# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_wmj18021_0m
_database_code_depnum_ccdc_archive 'CCDC 1910714'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H26 B11 Cu N2'
_chemical_formula_sum            'C9 H26 B11 Cu N2'
_chemical_formula_weight         344.77
_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 0.0150 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9170 3.6940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1076(7)
_cell_length_b                   7.1263(2)
_cell_length_c                   19.4860(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.529(2)
_cell_angle_gamma                90
_cell_volume                     3674.60(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3790
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.84
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    6.329
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1776 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.7132. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.938
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2343
_reflns_number_total             3494
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.266
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.013
_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)+(0.0291P)²+5.8243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1006
_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:
 C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10),
 B11(H11)
2.d Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68597(2) 0.42340(7) 0.30577(2) 0.02506(16) Uani 1 1 d . . . . .
N1 N 0.72030(12) 0.6241(4) 0.36747(15) 0.0282(8) Uani 1 1 d . . . . .
H1 H 0.7485(13) 0.647(5) 0.3632(18) 0.033(12) Uiso 1 1 d . . . . .
N2 N 0.61723(11) 0.4786(5) 0.32231(16) 0.0272(7) Uani 1 1 d . . . . .
H2A H 0.5985(13) 0.370(5) 0.3152(17) 0.036(11) Uiso 1 1 d . . . . .
H2B H 0.6031(14) 0.564(6) 0.293(2) 0.048(13) Uiso 1 1 d . . . . .
C1 C 0.54051(13) -0.0650(5) 0.09665(17) 0.0258(8) Uani 1 1 d . . . . .
H1A H 0.5113(10) -0.1204(19) 0.0689(10) 0.031 Uiso 1 1 calc GR . . . .
C2 C 0.68826(13) 0.2179(5) 0.23577(17) 0.0251(8) Uani 1 1 d . . . . .
C3 C 0.73059(14) 0.2710(6) 0.26297(19) 0.0331(10) Uani 1 1 d . . . . .
C4 C 0.72712(15) 0.9264(5) 0.4270(2) 0.0436(10) Uani 1 1 d . . . . .
H4A H 0.7630 0.9146 0.4262 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.7235 0.9468 0.4754 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.7126 1.0331 0.3978 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.69990(13) 0.7498(5) 0.39877(17) 0.0276(8) Uani 1 1 d . . . . .
C6 C 0.64640(13) 0.7362(5) 0.40602(18) 0.0284(9) Uani 1 1 d . . . . .
H6A H 0.6266 0.8268 0.3725 0.034 Uiso 1 1 calc R . . . .
H6B H 0.6454 0.7806 0.4538 0.034 Uiso 1 1 calc R . . . .
C7 C 0.61818(12) 0.5474(5) 0.39501(17) 0.0273(9) Uani 1 1 d . . . . .
C8 C 0.64386(13) 0.3980(5) 0.44664(17) 0.0329(9) Uani 1 1 d . . . . .
H8A H 0.6257 0.2788 0.4364 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.6435 0.4372 0.4947 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.6789 0.3820 0.4420 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.56403(13) 0.5775(6) 0.4038(2) 0.0427(10) Uani 1 1 d . . . . .
H9A H 0.5472 0.6697 0.3693 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.5646 0.6236 0.4513 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.5456 0.4583 0.3964 0.064 Uiso 1 1 calc GR . . . .
B2 B 0.53226(14) 0.0806(6) 0.16251(19) 0.0257(9) Uani 1 1 d . . . . .
H2 H 0.4951 0.1158 0.1757 0.031 Uiso 1 1 calc R . . . .
B3 B 0.56018(14) -0.1447(6) 0.1805(2) 0.0257(10) Uani 1 1 d . . . . .
H3A H 0.5414 -0.2576 0.2056 0.031 Uiso 1 1 calc R . . . .
B4 B 0.59364(14) -0.1966(6) 0.1140(2) 0.0251(9) Uani 1 1 d . . . . .
H4 H 0.5967 -0.3439 0.0954 0.030 Uiso 1 1 calc R . . . .
B5 B 0.58681(15) -0.0036(6) 0.0553(2) 0.0244(9) Uani 1 1 d . . . . .
H5 H 0.5855 -0.0234 -0.0021 0.029 Uiso 1 1 calc R . . . .
B6 B 0.54926(15) 0.1664(6) 0.0856(2) 0.0247(9) Uani 1 1 d . . . . .
H6 H 0.5231 0.2591 0.0479 0.030 Uiso 1 1 calc R . . . .
B7 B 0.58849(14) 0.0531(6) 0.22777(19) 0.0227(9) Uani 1 1 d . . . . .
H7 H 0.5891 0.0717 0.2850 0.027 Uiso 1 1 calc R . . . .
B8 B 0.62674(14) -0.1188(6) 0.1977(2) 0.0244(9) Uani 1 1 d . . . . .
H8 H 0.6526 -0.2136 0.2350 0.029 Uiso 1 1 calc R . . . .
B9 B 0.64322(15) -0.0317(6) 0.1200(2) 0.0250(10) Uani 1 1 d . . . . .
H9 H 0.6799 -0.0691 0.1058 0.030 Uiso 1 1 calc R . . . .
B10 B 0.61529(14) 0.1951(6) 0.1023(2) 0.0250(9) Uani 1 1 d . . . . .
H10 H 0.6336 0.3080 0.0766 0.030 Uiso 1 1 calc R . . . .
B11 B 0.58115(14) 0.2473(6) 0.16869(19) 0.0221(9) Uani 1 1 d . . . . .
H11 H 0.5768 0.3945 0.1867 0.027 Uiso 1 1 calc R . . . .
B12 B 0.64008(14) 0.1247(5) 0.1908(2) 0.0225(9) Uani 1 1 d . . . . .
H3 H 0.7636(12) 0.282(5) 0.2712(17) 0.027 Uiso 1 1 d 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
Cu1 N1 1.967(3) . ?
Cu1 N2 1.998(3) . ?
Cu1 C2 2.011(3) . ?
Cu1 C3 1.943(4) . ?
N1 H1 0.80(3) . ?
N1 C5 1.276(4) . ?
N2 H2A 0.92(4) . ?
N2 H2B 0.87(4) . ?
N2 C7 1.494(4) . ?
C1 H1A 0.94(3) . ?
C1 B2 1.702(5) . ?
C1 B3 1.702(5) . ?
C1 B4 1.690(5) . ?
C1 B5 1.689(5) . ?
C1 B6 1.686(5) . ?
C2 C3 1.215(4) . ?
C2 B12 1.555(5) . ?
C3 H3 0.88(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.501(5) . ?
C5 C6 1.490(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.539(5) . ?
C7 C8 1.525(5) . ?
C7 C9 1.529(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B2 H2 1.1200 . ?
B2 B3 1.777(6) . ?
B2 B6 1.769(5) . ?
B2 B7 1.771(5) . ?
B2 B11 1.764(5) . ?
B3 H3A 1.1200 . ?
B3 B4 1.773(5) . ?
B3 B7 1.766(6) . ?
B3 B8 1.772(5) . ?
B4 H4 1.1200 . ?
B4 B5 1.773(6) . ?
B4 B8 1.771(5) . ?
B4 B9 1.770(6) . ?
B5 H5 1.1200 . ?
B5 B6 1.765(6) . ?
B5 B9 1.769(5) . ?
B5 B10 1.770(6) . ?
B6 H6 1.1200 . ?
B6 B10 1.760(5) . ?
B6 B11 1.758(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.784(5) . ?
B7 B11 1.784(5) . ?
B7 B12 1.782(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.782(5) . ?
B8 B12 1.784(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.786(6) . ?
B9 B12 1.790(5) . ?
B10 H10 1.1200 . ?
B10 B11 1.785(5) . ?
B10 B12 1.780(5) . ?
B11 H11 1.1200 . ?
B11 B12 1.790(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
N1 Cu1 N2 95.30(13) . . ?
N1 Cu1 C2 149.71(14) . . ?
N2 Cu1 C2 114.82(13) . . ?
C3 Cu1 N1 114.37(15) . . ?
C3 Cu1 N2 150.28(15) . . ?
C3 Cu1 C2 35.74(13) . . ?
Cu1 N1 H1 115(3) . . ?
C5 N1 Cu1 127.3(3) . . ?
C5 N1 H1 116(3) . . ?
Cu1 N2 H2A 108(2) . . ?
Cu1 N2 H2B 109(3) . . ?
H2A N2 H2B 110(3) . . ?
C7 N2 Cu1 113.1(2) . . ?
C7 N2 H2A 108(2) . . ?
C7 N2 H2B 108(3) . . ?
B2 C1 H1A 117.2 . . ?
B3 C1 H1A 117.4 . . ?
B3 C1 B2 62.9(2) . . ?
B4 C1 H1A 117.1 . . ?
B4 C1 B2 115.6(3) . . ?
B4 C1 B3 63.0(2) . . ?
B5 C1 H1A 117.0 . . ?
B5 C1 B2 115.7(3) . . ?
B5 C1 B3 115.7(3) . . ?
B5 C1 B4 63.3(2) . . ?
B6 C1 H1A 117.4 . . ?
B6 C1 B2 62.9(2) . . ?
B6 C1 B3 115.2(3) . . ?
B6 C1 B4 115.5(3) . . ?
B6 C1 B5 63.0(2) . . ?
C3 C2 Cu1 69.1(2) . . ?
C3 C2 B12 167.6(3) . . ?
B12 C2 Cu1 123.2(2) . . ?
Cu1 C3 H3 125(2) . . ?
C2 C3 Cu1 75.2(2) . . ?
C2 C3 H3 160(2) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 122.1(3) . . ?
C6 C5 C4 115.5(3) . . ?
C5 C6 H6A 107.2 . . ?
C5 C6 H6B 107.2 . . ?
C5 C6 C7 120.6(3) . . ?
H6A C6 H6B 106.8 . . ?
C7 C6 H6A 107.2 . . ?
C7 C6 H6B 107.2 . . ?
N2 C7 C6 109.0(3) . . ?
N2 C7 C8 107.9(3) . . ?
N2 C7 C9 109.4(3) . . ?
C8 C7 C6 112.1(3) . . ?
C8 C7 C9 109.6(3) . . ?
C9 C7 C6 108.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 B2 H2 125.5 . . ?
C1 B2 B3 58.5(2) . . ?
C1 B2 B6 58.1(2) . . ?
C1 B2 B7 103.9(3) . . ?
C1 B2 B11 104.0(3) . . ?
B3 B2 H2 121.5 . . ?
B6 B2 H2 121.9 . . ?
B6 B2 B3 107.5(3) . . ?
B6 B2 B7 107.7(3) . . ?
B7 B2 H2 122.5 . . ?
B7 B2 B3 59.7(2) . . ?
B11 B2 H2 122.2 . . ?
B11 B2 B3 108.3(3) . . ?
B11 B2 B6 59.7(2) . . ?
B11 B2 B7 60.6(2) . . ?
C1 B3 B2 58.5(2) . . ?
C1 B3 H3A 125.5 . . ?
C1 B3 B4 58.2(2) . . ?
C1 B3 B7 104.2(3) . . ?
C1 B3 B8 104.0(3) . . ?
B2 B3 H3A 121.3 . . ?
B4 B3 B2 107.9(3) . . ?
B4 B3 H3A 121.5 . . ?
B7 B3 B2 60.0(2) . . ?
B7 B3 H3A 122.2 . . ?
B7 B3 B4 108.3(3) . . ?
B7 B3 B8 60.6(2) . . ?
B8 B3 B2 108.4(3) . . ?
B8 B3 H3A 122.2 . . ?
B8 B3 B4 60.0(2) . . ?
C1 B4 B3 58.8(2) . . ?
C1 B4 H4 125.2 . . ?
C1 B4 B5 58.3(2) . . ?
C1 B4 B8 104.5(3) . . ?
C1 B4 B9 104.3(3) . . ?
B3 B4 H4 121.2 . . ?
B5 B4 B3 108.1(3) . . ?
B5 B4 H4 121.5 . . ?
B8 B4 B3 60.0(2) . . ?
B8 B4 H4 122.2 . . ?
B8 B4 B5 108.2(3) . . ?
B9 B4 B3 108.4(3) . . ?
B9 B4 H4 122.3 . . ?
B9 B4 B5 59.9(2) . . ?
B9 B4 B8 60.4(2) . . ?
C1 B5 B4 58.4(2) . . ?
C1 B5 H5 125.3 . . ?
C1 B5 B6 58.4(2) . . ?
C1 B5 B9 104.4(3) . . ?
C1 B5 B10 104.2(3) . . ?
B4 B5 H5 121.5 . . ?
B6 B5 B4 107.7(3) . . ?
B6 B5 H5 121.7 . . ?
B6 B5 B9 108.1(3) . . ?
B6 B5 B10 59.7(2) . . ?
B9 B5 B4 60.0(2) . . ?
B9 B5 H5 122.1 . . ?
B9 B5 B10 60.6(2) . . ?
B10 B5 B4 108.3(3) . . ?
B10 B5 H5 122.2 . . ?
C1 B6 B2 59.0(2) . . ?
C1 B6 B5 58.6(2) . . ?
C1 B6 H6 125.0 . . ?
C1 B6 B10 104.8(3) . . ?
C1 B6 B11 105.0(3) . . ?
B2 B6 H6 121.0 . . ?
B5 B6 B2 108.7(3) . . ?
B5 B6 H6 121.0 . . ?
B10 B6 B2 109.0(3) . . ?
B10 B6 B5 60.3(2) . . ?
B10 B6 H6 121.8 . . ?
B11 B6 B2 60.0(2) . . ?
B11 B6 B5 109.2(3) . . ?
B11 B6 H6 121.7 . . ?
B11 B6 B10 61.0(2) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 108.1(3) . . ?
B2 B7 B11 59.5(2) . . ?
B2 B7 B12 107.9(3) . . ?
B3 B7 B2 60.3(2) . . ?
B3 B7 H7 121.7 . . ?
B3 B7 B8 59.9(2) . . ?
B3 B7 B11 107.9(3) . . ?
B3 B7 B12 107.9(3) . . ?
B8 B7 H7 121.6 . . ?
B11 B7 H7 121.8 . . ?
B11 B7 B8 108.2(3) . . ?
B12 B7 H7 121.7 . . ?
B12 B7 B8 60.0(2) . . ?
B12 B7 B11 60.3(2) . . ?
B3 B8 B7 59.6(2) . . ?
B3 B8 H8 122.0 . . ?
B3 B8 B9 107.9(3) . . ?
B3 B8 B12 107.6(3) . . ?
B4 B8 B3 60.1(2) . . ?
B4 B8 B7 107.6(3) . . ?
B4 B8 H8 121.9 . . ?
B4 B8 B9 59.8(2) . . ?
B4 B8 B12 107.8(3) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B12 59.9(2) . . ?
B9 B8 B7 108.1(3) . . ?
B9 B8 H8 121.6 . . ?
B9 B8 B12 60.3(2) . . ?
B12 B8 H8 121.8 . . ?
B4 B9 B8 59.8(2) . . ?
B4 B9 H9 121.9 . . ?
B4 B9 B10 107.7(3) . . ?
B4 B9 B12 107.5(3) . . ?
B5 B9 B4 60.1(2) . . ?
B5 B9 B8 107.9(3) . . ?
B5 B9 H9 121.9 . . ?
B5 B9 B10 59.7(2) . . ?
B5 B9 B12 107.5(3) . . ?
B8 B9 H9 121.8 . . ?
B8 B9 B10 107.7(3) . . ?
B8 B9 B12 59.9(2) . . ?
B10 B9 H9 122.0 . . ?
B10 B9 B12 59.7(2) . . ?
B12 B9 H9 122.1 . . ?
B5 B10 B9 59.7(2) . . ?
B5 B10 H10 121.9 . . ?
B5 B10 B11 107.8(3) . . ?
B5 B10 B12 107.8(3) . . ?
B6 B10 B5 60.0(2) . . ?
B6 B10 B9 107.6(3) . . ?
B6 B10 H10 122.2 . . ?
B6 B10 B11 59.5(2) . . ?
B6 B10 B12 107.5(3) . . ?
B9 B10 H10 121.7 . . ?
B11 B10 B9 108.3(3) . . ?
B11 B10 H10 121.7 . . ?
B12 B10 B9 60.3(2) . . ?
B12 B10 H10 121.7 . . ?
B12 B10 B11 60.3(2) . . ?
B2 B11 B7 59.9(2) . . ?
B2 B11 B10 108.1(3) . . ?
B2 B11 H11 121.5 . . ?
B2 B11 B12 107.8(3) . . ?
B6 B11 B2 60.3(2) . . ?
B6 B11 B7 107.6(3) . . ?
B6 B11 B10 59.6(2) . . ?
B6 B11 H11 122.1 . . ?
B6 B11 B12 107.2(3) . . ?
B7 B11 B10 107.6(3) . . ?
B7 B11 H11 121.9 . . ?
B7 B11 B12 59.8(2) . . ?
B10 B11 H11 121.9 . . ?
B10 B11 B12 59.7(2) . . ?
B12 B11 H11 122.1 . . ?
C2 B12 B7 122.1(3) . . ?
C2 B12 B8 122.1(3) . . ?
C2 B12 B9 121.7(3) . . ?
C2 B12 B10 121.3(3) . . ?
C2 B12 B11 121.6(3) . . ?
B7 B12 B8 60.0(2) . . ?
B7 B12 B9 107.8(3) . . ?
B7 B12 B11 59.9(2) . . ?
B8 B12 B9 59.8(2) . . ?
B8 B12 B11 107.9(3) . . ?
B10 B12 B7 107.9(3) . . ?
B10 B12 B8 107.9(3) . . ?
B10 B12 B9 60.0(2) . . ?
B10 B12 B11 60.0(2) . . ?
B11 B12 B9 107.9(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_171122_zk_cu_pipr3
_database_code_depnum_ccdc_archive 'CCDC 1910721'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Cu P2, C3 H12 B11'
_chemical_formula_sum            'C21 H54 B11 Cu P2'
_chemical_formula_weight         551.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o B P CU'
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'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9970(7)
_cell_length_b                   15.5376(7)
_cell_length_c                   17.7707(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.697(5)
_cell_angle_gamma                90
_cell_volume                     3308.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3864
_cell_measurement_theta_min      3.1942
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13418
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   53.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -26.00   64.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000  -30.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0468667000
_diffrn_orient_matrix_UB_12      0.0192472000
_diffrn_orient_matrix_UB_13      -0.0161638000
_diffrn_orient_matrix_UB_21      0.0355581000
_diffrn_orient_matrix_UB_22      -0.0184676000
_diffrn_orient_matrix_UB_23      0.0286306000
_diffrn_orient_matrix_UB_31      0.0066222000
_diffrn_orient_matrix_UB_32      -0.0370337000
_diffrn_orient_matrix_UB_33      -0.0227091000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4378
_reflns_number_total             6266
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.298
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.018
_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)+(0.0428P)²+0.7507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C17(H17), C21(H21), C24(H24), C27(H27)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
2.d Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
2.e :
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27620(3) 0.79301(2) 0.58746(2) 0.05394(13) Uani 1 1 d . . . . .
P1 P 0.27574(6) 0.71447(4) 0.48405(3) 0.04234(17) Uani 1 1 d . . . . .
P2 P 0.29436(6) 0.87604(4) 0.68794(4) 0.04562(18) Uani 1 1 d . . . . .
C1 C 0.1471(3) 0.1427(2) 0.45035(18) 0.0702(9) Uani 1 1 d . . . . .
H1 H 0.1163(10) 0.0946(16) 0.4783(9) 0.084 Uiso 1 1 calc GR . . . .
B11 B 0.2483(3) 0.3003(2) 0.35916(18) 0.0537(8) Uani 1 1 d . . . . .
C2 C 0.2943(3) 0.3779(2) 0.31545(17) 0.0694(8) Uani 1 1 d . . . . .
C3 C 0.3242(4) 0.4378(2) 0.2824(2) 0.0992(13) Uani 1 1 d . . . . .
H3 H 0.3481 0.4855 0.2560 0.119 Uiso 1 1 calc R . . . .
C11 C 0.4122(2) 0.66269(19) 0.47519(16) 0.0596(7) Uani 1 1 d . . . . .
H11 H 0.4665 0.7098 0.4787 0.072 Uiso 1 1 calc R . . . .
C12 C 0.4419(2) 0.6049(2) 0.54275(18) 0.0732(9) Uani 1 1 d . . . . .
H12A H 0.4248 0.6342 0.5883 0.110 Uiso 1 1 calc GR . . . .
H12B H 0.5200 0.5916 0.5438 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.3994 0.5526 0.5386 0.110 Uiso 1 1 calc GR . . . .
C13 C 0.4322(3) 0.6189(2) 0.4008(2) 0.0995(12) Uani 1 1 d . . . . .
H13A H 0.3860 0.5686 0.3957 0.149 Uiso 1 1 calc GR . . . .
H13B H 0.5092 0.6024 0.3995 0.149 Uiso 1 1 calc GR . . . .
H13C H 0.4142 0.6579 0.3601 0.149 Uiso 1 1 calc GR . . . .
C14 C 0.1604(3) 0.63703(18) 0.47936(16) 0.0629(8) Uani 1 1 d . . . . .
H14 H 0.0938 0.6728 0.4840 0.076 Uiso 1 1 calc R . . . .
C15 C 0.1600(3) 0.5784(2) 0.54764(19) 0.0853(11) Uani 1 1 d . . . . .
H15A H 0.2190 0.5370 0.5450 0.128 Uiso 1 1 calc GR . . . .
H15B H 0.0896 0.5490 0.5484 0.128 Uiso 1 1 calc GR . . . .
H15C H 0.1710 0.6121 0.5927 0.128 Uiso 1 1 calc GR . . . .
C16 C 0.1386(4) 0.5899(3) 0.4066(2) 0.1205(16) Uani 1 1 d . . . . .
H16A H 0.1355 0.6303 0.3657 0.181 Uiso 1 1 calc GR . . . .
H16B H 0.0688 0.5599 0.4079 0.181 Uiso 1 1 calc GR . . . .
H16C H 0.1976 0.5494 0.3996 0.181 Uiso 1 1 calc GR . . . .
C17 C 0.2541(2) 0.78473(16) 0.40134(14) 0.0531(7) Uani 1 1 d . . . . .
H17 H 0.2455 0.7486 0.3562 0.064 Uiso 1 1 calc R . . . .
C18 C 0.3528(3) 0.8444(2) 0.39269(18) 0.0739(9) Uani 1 1 d . . . . .
H18A H 0.3646 0.8780 0.4377 0.111 Uiso 1 1 calc GR . . . .
H18B H 0.3378 0.8821 0.3506 0.111 Uiso 1 1 calc GR . . . .
H18C H 0.4183 0.8110 0.3843 0.111 Uiso 1 1 calc GR . . . .
C19 C 0.1477(3) 0.8373(2) 0.40858(19) 0.0834(10) Uani 1 1 d . . . . .
H19A H 0.0849 0.7992 0.4107 0.125 Uiso 1 1 calc GR . . . .
H19B H 0.1374 0.8747 0.3658 0.125 Uiso 1 1 calc GR . . . .
H19C H 0.1537 0.8711 0.4538 0.125 Uiso 1 1 calc GR . . . .
C21 C 0.4229(3) 0.9404(2) 0.68276(18) 0.0709(8) Uani 1 1 d . . . . .
H21 H 0.4826 0.8973 0.6869 0.085 Uiso 1 1 calc R . . . .
C22 C 0.4510(3) 1.0015(3) 0.7469(2) 0.1107(14) Uani 1 1 d . . . . .
H22A H 0.4048 1.0518 0.7418 0.166 Uiso 1 1 calc GR . . . .
H22B H 0.5280 1.0180 0.7458 0.166 Uiso 1 1 calc GR . . . .
H22C H 0.4381 0.9736 0.7939 0.166 Uiso 1 1 calc GR . . . .
C23 C 0.4349(3) 0.9784(2) 0.6053(2) 0.0933(11) Uani 1 1 d . . . . .
H23A H 0.4171 0.9355 0.5678 0.140 Uiso 1 1 calc GR . . . .
H23B H 0.5102 0.9976 0.6005 0.140 Uiso 1 1 calc GR . . . .
H23C H 0.3849 1.0263 0.5985 0.140 Uiso 1 1 calc GR . . . .
C24 C 0.1700(2) 0.94259(17) 0.70074(15) 0.0568(7) Uani 1 1 d . . . . .
H24 H 0.1079 0.9018 0.7023 0.068 Uiso 1 1 calc R . . . .
C25 C 0.1668(3) 0.9938(2) 0.7739(2) 0.0907(11) Uani 1 1 d . . . . .
H25A H 0.1850 0.9565 0.8158 0.136 Uiso 1 1 calc GR . . . .
H25B H 0.0934 1.0171 0.7787 0.136 Uiso 1 1 calc GR . . . .
H25C H 0.2201 1.0398 0.7731 0.136 Uiso 1 1 calc GR . . . .
C26 C 0.1433(3) 0.9989(2) 0.6323(2) 0.0808(10) Uani 1 1 d . . . . .
H26A H 0.1979 1.0439 0.6300 0.121 Uiso 1 1 calc GR . . . .
H26B H 0.0706 1.0238 0.6361 0.121 Uiso 1 1 calc GR . . . .
H26C H 0.1446 0.9645 0.5874 0.121 Uiso 1 1 calc GR . . . .
C27 C 0.3124(3) 0.81006(18) 0.77387(15) 0.0617(8) Uani 1 1 d . . . . .
H27 H 0.3269 0.8483 0.8171 0.074 Uiso 1 1 calc R . . . .
C28 C 0.4115(3) 0.7501(2) 0.7674(2) 0.0940(11) Uani 1 1 d . . . . .
H28A H 0.4019 0.7165 0.7222 0.141 Uiso 1 1 calc GR . . . .
H28B H 0.4164 0.7124 0.8103 0.141 Uiso 1 1 calc GR . . . .
H28C H 0.4787 0.7834 0.7656 0.141 Uiso 1 1 calc GR . . . .
C29 C 0.2068(3) 0.7593(2) 0.7861(2) 0.0931(11) Uani 1 1 d . . . . .
H29A H 0.1472 0.7982 0.7961 0.140 Uiso 1 1 calc GR . . . .
H29B H 0.2192 0.7212 0.8282 0.140 Uiso 1 1 calc GR . . . .
H29C H 0.1873 0.7263 0.7418 0.140 Uiso 1 1 calc GR . . . .
B1 B 0.2618(3) 0.1241(2) 0.4016(2) 0.0720(10) Uani 1 1 d . . . . .
H1A H 0.3047 0.0618 0.3987 0.086 Uiso 1 1 calc R . . . .
B2 B 0.1315(3) 0.1409(2) 0.3557(2) 0.0646(9) Uani 1 1 d . . . . .
H2 H 0.0892 0.0894 0.3228 0.077 Uiso 1 1 calc R . . . .
B3 B 0.0560(3) 0.2135(2) 0.40915(19) 0.0601(9) Uani 1 1 d . . . . .
H3A H -0.0354 0.2096 0.4112 0.072 Uiso 1 1 calc R . . . .
B4 B 0.1411(3) 0.2422(2) 0.4895(2) 0.0673(10) Uani 1 1 d . . . . .
H4 H 0.1051 0.2571 0.5437 0.081 Uiso 1 1 calc R . . . .
B5 B 0.2676(3) 0.1865(3) 0.4842(2) 0.0731(10) Uani 1 1 d . . . . .
H5 H 0.3143 0.1647 0.5354 0.088 Uiso 1 1 calc R . . . .
B6 B 0.2496(3) 0.1936(2) 0.32409(19) 0.0596(9) Uani 1 1 d . . . . .
H6 H 0.2851 0.1778 0.2698 0.072 Uiso 1 1 calc R . . . .
B7 B 0.1218(3) 0.2491(2) 0.32900(19) 0.0593(8) Uani 1 1 d . . . . .
H7 H 0.0738 0.2696 0.2779 0.071 Uiso 1 1 calc R . . . .
B8 B 0.1277(3) 0.3123(2) 0.41207(19) 0.0577(8) Uani 1 1 d . . . . .
H8 H 0.0835 0.3741 0.4153 0.069 Uiso 1 1 calc R . . . .
B9 B 0.2597(3) 0.2951(2) 0.45955(19) 0.0586(8) Uani 1 1 d . . . . .
H9 H 0.3018 0.3454 0.4939 0.070 Uiso 1 1 calc R . . . .
B10 B 0.3358(3) 0.2219(2) 0.4046(2) 0.0595(9) Uani 1 1 d . . . . .
H10 H 0.4273 0.2245 0.4030 0.071 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
Cu1 P1 2.2057(7) . ?
Cu1 P2 2.2054(7) . ?
P1 C11 1.837(3) . ?
P1 C14 1.833(3) . ?
P1 C17 1.839(2) . ?
P2 C21 1.844(3) . ?
P2 C24 1.838(3) . ?
P2 C27 1.843(3) . ?
C1 H1 0.98(3) . ?
C1 B1 1.685(5) . ?
C1 B2 1.685(5) . ?
C1 B3 1.693(5) . ?
C1 B4 1.698(5) . ?
C1 B5 1.684(5) . ?
B11 C2 1.549(4) . ?
B11 B6 1.772(4) . ?
B11 B7 1.774(5) . ?
B11 B8 1.773(5) . ?
B11 B9 1.785(5) . ?
B11 B10 1.777(5) . ?
C2 C3 1.166(4) . ?
C3 H3 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.528(4) . ?
C11 C13 1.516(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.518(4) . ?
C14 C16 1.497(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.518(4) . ?
C17 C19 1.526(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.509(4) . ?
C21 C23 1.510(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.525(4) . ?
C24 C26 1.521(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.519(4) . ?
C27 C29 1.517(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B1 H1A 1.1000 . ?
B1 B2 1.748(5) . ?
B1 B5 1.758(5) . ?
B1 B6 1.750(5) . ?
B1 B10 1.759(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.755(5) . ?
B2 B6 1.751(5) . ?
B2 B7 1.749(5) . ?
B3 H3A 1.1000 . ?
B3 B4 1.772(5) . ?
B3 B7 1.751(5) . ?
B3 B8 1.759(5) . ?
B4 H4 1.1000 . ?
B4 B5 1.753(5) . ?
B4 B8 1.755(5) . ?
B4 B9 1.747(5) . ?
B5 H5 1.1000 . ?
B5 B9 1.743(5) . ?
B5 B10 1.756(5) . ?
B6 H6 1.1000 . ?
B6 B7 1.764(5) . ?
B6 B10 1.781(5) . ?
B7 H7 1.1000 . ?
B7 B8 1.772(4) . ?
B8 H8 1.1000 . ?
B8 B9 1.780(5) . ?
B9 H9 1.1000 . ?
B9 B10 1.779(5) . ?
B10 H10 1.1000 . ?

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
P2 Cu1 P1 173.98(3) . . ?
C11 P1 Cu1 110.26(9) . . ?
C11 P1 C17 106.52(13) . . ?
C14 P1 Cu1 111.92(10) . . ?
C14 P1 C11 112.49(14) . . ?
C14 P1 C17 105.97(12) . . ?
C17 P1 Cu1 109.39(9) . . ?
C21 P2 Cu1 109.13(10) . . ?
C24 P2 Cu1 112.30(9) . . ?
C24 P2 C21 112.75(14) . . ?
C24 P2 C27 105.95(14) . . ?
C27 P2 Cu1 110.40(9) . . ?
C27 P2 C21 106.08(14) . . ?
B1 C1 H1 117.8 . . ?
B1 C1 B3 114.5(3) . . ?
B1 C1 B4 114.7(2) . . ?
B2 C1 H1 117.8 . . ?
B2 C1 B1 62.5(2) . . ?
B2 C1 B3 62.60(19) . . ?
B2 C1 B4 114.8(2) . . ?
B3 C1 H1 117.7 . . ?
B3 C1 B4 63.0(2) . . ?
B4 C1 H1 117.6 . . ?
B5 C1 H1 117.8 . . ?
B5 C1 B1 62.9(2) . . ?
B5 C1 B2 114.6(2) . . ?
B5 C1 B3 114.7(2) . . ?
B5 C1 B4 62.5(2) . . ?
C2 B11 B6 122.9(3) . . ?
C2 B11 B7 121.1(3) . . ?
C2 B11 B8 120.2(3) . . ?
C2 B11 B9 121.6(2) . . ?
C2 B11 B10 123.0(3) . . ?
B6 B11 B7 59.67(19) . . ?
B6 B11 B8 107.8(2) . . ?
B6 B11 B9 107.9(2) . . ?
B6 B11 B10 60.22(18) . . ?
B7 B11 B9 107.8(2) . . ?
B7 B11 B10 107.9(2) . . ?
B8 B11 B7 59.93(18) . . ?
B8 B11 B9 60.03(18) . . ?
B8 B11 B10 108.1(2) . . ?
B10 B11 B9 59.93(18) . . ?
C3 C2 B11 177.0(4) . . ?
C2 C3 H3 180.0 . . ?
P1 C11 H11 105.0 . . ?
C12 C11 P1 111.4(2) . . ?
C12 C11 H11 105.0 . . ?
C13 C11 P1 116.7(2) . . ?
C13 C11 H11 105.0 . . ?
C13 C11 C12 112.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14 103.9 . . ?
C15 C14 P1 112.9(2) . . ?
C15 C14 H14 103.9 . . ?
C16 C14 P1 117.4(2) . . ?
C16 C14 H14 103.9 . . ?
C16 C14 C15 112.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 108.6 . . ?
C18 C17 P1 111.23(19) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C19 109.9(2) . . ?
C19 C17 P1 109.73(19) . . ?
C19 C17 H17 108.6 . . ?
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 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C21 H21 103.6 . . ?
C22 C21 P2 117.5(2) . . ?
C22 C21 H21 103.6 . . ?
C22 C21 C23 114.4(3) . . ?
C23 C21 P2 111.9(2) . . ?
C23 C21 H21 103.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 105.2 . . ?
C25 C24 P2 116.9(2) . . ?
C25 C24 H24 105.2 . . ?
C26 C24 P2 111.5(2) . . ?
C26 C24 H24 105.2 . . ?
C26 C24 C25 111.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27 108.7 . . ?
C28 C27 P2 109.9(2) . . ?
C28 C27 H27 108.7 . . ?
C29 C27 P2 110.0(2) . . ?
C29 C27 H27 108.7 . . ?
C29 C27 C28 110.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 B1 H1A 124.8 . . ?
C1 B1 B2 58.7(2) . . ?
C1 B1 B5 58.5(2) . . ?
C1 B1 B6 105.0(2) . . ?
C1 B1 B10 105.1(2) . . ?
B2 B1 H1A 121.3 . . ?
B2 B1 B5 107.9(3) . . ?
B2 B1 B6 60.1(2) . . ?
B2 B1 B10 109.0(3) . . ?
B5 B1 H1A 121.7 . . ?
B5 B1 B10 59.9(2) . . ?
B6 B1 H1A 121.9 . . ?
B6 B1 B5 108.4(2) . . ?
B6 B1 B10 61.0(2) . . ?
B10 B1 H1A 121.7 . . ?
C1 B2 B1 58.8(2) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.92(19) . . ?
C1 B2 B6 105.0(2) . . ?
C1 B2 B7 104.9(2) . . ?
B1 B2 H2 121.3 . . ?
B1 B2 B3 108.4(3) . . ?
B1 B2 B6 60.0(2) . . ?
B1 B2 B7 108.4(2) . . ?
B3 B2 H2 121.2 . . ?
B6 B2 H2 122.0 . . ?
B6 B2 B3 108.6(2) . . ?
B7 B2 H2 122.1 . . ?
B7 B2 B3 59.96(19) . . ?
B7 B2 B6 60.5(2) . . ?
C1 B3 B2 58.5(2) . . ?
C1 B3 H3A 125.0 . . ?
C1 B3 B4 58.6(2) . . ?
C1 B3 B7 104.5(2) . . ?
C1 B3 B8 104.5(2) . . ?
B2 B3 H3A 121.6 . . ?
B2 B3 B4 107.8(3) . . ?
B2 B3 B8 108.2(2) . . ?
B4 B3 H3A 121.6 . . ?
B7 B3 B2 59.86(19) . . ?
B7 B3 H3A 122.2 . . ?
B7 B3 B4 108.1(2) . . ?
B7 B3 B8 60.63(19) . . ?
B8 B3 H3A 122.2 . . ?
B8 B3 B4 59.6(2) . . ?
C1 B4 B3 58.34(19) . . ?
C1 B4 H4 125.2 . . ?
C1 B4 B5 58.4(2) . . ?
C1 B4 B8 104.4(2) . . ?
C1 B4 B9 104.6(2) . . ?
B3 B4 H4 121.6 . . ?
B5 B4 B3 107.5(3) . . ?
B5 B4 H4 121.8 . . ?
B5 B4 B8 108.2(2) . . ?
B8 B4 B3 59.81(19) . . ?
B8 B4 H4 122.1 . . ?
B9 B4 B3 108.7(2) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B5 59.7(2) . . ?
B9 B4 B8 61.1(2) . . ?
C1 B5 B1 58.6(2) . . ?
C1 B5 B4 59.2(2) . . ?
C1 B5 H5 124.5 . . ?
C1 B5 B9 105.4(2) . . ?
C1 B5 B10 105.3(3) . . ?
B1 B5 H5 121.3 . . ?
B4 B5 B1 108.4(3) . . ?
B4 B5 H5 121.1 . . ?
B4 B5 B10 109.1(3) . . ?
B9 B5 B1 108.9(3) . . ?
B9 B5 B4 60.0(2) . . ?
B9 B5 H5 121.7 . . ?
B9 B5 B10 61.1(2) . . ?
B10 B5 B1 60.1(2) . . ?
B10 B5 H5 121.6 . . ?
B11 B6 H6 121.8 . . ?
B11 B6 B10 60.03(18) . . ?
B1 B6 B11 107.6(2) . . ?
B1 B6 B2 59.9(2) . . ?
B1 B6 H6 122.1 . . ?
B1 B6 B7 107.6(2) . . ?
B1 B6 B10 59.8(2) . . ?
B2 B6 B11 107.7(2) . . ?
B2 B6 H6 121.9 . . ?
B2 B6 B7 59.67(19) . . ?
B2 B6 B10 107.9(2) . . ?
B7 B6 B11 60.21(19) . . ?
B7 B6 H6 121.7 . . ?
B7 B6 B10 108.2(2) . . ?
B10 B6 H6 121.7 . . ?
B11 B7 H7 121.8 . . ?
B2 B7 B11 107.7(2) . . ?
B2 B7 B3 60.18(19) . . ?
B2 B7 B6 59.78(19) . . ?
B2 B7 H7 121.9 . . ?
B2 B7 B8 107.9(2) . . ?
B3 B7 B11 108.0(2) . . ?
B3 B7 B6 108.2(2) . . ?
B3 B7 H7 121.6 . . ?
B3 B7 B8 59.91(18) . . ?
B6 B7 B11 60.12(18) . . ?
B6 B7 H7 121.6 . . ?
B6 B7 B8 108.2(2) . . ?
B8 B7 B11 60.00(18) . . ?
B8 B7 H7 121.7 . . ?
B11 B8 H8 121.8 . . ?
B11 B8 B9 60.32(18) . . ?
B3 B8 B11 107.7(2) . . ?
B3 B8 B7 59.46(19) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 107.8(2) . . ?
B4 B8 B11 107.7(2) . . ?
B4 B8 B3 60.6(2) . . ?
B4 B8 B7 107.9(2) . . ?
B4 B8 H8 121.9 . . ?
B4 B8 B9 59.24(19) . . ?
B7 B8 B11 60.07(18) . . ?
B7 B8 H8 121.8 . . ?
B7 B8 B9 108.1(2) . . ?
B9 B8 H8 121.8 . . ?
B11 B9 H9 122.3 . . ?
B4 B9 B11 107.5(2) . . ?
B4 B9 B8 59.69(19) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 108.3(2) . . ?
B5 B9 B11 107.2(2) . . ?
B5 B9 B4 60.3(2) . . ?
B5 B9 B8 107.5(2) . . ?
B5 B9 H9 122.0 . . ?
B5 B9 B10 59.8(2) . . ?
B8 B9 B11 59.65(19) . . ?
B8 B9 H9 122.1 . . ?
B10 B9 B11 59.83(18) . . ?
B10 B9 B8 107.7(2) . . ?
B10 B9 H9 121.7 . . ?
B11 B10 B6 59.75(18) . . ?
B11 B10 B9 60.24(19) . . ?
B11 B10 H10 122.1 . . ?
B1 B10 B11 106.9(2) . . ?
B1 B10 B6 59.3(2) . . ?
B1 B10 B9 107.2(2) . . ?
B1 B10 H10 122.3 . . ?
B5 B10 B11 107.0(2) . . ?
B5 B10 B1 60.0(2) . . ?
B5 B10 B6 107.1(2) . . ?
B5 B10 B9 59.1(2) . . ?
B5 B10 H10 122.4 . . ?
B6 B10 H10 122.1 . . ?
B9 B10 B6 107.8(2) . . ?
B9 B10 H10 121.9 . . ?

_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_171130_zk_cu_pph3_mono
_database_code_depnum_ccdc_archive 'CCDC 1910719'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H45 Cu P3, C3 H12 B11'
_chemical_formula_sum            'C57 H57 B11 Cu P3'
_chemical_formula_weight         1017.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B CU P'
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'
P P 0.1023 0.0942 '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                   12.5248(8)
_cell_length_b                   12.9185(8)
_cell_length_c                   18.8957(9)
_cell_angle_alpha                106.031(5)
_cell_angle_beta                 97.416(4)
_cell_angle_gamma                104.435(5)
_cell_volume                     2780.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      29.3491
_cell_measurement_theta_min      2.9193
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17855
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00   20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -61.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000  -60.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0481731000
_diffrn_orient_matrix_UB_12      0.0362116000
_diffrn_orient_matrix_UB_13      -0.0060938000
_diffrn_orient_matrix_UB_21      -0.0248513000
_diffrn_orient_matrix_UB_22      -0.0179696000
_diffrn_orient_matrix_UB_23      -0.0389578000
_diffrn_orient_matrix_UB_31      -0.0253645000
_diffrn_orient_matrix_UB_32      0.0441543000
_diffrn_orient_matrix_UB_33      0.0065423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7231
_reflns_number_total             10143
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.698
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.043
_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)+(0.0708P)²+2.2929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
3.b Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3A), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9A),
 B10(H10), B11(H11A)
3.c Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
3.d :
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34266(4) 0.64171(4) 0.26914(2) 0.03414(16) Uani 1 1 d . . . . .
P1 P 0.23567(9) 0.76030(9) 0.28507(5) 0.0397(3) Uani 1 1 d . . . . .
P2 P 0.42488(8) 0.58742(8) 0.36142(5) 0.0326(2) Uani 1 1 d . . . . .
P3 P 0.40219(9) 0.59841(8) 0.15736(5) 0.0348(2) Uani 1 1 d . . . . .
C4 C 0.1559(3) 0.7874(3) 0.3587(2) 0.0380(9) Uani 1 1 d . . . . .
C5 C 0.0659(3) 0.8320(3) 0.3515(2) 0.0436(10) Uani 1 1 d . . . . .
H5 H 0.0427 0.8465 0.3062 0.052 Uiso 1 1 calc R . . . .
C6 C 0.0102(4) 0.8554(4) 0.4102(2) 0.0501(11) Uani 1 1 d . . . . .
H6 H -0.0512 0.8855 0.4049 0.060 Uiso 1 1 calc R . . . .
C7 C 0.0433(4) 0.8350(3) 0.4759(2) 0.0504(11) Uani 1 1 d . . . . .
H7 H 0.0044 0.8505 0.5156 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1330(4) 0.7922(3) 0.4844(2) 0.0497(11) Uani 1 1 d . . . . .
H8 H 0.1564 0.7787 0.5300 0.060 Uiso 1 1 calc R . . . .
C9 C 0.1885(4) 0.7689(3) 0.4256(2) 0.0451(10) Uani 1 1 d . . . . .
H9 H 0.2504 0.7396 0.4315 0.054 Uiso 1 1 calc R . . . .
C10 C 0.1356(4) 0.7358(5) 0.1986(2) 0.0730(14) Uani 1 1 d . U . . .
C11 C 0.1259(5) 0.8170(6) 0.1678(3) 0.0914(16) Uani 1 1 d . U . . .
H11 H 0.1700 0.8934 0.1920 0.110 Uiso 1 1 calc R . . . .
C12 C 0.0447(6) 0.7830(7) 0.0957(3) 0.1008(17) Uani 1 1 d . U . . .
H12 H 0.0351 0.8366 0.0717 0.121 Uiso 1 1 calc R . . . .
C13 C -0.0158(6) 0.6726(7) 0.0650(3) 0.1049(18) Uani 1 1 d . U . . .
H13 H -0.0680 0.6510 0.0185 0.126 Uiso 1 1 calc R . . . .
C14 C -0.0076(5) 0.5912(7) 0.0949(3) 0.1051(18) Uani 1 1 d . U . . .
H14 H -0.0524 0.5151 0.0705 0.126 Uiso 1 1 calc R . . . .
C15 C 0.0691(5) 0.6225(6) 0.1634(3) 0.0879(16) Uani 1 1 d . U . . .
H15 H 0.0765 0.5671 0.1863 0.105 Uiso 1 1 calc R . . . .
C16 C 0.3453(4) 0.8933(3) 0.3065(2) 0.0443(10) Uani 1 1 d . . . . .
C17 C 0.3809(4) 0.9704(3) 0.3792(3) 0.0498(11) Uani 1 1 d . . . . .
H17 H 0.3366 0.9624 0.4156 0.060 Uiso 1 1 calc R . . . .
C18 C 0.4787(5) 1.0575(4) 0.3987(3) 0.0668(14) Uani 1 1 d . . . . .
H18 H 0.5015 1.1094 0.4485 0.080 Uiso 1 1 calc R . . . .
C19 C 0.5438(5) 1.0709(4) 0.3478(4) 0.0830(19) Uani 1 1 d . . . . .
H19 H 0.6129 1.1301 0.3622 0.100 Uiso 1 1 calc R . . . .
C20 C 0.5083(6) 0.9968(4) 0.2740(4) 0.089(2) Uani 1 1 d . . . . .
H20 H 0.5522 1.0074 0.2378 0.107 Uiso 1 1 calc R . . . .
C21 C 0.4099(5) 0.9083(4) 0.2533(3) 0.0660(15) Uani 1 1 d . . . . .
H21 H 0.3863 0.8580 0.2031 0.079 Uiso 1 1 calc R . . . .
C22 C 0.3408(3) 0.5699(3) 0.43150(19) 0.0337(8) Uani 1 1 d . . . . .
C23 C 0.3838(3) 0.6239(3) 0.5087(2) 0.0353(8) Uani 1 1 d . . . . .
H23 H 0.4611 0.6665 0.5268 0.042 Uiso 1 1 calc R . . . .
C24 C 0.3128(4) 0.6149(3) 0.5592(2) 0.0392(9) Uani 1 1 d . . . . .
H24 H 0.3420 0.6526 0.6116 0.047 Uiso 1 1 calc R . . . .
C25 C 0.2018(4) 0.5528(3) 0.5344(2) 0.0454(10) Uani 1 1 d . . . . .
H25 H 0.1546 0.5464 0.5694 0.054 Uiso 1 1 calc R . . . .
C26 C 0.1584(4) 0.4991(3) 0.4582(2) 0.0490(10) Uani 1 1 d . . . . .
H26 H 0.0812 0.4558 0.4409 0.059 Uiso 1 1 calc R . . . .
C27 C 0.2274(3) 0.5083(3) 0.4069(2) 0.0440(10) Uani 1 1 d . . . . .
H27 H 0.1967 0.4722 0.3546 0.053 Uiso 1 1 calc R . . . .
C28 C 0.4579(3) 0.4545(3) 0.32612(19) 0.0369(9) Uani 1 1 d . . . . .
C29 C 0.3866(4) 0.3516(3) 0.3236(2) 0.0479(10) Uani 1 1 d . . . . .
H29 H 0.3252 0.3496 0.3484 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4051(4) 0.2514(4) 0.2846(3) 0.0595(12) Uani 1 1 d . . . . .
H30 H 0.3563 0.1811 0.2830 0.071 Uiso 1 1 calc R . . . .
C31 C 0.4939(5) 0.2540(4) 0.2482(2) 0.0600(13) Uani 1 1 d . . . . .
H31 H 0.5051 0.1854 0.2206 0.072 Uiso 1 1 calc R . . . .
C32 C 0.5660(4) 0.3550(4) 0.2519(2) 0.0513(11) Uani 1 1 d . . . . .
H32 H 0.6282 0.3563 0.2278 0.062 Uiso 1 1 calc R . . . .
C33 C 0.5488(4) 0.4562(3) 0.2907(2) 0.0422(10) Uani 1 1 d . . . . .
H33 H 0.5991 0.5262 0.2929 0.051 Uiso 1 1 calc R . . . .
C34 C 0.5583(3) 0.6911(3) 0.41325(19) 0.0325(8) Uani 1 1 d . . . . .
C35 C 0.5810(3) 0.8001(3) 0.4090(2) 0.0388(9) Uani 1 1 d . . . . .
H35 H 0.5271 0.8182 0.3782 0.047 Uiso 1 1 calc R . . . .
C36 C 0.6809(4) 0.8825(3) 0.4492(2) 0.0479(10) Uani 1 1 d . . . . .
H36 H 0.6958 0.9561 0.4451 0.057 Uiso 1 1 calc R . . . .
C37 C 0.7579(4) 0.8574(4) 0.4948(3) 0.0532(11) Uani 1 1 d . . . . .
H37 H 0.8260 0.9142 0.5227 0.064 Uiso 1 1 calc R . . . .
C38 C 0.7374(4) 0.7499(4) 0.5004(3) 0.0513(11) Uani 1 1 d . . . . .
H38 H 0.7909 0.7330 0.5324 0.062 Uiso 1 1 calc R . . . .
C39 C 0.6392(4) 0.6677(3) 0.4594(2) 0.0421(9) Uani 1 1 d . . . . .
H39 H 0.6261 0.5936 0.4625 0.051 Uiso 1 1 calc R . . . .
C40 C 0.3339(3) 0.4515(3) 0.1024(2) 0.0380(9) Uani 1 1 d . . . . .
C41 C 0.2860(4) 0.3780(4) 0.1386(2) 0.0653(14) Uani 1 1 d . . . . .
H41 H 0.2869 0.4060 0.1908 0.078 Uiso 1 1 calc R . . . .
C42 C 0.2371(6) 0.2648(5) 0.1000(3) 0.097(2) Uani 1 1 d . . . . .
H42 H 0.2064 0.2149 0.1259 0.116 Uiso 1 1 calc R . . . .
C43 C 0.2324(5) 0.2235(4) 0.0238(3) 0.0735(15) Uani 1 1 d . . . . .
H43 H 0.1968 0.1457 -0.0032 0.088 Uiso 1 1 calc R . . . .
C44 C 0.2793(4) 0.2952(4) -0.0124(2) 0.0565(12) Uani 1 1 d . . . . .
H44 H 0.2774 0.2667 -0.0648 0.068 Uiso 1 1 calc R . . . .
C45 C 0.3294(4) 0.4079(4) 0.0256(2) 0.0500(11) Uani 1 1 d . . . . .
H45 H 0.3612 0.4567 -0.0007 0.060 Uiso 1 1 calc R . . . .
C46 C 0.5529(3) 0.6138(3) 0.17483(19) 0.0339(8) Uani 1 1 d . . . . .
C47 C 0.5990(3) 0.5297(3) 0.1407(2) 0.0372(9) Uani 1 1 d . . . . .
H47 H 0.5513 0.4608 0.1051 0.045 Uiso 1 1 calc R . . . .
C48 C 0.7143(4) 0.5467(4) 0.1588(2) 0.0472(10) Uani 1 1 d . . . . .
H48 H 0.7453 0.4892 0.1356 0.057 Uiso 1 1 calc R . . . .
C49 C 0.7842(4) 0.6468(4) 0.2103(2) 0.0509(11) Uani 1 1 d . . . . .
H49 H 0.8631 0.6579 0.2225 0.061 Uiso 1 1 calc R . . . .
C50 C 0.7400(4) 0.7305(4) 0.2440(2) 0.0507(11) Uani 1 1 d . . . . .
H50 H 0.7885 0.7996 0.2790 0.061 Uiso 1 1 calc R . . . .
C51 C 0.6250(4) 0.7142(3) 0.2269(2) 0.0413(9) Uani 1 1 d . . . . .
H51 H 0.5948 0.7719 0.2509 0.050 Uiso 1 1 calc R . . . .
C52 C 0.3866(4) 0.6743(4) 0.0903(2) 0.0441(10) Uani 1 1 d . . . . .
C53 C 0.4776(5) 0.7498(5) 0.0791(3) 0.0700(15) Uani 1 1 d . . . . .
H53 H 0.5516 0.7608 0.1055 0.084 Uiso 1 1 calc R . . . .
C54 C 0.4620(6) 0.8100(6) 0.0297(4) 0.104(2) Uani 1 1 d . . . . .
H54 H 0.5254 0.8619 0.0230 0.125 Uiso 1 1 calc R . . . .
C55 C 0.3573(7) 0.7952(6) -0.0090(3) 0.099(2) Uani 1 1 d . . . . .
H55 H 0.3473 0.8362 -0.0427 0.119 Uiso 1 1 calc R . . . .
C56 C 0.2649(5) 0.7195(5) 0.0011(3) 0.0782(17) Uani 1 1 d . . . . .
H56 H 0.1914 0.7087 -0.0259 0.094 Uiso 1 1 calc R . . . .
C57 C 0.2794(4) 0.6592(4) 0.0507(2) 0.0545(12) Uani 1 1 d . . . . .
H57 H 0.2157 0.6077 0.0574 0.065 Uiso 1 1 calc R . . . .
C1 C -0.0958(5) 0.0102(5) 0.1950(5) 0.111(3) Uani 1 1 d . . . . .
H1 H -0.1026(7) -0.072(6) 0.1761(13) 0.133 Uiso 1 1 calc GR . . . .
C2 C -0.0655(4) 0.4036(4) 0.2872(2) 0.0517(11) Uani 1 1 d . . . . .
C3 C -0.0592(4) 0.5006(4) 0.3107(3) 0.0642(13) Uani 1 1 d . . . . .
H3 H -0.0542 0.5783 0.3294 0.077 Uiso 1 1 calc R . . . .
B2 B -0.1001(8) 0.0648(6) 0.2890(5) 0.101(3) Uani 1 1 d . . . . .
H2 H -0.1095 0.0169 0.3301 0.121 Uiso 1 1 calc R . . . .
B3 B 0.0253(6) 0.0987(5) 0.2539(5) 0.100(3) Uani 1 1 d . . . . .
H3A H 0.1002 0.0726 0.2724 0.120 Uiso 1 1 calc R . . . .
B4 B -0.0120(6) 0.0974(7) 0.1618(4) 0.099(3) Uani 1 1 d . . . . .
H4 H 0.0377 0.0691 0.1190 0.119 Uiso 1 1 calc R . . . .
B5 B -0.1561(7) 0.0682(8) 0.1359(5) 0.143(5) Uani 1 1 d . . . . .
H5A H -0.2025 0.0217 0.0762 0.171 Uiso 1 1 calc R . . . .
B6 B -0.2107(7) 0.0473(6) 0.2122(6) 0.134(4) Uani 1 1 d . . . . .
H6A H -0.2955 -0.0151 0.2027 0.161 Uiso 1 1 calc R . . . .
B7 B -0.1626(6) 0.1738(5) 0.2888(4) 0.082(2) Uani 1 1 d . . . . .
H7A H -0.2142 0.1983 0.3312 0.098 Uiso 1 1 calc R . . . .
B8 B -0.0161(6) 0.2063(4) 0.3143(4) 0.0683(17) Uani 1 1 d . . . . .
H8A H 0.0307 0.2530 0.3739 0.082 Uiso 1 1 calc R . . . .
B9 B 0.0410(5) 0.2266(5) 0.2370(4) 0.0660(16) Uani 1 1 d . . . . .
H9A H 0.1266 0.2867 0.2451 0.079 Uiso 1 1 calc R . . . .
B10 B -0.0722(7) 0.2081(7) 0.1624(4) 0.097(3) Uani 1 1 d . . . . .
H10 H -0.0623 0.2557 0.1211 0.117 Uiso 1 1 calc R . . . .
B11 B -0.1985(6) 0.1739(7) 0.1953(4) 0.106(3) Uani 1 1 d . . . . .
H11A H -0.2742 0.1982 0.1760 0.127 Uiso 1 1 calc R . . . .
B12 B -0.0748(4) 0.2763(5) 0.2576(3) 0.0507(12) 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
Cu1 P1 2.2598(10) . ?
Cu1 P2 2.2725(10) . ?
Cu1 P3 2.3004(10) . ?
P1 C4 1.823(4) . ?
P1 C10 1.824(5) . ?
P1 C16 1.816(4) . ?
P2 C22 1.822(4) . ?
P2 C28 1.832(4) . ?
P2 C34 1.812(4) . ?
P3 C40 1.813(4) . ?
P3 C46 1.825(4) . ?
P3 C52 1.823(4) . ?
C4 C5 1.397(5) . ?
C4 C9 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.356(8) . ?
C10 C15 1.410(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.474(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.343(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(6) . ?
C16 C21 1.393(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(5) . ?
C22 C27 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 C33 1.393(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 C39 1.396(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 C45 1.391(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(5) . ?
C46 C51 1.396(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(6) . ?
C52 C57 1.389(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.357(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(6) . ?
C57 H57 0.9500 . ?
C1 H1 0.99(7) . ?
C1 B2 1.734(11) . ?
C1 B3 1.686(9) . ?
C1 B4 1.654(12) . ?
C1 B5 1.705(13) . ?
C1 B6 1.669(10) . ?
C2 C3 1.186(6) . ?
C2 B12 1.553(7) . ?
C3 H3 0.9500 . ?
B2 H2 1.1200 . ?
B2 B3 1.784(12) . ?
B2 B6 1.794(14) . ?
B2 B7 1.774(11) . ?
B2 B8 1.762(9) . ?
B3 H3A 1.1200 . ?
B3 B4 1.736(12) . ?
B3 B8 1.771(9) . ?
B3 B9 1.736(10) . ?
B4 H4 1.1200 . ?
B4 B5 1.723(11) . ?
B4 B9 1.771(9) . ?
B4 B10 1.773(10) . ?
B5 H5A 1.1200 . ?
B5 B6 1.732(16) . ?
B5 B10 1.743(13) . ?
B5 B11 1.754(9) . ?
B6 H6A 1.1200 . ?
B6 B7 1.762(9) . ?
B6 B11 1.725(14) . ?
B7 H7A 1.1200 . ?
B7 B8 1.748(9) . ?
B7 B11 1.766(11) . ?
B7 B12 1.784(9) . ?
B8 H8A 1.1200 . ?
B8 B9 1.761(9) . ?
B8 B12 1.780(8) . ?
B9 H9A 1.1200 . ?
B9 B10 1.783(9) . ?
B9 B12 1.771(7) . ?
B10 H10 1.1200 . ?
B10 B11 1.772(12) . ?
B10 B12 1.779(7) . ?
B11 H11A 1.1200 . ?
B11 B12 1.784(8) . ?

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
P1 Cu1 P2 125.40(4) . . ?
P1 Cu1 P3 117.71(4) . . ?
P2 Cu1 P3 115.81(4) . . ?
C4 P1 Cu1 126.56(13) . . ?
C4 P1 C10 104.06(19) . . ?
C10 P1 Cu1 112.22(14) . . ?
C16 P1 Cu1 99.36(13) . . ?
C16 P1 C4 103.85(17) . . ?
C16 P1 C10 109.7(3) . . ?
C22 P2 Cu1 113.99(12) . . ?
C22 P2 C28 106.22(17) . . ?
C28 P2 Cu1 113.69(12) . . ?
C34 P2 Cu1 111.01(11) . . ?
C34 P2 C22 105.84(16) . . ?
C34 P2 C28 105.42(17) . . ?
C40 P3 Cu1 110.37(12) . . ?
C40 P3 C46 105.39(17) . . ?
C40 P3 C52 104.19(18) . . ?
C46 P3 Cu1 110.58(11) . . ?
C52 P3 Cu1 121.92(12) . . ?
C52 P3 C46 103.00(18) . . ?
C5 C4 P1 122.2(3) . . ?
C9 C4 P1 119.3(3) . . ?
C9 C4 C5 118.4(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 121.4(4) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 P1 124.2(5) . . ?
C11 C10 C15 121.2(5) . . ?
C15 C10 P1 114.6(4) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(6) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.7(7) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 117.4 . . ?
C14 C13 C12 125.2(7) . . ?
C14 C13 H13 117.4 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.7(7) . . ?
C15 C14 H14 121.2 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 P1 121.4(3) . . ?
C21 C16 P1 118.7(3) . . ?
C21 C16 C17 118.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C23 C22 P2 122.4(3) . . ?
C27 C22 P2 118.7(3) . . ?
C27 C22 C23 118.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P2 122.3(3) . . ?
C29 C28 C33 119.4(3) . . ?
C33 C28 P2 117.7(3) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 119.8(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 P2 119.2(3) . . ?
C35 C34 C39 117.9(4) . . ?
C39 C34 P2 122.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C41 C40 P3 118.6(3) . . ?
C41 C40 C45 118.0(4) . . ?
C45 C40 P3 123.4(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(5) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C47 C46 P3 123.6(3) . . ?
C51 C46 P3 117.6(3) . . ?
C51 C46 C47 118.7(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C53 C52 P3 122.3(3) . . ?
C53 C52 C57 118.5(4) . . ?
C57 C52 P3 119.2(3) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(6) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(5) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 120.2(5) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
B2 C1 H1 116.5 . . ?
B3 C1 H1 118.1 . . ?
B3 C1 B2 62.9(5) . . ?
B3 C1 B5 113.5(6) . . ?
B4 C1 H1 118.5 . . ?
B4 C1 B2 115.2(5) . . ?
B4 C1 B3 62.6(5) . . ?
B4 C1 B5 61.7(5) . . ?
B4 C1 B6 112.9(7) . . ?
B5 C1 H1 118.5 . . ?
B5 C1 B2 115.2(5) . . ?
B6 C1 H1 118.5 . . ?
B6 C1 B2 63.6(5) . . ?
B6 C1 B3 114.1(5) . . ?
B6 C1 B5 61.8(6) . . ?
C3 C2 B12 179.0(5) . . ?
C2 C3 H3 180.0 . . ?
C1 B2 H2 126.2 . . ?
C1 B2 B3 57.3(4) . . ?
C1 B2 B6 56.4(5) . . ?
C1 B2 B7 102.7(6) . . ?
C1 B2 B8 103.1(5) . . ?
B3 B2 H2 123.1 . . ?
B3 B2 B6 103.8(6) . . ?
B6 B2 H2 124.1 . . ?
B7 B2 H2 123.1 . . ?
B7 B2 B3 106.2(5) . . ?
B7 B2 B6 59.2(4) . . ?
B8 B2 H2 123.1 . . ?
B8 B2 B3 59.9(4) . . ?
B8 B2 B6 105.2(6) . . ?
B8 B2 B7 59.2(4) . . ?
C1 B3 B2 59.9(5) . . ?
C1 B3 H3A 124.7 . . ?
C1 B3 B4 57.8(5) . . ?
C1 B3 B8 104.7(5) . . ?
C1 B3 B9 105.4(6) . . ?
B2 B3 H3A 121.0 . . ?
B4 B3 B2 108.7(6) . . ?
B4 B3 H3A 121.1 . . ?
B4 B3 B8 108.7(5) . . ?
B4 B3 B9 61.4(5) . . ?
B8 B3 B2 59.4(4) . . ?
B8 B3 H3A 122.5 . . ?
B9 B3 B2 108.8(5) . . ?
B9 B3 H3A 121.4 . . ?
B9 B3 B8 60.3(3) . . ?
C1 B4 B3 59.6(5) . . ?
C1 B4 H4 123.4 . . ?
C1 B4 B5 60.6(6) . . ?
C1 B4 B9 105.3(5) . . ?
C1 B4 B10 106.5(5) . . ?
B3 B4 H4 120.8 . . ?
B3 B4 B9 59.3(4) . . ?
B3 B4 B10 108.7(5) . . ?
B5 B4 B3 110.2(7) . . ?
B5 B4 H4 120.4 . . ?
B5 B4 B9 108.4(4) . . ?
B5 B4 B10 59.8(5) . . ?
B9 B4 H4 122.7 . . ?
B9 B4 B10 60.4(4) . . ?
B10 B4 H4 121.9 . . ?
C1 B5 B4 57.7(5) . . ?
C1 B5 H5A 125.2 . . ?
C1 B5 B6 58.1(6) . . ?
C1 B5 B10 105.6(5) . . ?
C1 B5 B11 104.5(7) . . ?
B4 B5 H5A 121.5 . . ?
B4 B5 B6 106.6(7) . . ?
B4 B5 B10 61.5(5) . . ?
B4 B5 B11 109.1(5) . . ?
B6 B5 H5A 122.6 . . ?
B6 B5 B10 108.1(5) . . ?
B6 B5 B11 59.3(5) . . ?
B10 B5 H5A 121.1 . . ?
B10 B5 B11 60.9(5) . . ?
B11 B5 H5A 122.0 . . ?
C1 B6 B2 59.9(5) . . ?
C1 B6 B5 60.1(5) . . ?
C1 B6 H6A 123.4 . . ?
C1 B6 B7 105.9(5) . . ?
C1 B6 B11 107.3(7) . . ?
B2 B6 H6A 120.2 . . ?
B5 B6 B2 110.8(6) . . ?
B5 B6 H6A 119.9 . . ?
B5 B6 B7 109.6(6) . . ?
B7 B6 B2 59.8(4) . . ?
B7 B6 H6A 122.1 . . ?
B11 B6 B2 110.1(5) . . ?
B11 B6 B5 61.0(6) . . ?
B11 B6 H6A 120.9 . . ?
B11 B6 B7 60.8(4) . . ?
B2 B7 H7A 120.4 . . ?
B2 B7 B12 109.3(5) . . ?
B6 B7 B2 61.0(5) . . ?
B6 B7 H7A 122.9 . . ?
B6 B7 B11 58.5(5) . . ?
B6 B7 B12 106.7(6) . . ?
B8 B7 B2 60.0(4) . . ?
B8 B7 B6 107.2(5) . . ?
B8 B7 H7A 121.7 . . ?
B8 B7 B11 108.5(5) . . ?
B8 B7 B12 60.5(3) . . ?
B11 B7 B2 109.1(5) . . ?
B11 B7 H7A 121.6 . . ?
B11 B7 B12 60.3(4) . . ?
B12 B7 H7A 121.5 . . ?
B2 B8 B3 60.7(4) . . ?
B2 B8 H8A 120.3 . . ?
B2 B8 B12 110.1(5) . . ?
B3 B8 H8A 122.4 . . ?
B3 B8 B12 107.5(5) . . ?
B7 B8 B2 60.7(4) . . ?
B7 B8 B3 108.0(4) . . ?
B7 B8 H8A 121.4 . . ?
B7 B8 B9 108.1(5) . . ?
B7 B8 B12 60.7(4) . . ?
B9 B8 B2 108.7(5) . . ?
B9 B8 B3 58.9(4) . . ?
B9 B8 H8A 122.1 . . ?
B9 B8 B12 60.0(3) . . ?
B12 B8 H8A 121.0 . . ?
B3 B9 B4 59.3(4) . . ?
B3 B9 B8 60.8(4) . . ?
B3 B9 H9A 121.1 . . ?
B3 B9 B10 108.3(5) . . ?
B3 B9 B12 109.5(5) . . ?
B4 B9 H9A 122.5 . . ?
B4 B9 B10 59.9(4) . . ?
B8 B9 B4 107.5(5) . . ?
B8 B9 H9A 121.4 . . ?
B8 B9 B10 108.3(5) . . ?
B8 B9 B12 60.5(3) . . ?
B10 B9 H9A 121.7 . . ?
B12 B9 B4 107.9(4) . . ?
B12 B9 H9A 121.1 . . ?
B12 B9 B10 60.1(3) . . ?
B4 B10 B9 59.7(4) . . ?
B4 B10 H10 122.9 . . ?
B4 B10 B12 107.4(5) . . ?
B5 B10 B4 58.7(4) . . ?
B5 B10 B9 107.0(6) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B11 59.9(5) . . ?
B5 B10 B12 108.5(6) . . ?
B9 B10 H10 122.4 . . ?
B11 B10 B4 106.0(6) . . ?
B11 B10 B9 106.9(5) . . ?
B11 B10 H10 122.5 . . ?
B11 B10 B12 60.3(3) . . ?
B12 B10 B9 59.6(3) . . ?
B12 B10 H10 121.3 . . ?
B5 B11 B7 108.5(7) . . ?
B5 B11 B10 59.3(5) . . ?
B5 B11 H11A 122.0 . . ?
B5 B11 B12 107.8(5) . . ?
B6 B11 B5 59.7(6) . . ?
B6 B11 B7 60.6(5) . . ?
B6 B11 B10 107.1(5) . . ?
B6 B11 H11A 121.8 . . ?
B6 B11 B12 108.3(6) . . ?
B7 B11 B10 108.2(5) . . ?
B7 B11 H11A 121.1 . . ?
B7 B11 B12 60.3(3) . . ?
B10 B11 H11A 122.3 . . ?
B10 B11 B12 60.0(4) . . ?
B12 B11 H11A 121.5 . . ?
C2 B12 B7 122.2(4) . . ?
C2 B12 B8 122.7(4) . . ?
C2 B12 B9 123.2(4) . . ?
C2 B12 B10 122.0(5) . . ?
C2 B12 B11 122.1(4) . . ?
B7 B12 B11 59.3(4) . . ?
B8 B12 B7 58.7(4) . . ?
B8 B12 B11 106.2(5) . . ?
B9 B12 B7 106.1(4) . . ?
B9 B12 B8 59.5(3) . . ?
B9 B12 B10 60.3(4) . . ?
B9 B12 B11 106.9(4) . . ?
B10 B12 B7 107.1(5) . . ?
B10 B12 B8 107.6(4) . . ?
B10 B12 B11 59.6(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_171018_zk_cu_py_sec
_database_code_depnum_ccdc_archive 'CCDC 1910715'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H22 B11 Cu N2'
_chemical_formula_sum            'C13 H22 B11 Cu N2'
_chemical_formula_weight         388.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.2894(7)
_cell_length_b                   11.3934(10)
_cell_length_c                   11.7893(10)
_cell_angle_alpha                71.393(7)
_cell_angle_beta                 79.489(7)
_cell_angle_gamma                70.380(8)
_cell_volume                     990.43(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2157
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.2953
_cell_measurement_theta_min      3.6363
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6342
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246   77.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   77.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   77.0000   30.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0488519000
_diffrn_orient_matrix_UB_12      0.0238246000
_diffrn_orient_matrix_UB_13      0.0259344000
_diffrn_orient_matrix_UB_21      0.0032989000
_diffrn_orient_matrix_UB_22      0.0494050000
_diffrn_orient_matrix_UB_23      -0.0544585000
_diffrn_orient_matrix_UB_31      -0.0769009000
_diffrn_orient_matrix_UB_32      0.0415539000
_diffrn_orient_matrix_UB_33      0.0205092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3067
_reflns_number_total             3596
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.429
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.050
_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)+(0.0408P)²+0.2265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
2.b Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3A), B4(H4A), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9A),
 B10(H10A), B11(H11A)
2.c Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24615(4) 0.59181(3) 0.66911(3) 0.02305(14) Uani 1 1 d . . . . .
N1 N 0.2418(3) 0.4931(2) 0.8432(2) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.4001(3) 0.6979(2) 0.65057(19) 0.0227(5) Uani 1 1 d . . . . .
C1 C 0.2032(4) 0.9223(3) 0.1224(3) 0.0361(8) Uani 1 1 d . . . . .
H1 H 0.2143(6) 0.981(2) 0.042(3) 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.1446(3) 0.6317(3) 0.5122(2) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.0965(4) 0.5472(3) 0.5915(3) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.041(4) 0.488(3) 0.626(3) 0.037 Uiso 1 1 d R . . . .
C4 C 0.1976(4) 0.3840(3) 0.8836(3) 0.0386(8) Uani 1 1 d . . . . .
H4 H 0.1687 0.3521 0.8272 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1916(5) 0.3155(4) 1.0022(3) 0.0498(10) Uani 1 1 d . . . . .
H5 H 0.1599 0.2377 1.0269 0.060 Uiso 1 1 calc R . . . .
C6 C 0.2317(4) 0.3604(4) 1.0848(3) 0.0449(9) Uani 1 1 d . . . . .
H6 H 0.2259 0.3157 1.1679 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2801(5) 0.4709(4) 1.0448(3) 0.0536(10) Uani 1 1 d . . . . .
H7 H 0.3122 0.5034 1.0994 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2817(5) 0.5338(3) 0.9254(3) 0.0433(9) Uani 1 1 d . . . . .
H8 H 0.3133 0.6116 0.8991 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3472(4) 0.8068(3) 0.6866(3) 0.0297(7) Uani 1 1 d . . . . .
H9 H 0.2360 0.8290 0.7271 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4483(4) 0.8872(3) 0.6670(3) 0.0380(8) Uani 1 1 d . . . . .
H10 H 0.4082 0.9627 0.6946 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6071(4) 0.8561(3) 0.6072(3) 0.0392(8) Uani 1 1 d . . . . .
H11 H 0.6786 0.9104 0.5919 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6626(4) 0.7464(3) 0.5695(3) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.7729 0.7236 0.5278 0.043 Uiso 1 1 calc R . . . .
C13 C 0.5564(3) 0.6691(3) 0.5927(3) 0.0269(6) Uani 1 1 d . . . . .
H13 H 0.5958 0.5926 0.5667 0.032 Uiso 1 1 calc R . . . .
B1 B 0.1686(4) 0.7297(3) 0.3888(3) 0.0228(7) Uani 1 1 d . . . . .
B2 B 0.2062(4) 0.6757(3) 0.2576(3) 0.0277(7) Uani 1 1 d . . . . .
H2 H 0.2191 0.5730 0.2630 0.033 Uiso 1 1 calc R . . . .
B3 B 0.3696(4) 0.7176(3) 0.3025(3) 0.0298(8) Uani 1 1 d . . . . .
H3A H 0.4908 0.6431 0.3373 0.036 Uiso 1 1 calc R . . . .
B4 B 0.2679(5) 0.8545(3) 0.3593(3) 0.0288(8) Uani 1 1 d . . . . .
H4A H 0.3220 0.8709 0.4313 0.035 Uiso 1 1 calc R . . . .
B5 B 0.0414(4) 0.8954(3) 0.3516(3) 0.0288(8) Uani 1 1 d . . . . .
H5A H -0.0543 0.9382 0.4189 0.035 Uiso 1 1 calc R . . . .
B6 B 0.0049(4) 0.7858(3) 0.2873(3) 0.0272(7) Uani 1 1 d . . . . .
H6A H -0.1156 0.7561 0.3124 0.033 Uiso 1 1 calc R . . . .
B7 B 0.1057(5) 0.8073(3) 0.1399(3) 0.0297(8) Uani 1 1 d . . . . .
H7A H 0.0532 0.7935 0.0656 0.036 Uiso 1 1 calc R . . . .
B8 B 0.3287(5) 0.7650(3) 0.1490(3) 0.0336(8) Uani 1 1 d . . . . .
H8A H 0.4233 0.7227 0.0810 0.040 Uiso 1 1 calc R . . . .
B9 B 0.3660(5) 0.8748(4) 0.2112(3) 0.0377(9) Uani 1 1 d . . . . .
H9A H 0.4857 0.9055 0.1836 0.045 Uiso 1 1 calc R . . . .
B10 B 0.1653(5) 0.9843(3) 0.2422(3) 0.0357(9) Uani 1 1 d . . . . .
H10A H 0.1516 1.0874 0.2357 0.043 Uiso 1 1 calc R . . . .
B11 B 0.0037(5) 0.9418(3) 0.1976(3) 0.0318(8) Uani 1 1 d . . . . .
H11A H -0.1166 1.0166 0.1616 0.038 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
Cu1 N1 2.001(2) . ?
Cu1 N2 1.976(2) . ?
Cu1 C2 2.028(3) . ?
Cu1 C3 1.941(3) . ?
N1 C4 1.330(4) . ?
N1 C8 1.331(4) . ?
N2 C9 1.346(4) . ?
N2 C13 1.337(3) . ?
C1 H1 0.98(3) . ?
C1 B7 1.699(4) . ?
C1 B8 1.703(5) . ?
C1 B9 1.696(5) . ?
C1 B10 1.709(5) . ?
C1 B11 1.707(5) . ?
C2 C3 1.228(4) . ?
C2 B1 1.553(4) . ?
C3 H3 0.90(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9500 . ?
B1 B2 1.781(4) . ?
B1 B3 1.774(5) . ?
B1 B4 1.784(4) . ?
B1 B5 1.781(4) . ?
B1 B6 1.790(5) . ?
B2 H2 1.1200 . ?
B2 B3 1.789(5) . ?
B2 B6 1.773(5) . ?
B2 B7 1.767(5) . ?
B2 B8 1.759(5) . ?
B3 H3A 1.1200 . ?
B3 B4 1.781(5) . ?
B3 B8 1.776(5) . ?
B3 B9 1.765(5) . ?
B4 H4A 1.1200 . ?
B4 B5 1.788(5) . ?
B4 B9 1.764(5) . ?
B4 B10 1.759(5) . ?
B5 H5A 1.1200 . ?
B5 B6 1.779(4) . ?
B5 B10 1.768(5) . ?
B5 B11 1.776(5) . ?
B6 H6A 1.1200 . ?
B6 B7 1.765(5) . ?
B6 B11 1.752(5) . ?
B7 H7A 1.1200 . ?
B7 B8 1.761(5) . ?
B7 B11 1.764(5) . ?
B8 H8A 1.1200 . ?
B8 B9 1.769(5) . ?
B9 H9A 1.1200 . ?
B9 B10 1.770(6) . ?
B10 H10A 1.1200 . ?
B10 B11 1.778(5) . ?
B11 H11A 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 C2 144.55(10) . . ?
N2 Cu1 N1 104.67(9) . . ?
N2 Cu1 C2 110.62(10) . . ?
C3 Cu1 N1 108.76(11) . . ?
C3 Cu1 N2 146.56(11) . . ?
C3 Cu1 C2 35.95(11) . . ?
C4 N1 Cu1 122.16(19) . . ?
C4 N1 C8 116.1(3) . . ?
C8 N1 Cu1 121.7(2) . . ?
C9 N2 Cu1 121.59(19) . . ?
C13 N2 Cu1 120.47(19) . . ?
C13 N2 C9 117.7(2) . . ?
B7 C1 H1 118.0 . . ?
B7 C1 B8 62.3(2) . . ?
B7 C1 B10 114.4(2) . . ?
B7 C1 B11 62.38(19) . . ?
B8 C1 H1 118.1 . . ?
B8 C1 B10 114.4(2) . . ?
B8 C1 B11 113.9(2) . . ?
B9 C1 H1 117.7 . . ?
B9 C1 B7 114.4(3) . . ?
B9 C1 B8 62.7(2) . . ?
B9 C1 B10 62.6(2) . . ?
B9 C1 B11 114.5(2) . . ?
B10 C1 H1 117.8 . . ?
B11 C1 H1 118.1 . . ?
B11 C1 B10 62.7(2) . . ?
C3 C2 Cu1 68.16(18) . . ?
C3 C2 B1 161.7(3) . . ?
B1 C2 Cu1 130.16(19) . . ?
Cu1 C3 H3 126(2) . . ?
C2 C3 Cu1 75.89(18) . . ?
C2 C3 H3 158(2) . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C5 123.4(3) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
N1 C8 C7 124.1(3) . . ?
N1 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N2 C9 H9 118.7 . . ?
N2 C9 C10 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 122.3(3) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C2 B1 B2 117.9(2) . . ?
C2 B1 B3 122.9(2) . . ?
C2 B1 B4 126.5(2) . . ?
C2 B1 B5 122.8(2) . . ?
C2 B1 B6 118.1(2) . . ?
B2 B1 B4 108.1(2) . . ?
B2 B1 B5 107.8(2) . . ?
B2 B1 B6 59.52(18) . . ?
B3 B1 B2 60.41(18) . . ?
B3 B1 B4 60.06(19) . . ?
B3 B1 B5 108.4(2) . . ?
B3 B1 B6 107.9(2) . . ?
B4 B1 B6 107.7(2) . . ?
B5 B1 B4 60.21(18) . . ?
B5 B1 B6 59.77(18) . . ?
B1 B2 H2 121.7 . . ?
B1 B2 B3 59.59(18) . . ?
B3 B2 H2 121.8 . . ?
B6 B2 B1 60.47(18) . . ?
B6 B2 H2 121.7 . . ?
B6 B2 B3 108.0(2) . . ?
B7 B2 B1 108.2(2) . . ?
B7 B2 H2 121.7 . . ?
B7 B2 B3 108.0(2) . . ?
B7 B2 B6 59.83(19) . . ?
B8 B2 B1 107.7(2) . . ?
B8 B2 H2 121.9 . . ?
B8 B2 B3 60.09(19) . . ?
B8 B2 B6 107.8(2) . . ?
B8 B2 B7 59.9(2) . . ?
B1 B3 B2 60.00(17) . . ?
B1 B3 H3A 121.8 . . ?
B1 B3 B4 60.26(19) . . ?
B1 B3 B8 107.3(2) . . ?
B2 B3 H3A 122.2 . . ?
B4 B3 B2 107.9(2) . . ?
B4 B3 H3A 121.6 . . ?
B8 B3 B2 59.12(19) . . ?
B8 B3 H3A 122.2 . . ?
B8 B3 B4 107.7(2) . . ?
B9 B3 B1 107.6(2) . . ?
B9 B3 B2 107.1(2) . . ?
B9 B3 H3A 122.2 . . ?
B9 B3 B4 59.7(2) . . ?
B9 B3 B8 59.94(19) . . ?
B1 B4 H4A 122.3 . . ?
B1 B4 B5 59.81(18) . . ?
B3 B4 B1 59.68(18) . . ?
B3 B4 H4A 121.8 . . ?
B3 B4 B5 107.8(2) . . ?
B5 B4 H4A 121.9 . . ?
B9 B4 B1 107.2(2) . . ?
B9 B4 B3 59.7(2) . . ?
B9 B4 H4A 122.0 . . ?
B9 B4 B5 107.8(2) . . ?
B10 B4 B1 107.5(2) . . ?
B10 B4 B3 108.1(2) . . ?
B10 B4 H4A 121.7 . . ?
B10 B4 B5 59.8(2) . . ?
B10 B4 B9 60.3(2) . . ?
B1 B5 B4 59.98(18) . . ?
B1 B5 H5A 121.9 . . ?
B4 B5 H5A 121.9 . . ?
B6 B5 B1 60.36(18) . . ?
B6 B5 B4 108.0(2) . . ?
B6 B5 H5A 122.0 . . ?
B10 B5 B1 107.2(2) . . ?
B10 B5 B4 59.29(19) . . ?
B10 B5 H5A 122.2 . . ?
B10 B5 B6 107.3(2) . . ?
B10 B5 B11 60.23(19) . . ?
B11 B5 B1 107.4(2) . . ?
B11 B5 B4 107.5(2) . . ?
B11 B5 H5A 122.1 . . ?
B11 B5 B6 59.05(18) . . ?
B1 B6 H6A 121.9 . . ?
B2 B6 B1 60.01(18) . . ?
B2 B6 B5 108.3(2) . . ?
B2 B6 H6A 121.6 . . ?
B5 B6 B1 59.87(17) . . ?
B5 B6 H6A 121.4 . . ?
B7 B6 B1 107.9(2) . . ?
B7 B6 B2 59.94(19) . . ?
B7 B6 B5 108.5(2) . . ?
B7 B6 H6A 121.6 . . ?
B11 B6 B1 108.1(2) . . ?
B11 B6 B2 108.3(2) . . ?
B11 B6 B5 60.38(18) . . ?
B11 B6 H6A 121.5 . . ?
B11 B6 B7 60.19(19) . . ?
C1 B7 B2 104.8(2) . . ?
C1 B7 B6 104.6(2) . . ?
C1 B7 H7A 124.6 . . ?
C1 B7 B8 58.94(19) . . ?
C1 B7 B11 59.02(19) . . ?
B2 B7 H7A 122.4 . . ?
B6 B7 B2 60.24(19) . . ?
B6 B7 H7A 122.5 . . ?
B8 B7 B2 59.8(2) . . ?
B8 B7 B6 108.0(2) . . ?
B8 B7 H7A 121.3 . . ?
B8 B7 B11 108.4(2) . . ?
B11 B7 B2 108.0(2) . . ?
B11 B7 B6 59.53(19) . . ?
B11 B7 H7A 121.4 . . ?
C1 B8 B2 105.0(2) . . ?
C1 B8 B3 104.7(2) . . ?
C1 B8 B7 58.73(19) . . ?
C1 B8 H8A 124.9 . . ?
C1 B8 B9 58.4(2) . . ?
B2 B8 B3 60.79(19) . . ?
B2 B8 B7 60.29(19) . . ?
B2 B8 H8A 121.9 . . ?
B2 B8 B9 108.2(2) . . ?
B3 B8 H8A 121.9 . . ?
B7 B8 B3 108.9(2) . . ?
B7 B8 H8A 121.2 . . ?
B7 B8 B9 107.9(3) . . ?
B9 B8 B3 59.7(2) . . ?
B9 B8 H8A 121.8 . . ?
C1 B9 B3 105.6(2) . . ?
C1 B9 B4 105.4(3) . . ?
C1 B9 B8 58.84(19) . . ?
C1 B9 H9A 124.3 . . ?
C1 B9 B10 59.0(2) . . ?
B3 B9 B8 60.3(2) . . ?
B3 B9 H9A 121.8 . . ?
B3 B9 B10 108.3(2) . . ?
B4 B9 B3 60.61(19) . . ?
B4 B9 B8 108.8(2) . . ?
B4 B9 H9A 122.0 . . ?
B4 B9 B10 59.7(2) . . ?
B8 B9 H9A 121.2 . . ?
B8 B9 B10 108.2(3) . . ?
B10 B9 H9A 121.5 . . ?
C1 B10 B4 105.0(3) . . ?
C1 B10 B5 105.1(2) . . ?
C1 B10 B9 58.3(2) . . ?
C1 B10 H10A 124.8 . . ?
C1 B10 B11 58.58(19) . . ?
B4 B10 B5 60.94(19) . . ?
B4 B10 B9 60.0(2) . . ?
B4 B10 H10A 121.7 . . ?
B4 B10 B11 108.7(2) . . ?
B5 B10 B9 108.4(2) . . ?
B5 B10 H10A 121.8 . . ?
B5 B10 B11 60.11(19) . . ?
B9 B10 H10A 121.8 . . ?
B9 B10 B11 107.5(2) . . ?
B11 B10 H10A 121.5 . . ?
C1 B11 B5 104.8(2) . . ?
C1 B11 B6 104.9(2) . . ?
C1 B11 B7 58.60(19) . . ?
C1 B11 B10 58.68(19) . . ?
C1 B11 H11A 124.8 . . ?
B5 B11 B10 59.66(19) . . ?
B5 B11 H11A 122.1 . . ?
B6 B11 B5 60.57(18) . . ?
B6 B11 B7 60.28(19) . . ?
B6 B11 B10 108.0(2) . . ?
B6 B11 H11A 122.1 . . ?
B7 B11 B5 108.7(2) . . ?
B7 B11 B10 107.9(3) . . ?
B7 B11 H11A 121.2 . . ?
B10 B11 H11A 121.7 . . ?

_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_171129_zk_cu_cf3py
_database_code_depnum_ccdc_archive 'CCDC 1910718'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 B11 Cu F6 N2'
_chemical_formula_sum            'C15 H20 B11 Cu F6 N2'
_chemical_formula_weight         524.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B CU'
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'
F F 0.0171 0.0103 '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                   10.0994(8)
_cell_length_b                   11.2360(9)
_cell_length_c                   11.7320(9)
_cell_angle_alpha                66.212(7)
_cell_angle_beta                 75.011(7)
_cell_angle_gamma                89.796(7)
_cell_volume                     1169.09(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    168.3
_cell_measurement_theta_max      29.3554
_cell_measurement_theta_min      3.2184
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8139
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_temperature      168.3
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000  -60.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0214866000
_diffrn_orient_matrix_UB_12      0.0473117000
_diffrn_orient_matrix_UB_13      -0.0653190000
_diffrn_orient_matrix_UB_21      -0.0385633000
_diffrn_orient_matrix_UB_22      0.0455335000
_diffrn_orient_matrix_UB_23      0.0182520000
_diffrn_orient_matrix_UB_31      0.0583684000
_diffrn_orient_matrix_UB_32      0.0225919000
_diffrn_orient_matrix_UB_33      0.0118415000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3389
_reflns_number_total             4264
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.623
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.046
_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)+(0.0525P)²+0.3961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Restrained distances
 C3-H3
 0.95 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
3.b Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3A), B4(H4A), B5(H5A), B6(H6), B7(H7A), B8(H8A), B9(H9),
 B10(H10A), B11(H11A)
3.c Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79138(4) 0.63960(4) 0.41919(4) 0.02685(17) Uani 1 1 d . . . . .
F1 F 0.7095(5) 0.5410(3) 1.0536(3) 0.1228(17) Uani 1 1 d . . . . .
F2 F 0.5497(4) 0.6583(4) 1.0163(3) 0.1072(13) Uani 1 1 d . . . . .
F3 F 0.7517(3) 0.7460(3) 0.9582(3) 0.0746(9) Uani 1 1 d . . . . .
F4 F 0.7392(3) 1.2787(2) 0.0760(3) 0.0611(7) Uani 1 1 d . . . . .
F5 F 0.9433(3) 1.2888(2) -0.0330(3) 0.0796(9) Uani 1 1 d . . . . .
F6 F 0.9029(3) 1.3187(2) 0.1418(3) 0.0721(8) Uani 1 1 d . . . . .
N1 N 0.7518(3) 0.6366(3) 0.5954(3) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.8349(3) 0.8339(3) 0.3089(3) 0.0222(6) Uani 1 1 d . . . . .
C1 C 0.6175(3) 0.0439(4) 0.7938(4) 0.0305(8) Uani 1 1 d . . . . .
H1 H 0.5894(13) -0.033(3) 0.860(3) 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.7706(3) 0.4554(3) 0.4279(3) 0.0256(7) Uani 1 1 d . . . . .
C3 C 0.8103(4) 0.5374(4) 0.3159(4) 0.0310(8) Uani 1 1 d D . . . .
C4 C 0.8430(3) 0.5986(3) 0.6641(3) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.9259 0.5708 0.6276 0.035 Uiso 1 1 calc R . . . .
C5 C 0.8231(4) 0.5977(4) 0.7848(4) 0.0348(9) Uani 1 1 d . . . . .
H5 H 0.8909 0.5705 0.8303 0.042 Uiso 1 1 calc R . . . .
C6 C 0.7024(4) 0.6371(3) 0.8384(3) 0.0319(8) Uani 1 1 d . . . . .
C7 C 0.6062(4) 0.6747(3) 0.7708(3) 0.0318(8) Uani 1 1 d . . . . .
H7 H 0.5219 0.7011 0.8065 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6344(3) 0.6735(3) 0.6504(3) 0.0289(8) Uani 1 1 d . . . . .
H8 H 0.5676 0.7000 0.6036 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6782(5) 0.6433(4) 0.9669(4) 0.0471(11) Uani 1 1 d . . . . .
C10 C 0.8444(3) 0.9189(3) 0.3623(3) 0.0280(8) Uani 1 1 d . . . . .
H10 H 0.8417 0.8846 0.4514 0.034 Uiso 1 1 calc R . . . .
C11 C 0.8578(3) 1.0529(3) 0.2936(3) 0.0275(8) Uani 1 1 d . . . . .
H11 H 0.8652 1.1095 0.3344 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8602(3) 1.1034(3) 0.1644(3) 0.0256(8) Uani 1 1 d . . . . .
C13 C 0.8532(3) 1.0181(3) 0.1069(3) 0.0284(8) Uani 1 1 d . . . . .
H13 H 0.8569 1.0502 0.0177 0.034 Uiso 1 1 calc R . . . .
C14 C 0.8407(3) 0.8858(3) 0.1824(3) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.8358 0.8277 0.1427 0.032 Uiso 1 1 calc R . . . .
C15 C 0.8636(4) 1.2471(4) 0.0871(4) 0.0391(9) Uani 1 1 d . . . . .
B2 B 0.7013(4) 0.0438(4) 0.6481(4) 0.0307(9) Uani 1 1 d . . . . .
H2 H 0.7236 -0.0455 0.6297 0.037 Uiso 1 1 calc R . . . .
B3 B 0.7896(4) 0.0926(4) 0.7378(4) 0.0305(9) Uani 1 1 d . . . . .
H3A H 0.8702 0.0350 0.7783 0.037 Uiso 1 1 calc R . . . .
B4 B 0.6746(4) 0.1672(4) 0.8251(4) 0.0282(9) Uani 1 1 d . . . . .
H4A H 0.6795 0.1587 0.9223 0.034 Uiso 1 1 calc R . . . .
B5 B 0.5154(4) 0.1649(4) 0.7885(4) 0.0275(9) Uani 1 1 d . . . . .
H5A H 0.4153 0.1550 0.8623 0.033 Uiso 1 1 calc R . . . .
B6 B 0.5311(4) 0.0885(4) 0.6792(4) 0.0308(9) Uani 1 1 d . . . . .
H6 H 0.4415 0.0287 0.6808 0.037 Uiso 1 1 calc R . . . .
B7 B 0.6578(4) 0.1859(4) 0.5332(4) 0.0272(9) Uani 1 1 d . . . . .
H7A H 0.6522 0.1925 0.4368 0.033 Uiso 1 1 calc R . . . .
B8 B 0.8186(4) 0.1882(4) 0.5700(4) 0.0261(9) Uani 1 1 d . . . . .
H8A H 0.9192 0.1959 0.4978 0.031 Uiso 1 1 calc R . . . .
B9 B 0.8023(4) 0.2655(4) 0.6792(4) 0.0272(9) Uani 1 1 d . . . . .
H9 H 0.8919 0.3242 0.6789 0.033 Uiso 1 1 calc R . . . .
B10 B 0.6306(4) 0.3101(4) 0.7110(4) 0.0253(8) Uani 1 1 d . . . . .
H10A H 0.6070 0.3982 0.7314 0.030 Uiso 1 1 calc R . . . .
B11 B 0.5417(4) 0.2609(4) 0.6211(4) 0.0257(9) Uani 1 1 d . . . . .
H11A H 0.4593 0.3167 0.5825 0.031 Uiso 1 1 calc R . . . .
B12 B 0.7203(4) 0.3233(4) 0.5529(4) 0.0230(8) Uani 1 1 d . . . . .
H3 H 0.837(3) 0.572(3) 0.2261(18) 0.028 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.987(3) . ?
Cu1 N2 2.017(3) . ?
Cu1 C2 2.040(3) . ?
Cu1 C3 1.956(3) . ?
F1 C9 1.295(5) . ?
F2 C9 1.318(5) . ?
F3 C9 1.329(5) . ?
F4 C15 1.328(4) . ?
F5 C15 1.318(4) . ?
F6 C15 1.328(4) . ?
N1 C4 1.336(4) . ?
N1 C8 1.346(4) . ?
N2 C10 1.352(4) . ?
N2 C14 1.343(4) . ?
C1 H1 0.88(4) . ?
C1 B2 1.700(5) . ?
C1 B3 1.697(5) . ?
C1 B4 1.707(5) . ?
C1 B5 1.695(5) . ?
C1 B6 1.698(5) . ?
C2 C3 1.220(5) . ?
C2 B12 1.574(5) . ?
C3 H3 0.926(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 C7 1.370(5) . ?
C6 C9 1.494(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 C13 1.388(5) . ?
C12 C15 1.495(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
B2 H2 1.1200 . ?
B2 B3 1.777(6) . ?
B2 B6 1.777(6) . ?
B2 B7 1.768(6) . ?
B2 B8 1.768(5) . ?
B3 H3A 1.1200 . ?
B3 B4 1.781(6) . ?
B3 B8 1.764(6) . ?
B3 B9 1.773(6) . ?
B4 H4A 1.1200 . ?
B4 B5 1.771(5) . ?
B4 B9 1.776(5) . ?
B4 B10 1.771(6) . ?
B5 H5A 1.1200 . ?
B5 B6 1.786(5) . ?
B5 B10 1.764(5) . ?
B5 B11 1.765(6) . ?
B6 H6 1.1200 . ?
B6 B7 1.770(6) . ?
B6 B11 1.768(6) . ?
B7 H7A 1.1200 . ?
B7 B8 1.788(5) . ?
B7 B11 1.793(5) . ?
B7 B12 1.790(5) . ?
B8 H8A 1.1200 . ?
B8 B9 1.792(5) . ?
B8 B12 1.783(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.790(5) . ?
B9 B12 1.777(5) . ?
B10 H10A 1.1200 . ?
B10 B11 1.786(5) . ?
B10 B12 1.787(5) . ?
B11 H11A 1.1200 . ?
B11 B12 1.787(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
N1 Cu1 N2 100.36(11) . . ?
N1 Cu1 C2 111.46(12) . . ?
N2 Cu1 C2 148.19(13) . . ?
C3 Cu1 N1 146.85(14) . . ?
C3 Cu1 N2 112.74(13) . . ?
C3 Cu1 C2 35.48(14) . . ?
C4 N1 Cu1 120.7(2) . . ?
C4 N1 C8 117.0(3) . . ?
C8 N1 Cu1 122.3(2) . . ?
C10 N2 Cu1 121.1(2) . . ?
C14 N2 Cu1 121.6(2) . . ?
C14 N2 C10 116.8(3) . . ?
B2 C1 H1 117.0 . . ?
B2 C1 B4 115.9(3) . . ?
B3 C1 H1 117.4 . . ?
B3 C1 B2 63.1(2) . . ?
B3 C1 B4 63.1(2) . . ?
B3 C1 B6 115.6(3) . . ?
B4 C1 H1 117.1 . . ?
B5 C1 H1 117.2 . . ?
B5 C1 B2 115.9(3) . . ?
B5 C1 B3 115.3(3) . . ?
B5 C1 B4 62.7(2) . . ?
B5 C1 B6 63.5(2) . . ?
B6 C1 H1 116.9 . . ?
B6 C1 B2 63.1(2) . . ?
B6 C1 B4 115.9(3) . . ?
C3 C2 Cu1 68.5(2) . . ?
C3 C2 B12 164.0(3) . . ?
B12 C2 Cu1 127.5(2) . . ?
Cu1 C3 H3 125(2) . . ?
C2 C3 Cu1 76.0(2) . . ?
C2 C3 H3 159(2) . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C5 123.4(3) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C9 120.6(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C9 120.0(3) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.5(3) . . ?
C8 C7 H7 120.7 . . ?
N1 C8 C7 123.3(3) . . ?
N1 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
F1 C9 F2 107.1(4) . . ?
F1 C9 F3 106.5(4) . . ?
F1 C9 C6 113.3(3) . . ?
F2 C9 F3 104.0(4) . . ?
F2 C9 C6 113.3(4) . . ?
F3 C9 C6 111.9(3) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C11 123.1(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C15 121.5(3) . . ?
C13 C12 C15 119.4(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13 120.8 . . ?
N2 C14 C13 123.8(3) . . ?
N2 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
F4 C15 C12 111.3(3) . . ?
F5 C15 F4 105.1(4) . . ?
F5 C15 F6 108.4(3) . . ?
F5 C15 C12 113.2(3) . . ?
F6 C15 F4 105.6(3) . . ?
F6 C15 C12 112.8(3) . . ?
C1 B2 H2 125.4 . . ?
C1 B2 B3 58.4(2) . . ?
C1 B2 B6 58.4(2) . . ?
C1 B2 B7 104.2(3) . . ?
C1 B2 B8 104.1(3) . . ?
B3 B2 H2 121.6 . . ?
B3 B2 B6 107.9(3) . . ?
B6 B2 H2 121.4 . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B3 108.2(3) . . ?
B7 B2 B6 59.9(2) . . ?
B7 B2 B8 60.8(2) . . ?
B8 B2 H2 122.2 . . ?
B8 B2 B3 59.7(2) . . ?
B8 B2 B6 108.4(3) . . ?
C1 B3 B2 58.5(2) . . ?
C1 B3 H3A 125.3 . . ?
C1 B3 B4 58.7(2) . . ?
C1 B3 B8 104.4(3) . . ?
C1 B3 B9 104.5(3) . . ?
B2 B3 H3A 121.2 . . ?
B2 B3 B4 108.5(3) . . ?
B4 B3 H3A 121.1 . . ?
B8 B3 B2 59.9(2) . . ?
B8 B3 H3A 122.0 . . ?
B8 B3 B4 108.8(3) . . ?
B8 B3 B9 60.9(2) . . ?
B9 B3 B2 108.7(3) . . ?
B9 B3 H3A 122.0 . . ?
B9 B3 B4 60.0(2) . . ?
C1 B4 B3 58.2(2) . . ?
C1 B4 H4A 125.6 . . ?
C1 B4 B5 58.3(2) . . ?
C1 B4 B9 103.9(3) . . ?
C1 B4 B10 103.9(3) . . ?
B3 B4 H4A 121.7 . . ?
B5 B4 B3 107.5(3) . . ?
B5 B4 H4A 121.7 . . ?
B5 B4 B9 108.1(3) . . ?
B9 B4 B3 59.8(2) . . ?
B9 B4 H4A 122.3 . . ?
B10 B4 B3 108.1(3) . . ?
B10 B4 H4A 122.3 . . ?
B10 B4 B5 59.7(2) . . ?
B10 B4 B9 60.6(2) . . ?
C1 B5 B4 59.0(2) . . ?
C1 B5 H5A 125.3 . . ?
C1 B5 B6 58.3(2) . . ?
C1 B5 B10 104.7(3) . . ?
C1 B5 B11 104.1(3) . . ?
B4 B5 H5A 121.0 . . ?
B4 B5 B6 108.5(3) . . ?
B6 B5 H5A 121.4 . . ?
B10 B5 B4 60.1(2) . . ?
B10 B5 H5A 121.9 . . ?
B10 B5 B6 108.6(3) . . ?
B10 B5 B11 60.8(2) . . ?
B11 B5 B4 108.7(3) . . ?
B11 B5 H5A 122.3 . . ?
B11 B5 B6 59.7(2) . . ?
C1 B6 B2 58.5(2) . . ?
C1 B6 B5 58.1(2) . . ?
C1 B6 H6 125.6 . . ?
C1 B6 B7 104.1(3) . . ?
C1 B6 B11 103.8(3) . . ?
B2 B6 B5 107.7(3) . . ?
B2 B6 H6 121.5 . . ?
B5 B6 H6 121.7 . . ?
B7 B6 B2 59.8(2) . . ?
B7 B6 B5 108.2(3) . . ?
B7 B6 H6 122.1 . . ?
B11 B6 B2 108.3(3) . . ?
B11 B6 B5 59.5(2) . . ?
B11 B6 H6 122.3 . . ?
B11 B6 B7 60.9(2) . . ?
B2 B7 B6 60.3(2) . . ?
B2 B7 H7A 121.9 . . ?
B2 B7 B8 59.6(2) . . ?
B2 B7 B11 107.6(3) . . ?
B2 B7 B12 107.3(3) . . ?
B6 B7 H7A 121.9 . . ?
B6 B7 B8 107.8(3) . . ?
B6 B7 B11 59.5(2) . . ?
B6 B7 B12 107.3(3) . . ?
B8 B7 H7A 121.9 . . ?
B8 B7 B11 107.7(3) . . ?
B8 B7 B12 59.8(2) . . ?
B11 B7 H7A 122.0 . . ?
B12 B7 H7A 122.2 . . ?
B12 B7 B11 59.8(2) . . ?
B2 B8 B7 59.6(2) . . ?
B2 B8 H8A 121.7 . . ?
B2 B8 B9 108.2(3) . . ?
B2 B8 B12 107.6(3) . . ?
B3 B8 B2 60.4(2) . . ?
B3 B8 B7 107.9(3) . . ?
B3 B8 H8A 121.9 . . ?
B3 B8 B9 59.8(2) . . ?
B3 B8 B12 107.2(3) . . ?
B7 B8 H8A 121.7 . . ?
B7 B8 B9 108.1(3) . . ?
B9 B8 H8A 121.7 . . ?
B12 B8 B7 60.2(2) . . ?
B12 B8 H8A 122.2 . . ?
B12 B8 B9 59.6(2) . . ?
B3 B9 B4 60.2(2) . . ?
B3 B9 B8 59.3(2) . . ?
B3 B9 H9 122.2 . . ?
B3 B9 B10 107.6(3) . . ?
B3 B9 B12 107.1(3) . . ?
B4 B9 B8 107.8(3) . . ?
B4 B9 H9 121.9 . . ?
B4 B9 B10 59.5(2) . . ?
B4 B9 B12 107.5(3) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B8 108.0(3) . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B8 59.9(2) . . ?
B12 B9 H9 122.1 . . ?
B12 B9 B10 60.1(2) . . ?
B4 B10 B9 59.8(2) . . ?
B4 B10 H10A 121.9 . . ?
B4 B10 B11 107.8(3) . . ?
B4 B10 B12 107.3(3) . . ?
B5 B10 B4 60.1(2) . . ?
B5 B10 B9 107.8(3) . . ?
B5 B10 H10A 121.9 . . ?
B5 B10 B11 59.6(2) . . ?
B5 B10 B12 107.4(3) . . ?
B9 B10 H10A 121.9 . . ?
B11 B10 B9 107.8(3) . . ?
B11 B10 H10A 121.8 . . ?
B11 B10 B12 60.0(2) . . ?
B12 B10 B9 59.6(2) . . ?
B12 B10 H10A 122.2 . . ?
B5 B11 B6 60.8(2) . . ?
B5 B11 B7 108.1(3) . . ?
B5 B11 B10 59.6(2) . . ?
B5 B11 H11A 121.8 . . ?
B5 B11 B12 107.3(3) . . ?
B6 B11 B7 59.6(2) . . ?
B6 B11 B10 108.5(3) . . ?
B6 B11 H11A 121.6 . . ?
B6 B11 B12 107.5(3) . . ?
B7 B11 H11A 121.6 . . ?
B10 B11 B7 108.4(3) . . ?
B10 B11 H11A 121.5 . . ?
B10 B11 B12 60.0(2) . . ?
B12 B11 B7 60.0(2) . . ?
B12 B11 H11A 122.2 . . ?
C2 B12 B7 117.3(3) . . ?
C2 B12 B8 119.3(3) . . ?
C2 B12 B9 124.0(3) . . ?
C2 B12 B10 125.2(3) . . ?
C2 B12 B11 121.2(3) . . ?
B8 B12 B7 60.1(2) . . ?
B8 B12 B10 108.6(3) . . ?
B8 B12 B11 108.1(3) . . ?
B9 B12 B7 108.7(3) . . ?
B9 B12 B8 60.4(2) . . ?
B9 B12 B10 60.3(2) . . ?
B9 B12 B11 108.3(3) . . ?
B10 B12 B7 108.5(3) . . ?
B10 B12 B11 60.0(2) . . ?
B11 B12 B7 60.2(2) . . ?

_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_zk-cu1
_database_code_depnum_ccdc_archive 'CCDC 1910716'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H26 B11 Cu N2'
_chemical_formula_sum            'C15 H26 B11 Cu N2'
_chemical_formula_weight         416.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8275(7)
_cell_length_b                   10.7515(5)
_cell_length_c                   17.3597(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.206(2)
_cell_angle_gamma                90
_cell_volume                     2274.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.7189
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID/ZJUG'
_diffrn_measurement_method       ω
_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                2700
_reflns_number_total             4462
_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       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_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         0.435
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.6863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C15(H15A,H15B,H15C)
2.c Boron cage BH refined with riding coordinates:
 B7(H7A), B8(H8A), B9(H9), B10(H10A), B6(H6), B2(H2), B3(H3A), B4(H4A),
 B5(H5A), B1(H1A)
2.d Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.5976(4) 0.3175(4) 0.7190(3) 0.0670(14) Uani 1 1 d . . . . .
H1 H 0.6140(8) 0.256(3) 0.6873(15) 0.080 Uiso 1 1 calc GR . . . .
B11 B 0.5401(4) 0.5317(4) 0.8276(3) 0.0436(12) Uani 1 1 d . . . . .
C2 C 0.5115(3) 0.6244(4) 0.8875(3) 0.0537(11) Uani 1 1 d . . . . .
C3 C 0.4914(4) 0.6610(5) 0.9470(3) 0.0693(15) Uani 1 1 d . . . . .
C4 C 0.3350(4) 0.9132(5) 0.7160(3) 0.0664(14) Uani 1 1 d . . . . .
H4 H 0.2727 0.8945 0.7303 0.080 Uiso 1 1 calc R . . . .
C5 C 0.3220(4) 0.9765(5) 0.6455(3) 0.0706(14) Uani 1 1 d . . . . .
H5 H 0.2519 0.9982 0.6128 0.085 Uiso 1 1 calc R . . . .
C6 C 0.4124(4) 1.0086(4) 0.6224(3) 0.0592(12) Uani 1 1 d . . . . .
C7 C 0.5120(4) 0.9698(4) 0.6732(3) 0.0600(13) Uani 1 1 d . . . . .
H7 H 0.5756 0.9872 0.6602 0.072 Uiso 1 1 calc R . . . .
C8 C 0.5191(3) 0.9061(4) 0.7426(3) 0.0547(12) Uani 1 1 d . . . . .
H8 H 0.5883 0.8820 0.7756 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4017(4) 1.0829(5) 0.5468(3) 0.0892(17) Uani 1 1 d . . . . .
H9A H 0.4734 1.1034 0.5443 0.134 Uiso 1 1 calc GR . . . .
H9B H 0.3617 1.1580 0.5479 0.134 Uiso 1 1 calc GR . . . .
H9C H 0.3631 1.0347 0.5000 0.134 Uiso 1 1 calc GR . . . .
C10 C 0.3232(4) 0.8966(4) 0.9737(3) 0.0714(15) Uani 1 1 d . . . . .
H10 H 0.3254 0.8139 0.9897 0.086 Uiso 1 1 calc R . . . .
C11 C 0.2645(4) 0.9791(5) 1.0042(3) 0.0736(15) Uani 1 1 d . . . . .
H11 H 0.2287 0.9517 1.0401 0.088 Uiso 1 1 calc R . . . .
C12 C 0.2585(4) 1.1018(4) 0.9818(3) 0.0590(12) Uani 1 1 d . . . . .
C13 C 0.3153(4) 1.1359(4) 0.9301(3) 0.0586(12) Uani 1 1 d . . . . .
H13 H 0.3150 1.2183 0.9138 0.070 Uiso 1 1 calc R . . . .
C14 C 0.3725(4) 1.0481(4) 0.9024(3) 0.0566(12) Uani 1 1 d . . . . .
H14 H 0.4103 1.0739 0.8674 0.068 Uiso 1 1 calc R . . . .
C15 C 0.1908(5) 1.1947(5) 1.0106(3) 0.0981(19) Uani 1 1 d . . . . .
H15A H 0.2343 1.2672 1.0312 0.147 Uiso 1 1 calc GR . . . .
H15B H 0.1671 1.1581 1.0527 0.147 Uiso 1 1 calc GR . . . .
H15C H 0.1278 1.2180 0.9661 0.147 Uiso 1 1 calc GR . . . .
B7 B 0.6746(4) 0.5149(5) 0.8201(3) 0.0540(14) Uani 1 1 d . . . . .
H7A H 0.7423 0.5771 0.8523 0.065 Uiso 1 1 calc R . . . .
B8 B 0.5655(4) 0.5659(5) 0.7350(3) 0.0560(14) Uani 1 1 d . . . . .
H8A H 0.5624 0.6612 0.7113 0.067 Uiso 1 1 calc R . . . .
B9 B 0.4448(4) 0.4842(5) 0.7354(3) 0.0580(14) Uani 1 1 d . . . . .
H9 H 0.3628 0.5264 0.7123 0.070 Uiso 1 1 calc R . . . .
B10 B 0.4804(4) 0.3821(5) 0.8191(3) 0.0529(13) Uani 1 1 d . . . . .
H10A H 0.4213 0.3575 0.8509 0.063 Uiso 1 1 calc R . . . .
B6 B 0.6217(4) 0.4007(5) 0.8722(3) 0.0523(13) Uani 1 1 d . . . . .
H6 H 0.6550 0.3886 0.9383 0.063 Uiso 1 1 calc R . . . .
B2 B 0.6603(4) 0.4566(5) 0.7232(3) 0.0597(15) Uani 1 1 d . . . . .
H2 H 0.7197 0.4794 0.6913 0.072 Uiso 1 1 calc R . . . .
B3 B 0.5197(5) 0.4380(5) 0.6706(3) 0.0650(16) Uani 1 1 d . . . . .
H3A H 0.4868 0.4485 0.6044 0.078 Uiso 1 1 calc R . . . .
B4 B 0.4674(5) 0.3250(5) 0.7225(4) 0.0673(16) Uani 1 1 d . . . . .
H4A H 0.4005 0.2621 0.6901 0.081 Uiso 1 1 calc R . . . .
B5 B 0.5758(4) 0.2735(5) 0.8061(4) 0.0638(16) Uani 1 1 d . . . . .
H5A H 0.5795 0.1772 0.8282 0.077 Uiso 1 1 calc R . . . .
B1 B 0.6951(4) 0.3545(5) 0.8067(3) 0.0588(15) Uani 1 1 d . . . . .
H1A H 0.7765 0.3108 0.8293 0.071 Uiso 1 1 calc R . . . .
Cu1 Cu 0.44702(5) 0.79800(5) 0.87171(4) 0.05684(19) Uani 1 1 d . . . . .
N1 N 0.4329(3) 0.8764(3) 0.7660(2) 0.0514(9) Uani 1 1 d . . . . .
N2 N 0.3773(3) 0.9282(3) 0.9225(2) 0.0546(9) Uani 1 1 d . . . . .
H3 H 0.489(3) 0.661(4) 0.997(3) 0.065 Uiso 1 1 d 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
C1 H1 0.93(4) . ?
C1 B2 1.690(7) . ?
C1 B3 1.691(7) . ?
C1 B4 1.692(7) . ?
C1 B5 1.688(7) . ?
C1 B1 1.689(7) . ?
B11 C2 1.565(6) . ?
B11 B7 1.779(6) . ?
B11 B8 1.776(7) . ?
B11 B9 1.759(7) . ?
B11 B10 1.769(7) . ?
B11 B6 1.782(7) . ?
C2 C3 1.207(6) . ?
C2 Cu1 2.025(4) . ?
C3 Cu1 1.934(5) . ?
C3 H3 0.87(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(6) . ?
C4 N1 1.344(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(6) . ?
C6 C7 1.371(6) . ?
C6 C9 1.505(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(6) . ?
C8 H8 0.9300 . ?
C8 N1 1.330(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.372(6) . ?
C10 N2 1.332(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(6) . ?
C12 C13 1.371(6) . ?
C12 C15 1.509(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C14 N2 1.332(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B7 H7A 1.1000 . ?
B7 B8 1.775(7) . ?
B7 B6 1.780(7) . ?
B7 B2 1.751(7) . ?
B7 B1 1.771(7) . ?
B8 H8A 1.1000 . ?
B8 B9 1.782(7) . ?
B8 B2 1.748(7) . ?
B8 B3 1.753(7) . ?
B9 H9 1.1000 . ?
B9 B10 1.763(7) . ?
B9 B3 1.763(7) . ?
B9 B4 1.761(8) . ?
B10 H10A 1.1000 . ?
B10 B6 1.769(7) . ?
B10 B4 1.744(7) . ?
B10 B5 1.756(7) . ?
B6 H6 1.1000 . ?
B6 B5 1.763(7) . ?
B6 B1 1.758(7) . ?
B2 H2 1.1000 . ?
B2 B3 1.761(8) . ?
B2 B1 1.761(8) . ?
B3 H3A 1.1000 . ?
B3 B4 1.765(8) . ?
B4 H4A 1.1000 . ?
B4 B5 1.756(8) . ?
B5 H5A 1.1000 . ?
B5 B1 1.758(7) . ?
B1 H1A 1.1000 . ?
Cu1 N1 1.976(4) . ?
Cu1 N2 2.007(3) . ?

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 C1 H1 117.7 . . ?
B2 C1 B3 62.8(3) . . ?
B2 C1 B4 114.7(4) . . ?
B3 C1 H1 117.4 . . ?
B3 C1 B4 62.9(3) . . ?
B4 C1 H1 117.8 . . ?
B5 C1 H1 117.7 . . ?
B5 C1 B2 114.8(4) . . ?
B5 C1 B3 114.9(4) . . ?
B5 C1 B4 62.6(3) . . ?
B5 C1 B1 62.7(3) . . ?
B1 C1 H1 117.6 . . ?
B1 C1 B2 62.9(3) . . ?
B1 C1 B3 115.0(4) . . ?
B1 C1 B4 114.7(4) . . ?
C2 B11 B7 123.2(4) . . ?
C2 B11 B8 128.2(4) . . ?
C2 B11 B9 123.3(4) . . ?
C2 B11 B10 116.7(3) . . ?
C2 B11 B6 116.3(4) . . ?
B7 B11 B6 60.0(3) . . ?
B8 B11 B7 59.9(3) . . ?
B8 B11 B6 107.9(3) . . ?
B9 B11 B7 108.6(3) . . ?
B9 B11 B8 60.6(3) . . ?
B9 B11 B10 60.0(3) . . ?
B9 B11 B6 108.2(4) . . ?
B10 B11 B7 107.8(3) . . ?
B10 B11 B8 108.1(3) . . ?
B10 B11 B6 59.8(3) . . ?
B11 C2 Cu1 131.9(3) . . ?
C3 C2 B11 159.1(5) . . ?
C3 C2 Cu1 68.2(3) . . ?
C2 C3 Cu1 76.5(3) . . ?
C2 C3 H3 158(3) . . ?
Cu1 C3 H3 125(3) . . ?
C5 C4 H4 118.2 . . ?
N1 C4 H4 118.2 . . ?
N1 C4 C5 123.6(4) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C9 121.9(5) . . ?
C7 C6 C5 115.7(5) . . ?
C7 C6 C9 122.4(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 118.0 . . ?
N1 C8 C7 123.9(4) . . ?
N1 C8 H8 118.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 118.1 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C11 123.8(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 116.7(4) . . ?
C11 C12 C15 122.0(4) . . ?
C13 C12 C15 121.2(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 118.0 . . ?
N2 C14 C13 124.1(4) . . ?
N2 C14 H14 118.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B11 B7 H7A 122.1 . . ?
B11 B7 B6 60.1(3) . . ?
B8 B7 B11 60.0(3) . . ?
B8 B7 H7A 121.8 . . ?
B8 B7 B6 108.0(4) . . ?
B6 B7 H7A 121.9 . . ?
B2 B7 B11 107.1(4) . . ?
B2 B7 H7A 122.3 . . ?
B2 B7 B8 59.4(3) . . ?
B2 B7 B6 107.4(4) . . ?
B2 B7 B1 60.0(3) . . ?
B1 B7 B11 107.2(4) . . ?
B1 B7 H7A 122.2 . . ?
B1 B7 B8 107.6(4) . . ?
B1 B7 B6 59.4(3) . . ?
B11 B8 H8A 122.4 . . ?
B11 B8 B9 59.2(3) . . ?
B7 B8 B11 60.1(3) . . ?
B7 B8 H8A 121.7 . . ?
B7 B8 B9 107.7(4) . . ?
B9 B8 H8A 122.1 . . ?
B2 B8 B11 107.3(4) . . ?
B2 B8 B7 59.6(3) . . ?
B2 B8 H8A 121.8 . . ?
B2 B8 B9 107.8(4) . . ?
B2 B8 B3 60.4(3) . . ?
B3 B8 B11 107.1(4) . . ?
B3 B8 B7 108.0(4) . . ?
B3 B8 H8A 121.8 . . ?
B3 B8 B9 59.8(3) . . ?
B11 B9 B8 60.2(3) . . ?
B11 B9 H9 121.7 . . ?
B11 B9 B10 60.3(3) . . ?
B11 B9 B3 107.5(4) . . ?
B11 B9 B4 107.6(4) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B8 108.0(4) . . ?
B10 B9 H9 121.9 . . ?
B3 B9 B8 59.3(3) . . ?
B3 B9 H9 122.2 . . ?
B3 B9 B10 107.4(4) . . ?
B4 B9 B8 107.5(4) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 59.3(3) . . ?
B4 B9 B3 60.1(3) . . ?
B11 B10 H10A 121.7 . . ?
B11 B10 B6 60.5(3) . . ?
B9 B10 B11 59.7(3) . . ?
B9 B10 H10A 121.4 . . ?
B9 B10 B6 108.5(4) . . ?
B6 B10 H10A 121.4 . . ?
B4 B10 B11 108.0(4) . . ?
B4 B10 B9 60.3(3) . . ?
B4 B10 H10A 121.6 . . ?
B4 B10 B6 108.3(4) . . ?
B4 B10 B5 60.2(3) . . ?
B5 B10 B11 108.3(3) . . ?
B5 B10 B9 108.6(4) . . ?
B5 B10 H10A 121.5 . . ?
B5 B10 B6 60.0(3) . . ?
B11 B6 H6 122.0 . . ?
B7 B6 B11 59.9(3) . . ?
B7 B6 H6 121.7 . . ?
B10 B6 B11 59.7(3) . . ?
B10 B6 B7 107.7(4) . . ?
B10 B6 H6 122.1 . . ?
B5 B6 B11 107.4(4) . . ?
B5 B6 B7 107.9(4) . . ?
B5 B6 B10 59.6(3) . . ?
B5 B6 H6 122.0 . . ?
B1 B6 B11 107.6(4) . . ?
B1 B6 B7 60.0(3) . . ?
B1 B6 B10 107.5(4) . . ?
B1 B6 H6 121.9 . . ?
B1 B6 B5 59.9(3) . . ?
C1 B2 B7 105.3(4) . . ?
C1 B2 B8 105.1(4) . . ?
C1 B2 H2 124.8 . . ?
C1 B2 B3 58.7(3) . . ?
C1 B2 B1 58.5(3) . . ?
B7 B2 H2 121.6 . . ?
B7 B2 B3 108.7(4) . . ?
B7 B2 B1 60.5(3) . . ?
B8 B2 B7 61.0(3) . . ?
B8 B2 H2 121.7 . . ?
B8 B2 B3 59.9(3) . . ?
B8 B2 B1 109.2(3) . . ?
B3 B2 H2 121.5 . . ?
B3 B2 B1 108.1(4) . . ?
B1 B2 H2 121.1 . . ?
C1 B3 B8 104.8(4) . . ?
C1 B3 B9 104.7(4) . . ?
C1 B3 B2 58.6(3) . . ?
C1 B3 H3A 124.9 . . ?
C1 B3 B4 58.6(3) . . ?
B8 B3 B9 60.9(3) . . ?
B8 B3 B2 59.7(3) . . ?
B8 B3 H3A 121.9 . . ?
B8 B3 B4 108.7(4) . . ?
B9 B3 H3A 122.1 . . ?
B9 B3 B4 59.9(3) . . ?
B2 B3 B9 108.2(4) . . ?
B2 B3 H3A 121.7 . . ?
B2 B3 B4 107.8(4) . . ?
B4 B3 H3A 121.4 . . ?
C1 B4 B9 104.7(4) . . ?
C1 B4 B10 104.6(4) . . ?
C1 B4 B3 58.5(3) . . ?
C1 B4 H4A 125.0 . . ?
C1 B4 B5 58.6(3) . . ?
B9 B4 B3 60.0(3) . . ?
B9 B4 H4A 122.0 . . ?
B10 B4 B9 60.4(3) . . ?
B10 B4 B3 108.2(4) . . ?
B10 B4 H4A 122.2 . . ?
B10 B4 B5 60.2(3) . . ?
B3 B4 H4A 121.5 . . ?
B5 B4 B9 108.7(4) . . ?
B5 B4 B3 108.0(4) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B10 104.3(4) . . ?
C1 B5 B6 104.5(4) . . ?
C1 B5 B4 58.8(3) . . ?
C1 B5 H5A 125.0 . . ?
C1 B5 B1 58.6(3) . . ?
B10 B5 B6 60.4(3) . . ?
B10 B5 B4 59.5(3) . . ?
B10 B5 H5A 122.5 . . ?
B10 B5 B1 108.1(4) . . ?
B6 B5 H5A 122.3 . . ?
B4 B5 B6 108.1(4) . . ?
B4 B5 H5A 121.5 . . ?
B4 B5 B1 108.2(4) . . ?
B1 B5 B6 59.9(3) . . ?
B1 B5 H5A 121.4 . . ?
C1 B1 B7 104.5(4) . . ?
C1 B1 B6 104.7(4) . . ?
C1 B1 B2 58.6(3) . . ?
C1 B1 B5 58.6(3) . . ?
C1 B1 H1A 125.0 . . ?
B7 B1 H1A 122.2 . . ?
B6 B1 B7 60.6(3) . . ?
B6 B1 B2 107.9(4) . . ?
B6 B1 H1A 122.1 . . ?
B2 B1 B7 59.4(3) . . ?
B2 B1 H1A 121.8 . . ?
B5 B1 B7 108.6(3) . . ?
B5 B1 B6 60.2(3) . . ?
B5 B1 B2 107.9(4) . . ?
B5 B1 H1A 121.2 . . ?
C3 Cu1 C2 35.39(16) . . ?
C3 Cu1 N1 151.07(18) . . ?
C3 Cu1 N2 108.18(18) . . ?
N1 Cu1 C2 115.71(16) . . ?
N1 Cu1 N2 100.73(14) . . ?
N2 Cu1 C2 143.38(16) . . ?
C4 N1 Cu1 121.4(3) . . ?
C8 N1 C4 115.5(4) . . ?
C8 N1 Cu1 122.8(3) . . ?
C10 N2 Cu1 120.8(3) . . ?
C14 N2 C10 115.5(4) . . ?
C14 N2 Cu1 123.4(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
C1 B2 B3 B8 134.8(4) . . . . ?
C1 B2 B3 B9 96.5(4) . . . . ?
C1 B2 B3 B4 33.2(3) . . . . ?
C1 B2 B1 B7 -134.4(4) . . . . ?
C1 B2 B1 B6 -96.6(4) . . . . ?
C1 B2 B1 B5 -33.0(3) . . . . ?
C1 B3 B4 B9 134.3(4) . . . . ?
C1 B3 B4 B10 96.4(4) . . . . ?
C1 B3 B4 B5 32.7(3) . . . . ?
C1 B4 B5 B10 133.7(4) . . . . ?
C1 B4 B5 B6 96.4(4) . . . . ?
C1 B4 B5 B1 32.9(3) . . . . ?
C1 B5 B1 B7 96.0(4) . . . . ?
C1 B5 B1 B6 133.8(4) . . . . ?
C1 B5 B1 B2 33.0(3) . . . . ?
B11 C2 C3 Cu1 -165.2(13) . . . . ?
B11 B7 B8 B9 -36.7(3) . . . . ?
B11 B7 B8 B2 -137.4(4) . . . . ?
B11 B7 B8 B3 -99.8(4) . . . . ?
B11 B7 B6 B10 37.2(3) . . . . ?
B11 B7 B6 B5 100.1(4) . . . . ?
B11 B7 B6 B1 137.5(4) . . . . ?
B11 B7 B2 C1 -61.2(4) . . . . ?
B11 B7 B2 B8 37.8(3) . . . . ?
B11 B7 B2 B3 0.3(5) . . . . ?
B11 B7 B2 B1 -100.4(4) . . . . ?
B11 B7 B1 C1 61.2(4) . . . . ?
B11 B7 B1 B6 -37.8(3) . . . . ?
B11 B7 B1 B2 100.2(4) . . . . ?
B11 B7 B1 B5 -0.1(5) . . . . ?
B11 B8 B9 B10 -38.1(3) . . . . ?
B11 B8 B9 B3 -138.0(4) . . . . ?
B11 B8 B9 B4 -100.7(4) . . . . ?
B11 B8 B2 C1 61.4(5) . . . . ?
B11 B8 B2 B7 -38.0(3) . . . . ?
B11 B8 B2 B3 100.2(4) . . . . ?
B11 B8 B2 B1 -0.1(5) . . . . ?
B11 B8 B3 C1 -61.8(4) . . . . ?
B11 B8 B3 B9 37.0(3) . . . . ?
B11 B8 B3 B2 -100.6(4) . . . . ?
B11 B8 B3 B4 -0.5(5) . . . . ?
B11 B9 B10 B6 -37.1(3) . . . . ?
B11 B9 B10 B4 -138.1(4) . . . . ?
B11 B9 B10 B5 -100.8(4) . . . . ?
B11 B9 B3 C1 61.5(5) . . . . ?
B11 B9 B3 B8 -37.5(4) . . . . ?
B11 B9 B3 B2 0.3(5) . . . . ?
B11 B9 B3 B4 100.7(4) . . . . ?
B11 B9 B4 C1 -61.2(4) . . . . ?
B11 B9 B4 B10 37.5(3) . . . . ?
B11 B9 B4 B3 -100.4(4) . . . . ?
B11 B9 B4 B5 0.1(5) . . . . ?
B11 B10 B6 B7 -37.3(3) . . . . ?
B11 B10 B6 B5 -138.0(4) . . . . ?
B11 B10 B6 B1 -100.6(4) . . . . ?
B11 B10 B4 C1 61.6(5) . . . . ?
B11 B10 B4 B9 -37.3(3) . . . . ?
B11 B10 B4 B3 0.4(5) . . . . ?
B11 B10 B4 B5 101.2(4) . . . . ?
B11 B10 B5 C1 -61.0(4) . . . . ?
B11 B10 B5 B6 37.8(3) . . . . ?
B11 B10 B5 B4 -100.7(4) . . . . ?
B11 B10 B5 B1 0.2(5) . . . . ?
B11 B6 B5 C1 61.1(4) . . . . ?
B11 B6 B5 B10 -37.3(3) . . . . ?
B11 B6 B5 B4 -0.3(5) . . . . ?
B11 B6 B5 B1 100.7(4) . . . . ?
B11 B6 B1 C1 -60.7(4) . . . . ?
B11 B6 B1 B7 37.8(3) . . . . ?
B11 B6 B1 B2 0.5(5) . . . . ?
B11 B6 B1 B5 -100.3(4) . . . . ?
C2 B11 B7 B8 -118.3(5) . . . . ?
C2 B11 B7 B6 103.5(5) . . . . ?
C2 B11 B7 B2 -155.9(4) . . . . ?
C2 B11 B7 B1 140.9(4) . . . . ?
C2 B11 B8 B7 110.4(5) . . . . ?
C2 B11 B8 B9 -111.0(5) . . . . ?
C2 B11 B8 B2 148.2(4) . . . . ?
C2 B11 B8 B3 -148.3(4) . . . . ?
C2 B11 B9 B8 118.6(5) . . . . ?
C2 B11 B9 B10 -103.9(4) . . . . ?
C2 B11 B9 B3 155.7(4) . . . . ?
C2 B11 B9 B4 -141.0(4) . . . . ?
C2 B11 B10 B9 114.8(4) . . . . ?
C2 B11 B10 B6 -106.3(4) . . . . ?
C2 B11 B10 B4 152.4(4) . . . . ?
C2 B11 B10 B5 -143.9(4) . . . . ?
C2 B11 B6 B7 -114.8(4) . . . . ?
C2 B11 B6 B10 107.0(4) . . . . ?
C2 B11 B6 B5 144.2(4) . . . . ?
C2 B11 B6 B1 -152.7(4) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C4 C5 C6 C9 -177.4(5) . . . . ?
C5 C4 N1 C8 0.2(7) . . . . ?
C5 C4 N1 Cu1 174.6(4) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C6 C7 C8 N1 0.4(7) . . . . ?
C7 C8 N1 C4 0.2(6) . . . . ?
C7 C8 N1 Cu1 -174.1(3) . . . . ?
C9 C6 C7 C8 177.8(4) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C10 C11 C12 C15 177.1(5) . . . . ?
C11 C10 N2 C14 0.8(7) . . . . ?
C11 C10 N2 Cu1 -173.2(4) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 N2 0.0(7) . . . . ?
C13 C14 N2 C10 -1.0(7) . . . . ?
C13 C14 N2 Cu1 172.8(3) . . . . ?
C15 C12 C13 C14 -177.3(5) . . . . ?
B7 B11 C2 C3 -100.9(13) . . . . ?
B7 B11 C2 Cu1 97.6(5) . . . . ?
B7 B11 B8 B9 138.5(4) . . . . ?
B7 B11 B8 B2 37.7(3) . . . . ?
B7 B11 B8 B3 101.3(4) . . . . ?
B7 B11 B9 B8 -37.2(3) . . . . ?
B7 B11 B9 B10 100.3(4) . . . . ?
B7 B11 B9 B3 -0.1(5) . . . . ?
B7 B11 B9 B4 63.3(4) . . . . ?
B7 B11 B10 B9 -101.5(4) . . . . ?
B7 B11 B10 B6 37.3(3) . . . . ?
B7 B11 B10 B4 -64.0(4) . . . . ?
B7 B11 B10 B5 -0.3(5) . . . . ?
B7 B11 B6 B10 -138.2(4) . . . . ?
B7 B11 B6 B5 -101.0(4) . . . . ?
B7 B11 B6 B1 -37.9(3) . . . . ?
B7 B8 B9 B11 37.1(3) . . . . ?
B7 B8 B9 B10 -1.0(5) . . . . ?
B7 B8 B9 B3 -100.9(4) . . . . ?
B7 B8 B9 B4 -63.6(4) . . . . ?
B7 B8 B2 C1 99.3(4) . . . . ?
B7 B8 B2 B3 138.2(4) . . . . ?
B7 B8 B2 B1 37.9(4) . . . . ?
B7 B8 B3 C1 1.6(5) . . . . ?
B7 B8 B3 B9 100.4(4) . . . . ?
B7 B8 B3 B2 -37.2(3) . . . . ?
B7 B8 B3 B4 62.9(5) . . . . ?
B7 B6 B5 C1 -2.1(5) . . . . ?
B7 B6 B5 B10 -100.5(4) . . . . ?
B7 B6 B5 B4 -63.5(4) . . . . ?
B7 B6 B5 B1 37.4(3) . . . . ?
B7 B6 B1 C1 -98.5(4) . . . . ?
B7 B6 B1 B2 -37.3(4) . . . . ?
B7 B6 B1 B5 -138.1(4) . . . . ?
B7 B2 B3 C1 -96.8(4) . . . . ?
B7 B2 B3 B8 38.0(4) . . . . ?
B7 B2 B3 B9 -0.4(5) . . . . ?
B7 B2 B3 B4 -63.7(5) . . . . ?
B7 B2 B1 C1 134.4(4) . . . . ?
B7 B2 B1 B6 37.8(4) . . . . ?
B7 B2 B1 B5 101.4(4) . . . . ?
B8 B11 C2 C3 -176.5(12) . . . . ?
B8 B11 C2 Cu1 22.0(7) . . . . ?
B8 B11 B7 B6 -138.2(4) . . . . ?
B8 B11 B7 B2 -37.6(3) . . . . ?
B8 B11 B7 B1 -100.7(4) . . . . ?
B8 B11 B9 B10 137.5(4) . . . . ?
B8 B11 B9 B3 37.1(3) . . . . ?
B8 B11 B9 B4 100.5(4) . . . . ?
B8 B11 B10 B9 -38.2(3) . . . . ?
B8 B11 B10 B6 100.7(4) . . . . ?
B8 B11 B10 B4 -0.7(5) . . . . ?
B8 B11 B10 B5 63.1(4) . . . . ?
B8 B11 B6 B7 37.3(3) . . . . ?
B8 B11 B6 B10 -100.9(4) . . . . ?
B8 B11 B6 B5 -63.7(4) . . . . ?
B8 B11 B6 B1 -0.6(5) . . . . ?
B8 B7 B6 B11 -37.4(3) . . . . ?
B8 B7 B6 B10 -0.2(4) . . . . ?
B8 B7 B6 B5 62.8(4) . . . . ?
B8 B7 B6 B1 100.2(4) . . . . ?
B8 B7 B2 C1 -99.1(4) . . . . ?
B8 B7 B2 B3 -37.5(4) . . . . ?
B8 B7 B2 B1 -138.2(4) . . . . ?
B8 B7 B1 C1 -2.0(4) . . . . ?
B8 B7 B1 B6 -100.9(4) . . . . ?
B8 B7 B1 B2 37.0(3) . . . . ?
B8 B7 B1 B5 -63.3(4) . . . . ?
B8 B9 B10 B11 38.1(3) . . . . ?
B8 B9 B10 B6 0.9(5) . . . . ?
B8 B9 B10 B4 -100.1(4) . . . . ?
B8 B9 B10 B5 -62.7(5) . . . . ?
B8 B9 B3 C1 99.0(4) . . . . ?
B8 B9 B3 B2 37.8(4) . . . . ?
B8 B9 B3 B4 138.2(4) . . . . ?
B8 B9 B4 C1 2.3(5) . . . . ?
B8 B9 B4 B10 101.0(4) . . . . ?
B8 B9 B4 B3 -36.9(4) . . . . ?
B8 B9 B4 B5 63.6(5) . . . . ?
B8 B2 B3 C1 -134.8(4) . . . . ?
B8 B2 B3 B9 -38.3(4) . . . . ?
B8 B2 B3 B4 -101.7(4) . . . . ?
B8 B2 B1 C1 96.3(4) . . . . ?
B8 B2 B1 B7 -38.1(4) . . . . ?
B8 B2 B1 B6 -0.3(5) . . . . ?
B8 B2 B1 B5 63.3(5) . . . . ?
B8 B3 B4 C1 -96.3(4) . . . . ?
B8 B3 B4 B9 37.9(4) . . . . ?
B8 B3 B4 B10 0.1(5) . . . . ?
B8 B3 B4 B5 -63.7(5) . . . . ?
B9 B11 C2 C3 106.9(13) . . . . ?
B9 B11 C2 Cu1 -54.6(6) . . . . ?
B9 B11 B7 B8 37.5(3) . . . . ?
B9 B11 B7 B6 -100.7(4) . . . . ?
B9 B11 B7 B2 -0.1(5) . . . . ?
B9 B11 B7 B1 -63.3(4) . . . . ?
B9 B11 B8 B7 -138.5(4) . . . . ?
B9 B11 B8 B2 -100.8(4) . . . . ?
B9 B11 B8 B3 -37.3(4) . . . . ?
B9 B11 B10 B6 138.9(4) . . . . ?
B9 B11 B10 B4 37.5(3) . . . . ?
B9 B11 B10 B5 101.3(4) . . . . ?
B9 B11 B6 B7 101.4(4) . . . . ?
B9 B11 B6 B10 -36.8(3) . . . . ?
B9 B11 B6 B5 0.4(4) . . . . ?
B9 B11 B6 B1 63.5(4) . . . . ?
B9 B8 B2 C1 -1.1(5) . . . . ?
B9 B8 B2 B7 -100.4(4) . . . . ?
B9 B8 B2 B3 37.8(4) . . . . ?
B9 B8 B2 B1 -62.5(5) . . . . ?
B9 B8 B3 C1 -98.8(4) . . . . ?
B9 B8 B3 B2 -137.6(4) . . . . ?
B9 B8 B3 B4 -37.5(4) . . . . ?
B9 B10 B6 B11 36.8(3) . . . . ?
B9 B10 B6 B7 -0.5(5) . . . . ?
B9 B10 B6 B5 -101.2(4) . . . . ?
B9 B10 B6 B1 -63.8(4) . . . . ?
B9 B10 B4 C1 98.9(4) . . . . ?
B9 B10 B4 B3 37.7(4) . . . . ?
B9 B10 B4 B5 138.5(4) . . . . ?
B9 B10 B5 C1 2.3(5) . . . . ?
B9 B10 B5 B6 101.1(4) . . . . ?
B9 B10 B5 B4 -37.4(4) . . . . ?
B9 B10 B5 B1 63.5(5) . . . . ?
B9 B3 B4 C1 -134.3(4) . . . . ?
B9 B3 B4 B10 -37.9(4) . . . . ?
B9 B3 B4 B5 -101.6(4) . . . . ?
B9 B4 B5 C1 -96.2(4) . . . . ?
B9 B4 B5 B10 37.4(3) . . . . ?
B9 B4 B5 B6 0.1(5) . . . . ?
B9 B4 B5 B1 -63.3(5) . . . . ?
B10 B11 C2 C3 36.7(15) . . . . ?
B10 B11 C2 Cu1 -124.8(4) . . . . ?
B10 B11 B7 B8 101.0(4) . . . . ?
B10 B11 B7 B6 -37.2(3) . . . . ?
B10 B11 B7 B2 63.4(4) . . . . ?
B10 B11 B7 B1 0.2(5) . . . . ?
B10 B11 B8 B7 -100.6(4) . . . . ?
B10 B11 B8 B9 38.0(3) . . . . ?
B10 B11 B8 B2 -62.8(4) . . . . ?
B10 B11 B8 B3 0.7(5) . . . . ?
B10 B11 B9 B8 -137.5(4) . . . . ?
B10 B11 B9 B3 -100.4(4) . . . . ?
B10 B11 B9 B4 -37.0(3) . . . . ?
B10 B11 B6 B7 138.2(4) . . . . ?
B10 B11 B6 B5 37.2(3) . . . . ?
B10 B11 B6 B1 100.3(4) . . . . ?
B10 B9 B3 C1 -2.0(5) . . . . ?
B10 B9 B3 B8 -101.0(4) . . . . ?
B10 B9 B3 B2 -63.2(5) . . . . ?
B10 B9 B3 B4 37.2(4) . . . . ?
B10 B9 B4 C1 -98.7(4) . . . . ?
B10 B9 B4 B3 -137.9(4) . . . . ?
B10 B9 B4 B5 -37.4(3) . . . . ?
B10 B6 B5 C1 98.4(4) . . . . ?
B10 B6 B5 B4 36.9(3) . . . . ?
B10 B6 B5 B1 137.9(4) . . . . ?
B10 B6 B1 C1 2.3(5) . . . . ?
B10 B6 B1 B7 100.8(4) . . . . ?
B10 B6 B1 B2 63.5(5) . . . . ?
B10 B6 B1 B5 -37.3(4) . . . . ?
B10 B4 B5 C1 -133.7(4) . . . . ?
B10 B4 B5 B6 -37.3(3) . . . . ?
B10 B4 B5 B1 -100.7(4) . . . . ?
B10 B5 B1 C1 -96.0(4) . . . . ?
B10 B5 B1 B7 0.0(5) . . . . ?
B10 B5 B1 B6 37.8(4) . . . . ?
B10 B5 B1 B2 -63.0(5) . . . . ?
B6 B11 C2 C3 -30.9(15) . . . . ?
B6 B11 C2 Cu1 167.6(3) . . . . ?
B6 B11 B7 B8 138.2(4) . . . . ?
B6 B11 B7 B2 100.6(4) . . . . ?
B6 B11 B7 B1 37.5(3) . . . . ?
B6 B11 B8 B7 -37.4(3) . . . . ?
B6 B11 B8 B9 101.2(4) . . . . ?
B6 B11 B8 B2 0.4(5) . . . . ?
B6 B11 B8 B3 63.9(4) . . . . ?
B6 B11 B9 B8 -100.8(3) . . . . ?
B6 B11 B9 B10 36.7(3) . . . . ?
B6 B11 B9 B3 -63.7(4) . . . . ?
B6 B11 B9 B4 -0.3(4) . . . . ?
B6 B11 B10 B9 -138.9(4) . . . . ?
B6 B11 B10 B4 -101.3(4) . . . . ?
B6 B11 B10 B5 -37.6(3) . . . . ?
B6 B7 B8 B11 37.4(3) . . . . ?
B6 B7 B8 B9 0.7(4) . . . . ?
B6 B7 B8 B2 -99.9(4) . . . . ?
B6 B7 B8 B3 -62.4(4) . . . . ?
B6 B7 B2 C1 2.0(5) . . . . ?
B6 B7 B2 B8 101.1(4) . . . . ?
B6 B7 B2 B3 63.5(5) . . . . ?
B6 B7 B2 B1 -37.1(3) . . . . ?
B6 B7 B1 C1 99.0(4) . . . . ?
B6 B7 B1 B2 138.0(4) . . . . ?
B6 B7 B1 B5 37.7(4) . . . . ?
B6 B10 B4 C1 -2.4(5) . . . . ?
B6 B10 B4 B9 -101.3(4) . . . . ?
B6 B10 B4 B3 -63.6(5) . . . . ?
B6 B10 B4 B5 37.2(4) . . . . ?
B6 B10 B5 C1 -98.8(4) . . . . ?
B6 B10 B5 B4 -138.5(4) . . . . ?
B6 B10 B5 B1 -37.6(4) . . . . ?
B6 B5 B1 C1 -133.8(4) . . . . ?
B6 B5 B1 B7 -37.9(4) . . . . ?
B6 B5 B1 B2 -100.8(4) . . . . ?
B2 C1 B3 B8 -39.3(3) . . . . ?
B2 C1 B3 B9 -102.5(4) . . . . ?
B2 C1 B3 B4 -142.4(4) . . . . ?
B2 C1 B4 B9 -3.2(5) . . . . ?
B2 C1 B4 B10 -65.9(5) . . . . ?
B2 C1 B4 B3 36.7(4) . . . . ?
B2 C1 B4 B5 -106.3(4) . . . . ?
B2 C1 B5 B10 66.2(5) . . . . ?
B2 C1 B5 B6 3.6(5) . . . . ?
B2 C1 B5 B4 106.2(4) . . . . ?
B2 C1 B5 B1 -36.5(4) . . . . ?
B2 C1 B1 B7 39.4(3) . . . . ?
B2 C1 B1 B6 102.3(4) . . . . ?
B2 C1 B1 B5 142.6(4) . . . . ?
B2 B7 B8 B11 137.4(4) . . . . ?
B2 B7 B8 B9 100.7(4) . . . . ?
B2 B7 B8 B3 37.5(3) . . . . ?
B2 B7 B6 B11 -100.1(4) . . . . ?
B2 B7 B6 B10 -62.9(4) . . . . ?
B2 B7 B6 B5 0.1(5) . . . . ?
B2 B7 B6 B1 37.4(4) . . . . ?
B2 B7 B1 C1 -39.0(3) . . . . ?
B2 B7 B1 B6 -138.0(4) . . . . ?
B2 B7 B1 B5 -100.3(4) . . . . ?
B2 B8 B9 B11 100.0(4) . . . . ?
B2 B8 B9 B10 61.9(5) . . . . ?
B2 B8 B9 B3 -38.0(4) . . . . ?
B2 B8 B9 B4 -0.7(5) . . . . ?
B2 B8 B3 C1 38.8(3) . . . . ?
B2 B8 B3 B9 137.6(4) . . . . ?
B2 B8 B3 B4 100.1(4) . . . . ?
B2 B3 B4 C1 -33.2(3) . . . . ?
B2 B3 B4 B9 101.1(4) . . . . ?
B2 B3 B4 B10 63.2(5) . . . . ?
B2 B3 B4 B5 -0.5(5) . . . . ?
B3 C1 B2 B7 102.9(4) . . . . ?
B3 C1 B2 B8 39.5(3) . . . . ?
B3 C1 B2 B1 143.0(4) . . . . ?
B3 C1 B4 B9 -39.9(4) . . . . ?
B3 C1 B4 B10 -102.6(4) . . . . ?
B3 C1 B4 B5 -143.0(4) . . . . ?
B3 C1 B5 B10 -3.9(5) . . . . ?
B3 C1 B5 B6 -66.4(5) . . . . ?
B3 C1 B5 B4 36.2(4) . . . . ?
B3 C1 B5 B1 -106.6(4) . . . . ?
B3 C1 B1 B7 3.2(5) . . . . ?
B3 C1 B1 B6 66.1(5) . . . . ?
B3 C1 B1 B2 -36.2(4) . . . . ?
B3 C1 B1 B5 106.4(4) . . . . ?
B3 B8 B9 B11 138.0(4) . . . . ?
B3 B8 B9 B10 99.9(4) . . . . ?
B3 B8 B9 B4 37.3(4) . . . . ?
B3 B8 B2 C1 -38.9(3) . . . . ?
B3 B8 B2 B7 -138.2(4) . . . . ?
B3 B8 B2 B1 -100.3(4) . . . . ?
B3 B9 B10 B11 100.6(4) . . . . ?
B3 B9 B10 B6 63.5(5) . . . . ?
B3 B9 B10 B4 -37.5(4) . . . . ?
B3 B9 B10 B5 -0.2(5) . . . . ?
B3 B9 B4 C1 39.2(4) . . . . ?
B3 B9 B4 B10 137.9(4) . . . . ?
B3 B9 B4 B5 100.5(4) . . . . ?
B3 B2 B1 C1 32.7(3) . . . . ?
B3 B2 B1 B7 -101.7(4) . . . . ?
B3 B2 B1 B6 -63.9(5) . . . . ?
B3 B2 B1 B5 -0.3(5) . . . . ?
B3 B4 B5 C1 -32.6(3) . . . . ?
B3 B4 B5 B10 101.0(4) . . . . ?
B3 B4 B5 B6 63.7(5) . . . . ?
B3 B4 B5 B1 0.3(5) . . . . ?
B4 C1 B2 B7 66.2(5) . . . . ?
B4 C1 B2 B8 2.7(5) . . . . ?
B4 C1 B2 B3 -36.7(4) . . . . ?
B4 C1 B2 B1 106.3(4) . . . . ?
B4 C1 B3 B8 103.1(4) . . . . ?
B4 C1 B3 B9 39.8(4) . . . . ?
B4 C1 B3 B2 142.4(4) . . . . ?
B4 C1 B5 B10 -40.0(4) . . . . ?
B4 C1 B5 B6 -102.6(4) . . . . ?
B4 C1 B5 B1 -142.8(4) . . . . ?
B4 C1 B1 B7 -66.9(5) . . . . ?
B4 C1 B1 B6 -4.1(5) . . . . ?
B4 C1 B1 B2 -106.4(4) . . . . ?
B4 C1 B1 B5 36.2(4) . . . . ?
B4 B9 B10 B11 138.1(4) . . . . ?
B4 B9 B10 B6 101.0(4) . . . . ?
B4 B9 B10 B5 37.3(4) . . . . ?
B4 B9 B3 C1 -39.2(4) . . . . ?
B4 B9 B3 B8 -138.2(4) . . . . ?
B4 B9 B3 B2 -100.4(4) . . . . ?
B4 B10 B6 B11 100.7(4) . . . . ?
B4 B10 B6 B7 63.4(4) . . . . ?
B4 B10 B6 B5 -37.3(4) . . . . ?
B4 B10 B6 B1 0.1(5) . . . . ?
B4 B10 B5 C1 39.7(4) . . . . ?
B4 B10 B5 B6 138.5(4) . . . . ?
B4 B10 B5 B1 100.9(4) . . . . ?
B4 B5 B1 C1 -33.0(3) . . . . ?
B4 B5 B1 B7 62.9(5) . . . . ?
B4 B5 B1 B6 100.8(4) . . . . ?
B4 B5 B1 B2 0.0(5) . . . . ?
B5 C1 B2 B7 -3.6(5) . . . . ?
B5 C1 B2 B8 -67.0(5) . . . . ?
B5 C1 B2 B3 -106.5(4) . . . . ?
B5 C1 B2 B1 36.5(4) . . . . ?
B5 C1 B3 B8 67.0(5) . . . . ?
B5 C1 B3 B9 3.8(5) . . . . ?
B5 C1 B3 B2 106.3(4) . . . . ?
B5 C1 B3 B4 -36.1(4) . . . . ?
B5 C1 B4 B9 103.2(4) . . . . ?
B5 C1 B4 B10 40.5(4) . . . . ?
B5 C1 B4 B3 143.0(4) . . . . ?
B5 C1 B1 B7 -103.2(4) . . . . ?
B5 C1 B1 B6 -40.3(3) . . . . ?
B5 C1 B1 B2 -142.6(4) . . . . ?
B5 B10 B6 B11 138.0(4) . . . . ?
B5 B10 B6 B7 100.8(4) . . . . ?
B5 B10 B6 B1 37.4(3) . . . . ?
B5 B10 B4 C1 -39.7(3) . . . . ?
B5 B10 B4 B9 -138.5(4) . . . . ?
B5 B10 B4 B3 -100.8(4) . . . . ?
B5 B6 B1 C1 39.6(3) . . . . ?
B5 B6 B1 B7 138.1(4) . . . . ?
B5 B6 B1 B2 100.8(4) . . . . ?
B1 C1 B2 B7 -40.1(3) . . . . ?
B1 C1 B2 B8 -103.5(4) . . . . ?
B1 C1 B2 B3 -143.0(4) . . . . ?
B1 C1 B3 B8 -3.1(5) . . . . ?
B1 C1 B3 B9 -66.3(5) . . . . ?
B1 C1 B3 B2 36.2(4) . . . . ?
B1 C1 B3 B4 -106.2(4) . . . . ?
B1 C1 B4 B9 66.9(5) . . . . ?
B1 C1 B4 B10 4.2(5) . . . . ?
B1 C1 B4 B3 106.7(4) . . . . ?
B1 C1 B4 B5 -36.3(4) . . . . ?
B1 C1 B5 B10 102.7(4) . . . . ?
B1 C1 B5 B6 40.2(3) . . . . ?
B1 C1 B5 B4 142.8(4) . . . . ?
B1 B7 B8 B11 100.1(4) . . . . ?
B1 B7 B8 B9 63.4(4) . . . . ?
B1 B7 B8 B2 -37.3(3) . . . . ?
B1 B7 B8 B3 0.3(5) . . . . ?
B1 B7 B6 B11 -137.5(4) . . . . ?
B1 B7 B6 B10 -100.3(4) . . . . ?
B1 B7 B6 B5 -37.4(4) . . . . ?
B1 B7 B2 C1 39.1(3) . . . . ?
B1 B7 B2 B8 138.2(4) . . . . ?
B1 B7 B2 B3 100.7(4) . . . . ?
B1 B6 B5 C1 -39.5(3) . . . . ?
B1 B6 B5 B10 -137.9(4) . . . . ?
B1 B6 B5 B4 -101.0(4) . . . . ?
B1 B2 B3 C1 -32.7(3) . . . . ?
B1 B2 B3 B8 102.2(4) . . . . ?
B1 B2 B3 B9 63.8(5) . . . . ?
B1 B2 B3 B4 0.5(5) . . . . ?
N1 C4 C5 C6 -1.2(8) . . . . ?
N2 C10 C11 C12 0.4(8) . . . . ?

_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_180607_zk_pd
_database_code_depnum_ccdc_archive 'CCDC 1910723'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H74 B22 Cu2 N2 P2 Pd, 2(C3 H6 O)'
_chemical_formula_sum            'C32 H86 B22 Cu2 N2 O2 P2 Pd'
_chemical_formula_weight         1064.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o B PR CU'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7282(9)
_cell_length_b                   10.9616(6)
_cell_length_c                   17.0109(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.622(6)
_cell_angle_gamma                90
_cell_volume                     2906.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2028
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3402
_cell_measurement_theta_min      3.0150
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.188
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -77.0000  120.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0423909000
_diffrn_orient_matrix_UB_12      -0.0221179000
_diffrn_orient_matrix_UB_13      -0.0002075000
_diffrn_orient_matrix_UB_21      -0.0061211000
_diffrn_orient_matrix_UB_22      0.0014282000
_diffrn_orient_matrix_UB_23      -0.0420609000
_diffrn_orient_matrix_UB_31      0.0153083000
_diffrn_orient_matrix_UB_32      -0.0608113000
_diffrn_orient_matrix_UB_33      -0.0008438000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3566
_reflns_number_total             5307
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.609
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.030
_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)+(0.0524P)²+0.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1381
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-H1A
 0.96 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C8(H8A,H8B), C6(H6A,H6B), C12(H12A,H12B)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
3.d Boron cage BH refined with riding coordinates:
 B8(H8), B9(H9), B4(H4), B3(H3), B7(H7), B10(H10), B2(H2), B11(H11), B6(H6),
 B5(H5)
3.e Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1A)
;
_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
Pd1 Pd 0.0000 0.5000 0.5000 0.03825(17) Uani 1 2 d S T P . .
Cu1 Cu 0.21680(4) 0.47250(6) 0.57157(4) 0.0573(2) Uani 1 1 d . . . . .
P1 P 0.04059(8) 0.65926(11) 0.42287(9) 0.0517(4) Uani 1 1 d . . . . .
C3 C 0.1114(3) 0.4112(4) 0.5002(3) 0.0407(11) Uani 1 1 d . . . . .
C2 C 0.1700(3) 0.3413(4) 0.4935(3) 0.0451(11) Uani 1 1 d . . . . .
N1 N 0.2999(3) 0.5568(4) 0.6474(3) 0.0698(13) Uani 1 1 d . . . . .
H1 H 0.3504 0.5036 0.6545 0.084 Uiso 1 1 calc R . . . .
B12 B 0.2403(3) 0.2440(5) 0.4811(3) 0.0432(13) Uani 1 1 d . . . . .
C1 C 0.3831(3) 0.0455(5) 0.4561(3) 0.0702(17) Uani 1 1 d D . . . .
H1A H 0.4252(9) -0.0134(13) 0.4483(4) 0.084 Uiso 1 1 calc DGR . . . .
C4 C 0.1482(3) 0.6556(5) 0.3978(4) 0.0717(16) Uani 1 1 d . . . . .
H4A H 0.1875 0.6679 0.4462 0.086 Uiso 1 1 calc R . . . .
H4B H 0.1588 0.5744 0.3785 0.086 Uiso 1 1 calc R . . . .
B8 B 0.2789(4) 0.2274(5) 0.3878(4) 0.0551(15) Uani 1 1 d . . . . .
H8 H 0.2555 0.2832 0.3357 0.066 Uiso 1 1 calc R . . . .
C10 C 0.3311(4) 0.6747(6) 0.6196(5) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.3715 0.7105 0.6612 0.114 Uiso 1 1 calc R . . . .
H10B H 0.2832 0.7305 0.6081 0.114 Uiso 1 1 calc R . . . .
B9 B 0.3463(3) 0.2880(5) 0.4709(4) 0.0547(15) Uani 1 1 d . . . . .
H9 H 0.3666 0.3842 0.4730 0.066 Uiso 1 1 calc R . . . .
B4 B 0.4142(4) 0.1707(6) 0.5113(4) 0.0670(19) Uani 1 1 d . . . . .
H4 H 0.4800 0.1893 0.5395 0.080 Uiso 1 1 calc R . . . .
B3 B 0.3867(4) 0.1813(6) 0.4083(4) 0.0667(18) Uani 1 1 d . . . . .
H3 H 0.4344 0.2063 0.3694 0.080 Uiso 1 1 calc R . . . .
C8 C -0.0266(4) 0.6667(7) 0.3263(4) 0.102(2) Uani 1 1 d . . . . .
H8A H -0.0861 0.6783 0.3337 0.122 Uiso 1 1 calc R . . . .
H8B H -0.0091 0.7351 0.2960 0.122 Uiso 1 1 calc R . . . .
B7 B 0.2150(3) 0.1101(5) 0.4252(4) 0.0550(15) Uani 1 1 d . . . . .
H7 H 0.1494 0.0901 0.3972 0.066 Uiso 1 1 calc R . . . .
B10 B 0.3240(4) 0.2089(5) 0.5570(4) 0.0580(16) Uani 1 1 d . . . . .
H10 H 0.3296 0.2534 0.6155 0.070 Uiso 1 1 calc R . . . .
B2 B 0.3054(4) 0.0712(6) 0.3797(4) 0.0689(19) Uani 1 1 d . . . . .
H2 H 0.2996 0.0248 0.3219 0.083 Uiso 1 1 calc R . . . .
C11 C 0.3739(4) 0.6578(6) 0.5464(5) 0.100(2) Uani 1 1 d . . . . .
H11A H 0.3325 0.6298 0.5036 0.150 Uiso 1 1 calc GR . . . .
H11B H 0.4190 0.5987 0.5567 0.150 Uiso 1 1 calc GR . . . .
H11C H 0.3975 0.7342 0.5321 0.150 Uiso 1 1 calc GR . . . .
B11 B 0.2435(4) 0.1002(5) 0.5290(4) 0.0593(16) Uani 1 1 d . . . . .
H11 H 0.1966 0.0741 0.5686 0.071 Uiso 1 1 calc R . . . .
C6 C 0.0247(5) 0.8093(5) 0.4637(5) 0.103(3) Uani 1 1 d . . . . .
H6A H 0.0481 0.8707 0.4316 0.123 Uiso 1 1 calc R . . . .
H6B H -0.0362 0.8247 0.4619 0.123 Uiso 1 1 calc R . . . .
B6 B 0.2855(4) -0.0059(5) 0.4664(5) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.2670 -0.1028 0.4654 0.087 Uiso 1 1 calc R . . . .
C12 C 0.2714(5) 0.5652(7) 0.7271(4) 0.107(2) Uani 1 1 d . . . . .
H12A H 0.2175 0.6092 0.7230 0.129 Uiso 1 1 calc R . . . .
H12B H 0.3136 0.6108 0.7622 0.129 Uiso 1 1 calc R . . . .
C5 C 0.1707(4) 0.7479(7) 0.3363(4) 0.104(2) Uani 1 1 d . . . . .
H5A H 0.1452 0.7229 0.2844 0.156 Uiso 1 1 calc GR . . . .
H5B H 0.2319 0.7518 0.3377 0.156 Uiso 1 1 calc GR . . . .
H5C H 0.1493 0.8269 0.3481 0.156 Uiso 1 1 calc GR . . . .
B5 B 0.3525(4) 0.0555(6) 0.5459(4) 0.0707(19) Uani 1 1 d . . . . .
H5 H 0.3784 -0.0014 0.5967 0.085 Uiso 1 1 calc R . . . .
C9 C -0.0163(6) 0.5440(9) 0.2804(5) 0.144(4) Uani 1 1 d . . . . .
H9A H -0.0478 0.5493 0.2282 0.217 Uiso 1 1 calc GR . . . .
H9B H -0.0380 0.4776 0.3086 0.217 Uiso 1 1 calc GR . . . .
H9C H 0.0433 0.5304 0.2764 0.217 Uiso 1 1 calc GR . . . .
C13 C 0.2601(5) 0.4412(8) 0.7620(5) 0.121(3) Uani 1 1 d . . . . .
H13A H 0.2222 0.3933 0.7253 0.182 Uiso 1 1 calc GR . . . .
H13B H 0.2360 0.4498 0.8107 0.182 Uiso 1 1 calc GR . . . .
H13C H 0.3147 0.4013 0.7723 0.182 Uiso 1 1 calc GR . . . .
C15 C 0.5326(6) 0.4041(10) 0.7125(5) 0.121(3) Uani 1 1 d . . . . .
C7 C 0.0680(6) 0.8193(7) 0.5489(5) 0.130(3) Uani 1 1 d . . . . .
H7A H 0.1287 0.8083 0.5504 0.194 Uiso 1 1 calc GR . . . .
H7B H 0.0457 0.7575 0.5806 0.194 Uiso 1 1 calc GR . . . .
H7C H 0.0568 0.8983 0.5696 0.194 Uiso 1 1 calc GR . . . .
O1 O 0.4719(5) 0.4638(9) 0.7172(6) 0.217(4) Uani 1 1 d . . . . .
C14 C 0.5357(7) 0.2763(10) 0.7330(6) 0.172(4) Uani 1 1 d . . . . .
H14A H 0.5692 0.2656 0.7840 0.258 Uiso 1 1 calc GR . . . .
H14B H 0.5614 0.2314 0.6938 0.258 Uiso 1 1 calc GR . . . .
H14C H 0.4785 0.2468 0.7349 0.258 Uiso 1 1 calc GR . . . .
C16 C 0.6083(7) 0.4573(11) 0.6880(6) 0.175(4) Uani 1 1 d . . . . .
H16A H 0.6111 0.4372 0.6335 0.262 Uiso 1 1 calc GR . . . .
H16B H 0.6581 0.4259 0.7204 0.262 Uiso 1 1 calc GR . . . .
H16C H 0.6062 0.5443 0.6938 0.262 Uiso 1 1 calc GR . . . .


_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
Pd1 P1 2.3235(13) . ?
Pd1 P1 2.3235(13) 3_566 ?
Pd1 C3 2.004(4) 3_566 ?
Pd1 C3 2.004(4) . ?
Cu1 C3 2.035(4) . ?
Cu1 C2 2.028(5) . ?
Cu1 N1 1.944(4) . ?
P1 C4 1.800(5) . ?
P1 C8 1.833(7) . ?
P1 C6 1.815(7) . ?
C3 C2 1.215(5) . ?
C2 B12 1.571(7) . ?
N1 H1 0.9800 . ?
N1 C10 1.482(7) . ?
N1 C12 1.486(8) . ?
B12 B8 1.783(8) . ?
B12 B9 1.767(7) . ?
B12 B7 1.766(7) . ?
B12 B10 1.760(8) . ?
B12 B11 1.773(7) . ?
C1 H1A 0.946(19) . ?
C1 B4 1.697(8) . ?
C1 B3 1.701(9) . ?
C1 B2 1.687(8) . ?
C1 B6 1.667(9) . ?
C1 B5 1.664(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(8) . ?
B8 H8 1.1000 . ?
B8 B9 1.780(8) . ?
B8 B3 1.758(8) . ?
B8 B7 1.799(8) . ?
B8 B2 1.772(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.503(9) . ?
B9 H9 1.1000 . ?
B9 B4 1.753(8) . ?
B9 B3 1.755(8) . ?
B9 B10 1.777(9) . ?
B4 H4 1.1000 . ?
B4 B3 1.751(10) . ?
B4 B10 1.757(8) . ?
B4 B5 1.742(9) . ?
B3 H3 1.1000 . ?
B3 B2 1.779(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.575(10) . ?
B7 H7 1.1000 . ?
B7 B2 1.759(8) . ?
B7 B11 1.767(9) . ?
B7 B6 1.769(8) . ?
B10 H10 1.1000 . ?
B10 B11 1.759(8) . ?
B10 B5 1.757(8) . ?
B2 H2 1.1000 . ?
B2 B6 1.765(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
B11 H11 1.1000 . ?
B11 B6 1.763(9) . ?
B11 B5 1.770(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(10) . ?
B6 H6 1.1000 . ?
B6 B5 1.736(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.504(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
B5 H5 1.1000 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 O1 1.169(10) . ?
C15 C14 1.443(12) . ?
C15 C16 1.436(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
P1 Pd1 P1 180.0 3_566 . ?
C3 Pd1 P1 93.46(13) 3_566 3_566 ?
C3 Pd1 P1 86.55(13) . 3_566 ?
C3 Pd1 P1 93.45(13) . . ?
C3 Pd1 P1 86.54(13) 3_566 . ?
C3 Pd1 C3 180.0 3_566 . ?
C2 Cu1 C3 34.79(16) . . ?
N1 Cu1 C3 167.38(19) . . ?
N1 Cu1 C2 157.72(19) . . ?
C4 P1 Pd1 117.02(18) . . ?
C4 P1 C8 103.7(3) . . ?
C4 P1 C6 107.0(3) . . ?
C8 P1 Pd1 111.8(2) . . ?
C6 P1 Pd1 113.7(2) . . ?
C6 P1 C8 102.1(4) . . ?
Pd1 C3 Cu1 118.9(2) . . ?
C2 C3 Pd1 168.5(4) . . ?
C2 C3 Cu1 72.3(3) . . ?
C3 C2 Cu1 72.9(3) . . ?
C3 C2 B12 175.5(5) . . ?
B12 C2 Cu1 111.6(3) . . ?
Cu1 N1 H1 105.1 . . ?
C10 N1 Cu1 115.1(4) . . ?
C10 N1 H1 105.1 . . ?
C10 N1 C12 112.9(5) . . ?
C12 N1 Cu1 112.2(4) . . ?
C12 N1 H1 105.1 . . ?
C2 B12 B8 121.2(4) . . ?
C2 B12 B9 121.3(4) . . ?
C2 B12 B7 121.6(4) . . ?
C2 B12 B10 121.5(4) . . ?
C2 B12 B11 121.3(4) . . ?
B9 B12 B8 60.2(3) . . ?
B9 B12 B11 108.6(4) . . ?
B7 B12 B8 60.9(3) . . ?
B7 B12 B9 108.8(4) . . ?
B7 B12 B11 59.9(3) . . ?
B10 B12 B8 108.7(4) . . ?
B10 B12 B9 60.5(3) . . ?
B10 B12 B7 107.8(4) . . ?
B10 B12 B11 59.7(3) . . ?
B11 B12 B8 109.0(4) . . ?
B4 C1 H1A 118.3 . . ?
B4 C1 B3 62.1(4) . . ?
B3 C1 H1A 117.6 . . ?
B2 C1 H1A 117.0 . . ?
B2 C1 B4 114.7(4) . . ?
B2 C1 B3 63.3(4) . . ?
B6 C1 H1A 117.0 . . ?
B6 C1 B4 114.7(4) . . ?
B6 C1 B3 115.8(4) . . ?
B6 C1 B2 63.5(4) . . ?
B5 C1 H1A 117.8 . . ?
B5 C1 B4 62.4(4) . . ?
B5 C1 B3 114.4(4) . . ?
B5 C1 B2 115.3(4) . . ?
B5 C1 B6 62.8(4) . . ?
P1 C4 H4A 108.0 . . ?
P1 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
C5 C4 P1 117.2(4) . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
B12 B8 H8 122.9 . . ?
B12 B8 B7 59.1(3) . . ?
B9 B8 B12 59.4(3) . . ?
B9 B8 H8 122.2 . . ?
B9 B8 B7 106.7(4) . . ?
B3 B8 B12 106.6(4) . . ?
B3 B8 H8 122.0 . . ?
B3 B8 B9 59.5(3) . . ?
B3 B8 B7 107.0(4) . . ?
B3 B8 B2 60.5(3) . . ?
B7 B8 H8 122.7 . . ?
B2 B8 B12 106.3(4) . . ?
B2 B8 H8 122.1 . . ?
B2 B8 B9 107.6(4) . . ?
B2 B8 B7 59.0(3) . . ?
N1 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
N1 C10 C11 111.2(5) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
B12 B9 B8 60.4(3) . . ?
B12 B9 H9 122.1 . . ?
B12 B9 B10 59.5(3) . . ?
B8 B9 H9 121.5 . . ?
B4 B9 B12 107.1(4) . . ?
B4 B9 B8 107.8(4) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B3 59.9(4) . . ?
B4 B9 B10 59.7(3) . . ?
B3 B9 B12 107.4(4) . . ?
B3 B9 B8 59.6(3) . . ?
B3 B9 H9 122.1 . . ?
B3 B9 B10 107.5(4) . . ?
B10 B9 B8 108.1(4) . . ?
B10 B9 H9 121.9 . . ?
C1 B4 B9 105.1(4) . . ?
C1 B4 H4 125.2 . . ?
C1 B4 B3 59.1(4) . . ?
C1 B4 B10 104.3(4) . . ?
C1 B4 B5 57.9(4) . . ?
B9 B4 H4 121.6 . . ?
B9 B4 B10 60.8(3) . . ?
B3 B4 B9 60.1(4) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B10 108.6(4) . . ?
B10 B4 H4 122.0 . . ?
B5 B4 B9 109.0(4) . . ?
B5 B4 H4 121.4 . . ?
B5 B4 B3 108.1(5) . . ?
B5 B4 B10 60.3(4) . . ?
C1 B3 B8 104.8(4) . . ?
C1 B3 B9 104.9(5) . . ?
C1 B3 B4 58.9(4) . . ?
C1 B3 H3 125.0 . . ?
C1 B3 B2 57.9(4) . . ?
B8 B3 H3 121.7 . . ?
B8 B3 B2 60.1(3) . . ?
B9 B3 B8 60.9(3) . . ?
B9 B3 H3 121.9 . . ?
B9 B3 B2 108.3(4) . . ?
B4 B3 B8 108.8(4) . . ?
B4 B3 B9 60.0(3) . . ?
B4 B3 H3 121.3 . . ?
B4 B3 B2 107.6(5) . . ?
B2 B3 H3 121.8 . . ?
P1 C8 H8A 109.9 . . ?
P1 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 P1 108.8(5) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
B12 B7 B8 60.0(3) . . ?
B12 B7 H7 122.0 . . ?
B12 B7 B11 60.2(3) . . ?
B12 B7 B6 107.4(4) . . ?
B8 B7 H7 121.7 . . ?
B2 B7 B12 107.6(4) . . ?
B2 B7 B8 59.7(3) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B11 108.3(4) . . ?
B2 B7 B6 60.0(4) . . ?
B11 B7 B8 108.6(4) . . ?
B11 B7 H7 121.3 . . ?
B11 B7 B6 59.8(4) . . ?
B6 B7 B8 107.7(4) . . ?
B6 B7 H7 122.1 . . ?
B12 B10 B9 59.9(3) . . ?
B12 B10 H10 121.9 . . ?
B9 B10 H10 121.9 . . ?
B4 B10 B12 107.3(4) . . ?
B4 B10 B9 59.5(3) . . ?
B4 B10 H10 122.3 . . ?
B4 B10 B11 108.3(4) . . ?
B11 B10 B12 60.5(3) . . ?
B11 B10 B9 108.8(4) . . ?
B11 B10 H10 120.8 . . ?
B5 B10 B12 107.9(4) . . ?
B5 B10 B9 107.3(5) . . ?
B5 B10 B4 59.4(4) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B11 60.5(3) . . ?
C1 B2 B8 104.8(4) . . ?
C1 B2 B3 58.7(4) . . ?
C1 B2 B7 104.2(5) . . ?
C1 B2 H2 125.3 . . ?
C1 B2 B6 57.7(4) . . ?
B8 B2 B3 59.4(3) . . ?
B8 B2 H2 121.6 . . ?
B3 B2 H2 122.0 . . ?
B7 B2 B8 61.3(3) . . ?
B7 B2 B3 107.9(4) . . ?
B7 B2 H2 122.0 . . ?
B7 B2 B6 60.3(4) . . ?
B6 B2 B8 109.1(5) . . ?
B6 B2 B3 107.2(5) . . ?
B6 B2 H2 121.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B12 B11 H11 122.2 . . ?
B7 B11 B12 59.9(3) . . ?
B7 B11 H11 121.8 . . ?
B7 B11 B5 106.9(5) . . ?
B10 B11 B12 59.8(3) . . ?
B10 B11 B7 107.9(4) . . ?
B10 B11 H11 121.8 . . ?
B10 B11 B6 107.2(4) . . ?
B10 B11 B5 59.7(3) . . ?
B6 B11 B12 107.4(5) . . ?
B6 B11 B7 60.1(4) . . ?
B6 B11 H11 122.2 . . ?
B6 B11 B5 58.8(4) . . ?
B5 B11 B12 106.7(4) . . ?
B5 B11 H11 122.8 . . ?
P1 C6 H6A 109.4 . . ?
P1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 P1 111.3(5) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C1 B6 B7 104.6(4) . . ?
C1 B6 B2 58.8(4) . . ?
C1 B6 B11 105.4(4) . . ?
C1 B6 H6 124.7 . . ?
C1 B6 B5 58.5(4) . . ?
B7 B6 H6 122.5 . . ?
B2 B6 B7 59.7(4) . . ?
B2 B6 H6 121.6 . . ?
B11 B6 B7 60.0(3) . . ?
B11 B6 B2 108.2(4) . . ?
B11 B6 H6 121.8 . . ?
B5 B6 B7 108.3(4) . . ?
B5 B6 B2 108.0(5) . . ?
B5 B6 B11 60.8(4) . . ?
B5 B6 H6 121.3 . . ?
N1 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
N1 C12 C13 111.7(6) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
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 . . ?
C1 B5 B4 59.7(4) . . ?
C1 B5 B10 105.7(5) . . ?
C1 B5 B11 105.2(5) . . ?
C1 B5 B6 58.7(4) . . ?
C1 B5 H5 124.2 . . ?
B4 B5 B10 60.3(4) . . ?
B4 B5 B11 108.5(4) . . ?
B4 B5 H5 120.7 . . ?
B10 B5 B11 59.8(3) . . ?
B10 B5 H5 122.1 . . ?
B11 B5 H5 122.3 . . ?
B6 B5 B4 109.1(5) . . ?
B6 B5 B10 108.6(4) . . ?
B6 B5 B11 60.4(4) . . ?
B6 B5 H5 121.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C15 C14 121.9(11) . . ?
O1 C15 C16 120.5(11) . . ?
C16 C15 C14 117.5(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_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_170426_zk_pt_pl
_database_code_depnum_ccdc_archive 'CCDC 1910724'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H74 B22 Cu2 N2 P2 Pt, 2(C3 H6 O)'
_chemical_formula_sum            'C32 H86 B22 Cu2 N2 O2 P2 Pt'
_chemical_formula_weight         1152.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7322(6)
_cell_length_b                   10.9370(5)
_cell_length_c                   16.9807(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.802(5)
_cell_angle_gamma                90
_cell_volume                     2894.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2674
_cell_measurement_theta_min      3.1845
_shelx_estimated_absorpt_T_max   0.524
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   45.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   67.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246   77.0000  -90.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0383328000
_diffrn_orient_matrix_UB_12      0.0142089000
_diffrn_orient_matrix_UB_13      -0.0157159000
_diffrn_orient_matrix_UB_21      -0.0238498000
_diffrn_orient_matrix_UB_22      0.0351197000
_diffrn_orient_matrix_UB_23      -0.0304592000
_diffrn_orient_matrix_UB_31      0.0056032000
_diffrn_orient_matrix_UB_32      0.0526289000
_diffrn_orient_matrix_UB_33      0.0245876000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4037
_reflns_number_total             5279
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         1.079
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0464
_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)+(0.0401P)²+2.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1130
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
2.d Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10),
 B11(H11)
2.e Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1A)
;
_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
Pt1 Pt 0.5000 0.5000 0.5000 0.03797(13) Uani 1 2 d S T P . .
Cu1 Cu 0.28316(5) 0.52897(7) 0.42877(5) 0.0593(2) Uani 1 1 d . . . . .
P1 P 0.45941(10) 0.34142(14) 0.57678(10) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.2015(4) 0.4452(5) 0.3521(4) 0.0726(16) Uani 1 1 d . . . . .
H1 H 0.1510 0.4985 0.3441 0.087 Uiso 1 1 calc R . . . .
C1 C 0.1162(5) 0.9529(7) 0.5439(5) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.076(3) 1.009(5) 0.5510(8) 0.091 Uiso 1 1 calc GR . . . .
C2 C 0.3317(3) 0.6583(5) 0.5080(3) 0.0415(13) Uani 1 1 d . . . . .
C3 C 0.3888(3) 0.5921(4) 0.5019(3) 0.0391(12) Uani 1 1 d . . . . .
C4 C 0.3519(4) 0.3455(7) 0.6019(5) 0.074(2) Uani 1 1 d . . . . .
H4A H 0.3419 0.4266 0.6218 0.088 Uiso 1 1 calc R . . . .
H4B H 0.3125 0.3342 0.5534 0.088 Uiso 1 1 calc R . . . .
C5 C 0.3291(6) 0.2530(9) 0.6625(5) 0.110(3) Uani 1 1 d . . . . .
H5A H 0.3500 0.1738 0.6502 0.165 Uiso 1 1 calc GR . . . .
H5B H 0.2679 0.2499 0.6610 0.165 Uiso 1 1 calc GR . . . .
H5C H 0.3550 0.2770 0.7147 0.165 Uiso 1 1 calc GR . . . .
C6 C 0.4763(6) 0.1897(7) 0.5358(6) 0.104(3) Uani 1 1 d . . . . .
H6A H 0.5373 0.1760 0.5361 0.125 Uiso 1 1 calc R . . . .
H6B H 0.4550 0.1278 0.5690 0.125 Uiso 1 1 calc R . . . .
C7 C 0.4304(8) 0.1783(9) 0.4511(6) 0.137(4) Uani 1 1 d . . . . .
H7A H 0.4549 0.2349 0.4173 0.206 Uiso 1 1 calc GR . . . .
H7B H 0.3705 0.1962 0.4504 0.206 Uiso 1 1 calc GR . . . .
H7C H 0.4368 0.0965 0.4322 0.206 Uiso 1 1 calc GR . . . .
C8 C 0.5275(5) 0.3340(9) 0.6735(5) 0.107(3) Uani 1 1 d . . . . .
H8A H 0.5113 0.2644 0.7036 0.129 Uiso 1 1 calc R . . . .
H8B H 0.5871 0.3245 0.6659 0.129 Uiso 1 1 calc R . . . .
C9 C 0.5154(9) 0.4576(12) 0.7209(6) 0.148(5) Uani 1 1 d . . . . .
H9A H 0.5373 0.5251 0.6937 0.222 Uiso 1 1 calc GR . . . .
H9B H 0.5461 0.4516 0.7736 0.222 Uiso 1 1 calc GR . . . .
H9C H 0.4555 0.4702 0.7239 0.222 Uiso 1 1 calc GR . . . .
C10 C 0.1702(6) 0.3269(7) 0.3796(6) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.2181 0.2710 0.3910 0.116 Uiso 1 1 calc R . . . .
H10B H 0.1299 0.2914 0.3375 0.116 Uiso 1 1 calc R . . . .
C11 C 0.1270(5) 0.3419(8) 0.4527(6) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.0792 0.3967 0.4414 0.151 Uiso 1 1 calc GR . . . .
H11B H 0.1672 0.3747 0.4950 0.151 Uiso 1 1 calc GR . . . .
H11C H 0.1070 0.2638 0.4683 0.151 Uiso 1 1 calc GR . . . .
C12 C 0.2306(6) 0.4344(9) 0.2729(5) 0.106(3) Uani 1 1 d . . . . .
H12A H 0.1888 0.3879 0.2378 0.127 Uiso 1 1 calc R . . . .
H12B H 0.2847 0.3908 0.2780 0.127 Uiso 1 1 calc R . . . .
C13 C 0.2414(7) 0.5574(11) 0.2380(6) 0.125(4) Uani 1 1 d . . . . .
H13A H 0.2643 0.5486 0.1887 0.188 Uiso 1 1 calc GR . . . .
H13B H 0.2801 0.6052 0.2743 0.188 Uiso 1 1 calc GR . . . .
H13C H 0.1867 0.5977 0.2286 0.188 Uiso 1 1 calc GR . . . .
B1 B 0.2598(4) 0.7562(6) 0.5199(4) 0.0466(16) Uani 1 1 d . . . . .
B2 B 0.2212(5) 0.7743(7) 0.6134(5) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.2455 0.7198 0.6661 0.075 Uiso 1 1 calc R . . . .
B3 B 0.1526(5) 0.7113(7) 0.5305(5) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.1326 0.6148 0.5291 0.072 Uiso 1 1 calc R . . . .
B4 B 0.1739(5) 0.7906(7) 0.4433(5) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.1675 0.7458 0.3848 0.073 Uiso 1 1 calc R . . . .
B5 B 0.2552(5) 0.9002(6) 0.4716(5) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.3016 0.9265 0.4317 0.074 Uiso 1 1 calc R . . . .
B6 B 0.2853(5) 0.8913(7) 0.5758(5) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.3510 0.9120 0.6036 0.072 Uiso 1 1 calc R . . . .
B7 B 0.1931(5) 0.9294(8) 0.6210(5) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.1979 0.9763 0.6787 0.087 Uiso 1 1 calc R . . . .
B8 B 0.1124(5) 0.8171(8) 0.5918(5) 0.070(2) Uani 1 1 d . . . . .
H8 H 0.0646 0.7910 0.6304 0.084 Uiso 1 1 calc R . . . .
B9 B 0.0847(5) 0.8279(7) 0.4890(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.0190 0.8090 0.4605 0.082 Uiso 1 1 calc R . . . .
B10 B 0.1469(6) 0.9440(8) 0.4545(5) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.1214 1.0013 0.4035 0.090 Uiso 1 1 calc R . . . .
B11 B 0.2134(6) 1.0055(6) 0.5344(6) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.2315 1.1026 0.5359 0.086 Uiso 1 1 calc R . . . .
O1 O 0.0280(7) 0.5369(12) 0.2817(8) 0.223(6) Uani 1 1 d . . . . .
C14 C -0.1090(10) 0.5429(14) 0.3121(8) 0.174(6) Uani 1 1 d . . . . .
H14A H -0.1580 0.5614 0.2738 0.261 Uiso 1 1 calc GR . . . .
H14B H -0.1174 0.5760 0.3629 0.261 Uiso 1 1 calc GR . . . .
H14C H -0.1021 0.4559 0.3164 0.261 Uiso 1 1 calc GR . . . .
C15 C -0.0330(8) 0.5965(13) 0.2867(7) 0.125(4) Uani 1 1 d . . . . .
C16 C -0.0351(9) 0.7259(12) 0.2659(7) 0.178(6) Uani 1 1 d . . . . .
H16A H 0.0221 0.7537 0.2620 0.267 Uiso 1 1 calc GR . . . .
H16B H -0.0582 0.7718 0.3063 0.267 Uiso 1 1 calc GR . . . .
H16C H -0.0705 0.7374 0.2158 0.267 Uiso 1 1 calc GR . . . .


_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
Pt1 P1 2.3112(16) . ?
Pt1 P1 2.3112(16) 3_666 ?
Pt1 C3 2.022(5) 3_666 ?
Pt1 C3 2.022(5) . ?
Cu1 N1 1.931(5) . ?
Cu1 C2 2.028(5) . ?
Cu1 C3 2.055(5) . ?
P1 C4 1.800(6) . ?
P1 C6 1.832(8) . ?
P1 C8 1.837(8) . ?
N1 H1 0.9800 . ?
N1 C10 1.483(9) . ?
N1 C12 1.482(10) . ?
C1 H1A 0.90(7) . ?
C1 B7 1.677(11) . ?
C1 B8 1.699(11) . ?
C1 B9 1.691(11) . ?
C1 B10 1.657(11) . ?
C1 B11 1.661(12) . ?
C2 C3 1.170(7) . ?
C2 B1 1.589(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.526(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.597(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.489(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
B1 B2 1.786(10) . ?
B1 B3 1.790(10) . ?
B1 B4 1.784(10) . ?
B1 B5 1.772(9) . ?
B1 B6 1.774(9) . ?
B2 H2 1.1000 . ?
B2 B3 1.792(11) . ?
B2 B6 1.799(11) . ?
B2 B7 1.762(11) . ?
B2 B8 1.765(11) . ?
B3 H3 1.1000 . ?
B3 B4 1.786(11) . ?
B3 B8 1.734(11) . ?
B3 B9 1.749(10) . ?
B4 H4 1.1000 . ?
B4 B5 1.771(11) . ?
B4 B9 1.741(11) . ?
B4 B10 1.748(11) . ?
B5 H5 1.1000 . ?
B5 B6 1.771(11) . ?
B5 B10 1.756(11) . ?
B5 B11 1.757(12) . ?
B6 H6 1.1000 . ?
B6 B7 1.779(11) . ?
B6 B11 1.765(11) . ?
B7 H7 1.1000 . ?
B7 B8 1.788(12) . ?
B7 B11 1.755(14) . ?
B8 H8 1.1000 . ?
B8 B9 1.746(12) . ?
B9 H9 1.1000 . ?
B9 B10 1.751(13) . ?
B10 H10 1.1000 . ?
B10 B11 1.733(13) . ?
B11 H11 1.1000 . ?
O1 C15 1.173(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.450(15) . ?
C15 C16 1.458(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
P1 Pt1 P1 180.00(8) 3_666 . ?
C3 Pt1 P1 93.37(15) 3_666 3_666 ?
C3 Pt1 P1 93.37(15) . . ?
C3 Pt1 P1 86.63(15) 3_666 . ?
C3 Pt1 P1 86.63(15) . 3_666 ?
C3 Pt1 C3 180.0 3_666 . ?
N1 Cu1 C2 159.0(2) . . ?
N1 Cu1 C3 167.5(2) . . ?
C2 Cu1 C3 33.30(19) . . ?
C4 P1 Pt1 117.1(2) . . ?
C4 P1 C6 107.6(4) . . ?
C4 P1 C8 104.0(4) . . ?
C6 P1 Pt1 113.6(3) . . ?
C6 P1 C8 101.7(5) . . ?
C8 P1 Pt1 111.4(3) . . ?
Cu1 N1 H1 105.3 . . ?
C10 N1 Cu1 114.9(5) . . ?
C10 N1 H1 105.3 . . ?
C12 N1 Cu1 113.0(5) . . ?
C12 N1 H1 105.3 . . ?
C12 N1 C10 111.8(7) . . ?
B7 C1 H1A 116.5 . . ?
B7 C1 B8 64.0(5) . . ?
B7 C1 B9 115.6(6) . . ?
B8 C1 H1A 117.3 . . ?
B9 C1 H1A 117.7 . . ?
B9 C1 B8 62.0(5) . . ?
B10 C1 H1A 117.4 . . ?
B10 C1 B7 115.9(6) . . ?
B10 C1 B8 114.9(6) . . ?
B10 C1 B9 63.1(5) . . ?
B10 C1 B11 63.0(6) . . ?
B11 C1 H1A 116.8 . . ?
B11 C1 B7 63.4(5) . . ?
B11 C1 B8 116.2(6) . . ?
B11 C1 B9 115.5(6) . . ?
C3 C2 Cu1 74.6(4) . . ?
C3 C2 B1 175.2(6) . . ?
B1 C2 Cu1 110.1(4) . . ?
Pt1 C3 Cu1 117.0(2) . . ?
C2 C3 Pt1 170.5(5) . . ?
C2 C3 Cu1 72.1(4) . . ?
P1 C4 H4A 108.0 . . ?
P1 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
C5 C4 P1 117.4(5) . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
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 . . ?
P1 C6 H6A 109.4 . . ?
P1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 P1 111.0(6) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 110.0 . . ?
P1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 P1 108.6(6) . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
N1 C10 C11 111.8(7) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.8(8) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 B1 B2 121.4(5) . . ?
C2 B1 B3 121.6(5) . . ?
C2 B1 B4 122.1(5) . . ?
C2 B1 B5 121.7(5) . . ?
C2 B1 B6 121.1(5) . . ?
B2 B1 B3 60.2(4) . . ?
B4 B1 B2 108.0(5) . . ?
B4 B1 B3 60.0(4) . . ?
B5 B1 B2 108.3(5) . . ?
B5 B1 B3 108.0(5) . . ?
B5 B1 B4 59.7(4) . . ?
B5 B1 B6 59.9(4) . . ?
B6 B1 B2 60.7(4) . . ?
B6 B1 B3 108.8(5) . . ?
B6 B1 B4 108.0(5) . . ?
B1 B2 H2 122.7 . . ?
B1 B2 B3 60.0(4) . . ?
B1 B2 B6 59.3(4) . . ?
B3 B2 H2 122.4 . . ?
B3 B2 B6 107.6(5) . . ?
B6 B2 H2 121.7 . . ?
B7 B2 B1 106.9(6) . . ?
B7 B2 H2 121.7 . . ?
B7 B2 B3 107.3(5) . . ?
B7 B2 B6 60.0(5) . . ?
B7 B2 B8 60.9(5) . . ?
B8 B2 B1 106.4(5) . . ?
B8 B2 H2 122.2 . . ?
B8 B2 B3 58.3(4) . . ?
B8 B2 B6 108.2(6) . . ?
B1 B3 B2 59.8(4) . . ?
B1 B3 H3 122.1 . . ?
B2 B3 H3 121.7 . . ?
B4 B3 B1 59.9(4) . . ?
B4 B3 B2 107.6(6) . . ?
B4 B3 H3 122.3 . . ?
B8 B3 B1 107.6(5) . . ?
B8 B3 B2 60.1(4) . . ?
B8 B3 H3 121.7 . . ?
B8 B3 B4 107.4(6) . . ?
B8 B3 B9 60.2(5) . . ?
B9 B3 B1 107.0(6) . . ?
B9 B3 B2 107.8(5) . . ?
B9 B3 H3 122.3 . . ?
B9 B3 B4 59.0(4) . . ?
B1 B4 B3 60.2(4) . . ?
B1 B4 H4 122.2 . . ?
B3 B4 H4 121.8 . . ?
B5 B4 B1 59.8(4) . . ?
B5 B4 B3 108.3(5) . . ?
B5 B4 H4 121.4 . . ?
B9 B4 B1 107.5(5) . . ?
B9 B4 B3 59.4(4) . . ?
B9 B4 H4 121.7 . . ?
B9 B4 B5 108.4(6) . . ?
B9 B4 B10 60.2(5) . . ?
B10 B4 B1 107.1(5) . . ?
B10 B4 B3 107.5(6) . . ?
B10 B4 H4 122.1 . . ?
B10 B4 B5 59.9(5) . . ?
B1 B5 H5 121.9 . . ?
B4 B5 B1 60.5(4) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B6 108.7(5) . . ?
B6 B5 B1 60.1(4) . . ?
B6 B5 H5 121.3 . . ?
B10 B5 B1 107.3(6) . . ?
B10 B5 B4 59.4(5) . . ?
B10 B5 H5 122.5 . . ?
B10 B5 B6 107.6(6) . . ?
B10 B5 B11 59.1(5) . . ?
B11 B5 B1 107.3(6) . . ?
B11 B5 B4 107.0(6) . . ?
B11 B5 H5 122.5 . . ?
B11 B5 B6 60.0(5) . . ?
B1 B6 B2 60.0(4) . . ?
B1 B6 H6 122.2 . . ?
B1 B6 B7 106.7(5) . . ?
B2 B6 H6 122.2 . . ?
B5 B6 B1 60.0(4) . . ?
B5 B6 B2 107.8(5) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B7 107.1(5) . . ?
B7 B6 B2 59.0(5) . . ?
B7 B6 H6 122.7 . . ?
B11 B6 B1 106.9(5) . . ?
B11 B6 B2 106.5(6) . . ?
B11 B6 B5 59.6(5) . . ?
B11 B6 H6 122.7 . . ?
B11 B6 B7 59.3(5) . . ?
C1 B7 B2 104.6(5) . . ?
C1 B7 B6 104.1(6) . . ?
C1 B7 H7 125.4 . . ?
C1 B7 B8 58.6(5) . . ?
C1 B7 B11 57.8(5) . . ?
B2 B7 B6 61.1(4) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 59.6(4) . . ?
B6 B7 H7 122.1 . . ?
B6 B7 B8 108.1(5) . . ?
B8 B7 H7 121.8 . . ?
B11 B7 B2 108.6(6) . . ?
B11 B7 B6 59.9(5) . . ?
B11 B7 H7 121.8 . . ?
B11 B7 B8 107.3(6) . . ?
C1 B8 B2 103.5(6) . . ?
C1 B8 B3 104.8(6) . . ?
C1 B8 B7 57.4(5) . . ?
C1 B8 H8 125.7 . . ?
C1 B8 B9 58.8(5) . . ?
B2 B8 B7 59.4(4) . . ?
B2 B8 H8 122.0 . . ?
B3 B8 B2 61.6(4) . . ?
B3 B8 B7 108.7(6) . . ?
B3 B8 H8 121.3 . . ?
B3 B8 B9 60.4(4) . . ?
B7 B8 H8 122.1 . . ?
B9 B8 B2 109.2(6) . . ?
B9 B8 B7 107.5(6) . . ?
B9 B8 H8 121.1 . . ?
C1 B9 B3 104.5(5) . . ?
C1 B9 B4 104.0(6) . . ?
C1 B9 B8 59.2(5) . . ?
C1 B9 H9 125.6 . . ?
C1 B9 B10 57.5(5) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 109.0(6) . . ?
B4 B9 B3 61.6(4) . . ?
B4 B9 B8 108.9(5) . . ?
B4 B9 H9 121.8 . . ?
B4 B9 B10 60.1(5) . . ?
B8 B9 B3 59.5(4) . . ?
B8 B9 H9 121.2 . . ?
B8 B9 B10 108.0(6) . . ?
B10 B9 H9 121.6 . . ?
C1 B10 B4 105.2(6) . . ?
C1 B10 B5 105.1(6) . . ?
C1 B10 B9 59.4(5) . . ?
C1 B10 H10 124.6 . . ?
C1 B10 B11 58.6(5) . . ?
B4 B10 B5 60.7(4) . . ?
B4 B10 B9 59.7(5) . . ?
B4 B10 H10 121.9 . . ?
B5 B10 H10 121.9 . . ?
B9 B10 B5 108.7(5) . . ?
B9 B10 H10 121.1 . . ?
B11 B10 B4 109.1(5) . . ?
B11 B10 B5 60.5(5) . . ?
B11 B10 B9 108.9(6) . . ?
B11 B10 H10 120.9 . . ?
C1 B11 B5 104.9(6) . . ?
C1 B11 B6 105.4(6) . . ?
C1 B11 B7 58.7(5) . . ?
C1 B11 B10 58.4(5) . . ?
C1 B11 H11 124.9 . . ?
B5 B11 B6 60.4(4) . . ?
B5 B11 H11 122.0 . . ?
B6 B11 H11 121.6 . . ?
B7 B11 B5 108.9(5) . . ?
B7 B11 B6 60.7(5) . . ?
B7 B11 H11 121.1 . . ?
B10 B11 B5 60.4(5) . . ?
B10 B11 B6 108.9(5) . . ?
B10 B11 B7 108.2(6) . . ?
B10 B11 H11 121.3 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
O1 C15 C14 120.9(14) . . ?
O1 C15 C16 120.9(14) . . ?
C14 C15 C16 118.2(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C4 C5 -170.8(5) . . . . ?
Pt1 P1 C6 C7 -55.8(7) . . . . ?
Pt1 P1 C8 C9 62.6(7) . . . . ?
Cu1 N1 C10 C11 59.2(8) . . . . ?
Cu1 N1 C12 C13 -62.3(9) . . . . ?
Cu1 C2 B1 B2 115.5(5) . . . . ?
Cu1 C2 B1 B3 43.5(6) . . . . ?
Cu1 C2 B1 B4 -28.6(7) . . . . ?
Cu1 C2 B1 B5 -100.4(6) . . . . ?
Cu1 C2 B1 B6 -172.0(5) . . . . ?
C1 B7 B8 B2 134.4(6) . . . . ?
C1 B7 B8 B3 96.0(6) . . . . ?
C1 B7 B8 B9 32.1(5) . . . . ?
C1 B7 B11 B5 -96.3(6) . . . . ?
C1 B7 B11 B6 -134.2(6) . . . . ?
C1 B7 B11 B10 -32.3(5) . . . . ?
C1 B8 B9 B3 133.6(6) . . . . ?
C1 B8 B9 B4 95.4(6) . . . . ?
C1 B8 B9 B10 31.7(5) . . . . ?
C1 B9 B10 B4 134.2(6) . . . . ?
C1 B9 B10 B5 96.9(6) . . . . ?
C1 B9 B10 B11 32.6(5) . . . . ?
C1 B10 B11 B5 134.2(6) . . . . ?
C1 B10 B11 B6 96.8(7) . . . . ?
C1 B10 B11 B7 32.4(5) . . . . ?
C2 B1 B2 B3 -111.0(6) . . . . ?
C2 B1 B2 B6 110.6(6) . . . . ?
C2 B1 B2 B7 148.5(6) . . . . ?
C2 B1 B2 B8 -147.7(6) . . . . ?
C2 B1 B3 B2 110.6(6) . . . . ?
C2 B1 B3 B4 -111.4(6) . . . . ?
C2 B1 B3 B8 148.4(6) . . . . ?
C2 B1 B3 B9 -148.3(6) . . . . ?
C2 B1 B4 B3 110.6(6) . . . . ?
C2 B1 B4 B5 -110.6(7) . . . . ?
C2 B1 B4 B9 147.9(6) . . . . ?
C2 B1 B4 B10 -148.7(6) . . . . ?
C2 B1 B5 B4 111.3(6) . . . . ?
C2 B1 B5 B6 -110.1(6) . . . . ?
C2 B1 B5 B10 149.2(6) . . . . ?
C2 B1 B5 B11 -148.6(6) . . . . ?
C2 B1 B6 B2 -111.0(6) . . . . ?
C2 B1 B6 B5 111.1(6) . . . . ?
C2 B1 B6 B7 -148.4(6) . . . . ?
C2 B1 B6 B11 149.3(6) . . . . ?
C4 P1 C6 C7 75.5(7) . . . . ?
C4 P1 C8 C9 -64.4(7) . . . . ?
C6 P1 C4 C5 59.9(8) . . . . ?
C6 P1 C8 C9 -176.1(6) . . . . ?
C8 P1 C4 C5 -47.4(7) . . . . ?
C8 P1 C6 C7 -175.6(7) . . . . ?
C10 N1 C12 C13 166.1(7) . . . . ?
C12 N1 C10 C11 -170.2(7) . . . . ?
B1 B2 B3 B4 -37.4(4) . . . . ?
B1 B2 B3 B8 -137.7(6) . . . . ?
B1 B2 B3 B9 -99.7(6) . . . . ?
B1 B2 B6 B5 37.6(5) . . . . ?
B1 B2 B6 B7 137.2(5) . . . . ?
B1 B2 B6 B11 100.3(6) . . . . ?
B1 B2 B7 C1 60.6(7) . . . . ?
B1 B2 B7 B6 -37.6(5) . . . . ?
B1 B2 B7 B8 99.7(6) . . . . ?
B1 B2 B7 B11 0.2(7) . . . . ?
B1 B2 B8 C1 -62.3(6) . . . . ?
B1 B2 B8 B3 37.4(5) . . . . ?
B1 B2 B8 B7 -100.6(6) . . . . ?
B1 B2 B8 B9 -1.0(7) . . . . ?
B1 B3 B4 B5 -36.9(4) . . . . ?
B1 B3 B4 B9 -137.9(6) . . . . ?
B1 B3 B4 B10 -100.1(6) . . . . ?
B1 B3 B8 C1 60.0(7) . . . . ?
B1 B3 B8 B2 -37.6(5) . . . . ?
B1 B3 B8 B7 -0.2(8) . . . . ?
B1 B3 B8 B9 99.8(6) . . . . ?
B1 B3 B9 C1 -61.0(7) . . . . ?
B1 B3 B9 B4 37.3(5) . . . . ?
B1 B3 B9 B8 -101.0(6) . . . . ?
B1 B3 B9 B10 -0.8(7) . . . . ?
B1 B4 B5 B6 -37.2(5) . . . . ?
B1 B4 B5 B10 -137.1(6) . . . . ?
B1 B4 B5 B11 -100.6(6) . . . . ?
B1 B4 B9 C1 61.6(7) . . . . ?
B1 B4 B9 B3 -37.6(5) . . . . ?
B1 B4 B9 B8 -0.3(7) . . . . ?
B1 B4 B9 B10 100.1(6) . . . . ?
B1 B4 B10 C1 -61.0(7) . . . . ?
B1 B4 B10 B5 38.0(5) . . . . ?
B1 B4 B10 B9 -100.8(6) . . . . ?
B1 B4 B10 B11 0.5(8) . . . . ?
B1 B5 B6 B2 -37.6(5) . . . . ?
B1 B5 B6 B7 -99.8(6) . . . . ?
B1 B5 B6 B11 -136.7(6) . . . . ?
B1 B5 B10 C1 60.8(7) . . . . ?
B1 B5 B10 B4 -38.4(5) . . . . ?
B1 B5 B10 B9 -1.5(8) . . . . ?
B1 B5 B10 B11 100.2(6) . . . . ?
B1 B5 B11 C1 -61.0(7) . . . . ?
B1 B5 B11 B6 38.5(5) . . . . ?
B1 B5 B11 B7 0.5(8) . . . . ?
B1 B5 B11 B10 -100.2(6) . . . . ?
B1 B6 B7 C1 -61.2(7) . . . . ?
B1 B6 B7 B2 37.9(5) . . . . ?
B1 B6 B7 B8 -0.1(7) . . . . ?
B1 B6 B7 B11 -100.0(6) . . . . ?
B1 B6 B11 C1 60.3(8) . . . . ?
B1 B6 B11 B5 -38.4(5) . . . . ?
B1 B6 B11 B7 99.8(6) . . . . ?
B1 B6 B11 B10 -1.0(9) . . . . ?
B2 B1 B3 B4 138.0(5) . . . . ?
B2 B1 B3 B8 37.7(5) . . . . ?
B2 B1 B3 B9 101.1(6) . . . . ?
B2 B1 B4 B3 -37.6(5) . . . . ?
B2 B1 B4 B5 101.1(5) . . . . ?
B2 B1 B4 B9 -0.4(7) . . . . ?
B2 B1 B4 B10 63.1(7) . . . . ?
B2 B1 B5 B4 -100.6(6) . . . . ?
B2 B1 B5 B6 38.0(5) . . . . ?
B2 B1 B5 B10 -62.7(7) . . . . ?
B2 B1 B5 B11 -0.4(7) . . . . ?
B2 B1 B6 B5 -137.9(5) . . . . ?
B2 B1 B6 B7 -37.4(5) . . . . ?
B2 B1 B6 B11 -99.7(6) . . . . ?
B2 B3 B4 B1 37.4(5) . . . . ?
B2 B3 B4 B5 0.5(6) . . . . ?
B2 B3 B4 B9 -100.5(6) . . . . ?
B2 B3 B4 B10 -62.7(6) . . . . ?
B2 B3 B8 C1 97.6(6) . . . . ?
B2 B3 B8 B7 37.5(6) . . . . ?
B2 B3 B8 B9 137.4(6) . . . . ?
B2 B3 B9 C1 2.0(8) . . . . ?
B2 B3 B9 B4 100.3(6) . . . . ?
B2 B3 B9 B8 -38.0(6) . . . . ?
B2 B3 B9 B10 62.2(7) . . . . ?
B2 B6 B7 C1 -99.1(6) . . . . ?
B2 B6 B7 B8 -38.0(6) . . . . ?
B2 B6 B7 B11 -137.9(6) . . . . ?
B2 B6 B11 C1 -2.7(8) . . . . ?
B2 B6 B11 B5 -101.3(6) . . . . ?
B2 B6 B11 B7 36.8(5) . . . . ?
B2 B6 B11 B10 -64.0(8) . . . . ?
B2 B7 B8 C1 -134.4(6) . . . . ?
B2 B7 B8 B3 -38.4(6) . . . . ?
B2 B7 B8 B9 -102.3(6) . . . . ?
B2 B7 B11 C1 95.9(6) . . . . ?
B2 B7 B11 B5 -0.4(8) . . . . ?
B2 B7 B11 B6 -38.3(5) . . . . ?
B2 B7 B11 B10 63.6(7) . . . . ?
B2 B8 B9 C1 -94.6(6) . . . . ?
B2 B8 B9 B3 39.0(6) . . . . ?
B2 B8 B9 B4 0.8(8) . . . . ?
B2 B8 B9 B10 -62.8(7) . . . . ?
B3 B1 B2 B6 -138.5(5) . . . . ?
B3 B1 B2 B7 -100.6(6) . . . . ?
B3 B1 B2 B8 -36.7(5) . . . . ?
B3 B1 B4 B5 138.7(5) . . . . ?
B3 B1 B4 B9 37.2(5) . . . . ?
B3 B1 B4 B10 100.7(6) . . . . ?
B3 B1 B5 B4 -36.9(5) . . . . ?
B3 B1 B5 B6 101.7(5) . . . . ?
B3 B1 B5 B10 1.0(7) . . . . ?
B3 B1 B5 B11 63.2(7) . . . . ?
B3 B1 B6 B2 37.4(5) . . . . ?
B3 B1 B6 B5 -100.4(5) . . . . ?
B3 B1 B6 B7 0.0(7) . . . . ?
B3 B1 B6 B11 -62.3(7) . . . . ?
B3 B2 B6 B1 -37.1(5) . . . . ?
B3 B2 B6 B5 0.6(6) . . . . ?
B3 B2 B6 B7 100.2(6) . . . . ?
B3 B2 B6 B11 63.2(7) . . . . ?
B3 B2 B7 C1 -2.5(8) . . . . ?
B3 B2 B7 B6 -100.7(6) . . . . ?
B3 B2 B7 B8 36.6(6) . . . . ?
B3 B2 B7 B11 -62.9(7) . . . . ?
B3 B2 B8 C1 -99.7(6) . . . . ?
B3 B2 B8 B7 -138.0(6) . . . . ?
B3 B2 B8 B9 -38.5(5) . . . . ?
B3 B4 B5 B1 37.0(5) . . . . ?
B3 B4 B5 B6 -0.1(6) . . . . ?
B3 B4 B5 B10 -100.0(6) . . . . ?
B3 B4 B5 B11 -63.5(6) . . . . ?
B3 B4 B9 C1 99.1(6) . . . . ?
B3 B4 B9 B8 37.3(5) . . . . ?
B3 B4 B9 B10 137.7(6) . . . . ?
B3 B4 B10 C1 2.3(7) . . . . ?
B3 B4 B10 B5 101.4(6) . . . . ?
B3 B4 B10 B9 -37.4(5) . . . . ?
B3 B4 B10 B11 63.8(8) . . . . ?
B3 B8 B9 C1 -133.6(6) . . . . ?
B3 B8 B9 B4 -38.2(5) . . . . ?
B3 B8 B9 B10 -101.9(6) . . . . ?
B3 B9 B10 C1 -95.4(6) . . . . ?
B3 B9 B10 B4 38.8(5) . . . . ?
B3 B9 B10 B5 1.5(8) . . . . ?
B3 B9 B10 B11 -62.8(7) . . . . ?
B4 B1 B2 B3 37.5(5) . . . . ?
B4 B1 B2 B6 -100.9(5) . . . . ?
B4 B1 B2 B7 -63.0(6) . . . . ?
B4 B1 B2 B8 0.9(7) . . . . ?
B4 B1 B3 B2 -138.0(5) . . . . ?
B4 B1 B3 B8 -100.2(6) . . . . ?
B4 B1 B3 B9 -36.9(5) . . . . ?
B4 B1 B5 B6 138.6(5) . . . . ?
B4 B1 B5 B10 37.9(5) . . . . ?
B4 B1 B5 B11 100.1(6) . . . . ?
B4 B1 B6 B2 101.0(6) . . . . ?
B4 B1 B6 B5 -36.9(5) . . . . ?
B4 B1 B6 B7 63.6(7) . . . . ?
B4 B1 B6 B11 1.3(7) . . . . ?
B4 B3 B8 C1 -3.1(7) . . . . ?
B4 B3 B8 B2 -100.7(6) . . . . ?
B4 B3 B8 B7 -63.3(7) . . . . ?
B4 B3 B8 B9 36.7(5) . . . . ?
B4 B3 B9 C1 -98.3(6) . . . . ?
B4 B3 B9 B8 -138.3(6) . . . . ?
B4 B3 B9 B10 -38.1(6) . . . . ?
B4 B5 B6 B1 37.4(5) . . . . ?
B4 B5 B6 B2 -0.3(6) . . . . ?
B4 B5 B6 B7 -62.4(6) . . . . ?
B4 B5 B6 B11 -99.3(6) . . . . ?
B4 B5 B10 C1 99.2(6) . . . . ?
B4 B5 B10 B9 36.9(6) . . . . ?
B4 B5 B10 B11 138.5(6) . . . . ?
B4 B5 B11 C1 2.6(7) . . . . ?
B4 B5 B11 B6 102.1(6) . . . . ?
B4 B5 B11 B7 64.1(7) . . . . ?
B4 B5 B11 B10 -36.6(6) . . . . ?
B4 B9 B10 C1 -134.2(6) . . . . ?
B4 B9 B10 B5 -37.3(5) . . . . ?
B4 B9 B10 B11 -101.6(6) . . . . ?
B4 B10 B11 C1 -96.5(7) . . . . ?
B4 B10 B11 B5 37.7(6) . . . . ?
B4 B10 B11 B6 0.3(9) . . . . ?
B4 B10 B11 B7 -64.1(8) . . . . ?
B5 B1 B2 B3 100.7(5) . . . . ?
B5 B1 B2 B6 -37.7(5) . . . . ?
B5 B1 B2 B7 0.2(7) . . . . ?
B5 B1 B2 B8 64.1(7) . . . . ?
B5 B1 B3 B2 -101.2(5) . . . . ?
B5 B1 B3 B4 36.8(5) . . . . ?
B5 B1 B3 B8 -63.4(7) . . . . ?
B5 B1 B3 B9 -0.1(7) . . . . ?
B5 B1 B4 B3 -138.7(5) . . . . ?
B5 B1 B4 B9 -101.5(6) . . . . ?
B5 B1 B4 B10 -38.1(5) . . . . ?
B5 B1 B6 B2 137.9(5) . . . . ?
B5 B1 B6 B7 100.4(6) . . . . ?
B5 B1 B6 B11 38.2(6) . . . . ?
B5 B4 B9 C1 -1.6(7) . . . . ?
B5 B4 B9 B3 -100.8(6) . . . . ?
B5 B4 B9 B8 -63.5(7) . . . . ?
B5 B4 B9 B10 36.9(5) . . . . ?
B5 B4 B10 C1 -99.1(6) . . . . ?
B5 B4 B10 B9 -138.8(6) . . . . ?
B5 B4 B10 B11 -37.6(6) . . . . ?
B5 B6 B7 C1 1.8(7) . . . . ?
B5 B6 B7 B2 100.9(6) . . . . ?
B5 B6 B7 B8 62.9(7) . . . . ?
B5 B6 B7 B11 -37.0(5) . . . . ?
B5 B6 B11 C1 98.6(6) . . . . ?
B5 B6 B11 B7 138.1(6) . . . . ?
B5 B6 B11 B10 37.3(6) . . . . ?
B5 B10 B11 C1 -134.2(6) . . . . ?
B5 B10 B11 B6 -37.3(6) . . . . ?
B5 B10 B11 B7 -101.8(6) . . . . ?
B6 B1 B2 B3 138.5(5) . . . . ?
B6 B1 B2 B7 37.9(5) . . . . ?
B6 B1 B2 B8 101.8(6) . . . . ?
B6 B1 B3 B2 -37.7(5) . . . . ?
B6 B1 B3 B4 100.3(5) . . . . ?
B6 B1 B3 B8 0.1(7) . . . . ?
B6 B1 B3 B9 63.4(6) . . . . ?
B6 B1 B4 B3 -101.8(6) . . . . ?
B6 B1 B4 B5 37.0(5) . . . . ?
B6 B1 B4 B9 -64.5(7) . . . . ?
B6 B1 B4 B10 -1.1(7) . . . . ?
B6 B1 B5 B4 -138.6(5) . . . . ?
B6 B1 B5 B10 -100.7(6) . . . . ?
B6 B1 B5 B11 -38.5(5) . . . . ?
B6 B2 B3 B1 36.7(4) . . . . ?
B6 B2 B3 B4 -0.6(6) . . . . ?
B6 B2 B3 B8 -100.9(6) . . . . ?
B6 B2 B3 B9 -62.9(7) . . . . ?
B6 B2 B7 C1 98.2(6) . . . . ?
B6 B2 B7 B8 137.3(6) . . . . ?
B6 B2 B7 B11 37.8(6) . . . . ?
B6 B2 B8 C1 0.1(7) . . . . ?
B6 B2 B8 B3 99.8(6) . . . . ?
B6 B2 B8 B7 -38.2(6) . . . . ?
B6 B2 B8 B9 61.4(7) . . . . ?
B6 B5 B10 C1 -2.5(7) . . . . ?
B6 B5 B10 B4 -101.7(6) . . . . ?
B6 B5 B10 B9 -64.8(7) . . . . ?
B6 B5 B10 B11 36.9(6) . . . . ?
B6 B5 B11 C1 -99.5(6) . . . . ?
B6 B5 B11 B7 -38.0(5) . . . . ?
B6 B5 B11 B10 -138.7(6) . . . . ?
B6 B7 B8 C1 -95.8(6) . . . . ?
B6 B7 B8 B2 38.6(5) . . . . ?
B6 B7 B8 B3 0.2(8) . . . . ?
B6 B7 B8 B9 -63.7(7) . . . . ?
B6 B7 B11 C1 134.2(6) . . . . ?
B6 B7 B11 B5 37.8(5) . . . . ?
B6 B7 B11 B10 101.9(6) . . . . ?
B7 C1 B8 B2 -39.2(5) . . . . ?
B7 C1 B8 B3 -103.0(6) . . . . ?
B7 C1 B8 B9 -143.6(6) . . . . ?
B7 C1 B9 B3 -3.9(9) . . . . ?
B7 C1 B9 B4 -67.7(8) . . . . ?
B7 C1 B9 B8 36.2(6) . . . . ?
B7 C1 B9 B10 -107.5(7) . . . . ?
B7 C1 B10 B4 67.1(8) . . . . ?
B7 C1 B10 B5 4.0(9) . . . . ?
B7 C1 B10 B9 107.0(7) . . . . ?
B7 C1 B10 B11 -36.3(6) . . . . ?
B7 C1 B11 B5 103.3(6) . . . . ?
B7 C1 B11 B6 40.5(6) . . . . ?
B7 C1 B11 B10 143.5(6) . . . . ?
B7 B2 B3 B1 99.9(6) . . . . ?
B7 B2 B3 B4 62.5(7) . . . . ?
B7 B2 B3 B8 -37.8(6) . . . . ?
B7 B2 B3 B9 0.3(8) . . . . ?
B7 B2 B6 B1 -137.2(5) . . . . ?
B7 B2 B6 B5 -99.6(5) . . . . ?
B7 B2 B6 B11 -37.0(5) . . . . ?
B7 B2 B8 C1 38.3(5) . . . . ?
B7 B2 B8 B3 138.0(6) . . . . ?
B7 B2 B8 B9 99.5(7) . . . . ?
B7 B6 B11 C1 -39.5(6) . . . . ?
B7 B6 B11 B5 -138.1(6) . . . . ?
B7 B6 B11 B10 -100.8(7) . . . . ?
B7 B8 B9 C1 -31.6(5) . . . . ?
B7 B8 B9 B3 102.0(6) . . . . ?
B7 B8 B9 B4 63.8(7) . . . . ?
B7 B8 B9 B10 0.1(7) . . . . ?
B8 C1 B7 B2 39.6(6) . . . . ?
B8 C1 B7 B6 102.8(6) . . . . ?
B8 C1 B7 B11 142.6(6) . . . . ?
B8 C1 B9 B3 -40.1(5) . . . . ?
B8 C1 B9 B4 -103.9(6) . . . . ?
B8 C1 B9 B10 -143.7(6) . . . . ?
B8 C1 B10 B4 -4.6(8) . . . . ?
B8 C1 B10 B5 -67.8(8) . . . . ?
B8 C1 B10 B9 35.2(6) . . . . ?
B8 C1 B10 B11 -108.1(6) . . . . ?
B8 C1 B11 B5 65.8(8) . . . . ?
B8 C1 B11 B6 3.0(9) . . . . ?
B8 C1 B11 B7 -37.5(6) . . . . ?
B8 C1 B11 B10 106.0(7) . . . . ?
B8 B2 B3 B1 137.7(6) . . . . ?
B8 B2 B3 B4 100.3(6) . . . . ?
B8 B2 B3 B9 38.0(6) . . . . ?
B8 B2 B6 B1 -98.7(6) . . . . ?
B8 B2 B6 B5 -61.0(6) . . . . ?
B8 B2 B6 B7 38.6(5) . . . . ?
B8 B2 B6 B11 1.6(7) . . . . ?
B8 B2 B7 C1 -39.1(6) . . . . ?
B8 B2 B7 B6 -137.3(6) . . . . ?
B8 B2 B7 B11 -99.5(7) . . . . ?
B8 B3 B4 B1 100.7(6) . . . . ?
B8 B3 B4 B5 63.8(6) . . . . ?
B8 B3 B4 B9 -37.2(5) . . . . ?
B8 B3 B4 B10 0.6(7) . . . . ?
B8 B3 B9 C1 40.0(6) . . . . ?
B8 B3 B9 B4 138.3(6) . . . . ?
B8 B3 B9 B10 100.2(6) . . . . ?
B8 B7 B11 C1 32.9(5) . . . . ?
B8 B7 B11 B5 -63.5(7) . . . . ?
B8 B7 B11 B6 -101.3(6) . . . . ?
B8 B7 B11 B10 0.6(7) . . . . ?
B8 B9 B10 C1 -32.4(5) . . . . ?
B8 B9 B10 B4 101.9(6) . . . . ?
B8 B9 B10 B5 64.5(7) . . . . ?
B8 B9 B10 B11 0.3(7) . . . . ?
B9 C1 B7 B2 4.1(9) . . . . ?
B9 C1 B7 B6 67.3(8) . . . . ?
B9 C1 B7 B8 -35.5(6) . . . . ?
B9 C1 B7 B11 107.1(7) . . . . ?
B9 C1 B8 B2 104.4(6) . . . . ?
B9 C1 B8 B3 40.6(5) . . . . ?
B9 C1 B8 B7 143.6(6) . . . . ?
B9 C1 B10 B4 -39.9(5) . . . . ?
B9 C1 B10 B5 -103.0(6) . . . . ?
B9 C1 B10 B11 -143.3(5) . . . . ?
B9 C1 B11 B5 -4.0(8) . . . . ?
B9 C1 B11 B6 -66.8(8) . . . . ?
B9 C1 B11 B7 -107.3(7) . . . . ?
B9 C1 B11 B10 36.2(6) . . . . ?
B9 B3 B4 B1 137.9(6) . . . . ?
B9 B3 B4 B5 101.0(6) . . . . ?
B9 B3 B4 B10 37.8(5) . . . . ?
B9 B3 B8 C1 -39.8(5) . . . . ?
B9 B3 B8 B2 -137.4(6) . . . . ?
B9 B3 B8 B7 -100.0(7) . . . . ?
B9 B4 B5 B1 100.0(6) . . . . ?
B9 B4 B5 B6 62.8(6) . . . . ?
B9 B4 B5 B10 -37.1(5) . . . . ?
B9 B4 B5 B11 -0.6(7) . . . . ?
B9 B4 B10 C1 39.7(5) . . . . ?
B9 B4 B10 B5 138.8(6) . . . . ?
B9 B4 B10 B11 101.2(7) . . . . ?
B9 B10 B11 C1 -33.0(5) . . . . ?
B9 B10 B11 B5 101.2(6) . . . . ?
B9 B10 B11 B6 63.9(8) . . . . ?
B9 B10 B11 B7 -0.6(7) . . . . ?
B10 C1 B7 B2 -66.9(8) . . . . ?
B10 C1 B7 B6 -3.7(8) . . . . ?
B10 C1 B7 B8 -106.5(7) . . . . ?
B10 C1 B7 B11 36.1(6) . . . . ?
B10 C1 B8 B2 68.8(7) . . . . ?
B10 C1 B8 B3 5.0(8) . . . . ?
B10 C1 B8 B7 108.0(7) . . . . ?
B10 C1 B8 B9 -35.6(6) . . . . ?
B10 C1 B9 B3 103.5(6) . . . . ?
B10 C1 B9 B4 39.8(5) . . . . ?
B10 C1 B9 B8 143.7(6) . . . . ?
B10 C1 B11 B5 -40.2(5) . . . . ?
B10 C1 B11 B6 -103.0(6) . . . . ?
B10 C1 B11 B7 -143.5(6) . . . . ?
B10 B4 B5 B1 137.1(6) . . . . ?
B10 B4 B5 B6 99.9(6) . . . . ?
B10 B4 B5 B11 36.5(6) . . . . ?
B10 B4 B9 C1 -38.5(5) . . . . ?
B10 B4 B9 B3 -137.7(6) . . . . ?
B10 B4 B9 B8 -100.4(6) . . . . ?
B10 B5 B6 B1 100.2(6) . . . . ?
B10 B5 B6 B2 62.6(6) . . . . ?
B10 B5 B6 B7 0.4(7) . . . . ?
B10 B5 B6 B11 -36.5(6) . . . . ?
B10 B5 B11 C1 39.2(6) . . . . ?
B10 B5 B11 B6 138.7(6) . . . . ?
B10 B5 B11 B7 100.7(7) . . . . ?
B11 C1 B7 B2 -103.0(6) . . . . ?
B11 C1 B7 B6 -39.8(5) . . . . ?
B11 C1 B7 B8 -142.6(6) . . . . ?
B11 C1 B8 B2 -2.0(8) . . . . ?
B11 C1 B8 B3 -65.8(8) . . . . ?
B11 C1 B8 B7 37.3(6) . . . . ?
B11 C1 B8 B9 -106.4(7) . . . . ?
B11 C1 B9 B3 67.4(8) . . . . ?
B11 C1 B9 B4 3.6(8) . . . . ?
B11 C1 B9 B8 107.5(7) . . . . ?
B11 C1 B9 B10 -36.2(6) . . . . ?
B11 C1 B10 B4 103.4(6) . . . . ?
B11 C1 B10 B5 40.3(5) . . . . ?
B11 C1 B10 B9 143.3(5) . . . . ?
B11 B5 B6 B1 136.7(6) . . . . ?
B11 B5 B6 B2 99.1(6) . . . . ?
B11 B5 B6 B7 36.9(5) . . . . ?
B11 B5 B10 C1 -39.4(6) . . . . ?
B11 B5 B10 B4 -138.5(6) . . . . ?
B11 B5 B10 B9 -101.7(7) . . . . ?
B11 B6 B7 C1 38.8(5) . . . . ?
B11 B6 B7 B2 137.9(6) . . . . ?
B11 B6 B7 B8 99.9(6) . . . . ?
B11 B7 B8 C1 -32.6(5) . . . . ?
B11 B7 B8 B2 101.8(6) . . . . ?
B11 B7 B8 B3 63.4(7) . . . . ?
B11 B7 B8 B9 -0.4(7) . . . . ?

_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_170103_zk_1
_database_code_depnum_ccdc_archive 'CCDC 1910725'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C8 H20 N), C6 H22 B22'
_chemical_formula_sum            'C22 H62 B22 N2'
_chemical_formula_weight         592.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 o10 n2 B1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.205(4)
_cell_length_b                   11.1240(10)
_cell_length_c                   22.362(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.903(16)
_cell_angle_gamma                90
_cell_volume                     7716.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1943
_cell_measurement_theta_min      3.1048
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16216
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -51.00   37.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6871  -38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   87.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6871   38.0000  -60.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0040256000
_diffrn_orient_matrix_UB_12      0.0031262000
_diffrn_orient_matrix_UB_13      -0.0333284000
_diffrn_orient_matrix_UB_21      -0.0210844000
_diffrn_orient_matrix_UB_22      -0.0228776000
_diffrn_orient_matrix_UB_23      -0.0065237000
_diffrn_orient_matrix_UB_31      -0.0079006000
_diffrn_orient_matrix_UB_32      0.0593863000
_diffrn_orient_matrix_UB_33      -0.0006902000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3756
_reflns_number_total             7024
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.488
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.038
_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)+(0.1595P)²+3.0395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.3023
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21
 1.53 with sigma of 0.02
 C21B-C20B
 1.53 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C22B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20B, C21B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=FVAR(1)
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C15A(0.5) H15C(0.5) H15D(0.5) C16A(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
 C20B(0.5) H20C(0.5) H20D(0.5) C21B(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
 C22B(0.5) H22C(0.5) H22D(0.5) C23B(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C17(H17A,H17B),
 C17(H17C,H17D), C15(H15A,H15B), C20(H20A,H20B), C22(H22A,H22B), C15A(H15C,
 H15D), C20B(H20C,H20D), C22B(H22C,H22D)
5.b Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C21B(H21D,H21E,H21F), C23B(H23D,
 H23E,H23F)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C16A(H16D,H16E,H16F),
 C18A(H18D,H18E,H18F)
5.d Boron cage BH refined with riding coordinates:
 C6(H6), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6A), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B13(H13), B14(H14), B15(H15), B16(H16), B17(H17), B18(H18),
  B19(H19), B20(H20), B21(H21), B22(H22)
5.e Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
;
_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
N1 N 0.25436(7) 0.93068(19) 0.40322(10) 0.0512(6) Uani 1 1 d . . . . .
N2 N 0.0000 0.9578(3) 0.2500 0.0586(9) Uani 1 2 d S T P B .
N3 N 0.0000 0.5000 0.5000 0.0422(7) Uani 1 2 d S T P . .
C1 C 0.14434(14) 1.1715(4) 0.6401(3) 0.130(2) Uani 1 1 d . . . . .
H1 H 0.1511(4) 1.226(3) 0.677(2) 0.156 Uiso 1 1 calc GR . . . .
C2 C 0.11543(12) 0.9078(3) 0.46558(17) 0.0773(10) Uani 1 1 d . . . . .
C3 C 0.11330(13) 0.8322(3) 0.42687(17) 0.0805(10) Uani 1 1 d . . . . .
C4 C 0.11309(13) 0.7408(3) 0.38515(17) 0.0818(11) Uani 1 1 d . . . . .
C5 C 0.11448(13) 0.6578(3) 0.35197(17) 0.0824(11) Uani 1 1 d . . . . .
C6 C 0.14336(12) 0.3196(4) 0.24562(18) 0.0929(13) Uani 1 1 d . . . . .
H6 H 0.1509 0.2405 0.2220 0.111 Uiso 1 1 calc R . . . .
C7 C 0.29945(10) 0.9646(3) 0.40946(17) 0.0710(9) Uani 1 1 d . . . . .
H7A H 0.3026 1.0509 0.4158 0.085 Uiso 1 1 calc R . . . .
H7B H 0.3033 0.9462 0.3694 0.085 Uiso 1 1 calc R . . . .
C8 C 0.33485(11) 0.9038(4) 0.46290(19) 0.0914(12) Uani 1 1 d . . . . .
H8A H 0.3327 0.8183 0.4566 0.137 Uiso 1 1 calc GR . . . .
H8B H 0.3321 0.9231 0.5031 0.137 Uiso 1 1 calc GR . . . .
H8C H 0.3623 0.9310 0.4631 0.137 Uiso 1 1 calc GR . . . .
C9 C 0.24715(13) 0.7974(3) 0.3911(2) 0.0844(11) Uani 1 1 d . . . . .
H9A H 0.2178 0.7784 0.3874 0.101 Uiso 1 1 calc R . . . .
H9B H 0.2664 0.7543 0.4279 0.101 Uiso 1 1 calc R . . . .
C10 C 0.25430(14) 0.7525(3) 0.33136(19) 0.0894(12) Uani 1 1 d . . . . .
H10A H 0.2339 0.7902 0.2942 0.134 Uiso 1 1 calc GR . . . .
H10B H 0.2504 0.6670 0.3281 0.134 Uiso 1 1 calc GR . . . .
H10C H 0.2831 0.7721 0.3341 0.134 Uiso 1 1 calc GR . . . .
C11 C 0.22444(11) 1.0017(3) 0.34800(17) 0.0756(10) Uani 1 1 d . . . . .
H11A H 0.2307 0.9829 0.3098 0.091 Uiso 1 1 calc R . . . .
H11B H 0.2300 1.0867 0.3568 0.091 Uiso 1 1 calc R . . . .
C12 C 0.17643(12) 0.9770(4) 0.3347(2) 0.1081(14) Uani 1 1 d . . . . .
H12A H 0.1591 1.0228 0.2982 0.162 Uiso 1 1 calc GR . . . .
H12B H 0.1695 0.9998 0.3713 0.162 Uiso 1 1 calc GR . . . .
H12C H 0.1706 0.8929 0.3262 0.162 Uiso 1 1 calc GR . . . .
C13 C 0.24673(13) 0.9605(4) 0.46444(17) 0.0870(12) Uani 1 1 d . . . . .
H13A H 0.2172 0.9399 0.4589 0.104 Uiso 1 1 calc R . . . .
H13B H 0.2655 0.9107 0.4987 0.104 Uiso 1 1 calc R . . . .
C14 C 0.25438(15) 1.0898(4) 0.48442(19) 0.1035(14) Uani 1 1 d . . . . .
H14A H 0.2355 1.1400 0.4513 0.155 Uiso 1 1 calc GR . . . .
H14B H 0.2838 1.1106 0.4915 0.155 Uiso 1 1 calc GR . . . .
H14C H 0.2487 1.1017 0.5232 0.155 Uiso 1 1 calc GR . . . .
C17 C 0.03067(16) 1.0318(6) 0.2999(3) 0.146(2) Uani 1 1 d . . . . .
H17A H 0.0559 1.0461 0.2886 0.175 Uiso 0.94(8) 1 calc R . . A 1
H17B H 0.0399 0.9878 0.3400 0.175 Uiso 0.94(8) 1 calc R . . A 1
H17C H 0.0368 1.1065 0.2824 0.175 Uiso 0.06(8) 1 calc R . . A 2
H17D H 0.0575 0.9891 0.3211 0.175 Uiso 0.06(8) 1 calc R . . A 2
C15 C 0.0274(4) 0.9146(14) 0.2142(7) 0.111(4) Uani 0.5 1 d . . . B 1
H15A H 0.0485 0.8584 0.2412 0.133 Uiso 0.5 1 calc R . . B 1
H15B H 0.0431 0.9826 0.2064 0.133 Uiso 0.5 1 calc R . . B 1
C16 C 0.0031(4) 0.8531(18) 0.1501(7) 0.178(7) Uani 0.5 1 d . . . B 1
H16A H 0.0223 0.8000 0.1394 0.267 Uiso 0.5 1 calc GR . . B 1
H16B H -0.0076 0.9130 0.1173 0.267 Uiso 0.5 1 calc GR . . B 1
H16C H -0.0206 0.8079 0.1535 0.267 Uiso 0.5 1 calc GR . . B 1
C18 C 0.0114(4) 1.1566(11) 0.3099(8) 0.175(6) Uani 0.5 1 d . . . C 1
H18A H -0.0013 1.1961 0.2693 0.263 Uiso 0.5 1 calc GR . . C 1
H18B H 0.0340 1.2059 0.3379 0.263 Uiso 0.5 1 calc GR . . C 1
H18C H -0.0102 1.1437 0.3285 0.263 Uiso 0.5 1 calc GR . . C 1
C20 C -0.0081(2) 0.6288(5) 0.4766(3) 0.0698(17) Uani 0.5 1 d D U . D 1
H20A H -0.0125 0.6301 0.4314 0.084 Uiso 0.5 1 calc R . . D 1
H20B H -0.0347 0.6560 0.4811 0.084 Uiso 0.5 1 calc R . . D 1
C21 C 0.0261(5) 0.7147(12) 0.5095(10) 0.108(5) Uani 0.5 1 d D U . D 1
H21A H 0.0180 0.7933 0.4915 0.162 Uiso 0.5 1 calc R . . D 1
H21B H 0.0302 0.7165 0.5543 0.162 Uiso 0.5 1 calc R . . D 1
H21C H 0.0524 0.6905 0.5044 0.162 Uiso 0.5 1 calc R . . D 1
C22 C 0.0075(2) 0.4841(6) 0.5679(3) 0.0660(16) Uani 0.5 1 d . U . D 1
H22A H 0.0344 0.5240 0.5919 0.079 Uiso 0.5 1 calc R . . D 1
H22B H 0.0117 0.3990 0.5773 0.079 Uiso 0.5 1 calc R . . D 1
C23 C -0.0254(6) 0.527(3) 0.5928(9) 0.101(5) Uani 0.5 1 d . U . D 1
H23A H -0.0162 0.5107 0.6379 0.152 Uiso 0.5 1 calc R . . D 1
H23B H -0.0294 0.6121 0.5857 0.152 Uiso 0.5 1 calc R . . D 1
H23C H -0.0522 0.4864 0.5711 0.152 Uiso 0.5 1 calc R . . D 1
C15A C 0.0284(4) 0.8568(11) 0.2408(8) 0.100(4) Uani 0.5 1 d . . . B 2
H15C H 0.0460 0.8877 0.2177 0.120 Uiso 0.5 1 calc R . . B 2
H15D H 0.0477 0.8294 0.2824 0.120 Uiso 0.5 1 calc R . . B 2
C16A C 0.0022(4) 0.7523(11) 0.2046(9) 0.180(6) Uani 0.5 1 d . . . B 2
H16D H -0.0151 0.7212 0.2275 0.270 Uiso 0.5 1 calc GR . . B 2
H16E H 0.0211 0.6905 0.2002 0.270 Uiso 0.5 1 calc GR . . B 2
H16F H -0.0163 0.7786 0.1629 0.270 Uiso 0.5 1 calc GR . . B 2
C18A C 0.0032(4) 1.0575(18) 0.3516(6) 0.188(7) Uani 0.5 1 d . . . C 2
H18D H -0.0187 1.1172 0.3336 0.282 Uiso 0.5 1 calc GR . . C 2
H18E H 0.0230 1.0854 0.3920 0.282 Uiso 0.5 1 calc GR . . C 2
H18F H -0.0100 0.9841 0.3578 0.282 Uiso 0.5 1 calc GR . . C 2
C20B C 0.0408(2) 0.5671(5) 0.5425(3) 0.0663(16) Uani 0.5 1 d D U . D 2
H20C H 0.0432 0.5580 0.5868 0.080 Uiso 0.5 1 calc R . . D 2
H20D H 0.0657 0.5283 0.5379 0.080 Uiso 0.5 1 calc R . . D 2
C21B C 0.0426(5) 0.6966(12) 0.5291(9) 0.106(5) Uani 0.5 1 d D U . D 2
H21D H 0.0691 0.7298 0.5580 0.159 Uiso 0.5 1 calc R . . D 2
H21E H 0.0412 0.7073 0.4858 0.159 Uiso 0.5 1 calc R . . D 2
H21F H 0.0187 0.7370 0.5349 0.159 Uiso 0.5 1 calc R . . D 2
C22B C -0.0382(2) 0.5495(6) 0.5133(3) 0.0636(16) Uani 0.5 1 d . U . D 2
H22C H -0.0406 0.6339 0.5016 0.076 Uiso 0.5 1 calc R . . D 2
H22D H -0.0637 0.5100 0.4840 0.076 Uiso 0.5 1 calc R . . D 2
C23B C -0.0405(6) 0.542(3) 0.5765(9) 0.098(5) Uani 0.5 1 d . U . D 2
H23D H -0.0668 0.5774 0.5762 0.147 Uiso 0.5 1 calc R . . D 2
H23E H -0.0396 0.4586 0.5888 0.147 Uiso 0.5 1 calc R . . D 2
H23F H -0.0164 0.5833 0.6065 0.147 Uiso 0.5 1 calc R . . D 2
B1 B 0.12295(12) 0.9965(3) 0.52096(19) 0.0652(10) Uani 1 1 d . . . . .
B2 B 0.13661(12) 0.9401(3) 0.59978(18) 0.0661(10) Uani 1 1 d . . . . .
H2 H 0.1384 0.8432 0.6103 0.079 Uiso 1 1 calc R . . . .
B3 B 0.08650(13) 1.0147(3) 0.5615(2) 0.0744(11) Uani 1 1 d . . . . .
H3 H 0.0555 0.9668 0.5467 0.089 Uiso 1 1 calc R . . . .
B4 B 0.09536(13) 1.1343(3) 0.5161(3) 0.0868(14) Uani 1 1 d . . . . .
H4 H 0.0699 1.1650 0.4720 0.104 Uiso 1 1 calc R . . . .
B5 B 0.15065(14) 1.1339(4) 0.5241(3) 0.0965(16) Uani 1 1 d . . . . .
H5 H 0.1614 1.1635 0.4853 0.116 Uiso 1 1 calc R . . . .
B6 B 0.17583(13) 1.0133(3) 0.5764(2) 0.0732(11) Uani 1 1 d . . . . .
H6A H 0.2032 0.9637 0.5718 0.088 Uiso 1 1 calc R . . . .
B7 B 0.17211(14) 1.0423(4) 0.6510(2) 0.0948(15) Uani 1 1 d . . . . .
H7 H 0.1971 1.0143 0.6962 0.114 Uiso 1 1 calc R . . . .
B8 B 0.11714(15) 1.0418(5) 0.6425(2) 0.0944(15) Uani 1 1 d . . . . .
H8 H 0.1064 1.0135 0.6815 0.113 Uiso 1 1 calc R . . . .
B9 B 0.09223(15) 1.1610(4) 0.5911(3) 0.113(2) Uani 1 1 d . . . . .
H9 H 0.0653 1.2102 0.5974 0.135 Uiso 1 1 calc R . . . .
B10 B 0.13152(16) 1.2339(4) 0.5669(4) 0.124(2) Uani 1 1 d . . . . .
H10 H 0.1299 1.3310 0.5569 0.149 Uiso 1 1 calc R . . . .
B11 B 0.18137(16) 1.1614(4) 0.6042(3) 0.114(2) Uani 1 1 d . . . . .
H11 H 0.2122 1.2100 0.6185 0.136 Uiso 1 1 calc R . . . .
B12 B 0.12206(13) 0.5493(3) 0.31486(17) 0.0644(10) Uani 1 1 d . . . . .
B13 B 0.09599(13) 0.5244(4) 0.23181(18) 0.0780(12) Uani 1 1 d . . . . .
H13 H 0.0718 0.5874 0.2013 0.094 Uiso 1 1 calc R . . . .
B14 B 0.08505(12) 0.4288(4) 0.28746(17) 0.0672(10) Uani 1 1 d . . . . .
H14 H 0.0535 0.4286 0.2932 0.081 Uiso 1 1 calc R . . . .
B15 B 0.13429(13) 0.4084(3) 0.35356(17) 0.0654(10) Uani 1 1 d . . . . .
H15 H 0.1350 0.3948 0.4026 0.078 Uiso 1 1 calc R . . . .
B16 B 0.17480(12) 0.4901(4) 0.33787(17) 0.0667(10) Uani 1 1 d . . . . .
H16 H 0.2021 0.5297 0.3767 0.080 Uiso 1 1 calc R . . . .
B17 B 0.15093(14) 0.5618(5) 0.26255(19) 0.0850(13) Uani 1 1 d . . . . .
H17 H 0.1626 0.6489 0.2520 0.102 Uiso 1 1 calc R . . . .
B18 B 0.13192(15) 0.4489(6) 0.2045(2) 0.1004(17) Uani 1 1 d . . . . .
H18 H 0.1313 0.4596 0.1553 0.120 Uiso 1 1 calc R . . . .
B19 B 0.09147(13) 0.3680(4) 0.21960(19) 0.0793(12) Uani 1 1 d . . . . .
H19 H 0.0645 0.3266 0.1809 0.095 Uiso 1 1 calc R . . . .
B20 B 0.11538(15) 0.2976(4) 0.2945(2) 0.0789(12) Uani 1 1 d . . . . .
H20 H 0.1039 0.2098 0.3045 0.095 Uiso 1 1 calc R . . . .
B21 B 0.17032(14) 0.3356(4) 0.3248(2) 0.0831(13) Uani 1 1 d . . . . .
H21 H 0.1948 0.2724 0.3545 0.100 Uiso 1 1 calc R . . . .
B22 B 0.18052(14) 0.4308(5) 0.2691(2) 0.0967(16) Uani 1 1 d . . . . .
H22 H 0.2117 0.4308 0.2623 0.116 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
N1 C7 1.502(4) . ?
N1 C9 1.510(4) . ?
N1 C11 1.503(4) . ?
N1 C13 1.515(4) . ?
N2 C17 1.466(5) 2 ?
N2 C17 1.466(5) . ?
N2 C15 1.490(13) . ?
N2 C15 1.490(13) 2 ?
N2 C15A 1.527(12) 2 ?
N2 C15A 1.527(12) . ?
N3 C20 1.516(6) . ?
N3 C20 1.516(6) 5_566 ?
N3 C22 1.459(6) . ?
N3 C22 1.459(6) 5_566 ?
N3 C20B 1.541(6) . ?
N3 C20B 1.541(6) 5_566 ?
N3 C22B 1.506(6) 5_566 ?
N3 C22B 1.506(6) . ?
C1 H1 0.98(6) . ?
C1 B7 1.677(6) . ?
C1 B8 1.713(8) . ?
C1 B9 1.690(6) . ?
C1 B10 1.688(9) . ?
C1 B11 1.697(9) . ?
C2 C3 1.190(5) . ?
C2 B1 1.533(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.196(5) . ?
C5 B12 1.535(5) . ?
C6 H6 1.1000 . ?
C6 B18 1.676(7) . ?
C6 B19 1.698(5) . ?
C6 B20 1.685(6) . ?
C6 B21 1.685(6) . ?
C6 B22 1.693(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.523(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.539(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.501(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C18 1.577(12) . ?
C17 C18A 1.732(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.532(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.466(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.47(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.505(17) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C20B C21B 1.478(13) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B C23B 1.45(2) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
B1 B2 1.771(6) . ?
B1 B3 1.764(6) . ?
B1 B4 1.770(5) . ?
B1 B5 1.773(5) . ?
B1 B6 1.761(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.781(5) . ?
B2 B6 1.766(6) . ?
B2 B7 1.742(6) . ?
B2 B8 1.748(6) . ?
B3 H3 1.1000 . ?
B3 B4 1.761(6) . ?
B3 B8 1.758(6) . ?
B3 B9 1.742(6) . ?
B4 H4 1.1000 . ?
B4 B5 1.780(6) . ?
B4 B9 1.742(8) . ?
B4 B10 1.728(6) . ?
B5 H5 1.1000 . ?
B5 B6 1.781(6) . ?
B5 B10 1.729(8) . ?
B5 B11 1.742(8) . ?
B6 H6A 1.1000 . ?
B6 B7 1.747(7) . ?
B6 B11 1.747(6) . ?
B7 H7 1.1000 . ?
B7 B8 1.767(7) . ?
B7 B11 1.782(8) . ?
B8 H8 1.1000 . ?
B8 B9 1.757(8) . ?
B9 H9 1.1000 . ?
B9 B10 1.777(9) . ?
B10 H10 1.1000 . ?
B10 B11 1.761(7) . ?
B11 H11 1.1000 . ?
B12 B13 1.769(5) . ?
B12 B14 1.773(6) . ?
B12 B15 1.766(5) . ?
B12 B16 1.767(5) . ?
B12 B17 1.763(6) . ?
B13 H13 1.1000 . ?
B13 B14 1.770(6) . ?
B13 B17 1.754(6) . ?
B13 B18 1.738(7) . ?
B13 B19 1.760(7) . ?
B14 H14 1.1000 . ?
B14 B15 1.785(5) . ?
B14 B19 1.743(5) . ?
B14 B20 1.748(6) . ?
B15 H15 1.1000 . ?
B15 B16 1.759(5) . ?
B15 B20 1.752(6) . ?
B15 B21 1.746(6) . ?
B16 H16 1.1000 . ?
B16 B17 1.775(5) . ?
B16 B21 1.741(6) . ?
B16 B22 1.744(6) . ?
B17 H17 1.1000 . ?
B17 B18 1.753(7) . ?
B17 B22 1.734(8) . ?
B18 H18 1.1000 . ?
B18 B19 1.746(7) . ?
B18 B22 1.752(6) . ?
B19 H19 1.1000 . ?
B19 B20 1.760(6) . ?
B20 H20 1.1000 . ?
B20 B21 1.756(6) . ?
B21 H21 1.1000 . ?
B21 B22 1.757(7) . ?
B22 H22 1.1000 . ?

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
C7 N1 C9 110.7(2) . . ?
C7 N1 C11 106.8(2) . . ?
C7 N1 C13 110.1(3) . . ?
C9 N1 C13 108.0(3) . . ?
C11 N1 C9 110.6(3) . . ?
C11 N1 C13 110.6(2) . . ?
C17 N2 C17 111.6(6) 2 . ?
C17 N2 C15 99.5(6) . 2 ?
C17 N2 C15 99.5(6) 2 . ?
C17 N2 C15 101.4(7) 2 2 ?
C17 N2 C15 101.4(7) . . ?
C17 N2 C15A 102.7(6) 2 2 ?
C17 N2 C15A 127.3(7) 2 . ?
C17 N2 C15A 127.3(7) . 2 ?
C17 N2 C15A 102.7(6) . . ?
C15 N2 C15 142.4(12) 2 . ?
C15A N2 C15A 85.4(9) 2 . ?
C20 N3 C20 180.0(5) 5_566 . ?
C22 N3 C20 114.6(4) . . ?
C22 N3 C20 65.4(4) 5_566 . ?
C22 N3 C20 114.6(4) 5_566 5_566 ?
C22 N3 C20 65.4(4) . 5_566 ?
C22 N3 C22 180.0 5_566 . ?
C20B N3 C20B 180.0(4) . 5_566 ?
C22B N3 C20B 71.5(4) . 5_566 ?
C22B N3 C20B 71.5(4) 5_566 . ?
C22B N3 C20B 108.5(4) . . ?
C22B N3 C20B 108.5(4) 5_566 5_566 ?
C22B N3 C22B 180.0(5) 5_566 . ?
B7 C1 H1 117.4 . . ?
B7 C1 B8 62.8(3) . . ?
B7 C1 B9 114.7(3) . . ?
B7 C1 B10 115.4(4) . . ?
B7 C1 B11 63.8(3) . . ?
B8 C1 H1 117.6 . . ?
B9 C1 H1 117.6 . . ?
B9 C1 B8 62.1(3) . . ?
B9 C1 B11 115.8(4) . . ?
B10 C1 H1 117.3 . . ?
B10 C1 B8 115.1(3) . . ?
B10 C1 B9 63.5(4) . . ?
B10 C1 B11 62.7(4) . . ?
B11 C1 H1 116.6 . . ?
B11 C1 B8 116.0(3) . . ?
C3 C2 B1 173.0(4) . . ?
C2 C3 C4 176.1(4) . . ?
C5 C4 C3 176.2(4) . . ?
C4 C5 B12 172.9(4) . . ?
B18 C6 H6 118.0 . . ?
B18 C6 B19 62.3(3) . . ?
B18 C6 B20 114.2(3) . . ?
B18 C6 B21 114.7(3) . . ?
B18 C6 B22 62.7(3) . . ?
B19 C6 H6 117.8 . . ?
B20 C6 H6 117.9 . . ?
B20 C6 B19 62.7(2) . . ?
B20 C6 B22 114.5(3) . . ?
B21 C6 H6 117.5 . . ?
B21 C6 B19 114.9(3) . . ?
B21 C6 B20 62.8(3) . . ?
B21 C6 B22 62.7(3) . . ?
B22 C6 H6 117.9 . . ?
B22 C6 B19 114.4(3) . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
N1 C7 C8 115.5(3) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
N1 C9 C10 114.5(3) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
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 . . ?
N1 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
N1 C11 C12 113.6(3) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 N1 114.4(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
N2 C17 H17C 111.3 . . ?
N2 C17 H17D 111.3 . . ?
N2 C17 C18 113.3(6) . . ?
N2 C17 C18A 102.3(5) . . ?
H17A C17 H17B 107.7 . . ?
H17C C17 H17D 109.2 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C18A C17 H17C 111.3 . . ?
C18A C17 H17D 111.3 . . ?
N2 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
N2 C15 C16 115.2(10) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
N3 C20 H20A 108.4 . . ?
N3 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 N3 115.6(7) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
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 . . ?
N3 C22 H22A 107.6 . . ?
N3 C22 H22B 107.6 . . ?
N3 C22 C23 118.7(8) . . ?
H22A C22 H22B 107.1 . . ?
C23 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C15A H15C 109.2 . . ?
N2 C15A H15D 109.2 . . ?
H15C C15A H15D 107.9 . . ?
C16A C15A N2 111.9(9) . . ?
C16A C15A H15C 109.2 . . ?
C16A C15A H15D 109.2 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N3 C20B H20C 108.3 . . ?
N3 C20B H20D 108.3 . . ?
H20C C20B H20D 107.4 . . ?
C21B C20B N3 116.0(6) . . ?
C21B C20B H20C 108.3 . . ?
C21B C20B H20D 108.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N3 C22B H22C 107.1 . . ?
N3 C22B H22D 107.1 . . ?
H22C C22B H22D 106.8 . . ?
C23B C22B N3 120.8(8) . . ?
C23B C22B H22C 107.1 . . ?
C23B C22B H22D 107.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C2 B1 B2 119.1(3) . . ?
C2 B1 B3 123.1(3) . . ?
C2 B1 B4 125.3(3) . . ?
C2 B1 B5 121.3(4) . . ?
C2 B1 B6 118.1(3) . . ?
B2 B1 B5 108.7(3) . . ?
B3 B1 B2 60.5(2) . . ?
B3 B1 B4 59.8(2) . . ?
B3 B1 B5 108.8(3) . . ?
B4 B1 B2 108.1(3) . . ?
B4 B1 B5 60.3(2) . . ?
B6 B1 B2 60.0(2) . . ?
B6 B1 B3 108.7(3) . . ?
B6 B1 B4 108.4(3) . . ?
B6 B1 B5 60.5(2) . . ?
B1 B2 H2 122.4 . . ?
B1 B2 B3 59.6(2) . . ?
B3 B2 H2 122.0 . . ?
B6 B2 B1 59.7(2) . . ?
B6 B2 H2 121.7 . . ?
B6 B2 B3 107.7(3) . . ?
B7 B2 B1 107.2(3) . . ?
B7 B2 H2 121.7 . . ?
B7 B2 B3 108.0(3) . . ?
B7 B2 B6 59.7(3) . . ?
B7 B2 B8 60.8(3) . . ?
B8 B2 B1 107.5(3) . . ?
B8 B2 H2 121.3 . . ?
B8 B2 B3 59.7(2) . . ?
B8 B2 B6 108.6(3) . . ?
B1 B3 B2 59.9(2) . . ?
B1 B3 H3 121.9 . . ?
B2 B3 H3 122.2 . . ?
B4 B3 B1 60.3(2) . . ?
B4 B3 B2 108.0(3) . . ?
B4 B3 H3 121.5 . . ?
B8 B3 B1 107.4(3) . . ?
B8 B3 B2 59.2(2) . . ?
B8 B3 H3 122.0 . . ?
B8 B3 B4 108.0(3) . . ?
B9 B3 B1 107.5(3) . . ?
B9 B3 B2 107.3(3) . . ?
B9 B3 H3 122.1 . . ?
B9 B3 B4 59.6(3) . . ?
B9 B3 B8 60.3(3) . . ?
B1 B4 H4 122.6 . . ?
B1 B4 B5 59.9(2) . . ?
B3 B4 B1 60.0(2) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B5 108.6(3) . . ?
B5 B4 H4 121.7 . . ?
B9 B4 B1 107.2(3) . . ?
B9 B4 B3 59.6(3) . . ?
B9 B4 H4 121.4 . . ?
B9 B4 B5 108.5(4) . . ?
B10 B4 B1 107.0(3) . . ?
B10 B4 B3 109.0(4) . . ?
B10 B4 H4 121.5 . . ?
B10 B4 B5 59.0(3) . . ?
B10 B4 B9 61.6(4) . . ?
B1 B5 B4 59.7(2) . . ?
B1 B5 H5 122.5 . . ?
B1 B5 B6 59.4(2) . . ?
B4 B5 H5 122.2 . . ?
B4 B5 B6 107.1(3) . . ?
B6 B5 H5 122.4 . . ?
B10 B5 B1 106.8(4) . . ?
B10 B5 B4 59.0(3) . . ?
B10 B5 H5 122.0 . . ?
B10 B5 B6 107.5(4) . . ?
B10 B5 B11 61.0(3) . . ?
B11 B5 B1 107.3(4) . . ?
B11 B5 B4 107.9(4) . . ?
B11 B5 H5 121.5 . . ?
B11 B5 B6 59.4(3) . . ?
B1 B6 B2 60.3(2) . . ?
B1 B6 B5 60.1(2) . . ?
B1 B6 H6A 122.1 . . ?
B2 B6 B5 108.6(3) . . ?
B2 B6 H6A 121.2 . . ?
B5 B6 H6A 121.8 . . ?
B7 B6 B1 107.4(3) . . ?
B7 B6 B2 59.4(3) . . ?
B7 B6 B5 108.1(3) . . ?
B7 B6 H6A 121.7 . . ?
B11 B6 B1 107.6(3) . . ?
B11 B6 B2 109.0(3) . . ?
B11 B6 B5 59.2(3) . . ?
B11 B6 H6A 121.4 . . ?
B11 B6 B7 61.3(3) . . ?
C1 B7 B2 104.9(3) . . ?
C1 B7 B6 104.0(4) . . ?
C1 B7 H7 124.9 . . ?
C1 B7 B8 59.6(3) . . ?
C1 B7 B11 58.6(3) . . ?
B2 B7 B6 60.8(2) . . ?
B2 B7 H7 122.1 . . ?
B2 B7 B8 59.8(2) . . ?
B2 B7 B11 108.5(3) . . ?
B6 B7 H7 122.5 . . ?
B6 B7 B8 108.6(3) . . ?
B6 B7 B11 59.3(3) . . ?
B8 B7 H7 120.7 . . ?
B8 B7 B11 109.1(3) . . ?
B11 B7 H7 121.3 . . ?
C1 B8 B2 103.1(4) . . ?
C1 B8 B3 103.3(4) . . ?
C1 B8 B7 57.6(3) . . ?
C1 B8 H8 126.2 . . ?
C1 B8 B9 58.3(3) . . ?
B2 B8 B3 61.1(2) . . ?
B2 B8 B7 59.4(2) . . ?
B2 B8 H8 122.4 . . ?
B2 B8 B9 108.1(4) . . ?
B3 B8 B7 107.9(3) . . ?
B3 B8 H8 122.4 . . ?
B7 B8 H8 122.0 . . ?
B9 B8 B3 59.4(3) . . ?
B9 B8 B7 107.2(4) . . ?
B9 B8 H8 121.7 . . ?
C1 B9 B3 105.0(3) . . ?
C1 B9 B4 103.7(4) . . ?
C1 B9 B8 59.6(3) . . ?
C1 B9 H9 125.0 . . ?
C1 B9 B10 58.2(3) . . ?
B3 B9 B4 60.8(3) . . ?
B3 B9 B8 60.3(3) . . ?
B3 B9 H9 122.0 . . ?
B3 B9 B10 107.7(4) . . ?
B4 B9 B8 109.0(3) . . ?
B4 B9 H9 122.6 . . ?
B4 B9 B10 58.8(3) . . ?
B8 B9 H9 120.4 . . ?
B8 B9 B10 108.6(3) . . ?
B10 B9 H9 122.1 . . ?
C1 B10 B4 104.4(4) . . ?
C1 B10 B5 104.9(3) . . ?
C1 B10 B9 58.3(4) . . ?
C1 B10 H10 125.3 . . ?
C1 B10 B11 58.9(3) . . ?
B4 B10 B5 62.0(3) . . ?
B4 B10 B9 59.6(3) . . ?
B4 B10 H10 121.6 . . ?
B4 B10 B11 109.4(3) . . ?
B5 B10 B9 109.2(3) . . ?
B5 B10 H10 121.4 . . ?
B5 B10 B11 59.9(3) . . ?
B9 B10 H10 121.4 . . ?
B11 B10 B9 108.3(4) . . ?
B11 B10 H10 121.0 . . ?
C1 B11 B5 104.0(3) . . ?
C1 B11 B6 103.2(4) . . ?
C1 B11 B7 57.6(3) . . ?
C1 B11 B10 58.4(3) . . ?
C1 B11 H11 125.8 . . ?
B5 B11 B6 61.4(3) . . ?
B5 B11 B7 108.3(3) . . ?
B5 B11 B10 59.1(3) . . ?
B5 B11 H11 122.0 . . ?
B6 B11 B7 59.3(3) . . ?
B6 B11 B10 107.6(3) . . ?
B6 B11 H11 122.5 . . ?
B7 B11 H11 122.1 . . ?
B10 B11 B7 106.8(4) . . ?
B10 B11 H11 122.2 . . ?
C5 B12 B13 125.3(3) . . ?
C5 B12 B14 123.6(3) . . ?
C5 B12 B15 119.1(3) . . ?
C5 B12 B16 118.2(3) . . ?
C5 B12 B17 122.0(3) . . ?
B13 B12 B14 60.0(2) . . ?
B15 B12 B13 108.5(3) . . ?
B15 B12 B14 60.6(2) . . ?
B15 B12 B16 59.7(2) . . ?
B16 B12 B13 108.1(3) . . ?
B16 B12 B14 108.2(3) . . ?
B17 B12 B13 59.6(2) . . ?
B17 B12 B14 107.7(3) . . ?
B17 B12 B15 108.1(3) . . ?
B17 B12 B16 60.4(2) . . ?
B12 B13 H13 121.9 . . ?
B12 B13 B14 60.1(2) . . ?
B14 B13 H13 122.1 . . ?
B17 B13 B12 60.0(2) . . ?
B17 B13 H13 121.2 . . ?
B17 B13 B14 108.2(3) . . ?
B17 B13 B19 108.3(3) . . ?
B18 B13 B12 107.7(3) . . ?
B18 B13 H13 122.0 . . ?
B18 B13 B14 107.1(3) . . ?
B18 B13 B17 60.3(3) . . ?
B18 B13 B19 59.9(3) . . ?
B19 B13 B12 107.5(3) . . ?
B19 B13 H13 122.0 . . ?
B19 B13 B14 59.2(2) . . ?
B12 B14 H14 122.2 . . ?
B12 B14 B15 59.5(2) . . ?
B13 B14 B12 59.9(2) . . ?
B13 B14 H14 121.8 . . ?
B13 B14 B15 107.6(3) . . ?
B15 B14 H14 122.1 . . ?
B19 B14 B12 108.0(3) . . ?
B19 B14 B13 60.1(2) . . ?
B19 B14 H14 121.3 . . ?
B19 B14 B15 108.1(3) . . ?
B19 B14 B20 60.5(2) . . ?
B20 B14 B12 107.1(3) . . ?
B20 B14 B13 108.0(3) . . ?
B20 B14 H14 122.0 . . ?
B20 B14 B15 59.4(2) . . ?
B12 B15 B14 59.9(2) . . ?
B12 B15 H15 122.0 . . ?
B14 B15 H15 122.0 . . ?
B16 B15 B12 60.2(2) . . ?
B16 B15 B14 108.0(3) . . ?
B16 B15 H15 121.7 . . ?
B20 B15 B12 107.3(3) . . ?
B20 B15 B14 59.3(2) . . ?
B20 B15 H15 122.0 . . ?
B20 B15 B16 107.9(3) . . ?
B21 B15 B12 107.4(3) . . ?
B21 B15 B14 107.4(3) . . ?
B21 B15 H15 122.0 . . ?
B21 B15 B16 59.6(2) . . ?
B21 B15 B20 60.3(2) . . ?
B12 B16 H16 122.2 . . ?
B12 B16 B17 59.7(2) . . ?
B15 B16 B12 60.1(2) . . ?
B15 B16 H16 121.5 . . ?
B15 B16 B17 107.9(3) . . ?
B17 B16 H16 122.2 . . ?
B21 B16 B12 107.6(3) . . ?
B21 B16 B15 59.8(2) . . ?
B21 B16 H16 121.7 . . ?
B21 B16 B17 107.6(3) . . ?
B21 B16 B22 60.6(3) . . ?
B22 B16 B12 107.0(3) . . ?
B22 B16 B15 108.2(3) . . ?
B22 B16 H16 122.0 . . ?
B22 B16 B17 59.1(3) . . ?
B12 B17 B16 59.9(2) . . ?
B12 B17 H17 121.9 . . ?
B13 B17 B12 60.4(2) . . ?
B13 B17 B16 108.4(3) . . ?
B13 B17 H17 121.4 . . ?
B16 B17 H17 121.8 . . ?
B18 B17 B12 107.3(3) . . ?
B18 B17 B13 59.4(3) . . ?
B18 B17 B16 107.5(3) . . ?
B18 B17 H17 122.2 . . ?
B22 B17 B12 107.6(3) . . ?
B22 B17 B13 108.2(3) . . ?
B22 B17 B16 59.6(2) . . ?
B22 B17 H17 121.7 . . ?
B22 B17 B18 60.3(3) . . ?
C6 B18 B13 105.8(3) . . ?
C6 B18 B17 105.0(3) . . ?
C6 B18 H18 124.2 . . ?
C6 B18 B19 59.4(3) . . ?
C6 B18 B22 59.2(3) . . ?
B13 B18 B17 60.3(3) . . ?
B13 B18 H18 121.8 . . ?
B13 B18 B19 60.7(3) . . ?
B13 B18 B22 108.2(3) . . ?
B17 B18 H18 122.4 . . ?
B19 B18 B17 109.0(3) . . ?
B19 B18 H18 120.5 . . ?
B19 B18 B22 109.1(4) . . ?
B22 B18 B17 59.3(3) . . ?
B22 B18 H18 121.4 . . ?
C6 B19 B13 103.9(3) . . ?
C6 B19 B14 104.4(3) . . ?
C6 B19 B18 58.2(3) . . ?
C6 B19 H19 125.3 . . ?
C6 B19 B20 58.3(2) . . ?
B13 B19 H19 122.4 . . ?
B13 B19 B20 107.9(3) . . ?
B14 B19 B13 60.7(2) . . ?
B14 B19 B18 108.0(3) . . ?
B14 B19 H19 122.0 . . ?
B14 B19 B20 59.9(2) . . ?
B18 B19 B13 59.4(3) . . ?
B18 B19 H19 122.0 . . ?
B18 B19 B20 107.2(3) . . ?
B20 B19 H19 121.8 . . ?
C6 B20 B14 104.7(3) . . ?
C6 B20 B15 104.8(3) . . ?
C6 B20 B19 59.0(2) . . ?
C6 B20 H20 124.9 . . ?
C6 B20 B21 58.6(2) . . ?
B14 B20 B15 61.3(2) . . ?
B14 B20 B19 59.6(2) . . ?
B14 B20 H20 122.0 . . ?
B14 B20 B21 108.6(3) . . ?
B15 B20 B19 108.9(3) . . ?
B15 B20 H20 121.8 . . ?
B15 B20 B21 59.7(2) . . ?
B19 B20 H20 121.2 . . ?
B21 B20 B19 108.3(3) . . ?
B21 B20 H20 121.4 . . ?
C6 B21 B15 105.0(3) . . ?
C6 B21 B16 105.2(3) . . ?
C6 B21 B20 58.6(2) . . ?
C6 B21 H21 124.6 . . ?
C6 B21 B22 58.9(3) . . ?
B15 B21 B20 60.0(2) . . ?
B15 B21 H21 122.1 . . ?
B15 B21 B22 108.2(3) . . ?
B16 B21 B15 60.6(2) . . ?
B16 B21 B20 108.5(3) . . ?
B16 B21 H21 121.9 . . ?
B16 B21 B22 59.8(3) . . ?
B20 B21 H21 121.5 . . ?
B20 B21 B22 107.9(3) . . ?
B22 B21 H21 121.6 . . ?
C6 B22 B16 104.7(3) . . ?
C6 B22 B17 105.0(3) . . ?
C6 B22 B18 58.2(3) . . ?
C6 B22 B21 58.4(3) . . ?
C6 B22 H22 125.1 . . ?
B16 B22 B18 109.0(3) . . ?
B16 B22 B21 59.6(2) . . ?
B16 B22 H22 121.7 . . ?
B17 B22 B16 61.4(2) . . ?
B17 B22 B18 60.4(3) . . ?
B17 B22 B21 108.7(3) . . ?
B17 B22 H22 121.4 . . ?
B18 B22 B21 107.4(3) . . ?
B18 B22 H22 121.5 . . ?
B21 B22 H22 121.8 . . ?

_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_171023_zk_3py_h
_database_code_depnum_ccdc_archive 'CCDC 1910717'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H26 B11 Cu N2'
_chemical_formula_sum            'C15 H26 B11 Cu N2'
_chemical_formula_weight         416.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o B CU'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.3718(8)
_cell_length_b                   11.5149(11)
_cell_length_c                   13.4954(9)
_cell_angle_alpha                102.473(7)
_cell_angle_beta                 106.926(7)
_cell_angle_gamma                107.523(9)
_cell_volume                     1119.18(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3927
_cell_measurement_theta_min      2.9707
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7225
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246   77.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   77.0000 -150.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0552553000
_diffrn_orient_matrix_UB_12      -0.0220079000
_diffrn_orient_matrix_UB_13      -0.0566896000
_diffrn_orient_matrix_UB_21      0.0703234000
_diffrn_orient_matrix_UB_22      -0.0127522000
_diffrn_orient_matrix_UB_23      -0.0133602000
_diffrn_orient_matrix_UB_31      -0.0353344000
_diffrn_orient_matrix_UB_32      -0.0636043000
_diffrn_orient_matrix_UB_33      0.0014108000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3361
_reflns_number_total             4083
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.313
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.047
_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)+(0.0502P)²+0.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C15(H15A,H15B,H15C)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3A), B4(H4A), B5(H5), B6(H6A), B7(H7A), B8(H8A), B9(H9),
 B10(H10A), B11(H11)
2.d Boron cage BH refined with riding coordinates and stretchable bonds:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64818(5) 0.78832(3) 0.35107(2) 0.03691(15) Uani 1 1 d . . . . .
N1 N 0.4951(3) 0.7299(2) 0.18872(18) 0.0442(6) Uani 1 1 d . . . . .
N2 N 0.7644(3) 0.6622(2) 0.35844(17) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.9364(4) 0.8747(3) 0.8597(2) 0.0417(7) Uani 1 1 d . . . . .
H1 H 0.9833(16) 0.8704(3) 0.932(2) 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.6952(4) 0.9042(2) 0.5031(2) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.6168(5) 0.9377(3) 0.4314(2) 0.0424(7) Uani 1 1 d . . . . .
H3 H 0.561(4) 0.981(3) 0.396(2) 0.051 Uiso 1 1 d R . . . .
C4 C 0.4017(5) 0.6044(3) 0.1305(3) 0.0555(9) Uani 1 1 d . . . . .
H4 H 0.4093 0.5458 0.1677 0.067 Uiso 1 1 calc R . . . .
C5 C 0.2951(6) 0.5548(4) 0.0200(3) 0.0700(11) Uani 1 1 d . . . . .
C6 C 0.2901(7) 0.6434(5) -0.0325(3) 0.0965(16) Uani 1 1 d . . . . .
H6 H 0.2226 0.6157 -0.1076 0.116 Uiso 1 1 calc R . . . .
C7 C 0.3837(7) 0.7724(5) 0.0246(3) 0.0987(16) Uani 1 1 d . . . . .
H7 H 0.3799 0.8324 -0.0114 0.118 Uiso 1 1 calc R . . . .
C8 C 0.4833(5) 0.8130(4) 0.1351(3) 0.0647(10) Uani 1 1 d . . . . .
H8 H 0.5442 0.9010 0.1736 0.078 Uiso 1 1 calc R . . . .
C9 C 0.1950(8) 0.4105(4) -0.0372(4) 0.118(2) Uani 1 1 d . . . . .
H9A H 0.2513 0.3662 0.0050 0.177 Uiso 1 1 calc GR . . . .
H9B H 0.1991 0.3878 -0.1089 0.177 Uiso 1 1 calc GR . . . .
H9C H 0.0711 0.3859 -0.0440 0.177 Uiso 1 1 calc GR . . . .
C10 C 0.9343(4) 0.6928(3) 0.3622(2) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.9950 0.7744 0.3611 0.049 Uiso 1 1 calc R . . . .
C11 C 1.0244(4) 0.6105(3) 0.3676(2) 0.0418(7) Uani 1 1 d . . . . .
C12 C 0.9323(4) 0.4907(3) 0.3700(3) 0.0470(8) Uani 1 1 d . . . . .
H12 H 0.9883 0.4324 0.3744 0.056 Uiso 1 1 calc R . . . .
C13 C 0.7591(4) 0.4572(3) 0.3660(3) 0.0487(8) Uani 1 1 d . . . . .
H13 H 0.6958 0.3757 0.3663 0.058 Uiso 1 1 calc R . . . .
C14 C 0.6797(4) 0.5448(3) 0.3617(2) 0.0430(7) Uani 1 1 d . . . . .
H14 H 0.5628 0.5222 0.3610 0.052 Uiso 1 1 calc R . . . .
C15 C 1.2155(5) 0.6534(4) 0.3731(4) 0.0764(12) Uani 1 1 d . . . . .
H15A H 1.2145 0.6282 0.3002 0.115 Uiso 1 1 calc GR . . . .
H15B H 1.2799 0.6138 0.4165 0.115 Uiso 1 1 calc GR . . . .
H15C H 1.2744 0.7456 0.4060 0.115 Uiso 1 1 calc GR . . . .
B1 B 0.7787(4) 0.8890(3) 0.6169(2) 0.0313(7) Uani 1 1 d . . . . .
B2 B 0.9350(5) 0.8136(3) 0.6512(3) 0.0389(8) Uani 1 1 d . . . . .
H2 H 0.9830 0.7697 0.5912 0.047 Uiso 1 1 calc R . . . .
B3 B 0.7089(5) 0.7409(3) 0.6441(2) 0.0384(8) Uani 1 1 d . . . . .
H3A H 0.6103 0.6499 0.5791 0.046 Uiso 1 1 calc R . . . .
B4 B 0.6434(5) 0.8672(3) 0.6976(3) 0.0359(7) Uani 1 1 d . . . . .
H4A H 0.5017 0.8580 0.6671 0.043 Uiso 1 1 calc R . . . .
B5 B 0.8275(5) 1.0176(3) 0.7370(2) 0.0354(7) Uani 1 1 d . . . . .
H5 H 0.8054 1.1059 0.7321 0.042 Uiso 1 1 calc R . . . .
B6 B 1.0078(5) 0.9846(3) 0.7084(3) 0.0379(8) Uani 1 1 d . . . . .
H6A H 1.1029 1.0517 0.6851 0.045 Uiso 1 1 calc R . . . .
B7 B 1.0775(5) 0.8955(4) 0.7911(3) 0.0449(9) Uani 1 1 d . . . . .
H7A H 1.2189 0.9044 0.8232 0.054 Uiso 1 1 calc R . . . .
B8 B 0.8937(5) 0.7465(3) 0.7519(3) 0.0439(9) Uani 1 1 d . . . . .
H8A H 0.9158 0.6586 0.7587 0.053 Uiso 1 1 calc R . . . .
B9 B 0.7155(5) 0.7794(3) 0.7801(3) 0.0401(8) Uani 1 1 d . . . . .
H9 H 0.6222 0.7131 0.8050 0.048 Uiso 1 1 calc R . . . .
B10 B 0.7891(5) 0.9489(3) 0.8368(3) 0.0397(8) Uani 1 1 d . . . . .
H10A H 0.7436 0.9926 0.8984 0.048 Uiso 1 1 calc R . . . .
B11 B 1.0125(5) 1.0205(3) 0.8434(3) 0.0412(8) Uani 1 1 d . . . . .
H11 H 1.1119 1.1105 0.9094 0.049 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
Cu1 N1 2.026(2) . ?
Cu1 N2 1.980(2) . ?
Cu1 C2 2.044(3) . ?
Cu1 C3 1.958(3) . ?
N1 C4 1.337(4) . ?
N1 C8 1.328(4) . ?
N2 C10 1.341(4) . ?
N2 C14 1.341(4) . ?
C1 H1 0.95(3) . ?
C1 B7 1.695(5) . ?
C1 B8 1.696(4) . ?
C1 B9 1.700(5) . ?
C1 B10 1.695(5) . ?
C1 B11 1.694(5) . ?
C2 C3 1.208(4) . ?
C2 B1 1.562(4) . ?
C3 H3 0.90(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 C6 1.366(6) . ?
C5 C9 1.514(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(5) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 C12 1.375(4) . ?
C11 C15 1.500(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 B2 1.785(4) . ?
B1 B3 1.784(4) . ?
B1 B4 1.788(5) . ?
B1 B5 1.789(4) . ?
B1 B6 1.783(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.788(5) . ?
B2 B6 1.787(5) . ?
B2 B7 1.765(5) . ?
B2 B8 1.768(5) . ?
B3 H3A 1.1000 . ?
B3 B4 1.787(5) . ?
B3 B8 1.762(5) . ?
B3 B9 1.773(4) . ?
B4 H4A 1.1000 . ?
B4 B5 1.781(5) . ?
B4 B9 1.759(5) . ?
B4 B10 1.764(4) . ?
B5 H5 1.1000 . ?
B5 B6 1.787(5) . ?
B5 B10 1.761(5) . ?
B5 B11 1.765(5) . ?
B6 H6A 1.1000 . ?
B6 B7 1.764(5) . ?
B6 B11 1.765(5) . ?
B7 H7A 1.1000 . ?
B7 B8 1.771(5) . ?
B7 B11 1.767(5) . ?
B8 H8A 1.1000 . ?
B8 B9 1.767(5) . ?
B9 H9 1.1000 . ?
B9 B10 1.770(5) . ?
B10 H10A 1.1000 . ?
B10 B11 1.768(5) . ?
B11 H11 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 C2 144.17(11) . . ?
N2 Cu1 N1 102.47(9) . . ?
N2 Cu1 C2 112.47(10) . . ?
C3 Cu1 N1 110.31(11) . . ?
C3 Cu1 N2 147.21(11) . . ?
C3 Cu1 C2 35.06(11) . . ?
C4 N1 Cu1 120.9(2) . . ?
C8 N1 Cu1 122.2(2) . . ?
C8 N1 C4 117.0(3) . . ?
C10 N2 Cu1 120.54(19) . . ?
C10 N2 C14 117.3(3) . . ?
C14 N2 Cu1 122.2(2) . . ?
B7 C1 H1 117.4 . . ?
B7 C1 B8 63.0(2) . . ?
B7 C1 B9 115.1(2) . . ?
B8 C1 H1 117.5 . . ?
B8 C1 B9 62.7(2) . . ?
B9 C1 H1 117.5 . . ?
B10 C1 H1 117.5 . . ?
B10 C1 B7 115.1(2) . . ?
B10 C1 B8 114.9(2) . . ?
B10 C1 B9 62.8(2) . . ?
B11 C1 H1 117.4 . . ?
B11 C1 B7 62.8(2) . . ?
B11 C1 B8 115.1(2) . . ?
B11 C1 B9 115.1(2) . . ?
B11 C1 B10 62.9(2) . . ?
C3 C2 Cu1 68.58(18) . . ?
C3 C2 B1 162.7(3) . . ?
B1 C2 Cu1 128.16(19) . . ?
Cu1 C3 H3 122(2) . . ?
C2 C3 Cu1 76.36(19) . . ?
C2 C3 H3 162(2) . . ?
N1 C4 H4 117.3 . . ?
N1 C4 C5 125.4(3) . . ?
C5 C4 H4 117.3 . . ?
C4 C5 C9 120.7(4) . . ?
C6 C5 C4 115.8(4) . . ?
C6 C5 C9 123.5(4) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
N1 C8 C7 121.7(4) . . ?
N1 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10 118.0 . . ?
N2 C10 C11 124.0(3) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 C15 120.4(3) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C15 122.7(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 122.3(3) . . ?
N2 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 B1 B2 126.5(2) . . ?
C2 B1 B3 123.8(2) . . ?
C2 B1 B4 118.3(2) . . ?
C2 B1 B5 117.3(2) . . ?
C2 B1 B6 122.3(2) . . ?
B2 B1 B4 108.0(2) . . ?
B2 B1 B5 108.1(2) . . ?
B3 B1 B2 60.13(19) . . ?
B3 B1 B4 60.07(18) . . ?
B3 B1 B5 108.0(2) . . ?
B4 B1 B5 59.74(18) . . ?
B6 B1 B2 60.09(19) . . ?
B6 B1 B3 108.2(2) . . ?
B6 B1 B4 107.8(2) . . ?
B6 B1 B5 60.03(18) . . ?
B1 B2 H2 122.2 . . ?
B1 B2 B3 59.89(18) . . ?
B1 B2 B6 59.89(18) . . ?
B3 B2 H2 121.9 . . ?
B6 B2 H2 121.9 . . ?
B6 B2 B3 107.8(2) . . ?
B7 B2 B1 107.3(2) . . ?
B7 B2 H2 122.0 . . ?
B7 B2 B3 107.6(2) . . ?
B7 B2 B6 59.56(18) . . ?
B7 B2 B8 60.1(2) . . ?
B8 B2 B1 107.0(2) . . ?
B8 B2 H2 122.2 . . ?
B8 B2 B3 59.38(19) . . ?
B8 B2 B6 107.5(2) . . ?
B1 B3 B2 59.99(18) . . ?
B1 B3 H3A 122.0 . . ?
B1 B3 B4 60.08(18) . . ?
B2 B3 H3A 121.7 . . ?
B4 B3 B2 107.9(2) . . ?
B4 B3 H3A 122.1 . . ?
B8 B3 B1 107.4(2) . . ?
B8 B3 B2 59.76(19) . . ?
B8 B3 H3A 122.1 . . ?
B8 B3 B4 107.2(2) . . ?
B8 B3 B9 60.0(2) . . ?
B9 B3 B1 107.3(2) . . ?
B9 B3 B2 107.8(2) . . ?
B9 B3 H3A 122.1 . . ?
B9 B3 B4 59.19(18) . . ?
B1 B4 H4A 121.9 . . ?
B3 B4 B1 59.85(18) . . ?
B3 B4 H4A 121.6 . . ?
B5 B4 B1 60.16(18) . . ?
B5 B4 B3 108.2(2) . . ?
B5 B4 H4A 121.7 . . ?
B9 B4 B1 107.8(2) . . ?
B9 B4 B3 60.00(18) . . ?
B9 B4 H4A 121.7 . . ?
B9 B4 B5 108.0(2) . . ?
B9 B4 B10 60.31(18) . . ?
B10 B4 B1 107.6(2) . . ?
B10 B4 B3 108.1(2) . . ?
B10 B4 H4A 121.8 . . ?
B10 B4 B5 59.55(18) . . ?
B1 B5 H5 122.0 . . ?
B4 B5 B1 60.10(18) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B6 107.9(2) . . ?
B6 B5 B1 59.83(18) . . ?
B6 B5 H5 121.9 . . ?
B10 B5 B1 107.7(2) . . ?
B10 B5 B4 59.75(18) . . ?
B10 B5 H5 121.8 . . ?
B10 B5 B6 107.9(2) . . ?
B10 B5 B11 60.2(2) . . ?
B11 B5 B1 107.4(2) . . ?
B11 B5 B4 107.8(2) . . ?
B11 B5 H5 122.0 . . ?
B11 B5 B6 59.60(19) . . ?
B1 B6 B2 60.02(18) . . ?
B1 B6 B5 60.15(18) . . ?
B1 B6 H6A 121.9 . . ?
B2 B6 B5 108.1(2) . . ?
B2 B6 H6A 121.7 . . ?
B5 B6 H6A 121.8 . . ?
B7 B6 B1 107.4(2) . . ?
B7 B6 B2 59.62(19) . . ?
B7 B6 B5 107.6(2) . . ?
B7 B6 H6A 122.1 . . ?
B7 B6 B11 60.07(19) . . ?
B11 B6 B1 107.7(2) . . ?
B11 B6 B2 107.9(2) . . ?
B11 B6 B5 59.59(19) . . ?
B11 B6 H6A 121.9 . . ?
C1 B7 B2 104.9(3) . . ?
C1 B7 B6 104.7(2) . . ?
C1 B7 H7A 125.0 . . ?
C1 B7 B8 58.5(2) . . ?
C1 B7 B11 58.5(2) . . ?
B2 B7 H7A 121.8 . . ?
B2 B7 B8 60.02(19) . . ?
B2 B7 B11 108.8(2) . . ?
B6 B7 B2 60.82(18) . . ?
B6 B7 H7A 122.0 . . ?
B6 B7 B8 108.4(2) . . ?
B6 B7 B11 59.99(19) . . ?
B8 B7 H7A 121.5 . . ?
B11 B7 H7A 121.4 . . ?
B11 B7 B8 107.9(3) . . ?
C1 B8 B2 104.8(2) . . ?
C1 B8 B3 105.1(2) . . ?
C1 B8 B7 58.49(19) . . ?
C1 B8 H8A 124.9 . . ?
C1 B8 B9 58.76(19) . . ?
B2 B8 B7 59.8(2) . . ?
B2 B8 H8A 121.9 . . ?
B3 B8 B2 60.86(19) . . ?
B3 B8 B7 108.6(2) . . ?
B3 B8 H8A 121.7 . . ?
B3 B8 B9 60.3(2) . . ?
B7 B8 H8A 121.5 . . ?
B9 B8 B2 108.9(2) . . ?
B9 B8 B7 108.1(2) . . ?
B9 B8 H8A 121.1 . . ?
C1 B9 B3 104.4(2) . . ?
C1 B9 B4 104.5(2) . . ?
C1 B9 B8 58.53(19) . . ?
C1 B9 H9 125.2 . . ?
C1 B9 B10 58.43(18) . . ?
B3 B9 H9 122.1 . . ?
B4 B9 B3 60.81(18) . . ?
B4 B9 B8 108.3(2) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 60.01(18) . . ?
B8 B9 B3 59.68(19) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B10 107.8(2) . . ?
B10 B9 B3 108.6(2) . . ?
B10 B9 H9 121.4 . . ?
C1 B10 B4 104.5(2) . . ?
C1 B10 B5 104.6(2) . . ?
C1 B10 B9 58.73(19) . . ?
C1 B10 H10A 125.1 . . ?
C1 B10 B11 58.5(2) . . ?
B4 B10 B9 59.68(18) . . ?
B4 B10 H10A 122.2 . . ?
B4 B10 B11 108.4(2) . . ?
B5 B10 B4 60.70(18) . . ?
B5 B10 B9 108.4(2) . . ?
B5 B10 H10A 122.0 . . ?
B5 B10 B11 60.03(19) . . ?
B9 B10 H10A 121.4 . . ?
B11 B10 B9 108.1(3) . . ?
B11 B10 H10A 121.4 . . ?
C1 B11 B5 104.5(2) . . ?
C1 B11 B6 104.7(2) . . ?
C1 B11 B7 58.61(19) . . ?
C1 B11 B10 58.57(19) . . ?
C1 B11 H11 125.1 . . ?
B5 B11 B6 60.80(18) . . ?
B5 B11 B7 108.5(2) . . ?
B5 B11 B10 59.78(19) . . ?
B5 B11 H11 122.1 . . ?
B6 B11 B7 59.94(19) . . ?
B6 B11 B10 108.5(2) . . ?
B6 B11 H11 122.0 . . ?
B7 B11 B10 108.0(2) . . ?
B7 B11 H11 121.4 . . ?
B10 B11 H11 121.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
