# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_js74_4_
_database_code_depnum_ccdc_archive 'CCDC 2048361'
loop_
_audit_author_name
_audit_author_address
'Mark E Light'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2018-03-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
light@soton.ac.uk
jginerplanas@icmab.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 B10 N2'
_chemical_formula_sum            'C10 H24 B10 N2'
_chemical_formula_weight         280.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8644(2)
_cell_length_b                   20.6842(3)
_cell_length_c                   7.79360(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.795(2)
_cell_angle_gamma                90
_cell_volume                     1676.68(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0450
_cell_measurement_theta_min      2.0180
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4322
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         29.515
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   0.50    0.15   0.00   0.00   0.00    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Single-axis Bruker MD2M diffractometer'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305215000
_diffrn_orient_matrix_UB_12      0.0266073000
_diffrn_orient_matrix_UB_13      -0.0583620000
_diffrn_orient_matrix_UB_21      0.0581612000
_diffrn_orient_matrix_UB_22      0.0043432000
_diffrn_orient_matrix_UB_23      -0.0274784000
_diffrn_orient_matrix_UB_31      -0.0245642000
_diffrn_orient_matrix_UB_32      -0.0227400000
_diffrn_orient_matrix_UB_33      -0.0734349000
_diffrn_radiation_detector       'Dectris PILATUS 6M'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3937
_reflns_number_total             4322
_reflns_odcompleteness_completeness 87.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.04
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1621P)²+0.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2152
_refine_special_details          'Refined as a 2-component perfect twin.,Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8A)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.93280(12) 0.41145(7) 0.59268(19) 0.0201(3) Uani 1 1 d . . . . .
H1 H 1.0265 0.4073 0.5604 0.024 Uiso 1 1 calc R . . . .
B2 B 0.81513(13) 0.46929(6) 0.48420(19) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.8314 0.5031 0.3806 0.025 Uiso 1 1 calc R . . . .
B3 B 0.89758(13) 0.47776(6) 0.71644(19) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.9682 0.5177 0.7680 0.026 Uiso 1 1 calc R . . . .
B4 B 0.92044(13) 0.39838(7) 0.81302(19) 0.0217(3) Uani 1 1 d . . . . .
H4 H 1.0060 0.3859 0.9282 0.026 Uiso 1 1 calc R . . . .
B5 B 0.85227(13) 0.34256(6) 0.64118(18) 0.0191(3) Uani 1 1 d . . . . .
H5 H 0.8918 0.2926 0.6403 0.023 Uiso 1 1 calc R . . . .
B6 B 0.66098(13) 0.43621(6) 0.46498(19) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.5753 0.4475 0.3488 0.024 Uiso 1 1 calc R . . . .
B7 B 0.72881(13) 0.49275(6) 0.6362(2) 0.0214(3) Uani 1 1 d . . . . .
H7 H 0.6881 0.5426 0.6346 0.026 Uiso 1 1 calc R . . . .
B8 B 0.79432(14) 0.44892(7) 0.84004(19) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.7970 0.4698 0.9737 0.027 Uiso 1 1 calc R . . . .
B9 B 0.76544(13) 0.36509(7) 0.79139(18) 0.0200(3) Uani 1 1 d . . . . .
H9 H 0.7476 0.3300 0.8910 0.024 Uiso 1 1 calc R . . . .
B10 B 0.64786(13) 0.42355(6) 0.68418(19) 0.0204(3) Uani 1 1 d . . . . .
H10 H 0.5532 0.4271 0.7140 0.024 Uiso 1 1 calc R . . . .
C1 C 0.69050(11) 0.36160(5) 0.56668(16) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.78803(11) 0.38825(5) 0.45205(16) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.78068(13) 0.35733(6) 0.27239(17) 0.0239(3) Uani 1 1 d . . . . .
H3A H 0.8043 0.3116 0.2903 0.036 Uiso 1 1 calc GR . . . .
H3B H 0.8402 0.3794 0.2185 0.036 Uiso 1 1 calc GR . . . .
H3C H 0.6928 0.3611 0.1926 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.59908(12) 0.30667(6) 0.48259(18) 0.0213(3) Uani 1 1 d . . . . .
H4A H 0.6450 0.2650 0.5135 0.026 Uiso 1 1 calc R . . . .
H4B H 0.5740 0.3113 0.3506 0.026 Uiso 1 1 calc R . . . .
C5 C 0.47727(12) 0.30489(6) 0.54387(18) 0.0216(3) Uani 1 1 d . . . . .
H5A H 0.5008 0.3034 0.6764 0.026 Uiso 1 1 calc R . . . .
H5B H 0.4256 0.3444 0.5029 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3903(2) 0.07557(8) 0.4518(2) 0.0467(5) Uani 1 1 d . . . . .
H6A H 0.4827 0.0677 0.5031 0.070 Uiso 1 1 calc GR . . . .
H6B H 0.3598 0.0537 0.3356 0.070 Uiso 1 1 calc GR . . . .
H6C H 0.3441 0.0587 0.5331 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.36656(16) 0.14679(8) 0.42687(19) 0.0332(4) Uani 1 1 d . . . . .
C8 C 0.25917(16) 0.17939(9) 0.3188(2) 0.0392(4) Uani 1 1 d . . . . .
H8A H 0.1840 0.1604 0.2410 0.047 Uiso 1 1 calc R . . . .
C9 C 0.28417(13) 0.24472(8) 0.34783(19) 0.0312(3) Uani 1 1 d . . . . .
C10 C 0.20600(16) 0.30316(10) 0.2737(2) 0.0442(4) Uani 1 1 d . . . . .
H10A H 0.1907 0.3283 0.3722 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.1235 0.2897 0.1915 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.2525 0.3298 0.2090 0.066 Uiso 1 1 calc GR . . . .
N1 N 0.40283(10) 0.24804(5) 0.46895(15) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.45534(12) 0.18845(5) 0.51867(16) 0.0261(3) Uani 1 1 d . . . . .


_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 H1 1.1200 . ?
B1 B2 1.777(2) . ?
B1 B3 1.781(2) . ?
B1 B4 1.781(2) . ?
B1 B5 1.7691(19) . ?
B1 C2 1.7057(17) . ?
B2 H2 1.1200 . ?
B2 B3 1.781(2) . ?
B2 B6 1.7750(19) . ?
B2 B7 1.777(2) . ?
B2 C2 1.7079(18) . ?
B3 H3 1.1200 . ?
B3 B4 1.793(2) . ?
B3 B7 1.785(2) . ?
B3 B8 1.780(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.7613(19) . ?
B4 B8 1.784(2) . ?
B4 B9 1.782(2) . ?
B5 H5 1.1200 . ?
B5 B9 1.765(2) . ?
B5 C1 1.7295(18) . ?
B5 C2 1.7200(18) . ?
B6 H6 1.1200 . ?
B6 B7 1.7671(19) . ?
B6 B10 1.774(2) . ?
B6 C1 1.7222(18) . ?
B6 C2 1.7263(18) . ?
B7 H7 1.1200 . ?
B7 B8 1.789(2) . ?
B7 B10 1.7757(19) . ?
B8 H8 1.1200 . ?
B8 B9 1.783(2) . ?
B8 B10 1.779(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.782(2) . ?
B9 C1 1.7062(18) . ?
B10 H10 1.1200 . ?
B10 C1 1.7147(18) . ?
C1 C2 1.6649(16) . ?
C1 C4 1.5267(15) . ?
C2 C3 1.5203(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5317(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N1 1.4509(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.499(2) . ?
C7 C8 1.399(3) . ?
C7 N2 1.3364(17) . ?
C8 H8A 0.9500 . ?
C8 C9 1.384(2) . ?
C9 C10 1.494(2) . ?
C9 N1 1.3618(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 N2 1.3663(16) . ?

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
B2 B1 H1 121.4 . . ?
B2 B1 B3 60.09(8) . . ?
B2 B1 B4 108.46(10) . . ?
B3 B1 H1 122.2 . . ?
B3 B1 B4 60.46(8) . . ?
B4 B1 H1 122.1 . . ?
B5 B1 H1 121.6 . . ?
B5 B1 B2 108.17(9) . . ?
B5 B1 B3 107.92(10) . . ?
B5 B1 B4 59.48(8) . . ?
C2 B1 H1 124.3 . . ?
C2 B1 B2 58.70(7) . . ?
C2 B1 B3 105.20(9) . . ?
C2 B1 B4 105.33(9) . . ?
C2 B1 B5 59.30(7) . . ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 60.08(8) . . ?
B1 B2 B7 108.21(10) . . ?
B3 B2 H2 122.2 . . ?
B6 B2 B1 108.19(9) . . ?
B6 B2 H2 121.4 . . ?
B6 B2 B3 107.99(10) . . ?
B6 B2 B7 59.66(8) . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B3 60.22(8) . . ?
C2 B2 B1 58.58(7) . . ?
C2 B2 H2 124.3 . . ?
C2 B2 B3 105.10(9) . . ?
C2 B2 B6 59.39(7) . . ?
C2 B2 B7 105.30(9) . . ?
B1 B3 B2 59.84(8) . . ?
B1 B3 H3 122.0 . . ?
B1 B3 B4 59.79(8) . . ?
B1 B3 B7 107.68(9) . . ?
B2 B3 H3 121.9 . . ?
B2 B3 B4 107.73(9) . . ?
B2 B3 B7 59.79(8) . . ?
B4 B3 H3 121.8 . . ?
B7 B3 H3 121.7 . . ?
B7 B3 B4 108.05(9) . . ?
B8 B3 B1 107.62(9) . . ?
B8 B3 B2 107.85(10) . . ?
B8 B3 H3 121.8 . . ?
B8 B3 B4 59.90(8) . . ?
B8 B3 B7 60.24(8) . . ?
B1 B4 B3 59.76(8) . . ?
B1 B4 H4 122.1 . . ?
B1 B4 B8 107.42(10) . . ?
B1 B4 B9 107.45(9) . . ?
B3 B4 H4 122.0 . . ?
B5 B4 B1 59.91(8) . . ?
B5 B4 B3 107.71(9) . . ?
B5 B4 H4 121.8 . . ?
B5 B4 B8 107.78(9) . . ?
B5 B4 B9 59.76(8) . . ?
B8 B4 B3 59.67(8) . . ?
B8 B4 H4 121.9 . . ?
B9 B4 B3 107.55(9) . . ?
B9 B4 H4 122.0 . . ?
B9 B4 B8 60.02(8) . . ?
B1 B5 H5 121.8 . . ?
B4 B5 B1 60.61(8) . . ?
B4 B5 H5 122.1 . . ?
B4 B5 B9 60.69(8) . . ?
B9 B5 B1 108.73(9) . . ?
B9 B5 H5 121.8 . . ?
C1 B5 B1 105.20(9) . . ?
C1 B5 B4 105.62(9) . . ?
C1 B5 H5 124.2 . . ?
C1 B5 B9 58.44(7) . . ?
C2 B5 B1 58.51(7) . . ?
C2 B5 B4 105.60(9) . . ?
C2 B5 H5 124.3 . . ?
C2 B5 B9 105.13(9) . . ?
C2 B5 C1 57.71(7) . . ?
B2 B6 H6 122.1 . . ?
B7 B6 B2 60.24(8) . . ?
B7 B6 H6 122.7 . . ?
B7 B6 B10 60.19(8) . . ?
B10 B6 B2 108.18(10) . . ?
B10 B6 H6 122.0 . . ?
C1 B6 B2 105.13(9) . . ?
C1 B6 H6 124.1 . . ?
C1 B6 B7 105.31(9) . . ?
C1 B6 B10 58.71(7) . . ?
C1 B6 C2 57.74(7) . . ?
C2 B6 B2 58.37(7) . . ?
C2 B6 H6 124.4 . . ?
C2 B6 B7 104.97(9) . . ?
C2 B6 B10 105.04(9) . . ?
B2 B7 B3 59.99(8) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 107.60(9) . . ?
B3 B7 H7 121.8 . . ?
B3 B7 B8 59.73(8) . . ?
B6 B7 B2 60.10(8) . . ?
B6 B7 B3 108.16(10) . . ?
B6 B7 H7 121.6 . . ?
B6 B7 B8 107.90(9) . . ?
B6 B7 B10 60.11(8) . . ?
B8 B7 H7 122.0 . . ?
B10 B7 B2 108.01(9) . . ?
B10 B7 B3 107.89(9) . . ?
B10 B7 H7 121.7 . . ?
B10 B7 B8 59.89(8) . . ?
B3 B8 B4 60.44(8) . . ?
B3 B8 B7 60.04(8) . . ?
B3 B8 H8 121.5 . . ?
B3 B8 B9 108.09(10) . . ?
B4 B8 B7 108.32(10) . . ?
B4 B8 H8 121.4 . . ?
B7 B8 H8 121.9 . . ?
B9 B8 B4 59.93(8) . . ?
B9 B8 B7 107.67(9) . . ?
B9 B8 H8 121.9 . . ?
B10 B8 B3 107.98(10) . . ?
B10 B8 B4 108.21(9) . . ?
B10 B8 B7 59.69(8) . . ?
B10 B8 H8 121.8 . . ?
B10 B8 B9 60.02(8) . . ?
B4 B9 B8 60.05(8) . . ?
B4 B9 H9 122.2 . . ?
B4 B9 B10 108.19(9) . . ?
B5 B9 B4 59.55(8) . . ?
B5 B9 B8 107.63(10) . . ?
B5 B9 H9 121.4 . . ?
B5 B9 B10 108.44(9) . . ?
B8 B9 H9 122.5 . . ?
B10 B9 B8 59.88(7) . . ?
B10 B9 H9 121.4 . . ?
C1 B9 B4 105.74(9) . . ?
C1 B9 B5 59.74(7) . . ?
C1 B9 B8 105.18(9) . . ?
C1 B9 H9 123.9 . . ?
C1 B9 B10 58.84(8) . . ?
B6 B10 B7 59.70(8) . . ?
B6 B10 B8 107.99(10) . . ?
B6 B10 B9 107.78(9) . . ?
B6 B10 H10 121.6 . . ?
B7 B10 B8 60.42(8) . . ?
B7 B10 B9 108.31(10) . . ?
B7 B10 H10 122.1 . . ?
B8 B10 B9 60.10(8) . . ?
B8 B10 H10 122.1 . . ?
B9 B10 H10 121.6 . . ?
C1 B10 B6 59.12(7) . . ?
C1 B10 B7 105.26(9) . . ?
C1 B10 B8 104.99(9) . . ?
C1 B10 B9 58.38(7) . . ?
C1 B10 H10 124.5 . . ?
B6 C1 B5 113.24(9) . . ?
B9 C1 B5 61.82(8) . . ?
B9 C1 B6 113.86(9) . . ?
B9 C1 B10 62.78(8) . . ?
B10 C1 B5 113.33(9) . . ?
B10 C1 B6 62.16(8) . . ?
C2 C1 B5 60.85(7) . . ?
C2 C1 B6 61.26(7) . . ?
C2 C1 B9 110.35(9) . . ?
C2 C1 B10 110.56(9) . . ?
C4 C1 B5 116.53(10) . . ?
C4 C1 B6 117.25(10) . . ?
C4 C1 B9 122.04(9) . . ?
C4 C1 B10 122.87(10) . . ?
C4 C1 C2 116.87(9) . . ?
B1 C2 B2 62.72(8) . . ?
B1 C2 B5 62.18(8) . . ?
B1 C2 B6 113.91(9) . . ?
B2 C2 B5 113.80(9) . . ?
B2 C2 B6 62.24(8) . . ?
B5 C2 B6 113.52(9) . . ?
C1 C2 B1 111.10(9) . . ?
C1 C2 B2 110.84(9) . . ?
C1 C2 B5 61.43(7) . . ?
C1 C2 B6 61.01(7) . . ?
C3 C2 B1 120.23(10) . . ?
C3 C2 B2 120.59(10) . . ?
C3 C2 B5 117.29(10) . . ?
C3 C2 B6 117.74(10) . . ?
C3 C2 C1 118.87(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 108.9 . . ?
C1 C4 H4B 108.9 . . ?
C1 C4 C5 113.42(10) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C5 C4 108.98(10) . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C8 C7 C6 129.37(15) . . ?
N2 C7 C6 119.59(16) . . ?
N2 C7 C8 111.03(14) . . ?
C7 C8 H8A 126.8 . . ?
C9 C8 C7 106.38(12) . . ?
C9 C8 H8A 126.8 . . ?
C8 C9 C10 131.61(14) . . ?
N1 C9 C8 105.32(14) . . ?
N1 C9 C10 123.06(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 N1 C5 128.74(12) . . ?
C9 N1 N2 112.65(12) . . ?
N2 N1 C5 118.59(10) . . ?
C7 N2 N1 104.61(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.854
_oxdiff_exptl_absorpt_empirical_full_min 0.290
####################################################################### 
# 
# 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_js224_2_a
_database_code_depnum_ccdc_archive 'CCDC 2050921'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos,IACT,CSIC
Spain
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2018-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 Cu I N2'
_chemical_formula_sum            'C13 H16 Cu I N2'
_chemical_formula_weight         390.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3331 1.3502 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3708 1.9176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.2749(3)
_cell_length_b                   19.9244(15)
_cell_length_c                   16.0826(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.106(2)
_cell_angle_gamma                90
_cell_volume                     1359.31(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    4.101
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1472 before and 0.1186 after correction. The Ratio of minimum to maximum transmission is 0.5563. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.718
_diffrn_reflns_theta_max         25.718
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  alba
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_detector       'Dectris PILATUS 6M'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7293
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2210
_reflns_number_total             2381
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.82203(6) 0.32842(2) 0.41709(2) 0.02378(19) Uani 1 1 d . . . . .
Cu1 Cu 0.36022(13) 0.34960(3) 0.50034(3) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.4376(9) 0.37672(19) 0.6190(2) 0.0197(8) Uani 1 1 d . . . . .
N2 N 0.3205(9) 0.3431(2) 0.6820(2) 0.0201(8) Uani 1 1 d . . . . .
C1 C 0.6042(10) 0.4277(2) 0.6557(3) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.7617(11) 0.4774(2) 0.6049(3) 0.0251(10) Uani 1 1 d . . . . .
H2A H 0.793683 0.457331 0.550963 0.038 Uiso 1 1 calc GR . . . .
H2B H 0.966042 0.490195 0.635225 0.038 Uiso 1 1 calc GR . . . .
H2C H 0.628484 0.517402 0.595176 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.5945(11) 0.4260(2) 0.7422(3) 0.0226(9) Uani 1 1 d . . . . .
H3 H 0.694385 0.456367 0.782615 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4102(10) 0.3710(2) 0.7574(3) 0.0203(9) Uani 1 1 d . . . . .
C5 C 0.3164(12) 0.3443(3) 0.8370(3) 0.0269(10) Uani 1 1 d . . . . .
H5A H 0.085915 0.343052 0.833368 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.400825 0.373364 0.883623 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.400603 0.298813 0.846582 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.1371(10) 0.2820(2) 0.6640(3) 0.0218(9) Uani 1 1 d . . . . .
H6A H -0.008297 0.288377 0.611748 0.026 Uiso 1 1 calc R . . . .
H6B H 0.007985 0.273742 0.710015 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3445(10) 0.2205(2) 0.6543(3) 0.0245(10) Uani 1 1 d . . . . .
H7A H 0.478186 0.229110 0.609390 0.029 Uiso 1 1 calc R . . . .
H7B H 0.485189 0.213090 0.707168 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1496(11) 0.1582(2) 0.6332(3) 0.0220(10) Uani 1 1 d . . . . .
C9 C 0.0584(11) 0.1188(2) 0.6966(3) 0.0244(10) Uani 1 1 d . . . . .
H9 H 0.123863 0.130222 0.753425 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1287(11) 0.0624(3) 0.6776(3) 0.0291(11) Uani 1 1 d . . . . .
H10 H -0.196868 0.036080 0.721241 0.035 Uiso 1 1 calc R . . . .
C11 C -0.2143(12) 0.0450(2) 0.5949(3) 0.0308(11) Uani 1 1 d . . . . .
H11 H -0.337102 0.005856 0.581605 0.037 Uiso 1 1 calc R . . . .
C12 C -0.1229(12) 0.0840(3) 0.5316(3) 0.0321(11) Uani 1 1 d . . . . .
H12 H -0.182445 0.071648 0.474804 0.039 Uiso 1 1 calc R . . . .
C13 C 0.0546(12) 0.1409(2) 0.5504(3) 0.0269(10) Uani 1 1 d . . . . .
H13 H 0.112234 0.168375 0.506456 0.032 Uiso 1 1 calc R . . . .


_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
I1 Cu1 2.5499(6) 1_655 ?
I1 Cu1 2.5538(6) . ?
Cu1 N1 1.971(4) . ?
N1 N2 1.361(5) . ?
N1 C1 1.335(6) . ?
N2 C4 1.348(6) . ?
N2 C6 1.457(6) . ?
C1 C2 1.496(6) . ?
C1 C3 1.398(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 C5 1.487(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.531(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(7) . ?
C8 C9 1.381(7) . ?
C8 C13 1.387(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(7) . ?
C13 H13 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
Cu1 I1 Cu1 113.77(2) 1_655 . ?
I1 Cu1 I1 113.78(2) 1_455 . ?
N1 Cu1 I1 120.31(11) . . ?
N1 Cu1 I1 125.88(11) . 1_455 ?
N2 N1 Cu1 123.5(3) . . ?
C1 N1 Cu1 130.7(3) . . ?
C1 N1 N2 105.8(4) . . ?
N1 N2 C6 120.2(4) . . ?
C4 N2 N1 112.1(4) . . ?
C4 N2 C6 127.6(4) . . ?
N1 C1 C2 121.0(4) . . ?
N1 C1 C3 109.9(4) . . ?
C3 C1 C2 129.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 126.8 . . ?
C4 C3 C1 106.4(4) . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C3 105.8(4) . . ?
N2 C4 C5 123.4(4) . . ?
C3 C4 C5 130.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
N2 C6 C7 112.6(3) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.7(4) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 C13 119.5(5) . . ?
C13 C8 C7 120.6(4) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_js174
_database_code_depnum_ccdc_archive 'CCDC 2050923'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos,IACT,CSIC
Spain
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 B20 Cu2 I2 N4'
_chemical_formula_sum            'C20 H48 B20 Cu2 I2 N4'
_chemical_formula_weight         941.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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 0.0016 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3708 1.9176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0222(8)
_cell_length_b                   12.9633(8)
_cell_length_c                   14.3391(9)
_cell_angle_alpha                72.561(2)
_cell_angle_beta                 78.697(2)
_cell_angle_gamma                64.922(2)
_cell_volume                     1924.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.170
_cell_measurement_theta_min      2.558
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  0.0285
_exptl_absorpt_correction_T_min  0.0068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1628 before and 0.1007 after correction. The Ratio of minimum to maximum transmission is 0.2386. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46530
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.728
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'MD2M diffractometer'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7293
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6403
_reflns_number_total             6686
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.361
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0154(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+2.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C44(H44A,H44B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C49(H49)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C43(H43A,H43B,
 H43C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), B33(H33), B34(H34), B35(H35), B36(H36), B37(H37), B38(H38), B39(H39),
  B40(H40), B41(H41), B42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.2345(5) -0.0054(5) 0.6247(5) 0.0420(12) Uani 1 1 d . . . . .
H3 H 0.212292 0.079361 0.567196 0.050 Uiso 1 1 calc R . . . .
B4 B 0.1230(6) -0.0316(7) 0.7189(6) 0.0599(19) Uani 1 1 d . . . . .
H4 H 0.026453 0.035288 0.723706 0.072 Uiso 1 1 calc R . . . .
B5 B 0.1992(8) -0.1200(6) 0.8248(6) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.153341 -0.111029 0.899482 0.081 Uiso 1 1 calc R . . . .
B6 B 0.3603(7) -0.1519(5) 0.7989(4) 0.0508(16) Uani 1 1 d . . . . .
H6 H 0.420294 -0.163724 0.855144 0.061 Uiso 1 1 calc R . . . .
B7 B 0.3391(5) -0.1423(5) 0.5997(4) 0.0413(12) Uani 1 1 d . . . . .
H7 H 0.385689 -0.148267 0.524687 0.050 Uiso 1 1 calc R . . . .
B8 B 0.1790(7) -0.1120(7) 0.6260(7) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.119887 -0.099187 0.568681 0.078 Uiso 1 1 calc R . . . .
B9 B 0.1559(9) -0.1832(7) 0.7510(7) 0.079(3) Uani 1 1 d . . . . .
H9 H 0.080705 -0.217160 0.776166 0.095 Uiso 1 1 calc R . . . .
B10 B 0.3008(10) -0.2580(6) 0.8002(5) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.320850 -0.341891 0.858694 0.093 Uiso 1 1 calc R . . . .
B11 B 0.4161(7) -0.2324(5) 0.7067(4) 0.0505(16) Uani 1 1 d . . . . .
H11 H 0.513509 -0.297711 0.702731 0.061 Uiso 1 1 calc R . . . .
B12 B 0.2921(8) -0.2542(6) 0.6785(6) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.307840 -0.335416 0.656375 0.078 Uiso 1 1 calc R . . . .
B33 B 0.2698(5) 0.7850(5) 0.2650(4) 0.0356(11) Uani 1 1 d . . . . .
H33 H 0.190691 0.781639 0.320398 0.043 Uiso 1 1 calc R . . . .
B34 B 0.2576(5) 0.8135(5) 0.1383(4) 0.0363(11) Uani 1 1 d . . . . .
H34 H 0.169780 0.830372 0.109518 0.044 Uiso 1 1 calc R . . . .
B35 B 0.4042(5) 0.7328(5) 0.0849(4) 0.0359(11) Uani 1 1 d . . . . .
H35 H 0.412918 0.695894 0.021280 0.043 Uiso 1 1 calc R . . . .
B36 B 0.5072(5) 0.6567(5) 0.1793(4) 0.0352(10) Uani 1 1 d . . . . .
H36 H 0.583845 0.569022 0.178809 0.042 Uiso 1 1 calc R . . . .
B37 B 0.3770(6) 0.8395(5) 0.2795(4) 0.0406(12) Uani 1 1 d . . . . .
H37 H 0.368469 0.873567 0.344853 0.049 Uiso 1 1 calc R . . . .
B38 B 0.2733(5) 0.9177(5) 0.1854(4) 0.0381(11) Uani 1 1 d . . . . .
H38 H 0.195899 1.004421 0.187926 0.046 Uiso 1 1 calc R . . . .
B39 B 0.3567(5) 0.8860(5) 0.0728(4) 0.0351(10) Uani 1 1 d . . . . .
H39 H 0.334569 0.951620 0.000573 0.042 Uiso 1 1 calc R . . . .
B40 B 0.5111(5) 0.7882(5) 0.0982(4) 0.0380(11) Uani 1 1 d . . . . .
H40 H 0.590603 0.789276 0.042641 0.046 Uiso 1 1 calc R . . . .
B41 B 0.5236(5) 0.7600(5) 0.2257(4) 0.0395(12) Uani 1 1 d . . . . .
H41 H 0.611575 0.741624 0.255088 0.047 Uiso 1 1 calc R . . . .
B42 B 0.4300(5) 0.9028(5) 0.1604(4) 0.0381(11) Uani 1 1 d . . . . .
H42 H 0.455910 0.979912 0.146169 0.046 Uiso 1 1 calc R . . . .
C1 C 0.2494(4) -0.0194(4) 0.7446(3) 0.0370(10) Uani 1 1 d . . . . .
C2 C 0.3743(4) -0.0845(4) 0.6763(3) 0.0333(9) Uani 1 1 d . . . . .
C13 C 0.4713(4) -0.0334(4) 0.6441(4) 0.0391(10) Uani 1 1 d . . . . .
H13A H 0.435167 0.046987 0.603980 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.539215 -0.081468 0.605532 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.502454 -0.032422 0.701971 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.2393(4) 0.0894(4) 0.7727(3) 0.0340(9) Uani 1 1 d . . . . .
H14A H 0.281038 0.064580 0.833507 0.041 Uiso 1 1 calc R . . . .
H14B H 0.281961 0.132267 0.720004 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1055(4) 0.1714(4) 0.7889(4) 0.0377(10) Uani 1 1 d . . . . .
H15A H 0.064649 0.199435 0.727310 0.045 Uiso 1 1 calc R . . . .
H15B H 0.061749 0.127870 0.839672 0.045 Uiso 1 1 calc R . . . .
C17 C 0.0873(4) 0.2818(4) 0.9131(3) 0.0363(10) Uani 1 1 d . . . . .
C18 C 0.0693(6) 0.1923(6) 1.0006(4) 0.0549(14) Uani 1 1 d . . . . .
H18A H 0.074691 0.211869 1.060037 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.133297 0.114888 0.997414 0.082 Uiso 1 1 calc GR . . . .
H18C H -0.011956 0.191068 1.002055 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.0954(4) 0.3875(4) 0.9045(4) 0.0413(11) Uani 1 1 d . . . . .
H19 H 0.090788 0.420727 0.956557 0.050 Uiso 1 1 calc R . . . .
C20 C 0.1115(4) 0.4362(4) 0.8044(4) 0.0371(10) Uani 1 1 d . . . . .
C21 C 0.1298(6) 0.5472(5) 0.7540(5) 0.0559(14) Uani 1 1 d . . . . .
H21A H 0.161568 0.546069 0.685721 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.188995 0.554057 0.787580 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.050982 0.614299 0.755429 0.084 Uiso 1 1 calc GR . . . .
C31 C 0.3533(4) 0.6787(4) 0.2015(3) 0.0307(9) Uani 1 1 d . . . . .
C32 C 0.4225(4) 0.6953(4) 0.2841(3) 0.0347(9) Uani 1 1 d . . . . .
C43 C 0.4493(5) 0.6015(5) 0.3796(4) 0.0437(11) Uani 1 1 d . . . . .
H43A H 0.502924 0.525304 0.365629 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.371842 0.597728 0.414388 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.490440 0.621013 0.420474 0.065 Uiso 1 1 calc GR . . . .
C44 C 0.3300(4) 0.5659(4) 0.2263(4) 0.0365(10) Uani 1 1 d . . . . .
H44A H 0.336849 0.529641 0.297431 0.044 Uiso 1 1 calc R . . . .
H44B H 0.395129 0.510168 0.190812 0.044 Uiso 1 1 calc R . . . .
C45 C 0.2036(4) 0.5840(4) 0.2005(3) 0.0319(9) Uani 1 1 d . . . . .
H45A H 0.138467 0.620162 0.248642 0.038 Uiso 1 1 calc R . . . .
H45B H 0.186238 0.637945 0.134702 0.038 Uiso 1 1 calc R . . . .
C47 C 0.2404(4) 0.4187(4) 0.1263(3) 0.0371(10) Uani 1 1 d . . . . .
C48 C 0.2751(5) 0.4787(5) 0.0252(4) 0.0462(12) Uani 1 1 d . . . . .
H48A H 0.204671 0.550770 0.000907 0.069 Uiso 1 1 calc GR . . . .
H48B H 0.298644 0.426259 -0.018619 0.069 Uiso 1 1 calc GR . . . .
H48C H 0.344664 0.498475 0.027090 0.069 Uiso 1 1 calc GR . . . .
C49 C 0.2374(5) 0.3090(4) 0.1633(4) 0.0391(10) Uani 1 1 d . . . . .
H49 H 0.257933 0.250650 0.128445 0.047 Uiso 1 1 calc R . . . .
C50 C 0.1982(4) 0.3006(4) 0.2625(3) 0.0342(9) Uani 1 1 d . . . . .
C51 C 0.1793(5) 0.1989(4) 0.3370(4) 0.0393(10) Uani 1 1 d . . . . .
H51A H 0.211628 0.187648 0.398534 0.059 Uiso 1 1 calc GR . . . .
H51B H 0.222824 0.127667 0.312614 0.059 Uiso 1 1 calc GR . . . .
H51C H 0.091111 0.214785 0.348531 0.059 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.12089(5) 0.38898(6) 0.60805(4) 0.04242(19) Uani 1 1 d . . . . .
Cu2 Cu 0.13000(5) 0.43359(5) 0.41866(4) 0.03465(18) Uani 1 1 d . . . . .
I1 I 0.04866(2) 0.63921(2) 0.46985(2) 0.03398(15) Uani 1 1 d . . . . .
I2 I 0.33191(2) 0.31088(3) 0.51383(2) 0.03480(15) Uani 1 1 d . . . . .
N16 N 0.0976(3) 0.2720(3) 0.8199(3) 0.0310(8) Uani 1 1 d . . . . .
N22 N 0.1132(3) 0.3645(3) 0.7522(3) 0.0325(8) Uani 1 1 d . . . . .
N46 N 0.2025(3) 0.4720(3) 0.2014(3) 0.0304(7) Uani 1 1 d . . . . .
N52 N 0.1766(3) 0.4001(3) 0.2866(3) 0.0304(7) Uani 1 1 d . . . . .


_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
B3 H3 1.1200 . ?
B3 B4 1.771(8) . ?
B3 B7 1.781(8) . ?
B3 B8 1.766(8) . ?
B3 C1 1.711(8) . ?
B3 C2 1.731(7) . ?
B4 H4 1.1200 . ?
B4 B5 1.752(13) . ?
B4 B8 1.789(9) . ?
B4 B9 1.761(10) . ?
B4 C1 1.711(8) . ?
B5 H5 1.1200 . ?
B5 B6 1.787(11) . ?
B5 B9 1.778(11) . ?
B5 B10 1.782(9) . ?
B5 C1 1.697(7) . ?
B6 H6 1.1200 . ?
B6 B10 1.794(10) . ?
B6 B11 1.781(8) . ?
B6 C1 1.731(8) . ?
B6 C2 1.723(7) . ?
B7 H7 1.1200 . ?
B7 B8 1.779(8) . ?
B7 B11 1.773(9) . ?
B7 B12 1.777(8) . ?
B7 C2 1.701(7) . ?
B8 H8 1.1200 . ?
B8 B9 1.780(13) . ?
B8 B12 1.805(12) . ?
B9 H9 1.1200 . ?
B9 B10 1.765(16) . ?
B9 B12 1.799(9) . ?
B10 H10 1.1200 . ?
B10 B11 1.795(9) . ?
B10 B12 1.752(11) . ?
B11 H11 1.1200 . ?
B11 B12 1.767(12) . ?
B11 C2 1.700(7) . ?
B12 H12 1.1200 . ?
B33 H33 1.1200 . ?
B33 B34 1.766(7) . ?
B33 B37 1.781(7) . ?
B33 B38 1.769(7) . ?
B33 C31 1.720(6) . ?
B33 C32 1.730(7) . ?
B34 H34 1.1200 . ?
B34 B35 1.782(7) . ?
B34 B38 1.769(7) . ?
B34 B39 1.779(7) . ?
B34 C31 1.719(7) . ?
B35 H35 1.1200 . ?
B35 B36 1.777(8) . ?
B35 B39 1.781(7) . ?
B35 B40 1.779(7) . ?
B35 C31 1.709(6) . ?
B36 H36 1.1200 . ?
B36 B40 1.767(7) . ?
B36 B41 1.757(7) . ?
B36 C31 1.727(6) . ?
B36 C32 1.722(7) . ?
B37 H37 1.1200 . ?
B37 B38 1.781(8) . ?
B37 B41 1.780(8) . ?
B37 B42 1.781(7) . ?
B37 C32 1.695(7) . ?
B38 H38 1.1200 . ?
B38 B39 1.788(7) . ?
B38 B42 1.785(8) . ?
B39 H39 1.1200 . ?
B39 B40 1.783(8) . ?
B39 B42 1.778(7) . ?
B40 H40 1.1200 . ?
B40 B41 1.777(8) . ?
B40 B42 1.782(8) . ?
B41 H41 1.1200 . ?
B41 B42 1.782(8) . ?
B41 C32 1.712(6) . ?
B42 H42 1.1200 . ?
C1 C2 1.665(6) . ?
C1 C14 1.532(6) . ?
C2 C13 1.507(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N16 1.460(5) . ?
C17 C18 1.483(7) . ?
C17 C19 1.382(7) . ?
C17 N16 1.358(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C20 C21 1.491(7) . ?
C20 N22 1.348(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.682(6) . ?
C31 C44 1.529(6) . ?
C32 C43 1.516(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.539(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 N46 1.455(5) . ?
C47 C48 1.498(7) . ?
C47 C49 1.374(7) . ?
C47 N46 1.353(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.395(7) . ?
C50 C51 1.499(6) . ?
C50 N52 1.341(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Cu1 Cu2 2.9289(9) 2_566 ?
Cu1 Cu2 2.5917(8) . ?
Cu1 I1 3.1044(8) . ?
Cu1 I1 2.7027(7) 2_566 ?
Cu1 I2 2.5662(6) . ?
Cu1 N22 1.984(4) . ?
Cu2 I1 2.6985(6) . ?
Cu2 I1 2.7437(6) 2_566 ?
Cu2 I2 2.6474(6) . ?
Cu2 N52 1.990(4) . ?
N16 N22 1.356(5) . ?
N46 N52 1.368(5) . ?

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
B4 B3 H3 121.7 . . ?
B4 B3 B7 108.4(4) . . ?
B7 B3 H3 122.3 . . ?
B8 B3 H3 122.3 . . ?
B8 B3 B4 60.8(3) . . ?
B8 B3 B7 60.2(3) . . ?
C1 B3 H3 123.9 . . ?
C1 B3 B4 58.8(3) . . ?
C1 B3 B7 104.9(4) . . ?
C1 B3 B8 105.9(5) . . ?
C1 B3 C2 57.8(3) . . ?
C2 B3 H3 124.5 . . ?
C2 B3 B4 105.2(5) . . ?
C2 B3 B7 57.9(3) . . ?
C2 B3 B8 105.0(5) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B8 59.5(3) . . ?
B5 B4 B3 107.9(5) . . ?
B5 B4 H4 121.1 . . ?
B5 B4 B8 108.6(5) . . ?
B5 B4 B9 60.8(5) . . ?
B8 B4 H4 122.3 . . ?
B9 B4 B3 107.9(4) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B8 60.2(4) . . ?
C1 B4 B3 58.8(3) . . ?
C1 B4 H4 124.5 . . ?
C1 B4 B5 58.7(4) . . ?
C1 B4 B8 104.9(4) . . ?
C1 B4 B9 105.6(6) . . ?
B4 B5 H5 121.1 . . ?
B4 B5 B6 109.3(4) . . ?
B4 B5 B9 59.8(5) . . ?
B4 B5 B10 107.8(5) . . ?
B6 B5 H5 120.7 . . ?
B9 B5 H5 122.5 . . ?
B9 B5 B6 108.4(4) . . ?
B9 B5 B10 59.4(5) . . ?
B10 B5 H5 122.5 . . ?
B10 B5 B6 60.4(4) . . ?
C1 B5 B4 59.5(4) . . ?
C1 B5 H5 123.8 . . ?
C1 B5 B6 59.5(3) . . ?
C1 B5 B9 105.4(5) . . ?
C1 B5 B10 105.6(4) . . ?
B5 B6 H6 122.6 . . ?
B5 B6 B10 59.7(4) . . ?
B10 B6 H6 123.5 . . ?
B11 B6 B5 107.9(5) . . ?
B11 B6 H6 122.0 . . ?
B11 B6 B10 60.3(4) . . ?
C1 B6 B5 57.6(4) . . ?
C1 B6 H6 124.9 . . ?
C1 B6 B10 103.6(6) . . ?
C1 B6 B11 104.5(4) . . ?
C2 B6 B5 104.0(5) . . ?
C2 B6 H6 124.9 . . ?
C2 B6 B10 103.9(5) . . ?
C2 B6 B11 58.0(3) . . ?
C2 B6 C1 57.6(3) . . ?
B3 B7 H7 121.4 . . ?
B8 B7 B3 59.5(3) . . ?
B8 B7 H7 121.7 . . ?
B11 B7 B3 108.3(4) . . ?
B11 B7 H7 121.4 . . ?
B11 B7 B8 108.8(5) . . ?
B11 B7 B12 59.7(4) . . ?
B12 B7 B3 108.1(4) . . ?
B12 B7 H7 122.2 . . ?
B12 B7 B8 61.0(4) . . ?
C2 B7 B3 59.6(3) . . ?
C2 B7 H7 124.3 . . ?
C2 B7 B8 105.7(4) . . ?
C2 B7 B11 58.5(3) . . ?
C2 B7 B12 104.9(4) . . ?
B3 B8 B4 59.8(3) . . ?
B3 B8 B7 60.3(3) . . ?
B3 B8 H8 121.9 . . ?
B3 B8 B9 107.3(5) . . ?
B3 B8 B12 107.5(5) . . ?
B4 B8 H8 122.3 . . ?
B4 B8 B12 107.1(6) . . ?
B7 B8 B4 107.7(4) . . ?
B7 B8 H8 121.7 . . ?
B7 B8 B9 107.7(6) . . ?
B7 B8 B12 59.5(4) . . ?
B9 B8 B4 59.1(4) . . ?
B9 B8 H8 122.1 . . ?
B9 B8 B12 60.2(5) . . ?
B12 B8 H8 122.1 . . ?
B4 B9 B5 59.3(4) . . ?
B4 B9 B8 60.7(4) . . ?
B4 B9 H9 121.3 . . ?
B4 B9 B10 108.1(5) . . ?
B4 B9 B12 108.6(5) . . ?
B5 B9 B8 107.8(4) . . ?
B5 B9 H9 122.2 . . ?
B5 B9 B12 107.2(6) . . ?
B8 B9 H9 121.3 . . ?
B8 B9 B12 60.6(4) . . ?
B10 B9 B5 60.4(5) . . ?
B10 B9 B8 107.9(5) . . ?
B10 B9 H9 121.9 . . ?
B10 B9 B12 58.9(5) . . ?
B12 B9 H9 122.0 . . ?
B5 B10 B6 60.0(4) . . ?
B5 B10 H10 121.7 . . ?
B5 B10 B11 107.4(4) . . ?
B6 B10 H10 121.8 . . ?
B6 B10 B11 59.5(4) . . ?
B9 B10 B5 60.2(5) . . ?
B9 B10 B6 108.6(5) . . ?
B9 B10 H10 120.7 . . ?
B9 B10 B11 108.7(6) . . ?
B11 B10 H10 122.2 . . ?
B12 B10 B5 109.1(6) . . ?
B12 B10 B6 108.2(4) . . ?
B12 B10 B9 61.5(5) . . ?
B12 B10 H10 120.9 . . ?
B12 B10 B11 59.7(4) . . ?
B6 B11 B10 60.2(4) . . ?
B6 B11 H11 121.0 . . ?
B7 B11 B6 108.2(4) . . ?
B7 B11 B10 106.8(6) . . ?
B7 B11 H11 121.8 . . ?
B10 B11 H11 123.1 . . ?
B12 B11 B6 108.2(5) . . ?
B12 B11 B7 60.3(4) . . ?
B12 B11 B10 58.9(5) . . ?
B12 B11 H11 122.3 . . ?
C2 B11 B6 59.3(3) . . ?
C2 B11 B7 58.6(3) . . ?
C2 B11 B10 104.8(4) . . ?
C2 B11 H11 124.2 . . ?
C2 B11 B12 105.4(5) . . ?
B7 B12 B8 59.5(4) . . ?
B7 B12 B9 107.0(5) . . ?
B7 B12 H12 122.0 . . ?
B8 B12 H12 122.4 . . ?
B9 B12 B8 59.2(5) . . ?
B9 B12 H12 122.3 . . ?
B10 B12 B7 108.5(5) . . ?
B10 B12 B8 107.4(5) . . ?
B10 B12 B9 59.6(5) . . ?
B10 B12 B11 61.3(5) . . ?
B10 B12 H12 121.3 . . ?
B11 B12 B7 60.0(3) . . ?
B11 B12 B8 107.9(4) . . ?
B11 B12 B9 108.4(5) . . ?
B11 B12 H12 121.0 . . ?
B34 B33 H33 121.7 . . ?
B34 B33 B37 108.0(4) . . ?
B34 B33 B38 60.1(3) . . ?
B37 B33 H33 122.5 . . ?
B38 B33 H33 122.7 . . ?
B38 B33 B37 60.2(3) . . ?
C31 B33 H33 123.8 . . ?
C31 B33 B34 59.1(3) . . ?
C31 B33 B37 104.9(4) . . ?
C31 B33 B38 105.5(3) . . ?
C31 B33 C32 58.4(3) . . ?
C32 B33 H33 124.2 . . ?
C32 B33 B34 105.8(3) . . ?
C32 B33 B37 57.7(3) . . ?
C32 B33 B38 104.9(3) . . ?
B33 B34 H34 121.3 . . ?
B33 B34 B35 107.9(4) . . ?
B33 B34 B38 60.1(3) . . ?
B33 B34 B39 108.5(4) . . ?
B35 B34 H34 121.7 . . ?
B38 B34 H34 121.9 . . ?
B38 B34 B35 108.3(4) . . ?
B38 B34 B39 60.5(3) . . ?
B39 B34 H34 122.0 . . ?
B39 B34 B35 60.0(3) . . ?
C31 B34 B33 59.1(3) . . ?
C31 B34 H34 124.4 . . ?
C31 B34 B35 58.4(3) . . ?
C31 B34 B38 105.5(4) . . ?
C31 B34 B39 105.2(4) . . ?
B34 B35 H35 121.5 . . ?
B36 B35 B34 108.0(4) . . ?
B36 B35 H35 121.7 . . ?
B36 B35 B39 107.6(4) . . ?
B36 B35 B40 59.6(3) . . ?
B39 B35 B34 59.9(3) . . ?
B39 B35 H35 122.3 . . ?
B40 B35 B34 108.1(4) . . ?
B40 B35 H35 122.2 . . ?
B40 B35 B39 60.1(3) . . ?
C31 B35 B34 59.0(3) . . ?
C31 B35 H35 123.8 . . ?
C31 B35 B36 59.3(3) . . ?
C31 B35 B39 105.5(3) . . ?
C31 B35 B40 105.7(3) . . ?
B35 B36 H36 122.0 . . ?
B40 B36 B35 60.3(3) . . ?
B40 B36 H36 122.4 . . ?
B41 B36 B35 108.7(4) . . ?
B41 B36 H36 121.4 . . ?
B41 B36 B40 60.6(3) . . ?
C31 B36 B35 58.4(3) . . ?
C31 B36 H36 123.9 . . ?
C31 B36 B40 105.5(4) . . ?
C31 B36 B41 106.1(4) . . ?
C32 B36 B35 105.5(4) . . ?
C32 B36 H36 123.7 . . ?
C32 B36 B40 105.8(4) . . ?
C32 B36 B41 58.9(3) . . ?
C32 B36 C31 58.4(3) . . ?
B33 B37 H37 121.5 . . ?
B33 B37 B42 107.8(4) . . ?
B38 B37 B33 59.6(3) . . ?
B38 B37 H37 122.1 . . ?
B38 B37 B42 60.1(3) . . ?
B41 B37 B33 108.3(4) . . ?
B41 B37 H37 121.4 . . ?
B41 B37 B38 108.3(4) . . ?
B41 B37 B42 60.1(3) . . ?
B42 B37 H37 122.3 . . ?
C32 B37 B33 59.6(3) . . ?
C32 B37 H37 123.7 . . ?
C32 B37 B38 105.9(4) . . ?
C32 B37 B41 59.0(3) . . ?
C32 B37 B42 105.7(4) . . ?
B33 B38 B37 60.2(3) . . ?
B33 B38 H38 121.6 . . ?
B33 B38 B39 107.9(4) . . ?
B33 B38 B42 108.2(4) . . ?
B34 B38 B33 59.9(3) . . ?
B34 B38 B37 107.9(4) . . ?
B34 B38 H38 121.8 . . ?
B34 B38 B39 60.0(3) . . ?
B34 B38 B42 107.8(4) . . ?
B37 B38 H38 121.8 . . ?
B37 B38 B39 107.6(4) . . ?
B37 B38 B42 59.9(3) . . ?
B39 B38 H38 121.9 . . ?
B42 B38 H38 121.8 . . ?
B42 B38 B39 59.7(3) . . ?
B34 B39 B35 60.0(3) . . ?
B34 B39 B38 59.5(3) . . ?
B34 B39 H39 121.9 . . ?
B34 B39 B40 108.0(4) . . ?
B35 B39 B38 107.5(4) . . ?
B35 B39 H39 121.9 . . ?
B35 B39 B40 59.9(3) . . ?
B38 B39 H39 122.0 . . ?
B40 B39 B38 108.0(4) . . ?
B40 B39 H39 121.6 . . ?
B42 B39 B34 107.6(4) . . ?
B42 B39 B35 107.7(4) . . ?
B42 B39 B38 60.1(3) . . ?
B42 B39 H39 121.8 . . ?
B42 B39 B40 60.1(3) . . ?
B35 B40 B39 60.0(3) . . ?
B35 B40 H40 121.8 . . ?
B35 B40 B42 107.7(4) . . ?
B36 B40 B35 60.2(3) . . ?
B36 B40 B39 108.0(4) . . ?
B36 B40 H40 122.0 . . ?
B36 B40 B41 59.4(3) . . ?
B36 B40 B42 107.4(4) . . ?
B39 B40 H40 121.6 . . ?
B41 B40 B35 107.7(4) . . ?
B41 B40 B39 108.0(4) . . ?
B41 B40 H40 121.9 . . ?
B41 B40 B42 60.1(3) . . ?
B42 B40 B39 59.8(3) . . ?
B42 B40 H40 122.0 . . ?
B36 B41 B37 107.7(4) . . ?
B36 B41 B40 60.0(3) . . ?
B36 B41 H41 121.4 . . ?
B36 B41 B42 107.9(4) . . ?
B37 B41 H41 121.9 . . ?
B37 B41 B42 60.0(3) . . ?
B40 B41 B37 108.0(4) . . ?
B40 B41 H41 121.9 . . ?
B40 B41 B42 60.1(3) . . ?
B42 B41 H41 122.4 . . ?
C32 B41 B36 59.5(3) . . ?
C32 B41 B37 58.1(3) . . ?
C32 B41 B40 105.8(4) . . ?
C32 B41 H41 124.2 . . ?
C32 B41 B42 104.9(4) . . ?
B37 B42 B38 59.9(3) . . ?
B37 B42 B40 107.7(4) . . ?
B37 B42 B41 59.9(3) . . ?
B37 B42 H42 121.9 . . ?
B38 B42 H42 121.6 . . ?
B39 B42 B37 108.1(4) . . ?
B39 B42 B38 60.2(3) . . ?
B39 B42 B40 60.1(3) . . ?
B39 B42 B41 108.0(4) . . ?
B39 B42 H42 121.6 . . ?
B40 B42 B38 108.2(4) . . ?
B40 B42 B41 59.8(3) . . ?
B40 B42 H42 121.8 . . ?
B41 B42 B38 108.0(4) . . ?
B41 B42 H42 121.8 . . ?
B3 C1 B4 62.3(4) . . ?
B3 C1 B6 114.0(4) . . ?
B4 C1 B6 113.9(4) . . ?
B5 C1 B3 113.4(4) . . ?
B5 C1 B4 61.9(5) . . ?
B5 C1 B6 62.8(4) . . ?
C2 C1 B3 61.7(3) . . ?
C2 C1 B4 111.0(4) . . ?
C2 C1 B5 110.7(4) . . ?
C2 C1 B6 60.9(3) . . ?
C14 C1 B3 117.5(4) . . ?
C14 C1 B4 121.7(4) . . ?
C14 C1 B5 121.2(4) . . ?
C14 C1 B6 116.3(4) . . ?
C14 C1 C2 118.0(3) . . ?
B6 C2 B3 113.4(4) . . ?
B7 C2 B3 62.5(3) . . ?
B7 C2 B6 114.4(4) . . ?
B11 C2 B3 114.2(4) . . ?
B11 C2 B6 62.7(3) . . ?
B11 C2 B7 62.8(3) . . ?
C1 C2 B3 60.5(3) . . ?
C1 C2 B6 61.5(3) . . ?
C1 C2 B7 110.7(4) . . ?
C1 C2 B11 111.3(4) . . ?
C13 C2 B3 117.6(4) . . ?
C13 C2 B6 117.0(4) . . ?
C13 C2 B7 120.5(4) . . ?
C13 C2 B11 120.2(4) . . ?
C13 C2 C1 118.9(4) . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.3 . . ?
C1 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C1 111.7(4) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N16 C15 C14 111.0(4) . . ?
N16 C15 H15A 109.4 . . ?
N16 C15 H15B 109.4 . . ?
C19 C17 C18 131.3(5) . . ?
N16 C17 C18 123.2(5) . . ?
N16 C17 C19 105.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19 126.6 . . ?
C17 C19 C20 106.7(4) . . ?
C20 C19 H19 126.6 . . ?
C19 C20 C21 129.4(5) . . ?
N22 C20 C19 110.1(4) . . ?
N22 C20 C21 120.5(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B33 C31 B36 112.9(3) . . ?
B34 C31 B33 61.8(3) . . ?
B34 C31 B36 113.3(3) . . ?
B35 C31 B33 113.5(3) . . ?
B35 C31 B34 62.6(3) . . ?
B35 C31 B36 62.3(3) . . ?
C32 C31 B33 61.1(3) . . ?
C32 C31 B34 110.2(3) . . ?
C32 C31 B35 110.5(3) . . ?
C32 C31 B36 60.7(3) . . ?
C44 C31 B33 120.2(4) . . ?
C44 C31 B34 124.7(4) . . ?
C44 C31 B35 120.1(4) . . ?
C44 C31 B36 113.9(4) . . ?
C44 C31 C32 117.0(4) . . ?
B36 C32 B33 112.6(3) . . ?
B37 C32 B33 62.6(3) . . ?
B37 C32 B36 113.3(3) . . ?
B37 C32 B41 63.0(3) . . ?
B41 C32 B33 114.0(4) . . ?
B41 C32 B36 61.5(3) . . ?
C31 C32 B33 60.5(3) . . ?
C31 C32 B36 60.9(3) . . ?
C31 C32 B37 110.5(4) . . ?
C31 C32 B41 110.2(3) . . ?
C43 C32 B33 117.4(4) . . ?
C43 C32 B36 117.2(4) . . ?
C43 C32 B37 122.0(4) . . ?
C43 C32 B41 121.7(4) . . ?
C43 C32 C31 117.7(3) . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C44 H44A 108.7 . . ?
C31 C44 H44B 108.7 . . ?
C31 C44 C45 114.3(4) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
N46 C45 C44 110.1(4) . . ?
N46 C45 H45A 109.6 . . ?
N46 C45 H45B 109.6 . . ?
C49 C47 C48 131.3(4) . . ?
N46 C47 C48 122.0(4) . . ?
N46 C47 C49 106.7(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 127.0 . . ?
C47 C49 C50 106.0(4) . . ?
C50 C49 H49 127.0 . . ?
C49 C50 C51 127.9(4) . . ?
N52 C50 C49 110.7(4) . . ?
N52 C50 C51 121.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Cu2 Cu1 Cu2 81.92(2) . 2_566 ?
Cu2 Cu1 I1 55.680(18) . . ?
Cu2 Cu1 I1 62.384(19) . 2_566 ?
Cu2 Cu1 I1 54.003(17) 2_566 . ?
I1 Cu1 Cu2 57.089(17) 2_566 2_566 ?
I1 Cu1 I1 88.339(19) 2_566 . ?
I2 Cu1 Cu2 141.75(3) . 2_566 ?
I2 Cu1 Cu2 61.762(19) . . ?
I2 Cu1 I1 93.00(2) . . ?
I2 Cu1 I1 109.71(2) . 2_566 ?
N22 Cu1 Cu2 176.55(11) . . ?
N22 Cu1 Cu2 96.74(11) . 2_566 ?
N22 Cu1 I1 119.52(10) . 2_566 ?
N22 Cu1 I1 121.00(11) . . ?
N22 Cu1 I2 118.79(11) . . ?
Cu1 Cu2 Cu1 98.07(2) . 2_566 ?
Cu1 Cu2 I1 71.83(2) . . ?
Cu1 Cu2 I1 60.791(18) . 2_566 ?
Cu1 Cu2 I2 58.645(19) . . ?
I1 Cu2 Cu1 57.230(17) . 2_566 ?
I1 Cu2 Cu1 66.265(19) 2_566 2_566 ?
I1 Cu2 I1 96.383(18) . 2_566 ?
I2 Cu2 Cu1 153.99(2) . 2_566 ?
I2 Cu2 I1 101.161(19) . . ?
I2 Cu2 I1 106.11(2) . 2_566 ?
N52 Cu2 Cu1 100.27(11) . 2_566 ?
N52 Cu2 Cu1 157.28(11) . . ?
N52 Cu2 I1 129.93(11) . . ?
N52 Cu2 I1 115.49(10) . 2_566 ?
N52 Cu2 I2 105.24(11) . . ?
Cu1 I1 Cu1 91.661(19) 2_566 . ?
Cu1 I1 Cu2 56.823(17) 2_566 2_566 ?
Cu2 I1 Cu1 52.488(17) . . ?
Cu2 I1 Cu1 59.732(17) 2_566 . ?
Cu2 I1 Cu1 65.678(19) . 2_566 ?
Cu2 I1 Cu2 83.615(18) . 2_566 ?
Cu1 I2 Cu2 59.593(19) . . ?
C17 N16 C15 127.3(4) . . ?
N22 N16 C15 119.8(4) . . ?
N22 N16 C17 112.6(4) . . ?
C20 N22 Cu1 129.5(3) . . ?
C20 N22 N16 105.1(4) . . ?
N16 N22 Cu1 125.1(3) . . ?
C47 N46 C45 126.7(4) . . ?
C47 N46 N52 111.6(4) . . ?
N52 N46 C45 121.2(3) . . ?
C50 N52 Cu2 128.1(3) . . ?
C50 N52 N46 105.0(3) . . ?
N46 N52 Cu2 126.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_js338
_database_code_depnum_ccdc_archive 'CCDC 2050922'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos,IACT,CSIC
Spain
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9 H22 B10 Cu I N2)'
_chemical_formula_sum            'C18 H44 B20 Cu2 I2 N4'
_chemical_formula_weight         913.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.361(2)
_cell_length_b                   12.195(2)
_cell_length_c                   15.412(3)
_cell_angle_alpha                98.412(6)
_cell_angle_beta                 91.117(6)
_cell_angle_gamma                96.772(6)
_cell_volume                     1911.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.367
_cell_measurement_theta_min      2.431
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.5645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5914
_reflns_number_total             8766
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+2.3377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C14A(H14A,H14B), C13B(H13C,H13D), C14B(H14C,H14D)
2.b Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C18B(H18B)
2.c Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C20A(H20A,H20B,H20C), C6(H6B,H6C,H6D), C20B(H20D,H20E,
 H20F)
2.d Boron cage BH refined with riding coordinates:
 B3A(H3A), B4A(H4A), B5A(H5A), B6A(H6A), B7A(H7A), B8A(H8A), B9A(H9A),
 B10A(H10A), B11A(H11A), B12A(H12A), C2A(H2A), B3B(H3B), B4B(H4B), B5B(H5B),
 B6B(H6BA), B7B(H7B), B8B(H8B), B9B(H9B), B10B(H10B), B11B(H11B), B12B(H12B),
 C2B(H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B3A B 0.5454(4) 0.7146(4) 0.8987(3) 0.0481(10) Uani 1 1 d . . . . .
H3A H 0.521360 0.660846 0.949002 0.058 Uiso 1 1 calc R U . . .
B4A B 0.4369(4) 0.7209(4) 0.8111(3) 0.0517(11) Uani 1 1 d . . . . .
H4A H 0.340228 0.671710 0.804332 0.062 Uiso 1 1 calc R U . . .
B5A B 0.5314(4) 0.7427(4) 0.7181(3) 0.0497(11) Uani 1 1 d . . . . .
H5A H 0.496551 0.706634 0.650922 0.060 Uiso 1 1 calc R U . . .
B6A B 0.6969(4) 0.7536(4) 0.7491(3) 0.0482(10) Uani 1 1 d . . . . .
H6A H 0.770479 0.725049 0.703323 0.058 Uiso 1 1 calc R U . . .
B7A B 0.6411(5) 0.8468(4) 0.9232(3) 0.0619(13) Uani 1 1 d . . . . .
H7A H 0.678668 0.879557 0.990357 0.074 Uiso 1 1 calc R U . . .
B8A B 0.4749(5) 0.8385(4) 0.8928(4) 0.0643(14) Uani 1 1 d . . . . .
H8A H 0.403092 0.867053 0.939857 0.077 Uiso 1 1 calc R U . . .
B9A B 0.4640(5) 0.8562(4) 0.7808(4) 0.0601(13) Uani 1 1 d . . . . .
H9A H 0.384439 0.895754 0.754713 0.072 Uiso 1 1 calc R U . . .
B10A B 0.6239(5) 0.8756(4) 0.7422(3) 0.0531(11) Uani 1 1 d . . . . .
H10A H 0.647872 0.927697 0.690801 0.064 Uiso 1 1 calc R U . . .
B11A B 0.7332(5) 0.8700(4) 0.8307(3) 0.0555(12) Uani 1 1 d . . . . .
H11A H 0.830670 0.917826 0.837949 0.067 Uiso 1 1 calc R U . . .
B12A B 0.5917(5) 0.9345(4) 0.8503(3) 0.0555(12) Uani 1 1 d . . . . .
H12A H 0.596192 1.025405 0.869581 0.067 Uiso 1 1 calc R U . . .
C1A C 0.5794(3) 0.6662(3) 0.7931(2) 0.0376(8) Uani 1 1 d . . . . .
C2A C 0.6959(4) 0.7399(3) 0.8573(3) 0.0475(9) Uani 1 1 d . . . . .
H2A H 0.774547 0.699063 0.883087 0.057 Uiso 1 1 calc R U . . .
C13A C 0.5935(3) 0.5411(3) 0.7698(2) 0.0431(8) Uani 1 1 d . . . . .
H13A H 0.636982 0.528856 0.714655 0.052 Uiso 1 1 calc R U . . .
H13B H 0.647483 0.519095 0.814810 0.052 Uiso 1 1 calc R U . . .
C14A C 0.4646(3) 0.4692(3) 0.7619(2) 0.0459(9) Uani 1 1 d . . . . .
H14A H 0.427787 0.469904 0.819315 0.055 Uiso 1 1 calc R U . . .
H14B H 0.404937 0.498355 0.724415 0.055 Uiso 1 1 calc R U . . .
C16A C 0.4950(3) 0.2639(3) 0.7646(2) 0.0431(8) Uani 1 1 d . . . . .
C17A C 0.5013(5) 0.2708(4) 0.8619(3) 0.0715(13) Uani 1 1 d . . . . .
H17A H 0.586537 0.303579 0.884171 0.107 Uiso 1 1 calc R U . . .
H17B H 0.483800 0.197179 0.877306 0.107 Uiso 1 1 calc R U . . .
H17C H 0.437766 0.316152 0.886887 0.107 Uiso 1 1 calc R U . . .
C18A C 0.4968(4) 0.1764(3) 0.6994(3) 0.0519(10) Uani 1 1 d . . . . .
H18A H 0.503226 0.102741 0.706472 0.062 Uiso 1 1 calc R U . . .
C19A C 0.4872(4) 0.2164(3) 0.6211(3) 0.0480(9) Uani 1 1 d . . . . .
C20A C 0.4829(6) 0.1573(4) 0.5285(3) 0.0950(19) Uani 1 1 d . . . . .
H20A H 0.423466 0.188622 0.493358 0.142 Uiso 1 1 calc R U . . .
H20B H 0.454213 0.079294 0.527624 0.142 Uiso 1 1 calc R U . . .
H20C H 0.568114 0.165976 0.505236 0.142 Uiso 1 1 calc R U . . .
Cu1A Cu 0.48515(5) 0.43032(4) 0.55085(3) 0.05134(13) Uani 1 1 d . . . . .
I1A I 0.28172(3) 0.49852(3) 0.49372(2) 0.06026(10) Uani 1 1 d . . . . .
N15A N 0.4823(3) 0.3537(2) 0.72425(18) 0.0409(7) Uani 1 1 d . . . . .
N21A N 0.4787(3) 0.3256(2) 0.63566(18) 0.0444(7) Uani 1 1 d . . . . .
B3B B -0.0201(5) 0.2844(4) 0.6064(3) 0.0607(13) Uani 1 1 d . . . . .
H3B H -0.030132 0.334082 0.553020 0.073 Uiso 1 1 calc R U . . .
B4B B -0.1260(4) 0.2877(4) 0.6945(3) 0.0548(12) Uani 1 1 d . . . . .
H4B H -0.206973 0.338835 0.698203 0.066 Uiso 1 1 calc R U . . .
B5B B -0.0345(4) 0.2711(3) 0.7885(3) 0.0474(10) Uani 1 1 d . . . . .
H5B H -0.055380 0.312552 0.854152 0.057 Uiso 1 1 calc R U . . .
B6B B 0.1257(4) 0.2544(3) 0.7589(3) 0.0479(10) Uani 1 1 d . . . . .
H6BA H 0.209931 0.284753 0.804161 0.057 Uiso 1 1 calc R U . . .
B7B B 0.0325(6) 0.1498(4) 0.5883(3) 0.0713(16) Uani 1 1 d . . . . .
H7B H 0.055776 0.111325 0.522241 0.086 Uiso 1 1 calc R U . . .
B8B B -0.1281(6) 0.1644(4) 0.6188(4) 0.0757(17) Uani 1 1 d . . . . .
H8B H -0.211447 0.133945 0.572701 0.091 Uiso 1 1 calc R U . . .
B9B B -0.1386(5) 0.1566(4) 0.7322(4) 0.0658(15) Uani 1 1 d . . . . .
H9B H -0.228002 0.121841 0.760740 0.079 Uiso 1 1 calc R U . . .
B10B B 0.0175(5) 0.1363(4) 0.7712(3) 0.0584(12) Uani 1 1 d . . . . .
H10B H 0.029582 0.088279 0.825272 0.070 Uiso 1 1 calc R U . . .
B11B B 0.1218(5) 0.1315(4) 0.6823(4) 0.0641(14) Uani 1 1 d . . . . .
H11B H 0.203299 0.080982 0.677509 0.077 Uiso 1 1 calc R U . . .
B12B B -0.0399(5) 0.0709(4) 0.6655(4) 0.0654(14) Uani 1 1 d . . . . .
H12B H -0.065234 -0.020148 0.650260 0.079 Uiso 1 1 calc R U . . .
C1 C 0.0678(3) 0.7413(3) 0.7384(2) 0.0415(8) Uani 1 1 d . . . . .
C1B C 0.0340(3) 0.3400(3) 0.7104(2) 0.0360(7) Uani 1 1 d . . . . .
C2B C 0.1249(4) 0.2594(3) 0.6493(3) 0.0552(10) Uani 1 1 d . . . . .
H2B H 0.214644 0.295547 0.621850 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0703(5) 0.7349(4) 0.6408(3) 0.0721(13) Uani 1 1 d . . . . .
H6B H 0.128584 0.683063 0.617894 0.108 Uiso 1 1 calc R U . . .
H6C H 0.099475 0.807360 0.626184 0.108 Uiso 1 1 calc R U . . .
H6D H -0.015569 0.710063 0.615681 0.108 Uiso 1 1 calc R U . . .
C13B C 0.0844(3) 0.4641(3) 0.7297(2) 0.0395(8) Uani 1 1 d . . . . .
H13C H 0.138243 0.477992 0.783309 0.047 Uiso 1 1 calc R U . . .
H13D H 0.138667 0.483830 0.682392 0.047 Uiso 1 1 calc R U . . .
C14B C -0.0238(3) 0.5380(3) 0.7396(2) 0.0421(8) Uani 1 1 d . . . . .
H14C H -0.064813 0.538177 0.682540 0.051 Uiso 1 1 calc R U . . .
H14D H -0.089132 0.507982 0.776912 0.051 Uiso 1 1 calc R U . . .
C18B C 0.1011(4) 0.8281(3) 0.8038(3) 0.0463(9) Uani 1 1 d . . . . .
H18B H 0.133114 0.900711 0.797008 0.056 Uiso 1 1 calc R U . . .
C19B C 0.0788(3) 0.7883(3) 0.8822(2) 0.0423(8) Uani 1 1 d . . . . .
C20B C 0.0978(5) 0.8475(4) 0.9744(3) 0.0728(13) Uani 1 1 d . . . . .
H20D H 0.014646 0.855816 0.999223 0.109 Uiso 1 1 calc R U . . .
H20E H 0.145759 0.919915 0.974560 0.109 Uiso 1 1 calc R U . . .
H20F H 0.145343 0.804877 1.008609 0.109 Uiso 1 1 calc R U . . .
Cu1B Cu 0.00473(5) 0.57359(4) 0.95046(3) 0.04792(12) Uani 1 1 d . . . . .
I1B I -0.21628(2) 0.50427(2) 1.00435(2) 0.05302(9) Uani 1 1 d . . . . .
N15B N 0.0260(3) 0.6523(2) 0.77782(18) 0.0378(6) Uani 1 1 d . . . . .
N21B N 0.0331(3) 0.6802(2) 0.86674(18) 0.0382(6) Uani 1 1 d . . . . .


_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
B3A H3A 1.1000 . ?
B3A B4A 1.757(7) . ?
B3A B7A 1.776(6) . ?
B3A B8A 1.767(6) . ?
B3A C1A 1.708(5) . ?
B3A C2A 1.708(6) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.785(7) . ?
B4A B8A 1.766(7) . ?
B4A B9A 1.773(6) . ?
B4A C1A 1.701(5) . ?
B5A H5A 1.1000 . ?
B5A B6A 1.756(6) . ?
B5A B9A 1.789(7) . ?
B5A B10A 1.768(6) . ?
B5A C1A 1.690(5) . ?
B6A H6A 1.1000 . ?
B6A B10A 1.762(6) . ?
B6A B11A 1.754(6) . ?
B6A C1A 1.737(5) . ?
B6A C2A 1.701(6) . ?
B7A H7A 1.1000 . ?
B7A B8A 1.762(8) . ?
B7A B11A 1.769(7) . ?
B7A B12A 1.768(7) . ?
B7A C2A 1.692(6) . ?
B8A H8A 1.1000 . ?
B8A B9A 1.774(8) . ?
B8A B12A 1.785(7) . ?
B9A H9A 1.1000 . ?
B9A B10A 1.773(7) . ?
B9A B12A 1.777(7) . ?
B10A H10A 1.1000 . ?
B10A B11A 1.771(7) . ?
B10A B12A 1.770(7) . ?
B11A H11A 1.1000 . ?
B11A B12A 1.754(7) . ?
B11A C2A 1.699(6) . ?
B12A H12A 1.1000 . ?
C1A C2A 1.639(5) . ?
C1A C13A 1.540(5) . ?
C2A H2A 1.1000 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A C14A 1.501(5) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A N15A 1.476(4) . ?
C16A C17A 1.489(5) . ?
C16A C18A 1.357(5) . ?
C16A N15A 1.353(4) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.372(5) . ?
C19A C20A 1.499(6) . ?
C19A N21A 1.331(4) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
Cu1A Cu1A 2.4726(9) 2_666 ?
Cu1A I1A 2.6084(7) 2_666 ?
Cu1A I1A 2.5426(7) . ?
Cu1A N21A 1.954(3) . ?
N15A N21A 1.357(4) . ?
B3B H3B 1.1000 . ?
B3B B4B 1.762(7) . ?
B3B B7B 1.776(7) . ?
B3B B8B 1.772(7) . ?
B3B C1B 1.704(5) . ?
B3B C2B 1.708(7) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.766(7) . ?
B4B B8B 1.761(7) . ?
B4B B9B 1.771(7) . ?
B4B C1B 1.704(5) . ?
B5B H5B 1.1000 . ?
B5B B6B 1.757(6) . ?
B5B B9B 1.767(7) . ?
B5B B10B 1.775(6) . ?
B5B C1B 1.688(5) . ?
B6B H6BA 1.1000 . ?
B6B B10B 1.754(6) . ?
B6B B11B 1.763(6) . ?
B6B C1B 1.727(5) . ?
B6B C2B 1.699(6) . ?
B7B H7B 1.1000 . ?
B7B B8B 1.760(8) . ?
B7B B11B 1.760(8) . ?
B7B B12B 1.762(8) . ?
B7B C2B 1.698(6) . ?
B8B H8B 1.1000 . ?
B8B B9B 1.769(8) . ?
B8B B12B 1.765(8) . ?
B9B H9B 1.1000 . ?
B9B B10B 1.771(8) . ?
B9B B12B 1.781(7) . ?
B10B H10B 1.1000 . ?
B10B B11B 1.760(7) . ?
B10B B12B 1.763(7) . ?
B11B H11B 1.1000 . ?
B11B B12B 1.747(7) . ?
B11B C2B 1.707(6) . ?
B12B H12B 1.1000 . ?
C1 C6 1.495(5) . ?
C1 C18B 1.358(5) . ?
C1 N15B 1.351(4) . ?
C1B C2B 1.651(5) . ?
C1B C13B 1.525(4) . ?
C2B H2B 1.1000 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B C14B 1.516(5) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B N15B 1.462(4) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.379(5) . ?
C19B C20B 1.495(5) . ?
C19B N21B 1.333(4) . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
Cu1B Cu1B 2.5158(9) 2_567 ?
Cu1B I1B 2.6107(7) 2_567 ?
Cu1B I1B 2.5439(7) . ?
Cu1B N21B 1.963(3) . ?
N15B N21B 1.361(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B4A B3A H3A 122.2 . . ?
B4A B3A B7A 107.7(3) . . ?
B4A B3A B8A 60.1(3) . . ?
B7A B3A H3A 122.5 . . ?
B8A B3A H3A 123.1 . . ?
B8A B3A B7A 59.7(3) . . ?
C1A B3A H3A 124.1 . . ?
C1A B3A B4A 58.8(2) . . ?
C1A B3A B7A 104.7(3) . . ?
C1A B3A B8A 105.1(3) . . ?
C1A B3A C2A 57.3(2) . . ?
C2A B3A H3A 125.0 . . ?
C2A B3A B4A 104.4(3) . . ?
C2A B3A B7A 58.1(3) . . ?
C2A B3A B8A 103.9(3) . . ?
B3A B4A H4A 121.3 . . ?
B3A B4A B5A 107.5(3) . . ?
B3A B4A B8A 60.2(3) . . ?
B3A B4A B9A 108.5(3) . . ?
B5A B4A H4A 121.9 . . ?
B8A B4A H4A 122.0 . . ?
B8A B4A B5A 108.0(3) . . ?
B8A B4A B9A 60.2(3) . . ?
B9A B4A H4A 121.9 . . ?
B9A B4A B5A 60.4(3) . . ?
C1A B4A B3A 59.2(2) . . ?
C1A B4A H4A 124.6 . . ?
C1A B4A B5A 57.9(2) . . ?
C1A B4A B8A 105.4(3) . . ?
C1A B4A B9A 105.1(3) . . ?
B4A B5A H5A 121.7 . . ?
B4A B5A B9A 59.5(3) . . ?
B6A B5A B4A 108.8(3) . . ?
B6A B5A H5A 120.8 . . ?
B6A B5A B9A 107.9(3) . . ?
B6A B5A B10A 60.0(3) . . ?
B9A B5A H5A 122.9 . . ?
B10A B5A B4A 107.8(3) . . ?
B10A B5A H5A 122.1 . . ?
B10A B5A B9A 59.8(3) . . ?
C1A B5A B4A 58.6(2) . . ?
C1A B5A H5A 123.6 . . ?
C1A B5A B6A 60.5(2) . . ?
C1A B5A B9A 104.9(3) . . ?
C1A B5A B10A 106.4(3) . . ?
B5A B6A H6A 122.5 . . ?
B5A B6A B10A 60.3(3) . . ?
B10A B6A H6A 122.6 . . ?
B11A B6A B5A 108.4(3) . . ?
B11A B6A H6A 121.6 . . ?
B11A B6A B10A 60.5(3) . . ?
C1A B6A B5A 57.9(2) . . ?
C1A B6A H6A 124.8 . . ?
C1A B6A B10A 104.7(3) . . ?
C1A B6A B11A 105.0(3) . . ?
C2A B6A B5A 103.8(3) . . ?
C2A B6A H6A 124.8 . . ?
C2A B6A B10A 104.9(3) . . ?
C2A B6A B11A 58.9(2) . . ?
C2A B6A C1A 56.9(2) . . ?
B3A B7A H7A 121.1 . . ?
B8A B7A B3A 59.9(3) . . ?
B8A B7A H7A 122.1 . . ?
B8A B7A B11A 108.3(4) . . ?
B8A B7A B12A 60.7(3) . . ?
B11A B7A B3A 108.4(3) . . ?
B11A B7A H7A 121.5 . . ?
B12A B7A B3A 108.5(4) . . ?
B12A B7A H7A 122.3 . . ?
B12A B7A B11A 59.5(3) . . ?
C2A B7A B3A 59.0(2) . . ?
C2A B7A H7A 124.8 . . ?
C2A B7A B8A 104.8(3) . . ?
C2A B7A B11A 58.8(3) . . ?
C2A B7A B12A 104.5(3) . . ?
B3A B8A H8A 121.6 . . ?
B3A B8A B9A 108.0(3) . . ?
B3A B8A B12A 108.2(3) . . ?
B4A B8A B3A 59.6(3) . . ?
B4A B8A H8A 121.9 . . ?
B4A B8A B9A 60.1(3) . . ?
B4A B8A B12A 107.9(3) . . ?
B7A B8A B3A 60.4(3) . . ?
B7A B8A B4A 107.9(3) . . ?
B7A B8A H8A 121.8 . . ?
B7A B8A B9A 107.8(3) . . ?
B7A B8A B12A 59.8(3) . . ?
B9A B8A H8A 121.8 . . ?
B9A B8A B12A 59.9(3) . . ?
B12A B8A H8A 121.8 . . ?
B4A B9A B5A 60.2(3) . . ?
B4A B9A B8A 59.7(3) . . ?
B4A B9A H9A 121.6 . . ?
B4A B9A B10A 108.2(3) . . ?
B4A B9A B12A 107.9(3) . . ?
B5A B9A H9A 122.3 . . ?
B8A B9A B5A 107.5(3) . . ?
B8A B9A H9A 121.7 . . ?
B8A B9A B12A 60.3(3) . . ?
B10A B9A B5A 59.5(3) . . ?
B10A B9A B8A 108.2(3) . . ?
B10A B9A H9A 121.7 . . ?
B10A B9A B12A 59.8(3) . . ?
B12A B9A B5A 107.0(3) . . ?
B12A B9A H9A 122.0 . . ?
B5A B10A B9A 60.7(3) . . ?
B5A B10A H10A 121.7 . . ?
B5A B10A B11A 107.1(3) . . ?
B5A B10A B12A 108.3(3) . . ?
B6A B10A B5A 59.6(2) . . ?
B6A B10A B9A 108.3(3) . . ?
B6A B10A H10A 122.0 . . ?
B6A B10A B11A 59.5(3) . . ?
B6A B10A B12A 107.5(3) . . ?
B9A B10A H10A 121.3 . . ?
B11A B10A B9A 107.5(3) . . ?
B11A B10A H10A 122.6 . . ?
B12A B10A B9A 60.2(3) . . ?
B12A B10A H10A 121.8 . . ?
B12A B10A B11A 59.4(3) . . ?
B6A B11A B7A 108.3(3) . . ?
B6A B11A B10A 60.0(3) . . ?
B6A B11A H11A 121.1 . . ?
B6A B11A B12A 108.6(3) . . ?
B7A B11A B10A 108.2(3) . . ?
B7A B11A H11A 121.4 . . ?
B10A B11A H11A 122.3 . . ?
B12A B11A B7A 60.2(3) . . ?
B12A B11A B10A 60.3(3) . . ?
B12A B11A H11A 122.0 . . ?
C2A B11A B6A 59.0(2) . . ?
C2A B11A B7A 58.4(3) . . ?
C2A B11A B10A 104.6(3) . . ?
C2A B11A H11A 124.9 . . ?
C2A B11A B12A 104.8(3) . . ?
B7A B12A B8A 59.5(3) . . ?
B7A B12A B9A 107.4(3) . . ?
B7A B12A B10A 108.3(3) . . ?
B7A B12A H12A 121.9 . . ?
B8A B12A H12A 122.1 . . ?
B9A B12A B8A 59.7(3) . . ?
B9A B12A H12A 122.0 . . ?
B10A B12A B8A 107.9(3) . . ?
B10A B12A B9A 60.0(3) . . ?
B10A B12A H12A 121.5 . . ?
B11A B12A B7A 60.3(3) . . ?
B11A B12A B8A 107.9(3) . . ?
B11A B12A B9A 108.1(3) . . ?
B11A B12A B10A 60.3(3) . . ?
B11A B12A H12A 121.4 . . ?
B3A C1A B6A 113.5(3) . . ?
B4A C1A B3A 62.0(3) . . ?
B4A C1A B6A 113.7(3) . . ?
B5A C1A B3A 114.5(3) . . ?
B5A C1A B4A 63.5(3) . . ?
B5A C1A B6A 61.6(2) . . ?
C2A C1A B3A 61.3(2) . . ?
C2A C1A B4A 110.1(3) . . ?
C2A C1A B5A 109.7(3) . . ?
C2A C1A B6A 60.5(2) . . ?
C13A C1A B3A 117.7(3) . . ?
C13A C1A B4A 125.5(3) . . ?
C13A C1A B5A 122.4(3) . . ?
C13A C1A B6A 114.0(3) . . ?
C13A C1A C2A 115.2(3) . . ?
B3A C2A H2A 117.2 . . ?
B6A C2A B3A 115.3(3) . . ?
B6A C2A H2A 117.2 . . ?
B7A C2A B3A 63.0(3) . . ?
B7A C2A B6A 114.6(3) . . ?
B7A C2A B11A 62.9(3) . . ?
B7A C2A H2A 118.3 . . ?
B11A C2A B3A 115.1(3) . . ?
B11A C2A B6A 62.1(3) . . ?
B11A C2A H2A 118.3 . . ?
C1A C2A B3A 61.3(2) . . ?
C1A C2A B6A 62.6(2) . . ?
C1A C2A B7A 111.8(3) . . ?
C1A C2A B11A 112.1(3) . . ?
C1A C2A H2A 120.2 . . ?
C1A C13A H13A 109.1 . . ?
C1A C13A H13B 109.1 . . ?
H13A C13A H13B 107.9 . . ?
C14A C13A C1A 112.4(3) . . ?
C14A C13A H13A 109.1 . . ?
C14A C13A H13B 109.1 . . ?
C13A C14A H14A 109.7 . . ?
C13A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
N15A C14A C13A 109.6(3) . . ?
N15A C14A H14A 109.7 . . ?
N15A C14A H14B 109.7 . . ?
C18A C16A C17A 131.5(3) . . ?
N15A C16A C17A 122.5(3) . . ?
N15A C16A C18A 105.9(3) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 126.3 . . ?
C16A C18A C19A 107.4(3) . . ?
C19A C18A H18A 126.3 . . ?
C18A C19A C20A 130.6(4) . . ?
N21A C19A C18A 110.1(3) . . ?
N21A C19A C20A 119.3(3) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Cu1A Cu1A I1A 59.98(2) 2_666 2_666 ?
Cu1A Cu1A I1A 62.66(2) 2_666 . ?
I1A Cu1A I1A 122.64(2) . 2_666 ?
N21A Cu1A Cu1A 174.46(10) . 2_666 ?
N21A Cu1A I1A 122.31(10) . . ?
N21A Cu1A I1A 114.99(9) . 2_666 ?
Cu1A I1A Cu1A 57.36(2) . 2_666 ?
C16A N15A C14A 130.1(3) . . ?
C16A N15A N21A 111.1(3) . . ?
N21A N15A C14A 118.7(3) . . ?
C19A N21A Cu1A 128.4(3) . . ?
C19A N21A N15A 105.5(3) . . ?
N15A N21A Cu1A 125.6(2) . . ?
B4B B3B H3B 122.1 . . ?
B4B B3B B7B 107.7(4) . . ?
B4B B3B B8B 59.8(3) . . ?
B7B B3B H3B 122.3 . . ?
B8B B3B H3B 123.5 . . ?
B8B B3B B7B 59.5(3) . . ?
C1B B3B H3B 124.0 . . ?
C1B B3B B4B 58.9(2) . . ?
C1B B3B B7B 105.1(3) . . ?
C1B B3B B8B 104.8(3) . . ?
C1B B3B C2B 57.9(2) . . ?
C2B B3B H3B 124.6 . . ?
C2B B3B B4B 105.0(3) . . ?
C2B B3B B7B 58.3(3) . . ?
C2B B3B B8B 104.0(4) . . ?
B3B B4B H4B 121.3 . . ?
B3B B4B B5B 107.3(3) . . ?
B3B B4B B9B 108.5(4) . . ?
B5B B4B H4B 122.2 . . ?
B5B B4B B9B 59.9(3) . . ?
B8B B4B B3B 60.4(3) . . ?
B8B B4B H4B 122.2 . . ?
B8B B4B B5B 107.4(3) . . ?
B8B B4B B9B 60.1(3) . . ?
B9B B4B H4B 122.0 . . ?
C1B B4B B3B 58.9(2) . . ?
C1B B4B H4B 124.6 . . ?
C1B B4B B5B 58.2(2) . . ?
C1B B4B B8B 105.2(3) . . ?
C1B B4B B9B 105.1(3) . . ?
B4B B5B H5B 121.2 . . ?
B4B B5B B9B 60.2(3) . . ?
B4B B5B B10B 108.3(3) . . ?
B6B B5B B4B 108.9(3) . . ?
B6B B5B H5B 121.1 . . ?
B6B B5B B9B 108.1(3) . . ?
B6B B5B B10B 59.5(3) . . ?
B9B B5B H5B 122.2 . . ?
B9B B5B B10B 60.0(3) . . ?
B10B B5B H5B 122.3 . . ?
C1B B5B B4B 59.1(2) . . ?
C1B B5B H5B 123.4 . . ?
C1B B5B B6B 60.2(2) . . ?
C1B B5B B9B 106.0(3) . . ?
C1B B5B B10B 106.2(3) . . ?
B5B B6B H6BA 122.3 . . ?
B5B B6B B11B 108.3(3) . . ?
B10B B6B B5B 60.7(3) . . ?
B10B B6B H6BA 122.4 . . ?
B10B B6B B11B 60.1(3) . . ?
B11B B6B H6BA 121.7 . . ?
C1B B6B B5B 57.9(2) . . ?
C1B B6B H6BA 124.3 . . ?
C1B B6B B10B 105.4(3) . . ?
C1B B6B B11B 105.5(3) . . ?
C2B B6B B5B 104.4(3) . . ?
C2B B6B H6BA 124.4 . . ?
C2B B6B B10B 105.3(3) . . ?
C2B B6B B11B 59.0(3) . . ?
C2B B6B C1B 57.6(2) . . ?
B3B B7B H7B 121.1 . . ?
B8B B7B B3B 60.1(3) . . ?
B8B B7B H7B 122.4 . . ?
B8B B7B B12B 60.2(3) . . ?
B11B B7B B3B 108.4(3) . . ?
B11B B7B H7B 121.5 . . ?
B11B B7B B8B 107.8(4) . . ?
B11B B7B B12B 59.5(3) . . ?
B12B B7B B3B 108.4(4) . . ?
B12B B7B H7B 122.4 . . ?
C2B B7B B3B 58.8(3) . . ?
C2B B7B H7B 124.5 . . ?
C2B B7B B8B 104.9(3) . . ?
C2B B7B B11B 59.1(3) . . ?
C2B B7B B12B 104.8(4) . . ?
B3B B8B H8B 121.6 . . ?
B4B B8B B3B 59.8(3) . . ?
B4B B8B H8B 121.5 . . ?
B4B B8B B9B 60.2(3) . . ?
B4B B8B B12B 108.7(4) . . ?
B7B B8B B3B 60.4(3) . . ?
B7B B8B B4B 108.4(4) . . ?
B7B B8B H8B 121.5 . . ?
B7B B8B B9B 108.5(4) . . ?
B7B B8B B12B 60.0(3) . . ?
B9B B8B B3B 108.2(3) . . ?
B9B B8B H8B 121.4 . . ?
B12B B8B B3B 108.4(4) . . ?
B12B B8B H8B 121.3 . . ?
B12B B8B B9B 60.5(3) . . ?
B4B B9B H9B 121.7 . . ?
B4B B9B B12B 107.6(4) . . ?
B5B B9B B4B 59.9(3) . . ?
B5B B9B B8B 107.1(3) . . ?
B5B B9B H9B 122.0 . . ?
B5B B9B B10B 60.2(3) . . ?
B5B B9B B12B 107.3(3) . . ?
B8B B9B B4B 59.7(3) . . ?
B8B B9B H9B 122.4 . . ?
B8B B9B B10B 107.3(4) . . ?
B8B B9B B12B 59.7(3) . . ?
B10B B9B B4B 108.2(3) . . ?
B10B B9B H9B 121.7 . . ?
B10B B9B B12B 59.5(3) . . ?
B12B B9B H9B 122.2 . . ?
B5B B10B H10B 122.1 . . ?
B6B B10B B5B 59.7(2) . . ?
B6B B10B B9B 108.0(3) . . ?
B6B B10B H10B 121.7 . . ?
B6B B10B B11B 60.2(3) . . ?
B6B B10B B12B 107.8(3) . . ?
B9B B10B B5B 59.8(3) . . ?
B9B B10B H10B 121.5 . . ?
B11B B10B B5B 107.6(3) . . ?
B11B B10B B9B 108.1(4) . . ?
B11B B10B H10B 121.9 . . ?
B11B B10B B12B 59.5(3) . . ?
B12B B10B B5B 107.7(4) . . ?
B12B B10B B9B 60.5(3) . . ?
B12B B10B H10B 121.8 . . ?
B6B B11B H11B 121.7 . . ?
B7B B11B B6B 107.8(3) . . ?
B7B B11B B10B 108.4(4) . . ?
B7B B11B H11B 121.4 . . ?
B10B B11B B6B 59.7(3) . . ?
B10B B11B H11B 122.3 . . ?
B12B B11B B6B 108.1(3) . . ?
B12B B11B B7B 60.3(3) . . ?
B12B B11B B10B 60.4(3) . . ?
B12B B11B H11B 122.0 . . ?
C2B B11B B6B 58.6(2) . . ?
C2B B11B B7B 58.7(3) . . ?
C2B B11B B10B 104.7(3) . . ?
C2B B11B H11B 124.7 . . ?
C2B B11B B12B 105.1(4) . . ?
B7B B12B B8B 59.9(3) . . ?
B7B B12B B9B 107.9(4) . . ?
B7B B12B B10B 108.1(3) . . ?
B7B B12B H12B 121.7 . . ?
B8B B12B B9B 59.8(3) . . ?
B8B B12B H12B 121.9 . . ?
B9B B12B H12B 121.8 . . ?
B10B B12B B8B 107.8(3) . . ?
B10B B12B B9B 60.0(3) . . ?
B10B B12B H12B 121.7 . . ?
B11B B12B B7B 60.2(3) . . ?
B11B B12B B8B 108.1(4) . . ?
B11B B12B B9B 108.2(3) . . ?
B11B B12B B10B 60.2(3) . . ?
B11B B12B H12B 121.5 . . ?
C18B C1 C6 131.1(3) . . ?
N15B C1 C6 122.5(3) . . ?
N15B C1 C18B 106.3(3) . . ?
B3B C1B B4B 62.2(3) . . ?
B3B C1B B6B 113.0(3) . . ?
B4B C1B B6B 113.3(3) . . ?
B5B C1B B3B 113.9(3) . . ?
B5B C1B B4B 62.8(3) . . ?
B5B C1B B6B 61.9(2) . . ?
C2B C1B B3B 61.2(3) . . ?
C2B C1B B4B 110.3(3) . . ?
C2B C1B B5B 109.8(3) . . ?
C2B C1B B6B 60.4(2) . . ?
C13B C1B B3B 118.7(3) . . ?
C13B C1B B4B 124.6(3) . . ?
C13B C1B B5B 121.5(3) . . ?
C13B C1B B6B 114.7(3) . . ?
C13B C1B C2B 116.6(3) . . ?
B3B C2B H2B 117.8 . . ?
B6B C2B B3B 114.2(3) . . ?
B6B C2B B11B 62.3(3) . . ?
B6B C2B H2B 117.8 . . ?
B7B C2B B3B 62.9(3) . . ?
B7B C2B B6B 113.8(3) . . ?
B7B C2B B11B 62.2(3) . . ?
B7B C2B H2B 118.8 . . ?
B11B C2B B3B 114.3(3) . . ?
B11B C2B H2B 118.6 . . ?
C1B C2B B3B 60.9(2) . . ?
C1B C2B B6B 62.1(2) . . ?
C1B C2B B7B 111.2(3) . . ?
C1B C2B B11B 111.7(3) . . ?
C1B C2B H2B 120.6 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
C1 C6 H6D 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
C1B C13B H13C 109.0 . . ?
C1B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
C14B C13B C1B 112.9(3) . . ?
C14B C13B H13C 109.0 . . ?
C14B C13B H13D 109.0 . . ?
C13B C14B H14C 109.4 . . ?
C13B C14B H14D 109.4 . . ?
H14C C14B H14D 108.0 . . ?
N15B C14B C13B 111.2(3) . . ?
N15B C14B H14C 109.4 . . ?
N15B C14B H14D 109.4 . . ?
C1 C18B H18B 126.4 . . ?
C1 C18B C19B 107.2(3) . . ?
C19B C18B H18B 126.4 . . ?
C18B C19B C20B 130.1(4) . . ?
N21B C19B C18B 109.9(3) . . ?
N21B C19B C20B 120.1(3) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
Cu1B Cu1B I1B 59.46(2) 2_567 2_567 ?
Cu1B Cu1B I1B 62.12(2) 2_567 . ?
I1B Cu1B I1B 121.59(2) . 2_567 ?
N21B Cu1B Cu1B 172.26(9) . 2_567 ?
N21B Cu1B I1B 124.68(8) . . ?
N21B Cu1B I1B 113.61(8) . 2_567 ?
Cu1B I1B Cu1B 58.41(2) . 2_567 ?
C1 N15B C14B 130.1(3) . . ?
C1 N15B N21B 111.0(3) . . ?
N21B N15B C14B 118.9(3) . . ?
C19B N21B Cu1B 128.9(2) . . ?
C19B N21B N15B 105.6(3) . . ?
N15B N21B Cu1B 125.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3A B4A B5A B6A -1.6(4) . . . . ?
B3A B4A B5A B9A -101.7(4) . . . . ?
B3A B4A B5A B10A -65.1(4) . . . . ?
B3A B4A B5A C1A 33.6(3) . . . . ?
B3A B4A B8A B7A 37.8(3) . . . . ?
B3A B4A B8A B9A 138.5(3) . . . . ?
B3A B4A B8A B12A 101.0(4) . . . . ?
B3A B4A B9A B5A 100.1(3) . . . . ?
B3A B4A B9A B8A -37.3(3) . . . . ?
B3A B4A B9A B10A 63.6(4) . . . . ?
B3A B4A B9A B12A 0.4(4) . . . . ?
B3A B4A C1A B5A -142.1(3) . . . . ?
B3A B4A C1A B6A -105.1(3) . . . . ?
B3A B4A C1A C2A -39.4(3) . . . . ?
B3A B4A C1A C13A 105.5(4) . . . . ?
B3A B7A B8A B4A -37.5(3) . . . . ?
B3A B7A B8A B9A -101.0(4) . . . . ?
B3A B7A B8A B12A -138.2(3) . . . . ?
B3A B7A B11A B6A -0.3(5) . . . . ?
B3A B7A B11A B10A 63.2(4) . . . . ?
B3A B7A B11A B12A 101.1(4) . . . . ?
B3A B7A B11A C2A -33.1(3) . . . . ?
B3A B7A B12A B8A 37.5(3) . . . . ?
B3A B7A B12A B9A 0.4(5) . . . . ?
B3A B7A B12A B10A -62.9(4) . . . . ?
B3A B7A B12A B11A -100.9(4) . . . . ?
B3A B7A C2A B6A 107.1(3) . . . . ?
B3A B7A C2A B11A 142.8(3) . . . . ?
B3A B7A C2A C1A 38.3(3) . . . . ?
B3A B8A B9A B4A 36.9(3) . . . . ?
B3A B8A B9A B5A -1.0(5) . . . . ?
B3A B8A B9A B10A -63.9(4) . . . . ?
B3A B8A B9A B12A -101.0(4) . . . . ?
B3A B8A B12A B7A -37.6(3) . . . . ?
B3A B8A B12A B9A 100.7(4) . . . . ?
B3A B8A B12A B10A 63.5(5) . . . . ?
B3A B8A B12A B11A -0.2(5) . . . . ?
B3A C1A C2A B6A -146.3(3) . . . . ?
B3A C1A C2A B7A -39.0(3) . . . . ?
B3A C1A C2A B11A -107.5(3) . . . . ?
B3A C1A C13A C14A 75.5(4) . . . . ?
B4A B3A B7A B8A 37.7(3) . . . . ?
B4A B3A B7A B11A -63.2(4) . . . . ?
B4A B3A B7A B12A -0.2(4) . . . . ?
B4A B3A B7A C2A -96.2(3) . . . . ?
B4A B3A B8A B7A -137.8(4) . . . . ?
B4A B3A B8A B9A -37.2(3) . . . . ?
B4A B3A B8A B12A -100.5(4) . . . . ?
B4A B3A C1A B5A 37.2(3) . . . . ?
B4A B3A C1A B6A 105.4(3) . . . . ?
B4A B3A C1A C2A 137.2(3) . . . . ?
B4A B3A C1A C13A -117.7(3) . . . . ?
B4A B3A C2A B6A -3.9(4) . . . . ?
B4A B3A C2A B7A 102.1(3) . . . . ?
B4A B3A C2A B11A 65.6(4) . . . . ?
B4A B3A C2A C1A -36.9(3) . . . . ?
B4A B5A B6A B10A -100.2(3) . . . . ?
B4A B5A B6A B11A -62.1(4) . . . . ?
B4A B5A B6A C1A 34.4(3) . . . . ?
B4A B5A B6A C2A -0.7(4) . . . . ?
B4A B5A B9A B8A 37.8(3) . . . . ?
B4A B5A B9A B10A 139.0(3) . . . . ?
B4A B5A B9A B12A 101.3(4) . . . . ?
B4A B5A B10A B6A 101.8(3) . . . . ?
B4A B5A B10A B9A -36.4(3) . . . . ?
B4A B5A B10A B11A 64.5(4) . . . . ?
B4A B5A B10A B12A 1.8(4) . . . . ?
B4A B5A C1A B3A -36.6(3) . . . . ?
B4A B5A C1A B6A -141.2(3) . . . . ?
B4A B5A C1A C2A -103.2(3) . . . . ?
B4A B5A C1A C13A 116.9(4) . . . . ?
B4A B8A B9A B5A -37.9(3) . . . . ?
B4A B8A B9A B10A -100.8(3) . . . . ?
B4A B8A B9A B12A -138.0(3) . . . . ?
B4A B8A B12A B7A -100.6(4) . . . . ?
B4A B8A B12A B9A 37.6(3) . . . . ?
B4A B8A B12A B10A 0.4(5) . . . . ?
B4A B8A B12A B11A -63.3(5) . . . . ?
B4A B9A B10A B5A 36.8(3) . . . . ?
B4A B9A B10A B6A -0.5(5) . . . . ?
B4A B9A B10A B11A -63.3(4) . . . . ?
B4A B9A B10A B12A -100.6(4) . . . . ?
B4A B9A B12A B7A -0.5(5) . . . . ?
B4A B9A B12A B8A -37.4(3) . . . . ?
B4A B9A B12A B10A 101.0(4) . . . . ?
B4A B9A B12A B11A 63.2(4) . . . . ?
B4A C1A C2A B3A 39.8(3) . . . . ?
B4A C1A C2A B6A -106.6(3) . . . . ?
B4A C1A C2A B7A 0.7(4) . . . . ?
B4A C1A C2A B11A -67.7(4) . . . . ?
B4A C1A C13A C14A 1.5(5) . . . . ?
B5A B4A B8A B3A -100.3(3) . . . . ?
B5A B4A B8A B7A -62.5(4) . . . . ?
B5A B4A B8A B9A 38.2(3) . . . . ?
B5A B4A B8A B12A 0.7(5) . . . . ?
B5A B4A B9A B8A -137.5(3) . . . . ?
B5A B4A B9A B10A -36.5(3) . . . . ?
B5A B4A B9A B12A -99.8(4) . . . . ?
B5A B4A C1A B3A 142.1(3) . . . . ?
B5A B4A C1A B6A 37.0(3) . . . . ?
B5A B4A C1A C2A 102.6(3) . . . . ?
B5A B4A C1A C13A -112.4(4) . . . . ?
B5A B6A B10A B9A 37.7(3) . . . . ?
B5A B6A B10A B11A 137.7(3) . . . . ?
B5A B6A B10A B12A 101.4(3) . . . . ?
B5A B6A B11A B7A 62.8(4) . . . . ?
B5A B6A B11A B10A -38.0(3) . . . . ?
B5A B6A B11A B12A -1.1(4) . . . . ?
B5A B6A B11A C2A 95.4(3) . . . . ?
B5A B6A C1A B3A -106.2(3) . . . . ?
B5A B6A C1A B4A -37.8(3) . . . . ?
B5A B6A C1A C2A -138.3(3) . . . . ?
B5A B6A C1A C13A 115.3(3) . . . . ?
B5A B6A C2A B3A 2.9(4) . . . . ?
B5A B6A C2A B7A -67.4(4) . . . . ?
B5A B6A C2A B11A -103.3(3) . . . . ?
B5A B6A C2A C1A 35.5(3) . . . . ?
B5A B9A B10A B6A -37.3(3) . . . . ?
B5A B9A B10A B11A -100.1(3) . . . . ?
B5A B9A B10A B12A -137.4(3) . . . . ?
B5A B9A B12A B7A -63.9(4) . . . . ?
B5A B9A B12A B8A -100.8(3) . . . . ?
B5A B9A B12A B10A 37.6(3) . . . . ?
B5A B9A B12A B11A -0.2(4) . . . . ?
B5A B10A B11A B6A 37.4(3) . . . . ?
B5A B10A B11A B7A -63.7(4) . . . . ?
B5A B10A B11A B12A -101.6(4) . . . . ?
B5A B10A B11A C2A -2.7(4) . . . . ?
B5A B10A B12A B7A 61.5(4) . . . . ?
B5A B10A B12A B8A -1.4(4) . . . . ?
B5A B10A B12A B9A -38.4(3) . . . . ?
B5A B10A B12A B11A 99.4(3) . . . . ?
B5A C1A C2A B3A 107.8(3) . . . . ?
B5A C1A C2A B6A -38.5(3) . . . . ?
B5A C1A C2A B7A 68.8(4) . . . . ?
B5A C1A C2A B11A 0.4(4) . . . . ?
B5A C1A C13A C14A -77.2(4) . . . . ?
B6A B5A B9A B4A -101.7(3) . . . . ?
B6A B5A B9A B8A -63.9(4) . . . . ?
B6A B5A B9A B10A 37.3(3) . . . . ?
B6A B5A B9A B12A -0.4(4) . . . . ?
B6A B5A B10A B9A -138.2(3) . . . . ?
B6A B5A B10A B11A -37.4(3) . . . . ?
B6A B5A B10A B12A -100.0(3) . . . . ?
B6A B5A C1A B3A 104.6(3) . . . . ?
B6A B5A C1A B4A 141.2(3) . . . . ?
B6A B5A C1A C2A 38.0(3) . . . . ?
B6A B5A C1A C13A -101.8(4) . . . . ?
B6A B10A B11A B7A -101.1(3) . . . . ?
B6A B10A B11A B12A -139.0(3) . . . . ?
B6A B10A B11A C2A -40.1(3) . . . . ?
B6A B10A B12A B7A -1.5(4) . . . . ?
B6A B10A B12A B8A -64.4(4) . . . . ?
B6A B10A B12A B9A -101.5(3) . . . . ?
B6A B10A B12A B11A 36.4(3) . . . . ?
B6A B11A B12A B7A 100.9(3) . . . . ?
B6A B11A B12A B8A 63.9(4) . . . . ?
B6A B11A B12A B9A 0.8(5) . . . . ?
B6A B11A B12A B10A -36.9(3) . . . . ?
B6A B11A C2A B3A -106.6(3) . . . . ?
B6A B11A C2A B7A -143.2(3) . . . . ?
B6A B11A C2A C1A -39.1(3) . . . . ?
B6A C1A C2A B3A 146.3(3) . . . . ?
B6A C1A C2A B7A 107.3(3) . . . . ?
B6A C1A C2A B11A 38.9(3) . . . . ?
B6A C1A C13A C14A -147.8(3) . . . . ?
B7A B3A B4A B5A 63.7(4) . . . . ?
B7A B3A B4A B8A -37.4(3) . . . . ?
B7A B3A B4A B9A -0.1(4) . . . . ?
B7A B3A B4A C1A 96.8(3) . . . . ?
B7A B3A B8A B4A 137.8(4) . . . . ?
B7A B3A B8A B9A 100.7(4) . . . . ?
B7A B3A B8A B12A 37.3(3) . . . . ?
B7A B3A C1A B4A -102.0(3) . . . . ?
B7A B3A C1A B5A -64.8(4) . . . . ?
B7A B3A C1A B6A 3.4(4) . . . . ?
B7A B3A C1A C2A 35.2(3) . . . . ?
B7A B3A C1A C13A 140.3(3) . . . . ?
B7A B3A C2A B6A -106.0(4) . . . . ?
B7A B3A C2A B11A -36.5(3) . . . . ?
B7A B3A C2A C1A -139.0(3) . . . . ?
B7A B8A B9A B4A 100.8(3) . . . . ?
B7A B8A B9A B5A 62.8(4) . . . . ?
B7A B8A B9A B10A 0.0(4) . . . . ?
B7A B8A B9A B12A -37.2(3) . . . . ?
B7A B8A B12A B9A 138.2(3) . . . . ?
B7A B8A B12A B10A 101.1(4) . . . . ?
B7A B8A B12A B11A 37.3(3) . . . . ?
B7A B11A B12A B8A -37.0(3) . . . . ?
B7A B11A B12A B9A -100.1(4) . . . . ?
B7A B11A B12A B10A -137.8(3) . . . . ?
B7A B11A C2A B3A 36.5(3) . . . . ?
B7A B11A C2A B6A 143.2(3) . . . . ?
B7A B11A C2A C1A 104.1(3) . . . . ?
B8A B3A B4A B5A 101.1(3) . . . . ?
B8A B3A B4A B9A 37.3(3) . . . . ?
B8A B3A B4A C1A 134.2(3) . . . . ?
B8A B3A B7A B11A -100.9(4) . . . . ?
B8A B3A B7A B12A -37.8(3) . . . . ?
B8A B3A B7A C2A -133.9(4) . . . . ?
B8A B3A C1A B4A -40.0(3) . . . . ?
B8A B3A C1A B5A -2.8(4) . . . . ?
B8A B3A C1A B6A 65.4(4) . . . . ?
B8A B3A C1A C2A 97.1(3) . . . . ?
B8A B3A C1A C13A -157.7(3) . . . . ?
B8A B3A C2A B6A -66.1(4) . . . . ?
B8A B3A C2A B7A 39.8(3) . . . . ?
B8A B3A C2A B11A 3.4(4) . . . . ?
B8A B3A C2A C1A -99.2(3) . . . . ?
B8A B4A B5A B6A 62.0(4) . . . . ?
B8A B4A B5A B9A -38.1(3) . . . . ?
B8A B4A B5A B10A -1.5(4) . . . . ?
B8A B4A B5A C1A 97.2(3) . . . . ?
B8A B4A B9A B5A 137.5(3) . . . . ?
B8A B4A B9A B10A 100.9(4) . . . . ?
B8A B4A B9A B12A 37.7(3) . . . . ?
B8A B4A C1A B3A 40.2(3) . . . . ?
B8A B4A C1A B5A -101.9(3) . . . . ?
B8A B4A C1A B6A -64.9(4) . . . . ?
B8A B4A C1A C2A 0.7(4) . . . . ?
B8A B4A C1A C13A 145.7(3) . . . . ?
B8A B7A B11A B6A -63.8(4) . . . . ?
B8A B7A B11A B10A -0.3(4) . . . . ?
B8A B7A B11A B12A 37.6(3) . . . . ?
B8A B7A B11A C2A -96.6(3) . . . . ?
B8A B7A B12A B9A -37.1(3) . . . . ?
B8A B7A B12A B10A -100.4(4) . . . . ?
B8A B7A B12A B11A -138.4(4) . . . . ?
B8A B7A C2A B3A -40.2(3) . . . . ?
B8A B7A C2A B6A 67.0(4) . . . . ?
B8A B7A C2A B11A 102.6(4) . . . . ?
B8A B7A C2A C1A -1.8(4) . . . . ?
B8A B9A B10A B5A 100.0(3) . . . . ?
B8A B9A B10A B6A 62.8(4) . . . . ?
B8A B9A B10A B11A -0.1(4) . . . . ?
B8A B9A B10A B12A -37.4(3) . . . . ?
B8A B9A B12A B7A 37.0(3) . . . . ?
B8A B9A B12A B10A 138.4(3) . . . . ?
B8A B9A B12A B11A 100.6(4) . . . . ?
B9A B4A B5A B6A 100.1(3) . . . . ?
B9A B4A B5A B10A 36.6(3) . . . . ?
B9A B4A B5A C1A 135.3(3) . . . . ?
B9A B4A B8A B3A -138.5(3) . . . . ?
B9A B4A B8A B7A -100.7(4) . . . . ?
B9A B4A B8A B12A -37.5(3) . . . . ?
B9A B4A C1A B3A 102.8(4) . . . . ?
B9A B4A C1A B5A -39.3(3) . . . . ?
B9A B4A C1A B6A -2.3(4) . . . . ?
B9A B4A C1A C2A 63.3(4) . . . . ?
B9A B4A C1A C13A -151.7(3) . . . . ?
B9A B5A B6A B10A -37.2(3) . . . . ?
B9A B5A B6A B11A 0.9(4) . . . . ?
B9A B5A B6A C1A 97.3(3) . . . . ?
B9A B5A B6A C2A 62.3(4) . . . . ?
B9A B5A B10A B6A 138.2(3) . . . . ?
B9A B5A B10A B11A 100.9(4) . . . . ?
B9A B5A B10A B12A 38.2(3) . . . . ?
B9A B5A C1A B3A 2.2(4) . . . . ?
B9A B5A C1A B4A 38.8(3) . . . . ?
B9A B5A C1A B6A -102.4(3) . . . . ?
B9A B5A C1A C2A -64.4(4) . . . . ?
B9A B5A C1A C13A 155.8(3) . . . . ?
B9A B8A B12A B7A -138.2(3) . . . . ?
B9A B8A B12A B10A -37.2(3) . . . . ?
B9A B8A B12A B11A -100.9(4) . . . . ?
B9A B10A B11A B6A 101.3(3) . . . . ?
B9A B10A B11A B7A 0.3(4) . . . . ?
B9A B10A B11A B12A -37.6(3) . . . . ?
B9A B10A B11A C2A 61.3(4) . . . . ?
B9A B10A B12A B7A 99.9(4) . . . . ?
B9A B10A B12A B8A 37.0(3) . . . . ?
B9A B10A B12A B11A 137.9(3) . . . . ?
B10A B5A B6A B11A 38.1(3) . . . . ?
B10A B5A B6A C1A 134.5(3) . . . . ?
B10A B5A B6A C2A 99.5(3) . . . . ?
B10A B5A B9A B4A -139.0(3) . . . . ?
B10A B5A B9A B8A -101.2(4) . . . . ?
B10A B5A B9A B12A -37.7(3) . . . . ?
B10A B5A C1A B3A 64.5(4) . . . . ?
B10A B5A C1A B4A 101.2(4) . . . . ?
B10A B5A C1A B6A -40.1(3) . . . . ?
B10A B5A C1A C2A -2.1(4) . . . . ?
B10A B5A C1A C13A -141.9(3) . . . . ?
B10A B6A B11A B7A 100.9(4) . . . . ?
B10A B6A B11A B12A 37.0(3) . . . . ?
B10A B6A B11A C2A 133.4(3) . . . . ?
B10A B6A C1A B3A -66.4(4) . . . . ?
B10A B6A C1A B4A 2.0(4) . . . . ?
B10A B6A C1A B5A 39.8(3) . . . . ?
B10A B6A C1A C2A -98.5(3) . . . . ?
B10A B6A C1A C13A 155.1(3) . . . . ?
B10A B6A C2A B3A 65.4(4) . . . . ?
B10A B6A C2A B7A -4.9(4) . . . . ?
B10A B6A C2A B11A -40.9(3) . . . . ?
B10A B6A C2A C1A 98.0(3) . . . . ?
B10A B9A B12A B7A -101.4(4) . . . . ?
B10A B9A B12A B8A -138.4(3) . . . . ?
B10A B9A B12A B11A -37.8(3) . . . . ?
B10A B11A B12A B7A 137.8(3) . . . . ?
B10A B11A B12A B8A 100.8(4) . . . . ?
B10A B11A B12A B9A 37.7(3) . . . . ?
B10A B11A C2A B3A -66.1(4) . . . . ?
B10A B11A C2A B6A 40.6(3) . . . . ?
B10A B11A C2A B7A -102.6(4) . . . . ?
B10A B11A C2A C1A 1.5(4) . . . . ?
B11A B6A B10A B5A -137.7(3) . . . . ?
B11A B6A B10A B9A -100.0(4) . . . . ?
B11A B6A B10A B12A -36.3(3) . . . . ?
B11A B6A C1A B3A -3.6(4) . . . . ?
B11A B6A C1A B4A 64.8(4) . . . . ?
B11A B6A C1A B5A 102.6(3) . . . . ?
B11A B6A C1A C2A -35.7(3) . . . . ?
B11A B6A C1A C13A -142.2(3) . . . . ?
B11A B6A C2A B3A 106.3(3) . . . . ?
B11A B6A C2A B7A 35.9(3) . . . . ?
B11A B6A C2A C1A 138.8(3) . . . . ?
B11A B7A B8A B3A 101.2(3) . . . . ?
B11A B7A B8A B4A 63.7(4) . . . . ?
B11A B7A B8A B9A 0.2(4) . . . . ?
B11A B7A B8A B12A -37.1(3) . . . . ?
B11A B7A B12A B8A 138.4(4) . . . . ?
B11A B7A B12A B9A 101.3(4) . . . . ?
B11A B7A B12A B10A 37.9(3) . . . . ?
B11A B7A C2A B3A -142.8(3) . . . . ?
B11A B7A C2A B6A -35.6(3) . . . . ?
B11A B7A C2A C1A -104.5(3) . . . . ?
B11A B10A B12A B7A -37.9(3) . . . . ?
B11A B10A B12A B8A -100.8(4) . . . . ?
B11A B10A B12A B9A -137.9(3) . . . . ?
B12A B7A B8A B3A 138.2(3) . . . . ?
B12A B7A B8A B4A 100.7(4) . . . . ?
B12A B7A B8A B9A 37.3(3) . . . . ?
B12A B7A B11A B6A -101.4(4) . . . . ?
B12A B7A B11A B10A -37.9(3) . . . . ?
B12A B7A B11A C2A -134.2(3) . . . . ?
B12A B7A C2A B3A -103.2(4) . . . . ?
B12A B7A C2A B6A 4.0(4) . . . . ?
B12A B7A C2A B11A 39.6(3) . . . . ?
B12A B7A C2A C1A -64.9(4) . . . . ?
B12A B8A B9A B4A 138.0(3) . . . . ?
B12A B8A B9A B5A 100.0(3) . . . . ?
B12A B8A B9A B10A 37.2(3) . . . . ?
B12A B9A B10A B5A 137.4(3) . . . . ?
B12A B9A B10A B6A 100.2(4) . . . . ?
B12A B9A B10A B11A 37.3(3) . . . . ?
B12A B10A B11A B6A 139.0(3) . . . . ?
B12A B10A B11A B7A 37.9(3) . . . . ?
B12A B10A B11A C2A 98.9(3) . . . . ?
B12A B11A C2A B3A -3.5(5) . . . . ?
B12A B11A C2A B6A 103.1(4) . . . . ?
B12A B11A C2A B7A -40.1(3) . . . . ?
B12A B11A C2A C1A 64.0(4) . . . . ?
C1A B3A B4A B5A -33.1(3) . . . . ?
C1A B3A B4A B8A -134.2(3) . . . . ?
C1A B3A B4A B9A -96.9(3) . . . . ?
C1A B3A B7A B8A 99.1(3) . . . . ?
C1A B3A B7A B11A -1.8(4) . . . . ?
C1A B3A B7A B12A 61.3(4) . . . . ?
C1A B3A B7A C2A -34.8(3) . . . . ?
C1A B3A B8A B4A 39.4(3) . . . . ?
C1A B3A B8A B7A -98.4(3) . . . . ?
C1A B3A B8A B9A 2.2(4) . . . . ?
C1A B3A B8A B12A -61.1(4) . . . . ?
C1A B3A C2A B6A 33.0(3) . . . . ?
C1A B3A C2A B7A 139.0(3) . . . . ?
C1A B3A C2A B11A 102.5(3) . . . . ?
C1A B4A B5A B6A -35.2(3) . . . . ?
C1A B4A B5A B9A -135.3(3) . . . . ?
C1A B4A B5A B10A -98.7(3) . . . . ?
C1A B4A B8A B3A -39.6(3) . . . . ?
C1A B4A B8A B7A -1.8(4) . . . . ?
C1A B4A B8A B9A 98.9(3) . . . . ?
C1A B4A B8A B12A 61.4(4) . . . . ?
C1A B4A B9A B5A 38.1(3) . . . . ?
C1A B4A B9A B8A -99.3(4) . . . . ?
C1A B4A B9A B10A 1.6(5) . . . . ?
C1A B4A B9A B12A -61.6(4) . . . . ?
C1A B5A B6A B10A -134.5(3) . . . . ?
C1A B5A B6A B11A -96.4(3) . . . . ?
C1A B5A B6A C2A -35.1(3) . . . . ?
C1A B5A B9A B4A -38.4(3) . . . . ?
C1A B5A B9A B8A -0.7(4) . . . . ?
C1A B5A B9A B10A 100.6(3) . . . . ?
C1A B5A B9A B12A 62.9(4) . . . . ?
C1A B5A B10A B6A 40.3(3) . . . . ?
C1A B5A B10A B9A -98.0(4) . . . . ?
C1A B5A B10A B11A 2.9(4) . . . . ?
C1A B5A B10A B12A -59.7(4) . . . . ?
C1A B6A B10A B5A -38.6(3) . . . . ?
C1A B6A B10A B9A -0.9(4) . . . . ?
C1A B6A B10A B11A 99.1(3) . . . . ?
C1A B6A B10A B12A 62.8(4) . . . . ?
C1A B6A B11A B7A 2.3(4) . . . . ?
C1A B6A B11A B10A -98.6(3) . . . . ?
C1A B6A B11A B12A -61.6(4) . . . . ?
C1A B6A B11A C2A 34.8(3) . . . . ?
C1A B6A C2A B3A -32.6(3) . . . . ?
C1A B6A C2A B7A -102.9(3) . . . . ?
C1A B6A C2A B11A -138.8(3) . . . . ?
C1A C13A C14A N15A 169.9(3) . . . . ?
C2A B3A B4A B5A 3.1(4) . . . . ?
C2A B3A B4A B8A -98.0(3) . . . . ?
C2A B3A B4A B9A -60.7(4) . . . . ?
C2A B3A B4A C1A 36.2(2) . . . . ?
C2A B3A B7A B8A 133.9(4) . . . . ?
C2A B3A B7A B11A 33.0(3) . . . . ?
C2A B3A B7A B12A 96.1(4) . . . . ?
C2A B3A B8A B4A 98.8(3) . . . . ?
C2A B3A B8A B7A -39.1(3) . . . . ?
C2A B3A B8A B9A 61.6(4) . . . . ?
C2A B3A B8A B12A -1.7(4) . . . . ?
C2A B3A C1A B4A -137.2(3) . . . . ?
C2A B3A C1A B5A -100.0(3) . . . . ?
C2A B3A C1A B6A -31.7(3) . . . . ?
C2A B3A C1A C13A 105.2(3) . . . . ?
C2A B6A B10A B5A -97.6(3) . . . . ?
C2A B6A B10A B9A -59.9(4) . . . . ?
C2A B6A B10A B11A 40.1(3) . . . . ?
C2A B6A B10A B12A 3.7(4) . . . . ?
C2A B6A B11A B7A -32.5(3) . . . . ?
C2A B6A B11A B10A -133.4(3) . . . . ?
C2A B6A B11A B12A -96.4(4) . . . . ?
C2A B6A C1A B3A 32.0(3) . . . . ?
C2A B6A C1A B4A 100.5(3) . . . . ?
C2A B6A C1A B5A 138.3(3) . . . . ?
C2A B6A C1A C13A -106.5(3) . . . . ?
C2A B7A B8A B3A 39.7(3) . . . . ?
C2A B7A B8A B4A 2.2(5) . . . . ?
C2A B7A B8A B9A -61.3(4) . . . . ?
C2A B7A B8A B12A -98.5(4) . . . . ?
C2A B7A B11A B6A 32.8(3) . . . . ?
C2A B7A B11A B10A 96.3(3) . . . . ?
C2A B7A B11A B12A 134.2(3) . . . . ?
C2A B7A B12A B8A 99.1(3) . . . . ?
C2A B7A B12A B9A 62.0(4) . . . . ?
C2A B7A B12A B10A -1.3(4) . . . . ?
C2A B7A B12A B11A -39.3(3) . . . . ?
C2A B11A B12A B7A 39.1(3) . . . . ?
C2A B11A B12A B8A 2.1(5) . . . . ?
C2A B11A B12A B9A -61.0(4) . . . . ?
C2A B11A B12A B10A -98.7(3) . . . . ?
C2A C1A C13A C14A 145.0(3) . . . . ?
C13A C1A C2A B3A -109.2(3) . . . . ?
C13A C1A C2A B6A 104.5(3) . . . . ?
C13A C1A C2A B7A -148.2(3) . . . . ?
C13A C1A C2A B11A 143.4(3) . . . . ?
C13A C14A N15A C16A 97.3(4) . . . . ?
C13A C14A N15A N21A -87.0(4) . . . . ?
C14A N15A N21A C19A -175.4(3) . . . . ?
C14A N15A N21A Cu1A 12.4(4) . . . . ?
C16A C18A C19A C20A -179.2(5) . . . . ?
C16A C18A C19A N21A -0.4(5) . . . . ?
C16A N15A N21A C19A 1.1(4) . . . . ?
C16A N15A N21A Cu1A -171.1(2) . . . . ?
C17A C16A C18A C19A 179.5(4) . . . . ?
C17A C16A N15A C14A -4.0(6) . . . . ?
C17A C16A N15A N21A -179.9(4) . . . . ?
C18A C16A N15A C14A 174.6(3) . . . . ?
C18A C16A N15A N21A -1.3(4) . . . . ?
C18A C19A N21A Cu1A 171.5(3) . . . . ?
C18A C19A N21A N15A -0.4(4) . . . . ?
C20A C19A N21A Cu1A -9.5(6) . . . . ?
C20A C19A N21A N15A 178.6(4) . . . . ?
N15A C16A C18A C19A 1.0(4) . . . . ?
B3B B4B B5B B6B -1.3(4) . . . . ?
B3B B4B B5B B9B -101.8(4) . . . . ?
B3B B4B B5B B10B -64.5(4) . . . . ?
B3B B4B B5B C1B 33.8(3) . . . . ?
B3B B4B B8B B7B 37.3(4) . . . . ?
B3B B4B B8B B9B 138.5(4) . . . . ?
B3B B4B B8B B12B 100.9(4) . . . . ?
B3B B4B B9B B5B 99.7(3) . . . . ?
B3B B4B B9B B8B -37.4(4) . . . . ?
B3B B4B B9B B10B 62.4(5) . . . . ?
B3B B4B B9B B12B -0.5(5) . . . . ?
B3B B4B C1B B5B -141.7(3) . . . . ?
B3B B4B C1B B6B -104.7(3) . . . . ?
B3B B4B C1B C2B -39.2(3) . . . . ?
B3B B4B C1B C13B 107.3(4) . . . . ?
B3B B7B B8B B4B -37.0(4) . . . . ?
B3B B7B B8B B9B -100.9(4) . . . . ?
B3B B7B B8B B12B -138.5(4) . . . . ?
B3B B7B B11B B6B -0.2(5) . . . . ?
B3B B7B B11B B10B 63.0(5) . . . . ?
B3B B7B B11B B12B 100.9(4) . . . . ?
B3B B7B B11B C2B -33.4(3) . . . . ?
B3B B7B B12B B8B 37.3(4) . . . . ?
B3B B7B B12B B9B 0.2(5) . . . . ?
B3B B7B B12B B10B -63.2(5) . . . . ?
B3B B7B B12B B11B -101.0(4) . . . . ?
B3B B7B C2B B6B 106.1(4) . . . . ?
B3B B7B C2B B11B 142.4(4) . . . . ?
B3B B7B C2B C1B 38.3(3) . . . . ?
B3B B8B B9B B4B 37.1(3) . . . . ?
B3B B8B B9B B5B -0.9(5) . . . . ?
B3B B8B B9B B10B -64.3(5) . . . . ?
B3B B8B B9B B12B -101.3(4) . . . . ?
B3B B8B B12B B7B -37.4(4) . . . . ?
B3B B8B B12B B9B 100.9(4) . . . . ?
B3B B8B B12B B10B 63.6(5) . . . . ?
B3B B8B B12B B11B 0.0(5) . . . . ?
B3B C1B C2B B6B -145.7(3) . . . . ?
B3B C1B C2B B7B -39.1(3) . . . . ?
B3B C1B C2B B11B -106.6(4) . . . . ?
B3B C1B C13B C14B 78.4(4) . . . . ?
B4B B3B B7B B8B 36.8(4) . . . . ?
B4B B3B B7B B11B -63.5(5) . . . . ?
B4B B3B B7B B12B -0.5(5) . . . . ?
B4B B3B B7B C2B -97.0(3) . . . . ?
B4B B3B B8B B7B -138.6(4) . . . . ?
B4B B3B B8B B9B -37.3(4) . . . . ?
B4B B3B B8B B12B -101.4(4) . . . . ?
B4B B3B C1B B5B 37.0(3) . . . . ?
B4B B3B C1B B6B 105.2(3) . . . . ?
B4B B3B C1B C2B 137.4(3) . . . . ?
B4B B3B C1B C13B -116.3(3) . . . . ?
B4B B3B C2B B6B -3.8(4) . . . . ?
B4B B3B C2B B7B 101.8(4) . . . . ?
B4B B3B C2B B11B 65.4(4) . . . . ?
B4B B3B C2B C1B -36.9(3) . . . . ?
B4B B5B B6B B10B -100.6(4) . . . . ?
B4B B5B B6B B11B -62.5(4) . . . . ?
B4B B5B B6B C1B 34.6(3) . . . . ?
B4B B5B B6B C2B -0.9(4) . . . . ?
B4B B5B B9B B8B 37.9(3) . . . . ?
B4B B5B B9B B10B 138.4(4) . . . . ?
B4B B5B B9B B12B 100.7(4) . . . . ?
B4B B5B B10B B6B 101.6(3) . . . . ?
B4B B5B B10B B9B -37.3(3) . . . . ?
B4B B5B B10B B11B 63.7(4) . . . . ?
B4B B5B B10B B12B 1.0(4) . . . . ?
B4B B5B C1B B3B -36.8(3) . . . . ?
B4B B5B C1B B6B -141.2(3) . . . . ?
B4B B5B C1B C2B -103.2(3) . . . . ?
B4B B5B C1B C13B 115.6(4) . . . . ?
B4B B8B B9B B5B -38.0(3) . . . . ?
B4B B8B B9B B10B -101.4(4) . . . . ?
B4B B8B B9B B12B -138.4(4) . . . . ?
B4B B8B B12B B7B -100.9(4) . . . . ?
B4B B8B B12B B9B 37.5(4) . . . . ?
B4B B8B B12B B10B 0.1(5) . . . . ?
B4B B8B B12B B11B -63.5(5) . . . . ?
B4B B9B B10B B5B 37.2(3) . . . . ?
B4B B9B B10B B6B 0.6(5) . . . . ?
B4B B9B B10B B11B -63.1(4) . . . . ?
B4B B9B B10B B12B -100.1(4) . . . . ?
B4B B9B B12B B7B 0.2(5) . . . . ?
B4B B9B B12B B8B -36.9(4) . . . . ?
B4B B9B B12B B10B 101.2(4) . . . . ?
B4B B9B B12B B11B 63.8(5) . . . . ?
B4B C1B C2B B3B 39.7(3) . . . . ?
B4B C1B C2B B6B -106.0(3) . . . . ?
B4B C1B C2B B7B 0.6(4) . . . . ?
B4B C1B C2B B11B -66.9(4) . . . . ?
B4B C1B C13B C14B 4.0(5) . . . . ?
B5B B4B B8B B3B -100.4(4) . . . . ?
B5B B4B B8B B7B -63.1(5) . . . . ?
B5B B4B B8B B9B 38.1(3) . . . . ?
B5B B4B B8B B12B 0.5(5) . . . . ?
B5B B4B B9B B8B -137.1(4) . . . . ?
B5B B4B B9B B10B -37.3(3) . . . . ?
B5B B4B B9B B12B -100.2(4) . . . . ?
B5B B4B C1B B3B 141.7(3) . . . . ?
B5B B4B C1B B6B 37.0(3) . . . . ?
B5B B4B C1B C2B 102.5(3) . . . . ?
B5B B4B C1B C13B -111.0(4) . . . . ?
B5B B6B B10B B9B 36.6(3) . . . . ?
B5B B6B B10B B11B 137.6(4) . . . . ?
B5B B6B B10B B12B 100.5(4) . . . . ?
B5B B6B B11B B7B 62.9(4) . . . . ?
B5B B6B B11B B10B -38.3(3) . . . . ?
B5B B6B B11B B12B -0.8(5) . . . . ?
B5B B6B B11B C2B 96.2(3) . . . . ?
B5B B6B C1B B3B -105.8(3) . . . . ?
B5B B6B C1B B4B -37.4(3) . . . . ?
B5B B6B C1B C2B -138.2(3) . . . . ?
B5B B6B C1B C13B 114.0(3) . . . . ?
B5B B6B C2B B3B 2.9(4) . . . . ?
B5B B6B C2B B7B -66.7(4) . . . . ?
B5B B6B C2B B11B -102.9(3) . . . . ?
B5B B6B C2B C1B 35.7(3) . . . . ?
B5B B9B B10B B6B -36.6(3) . . . . ?
B5B B9B B10B B11B -100.3(3) . . . . ?
B5B B9B B10B B12B -137.3(4) . . . . ?
B5B B9B B12B B7B -62.9(5) . . . . ?
B5B B9B B12B B8B -100.1(4) . . . . ?
B5B B9B B12B B10B 38.1(3) . . . . ?
B5B B9B B12B B11B 0.7(5) . . . . ?
B5B B10B B11B B6B 37.7(3) . . . . ?
B5B B10B B11B B7B -62.7(4) . . . . ?
B5B B10B B11B B12B -100.6(4) . . . . ?
B5B B10B B11B C2B -1.3(5) . . . . ?
B5B B10B B12B B7B 62.6(4) . . . . ?
B5B B10B B12B B8B -0.6(5) . . . . ?
B5B B10B B12B B9B -38.0(3) . . . . ?
B5B B10B B12B B11B 100.4(4) . . . . ?
B5B C1B C2B B3B 107.0(3) . . . . ?
B5B C1B C2B B6B -38.7(3) . . . . ?
B5B C1B C2B B7B 67.9(4) . . . . ?
B5B C1B C2B B11B 0.4(4) . . . . ?
B5B C1B C13B C14B -72.8(4) . . . . ?
B6B B5B B9B B4B -101.9(3) . . . . ?
B6B B5B B9B B8B -64.0(4) . . . . ?
B6B B5B B9B B10B 36.5(3) . . . . ?
B6B B5B B9B B12B -1.2(5) . . . . ?
B6B B5B B10B B9B -139.0(4) . . . . ?
B6B B5B B10B B11B -37.9(3) . . . . ?
B6B B5B B10B B12B -100.7(4) . . . . ?
B6B B5B C1B B3B 104.4(3) . . . . ?
B6B B5B C1B B4B 141.2(3) . . . . ?
B6B B5B C1B C2B 38.0(3) . . . . ?
B6B B5B C1B C13B -103.2(3) . . . . ?
B6B B10B B11B B7B -100.4(4) . . . . ?
B6B B10B B11B B12B -138.3(4) . . . . ?
B6B B10B B11B C2B -39.0(3) . . . . ?
B6B B10B B12B B7B -0.4(5) . . . . ?
B6B B10B B12B B8B -63.7(5) . . . . ?
B6B B10B B12B B9B -101.0(4) . . . . ?
B6B B10B B12B B11B 37.4(3) . . . . ?
B6B B11B B12B B7B 100.6(4) . . . . ?
B6B B11B B12B B8B 63.4(5) . . . . ?
B6B B11B B12B B9B 0.1(5) . . . . ?
B6B B11B B12B B10B -37.2(3) . . . . ?
B6B B11B C2B B3B -105.8(4) . . . . ?
B6B B11B C2B B7B -142.4(4) . . . . ?
B6B B11B C2B C1B -39.0(3) . . . . ?
B6B C1B C2B B3B 145.7(3) . . . . ?
B6B C1B C2B B7B 106.5(4) . . . . ?
B6B C1B C2B B11B 39.1(3) . . . . ?
B6B C1B C13B C14B -143.7(3) . . . . ?
B7B B3B B4B B5B 63.9(4) . . . . ?
B7B B3B B4B B8B -36.7(4) . . . . ?
B7B B3B B4B B9B 0.6(5) . . . . ?
B7B B3B B4B C1B 97.4(4) . . . . ?
B7B B3B B8B B4B 138.6(4) . . . . ?
B7B B3B B8B B9B 101.4(4) . . . . ?
B7B B3B B8B B12B 37.2(4) . . . . ?
B7B B3B C1B B4B -101.8(4) . . . . ?
B7B B3B C1B B5B -64.7(4) . . . . ?
B7B B3B C1B B6B 3.5(5) . . . . ?
B7B B3B C1B C2B 35.6(3) . . . . ?
B7B B3B C1B C13B 142.0(3) . . . . ?
B7B B3B C2B B6B -105.5(4) . . . . ?
B7B B3B C2B B11B -36.3(4) . . . . ?
B7B B3B C2B C1B -138.6(3) . . . . ?
B7B B8B B9B B4B 101.1(4) . . . . ?
B7B B8B B9B B5B 63.1(4) . . . . ?
B7B B8B B9B B10B -0.3(5) . . . . ?
B7B B8B B9B B12B -37.3(3) . . . . ?
B7B B8B B12B B9B 138.4(4) . . . . ?
B7B B8B B12B B10B 101.0(4) . . . . ?
B7B B8B B12B B11B 37.4(4) . . . . ?
B7B B11B B12B B8B -37.3(4) . . . . ?
B7B B11B B12B B9B -100.6(4) . . . . ?
B7B B11B B12B B10B -137.8(3) . . . . ?
B7B B11B C2B B3B 36.6(4) . . . . ?
B7B B11B C2B B6B 142.3(4) . . . . ?
B7B B11B C2B C1B 103.4(4) . . . . ?
B8B B3B B4B B5B 100.6(4) . . . . ?
B8B B3B B4B B9B 37.3(4) . . . . ?
B8B B3B B4B C1B 134.1(4) . . . . ?
B8B B3B B7B B11B -100.4(4) . . . . ?
B8B B3B B7B B12B -37.3(4) . . . . ?
B8B B3B B7B C2B -133.9(4) . . . . ?
B8B B3B C1B B4B -40.0(3) . . . . ?
B8B B3B C1B B5B -2.9(5) . . . . ?
B8B B3B C1B B6B 65.3(4) . . . . ?
B8B B3B C1B C2B 97.4(4) . . . . ?
B8B B3B C1B C13B -156.2(3) . . . . ?
B8B B3B C2B B6B -65.7(4) . . . . ?
B8B B3B C2B B7B 39.8(3) . . . . ?
B8B B3B C2B B11B 3.5(5) . . . . ?
B8B B3B C2B C1B -98.8(4) . . . . ?
B8B B4B B5B B6B 62.3(4) . . . . ?
B8B B4B B5B B9B -38.2(3) . . . . ?
B8B B4B B5B B10B -0.9(4) . . . . ?
B8B B4B B5B C1B 97.4(4) . . . . ?
B8B B4B B9B B5B 137.1(4) . . . . ?
B8B B4B B9B B10B 99.8(4) . . . . ?
B8B B4B B9B B12B 36.9(4) . . . . ?
B8B B4B C1B B3B 40.3(3) . . . . ?
B8B B4B C1B B5B -101.4(4) . . . . ?
B8B B4B C1B B6B -64.3(4) . . . . ?
B8B B4B C1B C2B 1.1(4) . . . . ?
B8B B4B C1B C13B 147.6(4) . . . . ?
B8B B7B B11B B6B -63.8(4) . . . . ?
B8B B7B B11B B10B -0.6(5) . . . . ?
B8B B7B B11B B12B 37.3(3) . . . . ?
B8B B7B B11B C2B -97.0(4) . . . . ?
B8B B7B B12B B9B -37.1(4) . . . . ?
B8B B7B B12B B10B -100.5(4) . . . . ?
B8B B7B B12B B11B -138.3(4) . . . . ?
B8B B7B C2B B3B -40.3(4) . . . . ?
B8B B7B C2B B6B 65.8(5) . . . . ?
B8B B7B C2B B11B 102.1(4) . . . . ?
B8B B7B C2B C1B -2.0(5) . . . . ?
B8B B9B B10B B5B 100.2(4) . . . . ?
B8B B9B B10B B6B 63.6(4) . . . . ?
B8B B9B B10B B11B -0.1(4) . . . . ?
B8B B9B B10B B12B -37.1(3) . . . . ?
B8B B9B B12B B7B 37.1(4) . . . . ?
B8B B9B B12B B10B 138.1(4) . . . . ?
B8B B9B B12B B11B 100.8(4) . . . . ?
B9B B4B B5B B6B 100.5(3) . . . . ?
B9B B4B B5B B10B 37.3(3) . . . . ?
B9B B4B B5B C1B 135.5(3) . . . . ?
B9B B4B B8B B3B -138.5(4) . . . . ?
B9B B4B B8B B7B -101.2(4) . . . . ?
B9B B4B B8B B12B -37.6(4) . . . . ?
B9B B4B C1B B3B 102.8(4) . . . . ?
B9B B4B C1B B5B -38.9(3) . . . . ?
B9B B4B C1B B6B -1.9(4) . . . . ?
B9B B4B C1B C2B 63.6(4) . . . . ?
B9B B4B C1B C13B -149.9(3) . . . . ?
B9B B5B B6B B10B -36.7(3) . . . . ?
B9B B5B B6B B11B 1.3(4) . . . . ?
B9B B5B B6B C1B 98.5(3) . . . . ?
B9B B5B B6B C2B 63.0(4) . . . . ?
B9B B5B B10B B6B 139.0(4) . . . . ?
B9B B5B B10B B11B 101.0(4) . . . . ?
B9B B5B B10B B12B 38.3(3) . . . . ?
B9B B5B C1B B3B 2.4(4) . . . . ?
B9B B5B C1B B4B 39.2(3) . . . . ?
B9B B5B C1B B6B -102.0(3) . . . . ?
B9B B5B C1B C2B -64.0(4) . . . . ?
B9B B5B C1B C13B 154.9(3) . . . . ?
B9B B8B B12B B7B -138.4(4) . . . . ?
B9B B8B B12B B10B -37.4(3) . . . . ?
B9B B8B B12B B11B -101.0(4) . . . . ?
B9B B10B B11B B6B 100.8(3) . . . . ?
B9B B10B B11B B7B 0.5(4) . . . . ?
B9B B10B B11B B12B -37.5(3) . . . . ?
B9B B10B B11B C2B 61.8(4) . . . . ?
B9B B10B B12B B7B 100.6(4) . . . . ?
B9B B10B B12B B8B 37.3(4) . . . . ?
B9B B10B B12B B11B 138.4(4) . . . . ?
B10B B5B B6B B11B 38.0(3) . . . . ?
B10B B5B B6B C1B 135.2(3) . . . . ?
B10B B5B B6B C2B 99.7(3) . . . . ?
B10B B5B B9B B4B -138.4(4) . . . . ?
B10B B5B B9B B8B -100.5(4) . . . . ?
B10B B5B B9B B12B -37.8(3) . . . . ?
B10B B5B C1B B3B 65.1(4) . . . . ?
B10B B5B C1B B4B 102.0(4) . . . . ?
B10B B5B C1B B6B -39.2(3) . . . . ?
B10B B5B C1B C2B -1.2(4) . . . . ?
B10B B5B C1B C13B -142.4(3) . . . . ?
B10B B6B B11B B7B 101.3(4) . . . . ?
B10B B6B B11B B12B 37.5(4) . . . . ?
B10B B6B B11B C2B 134.5(4) . . . . ?
B10B B6B C1B B3B -66.1(4) . . . . ?
B10B B6B C1B B4B 2.3(4) . . . . ?
B10B B6B C1B B5B 39.6(3) . . . . ?
B10B B6B C1B C2B -98.6(3) . . . . ?
B10B B6B C1B C13B 153.6(3) . . . . ?
B10B B6B C2B B3B 66.0(4) . . . . ?
B10B B6B C2B B7B -3.6(4) . . . . ?
B10B B6B C2B B11B -39.9(3) . . . . ?
B10B B6B C2B C1B 98.7(3) . . . . ?
B10B B9B B12B B7B -101.0(4) . . . . ?
B10B B9B B12B B8B -138.1(4) . . . . ?
B10B B9B B12B B11B -37.3(4) . . . . ?
B10B B11B B12B B7B 137.8(3) . . . . ?
B10B B11B B12B B8B 100.6(4) . . . . ?
B10B B11B B12B B9B 37.3(4) . . . . ?
B10B B11B C2B B3B -66.2(4) . . . . ?
B10B B11B C2B B6B 39.6(3) . . . . ?
B10B B11B C2B B7B -102.8(4) . . . . ?
B10B B11B C2B C1B 0.6(5) . . . . ?
B11B B6B B10B B5B -137.6(4) . . . . ?
B11B B6B B10B B9B -101.0(4) . . . . ?
B11B B6B B10B B12B -37.0(3) . . . . ?
B11B B6B C1B B3B -3.6(4) . . . . ?
B11B B6B C1B B4B 64.8(4) . . . . ?
B11B B6B C1B B5B 102.2(3) . . . . ?
B11B B6B C1B C2B -36.1(3) . . . . ?
B11B B6B C1B C13B -143.8(3) . . . . ?
B11B B6B C2B B3B 105.9(4) . . . . ?
B11B B6B C2B B7B 36.2(4) . . . . ?
B11B B6B C2B C1B 138.6(3) . . . . ?
B11B B7B B8B B3B 101.5(4) . . . . ?
B11B B7B B8B B4B 64.4(5) . . . . ?
B11B B7B B8B B9B 0.6(5) . . . . ?
B11B B7B B8B B12B -37.0(3) . . . . ?
B11B B7B B12B B8B 138.3(4) . . . . ?
B11B B7B B12B B9B 101.2(4) . . . . ?
B11B B7B B12B B10B 37.8(3) . . . . ?
B11B B7B C2B B3B -142.4(4) . . . . ?
B11B B7B C2B B6B -36.3(3) . . . . ?
B11B B7B C2B C1B -104.1(4) . . . . ?
B11B B10B B12B B7B -37.8(4) . . . . ?
B11B B10B B12B B8B -101.1(4) . . . . ?
B11B B10B B12B B9B -138.4(4) . . . . ?
B12B B7B B8B B3B 138.5(4) . . . . ?
B12B B7B B8B B4B 101.4(4) . . . . ?
B12B B7B B8B B9B 37.6(3) . . . . ?
B12B B7B B11B B6B -101.1(4) . . . . ?
B12B B7B B11B B10B -37.9(3) . . . . ?
B12B B7B B11B C2B -134.3(3) . . . . ?
B12B B7B C2B B3B -102.7(4) . . . . ?
B12B B7B C2B B6B 3.4(5) . . . . ?
B12B B7B C2B B11B 39.6(3) . . . . ?
B12B B7B C2B C1B -64.4(4) . . . . ?
B12B B8B B9B B4B 138.4(4) . . . . ?
B12B B8B B9B B5B 100.4(4) . . . . ?
B12B B8B B9B B10B 37.1(3) . . . . ?
B12B B9B B10B B5B 137.3(4) . . . . ?
B12B B9B B10B B6B 100.7(4) . . . . ?
B12B B9B B10B B11B 37.0(3) . . . . ?
B12B B10B B11B B6B 138.3(4) . . . . ?
B12B B10B B11B B7B 37.9(3) . . . . ?
B12B B10B B11B C2B 99.3(4) . . . . ?
B12B B11B C2B B3B -3.5(5) . . . . ?
B12B B11B C2B B6B 102.3(4) . . . . ?
B12B B11B C2B B7B -40.1(3) . . . . ?
B12B B11B C2B C1B 63.3(4) . . . . ?
C1 C18B C19B C20B -179.7(4) . . . . ?
C1 C18B C19B N21B 0.1(4) . . . . ?
C1 N15B N21B C19B 0.6(4) . . . . ?
C1 N15B N21B Cu1B -171.4(2) . . . . ?
C1B B3B B4B B5B -33.5(3) . . . . ?
C1B B3B B4B B8B -134.1(4) . . . . ?
C1B B3B B4B B9B -96.8(4) . . . . ?
C1B B3B B7B B8B 98.4(4) . . . . ?
C1B B3B B7B B11B -1.9(5) . . . . ?
C1B B3B B7B B12B 61.1(5) . . . . ?
C1B B3B B7B C2B -35.4(3) . . . . ?
C1B B3B B8B B4B 39.5(3) . . . . ?
C1B B3B B8B B7B -99.1(4) . . . . ?
C1B B3B B8B B9B 2.2(5) . . . . ?
C1B B3B B8B B12B -61.9(5) . . . . ?
C1B B3B C2B B6B 33.1(3) . . . . ?
C1B B3B C2B B7B 138.6(3) . . . . ?
C1B B3B C2B B11B 102.3(3) . . . . ?
C1B B4B B5B B6B -35.1(3) . . . . ?
C1B B4B B5B B9B -135.5(3) . . . . ?
C1B B4B B5B B10B -98.3(3) . . . . ?
C1B B4B B8B B3B -39.6(3) . . . . ?
C1B B4B B8B B7B -2.3(5) . . . . ?
C1B B4B B8B B9B 98.9(4) . . . . ?
C1B B4B B8B B12B 61.3(5) . . . . ?
C1B B4B B9B B5B 38.0(3) . . . . ?
C1B B4B B9B B8B -99.1(4) . . . . ?
C1B B4B B9B B10B 0.7(5) . . . . ?
C1B B4B B9B B12B -62.2(4) . . . . ?
C1B B5B B6B B10B -135.2(3) . . . . ?
C1B B5B B6B B11B -97.2(3) . . . . ?
C1B B5B B6B C2B -35.5(3) . . . . ?
C1B B5B B9B B4B -38.7(3) . . . . ?
C1B B5B B9B B8B -0.8(4) . . . . ?
C1B B5B B9B B10B 99.7(3) . . . . ?
C1B B5B B9B B12B 62.0(4) . . . . ?
C1B B5B B10B B6B 39.5(3) . . . . ?
C1B B5B B10B B9B -99.5(4) . . . . ?
C1B B5B B10B B11B 1.6(5) . . . . ?
C1B B5B B10B B12B -61.2(4) . . . . ?
C1B B6B B10B B5B -38.3(3) . . . . ?
C1B B6B B10B B9B -1.7(4) . . . . ?
C1B B6B B10B B11B 99.3(3) . . . . ?
C1B B6B B10B B12B 62.3(4) . . . . ?
C1B B6B B11B B7B 2.2(4) . . . . ?
C1B B6B B11B B10B -99.1(3) . . . . ?
C1B B6B B11B B12B -61.6(4) . . . . ?
C1B B6B B11B C2B 35.4(3) . . . . ?
C1B B6B C2B B3B -32.7(3) . . . . ?
C1B B6B C2B B7B -102.4(4) . . . . ?
C1B B6B C2B B11B -138.6(3) . . . . ?
C1B C13B C14B N15B 166.7(3) . . . . ?
C2B B3B B4B B5B 2.9(4) . . . . ?
C2B B3B B4B B8B -97.7(4) . . . . ?
C2B B3B B4B B9B -60.4(4) . . . . ?
C2B B3B B4B C1B 36.4(3) . . . . ?
C2B B3B B7B B8B 133.9(4) . . . . ?
C2B B3B B7B B11B 33.5(3) . . . . ?
C2B B3B B7B B12B 96.6(4) . . . . ?
C2B B3B B8B B4B 99.4(3) . . . . ?
C2B B3B B8B B7B -39.2(3) . . . . ?
C2B B3B B8B B9B 62.2(4) . . . . ?
C2B B3B B8B B12B -2.0(5) . . . . ?
C2B B3B C1B B4B -137.4(3) . . . . ?
C2B B3B C1B B5B -100.3(3) . . . . ?
C2B B3B C1B B6B -32.2(3) . . . . ?
C2B B3B C1B C13B 106.3(3) . . . . ?
C2B B6B B10B B5B -98.2(3) . . . . ?
C2B B6B B10B B9B -61.6(4) . . . . ?
C2B B6B B10B B11B 39.4(3) . . . . ?
C2B B6B B10B B12B 2.3(4) . . . . ?
C2B B6B B11B B7B -33.2(3) . . . . ?
C2B B6B B11B B10B -134.5(4) . . . . ?
C2B B6B B11B B12B -97.0(4) . . . . ?
C2B B6B C1B B3B 32.5(3) . . . . ?
C2B B6B C1B B4B 100.9(3) . . . . ?
C2B B6B C1B B5B 138.2(3) . . . . ?
C2B B6B C1B C13B -107.8(3) . . . . ?
C2B B7B B8B B3B 39.6(3) . . . . ?
C2B B7B B8B B4B 2.6(5) . . . . ?
C2B B7B B8B B9B -61.2(5) . . . . ?
C2B B7B B8B B12B -98.8(4) . . . . ?
C2B B7B B11B B6B 33.2(3) . . . . ?
C2B B7B B11B B10B 96.4(3) . . . . ?
C2B B7B B11B B12B 134.3(3) . . . . ?
C2B B7B B12B B8B 98.8(4) . . . . ?
C2B B7B B12B B9B 61.7(5) . . . . ?
C2B B7B B12B B10B -1.7(5) . . . . ?
C2B B7B B12B B11B -39.4(3) . . . . ?
C2B B11B B12B B7B 39.3(3) . . . . ?
C2B B11B B12B B8B 2.0(5) . . . . ?
C2B B11B B12B B9B -61.3(5) . . . . ?
C2B B11B B12B B10B -98.6(3) . . . . ?
C2B C1B C13B C14B 148.5(3) . . . . ?
C6 C1 C18B C19B 179.4(4) . . . . ?
C6 C1 N15B C14B -0.5(6) . . . . ?
C6 C1 N15B N21B -179.8(3) . . . . ?
C13B C1B C2B B3B -109.7(3) . . . . ?
C13B C1B C2B B6B 104.6(3) . . . . ?
C13B C1B C2B B7B -148.9(3) . . . . ?
C13B C1B C2B B11B 143.7(3) . . . . ?
C13B C14B N15B C1 92.4(4) . . . . ?
C13B C14B N15B N21B -88.3(4) . . . . ?
C14B N15B N21B C19B -178.8(3) . . . . ?
C14B N15B N21B Cu1B 9.1(4) . . . . ?
C18B C1 N15B C14B 178.8(3) . . . . ?
C18B C1 N15B N21B -0.5(4) . . . . ?
C18B C19B N21B Cu1B 171.2(2) . . . . ?
C18B C19B N21B N15B -0.4(4) . . . . ?
C20B C19B N21B Cu1B -8.9(5) . . . . ?
C20B C19B N21B N15B 179.4(3) . . . . ?
N15B C1 C18B C19B 0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_JS358
_database_code_depnum_ccdc_archive 'CCDC 2050924'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos,IACT,CSIC
Spain
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H64 B20 Cu4 I4 N8, 1[C2H3N]'
_chemical_formula_sum            'C34 H67 B20 Cu4 I4 N9'
_chemical_formula_weight         1579.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3779(13)
_cell_length_b                   19.272(2)
_cell_length_c                   23.825(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.679(2)
_cell_angle_gamma                90
_cell_volume                     6055.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.105
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1761 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.5278.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8275
_reflns_number_total             13904
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+11.8398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C22(H22A,H22B), C23(H23A,H23B), C43(H43A,
 H43B), C44(H44A,H44B), C52(H52A,H52B), C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C27(H27), C48(H48), C57(H57)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C29(H29A,H29B,
 H29C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C59(H59A,
 H59B,H59C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), B33(H33), B34(H34), B35(H35), B36(H36), B37(H37), B38(H38), B39(H39),
  B40(H40), B41(H41), B42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.6622(5) 0.4345(4) 0.7068(3) 0.0485(16) Uani 1 1 d . . . . .
H3 H 0.594214 0.466369 0.693147 0.058 Uiso 1 1 calc R U . . .
B4 B 0.6658(5) 0.3445(4) 0.6912(3) 0.0573(18) Uani 1 1 d . . . . .
H4 H 0.600201 0.317335 0.666870 0.069 Uiso 1 1 calc R U . . .
B5 B 0.7462(6) 0.3041(4) 0.7492(3) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.732607 0.250740 0.762528 0.079 Uiso 1 1 calc R U . . .
B6 B 0.7923(5) 0.3687(4) 0.7994(3) 0.0570(18) Uani 1 1 d . . . . .
H6 H 0.808244 0.357785 0.845351 0.068 Uiso 1 1 calc R U . . .
B7 B 0.7845(5) 0.4677(4) 0.7099(3) 0.0575(19) Uani 1 1 d . . . . .
H7 H 0.796460 0.521717 0.697564 0.069 Uiso 1 1 calc R U . . .
B8 B 0.7387(5) 0.4030(4) 0.6587(3) 0.0590(19) Uani 1 1 d . . . . .
H8 H 0.721213 0.414042 0.612785 0.071 Uiso 1 1 calc R U . . .
B9 B 0.7921(6) 0.3228(4) 0.6850(3) 0.066(2) Uani 1 1 d . . . . .
H9 H 0.809572 0.281475 0.656380 0.079 Uiso 1 1 calc R U . . .
B10 B 0.8699(6) 0.3386(4) 0.7514(3) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.938350 0.307498 0.766046 0.079 Uiso 1 1 calc R U . . .
B11 B 0.8654(5) 0.4273(4) 0.7661(3) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.930607 0.454962 0.790360 0.073 Uiso 1 1 calc R U . . .
B12 B 0.8646(5) 0.3990(4) 0.6964(4) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.929848 0.407701 0.674718 0.084 Uiso 1 1 calc R U . . .
B33 B -0.0046(6) 0.5925(3) 0.5331(3) 0.0576(18) Uani 1 1 d . . . . .
H33 H -0.002732 0.565973 0.492419 0.069 Uiso 1 1 calc R U . . .
B34 B -0.1084(5) 0.6417(4) 0.5434(3) 0.0533(17) Uani 1 1 d . . . . .
H34 H -0.174995 0.646464 0.509605 0.064 Uiso 1 1 calc R U . . .
B35 B -0.0644(6) 0.7124(4) 0.5883(3) 0.0596(19) Uani 1 1 d . . . . .
H35 H -0.102193 0.763233 0.584087 0.072 Uiso 1 1 calc R U . . .
B36 B 0.0691(6) 0.7038(4) 0.6062(3) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.119146 0.749329 0.613902 0.076 Uiso 1 1 calc R U . . .
B37 B 0.0499(6) 0.5566(4) 0.5991(4) 0.073(2) Uani 1 1 d . . . . .
H37 H 0.086782 0.505359 0.602172 0.088 Uiso 1 1 calc R U . . .
B38 B -0.0807(6) 0.5639(4) 0.5827(3) 0.063(2) Uani 1 1 d . . . . .
H38 H -0.129171 0.517508 0.575519 0.075 Uiso 1 1 calc R U . . .
B39 B -0.1202(6) 0.6388(4) 0.6162(3) 0.0563(18) Uani 1 1 d . . . . .
H39 H -0.194248 0.641688 0.630345 0.068 Uiso 1 1 calc R U . . .
B40 B -0.0073(8) 0.6772(5) 0.6547(3) 0.083(3) Uani 1 1 d . . . . .
H40 H -0.007982 0.705403 0.694735 0.100 Uiso 1 1 calc R U . . .
B41 B 0.0972(6) 0.6256(6) 0.6431(3) 0.087(3) Uani 1 1 d . . . . .
H41 H 0.166405 0.619689 0.674994 0.105 Uiso 1 1 calc R U . . .
B42 B -0.0177(6) 0.5870(5) 0.6514(4) 0.076(3) Uani 1 1 d . . . . .
H42 H -0.024839 0.556667 0.689641 0.091 Uiso 1 1 calc R U . . .
C1 C 0.6722(4) 0.3736(3) 0.7600(2) 0.0462(13) Uani 1 1 d . . . . .
C2 C 0.7428(4) 0.4452(3) 0.7707(2) 0.0429(13) Uani 1 1 d . . . . .
C13 C 0.5835(4) 0.3691(3) 0.7925(2) 0.0580(16) Uani 1 1 d . . . . .
H13A H 0.608148 0.351870 0.830558 0.070 Uiso 1 1 calc R U . . .
H13B H 0.556903 0.415435 0.796174 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4979(4) 0.3227(3) 0.7645(2) 0.0463(13) Uani 1 1 d . . . . .
H14A H 0.482492 0.333464 0.724230 0.056 Uiso 1 1 calc R U . . .
H14B H 0.519793 0.274692 0.768339 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3737(5) 0.2932(3) 0.8293(2) 0.0564(15) Uani 1 1 d . . . . .
C17 C 0.4329(7) 0.2354(4) 0.8598(3) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.453871 0.204117 0.832670 0.145 Uiso 1 1 calc R U . . .
H17B H 0.391421 0.210904 0.882493 0.145 Uiso 1 1 calc R U . . .
H17C H 0.491533 0.253672 0.884061 0.145 Uiso 1 1 calc R U . . .
C18 C 0.2819(6) 0.3206(3) 0.8348(3) 0.0672(19) Uani 1 1 d . . . . .
H18 H 0.239275 0.305253 0.859248 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2642(5) 0.3756(3) 0.7971(2) 0.0546(15) Uani 1 1 d . . . . .
C20 C 0.1757(5) 0.4248(4) 0.7859(3) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.173574 0.452373 0.819217 0.130 Uiso 1 1 calc R U . . .
H20B H 0.113900 0.398853 0.776645 0.130 Uiso 1 1 calc R U . . .
H20C H 0.183279 0.454635 0.754579 0.130 Uiso 1 1 calc R U . . .
C22 C 0.7124(4) 0.4985(3) 0.8119(2) 0.0506(14) Uani 1 1 d . . . . .
H22A H 0.655481 0.525140 0.792367 0.061 Uiso 1 1 calc R U . . .
H22B H 0.689881 0.474228 0.843172 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7968(4) 0.5482(3) 0.8360(3) 0.0526(15) Uani 1 1 d . . . . .
H23A H 0.849757 0.523103 0.860608 0.063 Uiso 1 1 calc R U . . .
H23B H 0.826049 0.568338 0.805110 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7073(5) 0.6604(3) 0.8474(3) 0.0626(18) Uani 1 1 d . . . . .
C26 C 0.6954(6) 0.6795(4) 0.7860(3) 0.092(3) Uani 1 1 d . . . . .
H26A H 0.757796 0.670948 0.772359 0.138 Uiso 1 1 calc R U . . .
H26B H 0.678366 0.727857 0.781521 0.138 Uiso 1 1 calc R U . . .
H26C H 0.642259 0.652192 0.764544 0.138 Uiso 1 1 calc R U . . .
C27 C 0.6747(5) 0.6918(4) 0.8922(3) 0.075(2) Uani 1 1 d . . . . .
H27 H 0.637339 0.732574 0.891103 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7076(5) 0.6517(4) 0.9396(3) 0.0686(18) Uani 1 1 d . . . . .
C29 C 0.6911(7) 0.6631(5) 1.0002(4) 0.116(3) Uani 1 1 d . . . . .
H29A H 0.623532 0.649277 1.003707 0.174 Uiso 1 1 calc R U . . .
H29B H 0.700334 0.711348 1.009710 0.174 Uiso 1 1 calc R U . . .
H29C H 0.739112 0.635953 1.025601 0.174 Uiso 1 1 calc R U . . .
C31 C 0.0060(4) 0.6804(2) 0.5415(2) 0.0374(11) Uani 1 1 d . . . . .
C32 C 0.0987(4) 0.6292(3) 0.5729(2) 0.0522(15) Uani 1 1 d . . . . .
C43 C 0.0278(4) 0.7212(3) 0.4899(2) 0.0471(13) Uani 1 1 d . . . . .
H43A H 0.088035 0.749197 0.501316 0.057 Uiso 1 1 calc R U . . .
H43B H 0.041995 0.688767 0.461143 0.057 Uiso 1 1 calc R U . . .
C44 C -0.0589(4) 0.7684(3) 0.4637(2) 0.0386(12) Uani 1 1 d . . . . .
H44A H -0.121900 0.742493 0.457109 0.046 Uiso 1 1 calc R U . . .
H44B H -0.066149 0.806262 0.489606 0.046 Uiso 1 1 calc R U . . .
C46 C -0.0546(4) 0.7642(3) 0.3593(2) 0.0493(14) Uani 1 1 d . . . . .
C47 C -0.1131(5) 0.6980(3) 0.3485(3) 0.076(2) Uani 1 1 d . . . . .
H47A H -0.071609 0.659837 0.364456 0.114 Uiso 1 1 calc R U . . .
H47B H -0.132586 0.691212 0.308237 0.114 Uiso 1 1 calc R U . . .
H47C H -0.172734 0.700368 0.365936 0.114 Uiso 1 1 calc R U . . .
C48 C -0.0074(5) 0.8032(3) 0.3244(2) 0.0626(17) Uani 1 1 d . . . . .
H48 H -0.006769 0.795161 0.285944 0.075 Uiso 1 1 calc R U . . .
C49 C 0.0396(5) 0.8574(3) 0.3567(2) 0.0549(15) Uani 1 1 d . . . . .
C50 C 0.1065(7) 0.9133(4) 0.3395(3) 0.089(2) Uani 1 1 d . . . . .
H50A H 0.066697 0.953956 0.328318 0.133 Uiso 1 1 calc R U . . .
H50B H 0.136978 0.897351 0.308123 0.133 Uiso 1 1 calc R U . . .
H50C H 0.158676 0.924291 0.371086 0.133 Uiso 1 1 calc R U . . .
C52 C 0.1989(5) 0.6213(3) 0.5460(3) 0.0589(16) Uani 1 1 d . . . . .
H52A H 0.224153 0.574197 0.552026 0.071 Uiso 1 1 calc R U . . .
H52B H 0.182602 0.628948 0.505217 0.071 Uiso 1 1 calc R U . . .
C53 C 0.2797(5) 0.6705(3) 0.5707(3) 0.0626(17) Uani 1 1 d . . . . .
H53A H 0.260315 0.717658 0.559584 0.075 Uiso 1 1 calc R U . . .
H53B H 0.291012 0.667730 0.611977 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4102(5) 0.6766(3) 0.5045(2) 0.0507(14) Uani 1 1 d . . . . .
C56 C 0.3604(7) 0.7330(4) 0.4675(3) 0.090(3) Uani 1 1 d . . . . .
H56A H 0.291088 0.720735 0.453817 0.135 Uiso 1 1 calc R U . . .
H56B H 0.395273 0.739490 0.435835 0.135 Uiso 1 1 calc R U . . .
H56C H 0.362780 0.775234 0.489071 0.135 Uiso 1 1 calc R U . . .
C57 C 0.4977(5) 0.6425(3) 0.5034(2) 0.0539(15) Uani 1 1 d . . . . .
H57 H 0.542238 0.649881 0.477957 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5091(4) 0.5945(3) 0.5471(2) 0.0464(13) Uani 1 1 d . . . . .
C59 C 0.5910(5) 0.5421(4) 0.5641(3) 0.0728(19) Uani 1 1 d . . . . .
H59A H 0.640483 0.560644 0.594279 0.109 Uiso 1 1 calc R U . . .
H59B H 0.622954 0.531297 0.532028 0.109 Uiso 1 1 calc R U . . .
H59C H 0.562141 0.500668 0.577107 0.109 Uiso 1 1 calc R U . . .
Cu1 Cu 0.36076(6) 0.45395(4) 0.71274(3) 0.0560(2) Uani 1 1 d . . . . .
Cu2 Cu 0.39992(6) 0.54054(4) 0.63799(3) 0.0603(2) Uani 1 1 d . . . . .
Cu3 Cu 0.06219(7) 0.91926(4) 0.47455(3) 0.0665(2) Uani 1 1 d . . . . .
Cu4 Cu 0.17169(8) 1.02237(5) 0.52517(4) 0.0892(3) Uani 1 1 d . . . . .
I1 I 0.33230(4) 0.41849(2) 0.60805(2) 0.06755(14) Uani 1 1 d . . . . .
I2 I 0.41248(4) 0.58017(2) 0.74070(2) 0.07009(15) Uani 1 1 d . . . . .
I3 I 0.25132(4) 0.90188(2) 0.52521(2) 0.07371(16) Uani 1 1 d . . . . .
I4 I 0.04006(3) 1.06055(2) 0.43766(2) 0.05112(12) Uani 1 1 d . . . . .
N15 N 0.4080(3) 0.3310(2) 0.78927(17) 0.0415(10) Uani 1 1 d . . . . .
N21 N 0.3408(3) 0.3828(2) 0.76900(18) 0.0454(11) Uani 1 1 d . . . . .
N24 N 0.7575(3) 0.6028(2) 0.8680(2) 0.0517(12) Uani 1 1 d . . . . .
N30 N 0.7575(4) 0.5966(3) 0.9254(2) 0.0596(14) Uani 1 1 d . . . . .
N45 N -0.0376(3) 0.7958(2) 0.41044(16) 0.0365(9) Uani 1 1 d . . . . .
N51 N 0.0214(3) 0.8533(2) 0.41004(17) 0.0446(11) Uani 1 1 d . . . . .
N54 N 0.3727(3) 0.6507(3) 0.5488(2) 0.0555(13) Uani 1 1 d . . . . .
N60 N 0.4323(3) 0.5981(2) 0.57462(19) 0.0495(11) Uani 1 1 d . . . . .


_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
B3 H3 1.1000 . ?
B3 B4 1.777(10) . ?
B3 B7 1.747(9) . ?
B3 B8 1.768(10) . ?
B3 C1 1.716(8) . ?
B3 C2 1.723(8) . ?
B4 H4 1.1000 . ?
B4 B5 1.780(10) . ?
B4 B8 1.754(10) . ?
B4 B9 1.770(10) . ?
B4 C1 1.721(8) . ?
B5 H5 1.1000 . ?
B5 B6 1.765(10) . ?
B5 B9 1.777(11) . ?
B5 B10 1.776(11) . ?
B5 C1 1.712(9) . ?
B6 H6 1.1000 . ?
B6 B10 1.766(11) . ?
B6 B11 1.768(11) . ?
B6 C1 1.722(8) . ?
B6 C2 1.711(8) . ?
B7 H7 1.1000 . ?
B7 B8 1.780(11) . ?
B7 B11 1.755(10) . ?
B7 B12 1.767(10) . ?
B7 C2 1.694(9) . ?
B8 H8 1.1000 . ?
B8 B9 1.772(10) . ?
B8 B12 1.773(10) . ?
B9 H9 1.1000 . ?
B9 B10 1.768(11) . ?
B9 B12 1.755(12) . ?
B10 H10 1.1000 . ?
B10 B11 1.749(11) . ?
B10 B12 1.746(11) . ?
B11 H11 1.1000 . ?
B11 B12 1.745(12) . ?
B11 C2 1.697(8) . ?
B12 H12 1.1000 . ?
B33 H33 1.1000 . ?
B33 B34 1.733(10) . ?
B33 B37 1.760(11) . ?
B33 B38 1.772(11) . ?
B33 C31 1.710(8) . ?
B33 C32 1.693(9) . ?
B34 H34 1.1000 . ?
B34 B35 1.769(10) . ?
B34 B38 1.774(10) . ?
B34 B39 1.768(10) . ?
B34 C31 1.710(8) . ?
B35 H35 1.1000 . ?
B35 B36 1.773(11) . ?
B35 B39 1.782(9) . ?
B35 B40 1.772(12) . ?
B35 C31 1.691(8) . ?
B36 H36 1.1000 . ?
B36 B40 1.743(10) . ?
B36 B41 1.754(12) . ?
B36 C31 1.691(8) . ?
B36 C32 1.721(10) . ?
B37 H37 1.1000 . ?
B37 B38 1.732(11) . ?
B37 B41 1.745(13) . ?
B37 B42 1.759(13) . ?
B37 C32 1.706(9) . ?
B38 H38 1.1000 . ?
B38 B39 1.774(10) . ?
B38 B42 1.769(11) . ?
B39 H39 1.1000 . ?
B39 B40 1.789(11) . ?
B39 B42 1.788(11) . ?
B40 H40 1.1000 . ?
B40 B41 1.775(14) . ?
B40 B42 1.744(12) . ?
B41 H41 1.1000 . ?
B41 B42 1.748(11) . ?
B41 C32 1.678(10) . ?
B42 H42 1.1000 . ?
C1 C2 1.668(7) . ?
C1 C13 1.524(8) . ?
C2 C22 1.523(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 N15 1.435(6) . ?
C16 C17 1.485(9) . ?
C16 C18 1.362(9) . ?
C16 N15 1.342(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.383(8) . ?
C19 C20 1.505(9) . ?
C19 N21 1.323(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N24 1.449(7) . ?
C25 C26 1.492(9) . ?
C25 C27 1.361(9) . ?
C25 N24 1.346(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.377(9) . ?
C28 C29 1.513(10) . ?
C28 N30 1.328(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.662(7) . ?
C31 C43 1.527(7) . ?
C32 C52 1.588(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.522(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 N45 1.447(6) . ?
C46 C47 1.496(8) . ?
C46 C48 1.354(8) . ?
C46 N45 1.347(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.384(8) . ?
C49 C50 1.501(9) . ?
C49 N51 1.337(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.484(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 N54 1.478(8) . ?
C55 C56 1.484(8) . ?
C55 C57 1.346(8) . ?
C55 N54 1.340(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.381(8) . ?
C58 C59 1.495(8) . ?
C58 N60 1.311(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
Cu1 Cu2 2.5583(10) . ?
Cu1 I1 2.5523(9) . ?
Cu1 I2 2.5853(9) . ?
Cu1 N21 1.966(4) . ?
Cu2 I1 2.5772(9) . ?
Cu2 I2 2.5421(10) . ?
Cu2 N60 1.979(4) . ?
Cu3 Cu4 2.6373(12) . ?
Cu3 I3 2.6351(10) . ?
Cu3 I4 2.8614(9) . ?
Cu3 I4 2.7128(9) 3_576 ?
Cu3 N51 1.998(4) . ?
Cu4 I3 2.5547(10) . ?
Cu4 I4 2.5991(10) . ?
Cu4 N30 1.987(5) 2_656 ?
N15 N21 1.376(6) . ?
N24 N30 1.375(7) . ?
N45 N51 1.361(6) . ?
N54 N60 1.371(6) . ?

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
B4 B3 H3 122.3 . . ?
B7 B3 H3 122.0 . . ?
B7 B3 B4 107.9(5) . . ?
B7 B3 B8 60.8(4) . . ?
B8 B3 H3 122.6 . . ?
B8 B3 B4 59.3(4) . . ?
C1 B3 H3 123.9 . . ?
C1 B3 B4 59.0(4) . . ?
C1 B3 B7 105.3(4) . . ?
C1 B3 B8 105.2(5) . . ?
C1 B3 C2 58.0(3) . . ?
C2 B3 H3 123.9 . . ?
C2 B3 B4 105.4(4) . . ?
C2 B3 B7 58.4(4) . . ?
C2 B3 B8 105.6(4) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 107.4(5) . . ?
B5 B4 H4 121.7 . . ?
B8 B4 B3 60.1(4) . . ?
B8 B4 H4 121.7 . . ?
B8 B4 B5 108.4(5) . . ?
B8 B4 B9 60.4(4) . . ?
B9 B4 B3 107.9(5) . . ?
B9 B4 H4 122.2 . . ?
B9 B4 B5 60.1(4) . . ?
C1 B4 B3 58.8(3) . . ?
C1 B4 H4 124.4 . . ?
C1 B4 B5 58.5(4) . . ?
C1 B4 B8 105.6(5) . . ?
C1 B4 B9 105.2(5) . . ?
B4 B5 H5 121.7 . . ?
B6 B5 B4 108.3(5) . . ?
B6 B5 H5 121.3 . . ?
B6 B5 B9 107.9(6) . . ?
B6 B5 B10 59.8(4) . . ?
B9 B5 B4 59.7(4) . . ?
B9 B5 H5 122.5 . . ?
B10 B5 B4 107.4(5) . . ?
B10 B5 H5 122.7 . . ?
B10 B5 B9 59.7(4) . . ?
C1 B5 B4 59.0(4) . . ?
C1 B5 H5 124.0 . . ?
C1 B5 B6 59.4(4) . . ?
C1 B5 B9 105.2(5) . . ?
C1 B5 B10 105.2(5) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B10 60.4(4) . . ?
B5 B6 B11 107.6(5) . . ?
B10 B6 H6 123.0 . . ?
B10 B6 B11 59.3(4) . . ?
B11 B6 H6 122.7 . . ?
C1 B6 B5 58.8(4) . . ?
C1 B6 H6 124.0 . . ?
C1 B6 B10 105.2(5) . . ?
C1 B6 B11 104.8(4) . . ?
C2 B6 B5 105.6(5) . . ?
C2 B6 H6 124.0 . . ?
C2 B6 B10 104.8(5) . . ?
C2 B6 B11 58.3(3) . . ?
C2 B6 C1 58.1(3) . . ?
B3 B7 H7 120.8 . . ?
B3 B7 B8 60.2(4) . . ?
B3 B7 B11 108.8(5) . . ?
B3 B7 B12 108.1(5) . . ?
B8 B7 H7 121.9 . . ?
B11 B7 H7 121.6 . . ?
B11 B7 B8 108.0(5) . . ?
B11 B7 B12 59.4(4) . . ?
B12 B7 H7 122.8 . . ?
B12 B7 B8 60.0(4) . . ?
C2 B7 B3 60.1(3) . . ?
C2 B7 H7 123.6 . . ?
C2 B7 B8 106.3(5) . . ?
C2 B7 B11 58.9(4) . . ?
C2 B7 B12 105.0(5) . . ?
B3 B8 B7 59.0(4) . . ?
B3 B8 H8 121.9 . . ?
B3 B8 B9 108.2(5) . . ?
B3 B8 B12 106.9(5) . . ?
B4 B8 B3 60.6(4) . . ?
B4 B8 B7 107.5(5) . . ?
B4 B8 H8 121.5 . . ?
B4 B8 B9 60.2(4) . . ?
B4 B8 B12 107.4(5) . . ?
B7 B8 H8 122.4 . . ?
B9 B8 B7 107.2(5) . . ?
B9 B8 H8 121.8 . . ?
B9 B8 B12 59.3(4) . . ?
B12 B8 B7 59.6(4) . . ?
B12 B8 H8 122.5 . . ?
B4 B9 B5 60.3(4) . . ?
B4 B9 B8 59.4(4) . . ?
B4 B9 H9 121.9 . . ?
B5 B9 H9 121.8 . . ?
B8 B9 B5 107.8(5) . . ?
B8 B9 H9 121.8 . . ?
B10 B9 B4 108.2(5) . . ?
B10 B9 B5 60.1(4) . . ?
B10 B9 B8 108.0(6) . . ?
B10 B9 H9 121.7 . . ?
B12 B9 B4 107.5(5) . . ?
B12 B9 B5 107.4(6) . . ?
B12 B9 B8 60.3(4) . . ?
B12 B9 H9 122.2 . . ?
B12 B9 B10 59.4(5) . . ?
B5 B10 H10 121.9 . . ?
B6 B10 B5 59.8(4) . . ?
B6 B10 B9 108.3(5) . . ?
B6 B10 H10 121.5 . . ?
B9 B10 B5 60.2(4) . . ?
B9 B10 H10 121.6 . . ?
B11 B10 B5 108.0(5) . . ?
B11 B10 B6 60.4(4) . . ?
B11 B10 B9 108.1(5) . . ?
B11 B10 H10 121.6 . . ?
B12 B10 B5 107.8(5) . . ?
B12 B10 B6 108.2(5) . . ?
B12 B10 B9 59.9(5) . . ?
B12 B10 H10 121.8 . . ?
B12 B10 B11 59.9(5) . . ?
B6 B11 H11 121.5 . . ?
B7 B11 B6 108.0(5) . . ?
B7 B11 H11 121.3 . . ?
B10 B11 B6 60.3(4) . . ?
B10 B11 B7 108.6(5) . . ?
B10 B11 H11 121.8 . . ?
B12 B11 B6 108.1(5) . . ?
B12 B11 B7 60.6(4) . . ?
B12 B11 B10 59.9(5) . . ?
B12 B11 H11 122.0 . . ?
C2 B11 B6 59.2(4) . . ?
C2 B11 B7 58.7(3) . . ?
C2 B11 B10 106.1(5) . . ?
C2 B11 H11 123.9 . . ?
C2 B11 B12 105.9(5) . . ?
B7 B12 B8 60.4(4) . . ?
B7 B12 H12 121.6 . . ?
B8 B12 H12 121.1 . . ?
B9 B12 B7 108.6(5) . . ?
B9 B12 B8 60.3(4) . . ?
B9 B12 H12 121.1 . . ?
B10 B12 B7 108.3(6) . . ?
B10 B12 B8 109.0(5) . . ?
B10 B12 B9 60.7(5) . . ?
B10 B12 H12 121.3 . . ?
B11 B12 B7 60.0(4) . . ?
B11 B12 B8 108.8(5) . . ?
B11 B12 B9 108.9(6) . . ?
B11 B12 B10 60.2(5) . . ?
B11 B12 H12 121.4 . . ?
B34 B33 H33 121.1 . . ?
B34 B33 B37 108.1(6) . . ?
B34 B33 B38 60.8(4) . . ?
B37 B33 H33 122.5 . . ?
B37 B33 B38 58.7(4) . . ?
B38 B33 H33 122.9 . . ?
C31 B33 H33 123.3 . . ?
C31 B33 B34 59.5(4) . . ?
C31 B33 B37 105.8(5) . . ?
C31 B33 B38 106.1(5) . . ?
C32 B33 H33 123.3 . . ?
C32 B33 B34 106.8(5) . . ?
C32 B33 B37 59.2(4) . . ?
C32 B33 B38 105.3(5) . . ?
C32 B33 C31 58.5(3) . . ?
B33 B34 H34 120.7 . . ?
B33 B34 B35 108.3(5) . . ?
B33 B34 B38 60.7(4) . . ?
B33 B34 B39 109.1(5) . . ?
B35 B34 H34 121.7 . . ?
B35 B34 B38 108.3(5) . . ?
B38 B34 H34 121.8 . . ?
B39 B34 H34 121.7 . . ?
B39 B34 B35 60.5(4) . . ?
B39 B34 B38 60.1(4) . . ?
C31 B34 B33 59.5(4) . . ?
C31 B34 H34 124.2 . . ?
C31 B34 B35 58.2(3) . . ?
C31 B34 B38 106.0(5) . . ?
C31 B34 B39 105.6(5) . . ?
B34 B35 H35 122.0 . . ?
B34 B35 B36 107.1(5) . . ?
B34 B35 B39 59.7(4) . . ?
B34 B35 B40 107.1(5) . . ?
B36 B35 H35 122.3 . . ?
B36 B35 B39 107.7(5) . . ?
B39 B35 H35 121.8 . . ?
B40 B35 H35 123.0 . . ?
B40 B35 B36 58.9(5) . . ?
B40 B35 B39 60.4(4) . . ?
C31 B35 B34 59.2(3) . . ?
C31 B35 H35 124.3 . . ?
C31 B35 B36 58.4(4) . . ?
C31 B35 B39 105.8(5) . . ?
C31 B35 B40 104.2(6) . . ?
B35 B36 H36 121.7 . . ?
B40 B36 B35 60.5(5) . . ?
B40 B36 H36 122.2 . . ?
B40 B36 B41 61.0(5) . . ?
B41 B36 B35 108.9(5) . . ?
B41 B36 H36 121.9 . . ?
C31 B36 B35 58.4(4) . . ?
C31 B36 H36 124.1 . . ?
C31 B36 B40 105.5(5) . . ?
C31 B36 B41 105.1(5) . . ?
C31 B36 C32 58.3(3) . . ?
C32 B36 B35 105.5(4) . . ?
C32 B36 H36 124.3 . . ?
C32 B36 B40 105.4(5) . . ?
C32 B36 B41 57.8(5) . . ?
B33 B37 H37 121.7 . . ?
B38 B37 B33 61.0(4) . . ?
B38 B37 H37 120.8 . . ?
B38 B37 B41 108.9(6) . . ?
B38 B37 B42 60.9(5) . . ?
B41 B37 B33 106.9(5) . . ?
B41 B37 H37 122.1 . . ?
B41 B37 B42 59.8(5) . . ?
B42 B37 B33 108.4(5) . . ?
B42 B37 H37 122.0 . . ?
C32 B37 B33 58.5(4) . . ?
C32 B37 H37 124.4 . . ?
C32 B37 B38 106.5(5) . . ?
C32 B37 B41 58.2(4) . . ?
C32 B37 B42 105.0(6) . . ?
B33 B38 B34 58.5(4) . . ?
B33 B38 H38 122.6 . . ?
B33 B38 B39 107.1(5) . . ?
B34 B38 H38 122.7 . . ?
B37 B38 B33 60.3(4) . . ?
B37 B38 B34 107.5(5) . . ?
B37 B38 H38 121.0 . . ?
B37 B38 B39 109.3(6) . . ?
B37 B38 B42 60.3(5) . . ?
B39 B38 B34 59.8(4) . . ?
B39 B38 H38 121.3 . . ?
B42 B38 B33 107.5(5) . . ?
B42 B38 B34 107.4(5) . . ?
B42 B38 H38 121.7 . . ?
B42 B38 B39 60.6(5) . . ?
B34 B39 B35 59.8(4) . . ?
B34 B39 B38 60.1(4) . . ?
B34 B39 H39 122.2 . . ?
B34 B39 B40 106.4(5) . . ?
B34 B39 B42 106.8(5) . . ?
B35 B39 H39 122.0 . . ?
B35 B39 B40 59.5(4) . . ?
B35 B39 B42 106.4(5) . . ?
B38 B39 B35 107.7(5) . . ?
B38 B39 H39 122.0 . . ?
B38 B39 B40 106.1(6) . . ?
B38 B39 B42 59.5(5) . . ?
B40 B39 H39 123.3 . . ?
B42 B39 H39 122.9 . . ?
B42 B39 B40 58.4(5) . . ?
B35 B40 B39 60.1(4) . . ?
B35 B40 H40 121.4 . . ?
B35 B40 B41 108.0(5) . . ?
B36 B40 B35 60.6(4) . . ?
B36 B40 B39 108.7(5) . . ?
B36 B40 H40 121.3 . . ?
B36 B40 B41 59.8(5) . . ?
B36 B40 B42 108.4(7) . . ?
B39 B40 H40 121.3 . . ?
B41 B40 B39 108.0(6) . . ?
B41 B40 H40 122.2 . . ?
B42 B40 B35 108.8(5) . . ?
B42 B40 B39 60.8(4) . . ?
B42 B40 H40 121.3 . . ?
B42 B40 B41 59.6(5) . . ?
B36 B41 B40 59.2(5) . . ?
B36 B41 H41 121.3 . . ?
B37 B41 B36 109.2(5) . . ?
B37 B41 B40 107.7(5) . . ?
B37 B41 H41 120.9 . . ?
B37 B41 B42 60.5(5) . . ?
B40 B41 H41 123.0 . . ?
B42 B41 B36 107.7(6) . . ?
B42 B41 B40 59.3(5) . . ?
B42 B41 H41 122.1 . . ?
C32 B41 B36 60.1(4) . . ?
C32 B41 B37 59.8(5) . . ?
C32 B41 B40 105.8(5) . . ?
C32 B41 H41 122.9 . . ?
C32 B41 B42 106.8(6) . . ?
B37 B42 B38 58.8(5) . . ?
B37 B42 B39 107.4(5) . . ?
B37 B42 H42 122.4 . . ?
B38 B42 B39 59.8(4) . . ?
B38 B42 H42 122.6 . . ?
B39 B42 H42 121.3 . . ?
B40 B42 B37 108.5(6) . . ?
B40 B42 B38 108.3(5) . . ?
B40 B42 B39 60.9(5) . . ?
B40 B42 B41 61.1(5) . . ?
B40 B42 H42 120.7 . . ?
B41 B42 B37 59.7(5) . . ?
B41 B42 B38 107.1(6) . . ?
B41 B42 B39 109.2(5) . . ?
B41 B42 H42 121.4 . . ?
B3 C1 B4 62.2(4) . . ?
B3 C1 B6 112.9(4) . . ?
B4 C1 B6 113.1(5) . . ?
B5 C1 B3 113.5(5) . . ?
B5 C1 B4 62.5(4) . . ?
B5 C1 B6 61.9(4) . . ?
C2 C1 B3 61.2(3) . . ?
C2 C1 B4 110.5(4) . . ?
C2 C1 B5 110.0(4) . . ?
C2 C1 B6 60.6(3) . . ?
C13 C1 B3 116.3(5) . . ?
C13 C1 B4 123.2(5) . . ?
C13 C1 B5 123.5(5) . . ?
C13 C1 B6 117.1(5) . . ?
C13 C1 C2 116.1(4) . . ?
B6 C2 B3 113.1(4) . . ?
B7 C2 B3 61.5(4) . . ?
B7 C2 B6 113.7(5) . . ?
B7 C2 B11 62.4(4) . . ?
B11 C2 B3 112.8(5) . . ?
B11 C2 B6 62.5(4) . . ?
C1 C2 B3 60.8(3) . . ?
C1 C2 B6 61.3(3) . . ?
C1 C2 B7 110.0(4) . . ?
C1 C2 B11 110.6(4) . . ?
C22 C2 B3 117.0(4) . . ?
C22 C2 B6 116.8(5) . . ?
C22 C2 B7 122.7(5) . . ?
C22 C2 B11 123.0(5) . . ?
C22 C2 C1 116.7(4) . . ?
C1 C13 H13A 108.8 . . ?
C1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C1 113.9(5) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N15 C14 C13 112.1(4) . . ?
N15 C14 H14A 109.2 . . ?
N15 C14 H14B 109.2 . . ?
C18 C16 C17 131.2(6) . . ?
N15 C16 C17 122.5(6) . . ?
N15 C16 C18 106.2(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 126.4 . . ?
C16 C18 C19 107.1(5) . . ?
C19 C18 H18 126.4 . . ?
C18 C19 C20 130.0(6) . . ?
N21 C19 C18 110.3(6) . . ?
N21 C19 C20 119.7(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C22 H22A 108.8 . . ?
C2 C22 H22B 108.8 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 C2 114.0(5) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N24 C23 C22 110.2(5) . . ?
N24 C23 H23A 109.6 . . ?
N24 C23 H23B 109.6 . . ?
C27 C25 C26 131.6(6) . . ?
N24 C25 C26 121.7(7) . . ?
N24 C25 C27 106.7(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 126.5 . . ?
C25 C27 C28 107.0(6) . . ?
C28 C27 H27 126.5 . . ?
C27 C28 C29 128.5(8) . . ?
N30 C28 C27 110.3(6) . . ?
N30 C28 C29 121.2(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B33 C31 B34 60.9(4) . . ?
B35 C31 B33 113.1(5) . . ?
B35 C31 B34 62.7(4) . . ?
B36 C31 B33 112.9(5) . . ?
B36 C31 B34 113.8(4) . . ?
B36 C31 B35 63.2(4) . . ?
C32 C31 B33 60.3(4) . . ?
C32 C31 B34 109.4(4) . . ?
C32 C31 B35 112.0(4) . . ?
C32 C31 B36 61.7(4) . . ?
C43 C31 B33 116.1(5) . . ?
C43 C31 B34 122.6(4) . . ?
C43 C31 B35 123.1(4) . . ?
C43 C31 B36 117.6(4) . . ?
C43 C31 C32 116.1(4) . . ?
B33 C32 B36 112.2(5) . . ?
B33 C32 B37 62.4(4) . . ?
B37 C32 B36 112.6(5) . . ?
B41 C32 B33 113.3(5) . . ?
B41 C32 B36 62.1(5) . . ?
B41 C32 B37 62.1(5) . . ?
C31 C32 B33 61.3(3) . . ?
C31 C32 B36 60.0(4) . . ?
C31 C32 B37 110.5(4) . . ?
C31 C32 B41 109.9(5) . . ?
C52 C32 B33 113.5(5) . . ?
C52 C32 B36 122.8(5) . . ?
C52 C32 B37 118.0(5) . . ?
C52 C32 B41 123.4(5) . . ?
C52 C32 C31 119.5(4) . . ?
C31 C43 H43A 108.8 . . ?
C31 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C31 113.7(4) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
N45 C44 C43 109.2(4) . . ?
N45 C44 H44A 109.8 . . ?
N45 C44 H44B 109.8 . . ?
C48 C46 C47 130.7(5) . . ?
N45 C46 C47 123.0(5) . . ?
N45 C46 C48 106.2(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48 126.5 . . ?
C46 C48 C49 107.0(5) . . ?
C49 C48 H48 126.5 . . ?
C48 C49 C50 128.8(6) . . ?
N51 C49 C48 110.3(5) . . ?
N51 C49 C50 120.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C52 H52A 109.1 . . ?
C32 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C32 112.7(5) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
N54 C53 C52 107.1(5) . . ?
N54 C53 H53A 110.3 . . ?
N54 C53 H53B 110.3 . . ?
C57 C55 C56 130.6(6) . . ?
N54 C55 C56 123.3(5) . . ?
N54 C55 C57 106.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57 126.3 . . ?
C55 C57 C58 107.4(5) . . ?
C58 C57 H57 126.3 . . ?
C57 C58 C59 129.8(5) . . ?
N60 C58 C57 110.2(5) . . ?
N60 C58 C59 120.0(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cu2 Cu1 I2 59.23(3) . . ?
I1 Cu1 Cu2 60.57(3) . . ?
I1 Cu1 I2 119.55(3) . . ?
N21 Cu1 Cu2 175.11(14) . . ?
N21 Cu1 I1 117.67(13) . . ?
N21 Cu1 I2 122.77(13) . . ?
Cu1 Cu2 I1 59.60(3) . . ?
I2 Cu2 Cu1 60.91(3) . . ?
I2 Cu2 I1 120.26(3) . . ?
N60 Cu2 Cu1 173.37(15) . . ?
N60 Cu2 I1 114.33(15) . . ?
N60 Cu2 I2 125.34(15) . . ?
Cu4 Cu3 I4 81.53(3) . 3_576 ?
Cu4 Cu3 I4 56.24(3) . . ?
I3 Cu3 Cu4 57.97(3) . . ?
I3 Cu3 I4 107.66(3) . . ?
I3 Cu3 I4 103.59(3) . 3_576 ?
I4 Cu3 I4 93.48(3) 3_576 . ?
N51 Cu3 Cu4 152.84(13) . . ?
N51 Cu3 I3 112.84(13) . . ?
N51 Cu3 I4 125.20(13) . 3_576 ?
N51 Cu3 I4 111.61(13) . . ?
I3 Cu4 Cu3 60.97(3) . . ?
I3 Cu4 I4 118.94(3) . . ?
I4 Cu4 Cu3 66.24(3) . . ?
N30 Cu4 Cu3 170.21(18) 2_656 . ?
N30 Cu4 I3 119.77(14) 2_656 . ?
N30 Cu4 I4 117.54(14) 2_656 . ?
Cu1 I1 Cu2 59.83(2) . . ?
Cu2 I2 Cu1 59.85(2) . . ?
Cu4 I3 Cu3 61.06(3) . . ?
Cu3 I4 Cu3 86.52(3) 3_576 . ?
Cu4 I4 Cu3 77.50(3) . 3_576 ?
Cu4 I4 Cu3 57.52(3) . . ?
C16 N15 C14 130.0(5) . . ?
C16 N15 N21 111.2(5) . . ?
N21 N15 C14 118.8(4) . . ?
C19 N21 Cu1 128.7(4) . . ?
C19 N21 N15 105.2(4) . . ?
N15 N21 Cu1 126.1(3) . . ?
C25 N24 C23 127.6(5) . . ?
C25 N24 N30 110.5(5) . . ?
N30 N24 C23 121.4(5) . . ?
C28 N30 Cu4 129.4(5) . 2_646 ?
C28 N30 N24 105.5(5) . . ?
N24 N30 Cu4 124.9(4) . 2_646 ?
C46 N45 C44 126.9(4) . . ?
C46 N45 N51 111.8(4) . . ?
N51 N45 C44 120.2(4) . . ?
C49 N51 Cu3 128.6(4) . . ?
C49 N51 N45 104.7(4) . . ?
N45 N51 Cu3 126.6(3) . . ?
C55 N54 C53 129.2(5) . . ?
C55 N54 N60 111.2(4) . . ?
N60 N54 C53 119.5(4) . . ?
C58 N60 Cu2 130.0(4) . . ?
C58 N60 N54 105.1(4) . . ?
N54 N60 Cu2 124.9(3) . . ?

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
B3 B4 B5 B6 -0.6(7) . . . . ?
B3 B4 B5 B9 -101.0(6) . . . . ?
B3 B4 B5 B10 -63.7(6) . . . . ?
B3 B4 B5 C1 33.9(4) . . . . ?
B3 B4 B8 B7 37.1(4) . . . . ?
B3 B4 B8 B9 137.3(5) . . . . ?
B3 B4 B8 B12 99.9(6) . . . . ?
B3 B4 B9 B5 100.2(5) . . . . ?
B3 B4 B9 B8 -38.1(5) . . . . ?
B3 B4 B9 B10 62.5(6) . . . . ?
B3 B4 B9 B12 -0.3(7) . . . . ?
B3 B4 C1 B5 -141.5(5) . . . . ?
B3 B4 C1 B6 -104.7(5) . . . . ?
B3 B4 C1 C2 -38.9(4) . . . . ?
B3 B4 C1 C13 104.7(6) . . . . ?
B3 B7 B8 B4 -37.8(4) . . . . ?
B3 B7 B8 B9 -101.3(5) . . . . ?
B3 B7 B8 B12 -138.1(5) . . . . ?
B3 B7 B11 B6 -0.8(7) . . . . ?
B3 B7 B11 B10 63.1(7) . . . . ?
B3 B7 B11 B12 100.3(6) . . . . ?
B3 B7 B11 C2 -34.8(5) . . . . ?
B3 B7 B12 B8 37.5(5) . . . . ?
B3 B7 B12 B9 -0.1(7) . . . . ?
B3 B7 B12 B10 -64.4(7) . . . . ?
B3 B7 B12 B11 -101.6(5) . . . . ?
B3 B7 C2 B6 104.5(5) . . . . ?
B3 B7 C2 B11 141.4(5) . . . . ?
B3 B7 C2 C1 38.0(4) . . . . ?
B3 B7 C2 C22 -105.4(5) . . . . ?
B3 B8 B9 B4 38.4(5) . . . . ?
B3 B8 B9 B5 1.1(7) . . . . ?
B3 B8 B9 B10 -62.4(7) . . . . ?
B3 B8 B9 B12 -99.2(6) . . . . ?
B3 B8 B12 B7 -36.7(5) . . . . ?
B3 B8 B12 B9 101.5(6) . . . . ?
B3 B8 B12 B10 64.0(7) . . . . ?
B3 B8 B12 B11 0.0(7) . . . . ?
B3 C1 C2 B6 -145.1(5) . . . . ?
B3 C1 C2 B7 -38.3(4) . . . . ?
B3 C1 C2 B11 -105.3(5) . . . . ?
B3 C1 C2 C22 107.5(5) . . . . ?
B3 C1 C13 C14 85.8(6) . . . . ?
B3 C2 C22 C23 -131.6(5) . . . . ?
B4 B3 B7 B8 37.3(5) . . . . ?
B4 B3 B7 B11 -63.1(6) . . . . ?
B4 B3 B7 B12 -0.1(7) . . . . ?
B4 B3 B7 C2 -97.4(5) . . . . ?
B4 B3 B8 B7 -137.8(5) . . . . ?
B4 B3 B8 B9 -38.3(5) . . . . ?
B4 B3 B8 B12 -100.8(6) . . . . ?
B4 B3 C1 B5 37.0(5) . . . . ?
B4 B3 C1 B6 105.0(5) . . . . ?
B4 B3 C1 C2 137.8(5) . . . . ?
B4 B3 C1 C13 -115.5(5) . . . . ?
B4 B3 C2 B6 -3.6(6) . . . . ?
B4 B3 C2 B7 101.8(5) . . . . ?
B4 B3 C2 B11 65.0(6) . . . . ?
B4 B3 C2 C1 -36.7(4) . . . . ?
B4 B3 C2 C22 -143.7(5) . . . . ?
B4 B5 B6 B10 -99.9(6) . . . . ?
B4 B5 B6 B11 -62.7(6) . . . . ?
B4 B5 B6 C1 34.3(5) . . . . ?
B4 B5 B6 C2 -1.5(7) . . . . ?
B4 B5 B9 B8 36.9(5) . . . . ?
B4 B5 B9 B10 137.9(6) . . . . ?
B4 B5 B9 B12 100.6(6) . . . . ?
B4 B5 B10 B6 101.4(5) . . . . ?
B4 B5 B10 B9 -37.3(5) . . . . ?
B4 B5 B10 B11 63.7(7) . . . . ?
B4 B5 B10 B12 0.4(7) . . . . ?
B4 B5 C1 B3 -36.9(5) . . . . ?
B4 B5 C1 B6 -141.3(5) . . . . ?
B4 B5 C1 C2 -103.3(5) . . . . ?
B4 B5 C1 C13 113.3(6) . . . . ?
B4 B8 B9 B5 -37.3(5) . . . . ?
B4 B8 B9 B10 -100.9(6) . . . . ?
B4 B8 B9 B12 -137.6(6) . . . . ?
B4 B8 B12 B7 -100.5(5) . . . . ?
B4 B8 B12 B9 37.8(5) . . . . ?
B4 B8 B12 B10 0.2(7) . . . . ?
B4 B8 B12 B11 -63.7(7) . . . . ?
B4 B9 B10 B5 37.8(5) . . . . ?
B4 B9 B10 B6 0.9(7) . . . . ?
B4 B9 B10 B11 -63.0(7) . . . . ?
B4 B9 B10 B12 -100.0(6) . . . . ?
B4 B9 B12 B7 0.2(7) . . . . ?
B4 B9 B12 B8 -37.4(5) . . . . ?
B4 B9 B12 B10 101.2(6) . . . . ?
B4 B9 B12 B11 63.9(6) . . . . ?
B4 C1 C2 B3 39.4(4) . . . . ?
B4 C1 C2 B6 -105.7(5) . . . . ?
B4 C1 C2 B7 1.1(6) . . . . ?
B4 C1 C2 B11 -65.9(6) . . . . ?
B4 C1 C2 C22 146.9(5) . . . . ?
B4 C1 C13 C14 13.1(8) . . . . ?
B5 B4 B8 B3 -99.9(5) . . . . ?
B5 B4 B8 B7 -62.8(6) . . . . ?
B5 B4 B8 B9 37.4(5) . . . . ?
B5 B4 B8 B12 0.0(7) . . . . ?
B5 B4 B9 B8 -138.3(6) . . . . ?
B5 B4 B9 B10 -37.7(5) . . . . ?
B5 B4 B9 B12 -100.5(6) . . . . ?
B5 B4 C1 B3 141.5(5) . . . . ?
B5 B4 C1 B6 36.8(5) . . . . ?
B5 B4 C1 C2 102.6(5) . . . . ?
B5 B4 C1 C13 -113.8(6) . . . . ?
B5 B6 B10 B9 37.0(5) . . . . ?
B5 B6 B10 B11 137.9(5) . . . . ?
B5 B6 B10 B12 100.5(6) . . . . ?
B5 B6 B11 B7 63.9(6) . . . . ?
B5 B6 B11 B10 -37.7(5) . . . . ?
B5 B6 B11 B12 -0.2(6) . . . . ?
B5 B6 B11 C2 97.8(5) . . . . ?
B5 B6 C1 B3 -105.4(5) . . . . ?
B5 B6 C1 B4 -37.0(5) . . . . ?
B5 B6 C1 C2 -138.4(5) . . . . ?
B5 B6 C1 C13 115.5(6) . . . . ?
B5 B6 C2 B3 3.2(7) . . . . ?
B5 B6 C2 B7 -64.5(6) . . . . ?
B5 B6 C2 B11 -101.4(6) . . . . ?
B5 B6 C2 C1 36.1(4) . . . . ?
B5 B6 C2 C22 143.5(5) . . . . ?
B5 B9 B10 B6 -36.9(5) . . . . ?
B5 B9 B10 B11 -100.8(6) . . . . ?
B5 B9 B10 B12 -137.7(6) . . . . ?
B5 B9 B12 B7 -63.3(7) . . . . ?
B5 B9 B12 B8 -100.9(6) . . . . ?
B5 B9 B12 B10 37.7(5) . . . . ?
B5 B9 B12 B11 0.4(7) . . . . ?
B5 B10 B11 B6 37.5(5) . . . . ?
B5 B10 B11 B7 -63.1(7) . . . . ?
B5 B10 B11 B12 -100.6(6) . . . . ?
B5 B10 B11 C2 -1.3(7) . . . . ?
B5 B10 B12 B7 63.7(7) . . . . ?
B5 B10 B12 B8 -0.4(8) . . . . ?
B5 B10 B12 B9 -37.8(5) . . . . ?
B5 B10 B12 B11 100.9(6) . . . . ?
B5 C1 C2 B3 106.5(5) . . . . ?
B5 C1 C2 B6 -38.6(5) . . . . ?
B5 C1 C2 B7 68.2(5) . . . . ?
B5 C1 C2 B11 1.2(6) . . . . ?
B5 C1 C2 C22 -146.0(5) . . . . ?
B5 C1 C13 C14 -63.6(7) . . . . ?
B6 B5 B9 B4 -101.1(6) . . . . ?
B6 B5 B9 B8 -64.2(7) . . . . ?
B6 B5 B9 B10 36.8(5) . . . . ?
B6 B5 B9 B12 -0.6(7) . . . . ?
B6 B5 B10 B9 -138.7(5) . . . . ?
B6 B5 B10 B11 -37.8(5) . . . . ?
B6 B5 B10 B12 -101.1(6) . . . . ?
B6 B5 C1 B3 104.4(5) . . . . ?
B6 B5 C1 B4 141.3(5) . . . . ?
B6 B5 C1 C2 38.0(4) . . . . ?
B6 B5 C1 C13 -105.4(6) . . . . ?
B6 B10 B11 B7 -100.6(5) . . . . ?
B6 B10 B11 B12 -138.1(5) . . . . ?
B6 B10 B11 C2 -38.8(4) . . . . ?
B6 B10 B12 B7 0.5(7) . . . . ?
B6 B10 B12 B8 -63.6(7) . . . . ?
B6 B10 B12 B9 -101.0(6) . . . . ?
B6 B10 B12 B11 37.7(5) . . . . ?
B6 B11 B12 B7 100.9(5) . . . . ?
B6 B11 B12 B8 64.0(6) . . . . ?
B6 B11 B12 B9 -0.1(6) . . . . ?
B6 B11 B12 B10 -37.6(5) . . . . ?
B6 B11 C2 B3 -105.2(5) . . . . ?
B6 B11 C2 B7 -141.7(5) . . . . ?
B6 B11 C2 C1 -39.2(4) . . . . ?
B6 B11 C2 C22 105.6(6) . . . . ?
B6 C1 C2 B3 145.1(5) . . . . ?
B6 C1 C2 B7 106.8(5) . . . . ?
B6 C1 C2 B11 39.8(5) . . . . ?
B6 C1 C2 C22 -107.4(5) . . . . ?
B6 C1 C13 C14 -136.4(5) . . . . ?
B6 C2 C22 C23 89.7(6) . . . . ?
B7 B3 B4 B5 63.6(6) . . . . ?
B7 B3 B4 B8 -38.0(5) . . . . ?
B7 B3 B4 B9 0.2(6) . . . . ?
B7 B3 B4 C1 97.4(5) . . . . ?
B7 B3 B8 B4 137.8(5) . . . . ?
B7 B3 B8 B9 99.6(6) . . . . ?
B7 B3 B8 B12 37.0(5) . . . . ?
B7 B3 C1 B4 -102.0(5) . . . . ?
B7 B3 C1 B5 -65.0(6) . . . . ?
B7 B3 C1 B6 3.0(6) . . . . ?
B7 B3 C1 C2 35.8(4) . . . . ?
B7 B3 C1 C13 142.5(5) . . . . ?
B7 B3 C2 B6 -105.4(5) . . . . ?
B7 B3 C2 B11 -36.8(5) . . . . ?
B7 B3 C2 C1 -138.5(5) . . . . ?
B7 B3 C2 C22 114.4(5) . . . . ?
B7 B8 B9 B4 100.7(5) . . . . ?
B7 B8 B9 B5 63.3(6) . . . . ?
B7 B8 B9 B10 -0.2(7) . . . . ?
B7 B8 B9 B12 -37.0(5) . . . . ?
B7 B8 B12 B9 138.3(6) . . . . ?
B7 B8 B12 B10 100.7(6) . . . . ?
B7 B8 B12 B11 36.8(5) . . . . ?
B7 B11 B12 B8 -36.9(5) . . . . ?
B7 B11 B12 B9 -101.0(5) . . . . ?
B7 B11 B12 B10 -138.5(5) . . . . ?
B7 B11 C2 B3 36.5(5) . . . . ?
B7 B11 C2 B6 141.7(5) . . . . ?
B7 B11 C2 C1 102.4(5) . . . . ?
B7 B11 C2 C22 -112.8(6) . . . . ?
B7 C2 C22 C23 -59.6(7) . . . . ?
B8 B3 B4 B5 101.6(6) . . . . ?
B8 B3 B4 B9 38.3(5) . . . . ?
B8 B3 B4 C1 135.4(5) . . . . ?
B8 B3 B7 B11 -100.4(6) . . . . ?
B8 B3 B7 B12 -37.5(5) . . . . ?
B8 B3 B7 C2 -134.8(5) . . . . ?
B8 B3 C1 B4 -38.7(5) . . . . ?
B8 B3 C1 B5 -1.7(6) . . . . ?
B8 B3 C1 B6 66.3(6) . . . . ?
B8 B3 C1 C2 99.1(5) . . . . ?
B8 B3 C1 C13 -154.2(5) . . . . ?
B8 B3 C2 B6 -65.4(6) . . . . ?
B8 B3 C2 B7 40.1(5) . . . . ?
B8 B3 C2 B11 3.2(6) . . . . ?
B8 B3 C2 C1 -98.4(5) . . . . ?
B8 B3 C2 C22 154.5(5) . . . . ?
B8 B4 B5 B6 62.9(7) . . . . ?
B8 B4 B5 B9 -37.5(5) . . . . ?
B8 B4 B5 B10 -0.2(7) . . . . ?
B8 B4 B5 C1 97.4(5) . . . . ?
B8 B4 B9 B5 138.3(6) . . . . ?
B8 B4 B9 B10 100.6(6) . . . . ?
B8 B4 B9 B12 37.9(5) . . . . ?
B8 B4 C1 B3 39.2(4) . . . . ?
B8 B4 C1 B5 -102.3(5) . . . . ?
B8 B4 C1 B6 -65.5(6) . . . . ?
B8 B4 C1 C2 0.3(6) . . . . ?
B8 B4 C1 C13 143.9(5) . . . . ?
B8 B7 B11 B6 -64.5(6) . . . . ?
B8 B7 B11 B10 -0.7(7) . . . . ?
B8 B7 B11 B12 36.6(5) . . . . ?
B8 B7 B11 C2 -98.6(5) . . . . ?
B8 B7 B12 B9 -37.6(5) . . . . ?
B8 B7 B12 B10 -101.9(6) . . . . ?
B8 B7 B12 B11 -139.1(5) . . . . ?
B8 B7 C2 B3 -39.9(4) . . . . ?
B8 B7 C2 B6 64.5(5) . . . . ?
B8 B7 C2 B11 101.5(5) . . . . ?
B8 B7 C2 C1 -1.9(6) . . . . ?
B8 B7 C2 C22 -145.3(5) . . . . ?
B8 B9 B10 B5 100.6(6) . . . . ?
B8 B9 B10 B6 63.7(7) . . . . ?
B8 B9 B10 B11 -0.2(7) . . . . ?
B8 B9 B10 B12 -37.2(5) . . . . ?
B8 B9 B12 B7 37.6(5) . . . . ?
B8 B9 B12 B10 138.6(6) . . . . ?
B8 B9 B12 B11 101.3(5) . . . . ?
B9 B4 B5 B6 100.5(6) . . . . ?
B9 B4 B5 B10 37.3(5) . . . . ?
B9 B4 B5 C1 135.0(5) . . . . ?
B9 B4 B8 B3 -137.3(5) . . . . ?
B9 B4 B8 B7 -100.2(5) . . . . ?
B9 B4 B8 B12 -37.4(5) . . . . ?
B9 B4 C1 B3 102.1(5) . . . . ?
B9 B4 C1 B5 -39.4(5) . . . . ?
B9 B4 C1 B6 -2.6(7) . . . . ?
B9 B4 C1 C2 63.1(6) . . . . ?
B9 B4 C1 C13 -153.2(6) . . . . ?
B9 B5 B6 B10 -36.7(5) . . . . ?
B9 B5 B6 B11 0.5(6) . . . . ?
B9 B5 B6 C1 97.5(5) . . . . ?
B9 B5 B6 C2 61.6(6) . . . . ?
B9 B5 B10 B6 138.7(5) . . . . ?
B9 B5 B10 B11 101.0(6) . . . . ?
B9 B5 B10 B12 37.7(5) . . . . ?
B9 B5 C1 B3 2.3(7) . . . . ?
B9 B5 C1 B4 39.3(5) . . . . ?
B9 B5 C1 B6 -102.1(6) . . . . ?
B9 B5 C1 C2 -64.1(6) . . . . ?
B9 B5 C1 C13 152.6(5) . . . . ?
B9 B8 B12 B7 -138.3(6) . . . . ?
B9 B8 B12 B10 -37.6(5) . . . . ?
B9 B8 B12 B11 -101.5(6) . . . . ?
B9 B10 B11 B6 101.1(6) . . . . ?
B9 B10 B11 B7 0.6(7) . . . . ?
B9 B10 B11 B12 -37.0(5) . . . . ?
B9 B10 B11 C2 62.4(7) . . . . ?
B9 B10 B12 B7 101.5(6) . . . . ?
B9 B10 B12 B8 37.4(5) . . . . ?
B9 B10 B12 B11 138.7(5) . . . . ?
B10 B5 B6 B11 37.2(5) . . . . ?
B10 B5 B6 C1 134.2(5) . . . . ?
B10 B5 B6 C2 98.3(5) . . . . ?
B10 B5 B9 B4 -137.9(6) . . . . ?
B10 B5 B9 B8 -101.0(6) . . . . ?
B10 B5 B9 B12 -37.4(5) . . . . ?
B10 B5 C1 B3 64.4(6) . . . . ?
B10 B5 C1 B4 101.4(6) . . . . ?
B10 B5 C1 B6 -40.0(5) . . . . ?
B10 B5 C1 C2 -2.0(6) . . . . ?
B10 B5 C1 C13 -145.3(5) . . . . ?
B10 B6 B11 B7 101.6(6) . . . . ?
B10 B6 B11 B12 37.5(5) . . . . ?
B10 B6 B11 C2 135.5(5) . . . . ?
B10 B6 C1 B3 -65.1(6) . . . . ?
B10 B6 C1 B4 3.2(6) . . . . ?
B10 B6 C1 B5 40.2(5) . . . . ?
B10 B6 C1 C2 -98.2(5) . . . . ?
B10 B6 C1 C13 155.7(5) . . . . ?
B10 B6 C2 B3 66.0(6) . . . . ?
B10 B6 C2 B7 -1.7(6) . . . . ?
B10 B6 C2 B11 -38.6(5) . . . . ?
B10 B6 C2 C1 98.9(5) . . . . ?
B10 B6 C2 C22 -153.7(5) . . . . ?
B10 B9 B12 B7 -101.0(6) . . . . ?
B10 B9 B12 B8 -138.6(6) . . . . ?
B10 B9 B12 B11 -37.3(5) . . . . ?
B10 B11 B12 B7 138.5(5) . . . . ?
B10 B11 B12 B8 101.6(6) . . . . ?
B10 B11 B12 B9 37.5(5) . . . . ?
B10 B11 C2 B3 -65.8(6) . . . . ?
B10 B11 C2 B6 39.3(5) . . . . ?
B10 B11 C2 B7 -102.3(6) . . . . ?
B10 B11 C2 C1 0.1(6) . . . . ?
B10 B11 C2 C22 144.9(5) . . . . ?
B11 B6 B10 B5 -137.9(5) . . . . ?
B11 B6 B10 B9 -100.9(6) . . . . ?
B11 B6 B10 B12 -37.4(5) . . . . ?
B11 B6 C1 B3 -3.5(6) . . . . ?
B11 B6 C1 B4 64.9(6) . . . . ?
B11 B6 C1 B5 101.9(6) . . . . ?
B11 B6 C1 C2 -36.5(4) . . . . ?
B11 B6 C1 C13 -142.6(5) . . . . ?
B11 B6 C2 B3 104.6(5) . . . . ?
B11 B6 C2 B7 36.9(5) . . . . ?
B11 B6 C2 C1 137.5(5) . . . . ?
B11 B6 C2 C22 -115.1(5) . . . . ?
B11 B7 B8 B3 101.8(5) . . . . ?
B11 B7 B8 B4 64.0(6) . . . . ?
B11 B7 B8 B9 0.5(6) . . . . ?
B11 B7 B8 B12 -36.3(5) . . . . ?
B11 B7 B12 B8 139.1(5) . . . . ?
B11 B7 B12 B9 101.5(6) . . . . ?
B11 B7 B12 B10 37.2(5) . . . . ?
B11 B7 C2 B3 -141.4(5) . . . . ?
B11 B7 C2 B6 -36.9(5) . . . . ?
B11 B7 C2 C1 -103.4(5) . . . . ?
B11 B7 C2 C22 113.2(5) . . . . ?
B11 B10 B12 B7 -37.1(5) . . . . ?
B11 B10 B12 B8 -101.3(6) . . . . ?
B11 B10 B12 B9 -138.7(5) . . . . ?
B11 C2 C22 C23 16.5(8) . . . . ?
B12 B7 B8 B3 138.1(5) . . . . ?
B12 B7 B8 B4 100.3(6) . . . . ?
B12 B7 B8 B9 36.8(5) . . . . ?
B12 B7 B11 B6 -101.1(6) . . . . ?
B12 B7 B11 B10 -37.2(5) . . . . ?
B12 B7 B11 C2 -135.2(5) . . . . ?
B12 B7 C2 B3 -102.4(6) . . . . ?
B12 B7 C2 B6 2.0(6) . . . . ?
B12 B7 C2 B11 38.9(5) . . . . ?
B12 B7 C2 C1 -64.5(6) . . . . ?
B12 B7 C2 C22 152.2(5) . . . . ?
B12 B8 B9 B4 137.6(6) . . . . ?
B12 B8 B9 B5 100.3(6) . . . . ?
B12 B8 B9 B10 36.8(5) . . . . ?
B12 B9 B10 B5 137.7(6) . . . . ?
B12 B9 B10 B6 100.9(6) . . . . ?
B12 B9 B10 B11 37.0(5) . . . . ?
B12 B10 B11 B6 138.1(5) . . . . ?
B12 B10 B11 B7 37.5(5) . . . . ?
B12 B10 B11 C2 99.3(5) . . . . ?
B12 B11 C2 B3 -3.2(7) . . . . ?
B12 B11 C2 B6 101.9(6) . . . . ?
B12 B11 C2 B7 -39.7(5) . . . . ?
B12 B11 C2 C1 62.7(6) . . . . ?
B12 B11 C2 C22 -152.5(5) . . . . ?
B33 B34 B35 B36 -1.2(6) . . . . ?
B33 B34 B35 B39 -102.1(5) . . . . ?
B33 B34 B35 B40 -63.1(6) . . . . ?
B33 B34 B35 C31 33.5(4) . . . . ?
B33 B34 B38 B37 36.6(6) . . . . ?
B33 B34 B38 B39 139.1(5) . . . . ?
B33 B34 B38 B42 100.2(6) . . . . ?
B33 B34 B39 B35 100.7(5) . . . . ?
B33 B34 B39 B38 -37.1(5) . . . . ?
B33 B34 B39 B40 62.3(7) . . . . ?
B33 B34 B39 B42 1.2(6) . . . . ?
B33 B34 C31 B35 -142.5(5) . . . . ?
B33 B34 C31 B36 -104.0(5) . . . . ?
B33 B34 C31 C32 -37.1(5) . . . . ?
B33 B34 C31 C43 104.0(6) . . . . ?
B33 B37 B38 B34 -35.9(5) . . . . ?
B33 B37 B38 B39 -99.2(6) . . . . ?
B33 B37 B38 B42 -136.3(5) . . . . ?
B33 B37 B41 B36 1.9(8) . . . . ?
B33 B37 B41 B40 64.7(6) . . . . ?
B33 B37 B41 B42 101.9(6) . . . . ?
B33 B37 B41 C32 -33.7(5) . . . . ?
B33 B37 B42 B38 39.5(5) . . . . ?
B33 B37 B42 B39 3.2(7) . . . . ?
B33 B37 B42 B40 -61.1(7) . . . . ?
B33 B37 B42 B41 -99.3(6) . . . . ?
B33 B37 C32 B36 104.1(5) . . . . ?
B33 B37 C32 B41 141.5(6) . . . . ?
B33 B37 C32 C31 39.2(5) . . . . ?
B33 B37 C32 C52 -103.4(6) . . . . ?
B33 B38 B39 B34 35.7(5) . . . . ?
B33 B38 B39 B35 -1.8(7) . . . . ?
B33 B38 B39 B40 -64.3(6) . . . . ?
B33 B38 B39 B42 -100.8(6) . . . . ?
B33 B38 B42 B37 -39.0(5) . . . . ?
B33 B38 B42 B39 100.2(5) . . . . ?
B33 B38 B42 B40 62.0(8) . . . . ?
B33 B38 B42 B41 -2.5(8) . . . . ?
B33 C31 C32 B36 -144.6(5) . . . . ?
B33 C31 C32 B37 -39.7(5) . . . . ?
B33 C31 C32 B41 -106.3(6) . . . . ?
B33 C31 C32 C52 102.3(6) . . . . ?
B33 C31 C43 C44 113.3(5) . . . . ?
B33 C32 C52 C53 162.5(5) . . . . ?
B34 B33 B37 B38 37.0(5) . . . . ?
B34 B33 B37 B41 -65.6(6) . . . . ?
B34 B33 B37 B42 -2.5(7) . . . . ?
B34 B33 B37 C32 -99.2(5) . . . . ?
B34 B33 B38 B37 -139.1(6) . . . . ?
B34 B33 B38 B39 -36.3(5) . . . . ?
B34 B33 B38 B42 -100.1(6) . . . . ?
B34 B33 C31 B35 36.0(5) . . . . ?
B34 B33 C31 B36 105.4(5) . . . . ?
B34 B33 C31 C32 139.0(5) . . . . ?
B34 B33 C31 C43 -114.5(5) . . . . ?
B34 B33 C32 B36 -3.4(6) . . . . ?
B34 B33 C32 B37 101.4(6) . . . . ?
B34 B33 C32 B41 64.6(7) . . . . ?
B34 B33 C32 C31 -36.2(4) . . . . ?
B34 B33 C32 C52 -148.1(5) . . . . ?
B34 B35 B36 B40 -100.0(6) . . . . ?
B34 B35 B36 B41 -61.5(6) . . . . ?
B34 B35 B36 C31 35.0(4) . . . . ?
B34 B35 B36 C32 -0.8(6) . . . . ?
B34 B35 B39 B38 37.7(5) . . . . ?
B34 B35 B39 B40 136.3(6) . . . . ?
B34 B35 B39 B42 100.2(6) . . . . ?
B34 B35 B40 B36 100.0(5) . . . . ?
B34 B35 B40 B39 -38.6(5) . . . . ?
B34 B35 B40 B41 62.2(7) . . . . ?
B34 B35 B40 B42 -1.0(8) . . . . ?
B34 B35 C31 B33 -35.3(5) . . . . ?
B34 B35 C31 B36 -140.3(5) . . . . ?
B34 B35 C31 C32 -101.2(5) . . . . ?
B34 B35 C31 C43 112.8(6) . . . . ?
B34 B38 B39 B35 -37.5(5) . . . . ?
B34 B38 B39 B40 -100.0(5) . . . . ?
B34 B38 B39 B42 -136.5(5) . . . . ?
B34 B38 B42 B37 -100.6(5) . . . . ?
B34 B38 B42 B39 38.5(5) . . . . ?
B34 B38 B42 B40 0.3(8) . . . . ?
B34 B38 B42 B41 -64.1(8) . . . . ?
B34 B39 B40 B35 38.5(5) . . . . ?
B34 B39 B40 B36 1.1(8) . . . . ?
B34 B39 B40 B41 -62.3(6) . . . . ?
B34 B39 B40 B42 -100.0(6) . . . . ?
B34 B39 B42 B37 -2.7(7) . . . . ?
B34 B39 B42 B38 -38.6(5) . . . . ?
B34 B39 B42 B40 99.2(5) . . . . ?
B34 B39 B42 B41 60.5(7) . . . . ?
B34 C31 C32 B33 37.4(5) . . . . ?
B34 C31 C32 B36 -107.2(5) . . . . ?
B34 C31 C32 B37 -2.3(7) . . . . ?
B34 C31 C32 B41 -68.9(6) . . . . ?
B34 C31 C32 C52 139.7(5) . . . . ?
B34 C31 C43 C44 42.5(7) . . . . ?
B35 B34 B38 B33 -101.1(5) . . . . ?
B35 B34 B38 B37 -64.5(7) . . . . ?
B35 B34 B38 B39 38.0(5) . . . . ?
B35 B34 B38 B42 -0.9(7) . . . . ?
B35 B34 B39 B38 -137.8(5) . . . . ?
B35 B34 B39 B40 -38.4(6) . . . . ?
B35 B34 B39 B42 -99.5(6) . . . . ?
B35 B34 C31 B33 142.5(5) . . . . ?
B35 B34 C31 B36 38.6(5) . . . . ?
B35 B34 C31 C32 105.4(5) . . . . ?
B35 B34 C31 C43 -113.5(6) . . . . ?
B35 B36 B40 B39 37.2(6) . . . . ?
B35 B36 B40 B41 137.6(6) . . . . ?
B35 B36 B40 B42 101.7(6) . . . . ?
B35 B36 B41 B37 61.3(7) . . . . ?
B35 B36 B41 B40 -38.4(5) . . . . ?
B35 B36 B41 B42 -2.8(8) . . . . ?
B35 B36 B41 C32 96.8(5) . . . . ?
B35 B36 C31 B33 -105.3(5) . . . . ?
B35 B36 C31 B34 -38.3(5) . . . . ?
B35 B36 C31 C32 -138.4(5) . . . . ?
B35 B36 C31 C43 115.2(5) . . . . ?
B35 B36 C32 B33 2.7(6) . . . . ?
B35 B36 C32 B37 -65.5(6) . . . . ?
B35 B36 C32 B41 -102.8(5) . . . . ?
B35 B36 C32 C31 35.9(4) . . . . ?
B35 B36 C32 C52 143.6(5) . . . . ?
B35 B39 B40 B36 -37.4(6) . . . . ?
B35 B39 B40 B41 -100.8(5) . . . . ?
B35 B39 B40 B42 -138.5(6) . . . . ?
B35 B39 B42 B37 -65.3(6) . . . . ?
B35 B39 B42 B38 -101.2(5) . . . . ?
B35 B39 B42 B40 36.5(5) . . . . ?
B35 B39 B42 B41 -2.2(8) . . . . ?
B35 B40 B41 B36 38.1(5) . . . . ?
B35 B40 B41 B37 -64.0(6) . . . . ?
B35 B40 B41 B42 -101.7(6) . . . . ?
B35 B40 B41 C32 -1.3(7) . . . . ?
B35 B40 B42 B37 62.7(8) . . . . ?
B35 B40 B42 B38 0.4(8) . . . . ?
B35 B40 B42 B39 -37.4(6) . . . . ?
B35 B40 B42 B41 100.2(6) . . . . ?
B35 C31 C32 B33 104.9(5) . . . . ?
B35 C31 C32 B36 -39.7(4) . . . . ?
B35 C31 C32 B37 65.3(6) . . . . ?
B35 C31 C32 B41 -1.4(6) . . . . ?
B35 C31 C32 C52 -152.8(5) . . . . ?
B35 C31 C43 C44 -34.0(7) . . . . ?
B36 B35 B39 B34 -99.8(5) . . . . ?
B36 B35 B39 B38 -62.1(6) . . . . ?
B36 B35 B39 B40 36.5(5) . . . . ?
B36 B35 B39 B42 0.4(7) . . . . ?
B36 B35 B40 B39 -138.6(6) . . . . ?
B36 B35 B40 B41 -37.8(5) . . . . ?
B36 B35 B40 B42 -100.9(7) . . . . ?
B36 B35 C31 B33 105.0(5) . . . . ?
B36 B35 C31 B34 140.3(5) . . . . ?
B36 B35 C31 C32 39.1(5) . . . . ?
B36 B35 C31 C43 -106.9(6) . . . . ?
B36 B40 B41 B37 -102.2(5) . . . . ?
B36 B40 B41 B42 -139.9(6) . . . . ?
B36 B40 B41 C32 -39.5(5) . . . . ?
B36 B40 B42 B37 -1.6(8) . . . . ?
B36 B40 B42 B38 -63.9(8) . . . . ?
B36 B40 B42 B39 -101.6(6) . . . . ?
B36 B40 B42 B41 35.9(6) . . . . ?
B36 B41 B42 B37 102.4(6) . . . . ?
B36 B41 B42 B38 66.3(8) . . . . ?
B36 B41 B42 B39 3.0(9) . . . . ?
B36 B41 B42 B40 -35.5(6) . . . . ?
B36 B41 C32 B33 -103.8(5) . . . . ?
B36 B41 C32 B37 -140.7(5) . . . . ?
B36 B41 C32 C31 -37.4(5) . . . . ?
B36 B41 C32 C52 112.7(6) . . . . ?
B36 C31 C32 B33 144.6(5) . . . . ?
B36 C31 C32 B37 105.0(6) . . . . ?
B36 C31 C32 B41 38.3(5) . . . . ?
B36 C31 C32 C52 -113.1(6) . . . . ?
B36 C31 C43 C44 -108.5(6) . . . . ?
B36 C32 C52 C53 22.1(7) . . . . ?
B37 B33 B34 B35 65.1(6) . . . . ?
B37 B33 B34 B38 -36.1(5) . . . . ?
B37 B33 B34 B39 0.8(7) . . . . ?
B37 B33 B34 C31 98.1(5) . . . . ?
B37 B33 B38 B34 139.1(6) . . . . ?
B37 B33 B38 B39 102.8(6) . . . . ?
B37 B33 B38 B42 39.0(6) . . . . ?
B37 B33 C31 B34 -102.0(6) . . . . ?
B37 B33 C31 B35 -66.0(6) . . . . ?
B37 B33 C31 B36 3.4(7) . . . . ?
B37 B33 C31 C32 37.0(4) . . . . ?
B37 B33 C31 C43 143.5(5) . . . . ?
B37 B33 C32 B36 -104.8(5) . . . . ?
B37 B33 C32 B41 -36.8(6) . . . . ?
B37 B33 C32 C31 -137.6(5) . . . . ?
B37 B33 C32 C52 110.5(6) . . . . ?
B37 B38 B39 B34 99.5(6) . . . . ?
B37 B38 B39 B35 62.0(7) . . . . ?
B37 B38 B39 B40 -0.4(7) . . . . ?
B37 B38 B39 B42 -37.0(5) . . . . ?
B37 B38 B42 B39 139.2(5) . . . . ?
B37 B38 B42 B40 101.0(6) . . . . ?
B37 B38 B42 B41 36.5(6) . . . . ?
B37 B41 B42 B38 -36.1(5) . . . . ?
B37 B41 B42 B39 -99.4(6) . . . . ?
B37 B41 B42 B40 -138.0(6) . . . . ?
B37 B41 C32 B33 36.9(6) . . . . ?
B37 B41 C32 B36 140.7(5) . . . . ?
B37 B41 C32 C31 103.3(5) . . . . ?
B37 B41 C32 C52 -106.7(6) . . . . ?
B37 C32 C52 C53 -127.4(6) . . . . ?
B38 B33 B34 B35 101.2(5) . . . . ?
B38 B33 B34 B39 36.9(5) . . . . ?
B38 B33 B34 C31 134.1(5) . . . . ?
B38 B33 B37 B41 -102.6(6) . . . . ?
B38 B33 B37 B42 -39.5(5) . . . . ?
B38 B33 B37 C32 -136.2(6) . . . . ?
B38 B33 C31 B34 -40.7(5) . . . . ?
B38 B33 C31 B35 -4.7(7) . . . . ?
B38 B33 C31 B36 64.7(6) . . . . ?
B38 B33 C31 C32 98.3(5) . . . . ?
B38 B33 C31 C43 -155.2(5) . . . . ?
B38 B33 C32 B36 -67.0(6) . . . . ?
B38 B33 C32 B37 37.8(5) . . . . ?
B38 B33 C32 B41 1.1(7) . . . . ?
B38 B33 C32 C31 -99.7(5) . . . . ?
B38 B33 C32 C52 148.3(5) . . . . ?
B38 B34 B35 B36 63.1(6) . . . . ?
B38 B34 B35 B39 -37.8(5) . . . . ?
B38 B34 B35 B40 1.2(7) . . . . ?
B38 B34 B35 C31 97.8(5) . . . . ?
B38 B34 B39 B35 137.8(5) . . . . ?
B38 B34 B39 B40 99.5(6) . . . . ?
B38 B34 B39 B42 38.3(5) . . . . ?
B38 B34 C31 B33 40.6(5) . . . . ?
B38 B34 C31 B35 -101.9(5) . . . . ?
B38 B34 C31 B36 -63.4(6) . . . . ?
B38 B34 C31 C32 3.5(6) . . . . ?
B38 B34 C31 C43 144.6(5) . . . . ?
B38 B37 B41 B36 -62.5(7) . . . . ?
B38 B37 B41 B40 0.3(7) . . . . ?
B38 B37 B41 B42 37.5(5) . . . . ?
B38 B37 B41 C32 -98.1(6) . . . . ?
B38 B37 B42 B39 -36.3(5) . . . . ?
B38 B37 B42 B40 -100.7(6) . . . . ?
B38 B37 B42 B41 -138.8(6) . . . . ?
B38 B37 C32 B33 -39.1(5) . . . . ?
B38 B37 C32 B36 65.0(7) . . . . ?
B38 B37 C32 B41 102.4(7) . . . . ?
B38 B37 C32 C31 0.0(8) . . . . ?
B38 B37 C32 C52 -142.5(6) . . . . ?
B38 B39 B40 B35 101.4(5) . . . . ?
B38 B39 B40 B36 63.9(7) . . . . ?
B38 B39 B40 B41 0.6(6) . . . . ?
B38 B39 B40 B42 -37.1(5) . . . . ?
B38 B39 B42 B37 35.9(5) . . . . ?
B38 B39 B42 B40 137.8(5) . . . . ?
B38 B39 B42 B41 99.1(7) . . . . ?
B39 B34 B35 B36 100.9(5) . . . . ?
B39 B34 B35 B40 39.0(5) . . . . ?
B39 B34 B35 C31 135.6(5) . . . . ?
B39 B34 B38 B33 -139.1(5) . . . . ?
B39 B34 B38 B37 -102.5(6) . . . . ?
B39 B34 B38 B42 -38.9(5) . . . . ?
B39 B34 C31 B33 103.3(5) . . . . ?
B39 B34 C31 B35 -39.2(5) . . . . ?
B39 B34 C31 B36 -0.6(7) . . . . ?
B39 B34 C31 C32 66.2(6) . . . . ?
B39 B34 C31 C43 -152.7(5) . . . . ?
B39 B35 B36 B40 -37.1(5) . . . . ?
B39 B35 B36 B41 1.4(7) . . . . ?
B39 B35 B36 C31 97.9(5) . . . . ?
B39 B35 B36 C32 62.1(6) . . . . ?
B39 B35 B40 B36 138.6(6) . . . . ?
B39 B35 B40 B41 100.8(6) . . . . ?
B39 B35 B40 B42 37.7(6) . . . . ?
B39 B35 C31 B33 3.6(7) . . . . ?
B39 B35 C31 B34 38.9(5) . . . . ?
B39 B35 C31 B36 -101.4(6) . . . . ?
B39 B35 C31 C32 -62.3(6) . . . . ?
B39 B35 C31 C43 151.7(5) . . . . ?
B39 B38 B42 B37 -139.2(5) . . . . ?
B39 B38 B42 B40 -38.2(6) . . . . ?
B39 B38 B42 B41 -102.7(6) . . . . ?
B39 B40 B41 B36 101.6(5) . . . . ?
B39 B40 B41 B37 -0.5(7) . . . . ?
B39 B40 B41 B42 -38.2(5) . . . . ?
B39 B40 B41 C32 62.1(7) . . . . ?
B39 B40 B42 B37 100.1(6) . . . . ?
B39 B40 B42 B38 37.7(5) . . . . ?
B39 B40 B42 B41 137.6(5) . . . . ?
B40 B35 B36 B41 38.6(6) . . . . ?
B40 B35 B36 C31 135.1(5) . . . . ?
B40 B35 B36 C32 99.2(5) . . . . ?
B40 B35 B39 B34 -136.3(6) . . . . ?
B40 B35 B39 B38 -98.6(6) . . . . ?
B40 B35 B39 B42 -36.0(6) . . . . ?
B40 B35 C31 B33 66.3(6) . . . . ?
B40 B35 C31 B34 101.7(5) . . . . ?
B40 B35 C31 B36 -38.6(5) . . . . ?
B40 B35 C31 C32 0.5(6) . . . . ?
B40 B35 C31 C43 -145.5(5) . . . . ?
B40 B36 B41 B37 99.7(6) . . . . ?
B40 B36 B41 B42 35.6(6) . . . . ?
B40 B36 B41 C32 135.1(5) . . . . ?
B40 B36 C31 B33 -65.7(7) . . . . ?
B40 B36 C31 B34 1.3(7) . . . . ?
B40 B36 C31 B35 39.6(6) . . . . ?
B40 B36 C31 C32 -98.8(6) . . . . ?
B40 B36 C31 C43 154.8(5) . . . . ?
B40 B36 C32 B33 65.7(6) . . . . ?
B40 B36 C32 B37 -2.4(7) . . . . ?
B40 B36 C32 B41 -39.8(5) . . . . ?
B40 B36 C32 C31 98.9(5) . . . . ?
B40 B36 C32 C52 -153.4(5) . . . . ?
B40 B39 B42 B37 -101.9(6) . . . . ?
B40 B39 B42 B38 -137.8(5) . . . . ?
B40 B39 B42 B41 -38.7(6) . . . . ?
B40 B41 B42 B37 138.0(6) . . . . ?
B40 B41 B42 B38 101.9(6) . . . . ?
B40 B41 B42 B39 38.6(6) . . . . ?
B40 B41 C32 B33 -64.7(7) . . . . ?
B40 B41 C32 B36 39.0(5) . . . . ?
B40 B41 C32 B37 -101.6(6) . . . . ?
B40 B41 C32 C31 1.6(7) . . . . ?
B40 B41 C32 C52 151.7(5) . . . . ?
B41 B36 B40 B35 -137.6(6) . . . . ?
B41 B36 B40 B39 -100.4(7) . . . . ?
B41 B36 B40 B42 -35.9(6) . . . . ?
B41 B36 C31 B33 -2.2(7) . . . . ?
B41 B36 C31 B34 64.8(7) . . . . ?
B41 B36 C31 B35 103.1(5) . . . . ?
B41 B36 C31 C32 -35.3(5) . . . . ?
B41 B36 C31 C43 -141.7(5) . . . . ?
B41 B36 C32 B33 105.5(5) . . . . ?
B41 B36 C32 B37 37.4(5) . . . . ?
B41 B36 C32 C31 138.7(5) . . . . ?
B41 B36 C32 C52 -113.6(6) . . . . ?
B41 B37 B38 B33 99.3(5) . . . . ?
B41 B37 B38 B34 63.5(7) . . . . ?
B41 B37 B38 B39 0.1(7) . . . . ?
B41 B37 B38 B42 -37.0(5) . . . . ?
B41 B37 B42 B38 138.8(6) . . . . ?
B41 B37 B42 B39 102.5(6) . . . . ?
B41 B37 B42 B40 38.2(6) . . . . ?
B41 B37 C32 B33 -141.5(6) . . . . ?
B41 B37 C32 B36 -37.4(5) . . . . ?
B41 B37 C32 C31 -102.3(6) . . . . ?
B41 B37 C32 C52 115.1(6) . . . . ?
B41 B40 B42 B37 -37.5(5) . . . . ?
B41 B40 B42 B38 -99.8(6) . . . . ?
B41 B40 B42 B39 -137.6(5) . . . . ?
B41 C32 C52 C53 -54.0(8) . . . . ?
B42 B37 B38 B33 136.3(5) . . . . ?
B42 B37 B38 B34 100.5(6) . . . . ?
B42 B37 B38 B39 37.1(5) . . . . ?
B42 B37 B41 B36 -99.9(7) . . . . ?
B42 B37 B41 B40 -37.2(5) . . . . ?
B42 B37 B41 C32 -135.5(6) . . . . ?
B42 B37 C32 B33 -102.7(6) . . . . ?
B42 B37 C32 B36 1.5(7) . . . . ?
B42 B37 C32 B41 38.8(5) . . . . ?
B42 B37 C32 C31 -63.5(6) . . . . ?
B42 B37 C32 C52 154.0(5) . . . . ?
B42 B38 B39 B34 136.5(5) . . . . ?
B42 B38 B39 B35 99.0(6) . . . . ?
B42 B38 B39 B40 36.6(5) . . . . ?
B42 B39 B40 B35 138.5(6) . . . . ?
B42 B39 B40 B36 101.0(7) . . . . ?
B42 B39 B40 B41 37.7(5) . . . . ?
B42 B40 B41 B36 139.9(6) . . . . ?
B42 B40 B41 B37 37.7(5) . . . . ?
B42 B40 B41 C32 100.4(6) . . . . ?
B42 B41 C32 B33 -2.6(9) . . . . ?
B42 B41 C32 B36 101.1(7) . . . . ?
B42 B41 C32 B37 -39.5(6) . . . . ?
B42 B41 C32 C31 63.7(8) . . . . ?
B42 B41 C32 C52 -146.2(6) . . . . ?
C1 B3 B4 B5 -33.8(4) . . . . ?
C1 B3 B4 B8 -135.4(5) . . . . ?
C1 B3 B4 B9 -97.2(5) . . . . ?
C1 B3 B7 B8 99.1(5) . . . . ?
C1 B3 B7 B11 -1.3(7) . . . . ?
C1 B3 B7 B12 61.7(6) . . . . ?
C1 B3 B7 C2 -35.6(4) . . . . ?
C1 B3 B8 B4 38.6(4) . . . . ?
C1 B3 B8 B7 -99.3(5) . . . . ?
C1 B3 B8 B9 0.3(6) . . . . ?
C1 B3 B8 B12 -62.3(6) . . . . ?
C1 B3 C2 B6 33.1(5) . . . . ?
C1 B3 C2 B7 138.5(5) . . . . ?
C1 B3 C2 B11 101.7(5) . . . . ?
C1 B3 C2 C22 -107.1(5) . . . . ?
C1 B4 B5 B6 -34.5(5) . . . . ?
C1 B4 B5 B9 -135.0(5) . . . . ?
C1 B4 B5 B10 -97.7(5) . . . . ?
C1 B4 B8 B3 -38.5(4) . . . . ?
C1 B4 B8 B7 -1.4(6) . . . . ?
C1 B4 B8 B9 98.8(5) . . . . ?
C1 B4 B8 B12 61.4(6) . . . . ?
C1 B4 B9 B5 38.7(5) . . . . ?
C1 B4 B9 B8 -99.6(5) . . . . ?
C1 B4 B9 B10 1.0(7) . . . . ?
C1 B4 B9 B12 -61.8(6) . . . . ?
C1 B5 B6 B10 -134.2(5) . . . . ?
C1 B5 B6 B11 -97.0(5) . . . . ?
C1 B5 B6 C2 -35.9(4) . . . . ?
C1 B5 B9 B4 -39.0(5) . . . . ?
C1 B5 B9 B8 -2.0(7) . . . . ?
C1 B5 B9 B10 99.0(5) . . . . ?
C1 B5 B9 B12 61.6(6) . . . . ?
C1 B5 B10 B6 39.7(4) . . . . ?
C1 B5 B10 B9 -99.0(5) . . . . ?
C1 B5 B10 B11 2.0(7) . . . . ?
C1 B5 B10 B12 -61.3(7) . . . . ?
C1 B6 B10 B5 -39.4(4) . . . . ?
C1 B6 B10 B9 -2.4(7) . . . . ?
C1 B6 B10 B11 98.5(5) . . . . ?
C1 B6 B10 B12 61.0(6) . . . . ?
C1 B6 B11 B7 2.5(7) . . . . ?
C1 B6 B11 B10 -99.1(5) . . . . ?
C1 B6 B11 B12 -61.6(6) . . . . ?
C1 B6 B11 C2 36.4(4) . . . . ?
C1 B6 C2 B3 -32.9(4) . . . . ?
C1 B6 C2 B7 -100.6(5) . . . . ?
C1 B6 C2 B11 -137.5(5) . . . . ?
C1 B6 C2 C22 107.3(5) . . . . ?
C1 C2 C22 C23 159.3(4) . . . . ?
C1 C13 C14 N15 -167.8(5) . . . . ?
C2 B3 B4 B5 2.4(6) . . . . ?
C2 B3 B4 B8 -99.2(5) . . . . ?
C2 B3 B4 B9 -61.0(6) . . . . ?
C2 B3 B4 C1 36.2(4) . . . . ?
C2 B3 B7 B8 134.8(5) . . . . ?
C2 B3 B7 B11 34.4(5) . . . . ?
C2 B3 B7 B12 97.3(5) . . . . ?
C2 B3 B8 B4 99.0(5) . . . . ?
C2 B3 B8 B7 -38.9(4) . . . . ?
C2 B3 B8 B9 60.7(6) . . . . ?
C2 B3 B8 B12 -1.9(6) . . . . ?
C2 B3 C1 B4 -137.8(5) . . . . ?
C2 B3 C1 B5 -100.8(5) . . . . ?
C2 B3 C1 B6 -32.8(4) . . . . ?
C2 B3 C1 C13 106.7(5) . . . . ?
C2 B6 B10 B5 -99.8(5) . . . . ?
C2 B6 B10 B9 -62.8(6) . . . . ?
C2 B6 B10 B11 38.1(4) . . . . ?
C2 B6 B10 B12 0.7(7) . . . . ?
C2 B6 B11 B7 -33.9(5) . . . . ?
C2 B6 B11 B10 -135.5(5) . . . . ?
C2 B6 B11 B12 -98.0(5) . . . . ?
C2 B6 C1 B3 33.0(5) . . . . ?
C2 B6 C1 B4 101.3(5) . . . . ?
C2 B6 C1 B5 138.4(5) . . . . ?
C2 B6 C1 C13 -106.1(5) . . . . ?
C2 B7 B8 B3 39.9(4) . . . . ?
C2 B7 B8 B4 2.1(6) . . . . ?
C2 B7 B8 B9 -61.4(6) . . . . ?
C2 B7 B8 B12 -98.2(5) . . . . ?
C2 B7 B11 B6 34.1(5) . . . . ?
C2 B7 B11 B10 97.9(6) . . . . ?
C2 B7 B11 B12 135.2(5) . . . . ?
C2 B7 B12 B8 100.4(5) . . . . ?
C2 B7 B12 B9 62.8(7) . . . . ?
C2 B7 B12 B10 -1.5(7) . . . . ?
C2 B7 B12 B11 -38.7(5) . . . . ?
C2 B11 B12 B7 38.8(5) . . . . ?
C2 B11 B12 B8 1.9(7) . . . . ?
C2 B11 B12 B9 -62.2(6) . . . . ?
C2 B11 B12 B10 -99.7(5) . . . . ?
C2 C1 C13 C14 154.9(5) . . . . ?
C2 C22 C23 N24 171.8(5) . . . . ?
C13 C1 C2 B3 -107.1(5) . . . . ?
C13 C1 C2 B6 107.8(6) . . . . ?
C13 C1 C2 B7 -145.4(5) . . . . ?
C13 C1 C2 B11 147.6(5) . . . . ?
C13 C1 C2 C22 0.4(7) . . . . ?
C13 C14 N15 C16 -97.3(7) . . . . ?
C13 C14 N15 N21 86.2(6) . . . . ?
C14 N15 N21 C19 176.7(5) . . . . ?
C14 N15 N21 Cu1 -5.9(6) . . . . ?
C16 C18 C19 C20 -179.0(7) . . . . ?
C16 C18 C19 N21 0.0(7) . . . . ?
C16 N15 N21 C19 -0.5(6) . . . . ?
C16 N15 N21 Cu1 177.0(4) . . . . ?
C17 C16 C18 C19 177.9(7) . . . . ?
C17 C16 N15 C14 5.4(9) . . . . ?
C17 C16 N15 N21 -177.9(6) . . . . ?
C18 C16 N15 C14 -176.2(5) . . . . ?
C18 C16 N15 N21 0.5(6) . . . . ?
C18 C19 N21 Cu1 -177.1(4) . . . . ?
C18 C19 N21 N15 0.3(6) . . . . ?
C20 C19 N21 Cu1 2.1(8) . . . . ?
C20 C19 N21 N15 179.4(5) . . . . ?
C22 C23 N24 C25 -80.6(7) . . . . ?
C22 C23 N24 N30 91.2(6) . . . . ?
C23 N24 N30 C28 -173.8(5) . . . . ?
C23 N24 N30 Cu4 10.2(7) . . . 2_646 ?
C25 C27 C28 C29 -179.5(7) . . . . ?
C25 C27 C28 N30 -0.9(8) . . . . ?
C25 N24 N30 C28 -0.7(6) . . . . ?
C25 N24 N30 Cu4 -176.7(4) . . . 2_646 ?
C26 C25 C27 C28 -179.7(7) . . . . ?
C26 C25 N24 C23 -7.2(9) . . . . ?
C26 C25 N24 N30 -179.7(5) . . . . ?
C27 C25 N24 C23 172.7(5) . . . . ?
C27 C25 N24 N30 0.2(7) . . . . ?
C27 C28 N30 Cu4 176.8(4) . . . 2_646 ?
C27 C28 N30 N24 1.0(7) . . . . ?
C29 C28 N30 Cu4 -4.5(9) . . . 2_646 ?
C29 C28 N30 N24 179.7(6) . . . . ?
C31 B33 B34 B35 -33.0(4) . . . . ?
C31 B33 B34 B38 -134.1(5) . . . . ?
C31 B33 B34 B39 -97.2(5) . . . . ?
C31 B33 B37 B38 99.5(5) . . . . ?
C31 B33 B37 B41 -3.1(7) . . . . ?
C31 B33 B37 B42 60.0(6) . . . . ?
C31 B33 B37 C32 -36.7(4) . . . . ?
C31 B33 B38 B34 40.1(4) . . . . ?
C31 B33 B38 B37 -99.0(6) . . . . ?
C31 B33 B38 B39 3.8(7) . . . . ?
C31 B33 B38 B42 -60.0(7) . . . . ?
C31 B33 C32 B36 32.8(4) . . . . ?
C31 B33 C32 B37 137.6(5) . . . . ?
C31 B33 C32 B41 100.8(6) . . . . ?
C31 B33 C32 C52 -111.9(5) . . . . ?
C31 B34 B35 B36 -34.7(4) . . . . ?
C31 B34 B35 B39 -135.6(5) . . . . ?
C31 B34 B35 B40 -96.6(6) . . . . ?
C31 B34 B38 B33 -40.1(4) . . . . ?
C31 B34 B38 B37 -3.4(7) . . . . ?
C31 B34 B38 B39 99.1(5) . . . . ?
C31 B34 B38 B42 60.1(6) . . . . ?
C31 B34 B39 B35 38.1(5) . . . . ?
C31 B34 B39 B38 -99.7(5) . . . . ?
C31 B34 B39 B40 -0.3(7) . . . . ?
C31 B34 B39 B42 -61.4(6) . . . . ?
C31 B35 B36 B40 -135.1(5) . . . . ?
C31 B35 B36 B41 -96.5(6) . . . . ?
C31 B35 B36 C32 -35.9(4) . . . . ?
C31 B35 B39 B34 -38.6(5) . . . . ?
C31 B35 B39 B38 -0.9(7) . . . . ?
C31 B35 B39 B40 97.7(6) . . . . ?
C31 B35 B39 B42 61.6(6) . . . . ?
C31 B35 B40 B36 38.3(5) . . . . ?
C31 B35 B40 B39 -100.3(5) . . . . ?
C31 B35 B40 B41 0.6(7) . . . . ?
C31 B35 B40 B42 -62.6(7) . . . . ?
C31 B36 B40 B35 -38.6(5) . . . . ?
C31 B36 B40 B39 -1.4(8) . . . . ?
C31 B36 B40 B41 98.9(6) . . . . ?
C31 B36 B40 B42 63.1(8) . . . . ?
C31 B36 B41 B37 0.1(7) . . . . ?
C31 B36 B41 B40 -99.6(6) . . . . ?
C31 B36 B41 B42 -64.0(7) . . . . ?
C31 B36 B41 C32 35.5(4) . . . . ?
C31 B36 C32 B33 -33.2(4) . . . . ?
C31 B36 C32 B37 -101.4(5) . . . . ?
C31 B36 C32 B41 -138.7(5) . . . . ?
C31 B36 C32 C52 107.7(5) . . . . ?
C31 C32 C52 C53 93.4(6) . . . . ?
C31 C43 C44 N45 -170.9(4) . . . . ?
C32 B33 B34 B35 2.7(6) . . . . ?
C32 B33 B34 B38 -98.4(5) . . . . ?
C32 B33 B34 B39 -61.5(6) . . . . ?
C32 B33 B34 C31 35.7(4) . . . . ?
C32 B33 B37 B38 136.2(6) . . . . ?
C32 B33 B37 B41 33.6(5) . . . . ?
C32 B33 B37 B42 96.7(6) . . . . ?
C32 B33 B38 B34 101.0(5) . . . . ?
C32 B33 B38 B37 -38.0(5) . . . . ?
C32 B33 B38 B39 64.8(6) . . . . ?
C32 B33 B38 B42 0.9(7) . . . . ?
C32 B33 C31 B34 -139.0(5) . . . . ?
C32 B33 C31 B35 -103.0(5) . . . . ?
C32 B33 C31 B36 -33.6(5) . . . . ?
C32 B33 C31 C43 106.5(5) . . . . ?
C32 B36 B40 B35 -99.3(5) . . . . ?
C32 B36 B40 B39 -62.1(7) . . . . ?
C32 B36 B40 B41 38.2(5) . . . . ?
C32 B36 B40 B42 2.4(8) . . . . ?
C32 B36 B41 B37 -35.4(5) . . . . ?
C32 B36 B41 B40 -135.1(5) . . . . ?
C32 B36 B41 B42 -99.5(7) . . . . ?
C32 B36 C31 B33 33.1(5) . . . . ?
C32 B36 C31 B34 100.1(5) . . . . ?
C32 B36 C31 B35 138.4(5) . . . . ?
C32 B36 C31 C43 -106.4(5) . . . . ?
C32 B37 B38 B33 38.0(5) . . . . ?
C32 B37 B38 B34 2.1(8) . . . . ?
C32 B37 B38 B39 -61.2(7) . . . . ?
C32 B37 B38 B42 -98.3(6) . . . . ?
C32 B37 B41 B36 35.6(5) . . . . ?
C32 B37 B41 B40 98.4(5) . . . . ?
C32 B37 B41 B42 135.5(6) . . . . ?
C32 B37 B42 B38 100.8(5) . . . . ?
C32 B37 B42 B39 64.4(6) . . . . ?
C32 B37 B42 B40 0.1(7) . . . . ?
C32 B37 B42 B41 -38.0(5) . . . . ?
C32 B41 B42 B37 39.2(6) . . . . ?
C32 B41 B42 B38 3.1(9) . . . . ?
C32 B41 B42 B39 -60.2(8) . . . . ?
C32 B41 B42 B40 -98.8(6) . . . . ?
C32 C31 C43 C44 -178.7(4) . . . . ?
C32 C52 C53 N54 171.5(4) . . . . ?
C43 C31 C32 B33 -106.6(5) . . . . ?
C43 C31 C32 B36 108.8(5) . . . . ?
C43 C31 C32 B37 -146.2(5) . . . . ?
C43 C31 C32 B41 147.1(5) . . . . ?
C43 C31 C32 C52 -4.3(7) . . . . ?
C43 C44 N45 C46 82.7(6) . . . . ?
C43 C44 N45 N51 -84.5(5) . . . . ?
C44 N45 N51 C49 169.9(4) . . . . ?
C44 N45 N51 Cu3 -13.8(6) . . . . ?
C46 C48 C49 C50 176.4(7) . . . . ?
C46 C48 C49 N51 -0.9(7) . . . . ?
C46 N45 N51 C49 1.0(6) . . . . ?
C46 N45 N51 Cu3 177.2(4) . . . . ?
C47 C46 C48 C49 -177.0(6) . . . . ?
C47 C46 N45 C44 9.1(8) . . . . ?
C47 C46 N45 N51 177.1(5) . . . . ?
C48 C46 N45 C44 -169.6(5) . . . . ?
C48 C46 N45 N51 -1.6(6) . . . . ?
C48 C49 N51 Cu3 -176.2(4) . . . . ?
C48 C49 N51 N45 0.0(6) . . . . ?
C50 C49 N51 Cu3 6.2(9) . . . . ?
C50 C49 N51 N45 -177.6(6) . . . . ?
C52 C53 N54 C55 96.4(7) . . . . ?
C52 C53 N54 N60 -82.4(6) . . . . ?
C53 N54 N60 C58 -178.1(5) . . . . ?
C53 N54 N60 Cu2 3.8(7) . . . . ?
C55 C57 C58 C59 178.3(6) . . . . ?
C55 C57 C58 N60 -0.1(7) . . . . ?
C55 N54 N60 C58 2.9(6) . . . . ?
C55 N54 N60 Cu2 -175.1(4) . . . . ?
C56 C55 C57 C58 -179.8(7) . . . . ?
C56 C55 N54 C53 -0.3(10) . . . . ?
C56 C55 N54 N60 178.5(6) . . . . ?
C57 C55 N54 C53 178.2(6) . . . . ?
C57 C55 N54 N60 -3.0(7) . . . . ?
C57 C58 N60 Cu2 176.2(4) . . . . ?
C57 C58 N60 N54 -1.7(6) . . . . ?
C59 C58 N60 Cu2 -2.4(8) . . . . ?
C59 C58 N60 N54 179.7(5) . . . . ?
N15 C16 C18 C19 -0.3(7) . . . . ?
N24 C25 C27 C28 0.5(7) . . . . ?
N45 C46 C48 C49 1.5(7) . . . . ?
N54 C55 C57 C58 1.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 285.4 65.2 '2 acetonitrile'
2 0.500 0.500 0.000 285.4 65.2 '2 acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
