0.24(2) 1 calc R U P D 1
C1_113 C 0.3199(5) 1.1692(15) 0.4826(6) 0.045(4) Uani 0.76(2) 1 d D U P D 2
H1A_113 H 0.336441 1.230285 0.500413 0.054 Uiso 0.76(2) 1 calc R U P D 2
H1AB_113 H 0.324902 1.163683 0.447802 0.054 Uiso 0.76(2) 1 calc R U P D 2
C2_113 C 0.2782(6) 1.2020(18) 0.4795(7) 0.068(5) Uani 0.76(2) 1 d D U P D 2
H2A_113 H 0.273032 1.274546 0.461522 0.102 Uiso 0.76(2) 1 calc R U P D 2
H2B_113 H 0.261566 1.143025 0.461150 0.102 Uiso 0.76(2) 1 calc R U P D 2
H2C_113 H 0.273120 1.209709 0.513826 0.102 Uiso 0.76(2) 1 calc R U P D 2
C1_14 C 0.4517(2) 1.1526(7) 0.3944(3) 0.0256(17) Uani 1 1 d . . . . .
C2_14 C 0.4879(2) 1.1007(7) 0.4012(3) 0.0283(18) Uani 1 1 d . . . . .
C3_14 C 0.5104(3) 1.1266(8) 0.3662(3) 0.034(2) Uani 1 1 d . . . . .
H3_14 H 0.534483 1.090401 0.368186 0.041 Uiso 1 1 calc R U . . .
C4_14 C 0.4975(3) 1.2063(8) 0.3277(4) 0.036(2) Uani 1 1 d . . . . .
H4_14 H 0.513119 1.224156 0.304029 0.043 Uiso 1 1 calc R U . . .
C5_14 C 0.4627(3) 1.2587(7) 0.3238(3) 0.034(2) Uani 1 1 d . . . . .
H5_14 H 0.454921 1.314006 0.298070 0.040 Uiso 1 1 calc R U . . .
C6_14 C 0.4390(3) 1.2323(8) 0.3564(3) 0.0296(19) Uani 1 1 d D . . . .
C7_14 C 0.5020(3) 1.0264(8) 0.4462(4) 0.035(2) Uani 1 1 d . . . . .
H7A_14 H 0.502502 1.072260 0.477208 0.042 Uiso 1 1 calc R U . . .
H7AB_14 H 0.483059 0.964842 0.446247 0.042 Uiso 1 1 calc R U . . .
C8_14 C 0.5405(3) 0.9731(9) 0.4500(4) 0.050(3) Uani 1 1 d . . . . .
H8A_14 H 0.547960 0.935300 0.482964 0.075 Uiso 1 1 calc R U . . .
H8B_14 H 0.559292 1.031913 0.446776 0.075 Uiso 1 1 calc R U . . .
H8C_14 H 0.539391 0.917119 0.422813 0.075 Uiso 1 1 calc R U . . .
C1_19 C 0.4002(15) 1.282(5) 0.353(3) 0.034(13) Uani 0.29(3) 1 d D U P E 1
H1A_19 H 0.396894 1.300460 0.388140 0.040 Uiso 0.29(3) 1 calc R U P E 1
H1AB_19 H 0.380852 1.224183 0.339421 0.040 Uiso 0.29(3) 1 calc R U P E 1
C2_19 C 0.3926(17) 1.388(4) 0.321(2) 0.081(16) Uani 0.29(3) 1 d D U P E 1
H2A_19 H 0.366565 1.414952 0.321358 0.121 Uiso 0.29(3) 1 calc R U P E 1
H2B_19 H 0.411086 1.446741 0.335355 0.121 Uiso 0.29(3) 1 calc R U P E 1
H2C_19 H 0.395015 1.370323 0.286545 0.121 Uiso 0.29(3) 1 calc R U P E 1
C1_119 C 0.4017(7) 1.298(2) 0.3522(15) 0.042(7) Uani 0.71(3) 1 d D U P E 2
H1A_119 H 0.386233 1.262418 0.374770 0.051 Uiso 0.71(3) 1 calc R U P E 2
H1AB_119 H 0.386995 1.292340 0.316943 0.051 Uiso 0.71(3) 1 calc R U P E 2
C2_119 C 0.4085(5) 1.4223(13) 0.3664(7) 0.050(5) Uani 0.71(3) 1 d D U P E 2
H2A_119 H 0.385174 1.465808 0.353568 0.075 Uiso 0.71(3) 1 calc R U P E 2
H2B_119 H 0.429489 1.451729 0.351468 0.075 Uiso 0.71(3) 1 calc R U P E 2
H2C_119 H 0.415313 1.429461 0.403430 0.075 Uiso 0.71(3) 1 calc R U P E 2
C1_15 C 0.3460(18) 0.408(4) 0.1610(12) 0.069(12) Uiso 0.25(4) 1 d G U P F 1
H1_15 H 0.356100 0.363926 0.190097 0.083 Uiso 0.25(4) 1 calc R U P F 1
C2_15 C 0.3117(18) 0.378(3) 0.1296(18) 0.069(12) Uiso 0.25(4) 1 d G U P F 1
H2_15 H 0.298242 0.312340 0.137172 0.083 Uiso 0.25(4) 1 calc R U P F 1
C3_15 C 0.2970(9) 0.443(5) 0.0870(15) 0.058(11) Uiso 0.25(4) 1 d G U P F 1
H3_15 H 0.273476 0.421834 0.065530 0.070 Uiso 0.25(4) 1 calc R U P F 1
C4_15 C 0.3166(14) 0.538(4) 0.0759(12) 0.047(11) Uiso 0.25(4) 1 d G U P F 1
H4_15 H 0.306568 0.582915 0.046812 0.057 Uiso 0.25(4) 1 calc R U P F 1
C5_15 C 0.3510(14) 0.569(3) 0.107(2) 0.055(11) Uiso 0.25(4) 1 d G U P F 1
H5_15 H 0.364426 0.634503 0.099736 0.066 Uiso 0.25(4) 1 calc R U P F 1
C6_15 C 0.3657(8) 0.504(5) 0.1499(16) 0.058(11) Uiso 0.25(4) 1 d G U P F 1
H6_15 H 0.389193 0.525010 0.171378 0.070 Uiso 0.25(4) 1 calc R U P F 1
C1_115 C 0.3585(4) 0.4382(13) 0.1584(4) 0.043(4) Uiso 0.75(4) 1 d G . P F 2
H1_115 H 0.376252 0.413236 0.187580 0.052 Uiso 0.75(4) 1 calc R U P F 2
C2_115 C 0.3271(5) 0.3710(6) 0.1380(4) 0.043(4) Uiso 0.75(4) 1 d G . P F 2
H2_115 H 0.323425 0.300108 0.153256 0.051 Uiso 0.75(4) 1 calc R U P F 2
C3_115 C 0.3012(3) 0.4075(12) 0.0954(5) 0.043(4) Uiso 0.75(4) 1 d G . P F 2
H3_115 H 0.279763 0.361549 0.081456 0.051 Uiso 0.75(4) 1 calc R U P F 2
C4_115 C 0.3067(4) 0.5112(13) 0.0731(4) 0.055(5) Uiso 0.75(4) 1 d G . P F 2
H4_115 H 0.288927 0.536117 0.043979 0.065 Uiso 0.75(4) 1 calc R U P F 2
C5_115 C 0.3380(6) 0.5784(7) 0.0935(6) 0.058(5) Uiso 0.75(4) 1 d G . P F 2
H5_115 H 0.341754 0.649246 0.078302 0.069 Uiso 0.75(4) 1 calc R U P F 2
C6_115 C 0.3640(3) 0.5419(12) 0.1362(7) 0.053(4) Uiso 0.75(4) 1 d G . P F 2
H6_115 H 0.385416 0.587807 0.150102 0.064 Uiso 0.75(4) 1 calc R U P F 2
C1_16 C 0.7584(3) -0.0084(9) 0.7059(5) 0.048(3) Uani 1 1 d . . . . .
H1_16 H 0.769279 -0.004688 0.676456 0.058 Uiso 1 1 calc R U . . .
C2_16 C 0.7679(3) 0.0719(8) 0.7437(5) 0.048(3) Uani 1 1 d . . . . .
H2_16 H 0.785242 0.131117 0.739870 0.057 Uiso 1 1 calc R U . . .
C3_16 C 0.7527(3) 0.0676(9) 0.7870(4) 0.047(3) Uani 1 1 d . . . . .
H3_16 H 0.759400 0.123608 0.812716 0.056 Uiso 1 1 calc R U . . .
C4_16 C 0.7274(3) -0.0192(9) 0.7929(4) 0.043(3) Uani 1 1 d . . . . .
H4_16 H 0.716940 -0.024184 0.822632 0.051 Uiso 1 1 calc R U . . .
C5_16 C 0.7177(3) -0.0987(8) 0.7539(5) 0.048(3) Uani 1 1 d . . . . .
H5_16 H 0.700037 -0.157472 0.757128 0.057 Uiso 1 1 calc R U . . .
C6_16 C 0.7330(3) -0.0938(8) 0.7109(4) 0.043(2) Uani 1 1 d . . . . .
H6_16 H 0.726222 -0.149077 0.684938 0.051 Uiso 1 1 calc R U . . .
C1_17 C 0.6197(3) 0.0011(15) 0.8694(6) 0.060(4) Uiso 0.68(2) 1 d G U P G 1
H1_17 H 0.595764 0.035417 0.855722 0.072 Uiso 0.68(2) 1 calc R U P G 1
C2_17 C 0.6432(5) 0.0476(9) 0.9121(6) 0.060(4) Uiso 0.68(2) 1 d G U P G 1
H2_17 H 0.635320 0.113650 0.927481 0.072 Uiso 0.68(2) 1 calc R U P G 1
C3_17 C 0.6783(4) -0.0026(15) 0.9321(4) 0.063(4) Uiso 0.68(2) 1 d G U P G 1
H3_17 H 0.694350 0.029208 0.961242 0.076 Uiso 0.68(2) 1 calc R U P G 1
C4_17 C 0.6899(3) -0.0992(15) 0.9095(7) 0.055(4) Uiso 0.68(2) 1 d G U P G 1
H4_17 H 0.713824 -0.133467 0.923245 0.065 Uiso 0.68(2) 1 calc R U P G 1
C5_17 C 0.6664(6) -0.1457(9) 0.8669(7) 0.058(4) Uiso 0.68(2) 1 d G U P G 1
H5_17 H 0.674269 -0.211702 0.851486 0.069 Uiso 0.68(2) 1 calc R U P G 1
C6_17 C 0.6313(5) -0.0955(15) 0.8469(4) 0.064(4) Uiso 0.68(2) 1 d G U P G 1
H6_17 H 0.615239 -0.127262 0.817724 0.077 Uiso 0.68(2) 1 calc R U P G 1
C1_117 C 0.6231(7) -0.039(4) 0.8585(11) 0.055(5) Uiso 0.32(2) 1 d G U P G 2
H1_117 H 0.599021 -0.033228 0.835890 0.067 Uiso 0.32(2) 1 calc R U P G 2
C2_117 C 0.6330(9) 0.040(2) 0.8975(16) 0.063(6) Uiso 0.32(2) 1 d G U P G 2
H2_117 H 0.615714 0.099105 0.901494 0.075 Uiso 0.32(2) 1 calc R U P G 2
C3_117 C 0.6682(11) 0.032(3) 0.9306(11) 0.066(6) Uiso 0.32(2) 1 d G U P G 2
H3_117 H 0.675017 0.085784 0.957248 0.079 Uiso 0.32(2) 1 calc R U P G 2
C4_117 C 0.6936(6) -0.054(4) 0.9248(13) 0.063(6) Uiso 0.32(2) 1 d G U P G 2
H4_117 H 0.717626 -0.059868 0.947397 0.075 Uiso 0.32(2) 1 calc R U P G 2
C5_117 C 0.6836(11) -0.133(2) 0.8858(17) 0.062(6) Uiso 0.32(2) 1 d G U P G 2
H5_117 H 0.700934 -0.192202 0.881793 0.074 Uiso 0.32(2) 1 calc R U P G 2
C6_117 C 0.6484(13) -0.125(3) 0.8527(11) 0.064(6) Uiso 0.32(2) 1 d G U P G 2
H6_117 H 0.641631 -0.178883 0.826039 0.077 Uiso 0.32(2) 1 calc R U P G 2


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
B1_1 C1_3 1.611(11) . ?
B1_1 C7_1 1.633(12) . ?
B1_1 B2_1 1.741(11) . ?
B1_1 Cu3_1 2.128(9) . ?
B1_1 Au5_1 2.200(9) . ?
B2_1 C12_1 1.612(11) . ?
B2_1 Cu3_1 2.143(9) . ?
B2_1 Au5_1 2.212(10) . ?
B2_1 H1_1 1.12(9) . ?
Cu3_1 Cl4_1 2.164(3) . ?
Cu3_1 N6_3 2.227(7) . ?
Au5_1 Cl6_1 2.332(2) . ?
C7_1 N11_1 1.343(10) . ?
C7_1 N8_1 1.365(10) . ?
N8_1 C1_5 1.440(10) . ?
N8_1 C9_1 1.485(11) . ?
C9_1 C10_1 1.513(13) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9AB_1 0.9900 . ?
C10_1 N11_1 1.472(11) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
N11_1 C1_6 1.442(19) . ?
N11_1 C1_26 1.47(5) . ?
C12_1 N13_1 1.341(9) . ?
C12_1 N16_1 1.345(10) . ?
N13_1 C1_7 1.453(10) . ?
N13_1 C14_1 1.485(11) . ?
C14_1 C15_1 1.508(13) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C15_1 N16_1 1.483(11) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
N16_1 C1_9 1.429(10) . ?
B1_2 C1_4 1.606(11) . ?
B1_2 C7_2 1.637(12) . ?
B1_2 B2_2 1.735(12) . ?
B1_2 Cu3_2 2.135(9) . ?
B1_2 Au5_2 2.199(8) . ?
B2_2 C12_2 1.603(12) . ?
B2_2 Cu3_2 2.140(9) . ?
B2_2 Au5_2 2.198(9) . ?
B2_2 H1_2 1.11(9) . ?
Cu3_2 Cl4_2 2.165(3) . ?
Cu3_2 N6_4 2.281(7) . ?
Au5_2 Cl6_2 2.318(2) . ?
C7_2 N11_2 1.338(10) . ?
C7_2 N8_2 1.346(11) . ?
N8_2 C9_2 1.446(12) . ?
N8_2 C1_10 1.458(10) . ?
C9_2 C10_2 1.512(13) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9AB_2 0.9900 . ?
C10_2 N11_2 1.463(11) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
N11_2 C1_11 1.458(10) . ?
C12_2 N13_2 1.342(11) . ?
C12_2 N16_2 1.353(10) . ?
N13_2 C1_14 1.448(10) . ?
N13_2 C14_2 1.473(11) . ?
C14_2 C15_2 1.484(13) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 N16_2 1.460(12) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
N16_2 C1_12 1.426(11) . ?
C1_3 N6_3 1.349(11) . ?
C1_3 C2_3 1.388(12) . ?
C2_3 C3_3 1.392(12) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.377(13) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.384(13) . ?
C4_3 H4_3 0.9500 . ?
C5_3 N6_3 1.332(11) . ?
C5_3 H5_3 0.9500 . ?
C1_4 N6_4 1.379(10) . ?
C1_4 C2_4 1.387(12) . ?
C2_4 C3_4 1.383(12) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.385(13) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.376(13) . ?
C4_4 H4_4 0.9500 . ?
C5_4 N6_4 1.336(11) . ?
C5_4 H5_4 0.9500 . ?
C1_5 C6_5 1.395(13) . ?
C1_5 C2_5 1.406(12) . ?
C2_5 C3_5 1.393(11) . ?
C2_5 C7_5 1.510(12) . ?
C3_5 C4_5 1.372(14) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.372(15) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.393(14) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.510(13) . ?
C7_5 C8_5 1.510(14) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7AB_5 0.9900 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 C10_5 1.554(13) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9AB_5 0.9900 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_6 C2_6 1.38(2) . ?
C1_6 C6_6 1.40(2) . ?
C2_6 C4_6 1.41(2) . ?
C2_6 C7_6 1.49(2) . ?
C3_6 C4_6 1.38(2) . ?
C3_6 C5_6 1.38(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.389(19) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C9_6 1.51(2) . ?
C7_6 C8_6 1.43(2) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7AB_6 0.9900 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 C10_6 1.52(2) . ?
C9_6 H9A_6 0.9900 . ?
C9_6 H9AB_6 0.9900 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_26 C2_26 1.29(7) . ?
C1_26 C6_26 1.41(6) . ?
C2_26 C3_26 1.38(6) . ?
C2_26 C7_26 1.51(6) . ?
C3_26 C4_26 1.57(6) . ?
C3_26 H3_26 0.9500 . ?
C4_26 C5_26 1.38(6) . ?
C4_26 H4_26 0.9500 . ?
C5_26 C6_26 1.34(5) . ?
C5_26 H5_26 0.9500 . ?
C6_26 C9_26 1.51(5) . ?
C7_26 C8_26 1.47(5) . ?
C7_26 H7A_26 0.9900 . ?
C7_26 H7AB_26 0.9900 . ?
C8_26 H8A_26 0.9800 . ?
C8_26 H8B_26 0.9800 . ?
C8_26 H8C_26 0.9800 . ?
C9_26 C10_26 1.51(5) . ?
C9_26 H9A_26 0.9900 . ?
C9_26 H9AB_26 0.9900 . ?
C10_26 H10A_26 0.9800 . ?
C10_26 H10B_26 0.9800 . ?
C10_26 H10C_26 0.9800 . ?
C1_7 C2_7 1.365(13) . ?
C1_7 C6_7 1.430(12) . ?
C2_7 C3_7 1.388(14) . ?
C2_7 C1_8 1.51(2) . ?
C2_7 C1_18 1.56(4) . ?
C3_7 C4_7 1.372(16) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.382(15) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.401(12) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.490(13) . ?
C7_7 C8_7 1.529(13) . ?
C7_7 H7A_7 0.9900 . ?
C7_7 H7AB_7 0.9900 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C1_8 C2_8 1.53(3) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1AB_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C1_18 C2_18 1.50(5) . ?
C1_18 H1A_18 0.9900 . ?
C1_18 H1AB_18 0.9900 . ?
C2_18 H2A_18 0.9800 . ?
C2_18 H2B_18 0.9800 . ?
C2_18 H2C_18 0.9800 . ?
C1_9 C2_9 1.388(12) . ?
C1_9 C6_9 1.411(12) . ?
C2_9 C3_9 1.405(12) . ?
C2_9 C7_9 1.510(12) . ?
C3_9 C4_9 1.393(14) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.386(15) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.402(12) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C1_20 1.513(14) . ?
C6_9 C1_120 1.64(7) . ?
C7_9 C8_9 1.544(13) . ?
C7_9 H7A_9 0.9900 . ?
C7_9 H7AB_9 0.9900 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C1_20 C2_20 1.469(17) . ?
C1_20 H1A_20 0.9900 . ?
C1_20 H1AB_20 0.9900 . ?
C2_20 H2A_20 0.9800 . ?
C2_20 H2B_20 0.9800 . ?
C2_20 H2C_20 0.9800 . ?
C1_120 C2_120 1.48(7) . ?
C1_120 H1A_120 0.9900 . ?
C1_120 H1AB_120 0.9900 . ?
C2_120 H2A_120 0.9800 . ?
C2_120 H2B_120 0.9800 . ?
C2_120 H2C_120 0.9800 . ?
C1_10 C6_10 1.382(12) . ?
C1_10 C2_10 1.391(12) . ?
C2_10 C3_10 1.399(11) . ?
C2_10 C7_10 1.509(12) . ?
C3_10 C4_10 1.381(13) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.378(14) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.408(13) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C9_10 1.515(13) . ?
C7_10 C8_10 1.473(14) . ?
C7_10 H7A_10 0.9900 . ?
C7_10 H7AB_10 0.9900 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 C10_10 1.514(14) . ?
C9_10 H9A_10 0.9900 . ?
C9_10 H9AB_10 0.9900 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C6_11 1.379(13) . ?
C1_11 C2_11 1.401(16) . ?
C2_11 C3_11 1.419(17) . ?
C2_11 C7_11 1.485(19) . ?
C3_11 C4_11 1.28(2) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.38(2) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.465(17) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C9_11 1.449(18) . ?
C7_11 C8_11 1.511(17) . ?
C7_11 H7A_11 0.9900 . ?
C7_11 H7AB_11 0.9900 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 C10_11 1.518(16) . ?
C9_11 H9A_11 0.9900 . ?
C9_11 H9AB_11 0.9900 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C1_12 C6_12 1.369(13) . ?
C1_12 C2_12 1.419(13) . ?
C2_12 C3_12 1.405(15) . ?
C2_12 C1_13 1.48(4) . ?
C2_12 C1_113 1.540(19) . ?
C3_12 C4_12 1.343(17) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.381(16) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.392(13) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C7_12 1.548(13) . ?
C7_12 C8_12 1.497(13) . ?
C7_12 H7A_12 0.9900 . ?
C7_12 H7AB_12 0.9900 . ?
C8_12 H8A_12 0.9800 . ?
C8_12 H8B_12 0.9800 . ?
C8_12 H8C_12 0.9800 . ?
C1_13 C2_13 1.49(5) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1AB_13 0.9900 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C1_113 C2_113 1.52(2) . ?
C1_113 H1A_113 0.9900 . ?
C1_113 H1AB_113 0.9900 . ?
C2_113 H2A_113 0.9800 . ?
C2_113 H2B_113 0.9800 . ?
C2_113 H2C_113 0.9800 . ?
C1_14 C6_14 1.395(12) . ?
C1_14 C2_14 1.405(12) . ?
C2_14 C3_14 1.389(12) . ?
C2_14 C7_14 1.497(12) . ?
C3_14 C4_14 1.405(14) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.369(15) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.371(12) . ?
C5_14 H5_14 0.9500 . ?
C6_14 C1_19 1.49(5) . ?
C6_14 C1_119 1.52(2) . ?
C7_14 C8_14 1.493(14) . ?
C7_14 H7A_14 0.9900 . ?
C7_14 H7AB_14 0.9900 . ?
C8_14 H8A_14 0.9800 . ?
C8_14 H8B_14 0.9800 . ?
C8_14 H8C_14 0.9800 . ?
C1_19 C2_19 1.51(6) . ?
C1_19 H1A_19 0.9900 . ?
C1_19 H1AB_19 0.9900 . ?
C2_19 H2A_19 0.9800 . ?
C2_19 H2B_19 0.9800 . ?
C2_19 H2C_19 0.9800 . ?
C1_119 C2_119 1.52(3) . ?
C1_119 H1A_119 0.9900 . ?
C1_119 H1AB_119 0.9900 . ?
C2_119 H2A_119 0.9800 . ?
C2_119 H2B_119 0.9800 . ?
C2_119 H2C_119 0.9800 . ?
C1_15 C2_15 1.3900 . ?
C1_15 C6_15 1.3900 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.3900 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.3900 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.3900 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.3900 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_115 C2_115 1.3900 . ?
C1_115 C6_115 1.3900 . ?
C1_115 H1_115 0.9500 . ?
C2_115 C3_115 1.3900 . ?
C2_115 H2_115 0.9500 . ?
C3_115 C4_115 1.3900 . ?
C3_115 H3_115 0.9500 . ?
C4_115 C5_115 1.3900 . ?
C4_115 H4_115 0.9500 . ?
C5_115 C6_115 1.3900 . ?
C5_115 H5_115 0.9500 . ?
C6_115 H6_115 0.9500 . ?
C1_16 C6_16 1.376(15) . ?
C1_16 C2_16 1.381(17) . ?
C1_16 H1_16 0.9500 . ?
C2_16 C3_16 1.383(16) . ?
C2_16 H2_16 0.9500 . ?
C3_16 C4_16 1.392(16) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.396(16) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.376(16) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
C1_17 C2_17 1.3900 . ?
C1_17 C6_17 1.3900 . ?
C1_17 H1_17 0.9500 . ?
C2_17 C3_17 1.3900 . ?
C2_17 H2_17 0.9500 . ?
C3_17 C4_17 1.3900 . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.3900 . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.3900 . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
C1_117 C2_117 1.3900 . ?
C1_117 C6_117 1.3900 . ?
C1_117 H1_117 0.9500 . ?
C2_117 C3_117 1.3900 . ?
C2_117 H2_117 0.9500 . ?
C3_117 C4_117 1.3900 . ?
C3_117 H3_117 0.9500 . ?
C4_117 C5_117 1.3900 . ?
C4_117 H4_117 0.9500 . ?
C5_117 C6_117 1.3900 . ?
C5_117 H5_117 0.9500 . ?
C6_117 H6_117 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_3 B1_1 C7_1 111.6(6) . . ?
C1_3 B1_1 B2_1 127.3(7) . . ?
C7_1 B1_1 B2_1 119.5(6) . . ?
C1_3 B1_1 Cu3_1 87.0(5) . . ?
C7_1 B1_1 Cu3_1 108.3(5) . . ?
B2_1 B1_1 Cu3_1 66.4(4) . . ?
C1_3 B1_1 Au5_1 118.0(5) . . ?
C7_1 B1_1 Au5_1 98.5(5) . . ?
B2_1 B1_1 Au5_1 67.1(4) . . ?
Cu3_1 B1_1 Au5_1 133.2(4) . . ?
C12_1 B2_1 B1_1 133.0(7) . . ?
C12_1 B2_1 Cu3_1 100.7(5) . . ?
B1_1 B2_1 Cu3_1 65.5(4) . . ?
C12_1 B2_1 Au5_1 108.0(5) . . ?
B1_1 B2_1 Au5_1 66.4(4) . . ?
Cu3_1 B2_1 Au5_1 131.6(4) . . ?
C12_1 B2_1 H1_1 107(5) . . ?
B1_1 B2_1 H1_1 120(5) . . ?
Cu3_1 B2_1 H1_1 102(5) . . ?
Au5_1 B2_1 H1_1 105(5) . . ?
B1_1 Cu3_1 B2_1 48.1(3) . . ?
B1_1 Cu3_1 Cl4_1 174.8(2) . . ?
B2_1 Cu3_1 Cl4_1 137.1(3) . . ?
B1_1 Cu3_1 N6_3 66.8(3) . . ?
B2_1 Cu3_1 N6_3 109.2(3) . . ?
Cl4_1 Cu3_1 N6_3 108.5(2) . . ?
B1_1 Au5_1 B2_1 46.5(3) . . ?
B1_1 Au5_1 Cl6_1 157.4(2) . . ?
B2_1 Au5_1 Cl6_1 155.2(2) . . ?
N11_1 C7_1 N8_1 107.2(7) . . ?
N11_1 C7_1 B1_1 128.6(7) . . ?
N8_1 C7_1 B1_1 124.1(7) . . ?
C7_1 N8_1 C1_5 131.8(7) . . ?
C7_1 N8_1 C9_1 112.8(7) . . ?
C1_5 N8_1 C9_1 115.3(7) . . ?
N8_1 C9_1 C10_1 102.5(7) . . ?
N8_1 C9_1 H9A_1 111.3 . . ?
C10_1 C9_1 H9A_1 111.3 . . ?
N8_1 C9_1 H9AB_1 111.3 . . ?
C10_1 C9_1 H9AB_1 111.3 . . ?
H9A_1 C9_1 H9AB_1 109.2 . . ?
N11_1 C10_1 C9_1 103.2(7) . . ?
N11_1 C10_1 H10A_1 111.1 . . ?
C9_1 C10_1 H10A_1 111.1 . . ?
N11_1 C10_1 H10B_1 111.1 . . ?
C9_1 C10_1 H10B_1 111.1 . . ?
H10A_1 C10_1 H10B_1 109.1 . . ?
C7_1 N11_1 C1_6 130.3(12) . . ?
C7_1 N11_1 C1_26 129(3) . . ?
C7_1 N11_1 C10_1 113.6(7) . . ?
C1_6 N11_1 C10_1 116.0(11) . . ?
C1_26 N11_1 C10_1 114(3) . . ?
N13_1 C12_1 N16_1 107.7(6) . . ?
N13_1 C12_1 B2_1 119.9(7) . . ?
N16_1 C12_1 B2_1 132.4(7) . . ?
C12_1 N13_1 C1_7 130.3(7) . . ?
C12_1 N13_1 C14_1 112.6(7) . . ?
C1_7 N13_1 C14_1 117.1(7) . . ?
N13_1 C14_1 C15_1 102.2(7) . . ?
N13_1 C14_1 H14A_1 111.3 . . ?
C15_1 C14_1 H14A_1 111.3 . . ?
N13_1 C14_1 H14B_1 111.3 . . ?
C15_1 C14_1 H14B_1 111.3 . . ?
H14A_1 C14_1 H14B_1 109.2 . . ?
N16_1 C15_1 C14_1 102.1(7) . . ?
N16_1 C15_1 H15A_1 111.3 . . ?
C14_1 C15_1 H15A_1 111.3 . . ?
N16_1 C15_1 H15B_1 111.3 . . ?
C14_1 C15_1 H15B_1 111.3 . . ?
H15A_1 C15_1 H15B_1 109.2 . . ?
C12_1 N16_1 C1_9 132.0(6) . . ?
C12_1 N16_1 C15_1 112.7(6) . . ?
C1_9 N16_1 C15_1 115.1(7) . . ?
C1_4 B1_2 C7_2 111.0(6) . . ?
C1_4 B1_2 B2_2 127.8(7) . . ?
C7_2 B1_2 B2_2 120.1(6) . . ?
C1_4 B1_2 Cu3_2 88.5(5) . . ?
C7_2 B1_2 Cu3_2 109.4(5) . . ?
B2_2 B1_2 Cu3_2 66.2(4) . . ?
C1_4 B1_2 Au5_2 116.7(5) . . ?
C7_2 B1_2 Au5_2 98.4(5) . . ?
B2_2 B1_2 Au5_2 66.7(4) . . ?
Cu3_2 B1_2 Au5_2 132.6(4) . . ?
C12_2 B2_2 B1_2 135.4(7) . . ?
C12_2 B2_2 Cu3_2 100.9(5) . . ?
B1_2 B2_2 Cu3_2 65.9(4) . . ?
C12_2 B2_2 Au5_2 108.6(5) . . ?
B1_2 B2_2 Au5_2 66.8(4) . . ?
Cu3_2 B2_2 Au5_2 132.4(4) . . ?
C12_2 B2_2 H1_2 108(5) . . ?
B1_2 B2_2 H1_2 117(5) . . ?
Cu3_2 B2_2 H1_2 109(5) . . ?
Au5_2 B2_2 H1_2 97(5) . . ?
B1_2 Cu3_2 B2_2 47.9(3) . . ?
B1_2 Cu3_2 Cl4_2 172.3(2) . . ?
B2_2 Cu3_2 Cl4_2 139.8(3) . . ?
B1_2 Cu3_2 N6_4 66.2(3) . . ?
B2_2 Cu3_2 N6_4 108.5(3) . . ?
Cl4_2 Cu3_2 N6_4 106.8(2) . . ?
B2_2 Au5_2 B1_2 46.5(3) . . ?
B2_2 Au5_2 Cl6_2 155.9(2) . . ?
B1_2 Au5_2 Cl6_2 157.2(2) . . ?
N11_2 C7_2 N8_2 107.0(7) . . ?
N11_2 C7_2 B1_2 128.0(7) . . ?
N8_2 C7_2 B1_2 124.8(7) . . ?
C7_2 N8_2 C9_2 112.9(7) . . ?
C7_2 N8_2 C1_10 131.7(7) . . ?
C9_2 N8_2 C1_10 115.3(6) . . ?
N8_2 C9_2 C10_2 104.2(7) . . ?
N8_2 C9_2 H9A_2 110.9 . . ?
C10_2 C9_2 H9A_2 110.9 . . ?
N8_2 C9_2 H9AB_2 110.9 . . ?
C10_2 C9_2 H9AB_2 110.9 . . ?
H9A_2 C9_2 H9AB_2 108.9 . . ?
N11_2 C10_2 C9_2 101.4(7) . . ?
N11_2 C10_2 H10A_2 111.5 . . ?
C9_2 C10_2 H10A_2 111.5 . . ?
N11_2 C10_2 H10B_2 111.5 . . ?
C9_2 C10_2 H10B_2 111.5 . . ?
H10A_2 C10_2 H10B_2 109.3 . . ?
C7_2 N11_2 C1_11 129.6(7) . . ?
C7_2 N11_2 C10_2 114.3(7) . . ?
C1_11 N11_2 C10_2 114.8(6) . . ?
N13_2 C12_2 N16_2 107.7(7) . . ?
N13_2 C12_2 B2_2 132.5(7) . . ?
N16_2 C12_2 B2_2 119.8(7) . . ?
C12_2 N13_2 C1_14 131.2(7) . . ?
C12_2 N13_2 C14_2 112.3(7) . . ?
C1_14 N13_2 C14_2 116.4(7) . . ?
N13_2 C14_2 C15_2 102.7(7) . . ?
N13_2 C14_2 H14A_2 111.2 . . ?
C15_2 C14_2 H14A_2 111.2 . . ?
N13_2 C14_2 H14B_2 111.2 . . ?
C15_2 C14_2 H14B_2 111.2 . . ?
H14A_2 C14_2 H14B_2 109.1 . . ?
N16_2 C15_2 C14_2 103.7(8) . . ?
N16_2 C15_2 H15A_2 111.0 . . ?
C14_2 C15_2 H15A_2 111.0 . . ?
N16_2 C15_2 H15B_2 111.0 . . ?
C14_2 C15_2 H15B_2 111.0 . . ?
H15A_2 C15_2 H15B_2 109.0 . . ?
C12_2 N16_2 C1_12 129.8(7) . . ?
C12_2 N16_2 C15_2 111.9(7) . . ?
C1_12 N16_2 C15_2 116.3(7) . . ?
N6_3 C1_3 C2_3 120.7(7) . . ?
N6_3 C1_3 B1_1 108.0(7) . . ?
C2_3 C1_3 B1_1 131.4(7) . . ?
C1_3 C2_3 C3_3 119.2(8) . . ?
C1_3 C2_3 H2_3 120.4 . . ?
C3_3 C2_3 H2_3 120.4 . . ?
C4_3 C3_3 C2_3 119.4(8) . . ?
C4_3 C3_3 H3_3 120.3 . . ?
C2_3 C3_3 H3_3 120.3 . . ?
C3_3 C4_3 C5_3 118.2(8) . . ?
C3_3 C4_3 H4_3 120.9 . . ?
C5_3 C4_3 H4_3 120.9 . . ?
N6_3 C5_3 C4_3 122.7(8) . . ?
N6_3 C5_3 H5_3 118.6 . . ?
C4_3 C5_3 H5_3 118.6 . . ?
C5_3 N6_3 C1_3 119.6(8) . . ?
C5_3 N6_3 Cu3_1 143.4(6) . . ?
C1_3 N6_3 Cu3_1 89.8(5) . . ?
N6_4 C1_4 C2_4 120.0(7) . . ?
N6_4 C1_4 B1_2 107.7(7) . . ?
C2_4 C1_4 B1_2 132.2(7) . . ?
C3_4 C2_4 C1_4 120.2(8) . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C2_4 C3_4 C4_4 119.2(8) . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C5_4 C4_4 C3_4 118.5(8) . . ?
C5_4 C4_4 H4_4 120.8 . . ?
C3_4 C4_4 H4_4 120.8 . . ?
N6_4 C5_4 C4_4 123.3(9) . . ?
N6_4 C5_4 H5_4 118.3 . . ?
C4_4 C5_4 H5_4 118.3 . . ?
C5_4 N6_4 C1_4 118.7(8) . . ?
C5_4 N6_4 Cu3_2 143.4(6) . . ?
C1_4 N6_4 Cu3_2 88.6(5) . . ?
C6_5 C1_5 C2_5 122.4(8) . . ?
C6_5 C1_5 N8_1 118.8(8) . . ?
C2_5 C1_5 N8_1 118.1(7) . . ?
C3_5 C2_5 C1_5 117.1(8) . . ?
C3_5 C2_5 C7_5 122.1(8) . . ?
C1_5 C2_5 C7_5 120.7(7) . . ?
C4_5 C3_5 C2_5 121.1(9) . . ?
C4_5 C3_5 H3_5 119.4 . . ?
C2_5 C3_5 H3_5 119.4 . . ?
C5_5 C4_5 C3_5 120.6(9) . . ?
C5_5 C4_5 H4_5 119.7 . . ?
C3_5 C4_5 H4_5 119.7 . . ?
C4_5 C5_5 C6_5 121.2(9) . . ?
C4_5 C5_5 H5_5 119.4 . . ?
C6_5 C5_5 H5_5 119.4 . . ?
C5_5 C6_5 C1_5 117.3(9) . . ?
C5_5 C6_5 C9_5 119.4(9) . . ?
C1_5 C6_5 C9_5 123.3(9) . . ?
C2_5 C7_5 C8_5 115.2(8) . . ?
C2_5 C7_5 H7A_5 108.5 . . ?
C8_5 C7_5 H7A_5 108.5 . . ?
C2_5 C7_5 H7AB_5 108.5 . . ?
C8_5 C7_5 H7AB_5 108.5 . . ?
H7A_5 C7_5 H7AB_5 107.5 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 C10_5 112.7(8) . . ?
C6_5 C9_5 H9A_5 109.0 . . ?
C10_5 C9_5 H9A_5 109.0 . . ?
C6_5 C9_5 H9AB_5 109.0 . . ?
C10_5 C9_5 H9AB_5 109.0 . . ?
H9A_5 C9_5 H9AB_5 107.8 . . ?
C9_5 C10_5 H10A_5 109.5 . . ?
C9_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C9_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C2_6 C1_6 C6_6 123.5(15) . . ?
C2_6 C1_6 N11_1 118.1(13) . . ?
C6_6 C1_6 N11_1 117.6(14) . . ?
C1_6 C2_6 C4_6 117.2(15) . . ?
C1_6 C2_6 C7_6 122.6(15) . . ?
C4_6 C2_6 C7_6 120.2(17) . . ?
C4_6 C3_6 C5_6 122.7(16) . . ?
C4_6 C3_6 H3_6 118.7 . . ?
C5_6 C3_6 H3_6 118.7 . . ?
C3_6 C4_6 C2_6 119.3(16) . . ?
C3_6 C4_6 H4_6 120.3 . . ?
C2_6 C4_6 H4_6 120.3 . . ?
C3_6 C5_6 C6_6 119.0(15) . . ?
C3_6 C5_6 H5_6 120.5 . . ?
C6_6 C5_6 H5_6 120.5 . . ?
C5_6 C6_6 C1_6 118.1(15) . . ?
C5_6 C6_6 C9_6 117.9(14) . . ?
C1_6 C6_6 C9_6 124.0(13) . . ?
C8_6 C7_6 C2_6 119.7(15) . . ?
C8_6 C7_6 H7A_6 107.4 . . ?
C2_6 C7_6 H7A_6 107.4 . . ?
C8_6 C7_6 H7AB_6 107.4 . . ?
C2_6 C7_6 H7AB_6 107.4 . . ?
H7A_6 C7_6 H7AB_6 106.9 . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_6 C9_6 C10_6 112.3(12) . . ?
C6_6 C9_6 H9A_6 109.2 . . ?
C10_6 C9_6 H9A_6 109.2 . . ?
C6_6 C9_6 H9AB_6 109.2 . . ?
C10_6 C9_6 H9AB_6 109.2 . . ?
H9A_6 C9_6 H9AB_6 107.9 . . ?
C9_6 C10_6 H10A_6 109.5 . . ?
C9_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C9_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C2_26 C1_26 C6_26 124(4) . . ?
C2_26 C1_26 N11_1 118(4) . . ?
C6_26 C1_26 N11_1 117(4) . . ?
C1_26 C2_26 C3_26 121(4) . . ?
C1_26 C2_26 C7_26 122(4) . . ?
C3_26 C2_26 C7_26 116(4) . . ?
C2_26 C3_26 C4_26 115(4) . . ?
C2_26 C3_26 H3_26 122.3 . . ?
C4_26 C3_26 H3_26 122.3 . . ?
C5_26 C4_26 C3_26 118(3) . . ?
C5_26 C4_26 H4_26 120.8 . . ?
C3_26 C4_26 H4_26 120.8 . . ?
C6_26 C5_26 C4_26 120(4) . . ?
C6_26 C5_26 H5_26 120.2 . . ?
C4_26 C5_26 H5_26 120.2 . . ?
C5_26 C6_26 C1_26 121(4) . . ?
C5_26 C6_26 C9_26 117(4) . . ?
C1_26 C6_26 C9_26 122(3) . . ?
C8_26 C7_26 C2_26 117(4) . . ?
C8_26 C7_26 H7A_26 108.0 . . ?
C2_26 C7_26 H7A_26 108.0 . . ?
C8_26 C7_26 H7AB_26 108.0 . . ?
C2_26 C7_26 H7AB_26 108.0 . . ?
H7A_26 C7_26 H7AB_26 107.2 . . ?
C7_26 C8_26 H8A_26 109.5 . . ?
C7_26 C8_26 H8B_26 109.5 . . ?
H8A_26 C8_26 H8B_26 109.5 . . ?
C7_26 C8_26 H8C_26 109.5 . . ?
H8A_26 C8_26 H8C_26 109.5 . . ?
H8B_26 C8_26 H8C_26 109.5 . . ?
C6_26 C9_26 C10_26 113(3) . . ?
C6_26 C9_26 H9A_26 108.9 . . ?
C10_26 C9_26 H9A_26 108.9 . . ?
C6_26 C9_26 H9AB_26 108.9 . . ?
C10_26 C9_26 H9AB_26 108.9 . . ?
H9A_26 C9_26 H9AB_26 107.7 . . ?
C9_26 C10_26 H10A_26 109.5 . . ?
C9_26 C10_26 H10B_26 109.5 . . ?
H10A_26 C10_26 H10B_26 109.5 . . ?
C9_26 C10_26 H10C_26 109.5 . . ?
H10A_26 C10_26 H10C_26 109.5 . . ?
H10B_26 C10_26 H10C_26 109.5 . . ?
C2_7 C1_7 C6_7 122.7(8) . . ?
C2_7 C1_7 N13_1 120.4(8) . . ?
C6_7 C1_7 N13_1 116.3(7) . . ?
C1_7 C2_7 C3_7 118.5(9) . . ?
C1_7 C2_7 C1_8 120.2(12) . . ?
C3_7 C2_7 C1_8 120.9(13) . . ?
C1_7 C2_7 C1_18 125(2) . . ?
C3_7 C2_7 C1_18 114(2) . . ?
C4_7 C3_7 C2_7 121.6(10) . . ?
C4_7 C3_7 H3_7 119.2 . . ?
C2_7 C3_7 H3_7 119.2 . . ?
C3_7 C4_7 C5_7 119.4(9) . . ?
C3_7 C4_7 H4_7 120.3 . . ?
C5_7 C4_7 H4_7 120.3 . . ?
C4_7 C5_7 C6_7 122.1(9) . . ?
C4_7 C5_7 H5_7 119.0 . . ?
C6_7 C5_7 H5_7 119.0 . . ?
C5_7 C6_7 C1_7 115.7(8) . . ?
C5_7 C6_7 C7_7 120.6(8) . . ?
C1_7 C6_7 C7_7 123.7(7) . . ?
C6_7 C7_7 C8_7 113.1(7) . . ?
C6_7 C7_7 H7A_7 109.0 . . ?
C8_7 C7_7 H7A_7 109.0 . . ?
C6_7 C7_7 H7AB_7 109.0 . . ?
C8_7 C7_7 H7AB_7 109.0 . . ?
H7A_7 C7_7 H7AB_7 107.8 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_7 C1_8 C2_8 117(2) . . ?
C2_7 C1_8 H1A_8 108.0 . . ?
C2_8 C1_8 H1A_8 108.0 . . ?
C2_7 C1_8 H1AB_8 108.0 . . ?
C2_8 C1_8 H1AB_8 108.0 . . ?
H1A_8 C1_8 H1AB_8 107.3 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C2_18 C1_18 C2_7 108(3) . . ?
C2_18 C1_18 H1A_18 110.2 . . ?
C2_7 C1_18 H1A_18 110.2 . . ?
C2_18 C1_18 H1AB_18 110.2 . . ?
C2_7 C1_18 H1AB_18 110.2 . . ?
H1A_18 C1_18 H1AB_18 108.5 . . ?
C1_18 C2_18 H2A_18 109.5 . . ?
C1_18 C2_18 H2B_18 109.5 . . ?
H2A_18 C2_18 H2B_18 109.5 . . ?
C1_18 C2_18 H2C_18 109.5 . . ?
H2A_18 C2_18 H2C_18 109.5 . . ?
H2B_18 C2_18 H2C_18 109.5 . . ?
C2_9 C1_9 C6_9 122.7(7) . . ?
C2_9 C1_9 N16_1 119.7(7) . . ?
C6_9 C1_9 N16_1 116.8(8) . . ?
C1_9 C2_9 C3_9 118.2(8) . . ?
C1_9 C2_9 C7_9 123.6(8) . . ?
C3_9 C2_9 C7_9 118.2(8) . . ?
C4_9 C3_9 C2_9 120.2(9) . . ?
C4_9 C3_9 H3_9 119.9 . . ?
C2_9 C3_9 H3_9 119.9 . . ?
C5_9 C4_9 C3_9 120.6(9) . . ?
C5_9 C4_9 H4_9 119.7 . . ?
C3_9 C4_9 H4_9 119.7 . . ?
C4_9 C5_9 C6_9 120.8(8) . . ?
C4_9 C5_9 H5_9 119.6 . . ?
C6_9 C5_9 H5_9 119.6 . . ?
C5_9 C6_9 C1_9 117.4(8) . . ?
C5_9 C6_9 C1_20 122.4(8) . . ?
C1_9 C6_9 C1_20 120.2(8) . . ?
C5_9 C6_9 C1_120 102(5) . . ?
C1_9 C6_9 C1_120 127(3) . . ?
C2_9 C7_9 C8_9 112.4(8) . . ?
C2_9 C7_9 H7A_9 109.1 . . ?
C8_9 C7_9 H7A_9 109.1 . . ?
C2_9 C7_9 H7AB_9 109.1 . . ?
C8_9 C7_9 H7AB_9 109.1 . . ?
H7A_9 C7_9 H7AB_9 107.8 . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C2_20 C1_20 C6_9 120.8(11) . . ?
C2_20 C1_20 H1A_20 107.1 . . ?
C6_9 C1_20 H1A_20 107.1 . . ?
C2_20 C1_20 H1AB_20 107.1 . . ?
C6_9 C1_20 H1AB_20 107.1 . . ?
H1A_20 C1_20 H1AB_20 106.8 . . ?
C1_20 C2_20 H2A_20 109.5 . . ?
C1_20 C2_20 H2B_20 109.5 . . ?
H2A_20 C2_20 H2B_20 109.5 . . ?
C1_20 C2_20 H2C_20 109.5 . . ?
H2A_20 C2_20 H2C_20 109.5 . . ?
H2B_20 C2_20 H2C_20 109.5 . . ?
C2_120 C1_120 C6_9 92(7) . . ?
C2_120 C1_120 H1A_120 113.4 . . ?
C6_9 C1_120 H1A_120 113.4 . . ?
C2_120 C1_120 H1AB_120 113.4 . . ?
C6_9 C1_120 H1AB_120 113.4 . . ?
H1A_120 C1_120 H1AB_120 110.7 . . ?
C1_120 C2_120 H2A_120 109.5 . . ?
C1_120 C2_120 H2B_120 109.5 . . ?
H2A_120 C2_120 H2B_120 109.5 . . ?
C1_120 C2_120 H2C_120 109.5 . . ?
H2A_120 C2_120 H2C_120 109.5 . . ?
H2B_120 C2_120 H2C_120 109.5 . . ?
C6_10 C1_10 C2_10 123.1(7) . . ?
C6_10 C1_10 N8_2 118.3(8) . . ?
C2_10 C1_10 N8_2 118.2(7) . . ?
C1_10 C2_10 C3_10 116.9(7) . . ?
C1_10 C2_10 C7_10 123.2(7) . . ?
C3_10 C2_10 C7_10 119.8(8) . . ?
C4_10 C3_10 C2_10 121.9(8) . . ?
C4_10 C3_10 H3_10 119.1 . . ?
C2_10 C3_10 H3_10 119.1 . . ?
C5_10 C4_10 C3_10 119.3(8) . . ?
C5_10 C4_10 H4_10 120.3 . . ?
C3_10 C4_10 H4_10 120.3 . . ?
C4_10 C5_10 C6_10 121.0(8) . . ?
C4_10 C5_10 H5_10 119.5 . . ?
C6_10 C5_10 H5_10 119.5 . . ?
C1_10 C6_10 C5_10 117.6(8) . . ?
C1_10 C6_10 C9_10 123.6(8) . . ?
C5_10 C6_10 C9_10 118.8(8) . . ?
C8_10 C7_10 C2_10 116.3(8) . . ?
C8_10 C7_10 H7A_10 108.2 . . ?
C2_10 C7_10 H7A_10 108.2 . . ?
C8_10 C7_10 H7AB_10 108.2 . . ?
C2_10 C7_10 H7AB_10 108.2 . . ?
H7A_10 C7_10 H7AB_10 107.4 . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C10_10 C9_10 C6_10 113.0(9) . . ?
C10_10 C9_10 H9A_10 109.0 . . ?
C6_10 C9_10 H9A_10 109.0 . . ?
C10_10 C9_10 H9AB_10 109.0 . . ?
C6_10 C9_10 H9AB_10 109.0 . . ?
H9A_10 C9_10 H9AB_10 107.8 . . ?
C9_10 C10_10 H10A_10 109.5 . . ?
C9_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C9_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C6_11 C1_11 C2_11 124.7(10) . . ?
C6_11 C1_11 N11_2 119.5(9) . . ?
C2_11 C1_11 N11_2 115.2(8) . . ?
C1_11 C2_11 C3_11 117.0(13) . . ?
C1_11 C2_11 C7_11 121.0(10) . . ?
C3_11 C2_11 C7_11 122.0(13) . . ?
C4_11 C3_11 C2_11 120.2(15) . . ?
C4_11 C3_11 H3_11 119.9 . . ?
C2_11 C3_11 H3_11 119.9 . . ?
C3_11 C4_11 C5_11 124.2(13) . . ?
C3_11 C4_11 H4_11 117.9 . . ?
C5_11 C4_11 H4_11 117.9 . . ?
C4_11 C5_11 C6_11 119.7(11) . . ?
C4_11 C5_11 H5_11 120.1 . . ?
C6_11 C5_11 H5_11 120.1 . . ?
C1_11 C6_11 C9_11 124.8(10) . . ?
C1_11 C6_11 C5_11 113.7(11) . . ?
C9_11 C6_11 C5_11 121.5(11) . . ?
C2_11 C7_11 C8_11 119.1(13) . . ?
C2_11 C7_11 H7A_11 107.5 . . ?
C8_11 C7_11 H7A_11 107.5 . . ?
C2_11 C7_11 H7AB_11 107.5 . . ?
C8_11 C7_11 H7AB_11 107.5 . . ?
H7A_11 C7_11 H7AB_11 107.0 . . ?
C7_11 C8_11 H8A_11 109.5 . . ?
C7_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C7_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C6_11 C9_11 C10_11 114.6(11) . . ?
C6_11 C9_11 H9A_11 108.6 . . ?
C10_11 C9_11 H9A_11 108.6 . . ?
C6_11 C9_11 H9AB_11 108.6 . . ?
C10_11 C9_11 H9AB_11 108.6 . . ?
H9A_11 C9_11 H9AB_11 107.6 . . ?
C9_11 C10_11 H10A_11 109.5 . . ?
C9_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C9_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C6_12 C1_12 C2_12 122.2(8) . . ?
C6_12 C1_12 N16_2 120.6(8) . . ?
C2_12 C1_12 N16_2 116.9(8) . . ?
C3_12 C2_12 C1_12 116.0(9) . . ?
C3_12 C2_12 C1_13 115(3) . . ?
C1_12 C2_12 C1_13 125(2) . . ?
C3_12 C2_12 C1_113 126.9(10) . . ?
C1_12 C2_12 C1_113 116.6(10) . . ?
C4_12 C3_12 C2_12 121.6(10) . . ?
C4_12 C3_12 H3_12 119.2 . . ?
C2_12 C3_12 H3_12 119.2 . . ?
C3_12 C4_12 C5_12 121.8(9) . . ?
C3_12 C4_12 H4_12 119.1 . . ?
C5_12 C4_12 H4_12 119.1 . . ?
C4_12 C5_12 C6_12 119.1(10) . . ?
C4_12 C5_12 H5_12 120.4 . . ?
C6_12 C5_12 H5_12 120.4 . . ?
C1_12 C6_12 C5_12 119.3(9) . . ?
C1_12 C6_12 C7_12 122.5(8) . . ?
C5_12 C6_12 C7_12 118.2(9) . . ?
C8_12 C7_12 C6_12 113.8(8) . . ?
C8_12 C7_12 H7A_12 108.8 . . ?
C6_12 C7_12 H7A_12 108.8 . . ?
C8_12 C7_12 H7AB_12 108.8 . . ?
C6_12 C7_12 H7AB_12 108.8 . . ?
H7A_12 C7_12 H7AB_12 107.7 . . ?
C7_12 C8_12 H8A_12 109.5 . . ?
C7_12 C8_12 H8B_12 109.5 . . ?
H8A_12 C8_12 H8B_12 109.5 . . ?
C7_12 C8_12 H8C_12 109.5 . . ?
H8A_12 C8_12 H8C_12 109.5 . . ?
H8B_12 C8_12 H8C_12 109.5 . . ?
C2_12 C1_13 C2_13 105(4) . . ?
C2_12 C1_13 H1A_13 110.6 . . ?
C2_13 C1_13 H1A_13 110.6 . . ?
C2_12 C1_13 H1AB_13 110.6 . . ?
C2_13 C1_13 H1AB_13 110.6 . . ?
H1A_13 C1_13 H1AB_13 108.8 . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C2_113 C1_113 C2_12 113.9(16) . . ?
C2_113 C1_113 H1A_113 108.8 . . ?
C2_12 C1_113 H1A_113 108.8 . . ?
C2_113 C1_113 H1AB_113 108.8 . . ?
C2_12 C1_113 H1AB_113 108.8 . . ?
H1A_113 C1_113 H1AB_113 107.7 . . ?
C1_113 C2_113 H2A_113 109.5 . . ?
C1_113 C2_113 H2B_113 109.5 . . ?
H2A_113 C2_113 H2B_113 109.5 . . ?
C1_113 C2_113 H2C_113 109.5 . . ?
H2A_113 C2_113 H2C_113 109.5 . . ?
H2B_113 C2_113 H2C_113 109.5 . . ?
C6_14 C1_14 C2_14 122.9(8) . . ?
C6_14 C1_14 N13_2 118.8(8) . . ?
C2_14 C1_14 N13_2 117.5(7) . . ?
C3_14 C2_14 C1_14 117.1(8) . . ?
C3_14 C2_14 C7_14 122.1(8) . . ?
C1_14 C2_14 C7_14 120.7(8) . . ?
C2_14 C3_14 C4_14 119.9(9) . . ?
C2_14 C3_14 H3_14 120.1 . . ?
C4_14 C3_14 H3_14 120.1 . . ?
C5_14 C4_14 C3_14 121.1(9) . . ?
C5_14 C4_14 H4_14 119.5 . . ?
C3_14 C4_14 H4_14 119.5 . . ?
C4_14 C5_14 C6_14 120.9(9) . . ?
C4_14 C5_14 H5_14 119.6 . . ?
C6_14 C5_14 H5_14 119.6 . . ?
C5_14 C6_14 C1_14 118.1(9) . . ?
C5_14 C6_14 C1_19 124(3) . . ?
C1_14 C6_14 C1_19 118(3) . . ?
C5_14 C6_14 C1_119 118.6(15) . . ?
C1_14 C6_14 C1_119 123.1(15) . . ?
C8_14 C7_14 C2_14 117.1(8) . . ?
C8_14 C7_14 H7A_14 108.0 . . ?
C2_14 C7_14 H7A_14 108.0 . . ?
C8_14 C7_14 H7AB_14 108.0 . . ?
C2_14 C7_14 H7AB_14 108.0 . . ?
H7A_14 C7_14 H7AB_14 107.3 . . ?
C7_14 C8_14 H8A_14 109.5 . . ?
C7_14 C8_14 H8B_14 109.5 . . ?
H8A_14 C8_14 H8B_14 109.5 . . ?
C7_14 C8_14 H8C_14 109.5 . . ?
H8A_14 C8_14 H8C_14 109.5 . . ?
H8B_14 C8_14 H8C_14 109.5 . . ?
C6_14 C1_19 C2_19 115(5) . . ?
C6_14 C1_19 H1A_19 108.6 . . ?
C2_19 C1_19 H1A_19 108.6 . . ?
C6_14 C1_19 H1AB_19 108.6 . . ?
C2_19 C1_19 H1AB_19 108.6 . . ?
H1A_19 C1_19 H1AB_19 107.6 . . ?
C1_19 C2_19 H2A_19 109.5 . . ?
C1_19 C2_19 H2B_19 109.5 . . ?
H2A_19 C2_19 H2B_19 109.5 . . ?
C1_19 C2_19 H2C_19 109.5 . . ?
H2A_19 C2_19 H2C_19 109.5 . . ?
H2B_19 C2_19 H2C_19 109.5 . . ?
C6_14 C1_119 C2_119 112(2) . . ?
C6_14 C1_119 H1A_119 109.2 . . ?
C2_119 C1_119 H1A_119 109.2 . . ?
C6_14 C1_119 H1AB_119 109.2 . . ?
C2_119 C1_119 H1AB_119 109.2 . . ?
H1A_119 C1_119 H1AB_119 107.9 . . ?
C1_119 C2_119 H2A_119 109.5 . . ?
C1_119 C2_119 H2B_119 109.5 . . ?
H2A_119 C2_119 H2B_119 109.5 . . ?
C1_119 C2_119 H2C_119 109.5 . . ?
H2A_119 C2_119 H2C_119 109.5 . . ?
H2B_119 C2_119 H2C_119 109.5 . . ?
C2_15 C1_15 C6_15 120.0 . . ?
C2_15 C1_15 H1_15 120.0 . . ?
C6_15 C1_15 H1_15 120.0 . . ?
C1_15 C2_15 C3_15 120.0 . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C3_15 C2_15 H2_15 120.0 . . ?
C4_15 C3_15 C2_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C5_15 C4_15 C3_15 120.0 . . ?
C5_15 C4_15 H4_15 120.0 . . ?
C3_15 C4_15 H4_15 120.0 . . ?
C4_15 C5_15 C6_15 120.0 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?
C2_115 C1_115 C6_115 120.0 . . ?
C2_115 C1_115 H1_115 120.0 . . ?
C6_115 C1_115 H1_115 120.0 . . ?
C3_115 C2_115 C1_115 120.0 . . ?
C3_115 C2_115 H2_115 120.0 . . ?
C1_115 C2_115 H2_115 120.0 . . ?
C4_115 C3_115 C2_115 120.0 . . ?
C4_115 C3_115 H3_115 120.0 . . ?
C2_115 C3_115 H3_115 120.0 . . ?
C3_115 C4_115 C5_115 120.0 . . ?
C3_115 C4_115 H4_115 120.0 . . ?
C5_115 C4_115 H4_115 120.0 . . ?
C4_115 C5_115 C6_115 120.0 . . ?
C4_115 C5_115 H5_115 120.0 . . ?
C6_115 C5_115 H5_115 120.0 . . ?
C5_115 C6_115 C1_115 120.0 . . ?
C5_115 C6_115 H6_115 120.0 . . ?
C1_115 C6_115 H6_115 120.0 . . ?
C6_16 C1_16 C2_16 119.8(11) . . ?
C6_16 C1_16 H1_16 120.1 . . ?
C2_16 C1_16 H1_16 120.1 . . ?
C1_16 C2_16 C3_16 121.1(10) . . ?
C1_16 C2_16 H2_16 119.5 . . ?
C3_16 C2_16 H2_16 119.5 . . ?
C2_16 C3_16 C4_16 119.6(10) . . ?
C2_16 C3_16 H3_16 120.2 . . ?
C4_16 C3_16 H3_16 120.2 . . ?
C3_16 C4_16 C5_16 118.5(10) . . ?
C3_16 C4_16 H4_16 120.8 . . ?
C5_16 C4_16 H4_16 120.8 . . ?
C6_16 C5_16 C4_16 121.5(9) . . ?
C6_16 C5_16 H5_16 119.2 . . ?
C4_16 C5_16 H5_16 119.2 . . ?
C5_16 C6_16 C1_16 119.5(10) . . ?
C5_16 C6_16 H6_16 120.2 . . ?
C1_16 C6_16 H6_16 120.2 . . ?
C2_17 C1_17 C6_17 120.0 . . ?
C2_17 C1_17 H1_17 120.0 . . ?
C6_17 C1_17 H1_17 120.0 . . ?
C3_17 C2_17 C1_17 120.0 . . ?
C3_17 C2_17 H2_17 120.0 . . ?
C1_17 C2_17 H2_17 120.0 . . ?
C2_17 C3_17 C4_17 120.0 . . ?
C2_17 C3_17 H3_17 120.0 . . ?
C4_17 C3_17 H3_17 120.0 . . ?
C3_17 C4_17 C5_17 120.0 . . ?
C3_17 C4_17 H4_17 120.0 . . ?
C5_17 C4_17 H4_17 120.0 . . ?
C6_17 C5_17 C4_17 120.0 . . ?
C6_17 C5_17 H5_17 120.0 . . ?
C4_17 C5_17 H5_17 120.0 . . ?
C5_17 C6_17 C1_17 120.0 . . ?
C5_17 C6_17 H6_17 120.0 . . ?
C1_17 C6_17 H6_17 120.0 . . ?
C2_117 C1_117 C6_117 120.0 . . ?
C2_117 C1_117 H1_117 120.0 . . ?
C6_117 C1_117 H1_117 120.0 . . ?
C1_117 C2_117 C3_117 120.0 . . ?
C1_117 C2_117 H2_117 120.0 . . ?
C3_117 C2_117 H2_117 120.0 . . ?
C4_117 C3_117 C2_117 120.0 . . ?
C4_117 C3_117 H3_117 120.0 . . ?
C2_117 C3_117 H3_117 120.0 . . ?
C3_117 C4_117 C5_117 120.0 . . ?
C3_117 C4_117 H4_117 120.0 . . ?
C5_117 C4_117 H4_117 120.0 . . ?
C6_117 C5_117 C4_117 120.0 . . ?
C6_117 C5_117 H5_117 120.0 . . ?
C4_117 C5_117 H5_117 120.0 . . ?
C5_117 C6_117 C1_117 120.0 . . ?
C5_117 C6_117 H6_117 120.0 . . ?
C1_117 C6_117 H6_117 120.0 . . ?

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
C1_3 B1_1 B2_1 C12_1 -15.6(14) . . . . ?
C7_1 B1_1 B2_1 C12_1 179.9(8) . . . . ?
Cu3_1 B1_1 B2_1 C12_1 -81.7(9) . . . . ?
Au5_1 B1_1 B2_1 C12_1 93.1(9) . . . . ?
C1_3 B1_1 B2_1 Cu3_1 66.1(7) . . . . ?
C7_1 B1_1 B2_1 Cu3_1 -98.4(7) . . . . ?
Au5_1 B1_1 B2_1 Cu3_1 174.7(4) . . . . ?
C1_3 B1_1 B2_1 Au5_1 -108.7(8) . . . . ?
C7_1 B1_1 B2_1 Au5_1 86.9(7) . . . . ?
Cu3_1 B1_1 B2_1 Au5_1 -174.7(4) . . . . ?
C1_3 B1_1 C7_1 N11_1 -160.2(8) . . . . ?
B2_1 B1_1 C7_1 N11_1 6.5(12) . . . . ?
Cu3_1 B1_1 C7_1 N11_1 -66.1(9) . . . . ?
Au5_1 B1_1 C7_1 N11_1 75.0(9) . . . . ?
C1_3 B1_1 C7_1 N8_1 24.9(11) . . . . ?
B2_1 B1_1 C7_1 N8_1 -168.4(7) . . . . ?
Cu3_1 B1_1 C7_1 N8_1 118.9(7) . . . . ?
Au5_1 B1_1 C7_1 N8_1 -99.9(8) . . . . ?
N11_1 C7_1 N8_1 C1_5 -176.9(8) . . . . ?
B1_1 C7_1 N8_1 C1_5 -1.0(14) . . . . ?
N11_1 C7_1 N8_1 C9_1 2.2(11) . . . . ?
B1_1 C7_1 N8_1 C9_1 178.1(9) . . . . ?
C7_1 N8_1 C9_1 C10_1 -6.4(12) . . . . ?
C1_5 N8_1 C9_1 C10_1 172.8(8) . . . . ?
N8_1 C9_1 C10_1 N11_1 7.6(11) . . . . ?
N8_1 C7_1 N11_1 C1_6 -172.2(11) . . . . ?
B1_1 C7_1 N11_1 C1_6 12.2(16) . . . . ?
N8_1 C7_1 N11_1 C1_26 -155(2) . . . . ?
B1_1 C7_1 N11_1 C1_26 29(3) . . . . ?
N8_1 C7_1 N11_1 C10_1 3.4(10) . . . . ?
B1_1 C7_1 N11_1 C10_1 -172.3(8) . . . . ?
C9_1 C10_1 N11_1 C7_1 -7.2(11) . . . . ?
C9_1 C10_1 N11_1 C1_6 169.0(11) . . . . ?
C9_1 C10_1 N11_1 C1_26 155(2) . . . . ?
B1_1 B2_1 C12_1 N13_1 167.6(8) . . . . ?
Cu3_1 B2_1 C12_1 N13_1 101.2(7) . . . . ?
Au5_1 B2_1 C12_1 N13_1 -118.2(7) . . . . ?
B1_1 B2_1 C12_1 N16_1 -13.3(15) . . . . ?
Cu3_1 B2_1 C12_1 N16_1 -79.7(9) . . . . ?
Au5_1 B2_1 C12_1 N16_1 60.8(10) . . . . ?
N16_1 C12_1 N13_1 C1_7 -174.3(8) . . . . ?
B2_1 C12_1 N13_1 C1_7 4.9(12) . . . . ?
N16_1 C12_1 N13_1 C14_1 6.9(9) . . . . ?
B2_1 C12_1 N13_1 C14_1 -173.9(7) . . . . ?
C12_1 N13_1 C14_1 C15_1 -14.7(10) . . . . ?
C1_7 N13_1 C14_1 C15_1 166.3(8) . . . . ?
N13_1 C14_1 C15_1 N16_1 15.5(10) . . . . ?
N13_1 C12_1 N16_1 C1_9 178.5(8) . . . . ?
B2_1 C12_1 N16_1 C1_9 -0.6(15) . . . . ?
N13_1 C12_1 N16_1 C15_1 4.5(10) . . . . ?
B2_1 C12_1 N16_1 C15_1 -174.6(9) . . . . ?
C14_1 C15_1 N16_1 C12_1 -13.3(10) . . . . ?
C14_1 C15_1 N16_1 C1_9 171.6(7) . . . . ?
C1_4 B1_2 B2_2 C12_2 -13.2(14) . . . . ?
C7_2 B1_2 B2_2 C12_2 179.6(8) . . . . ?
Cu3_2 B1_2 B2_2 C12_2 -80.9(9) . . . . ?
Au5_2 B1_2 B2_2 C12_2 93.4(9) . . . . ?
C1_4 B1_2 B2_2 Cu3_2 67.7(7) . . . . ?
C7_2 B1_2 B2_2 Cu3_2 -99.4(7) . . . . ?
Au5_2 B1_2 B2_2 Cu3_2 174.3(4) . . . . ?
C1_4 B1_2 B2_2 Au5_2 -106.6(8) . . . . ?
C7_2 B1_2 B2_2 Au5_2 86.3(7) . . . . ?
Cu3_2 B1_2 B2_2 Au5_2 -174.3(4) . . . . ?
C1_4 B1_2 C7_2 N11_2 -159.2(8) . . . . ?
B2_2 B1_2 C7_2 N11_2 10.0(12) . . . . ?
Cu3_2 B1_2 C7_2 N11_2 -63.1(10) . . . . ?
Au5_2 B1_2 C7_2 N11_2 77.9(9) . . . . ?
C1_4 B1_2 C7_2 N8_2 27.4(11) . . . . ?
B2_2 B1_2 C7_2 N8_2 -163.5(7) . . . . ?
Cu3_2 B1_2 C7_2 N8_2 123.4(8) . . . . ?
Au5_2 B1_2 C7_2 N8_2 -95.6(8) . . . . ?
N11_2 C7_2 N8_2 C9_2 -3.3(11) . . . . ?
B1_2 C7_2 N8_2 C9_2 171.3(9) . . . . ?
N11_2 C7_2 N8_2 C1_10 179.9(8) . . . . ?
B1_2 C7_2 N8_2 C1_10 -5.5(14) . . . . ?
C7_2 N8_2 C9_2 C10_2 2.6(13) . . . . ?
C1_10 N8_2 C9_2 C10_2 180.0(8) . . . . ?
N8_2 C9_2 C10_2 N11_2 -0.9(12) . . . . ?
N8_2 C7_2 N11_2 C1_11 -163.3(8) . . . . ?
B1_2 C7_2 N11_2 C1_11 22.3(14) . . . . ?
N8_2 C7_2 N11_2 C10_2 2.7(10) . . . . ?
B1_2 C7_2 N11_2 C10_2 -171.7(8) . . . . ?
C9_2 C10_2 N11_2 C7_2 -1.1(11) . . . . ?
C9_2 C10_2 N11_2 C1_11 167.1(8) . . . . ?
B1_2 B2_2 C12_2 N13_2 -14.0(15) . . . . ?
Cu3_2 B2_2 C12_2 N13_2 -80.6(9) . . . . ?
Au5_2 B2_2 C12_2 N13_2 61.5(10) . . . . ?
B1_2 B2_2 C12_2 N16_2 165.0(8) . . . . ?
Cu3_2 B2_2 C12_2 N16_2 98.3(7) . . . . ?
Au5_2 B2_2 C12_2 N16_2 -119.6(7) . . . . ?
N16_2 C12_2 N13_2 C1_14 179.3(8) . . . . ?
B2_2 C12_2 N13_2 C1_14 -1.6(15) . . . . ?
N16_2 C12_2 N13_2 C14_2 -3.8(10) . . . . ?
B2_2 C12_2 N13_2 C14_2 175.2(9) . . . . ?
C12_2 N13_2 C14_2 C15_2 10.9(11) . . . . ?
C1_14 N13_2 C14_2 C15_2 -171.7(8) . . . . ?
N13_2 C14_2 C15_2 N16_2 -12.8(10) . . . . ?
N13_2 C12_2 N16_2 C1_12 -168.5(8) . . . . ?
B2_2 C12_2 N16_2 C1_12 12.3(13) . . . . ?
N13_2 C12_2 N16_2 C15_2 -5.4(10) . . . . ?
B2_2 C12_2 N16_2 C15_2 175.4(7) . . . . ?
C14_2 C15_2 N16_2 C12_2 12.0(11) . . . . ?
C14_2 C15_2 N16_2 C1_12 177.5(8) . . . . ?
C7_1 B1_1 C1_3 N6_3 81.7(8) . . . . ?
B2_1 B1_1 C1_3 N6_3 -83.8(9) . . . . ?
Cu3_1 B1_1 C1_3 N6_3 -26.8(6) . . . . ?
Au5_1 B1_1 C1_3 N6_3 -165.3(5) . . . . ?
C7_1 B1_1 C1_3 C2_3 -97.3(10) . . . . ?
B2_1 B1_1 C1_3 C2_3 97.3(11) . . . . ?
Cu3_1 B1_1 C1_3 C2_3 154.3(8) . . . . ?
Au5_1 B1_1 C1_3 C2_3 15.8(11) . . . . ?
N6_3 C1_3 C2_3 C3_3 -2.4(12) . . . . ?
B1_1 C1_3 C2_3 C3_3 176.5(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.7(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.5(13) . . . . ?
C3_3 C4_3 C5_3 N6_3 -2.2(14) . . . . ?
C4_3 C5_3 N6_3 C1_3 0.5(14) . . . . ?
C4_3 C5_3 N6_3 Cu3_1 140.0(9) . . . . ?
C2_3 C1_3 N6_3 C5_3 1.8(12) . . . . ?
B1_1 C1_3 N6_3 C5_3 -177.3(8) . . . . ?
C2_3 C1_3 N6_3 Cu3_1 -155.4(7) . . . . ?
B1_1 C1_3 N6_3 Cu3_1 25.5(6) . . . . ?
C7_2 B1_2 C1_4 N6_4 82.3(8) . . . . ?
B2_2 B1_2 C1_4 N6_4 -85.8(9) . . . . ?
Cu3_2 B1_2 C1_4 N6_4 -27.9(6) . . . . ?
Au5_2 B1_2 C1_4 N6_4 -166.1(5) . . . . ?
C7_2 B1_2 C1_4 C2_4 -98.7(10) . . . . ?
B2_2 B1_2 C1_4 C2_4 93.2(11) . . . . ?
Cu3_2 B1_2 C1_4 C2_4 151.1(8) . . . . ?
Au5_2 B1_2 C1_4 C2_4 12.9(12) . . . . ?
N6_4 C1_4 C2_4 C3_4 -3.8(12) . . . . ?
B1_2 C1_4 C2_4 C3_4 177.3(8) . . . . ?
C1_4 C2_4 C3_4 C4_4 2.8(13) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.6(13) . . . . ?
C3_4 C4_4 C5_4 N6_4 -3.2(14) . . . . ?
C4_4 C5_4 N6_4 C1_4 2.3(14) . . . . ?
C4_4 C5_4 N6_4 Cu3_2 135.9(9) . . . . ?
C2_4 C1_4 N6_4 C5_4 1.3(12) . . . . ?
B1_2 C1_4 N6_4 C5_4 -179.6(8) . . . . ?
C2_4 C1_4 N6_4 Cu3_2 -153.1(7) . . . . ?
B1_2 C1_4 N6_4 Cu3_2 26.0(6) . . . . ?
C7_1 N8_1 C1_5 C6_5 -99.5(11) . . . . ?
C9_1 N8_1 C1_5 C6_5 81.4(11) . . . . ?
C7_1 N8_1 C1_5 C2_5 89.5(11) . . . . ?
C9_1 N8_1 C1_5 C2_5 -89.6(10) . . . . ?
C6_5 C1_5 C2_5 C3_5 4.5(12) . . . . ?
N8_1 C1_5 C2_5 C3_5 175.2(7) . . . . ?
C6_5 C1_5 C2_5 C7_5 -178.0(8) . . . . ?
N8_1 C1_5 C2_5 C7_5 -7.3(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1.4(12) . . . . ?
C7_5 C2_5 C3_5 C4_5 -178.9(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.7(14) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.1(14) . . . . ?
C4_5 C5_5 C6_5 C1_5 3.0(13) . . . . ?
C4_5 C5_5 C6_5 C9_5 -176.7(9) . . . . ?
C2_5 C1_5 C6_5 C5_5 -5.3(13) . . . . ?
N8_1 C1_5 C6_5 C5_5 -175.9(8) . . . . ?
C2_5 C1_5 C6_5 C9_5 174.4(8) . . . . ?
N8_1 C1_5 C6_5 C9_5 3.8(13) . . . . ?
C3_5 C2_5 C7_5 C8_5 -32.4(13) . . . . ?
C1_5 C2_5 C7_5 C8_5 150.2(9) . . . . ?
C5_5 C6_5 C9_5 C10_5 72.0(12) . . . . ?
C1_5 C6_5 C9_5 C10_5 -107.6(11) . . . . ?
C7_1 N11_1 C1_6 C2_6 84(2) . . . . ?
C10_1 N11_1 C1_6 C2_6 -91(2) . . . . ?
C7_1 N11_1 C1_6 C6_6 -105.5(19) . . . . ?
C10_1 N11_1 C1_6 C6_6 79.0(18) . . . . ?
C6_6 C1_6 C2_6 C4_6 6(3) . . . . ?
N11_1 C1_6 C2_6 C4_6 175.0(17) . . . . ?
C6_6 C1_6 C2_6 C7_6 -173.7(18) . . . . ?
N11_1 C1_6 C2_6 C7_6 -4(3) . . . . ?
C5_6 C3_6 C4_6 C2_6 0(2) . . . . ?
C1_6 C2_6 C4_6 C3_6 -3(2) . . . . ?
C7_6 C2_6 C4_6 C3_6 176.6(15) . . . . ?
C4_6 C3_6 C5_6 C6_6 0(2) . . . . ?
C3_6 C5_6 C6_6 C1_6 2(2) . . . . ?
C3_6 C5_6 C6_6 C9_6 -178.8(12) . . . . ?
C2_6 C1_6 C6_6 C5_6 -5(3) . . . . ?
N11_1 C1_6 C6_6 C5_6 -175.0(14) . . . . ?
C2_6 C1_6 C6_6 C9_6 175.7(17) . . . . ?
N11_1 C1_6 C6_6 C9_6 6(3) . . . . ?
C1_6 C2_6 C7_6 C8_6 157(2) . . . . ?
C4_6 C2_6 C7_6 C8_6 -23(3) . . . . ?
C5_6 C6_6 C9_6 C10_6 63.4(16) . . . . ?
C1_6 C6_6 C9_6 C10_6 -117.7(17) . . . . ?
C7_1 N11_1 C1_26 C2_26 73(5) . . . . ?
C10_1 N11_1 C1_26 C2_26 -86(5) . . . . ?
C7_1 N11_1 C1_26 C6_26 -113(4) . . . . ?
C10_1 N11_1 C1_26 C6_26 88(4) . . . . ?
C6_26 C1_26 C2_26 C3_26 4(8) . . . . ?
N11_1 C1_26 C2_26 C3_26 178(4) . . . . ?
C6_26 C1_26 C2_26 C7_26 -173(5) . . . . ?
N11_1 C1_26 C2_26 C7_26 1(7) . . . . ?
C1_26 C2_26 C3_26 C4_26 2(6) . . . . ?
C7_26 C2_26 C3_26 C4_26 179(3) . . . . ?
C2_26 C3_26 C4_26 C5_26 -7(5) . . . . ?
C3_26 C4_26 C5_26 C6_26 6(5) . . . . ?
C4_26 C5_26 C6_26 C1_26 0(6) . . . . ?
C4_26 C5_26 C6_26 C9_26 -179(3) . . . . ?
C2_26 C1_26 C6_26 C5_26 -6(8) . . . . ?
N11_1 C1_26 C6_26 C5_26 -179(4) . . . . ?
C2_26 C1_26 C6_26 C9_26 174(5) . . . . ?
N11_1 C1_26 C6_26 C9_26 0(6) . . . . ?
C1_26 C2_26 C7_26 C8_26 164(5) . . . . ?
C3_26 C2_26 C7_26 C8_26 -14(6) . . . . ?
C5_26 C6_26 C9_26 C10_26 66(4) . . . . ?
C1_26 C6_26 C9_26 C10_26 -113(4) . . . . ?
C12_1 N13_1 C1_7 C2_7 -106.7(10) . . . . ?
C14_1 N13_1 C1_7 C2_7 72.1(11) . . . . ?
C12_1 N13_1 C1_7 C6_7 81.6(10) . . . . ?
C14_1 N13_1 C1_7 C6_7 -99.7(9) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.6(14) . . . . ?
N13_1 C1_7 C2_7 C3_7 -171.8(9) . . . . ?
C6_7 C1_7 C2_7 C1_8 172.6(13) . . . . ?
N13_1 C1_7 C2_7 C1_8 1.4(17) . . . . ?
C6_7 C1_7 C2_7 C1_18 -162(2) . . . . ?
N13_1 C1_7 C2_7 C1_18 27(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.7(16) . . . . ?
C1_8 C2_7 C3_7 C4_7 -172.5(14) . . . . ?
C1_18 C2_7 C3_7 C4_7 164(2) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.6(16) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.6(15) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.5(13) . . . . ?
C4_7 C5_7 C6_7 C7_7 178.7(8) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.5(12) . . . . ?
N13_1 C1_7 C6_7 C5_7 172.1(7) . . . . ?
C2_7 C1_7 C6_7 C7_7 -178.7(8) . . . . ?
N13_1 C1_7 C6_7 C7_7 -7.1(12) . . . . ?
C5_7 C6_7 C7_7 C8_7 -94.8(10) . . . . ?
C1_7 C6_7 C7_7 C8_7 84.4(10) . . . . ?
C1_7 C2_7 C1_8 C2_8 158.1(16) . . . . ?
C3_7 C2_7 C1_8 C2_8 -29(3) . . . . ?
C1_7 C2_7 C1_18 C2_18 -121(3) . . . . ?
C3_7 C2_7 C1_18 C2_18 77(4) . . . . ?
C12_1 N16_1 C1_9 C2_9 -91.9(11) . . . . ?
C15_1 N16_1 C1_9 C2_9 82.0(10) . . . . ?
C12_1 N16_1 C1_9 C6_9 98.4(10) . . . . ?
C15_1 N16_1 C1_9 C6_9 -87.6(10) . . . . ?
C6_9 C1_9 C2_9 C3_9 -2.7(12) . . . . ?
N16_1 C1_9 C2_9 C3_9 -171.7(7) . . . . ?
C6_9 C1_9 C2_9 C7_9 173.9(8) . . . . ?
N16_1 C1_9 C2_9 C7_9 5.0(12) . . . . ?
C1_9 C2_9 C3_9 C4_9 2.5(12) . . . . ?
C7_9 C2_9 C3_9 C4_9 -174.4(8) . . . . ?
C2_9 C3_9 C4_9 C5_9 -1.0(14) . . . . ?
C3_9 C4_9 C5_9 C6_9 -0.3(14) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.1(12) . . . . ?
C4_9 C5_9 C6_9 C1_20 -179.0(9) . . . . ?
C4_9 C5_9 C6_9 C1_120 144(5) . . . . ?
C2_9 C1_9 C6_9 C5_9 1.5(12) . . . . ?
N16_1 C1_9 C6_9 C5_9 170.7(7) . . . . ?
C2_9 C1_9 C6_9 C1_20 -179.4(8) . . . . ?
N16_1 C1_9 C6_9 C1_20 -10.2(12) . . . . ?
C2_9 C1_9 C6_9 C1_120 -132(7) . . . . ?
N16_1 C1_9 C6_9 C1_120 38(7) . . . . ?
C1_9 C2_9 C7_9 C8_9 -111.5(10) . . . . ?
C3_9 C2_9 C7_9 C8_9 65.1(11) . . . . ?
C5_9 C6_9 C1_20 C2_20 -3.0(17) . . . . ?
C1_9 C6_9 C1_20 C2_20 178.0(12) . . . . ?
C5_9 C6_9 C1_120 C2_120 40(10) . . . . ?
C1_9 C6_9 C1_120 C2_120 178(7) . . . . ?
C7_2 N8_2 C1_10 C6_10 -95.5(10) . . . . ?
C9_2 N8_2 C1_10 C6_10 87.8(11) . . . . ?
C7_2 N8_2 C1_10 C2_10 91.7(11) . . . . ?
C9_2 N8_2 C1_10 C2_10 -85.0(10) . . . . ?
C6_10 C1_10 C2_10 C3_10 1.2(12) . . . . ?
N8_2 C1_10 C2_10 C3_10 173.7(7) . . . . ?
C6_10 C1_10 C2_10 C7_10 -178.7(8) . . . . ?
N8_2 C1_10 C2_10 C7_10 -6.3(12) . . . . ?
C1_10 C2_10 C3_10 C4_10 2.1(12) . . . . ?
C7_10 C2_10 C3_10 C4_10 -177.9(8) . . . . ?
C2_10 C3_10 C4_10 C5_10 -3.9(14) . . . . ?
C3_10 C4_10 C5_10 C6_10 2.4(14) . . . . ?
C2_10 C1_10 C6_10 C5_10 -2.6(12) . . . . ?
N8_2 C1_10 C6_10 C5_10 -175.1(7) . . . . ?
C2_10 C1_10 C6_10 C9_10 175.9(8) . . . . ?
N8_2 C1_10 C6_10 C9_10 3.5(12) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.7(13) . . . . ?
C4_10 C5_10 C6_10 C9_10 -177.9(8) . . . . ?
C1_10 C2_10 C7_10 C8_10 135.5(10) . . . . ?
C3_10 C2_10 C7_10 C8_10 -44.4(13) . . . . ?
C1_10 C6_10 C9_10 C10_10 -102.6(10) . . . . ?
C5_10 C6_10 C9_10 C10_10 75.9(11) . . . . ?
C7_2 N11_2 C1_11 C6_11 -113.3(10) . . . . ?
C10_2 N11_2 C1_11 C6_11 80.8(10) . . . . ?
C7_2 N11_2 C1_11 C2_11 75.2(11) . . . . ?
C10_2 N11_2 C1_11 C2_11 -90.7(10) . . . . ?
C6_11 C1_11 C2_11 C3_11 7.9(16) . . . . ?
N11_2 C1_11 C2_11 C3_11 178.9(9) . . . . ?
C6_11 C1_11 C2_11 C7_11 -170.5(10) . . . . ?
N11_2 C1_11 C2_11 C7_11 0.5(14) . . . . ?
C1_11 C2_11 C3_11 C4_11 -5.7(19) . . . . ?
C7_11 C2_11 C3_11 C4_11 172.6(13) . . . . ?
C2_11 C3_11 C4_11 C5_11 2(2) . . . . ?
C3_11 C4_11 C5_11 C6_11 0(2) . . . . ?
C2_11 C1_11 C6_11 C9_11 175.2(10) . . . . ?
N11_2 C1_11 C6_11 C9_11 4.5(14) . . . . ?
C2_11 C1_11 C6_11 C5_11 -5.7(14) . . . . ?
N11_2 C1_11 C6_11 C5_11 -176.4(8) . . . . ?
C4_11 C5_11 C6_11 C1_11 1.5(14) . . . . ?
C4_11 C5_11 C6_11 C9_11 -179.3(11) . . . . ?
C1_11 C2_11 C7_11 C8_11 164.6(12) . . . . ?
C3_11 C2_11 C7_11 C8_11 -13.7(19) . . . . ?
C1_11 C6_11 C9_11 C10_11 -110.0(12) . . . . ?
C5_11 C6_11 C9_11 C10_11 71.0(14) . . . . ?
C12_2 N16_2 C1_12 C6_12 76.1(12) . . . . ?
C15_2 N16_2 C1_12 C6_12 -86.4(10) . . . . ?
C12_2 N16_2 C1_12 C2_12 -109.9(10) . . . . ?
C15_2 N16_2 C1_12 C2_12 87.6(10) . . . . ?
C6_12 C1_12 C2_12 C3_12 2.3(14) . . . . ?
N16_2 C1_12 C2_12 C3_12 -171.6(8) . . . . ?
C6_12 C1_12 C2_12 C1_13 -155(3) . . . . ?
N16_2 C1_12 C2_12 C1_13 31(3) . . . . ?
C6_12 C1_12 C2_12 C1_113 174.6(10) . . . . ?
N16_2 C1_12 C2_12 C1_113 0.8(14) . . . . ?
C1_12 C2_12 C3_12 C4_12 -1.6(15) . . . . ?
C1_13 C2_12 C3_12 C4_12 158(2) . . . . ?
C1_113 C2_12 C3_12 C4_12 -173.0(12) . . . . ?
C2_12 C3_12 C4_12 C5_12 -0.2(17) . . . . ?
C3_12 C4_12 C5_12 C6_12 1.5(15) . . . . ?
C2_12 C1_12 C6_12 C5_12 -1.2(14) . . . . ?
N16_2 C1_12 C6_12 C5_12 172.5(8) . . . . ?
C2_12 C1_12 C6_12 C7_12 -180.0(9) . . . . ?
N16_2 C1_12 C6_12 C7_12 -6.3(13) . . . . ?
C4_12 C5_12 C6_12 C1_12 -0.8(13) . . . . ?
C4_12 C5_12 C6_12 C7_12 178.1(9) . . . . ?
C1_12 C6_12 C7_12 C8_12 116.9(10) . . . . ?
C5_12 C6_12 C7_12 C8_12 -62.0(12) . . . . ?
C3_12 C2_12 C1_13 C2_13 87(4) . . . . ?
C1_12 C2_12 C1_13 C2_13 -115(4) . . . . ?
C3_12 C2_12 C1_113 C2_113 -16(2) . . . . ?
C1_12 C2_12 C1_113 C2_113 172.3(13) . . . . ?
C12_2 N13_2 C1_14 C6_14 95.2(11) . . . . ?
C14_2 N13_2 C1_14 C6_14 -81.6(10) . . . . ?
C12_2 N13_2 C1_14 C2_14 -94.8(10) . . . . ?
C14_2 N13_2 C1_14 C2_14 88.4(10) . . . . ?
C6_14 C1_14 C2_14 C3_14 -3.9(12) . . . . ?
N13_2 C1_14 C2_14 C3_14 -173.4(7) . . . . ?
C6_14 C1_14 C2_14 C7_14 172.7(8) . . . . ?
N13_2 C1_14 C2_14 C7_14 3.1(12) . . . . ?
C1_14 C2_14 C3_14 C4_14 3.3(12) . . . . ?
C7_14 C2_14 C3_14 C4_14 -173.1(8) . . . . ?
C2_14 C3_14 C4_14 C5_14 -0.6(13) . . . . ?
C3_14 C4_14 C5_14 C6_14 -1.9(14) . . . . ?
C4_14 C5_14 C6_14 C1_14 1.5(13) . . . . ?
C4_14 C5_14 C6_14 C1_19 -178(4) . . . . ?
C4_14 C5_14 C6_14 C1_119 176.7(17) . . . . ?
C2_14 C1_14 C6_14 C5_14 1.5(13) . . . . ?
N13_2 C1_14 C6_14 C5_14 170.9(8) . . . . ?
C2_14 C1_14 C6_14 C1_19 -179(3) . . . . ?
N13_2 C1_14 C6_14 C1_19 -10(3) . . . . ?
C2_14 C1_14 C6_14 C1_119 -173.5(18) . . . . ?
N13_2 C1_14 C6_14 C1_119 -4(2) . . . . ?
C3_14 C2_14 C7_14 C8_14 -4.6(13) . . . . ?
C1_14 C2_14 C7_14 C8_14 179.0(8) . . . . ?
C5_14 C6_14 C1_19 C2_19 -16(8) . . . . ?
C1_14 C6_14 C1_19 C2_19 165(5) . . . . ?
C5_14 C6_14 C1_119 C2_119 -67(3) . . . . ?
C1_14 C6_14 C1_119 C2_119 108(2) . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.0 . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?
C6_115 C1_115 C2_115 C3_115 0.0 . . . . ?
C1_115 C2_115 C3_115 C4_115 0.0 . . . . ?
C2_115 C3_115 C4_115 C5_115 0.0 . . . . ?
C3_115 C4_115 C5_115 C6_115 0.0 . . . . ?
C4_115 C5_115 C6_115 C1_115 0.0 . . . . ?
C2_115 C1_115 C6_115 C5_115 0.0 . . . . ?
C6_16 C1_16 C2_16 C3_16 0.6(15) . . . . ?
C1_16 C2_16 C3_16 C4_16 0.2(15) . . . . ?
C2_16 C3_16 C4_16 C5_16 -1.1(14) . . . . ?
C3_16 C4_16 C5_16 C6_16 1.2(14) . . . . ?
C4_16 C5_16 C6_16 C1_16 -0.5(14) . . . . ?
C2_16 C1_16 C6_16 C5_16 -0.4(15) . . . . ?
C6_17 C1_17 C2_17 C3_17 0.0 . . . . ?
C1_17 C2_17 C3_17 C4_17 0.0 . . . . ?
C2_17 C3_17 C4_17 C5_17 0.0 . . . . ?
C3_17 C4_17 C5_17 C6_17 0.0 . . . . ?
C4_17 C5_17 C6_17 C1_17 0.0 . . . . ?
C2_17 C1_17 C6_17 C5_17 0.0 . . . . ?
C6_117 C1_117 C2_117 C3_117 0.0 . . . . ?
C1_117 C2_117 C3_117 C4_117 0.0 . . . . ?
C2_117 C3_117 C4_117 C5_117 0.0 . . . . ?
C3_117 C4_117 C5_117 C6_117 0.0 . . . . ?
C4_117 C5_117 C6_117 C1_117 0.0 . . . . ?
C2_117 C1_117 C6_117 C5_117 0.0 . . . . ?



