# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1541974'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_chemical_name_systematic        AdCAAC-CuTp
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H49 B Cu N7'
_chemical_formula_iupac          ?
_chemical_formula_weight         654.17

_chemical_melting_point          ?

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

_cell_length_a                   16.660(2)
_cell_length_b                   10.3541(14)
_cell_length_c                   19.178(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.520(2)
_cell_angle_gamma                90
_cell_volume                     3302.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9573
_cell_measurement_theta_min      2.2363
_cell_measurement_theta_max      31.4695
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.543
_exptl_crystal_size_min          0.499
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392

_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.72

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            81235
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         31.64
_diffrn_reflns_theta_full        31.64
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             10609
_reflns_number_gt                9439
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1036
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_number_reflns         10609
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+1.5572P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.61375(8) 0.18286(13) 0.78978(8) 0.0165(2) Uani d . . . 1 . .
C C1 0.80622(6) 0.54577(10) 0.73595(6) 0.00995(18) Uani d . . . 1 . .
C C2 0.86491(6) 0.59187(10) 0.79558(6) 0.00994(18) Uani d . . . 1 . .
C C3 0.82414(7) 0.70173(11) 0.83724(6) 0.01206(19) Uani d . . . 1 . .
H H3 0.8058 0.7721 0.8043 0.014 Uiso calc U . R 1 . .
C C4 0.75135(7) 0.64894(12) 0.87432(6) 0.0156(2) Uani d . . . 1 . .
H H4A 0.7252 0.7202 0.8988 0.019 Uiso calc U . R 1 . .
H H4B 0.7116 0.6123 0.8393 0.019 Uiso calc U . R 1 . .
C C5 0.77877(7) 0.54388(13) 0.92724(6) 0.0165(2) Uani d . . . 1 . .
H H5 0.7313 0.5103 0.9511 0.02 Uiso calc U . R 1 . .
C C6 0.81756(8) 0.43389(12) 0.88781(6) 0.0155(2) Uani d . . . 1 . .
H H6A 0.7774 0.3956 0.8537 0.019 Uiso calc U . R 1 . .
H H6B 0.8359 0.3656 0.9212 0.019 Uiso calc U . R 1 . .
C C7 0.88959(7) 0.48467(11) 0.84929(6) 0.01261(19) Uani d . . . 1 . .
H H7 0.9145 0.4113 0.8245 0.015 Uiso calc U . R 1 . .
C C8 0.95168(7) 0.54016(12) 0.90429(6) 0.0150(2) Uani d . . . 1 . .
H H8A 0.9703 0.4711 0.9371 0.018 Uiso calc U . R 1 . .
H H8B 0.9988 0.5734 0.8809 0.018 Uiso calc U . R 1 . .
C C9 0.91324(7) 0.65002(12) 0.94469(6) 0.0148(2) Uani d . . . 1 . .
H H9 0.9538 0.686 0.9801 0.018 Uiso calc U . R 1 . .
C C10 0.84043(8) 0.59978(12) 0.98168(6) 0.0173(2) Uani d . . . 1 . .
H H10A 0.8578 0.5321 1.0158 0.021 Uiso calc U . R 1 . .
H H10B 0.8158 0.6712 1.0073 0.021 Uiso calc U . R 1 . .
C C11 0.88471(7) 0.75735(11) 0.89350(6) 0.0149(2) Uani d . . . 1 . .
H H11A 0.9314 0.7943 0.871 0.018 Uiso calc U . R 1 . .
H H11B 0.8589 0.8274 0.9193 0.018 Uiso calc U . R 1 . .
C C12 0.93730(6) 0.64046(12) 0.75553(6) 0.01267(19) Uani d . . . 1 . .
H H12A 0.9633 0.715 0.7801 0.015 Uiso calc U . R 1 . .
H H12B 0.9777 0.5709 0.7522 0.015 Uiso calc U . R 1 . .
C C13 0.90392(6) 0.68052(11) 0.68233(6) 0.01165(19) Uani d . . . 1 . .
C C14 0.88928(7) 0.82637(12) 0.67489(6) 0.0161(2) Uani d . . . 1 . .
H H14A 0.8592 0.8439 0.6304 0.024 Uiso calc U . R 1 . .
H H14B 0.941 0.8716 0.676 0.024 Uiso calc U . R 1 . .
H H14C 0.8583 0.8567 0.7135 0.024 Uiso calc U . R 1 . .
C C15 0.95852(7) 0.63897(13) 0.62513(6) 0.0171(2) Uani d . . . 1 . .
H H15A 0.9698 0.5463 0.6295 0.026 Uiso calc U . R 1 . .
H H15B 1.0091 0.6873 0.63 0.026 Uiso calc U . R 1 . .
H H15C 0.9317 0.6566 0.5792 0.026 Uiso calc U . R 1 . .
C C16 0.77394(7) 0.59614(10) 0.61425(6) 0.01067(19) Uani d . . . 1 . .
C C17 0.78298(7) 0.49486(11) 0.56632(6) 0.01262(19) Uani d . . . 1 . .
C C18 0.73015(7) 0.49044(12) 0.50677(6) 0.0162(2) Uani d . . . 1 . .
H H18 0.7354 0.4233 0.4736 0.019 Uiso calc U . R 1 . .
C C19 0.67021(8) 0.58243(13) 0.49527(7) 0.0180(2) Uani d . . . 1 . .
H H19 0.6354 0.5787 0.4542 0.022 Uiso calc U . R 1 . .
C C20 0.66111(7) 0.68003(12) 0.54390(6) 0.0165(2) Uani d . . . 1 . .
H H20 0.6196 0.7421 0.5358 0.02 Uiso calc U . R 1 . .
C C21 0.71191(7) 0.68877(11) 0.60468(6) 0.01242(19) Uani d . . . 1 . .
C C22 0.61877(8) 0.74664(14) 0.69713(7) 0.0232(3) Uani d . . . 1 . .
H H22A 0.5728 0.737 0.6631 0.035 Uiso calc U . R 1 . .
H H22B 0.6064 0.812 0.7318 0.035 Uiso calc U . R 1 . .
H H22C 0.6298 0.6639 0.7206 0.035 Uiso calc U . R 1 . .
C C23 0.68098(9) 0.92506(13) 0.62840(8) 0.0227(3) Uani d . . . 1 . .
H H23A 0.7282 0.9491 0.6032 0.034 Uiso calc U . R 1 . .
H H23B 0.674 0.9869 0.6662 0.034 Uiso calc U . R 1 . .
H H23C 0.6331 0.9259 0.5961 0.034 Uiso calc U . R 1 . .
C C24 0.84292(7) 0.38470(12) 0.57676(6) 0.0169(2) Uani d . . . 1 . .
H H24 0.8757 0.3994 0.6215 0.02 Uiso calc U . R 1 . .
C C25 0.89997(9) 0.37980(16) 0.51657(8) 0.0256(3) Uani d . . . 1 . .
H H25A 0.8686 0.3652 0.4723 0.038 Uiso calc U . R 1 . .
H H25B 0.9386 0.3092 0.5248 0.038 Uiso calc U . R 1 . .
H H25C 0.929 0.4619 0.5143 0.038 Uiso calc U . R 1 . .
C C26 0.79914(9) 0.25446(13) 0.58153(7) 0.0239(3) Uani d . . . 1 . .
H H26A 0.7617 0.2583 0.6189 0.036 Uiso calc U . R 1 . .
H H26B 0.8386 0.1858 0.5917 0.036 Uiso calc U . R 1 . .
H H26C 0.7693 0.2363 0.537 0.036 Uiso calc U . R 1 . .
C C27 0.57811(8) 0.39571(14) 0.63933(7) 0.0203(2) Uani d . . . 1 . .
H H27 0.589 0.4697 0.6122 0.024 Uiso calc U . R 1 . .
C C28 0.51731(8) 0.30548(15) 0.62265(8) 0.0251(3) Uani d . . . 1 . .
H H28 0.48 0.3056 0.5832 0.03 Uiso calc U . R 1 . .
C C29 0.52355(8) 0.21667(14) 0.67596(7) 0.0217(3) Uani d . . . 1 . .
H H29 0.4901 0.1431 0.6801 0.026 Uiso calc U . R 1 . .
C C30 0.56496(9) 0.42855(15) 0.92318(8) 0.0255(3) Uani d . . . 1 . .
H H30 0.5435 0.5057 0.9413 0.031 Uiso calc U . R 1 . .
C C31 0.60037(10) 0.32638(18) 0.96006(8) 0.0323(3) Uani d . . . 1 . .
H H31 0.6069 0.3226 1.0096 0.039 Uiso calc U . R 1 . .
C C32 0.62420(10) 0.23370(16) 0.91751(7) 0.0282(3) Uani d . . . 1 . .
H H32 0.6505 0.1552 0.9305 0.034 Uiso calc U . R 1 . .
C C33 0.83063(7) 0.17042(12) 0.77150(7) 0.0174(2) Uani d . . . 1 . .
H H33 0.8798 0.2047 0.7571 0.021 Uiso calc U . R 1 . .
C C34 0.82361(8) 0.05445(13) 0.80773(7) 0.0196(2) Uani d . . . 1 . .
H H34 0.8653 -0.0035 0.8229 0.023 Uiso calc U . R 1 . .
C C35 0.74201(8) 0.04311(12) 0.81650(7) 0.0196(2) Uani d . . . 1 . .
H H35 0.7168 -0.0262 0.8392 0.024 Uiso calc U . R 1 . .
C C00M 0.69300(7) 0.78900(12) 0.65919(6) 0.0151(2) Uani d . . . 1 . .
H H00M 0.7397 0.7925 0.6945 0.018 Uiso calc U . R 1 . .
Cu Cu01 0.72845(2) 0.41324(2) 0.73267(2) 0.01220(5) Uani d . . . 1 . .
H H1 0.5794(11) 0.0951(17) 0.7940(10) 0.019(4) Uiso d . . . 1 . .
N N1 0.56802(9) 0.39249(13) 0.85387(8) 0.0301(3) Uani d . . . 1 . .
N N2 0.60303(6) 0.27502(11) 0.85190(6) 0.0177(2) Uani d . . . 1 . .
N N3 0.61878(6) 0.36280(10) 0.69908(6) 0.01562(19) Uani d . . . 1 . .
N N4 0.58485(6) 0.25081(10) 0.72151(6) 0.01577(19) Uani d . . . 1 . .
N N5 0.75873(6) 0.22690(10) 0.75973(6) 0.01530(19) Uani d . . . 1 . .
N N6 0.70425(6) 0.14698(10) 0.78741(5) 0.01478(18) Uani d . . . 1 . .
N N7 0.82621(6) 0.60350(9) 0.67802(5) 0.00991(16) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N4 . 1.5373(18) ?
B1 N2 . 1.5452(18) ?
B1 N6 . 1.5561(17) ?
B1 H1 . 1.079(18) ?
C1 N7 . 1.3222(14) ?
C1 C2 . 1.5343(15) ?
C1 Cu01 . 1.8857(11) ?
C2 C7 . 1.5524(15) ?
C2 C12 . 1.5528(15) ?
C2 C3 . 1.5685(15) ?
C3 C4 . 1.5429(16) ?
C3 C11 . 1.5428(16) ?
C3 H3 . 1.0 ?
C4 C5 . 1.5380(17) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5317(18) ?
C5 C10 . 1.5325(17) ?
C5 H5 . 1.0 ?
C6 C7 . 1.5399(17) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.5423(16) ?
C7 H7 . 1.0 ?
C8 C9 . 1.5379(17) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5333(18) ?
C9 C11 . 1.5387(17) ?
C9 H9 . 1.0 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.5351(16) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 N7 . 1.5184(14) ?
C13 C15 . 1.5290(16) ?
C13 C14 . 1.5349(17) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C17 . 1.4088(15) ?
C16 C21 . 1.4135(15) ?
C16 N7 . 1.4591(14) ?
C17 C18 . 1.3990(16) ?
C17 C24 . 1.5211(16) ?
C18 C19 . 1.3878(18) ?
C18 H18 . 0.95 ?
C19 C20 . 1.3896(18) ?
C19 H19 . 0.95 ?
C20 C21 . 1.4007(16) ?
C20 H20 . 0.95 ?
C21 C00M . 1.5197(16) ?
C22 C00M . 1.5367(18) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C00M . 1.5359(18) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C26 . 1.5385(19) ?
C24 C25 . 1.5405(19) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 N3 . 1.3390(16) ?
C27 C28 . 1.4006(19) ?
C27 H27 . 0.95 ?
C28 C29 . 1.374(2) ?
C28 H28 . 0.95 ?
C29 N4 . 1.3496(16) ?
C29 H29 . 0.95 ?
C30 C31 . 1.384(2) ?
C30 N1 . 1.385(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.336(2) ?
C31 H31 . 0.95 ?
C32 N2 . 1.3550(16) ?
C32 H32 . 0.95 ?
C33 N5 . 1.3396(15) ?
C33 C34 . 1.3959(18) ?
C33 H33 . 0.95 ?
C34 C35 . 1.3849(19) ?
C34 H34 . 0.95 ?
C35 N6 . 1.3493(16) ?
C35 H35 . 0.95 ?
C00M H00M . 1.0 ?
Cu01 N3 . 1.9700(10) ?
Cu01 N5 . 2.0528(11) ?
N1 N2 . 1.3504(17) ?
N3 N4 . 1.3707(14) ?
N5 N6 . 1.3599(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 B1 N2 . . 109.20(10) ?
N4 B1 N6 . . 109.74(10) ?
N2 B1 N6 . . 109.15(10) ?
N4 B1 H1 . . 108.0(10) ?
N2 B1 H1 . . 112.0(10) ?
N6 B1 H1 . . 108.7(10) ?
N7 C1 C2 . . 107.68(9) ?
N7 C1 Cu01 . . 120.59(8) ?
C2 C1 Cu01 . . 131.03(8) ?
C1 C2 C7 . . 113.75(9) ?
C1 C2 C12 . . 102.18(9) ?
C7 C2 C12 . . 112.19(9) ?
C1 C2 C3 . . 109.22(9) ?
C7 C2 C3 . . 106.61(9) ?
C12 C2 C3 . . 113.01(9) ?
C4 C3 C11 . . 107.99(9) ?
C4 C3 C2 . . 110.79(9) ?
C11 C3 C2 . . 109.99(9) ?
C4 C3 H3 . . 109.3 ?
C11 C3 H3 . . 109.3 ?
C2 C3 H3 . . 109.3 ?
C5 C4 C3 . . 110.16(9) ?
C5 C4 H4A . . 109.6 ?
C3 C4 H4A . . 109.6 ?
C5 C4 H4B . . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
C6 C5 C10 . . 109.38(10) ?
C6 C5 C4 . . 108.50(9) ?
C10 C5 C4 . . 110.00(10) ?
C6 C5 H5 . . 109.7 ?
C10 C5 H5 . . 109.7 ?
C4 C5 H5 . . 109.7 ?
C5 C6 C7 . . 110.35(10) ?
C5 C6 H6A . . 109.6 ?
C7 C6 H6A . . 109.6 ?
C5 C6 H6B . . 109.6 ?
C7 C6 H6B . . 109.6 ?
H6A C6 H6B . . 108.1 ?
C6 C7 C8 . . 107.98(9) ?
C6 C7 C2 . . 112.33(9) ?
C8 C7 C2 . . 109.06(9) ?
C6 C7 H7 . . 109.1 ?
C8 C7 H7 . . 109.1 ?
C2 C7 H7 . . 109.1 ?
C9 C8 C7 . . 109.73(9) ?
C9 C8 H8A . . 109.7 ?
C7 C8 H8A . . 109.7 ?
C9 C8 H8B . . 109.7 ?
C7 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C10 C9 C8 . . 110.36(10) ?
C10 C9 C11 . . 108.55(10) ?
C8 C9 C11 . . 109.55(9) ?
C10 C9 H9 . . 109.5 ?
C8 C9 H9 . . 109.5 ?
C11 C9 H9 . . 109.5 ?
C5 C10 C9 . . 109.22(10) ?
C5 C10 H10A . . 109.8 ?
C9 C10 H10A . . 109.8 ?
C5 C10 H10B . . 109.8 ?
C9 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.3 ?
C9 C11 C3 . . 109.86(9) ?
C9 C11 H11A . . 109.7 ?
C3 C11 H11A . . 109.7 ?
C9 C11 H11B . . 109.7 ?
C3 C11 H11B . . 109.7 ?
H11A C11 H11B . . 108.2 ?
C13 C12 C2 . . 106.92(9) ?
C13 C12 H12A . . 110.3 ?
C2 C12 H12A . . 110.3 ?
C13 C12 H12B . . 110.3 ?
C2 C12 H12B . . 110.3 ?
H12A C12 H12B . . 108.6 ?
N7 C13 C15 . . 110.85(9) ?
N7 C13 C14 . . 112.43(9) ?
C15 C13 C14 . . 107.96(10) ?
N7 C13 C12 . . 99.65(8) ?
C15 C13 C12 . . 112.45(9) ?
C14 C13 C12 . . 113.42(10) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C21 . . 121.80(10) ?
C17 C16 N7 . . 120.24(10) ?
C21 C16 N7 . . 117.87(10) ?
C18 C17 C16 . . 118.03(10) ?
C18 C17 C24 . . 117.25(10) ?
C16 C17 C24 . . 124.61(10) ?
C19 C18 C17 . . 121.18(11) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C18 C19 C20 . . 119.97(11) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C19 C20 C21 . . 121.35(11) ?
C19 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C20 C21 C16 . . 117.63(11) ?
C20 C21 C00M . . 118.45(10) ?
C16 C21 C00M . . 123.70(10) ?
C00M C22 H22A . . 109.5 ?
C00M C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C00M C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C00M C23 H23A . . 109.5 ?
C00M C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C00M C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C17 C24 C26 . . 110.81(10) ?
C17 C24 C25 . . 110.87(11) ?
C26 C24 C25 . . 109.41(11) ?
C17 C24 H24 . . 108.6 ?
C26 C24 H24 . . 108.6 ?
C25 C24 H24 . . 108.6 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N3 C27 C28 . . 110.28(12) ?
N3 C27 H27 . . 124.9 ?
C28 C27 H27 . . 124.9 ?
C29 C28 C27 . . 104.82(12) ?
C29 C28 H28 . . 127.6 ?
C27 C28 H28 . . 127.6 ?
N4 C29 C28 . . 109.02(12) ?
N4 C29 H29 . . 125.5 ?
C28 C29 H29 . . 125.5 ?
C31 C30 N1 . . 104.17(13) ?
C31 C30 H30 . . 127.9 ?
N1 C30 H30 . . 127.9 ?
C32 C31 C30 . . 111.72(14) ?
C32 C31 H31 . . 124.1 ?
C30 C31 H31 . . 124.1 ?
C31 C32 N2 . . 105.69(13) ?
C31 C32 H32 . . 127.2 ?
N2 C32 H32 . . 127.2 ?
N5 C33 C34 . . 110.98(11) ?
N5 C33 H33 . . 124.5 ?
C34 C33 H33 . . 124.5 ?
C35 C34 C33 . . 104.26(11) ?
C35 C34 H34 . . 127.9 ?
C33 C34 H34 . . 127.9 ?
N6 C35 C34 . . 108.57(11) ?
N6 C35 H35 . . 125.7 ?
C34 C35 H35 . . 125.7 ?
C21 C00M C23 . . 112.92(10) ?
C21 C00M C22 . . 109.73(10) ?
C23 C00M C22 . . 110.74(11) ?
C21 C00M H00M . . 107.7 ?
C23 C00M H00M . . 107.7 ?
C22 C00M H00M . . 107.7 ?
C1 Cu01 N3 . . 145.63(5) ?
C1 Cu01 N5 . . 121.18(4) ?
N3 Cu01 N5 . . 92.41(4) ?
N2 N1 C30 . . 108.14(13) ?
N1 N2 C32 . . 110.28(12) ?
N1 N2 B1 . . 130.42(11) ?
C32 N2 B1 . . 119.02(11) ?
C27 N3 N4 . . 106.69(10) ?
C27 N3 Cu01 . . 128.51(9) ?
N4 N3 Cu01 . . 120.91(8) ?
C29 N4 N3 . . 109.19(11) ?
C29 N4 B1 . . 128.05(11) ?
N3 N4 B1 . . 122.74(10) ?
C33 N5 N6 . . 106.25(10) ?
C33 N5 Cu01 . . 131.01(9) ?
N6 N5 Cu01 . . 120.73(8) ?
C35 N6 N5 . . 109.94(10) ?
C35 N6 B1 . . 127.31(11) ?
N5 N6 B1 . . 122.49(10) ?
C1 N7 C16 . . 120.83(9) ?
C1 N7 C13 . . 116.72(9) ?
C16 N7 C13 . . 122.42(9) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, hexane'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1541973'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_chemical_name_systematic        Et2CAAC-CuTp
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H45 B Cu N7'
_chemical_formula_iupac          ?
_chemical_formula_weight         590.09

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.467(3)
_cell_length_b                   18.450(5)
_cell_length_c                   18.900(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.788(4)
_cell_angle_gamma                90
_cell_volume                     3219.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    130
_cell_measurement_theta_min      2.5133
_cell_measurement_theta_max      28.6510
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.297
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            80400
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             10303
_reflns_number_gt                8908
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0772
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_number_reflns         10303
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.2293P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.60425(14) 0.13531(7) 0.42741(7) 0.0181(2) Uani d . . . 1 . .
H H70 0.6596(16) 0.0894(8) 0.4606(8) 0.024(4) Uiso d . . . 1 . .
C C1 0.38621(10) 0.35147(5) 0.27891(5) 0.01131(16) Uani d . . . 1 . .
C C2 0.22776(11) 0.44331(5) 0.21080(6) 0.01453(18) Uani d . . . 1 . .
C C3 0.38030(12) 0.45548(6) 0.19687(6) 0.0192(2) Uani d . . . 1 . .
H H3A 0.415 0.5048 0.2124 0.023 Uiso calc U . R 1 . .
H H3B 0.3782 0.4504 0.1445 0.023 Uiso calc U . R 1 . .
C C4 0.48218(11) 0.39777(5) 0.24107(6) 0.01350(17) Uani d . . . 1 . .
C C5 0.17471(13) 0.50764(6) 0.24874(7) 0.0224(2) Uani d . . . 1 . .
H H5A 0.0831 0.495 0.2616 0.034 Uiso calc U . R 1 . .
H H5B 0.1599 0.5495 0.2161 0.034 Uiso calc U . R 1 . .
H H5C 0.2471 0.5196 0.2928 0.034 Uiso calc U . R 1 . .
C C6 0.11493(13) 0.42771(6) 0.14109(6) 0.0218(2) Uani d . . . 1 . .
H H6A 0.1502 0.389 0.114 0.033 Uiso calc U . R 1 . .
H H6B 0.0982 0.4716 0.1113 0.033 Uiso calc U . R 1 . .
H H6C 0.024 0.4125 0.1533 0.033 Uiso calc U . R 1 . .
C C7 0.54335(11) 0.34529(6) 0.19119(6) 0.01640(19) Uani d . . . 1 . .
H H7A 0.6016 0.3078 0.222 0.02 Uiso calc U . R 1 . .
H H7B 0.4609 0.3205 0.1589 0.02 Uiso calc U . R 1 . .
C C8 0.63729(14) 0.37994(7) 0.14402(7) 0.0277(3) Uani d . . . 1 . .
H H8A 0.5845 0.4203 0.1165 0.042 Uiso calc U . R 1 . .
H H8B 0.6601 0.3437 0.1103 0.042 Uiso calc U . R 1 . .
H H8C 0.7273 0.398 0.1751 0.042 Uiso calc U . R 1 . .
C C9 0.61006(12) 0.42991(6) 0.29748(6) 0.0183(2) Uani d . . . 1 . .
H H9A 0.669 0.3894 0.3227 0.022 Uiso calc U . R 1 . .
H H9B 0.672 0.4577 0.2713 0.022 Uiso calc U . R 1 . .
C C10 0.56932(14) 0.47941(7) 0.35475(7) 0.0255(2) Uani d . . . 1 . .
H H10A 0.5144 0.521 0.3309 0.038 Uiso calc U . R 1 . .
H H10B 0.6576 0.4965 0.388 0.038 Uiso calc U . R 1 . .
H H10C 0.5099 0.4524 0.3821 0.038 Uiso calc U . R 1 . .
C C11 0.13233(10) 0.34304(5) 0.28325(5) 0.01269(17) Uani d . . . 1 . .
C C12 0.05352(11) 0.28790(6) 0.24034(6) 0.01397(18) Uani d . . . 1 . .
C C13 -0.06706(11) 0.25917(6) 0.26221(6) 0.0190(2) Uani d . . . 1 . .
H H13 -0.123 0.2225 0.2336 0.023 Uiso calc U . R 1 . .
C C14 -0.10651(12) 0.28318(7) 0.32483(7) 0.0224(2) Uani d . . . 1 . .
H H14 -0.1902 0.264 0.3381 0.027 Uiso calc U . R 1 . .
C C15 -0.02314(12) 0.33520(7) 0.36788(6) 0.0215(2) Uani d . . . 1 . .
H H15 -0.0489 0.3502 0.4114 0.026 Uiso calc U . R 1 . .
C C16 0.09802(11) 0.36608(6) 0.34875(6) 0.01640(19) Uani d . . . 1 . .
C C17 0.19314(13) 0.41757(6) 0.40176(6) 0.0209(2) Uani d . . . 1 . .
H H17 0.266 0.4391 0.3768 0.025 Uiso calc U . R 1 . .
C C18 0.10648(16) 0.48011(8) 0.42555(8) 0.0340(3) Uani d . . . 1 . .
H H18A 0.0525 0.5057 0.3826 0.051 Uiso calc U . R 1 . .
H H18B 0.1732 0.5138 0.4562 0.051 Uiso calc U . R 1 . .
H H18C 0.0385 0.4606 0.453 0.051 Uiso calc U . R 1 . .
C C19 0.27563(15) 0.37528(8) 0.46815(7) 0.0288(3) Uani d . . . 1 . .
H H19A 0.2064 0.3539 0.4938 0.043 Uiso calc U . R 1 . .
H H19B 0.3405 0.4083 0.5008 0.043 Uiso calc U . R 1 . .
H H19C 0.3326 0.3367 0.4522 0.043 Uiso calc U . R 1 . .
C C20 0.09875(11) 0.25378(6) 0.17520(6) 0.01499(18) Uani d . . . 1 . .
H H20 0.1785 0.2839 0.1635 0.018 Uiso calc U . R 1 . .
C C21 0.15882(13) 0.17726(6) 0.19549(6) 0.0209(2) Uani d . . . 1 . .
H H21A 0.2422 0.1803 0.2367 0.031 Uiso calc U . R 1 . .
H H21B 0.1891 0.1555 0.1539 0.031 Uiso calc U . R 1 . .
H H21C 0.0834 0.1472 0.2088 0.031 Uiso calc U . R 1 . .
C C22 -0.02522(13) 0.25075(7) 0.10718(6) 0.0222(2) Uani d . . . 1 . .
H H22A -0.1018 0.2186 0.1162 0.033 Uiso calc U . R 1 . .
H H22B 0.0118 0.2322 0.0662 0.033 Uiso calc U . R 1 . .
H H22C -0.0647 0.2995 0.0958 0.033 Uiso calc U . R 1 . .
C C23 0.58850(12) 0.15782(6) 0.23494(6) 0.01745(19) Uani d . . . 1 . .
H H23 0.5575 0.1825 0.1901 0.021 Uiso calc U . R 1 . .
C C24 0.67362(13) 0.09519(6) 0.24423(7) 0.0225(2) Uani d . . . 1 . .
H H24 0.711 0.0698 0.2086 0.027 Uiso calc U . R 1 . .
C C25 0.69099(13) 0.07855(6) 0.31703(7) 0.0220(2) Uani d . . . 1 . .
H H25 0.7441 0.0387 0.3413 0.026 Uiso calc U . R 1 . .
C C26 0.70566(12) 0.32236(7) 0.47299(6) 0.0203(2) Uani d . . . 1 . .
H H26 0.6922 0.3732 0.4667 0.024 Uiso calc U . R 1 . .
C C27 0.81507(13) 0.29003(8) 0.52559(6) 0.0261(2) Uani d . . . 1 . .
H H27 0.888 0.3135 0.5608 0.031 Uiso calc U . R 1 . .
C C28 0.79321(13) 0.21649(7) 0.51490(6) 0.0239(2) Uani d . . . 1 . .
H H28 0.85 0.1791 0.5419 0.029 Uiso calc U . R 1 . .
C C29 0.22190(12) 0.17726(6) 0.40461(6) 0.0206(2) Uani d . . . 1 . .
H H29 0.1381 0.2052 0.3851 0.025 Uiso calc U . R 1 . .
C C30 0.22441(13) 0.11734(7) 0.45067(6) 0.0227(2) Uani d . . . 1 . .
H H30 0.1459 0.0972 0.4678 0.027 Uiso calc U . R 1 . .
C C31 0.36644(13) 0.09440(6) 0.46541(6) 0.0199(2) Uani d . . . 1 . .
H H31 0.4047 0.0547 0.4956 0.024 Uiso calc U . R 1 . .
Cu Cu01 0.45463(2) 0.26932(2) 0.33745(2) 0.01272(4) Uani d . . . 1 . .
N N1 0.25318(9) 0.37687(4) 0.25992(4) 0.01131(15) Uani d . . . 1 . .
N N2 0.55629(10) 0.17858(5) 0.29736(5) 0.01552(16) Uani d . . . 1 . .
N N3 0.61946(10) 0.12871(5) 0.34781(5) 0.01676(17) Uani d . . . 1 . .
N N4 0.62266(10) 0.27214(5) 0.43273(5) 0.01621(17) Uani d . . . 1 . .
N N5 0.67712(10) 0.20673(5) 0.45942(5) 0.01750(17) Uani d . . . 1 . .
N N6 0.35316(10) 0.18972(5) 0.39183(5) 0.01763(17) Uani d . . . 1 . .
N N7 0.44246(10) 0.13786(5) 0.42964(5) 0.01678(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N7 . 1.5423(16) ?
B1 N5 . 1.5471(16) ?
B1 N3 . 1.5477(16) ?
B1 H70 . 1.114(15) ?
C1 N1 . 1.3169(13) ?
C1 C4 . 1.5344(14) ?
C1 Cu01 . 1.9035(10) ?
C2 N1 . 1.5243(13) ?
C2 C5 . 1.5278(15) ?
C2 C6 . 1.5288(15) ?
C2 C3 . 1.5406(15) ?
C3 C4 . 1.5510(14) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C9 . 1.5435(15) ?
C4 C7 . 1.5503(15) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.5315(15) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.5294(16) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.4076(14) ?
C11 C16 . 1.4131(14) ?
C11 N1 . 1.4548(13) ?
C12 C13 . 1.4013(15) ?
C12 C20 . 1.5260(15) ?
C13 C14 . 1.3901(17) ?
C13 H13 . 0.95 ?
C14 C15 . 1.3862(18) ?
C14 H14 . 0.95 ?
C15 C16 . 1.3981(16) ?
C15 H15 . 0.95 ?
C16 C17 . 1.5224(16) ?
C17 C19 . 1.5361(17) ?
C17 C18 . 1.5394(17) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C22 . 1.5381(15) ?
C20 C21 . 1.5386(15) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 N2 . 1.3382(14) ?
C23 C24 . 1.3974(16) ?
C23 H23 . 0.95 ?
C24 C25 . 1.3836(18) ?
C24 H24 . 0.95 ?
C25 N3 . 1.3519(14) ?
C25 H25 . 0.95 ?
C26 N4 . 1.3379(14) ?
C26 C27 . 1.4003(17) ?
C26 H26 . 0.95 ?
C27 C28 . 1.3805(19) ?
C27 H27 . 0.95 ?
C28 N5 . 1.3526(14) ?
C28 H28 . 0.95 ?
C29 N6 . 1.3373(15) ?
C29 C30 . 1.4041(16) ?
C29 H29 . 0.95 ?
C30 C31 . 1.3780(18) ?
C30 H30 . 0.95 ?
C31 N7 . 1.3538(14) ?
C31 H31 . 0.95 ?
Cu01 N4 . 2.1232(10) ?
Cu01 N6 . 2.1384(10) ?
Cu01 N2 . 2.1508(10) ?
N2 N3 . 1.3642(12) ?
N4 N5 . 1.3644(13) ?
N6 N7 . 1.3688(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 B1 N5 . . 108.84(9) ?
N7 B1 N3 . . 109.61(9) ?
N5 B1 N3 . . 108.53(9) ?
N7 B1 H70 . . 110.8(8) ?
N5 B1 H70 . . 108.3(8) ?
N3 B1 H70 . . 110.7(8) ?
N1 C1 C4 . . 107.70(8) ?
N1 C1 Cu01 . . 128.58(7) ?
C4 C1 Cu01 . . 123.62(7) ?
N1 C2 C5 . . 111.28(9) ?
N1 C2 C6 . . 111.07(8) ?
C5 C2 C6 . . 108.13(9) ?
N1 C2 C3 . . 101.17(8) ?
C5 C2 C3 . . 112.64(9) ?
C6 C2 C3 . . 112.50(9) ?
C2 C3 C4 . . 107.61(8) ?
C2 C3 H3A . . 110.2 ?
C4 C3 H3A . . 110.2 ?
C2 C3 H3B . . 110.2 ?
C4 C3 H3B . . 110.2 ?
H3A C3 H3B . . 108.5 ?
C1 C4 C9 . . 110.29(8) ?
C1 C4 C7 . . 105.98(8) ?
C9 C4 C7 . . 108.58(8) ?
C1 C4 C3 . . 105.75(8) ?
C9 C4 C3 . . 114.04(9) ?
C7 C4 C3 . . 111.88(9) ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C2 C6 H6A . . 109.5 ?
C2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C4 . . 115.89(9) ?
C8 C7 H7A . . 108.3 ?
C4 C7 H7A . . 108.3 ?
C8 C7 H7B . . 108.3 ?
C4 C7 H7B . . 108.3 ?
H7A C7 H7B . . 107.4 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C4 . . 115.86(9) ?
C10 C9 H9A . . 108.3 ?
C4 C9 H9A . . 108.3 ?
C10 C9 H9B . . 108.3 ?
C4 C9 H9B . . 108.3 ?
H9A C9 H9B . . 107.4 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C16 . . 121.79(9) ?
C12 C11 N1 . . 119.18(9) ?
C16 C11 N1 . . 119.02(9) ?
C13 C12 C11 . . 117.78(10) ?
C13 C12 C20 . . 118.31(9) ?
C11 C12 C20 . . 123.73(9) ?
C14 C13 C12 . . 121.36(11) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C15 C14 C13 . . 119.68(10) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.56(10) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C11 . . 117.70(10) ?
C15 C16 C17 . . 118.93(10) ?
C11 C16 C17 . . 123.17(10) ?
C16 C17 C19 . . 109.90(10) ?
C16 C17 C18 . . 112.59(10) ?
C19 C17 C18 . . 110.46(10) ?
C16 C17 H17 . . 107.9 ?
C19 C17 H17 . . 107.9 ?
C18 C17 H17 . . 107.9 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C12 C20 C22 . . 113.02(9) ?
C12 C20 C21 . . 109.37(9) ?
C22 C20 C21 . . 110.27(9) ?
C12 C20 H20 . . 108.0 ?
C22 C20 H20 . . 108.0 ?
C21 C20 H20 . . 108.0 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N2 C23 C24 . . 111.32(10) ?
N2 C23 H23 . . 124.3 ?
C24 C23 H23 . . 124.3 ?
C25 C24 C23 . . 104.28(10) ?
C25 C24 H24 . . 127.9 ?
C23 C24 H24 . . 127.9 ?
N3 C25 C24 . . 108.39(10) ?
N3 C25 H25 . . 125.8 ?
C24 C25 H25 . . 125.8 ?
N4 C26 C27 . . 110.97(11) ?
N4 C26 H26 . . 124.5 ?
C27 C26 H26 . . 124.5 ?
C28 C27 C26 . . 104.56(10) ?
C28 C27 H27 . . 127.7 ?
C26 C27 H27 . . 127.7 ?
N5 C28 C27 . . 108.30(11) ?
N5 C28 H28 . . 125.8 ?
C27 C28 H28 . . 125.8 ?
N6 C29 C30 . . 111.01(10) ?
N6 C29 H29 . . 124.5 ?
C30 C29 H29 . . 124.5 ?
C31 C30 C29 . . 104.41(10) ?
C31 C30 H30 . . 127.8 ?
C29 C30 H30 . . 127.8 ?
N7 C31 C30 . . 108.66(10) ?
N7 C31 H31 . . 125.7 ?
C30 C31 H31 . . 125.7 ?
C1 Cu01 N4 . . 124.62(4) ?
C1 Cu01 N6 . . 134.02(4) ?
N4 Cu01 N6 . . 86.62(4) ?
C1 Cu01 N2 . . 122.42(4) ?
N4 Cu01 N2 . . 90.47(4) ?
N6 Cu01 N2 . . 85.32(4) ?
C1 N1 C11 . . 122.24(8) ?
C1 N1 C2 . . 117.69(8) ?
C11 N1 C2 . . 120.06(8) ?
C23 N2 N3 . . 105.83(9) ?
C23 N2 Cu01 . . 137.77(7) ?
N3 N2 Cu01 . . 116.10(7) ?
C25 N3 N2 . . 110.17(9) ?
C25 N3 B1 . . 129.45(9) ?
N2 N3 B1 . . 120.37(9) ?
C26 N4 N5 . . 106.02(9) ?
C26 N4 Cu01 . . 137.29(8) ?
N5 N4 Cu01 . . 116.28(7) ?
C28 N5 N4 . . 110.15(10) ?
C28 N5 B1 . . 129.20(10) ?
N4 N5 B1 . . 120.63(9) ?
C29 N6 N7 . . 106.06(9) ?
C29 N6 Cu01 . . 137.66(8) ?
N7 N6 Cu01 . . 116.10(7) ?
C31 N7 N6 . . 109.85(9) ?
C31 N7 B1 . . 129.53(9) ?
N6 N7 B1 . . 120.62(9) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, hexane'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_IPrCuTp
_database_code_depnum_ccdc_archive 'CCDC 1541975'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_chemical_name_systematic        IPrCuTp
_chemical_name_common            IPrCuTp
_chemical_formula_moiety         'C36 H46 B Cu N8'
_chemical_formula_sum            'C36 H46 B Cu N8'
_chemical_formula_iupac          ?
_chemical_formula_weight         665.16
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8871(7)
_cell_length_b                   11.1912(9)
_cell_length_c                   28.579(2)
_cell_angle_alpha                84.0240(10)
_cell_angle_beta                 84.9880(10)
_cell_angle_gamma                71.7630(10)
_cell_volume                     2680.4(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.4909
_cell_measurement_theta_max      29.8618
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056

_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            51831
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             26199
_reflns_number_gt                22900
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0894
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         26199
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     1281
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+1.5520P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.662
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.472(9)

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6065(5) -0.0221(4) 0.81597(16) 0.0191(9) Uani d U . . 1.0 . .
C C2 0.7554(6) 0.0778(4) 0.7670(2) 0.0375(13) Uani d U . . 1.0 . .
H H2 0.8303 0.0911 0.7428 0.045 Uiso calc U . R 1.0 . .
C C3 0.6657(6) 0.1621(4) 0.7959(2) 0.0371(14) Uani d U . . 1.0 . .
H H3 0.6645 0.2472 0.7961 0.045 Uiso calc U . R 1.0 . .
C C4 0.7731(5) -0.1400(4) 0.75143(17) 0.0216(9) Uani d U . . 1.0 . .
C C5 0.6938(6) -0.1358(5) 0.71055(17) 0.0302(10) Uani d U . . 1.0 . .
C C6 0.7559(6) -0.2357(5) 0.68181(18) 0.0356(11) Uani d U . . 1.0 . .
H H6 0.7048 -0.2364 0.654 0.043 Uiso calc U . R 1.0 . .
C C7 0.8890(6) -0.3325(5) 0.69313(17) 0.0339(11) Uani d U . . 1.0 . .
H H7 0.9316 -0.3978 0.6725 0.041 Uiso calc U . R 1.0 . .
C C8 0.9620(6) -0.3365(4) 0.73408(16) 0.0272(10) Uani d U . . 1.0 . .
H H8 1.0519 -0.4063 0.7418 0.033 Uiso calc U . R 1.0 . .
C C9 0.9066(5) -0.2399(4) 0.76449(16) 0.0206(9) Uani d U . . 1.0 . .
C C10 0.9908(6) -0.2423(4) 0.80825(17) 0.0265(10) Uani d U . . 1.0 . .
H H10 0.9149 -0.1833 0.8297 0.032 Uiso calc U . R 1.0 . .
C C11 1.1319(6) -0.1932(6) 0.7958(2) 0.0418(13) Uani d U . . 1.0 . .
H H11A 1.2096 -0.2502 0.7752 0.063 Uiso calc U . R 1.0 . .
H H11B 1.1813 -0.189 0.8247 0.063 Uiso calc U . R 1.0 . .
H H11C 1.0958 -0.1087 0.7794 0.063 Uiso calc U . R 1.0 . .
C C12 1.0401(6) -0.3729(5) 0.83474(18) 0.0346(12) Uani d U . . 1.0 . .
H H12A 1.1247 -0.4306 0.8162 0.052 Uiso calc U . R 1.0 . .
H H12B 0.9486 -0.4048 0.8398 0.052 Uiso calc U . R 1.0 . .
H H12C 1.0788 -0.3673 0.8653 0.052 Uiso calc U . R 1.0 . .
C C13 0.5438(12) -0.0235(9) 0.7024(3) 0.0276(18) Uani d U P D 0.693(9) A 1
H H13 0.5309 0.0345 0.7278 0.033 Uiso calc U P R 0.693(9) A 1
C C14 0.5601(10) 0.0501(8) 0.6545(3) 0.0434(18) Uani d U P D 0.693(9) A 1
H H14A 0.5804 -0.0069 0.6293 0.065 Uiso calc U P R 0.693(9) A 1
H H14B 0.6487 0.0847 0.6546 0.065 Uiso calc U P R 0.693(9) A 1
H H14C 0.4618 0.1192 0.6493 0.065 Uiso calc U P R 0.693(9) A 1
C C15 0.397(2) -0.068(3) 0.7053(8) 0.041(3) Uani d U P D 0.693(9) A 1
H H15A 0.3034 0.0037 0.6977 0.061 Uiso calc U P R 0.693(9) A 1
H H15B 0.3808 -0.1052 0.7372 0.061 Uiso calc U P R 0.693(9) A 1
H H15C 0.4118 -0.1318 0.6827 0.061 Uiso calc U P R 0.693(9) A 1
C C13A 0.548(3) -0.045(3) 0.6890(6) 0.0276(18) Uani d U P D 0.307(9) A 2
H H13A 0.538 0.0406 0.6985 0.033 Uiso calc U P R 0.307(9) A 2
C C14A 0.537(2) -0.0339(17) 0.6351(5) 0.0434(18) Uani d U P D 0.307(9) A 2
H H14D 0.4614 0.0475 0.6253 0.065 Uiso calc U P R 0.307(9) A 2
H H14E 0.502 -0.1024 0.6261 0.065 Uiso calc U P R 0.307(9) A 2
H H14F 0.6421 -0.0395 0.6197 0.065 Uiso calc U P R 0.307(9) A 2
C C15A 0.406(5) -0.084(7) 0.713(2) 0.041(3) Uani d U P D 0.307(9) A 2
H H15D 0.3064 -0.0188 0.705 0.061 Uiso calc U P R 0.307(9) A 2
H H15E 0.4135 -0.0937 0.7473 0.061 Uiso calc U P R 0.307(9) A 2
H H15F 0.4064 -0.1644 0.7021 0.061 Uiso calc U P R 0.307(9) A 2
C C16 0.4498(5) 0.1685(4) 0.85736(18) 0.0250(9) Uani d U . . 1.0 . .
C C17 0.4869(5) 0.1838(4) 0.90238(18) 0.0272(10) Uani d U . . 1.0 . .
C C18 0.3640(6) 0.2569(4) 0.9311(2) 0.0331(11) Uani d U . . 1.0 . .
H H18 0.3848 0.2699 0.962 0.04 Uiso calc U . R 1.0 . .
C C19 0.2126(6) 0.3105(4) 0.9153(2) 0.0358(12) Uani d U . . 1.0 . .
H H19 0.1312 0.3603 0.9353 0.043 Uiso calc U . R 1.0 . .
C C20 0.1786(6) 0.2923(4) 0.8707(2) 0.0346(11) Uani d U . . 1.0 . .
H H20 0.0742 0.3299 0.8605 0.042 Uiso calc U . R 1.0 . .
C C21 0.2961(5) 0.2193(4) 0.84066(19) 0.0292(10) Uani d U . . 1.0 . .
C C22 0.6530(6) 0.1272(4) 0.92029(19) 0.0308(11) Uani d U . . 1.0 . .
H H22 0.7181 0.0661 0.8977 0.037 Uiso calc U . R 1.0 . .
C C23 0.6480(6) 0.0557(5) 0.9682(2) 0.0401(13) Uani d U . . 1.0 . .
H H23A 0.5969 -0.0094 0.9662 0.06 Uiso calc U . R 1.0 . .
H H23B 0.5874 0.1145 0.9912 0.06 Uiso calc U . R 1.0 . .
H H23C 0.7563 0.0159 0.9782 0.06 Uiso calc U . R 1.0 . .
C C24 0.7321(7) 0.2304(5) 0.9222(2) 0.0492(16) Uani d U . . 1.0 . .
H H24A 0.7388 0.2725 0.8906 0.074 Uiso calc U . R 1.0 . .
H H24B 0.839 0.1922 0.9334 0.074 Uiso calc U . R 1.0 . .
H H24C 0.6688 0.2924 0.9437 0.074 Uiso calc U . R 1.0 . .
C C25 0.2564(13) 0.1925(10) 0.7943(4) 0.0280(16) Uani d U P D 0.752(12) B 1
H H25 0.3295 0.1076 0.7869 0.034 Uiso calc U P R 0.752(12) B 1
C C26 0.0835(11) 0.1887(9) 0.7929(4) 0.042(2) Uani d U P D 0.752(12) B 1
H H26A 0.0714 0.1566 0.7632 0.063 Uiso calc U P R 0.752(12) B 1
H H26B 0.0095 0.274 0.795 0.063 Uiso calc U P R 0.752(12) B 1
H H26C 0.0607 0.1331 0.8195 0.063 Uiso calc U P R 0.752(12) B 1
C C27 0.2844(11) 0.2887(8) 0.7553(3) 0.0401(19) Uani d U P D 0.752(12) B 1
H H27A 0.2602 0.2676 0.725 0.06 Uiso calc U P R 0.752(12) B 1
H H27B 0.3956 0.287 0.7541 0.06 Uiso calc U P R 0.752(12) B 1
H H27C 0.2153 0.3732 0.7619 0.06 Uiso calc U P R 0.752(12) B 1
C C25A 0.264(4) 0.212(3) 0.7854(14) 0.0280(16) Uani d U P D 0.248(12) B 2
H H25A 0.365 0.1612 0.7693 0.034 Uiso calc U P R 0.248(12) B 2
C C26A 0.139(3) 0.142(2) 0.7869(12) 0.042(2) Uani d U P D 0.248(12) B 2
H H26D 0.0973 0.1514 0.7556 0.063 Uiso calc U P R 0.248(12) B 2
H H26E 0.052 0.1777 0.8098 0.063 Uiso calc U P R 0.248(12) B 2
H H26F 0.1882 0.0522 0.7961 0.063 Uiso calc U P R 0.248(12) B 2
C C27A 0.202(3) 0.339(2) 0.7569(9) 0.0401(19) Uani d U P D 0.248(12) B 2
H H27D 0.2002 0.3251 0.7237 0.06 Uiso calc U P R 0.248(12) B 2
H H27E 0.2713 0.3907 0.7597 0.06 Uiso calc U P R 0.248(12) B 2
H H27F 0.0942 0.3831 0.769 0.06 Uiso calc U P R 0.248(12) B 2
C C28 0.2020(5) -0.0497(4) 0.90747(16) 0.0241(9) Uani d U . . 1.0 . .
H H28 0.1768 0.0375 0.8973 0.029 Uiso calc U . R 1.0 . .
C C29 0.1061(6) -0.1039(5) 0.93868(18) 0.0302(11) Uani d U . . 1.0 . .
H H29 0.0059 -0.0619 0.9533 0.036 Uiso calc U . R 1.0 . .
C C30 0.1870(5) -0.2292(4) 0.94350(17) 0.0258(10) Uani d U . . 1.0 . .
H H30 0.1526 -0.2918 0.9624 0.031 Uiso calc U . R 1.0 . .
C C31 0.8007(5) -0.2729(4) 0.92962(16) 0.0216(9) Uani d U . . 1.0 . .
H H31 0.8636 -0.2177 0.9231 0.026 Uiso calc U . R 1.0 . .
C C32 0.8365(6) -0.3784(4) 0.96208(16) 0.0265(10) Uani d U . . 1.0 . .
H H32 0.925 -0.4087 0.9812 0.032 Uiso calc U . R 1.0 . .
C C33 0.7147(6) -0.4290(4) 0.96009(16) 0.0241(9) Uani d U . . 1.0 . .
H H33 0.7034 -0.5022 0.9781 0.029 Uiso calc U . R 1.0 . .
C C34 0.5604(5) -0.3721(4) 0.78590(16) 0.0230(9) Uani d U . . 1.0 . .
H H34 0.5958 -0.3365 0.7571 0.028 Uiso calc U . R 1.0 . .
C C35 0.5214(6) -0.4859(4) 0.79126(16) 0.0246(10) Uani d U . . 1.0 . .
H H35 0.5254 -0.5406 0.7676 0.029 Uiso calc U . R 1.0 . .
C C36 0.4764(5) -0.5001(4) 0.83832(16) 0.0213(9) Uani d U . . 1.0 . .
H H36 0.4427 -0.5679 0.8534 0.026 Uiso calc U . R 1.0 . .
B B1 0.4619(6) -0.3737(4) 0.91139(18) 0.0194(10) Uani d U . . 1.0 . .
H H1B 0.432(5) -0.454(4) 0.9330(16) 0.023 Uiso d U . . 1.0 . .
Cu Cu1 0.54140(5) -0.14959(4) 0.85207(2) 0.01834(11) Uani d U . . 1.0 . .
N N1 0.5752(4) 0.1023(3) 0.82519(15) 0.0246(8) Uani d U . . 1.0 . .
N N2 0.7176(4) -0.0326(3) 0.77923(15) 0.0257(8) Uani d U . . 1.0 . .
N N3 0.3336(4) -0.1386(3) 0.89420(13) 0.0190(7) Uani d U . . 1.0 . .
N N4 0.3244(4) -0.2496(3) 0.91686(12) 0.0184(7) Uani d U . . 1.0 . .
N N5 0.6672(4) -0.2596(3) 0.90905(13) 0.0204(7) Uani d U . . 1.0 . .
N N6 0.6140(4) -0.3567(3) 0.92818(12) 0.0199(7) Uani d U . . 1.0 . .
N N7 0.5406(5) -0.3225(3) 0.82679(13) 0.0187(8) Uani d U . . 1.0 . .
N N8 0.4884(4) -0.4015(3) 0.85935(12) 0.0172(7) Uani d U . . 1.0 . .
C C37 0.6697(4) 0.3881(3) 0.50886(14) 0.0164(7) Uani d U . . 1.0 . .
C C38 0.6189(5) 0.2145(4) 0.54794(16) 0.0266(9) Uani d U . . 1.0 . .
H H38 0.607 0.1546 0.573 0.032 Uiso calc U . R 1.0 . .
C C39 0.5929(6) 0.2132(4) 0.50259(16) 0.0277(10) Uani d U . . 1.0 . .
H H39 0.5596 0.1521 0.4892 0.033 Uiso calc U . R 1.0 . .
C C40 0.7200(5) 0.3443(4) 0.59487(15) 0.0221(9) Uani d U . . 1.0 . .
C C41 0.6181(5) 0.4375(4) 0.62222(15) 0.0266(9) Uani d U . . 1.0 . .
C C42 0.6704(6) 0.4532(5) 0.66505(16) 0.0359(11) Uani d U . . 1.0 . .
H H42 0.6047 0.5162 0.6841 0.043 Uiso calc U . R 1.0 . .
C C43 0.8167(6) 0.3783(5) 0.68028(17) 0.0366(11) Uani d U . . 1.0 . .
H H43 0.8487 0.3882 0.7101 0.044 Uiso calc U . R 1.0 . .
C C44 0.9157(6) 0.2896(4) 0.65227(16) 0.0322(10) Uani d U . . 1.0 . .
H H44 1.0167 0.2402 0.6627 0.039 Uiso calc U . R 1.0 . .
C C45 0.8699(5) 0.2712(4) 0.60868(15) 0.0256(9) Uani d U . . 1.0 . .
C C46 0.4544(5) 0.5162(4) 0.60715(16) 0.0279(9) Uani d U . . 1.0 . .
H H46 0.458 0.5237 0.5719 0.033 Uiso calc U . R 1.0 . .
C C47 0.3327(7) 0.4479(6) 0.6250(2) 0.0533(15) Uani d U . . 1.0 . .
H H47A 0.2276 0.4983 0.6148 0.08 Uiso calc U . R 1.0 . .
H H47B 0.3296 0.4365 0.6595 0.08 Uiso calc U . R 1.0 . .
H H47C 0.3633 0.3652 0.6121 0.08 Uiso calc U . R 1.0 . .
C C48 0.4025(7) 0.6495(5) 0.6234(2) 0.0452(13) Uani d U . . 1.0 . .
H H48A 0.4825 0.6911 0.6122 0.068 Uiso calc U . R 1.0 . .
H H48B 0.3912 0.6451 0.6579 0.068 Uiso calc U . R 1.0 . .
H H48C 0.3006 0.6978 0.6104 0.068 Uiso calc U . R 1.0 . .
C C49 0.9861(5) 0.1732(4) 0.57882(16) 0.0275(9) Uani d U . . 1.0 . .
H H49 0.934 0.1719 0.5493 0.033 Uiso calc U . R 1.0 . .
C C50 1.0258(6) 0.0407(4) 0.60434(19) 0.0395(12) Uani d U . . 1.0 . .
H H50A 0.9283 0.0172 0.6111 0.059 Uiso calc U . R 1.0 . .
H H50B 1.0742 0.0401 0.6339 0.059 Uiso calc U . R 1.0 . .
H H50C 1.1003 -0.0199 0.5843 0.059 Uiso calc U . R 1.0 . .
C C51 1.1372(6) 0.2094(5) 0.56461(19) 0.0391(12) Uani d U . . 1.0 . .
H H51A 1.2088 0.1465 0.5448 0.059 Uiso calc U . R 1.0 . .
H H51B 1.19 0.2125 0.593 0.059 Uiso calc U . R 1.0 . .
H H51C 1.1096 0.2925 0.5469 0.059 Uiso calc U . R 1.0 . .
C C52 0.6257(5) 0.3407(4) 0.42809(14) 0.0206(8) Uani d U . . 1.0 . .
C C53 0.7540(5) 0.2643(3) 0.40181(14) 0.0216(8) Uani d U . . 1.0 . .
C C54 0.7529(5) 0.2835(4) 0.35297(16) 0.0282(9) Uani d U . . 1.0 . .
H H54 0.8377 0.233 0.3342 0.034 Uiso calc U . R 1.0 . .
C C55 0.6291(6) 0.3759(5) 0.33133(17) 0.0341(10) Uani d U . . 1.0 . .
H H55 0.6301 0.3883 0.2979 0.041 Uiso calc U . R 1.0 . .
C C56 0.5054(5) 0.4494(4) 0.35806(16) 0.0295(9) Uani d U . . 1.0 . .
H H56 0.4222 0.5124 0.3427 0.035 Uiso calc U . R 1.0 . .
C C57 0.4988(5) 0.4338(4) 0.40733(15) 0.0216(8) Uani d U . . 1.0 . .
C C58 0.8939(5) 0.1674(4) 0.42525(17) 0.0275(9) Uani d U . . 1.0 . .
H H58 0.8518 0.1312 0.4552 0.033 Uiso calc U . R 1.0 . .
C C59 1.0127(5) 0.2305(4) 0.43829(16) 0.0268(9) Uani d U . . 1.0 . .
H H59A 1.0555 0.2673 0.4096 0.04 Uiso calc U . R 1.0 . .
H H59B 1.0996 0.1674 0.4544 0.04 Uiso calc U . R 1.0 . .
H H59C 0.9591 0.2972 0.4592 0.04 Uiso calc U . R 1.0 . .
C C60 0.9777(6) 0.0582(4) 0.3950(2) 0.0399(12) Uani d U . . 1.0 . .
H H60A 0.8991 0.0238 0.3843 0.06 Uiso calc U . R 1.0 . .
H H60B 1.054 -0.008 0.4137 0.06 Uiso calc U . R 1.0 . .
H H60C 1.0338 0.0888 0.3676 0.06 Uiso calc U . R 1.0 . .
C C61 0.3579(5) 0.5115(4) 0.43676(16) 0.0258(9) Uani d U . . 1.0 . .
H H61 0.3973 0.5224 0.4673 0.031 Uiso calc U . R 1.0 . .
C C62 0.2798(6) 0.6431(5) 0.4129(2) 0.0387(12) Uani d U . . 1.0 . .
H H62A 0.3603 0.6861 0.4045 0.058 Uiso calc U . R 1.0 . .
H H62B 0.1977 0.6924 0.4345 0.058 Uiso calc U . R 1.0 . .
H H62C 0.2316 0.6351 0.3843 0.058 Uiso calc U . R 1.0 . .
C C63 0.2338(6) 0.4416(5) 0.4479(2) 0.0419(12) Uani d U . . 1.0 . .
H H63A 0.1951 0.428 0.4184 0.063 Uiso calc U . R 1.0 . .
H H63B 0.1448 0.4922 0.4672 0.063 Uiso calc U . R 1.0 . .
H H63C 0.2822 0.3599 0.4651 0.063 Uiso calc U . R 1.0 . .
C C64 0.9184(5) 0.6178(4) 0.56350(15) 0.0253(9) Uani d U . . 1.0 . .
H H64 0.9447 0.5415 0.5833 0.03 Uiso calc U . R 1.0 . .
C C65 0.9629(6) 0.7247(4) 0.57033(16) 0.0291(10) Uani d U . . 1.0 . .
H H65 1.0233 0.7348 0.5946 0.035 Uiso calc U . R 1.0 . .
C C66 0.8996(5) 0.8104(4) 0.53418(15) 0.0250(9) Uani d U . . 1.0 . .
H H66 0.9086 0.8931 0.5287 0.03 Uiso calc U . R 1.0 . .
C C67 0.3523(5) 0.7596(4) 0.50654(16) 0.0237(9) Uani d U . . 1.0 . .
H H67 0.2921 0.7059 0.5193 0.028 Uiso calc U . R 1.0 . .
C C68 0.2888(5) 0.8912(4) 0.49574(16) 0.0273(9) Uani d U . . 1.0 . .
H H68 0.1814 0.9422 0.4995 0.033 Uiso calc U . R 1.0 . .
C C69 0.4172(5) 0.9286(4) 0.47864(16) 0.0249(9) Uani d U . . 1.0 . .
H H69 0.4148 1.0126 0.4682 0.03 Uiso calc U . R 1.0 . .
C C70 0.8351(5) 0.5672(3) 0.38641(14) 0.0199(8) Uani d U . . 1.0 . .
H H70 0.843 0.4847 0.3789 0.024 Uiso calc U . R 1.0 . .
C C71 0.8885(5) 0.6535(4) 0.35633(14) 0.0216(8) Uani d U . . 1.0 . .
H H71 0.9373 0.6427 0.3255 0.026 Uiso calc U . R 1.0 . .
B B2 0.7228(6) 0.8184(4) 0.46468(17) 0.0205(9) Uani d U . . 1.0 . .
H H2B 0.724(5) 0.913(4) 0.4530(15) 0.025 Uiso d U . . 1.0 . .
Cu Cu2 0.69967(5) 0.54867(4) 0.49433(2) 0.01808(10) Uani d U . . 1.0 . .
N N9 0.6667(4) 0.3206(3) 0.55144(12) 0.0201(7) Uani d U . . 1.0 . .
N N10 0.6241(4) 0.3185(3) 0.47891(12) 0.0192(7) Uani d U . . 1.0 . .
N N11 0.8350(4) 0.6381(3) 0.52568(12) 0.0218(7) Uani d U . . 1.0 . .
N N12 0.8224(4) 0.7588(3) 0.50757(12) 0.0212(7) Uani d U . . 1.0 . .
N N13 0.5076(4) 0.7215(3) 0.49633(12) 0.0224(7) Uani d U . . 1.0 . .
N N14 0.5475(4) 0.8267(3) 0.47910(12) 0.0205(7) Uani d U . . 1.0 . .
N N15 0.7718(4) 0.6145(3) 0.42697(12) 0.0200(7) Uani d U . . 1.0 . .
N N16 0.7834(4) 0.7348(3) 0.42370(12) 0.0177(7) Uani d U . . 1.0 . .
C C72 0.8543(4) 0.7581(3) 0.38155(14) 0.0192(8) Uani d U . . 1.0 . .
H H72 0.877 0.8343 0.371 0.023 Uiso calc U . R 1.0 . .
C C73 0.3806(5) 0.0196(3) 0.18606(14) 0.0146(8) Uani d U . . 1.0 . .
C C74 0.2172(5) -0.0717(4) 0.23270(15) 0.0194(8) Uani d U . . 1.0 . .
H H74 0.139 -0.0824 0.2562 0.023 Uiso calc U . R 1.0 . .
C C75 0.3027(5) -0.1573(4) 0.20302(15) 0.0195(8) Uani d U . . 1.0 . .
H H75 0.2962 -0.2399 0.2014 0.023 Uiso calc U . R 1.0 . .
C C76 0.2215(5) 0.1403(4) 0.25183(15) 0.0168(8) Uani d U . . 1.0 . .
C C77 0.0955(5) 0.2472(4) 0.23875(15) 0.0171(8) Uani d U . . 1.0 . .
C C78 0.0546(5) 0.3463(4) 0.26810(16) 0.0227(9) Uani d U . . 1.0 . .
H H78 -0.0302 0.4205 0.2606 0.027 Uiso calc U . R 1.0 . .
C C79 0.1369(5) 0.3371(4) 0.30816(16) 0.0243(9) Uani d U . . 1.0 . .
H H79 0.1071 0.4048 0.328 0.029 Uiso calc U . R 1.0 . .
C C80 0.2624(5) 0.2300(4) 0.31961(15) 0.0236(9) Uani d U . . 1.0 . .
H H80 0.3185 0.2259 0.3468 0.028 Uiso calc U . R 1.0 . .
C C81 0.3066(5) 0.1283(4) 0.29138(15) 0.0185(8) Uani d U . . 1.0 . .
C C82 0.0062(5) 0.2537(4) 0.19506(16) 0.0224(9) Uani d U . . 1.0 . .
H H82 0.0804 0.1979 0.1723 0.027 Uiso calc U . R 1.0 . .
C C83 -0.0505(6) 0.3870(4) 0.17040(17) 0.0294(11) Uani d U . . 1.0 . .
H H83A 0.0388 0.4216 0.165 0.044 Uiso calc U . R 1.0 . .
H H83B -0.1342 0.4412 0.1903 0.044 Uiso calc U . R 1.0 . .
H H83C -0.0922 0.3835 0.1401 0.044 Uiso calc U . R 1.0 . .
C C84 -0.1346(6) 0.2031(5) 0.20741(19) 0.0310(11) Uani d U . . 1.0 . .
H H84A -0.1843 0.1998 0.1785 0.047 Uiso calc U . R 1.0 . .
H H84B -0.2123 0.2589 0.2283 0.047 Uiso calc U . R 1.0 . .
H H84C -0.0974 0.118 0.2233 0.047 Uiso calc U . R 1.0 . .
C C85 0.4493(5) 0.0136(4) 0.30314(16) 0.0236(9) Uani d U . . 1.0 . .
H H85 0.4548 -0.0508 0.2807 0.028 Uiso calc U . R 1.0 . .
C C86 0.6022(6) 0.0480(5) 0.2954(2) 0.0385(13) Uani d U . . 1.0 . .
H H86A 0.6131 0.0814 0.2626 0.058 Uiso calc U . R 1.0 . .
H H86B 0.6925 -0.0274 0.3019 0.058 Uiso calc U . R 1.0 . .
H H86C 0.5998 0.1122 0.3165 0.058 Uiso calc U . R 1.0 . .
C C87 0.4297(8) -0.0458(7) 0.3529(2) 0.062(2) Uani d U . . 1.0 . .
H H87A 0.332 -0.0699 0.3561 0.093 Uiso calc U . R 1.0 . .
H H87B 0.4235 0.0152 0.3758 0.093 Uiso calc U . R 1.0 . .
H H87C 0.5208 -0.121 0.3589 0.093 Uiso calc U . R 1.0 . .
C C88 0.5287(5) -0.1680(3) 0.14363(15) 0.0174(8) Uani d U . . 1.0 . .
C C89 0.6820(5) -0.2196(4) 0.16041(16) 0.0200(9) Uani d U . . 1.0 . .
C C90 0.7999(5) -0.2915(4) 0.13023(16) 0.0232(9) Uani d U . . 1.0 . .
H H90 0.9046 -0.328 0.1404 0.028 Uiso calc U . R 1.0 . .
C C91 0.7666(5) -0.3103(4) 0.08564(17) 0.0258(10) Uani d U . . 1.0 . .
H H91 0.8483 -0.3607 0.0659 0.031 Uiso calc U . R 1.0 . .
C C92 0.6166(5) -0.2569(4) 0.06960(17) 0.0248(9) Uani d U . . 1.0 . .
H H92 0.5963 -0.27 0.0388 0.03 Uiso calc U . R 1.0 . .
C C93 0.4933(5) -0.1834(4) 0.09829(15) 0.0190(8) Uani d U . . 1.0 . .
C C94 0.7186(5) -0.1986(4) 0.20922(16) 0.0239(9) Uani d U . . 1.0 . .
H H94 0.6516 -0.1116 0.2162 0.029 Uiso calc U . R 1.0 . .
C C95 0.8916(6) -0.2052(5) 0.21313(19) 0.0341(11) Uani d U . . 1.0 . .
H H95A 0.9607 -0.2908 0.208 0.051 Uiso calc U . R 1.0 . .
H H95B 0.9053 -0.1841 0.2446 0.051 Uiso calc U . R 1.0 . .
H H95C 0.9196 -0.145 0.1893 0.051 Uiso calc U . R 1.0 . .
C C96 0.6721(6) -0.2907(4) 0.24695(16) 0.0273(10) Uani d U . . 1.0 . .
H H96A 0.5599 -0.2831 0.2451 0.041 Uiso calc U . R 1.0 . .
H H96B 0.6895 -0.2706 0.2782 0.041 Uiso calc U . R 1.0 . .
H H96C 0.7373 -0.3772 0.2417 0.041 Uiso calc U . R 1.0 . .
C C97 0.3279(5) -0.1253(4) 0.07988(16) 0.0219(9) Uani d U . . 1.0 . .
H H97 0.2621 -0.0647 0.1026 0.026 Uiso calc U . R 1.0 . .
C C98 0.3365(6) -0.0524(5) 0.03204(17) 0.0289(10) Uani d U . . 1.0 . .
H H98A 0.3982 -0.1107 0.0091 0.043 Uiso calc U . R 1.0 . .
H H98B 0.3877 0.0122 0.0348 0.043 Uiso calc U . R 1.0 . .
H H98C 0.2289 -0.0118 0.0215 0.043 Uiso calc U . R 1.0 . .
C C99 0.2475(6) -0.2277(5) 0.07655(19) 0.0333(11) Uani d U . . 1.0 . .
H H99A 0.1405 -0.188 0.0654 0.05 Uiso calc U . R 1.0 . .
H H99B 0.2406 -0.272 0.1077 0.05 Uiso calc U . R 1.0 . .
H H99C 0.3103 -0.288 0.0544 0.05 Uiso calc U . R 1.0 . .
C C100 0.4359(5) 0.3691(4) 0.21627(16) 0.0196(9) Uani d U . . 1.0 . .
H H100 0.4043 0.3324 0.2455 0.024 Uiso calc U . R 1.0 . .
C C101 0.4646(6) 0.4862(4) 0.21025(17) 0.0250(10) Uani d U . . 1.0 . .
H H101 0.4572 0.5426 0.2336 0.03 Uiso calc U . R 1.0 . .
C C102 0.5058(5) 0.5014(4) 0.16324(17) 0.0227(9) Uani d U . . 1.0 . .
H H102 0.532 0.5721 0.1477 0.027 Uiso calc U . R 1.0 . .
C C103 0.1897(5) 0.2692(4) 0.07441(16) 0.0217(9) Uani d U . . 1.0 . .
H H103 0.1268 0.2143 0.0817 0.026 Uiso calc U . R 1.0 . .
C C104 0.1540(6) 0.3732(4) 0.04139(17) 0.0287(10) Uani d U . . 1.0 . .
H H104 0.0649 0.4025 0.0224 0.034 Uiso calc U . R 1.0 . .
C C105 0.2756(6) 0.4240(4) 0.04224(17) 0.0261(10) Uani d U . . 1.0 . .
H H105 0.2861 0.4966 0.0235 0.031 Uiso calc U . R 1.0 . .
C C106 0.7913(5) 0.0477(4) 0.09502(17) 0.0249(10) Uani d U . . 1.0 . .
H H106 0.8165 -0.0394 0.1053 0.03 Uiso calc U . R 1.0 . .
C C107 0.8879(6) 0.0994(5) 0.06425(19) 0.0326(11) Uani d U . . 1.0 . .
H H107 0.9887 0.057 0.0501 0.039 Uiso calc U . R 1.0 . .
C C108 0.8045(5) 0.2266(4) 0.05885(17) 0.0266(10) Uani d U . . 1.0 . .
H H108 0.8383 0.2891 0.0397 0.032 Uiso calc U . R 1.0 . .
B B3 0.5303(6) 0.3709(5) 0.09052(18) 0.0201(10) Uani d U . . 1.0 . .
H H3B 0.555(5) 0.447(4) 0.0677(17) 0.024 Uiso d U . . 1.0 . .
Cu Cu3 0.45383(5) 0.14636(3) 0.15128(2) 0.01617(11) Uani d U . . 1.0 . .
N N17 0.2658(4) 0.0354(3) 0.22218(12) 0.0140(7) Uani d U . . 1.0 . .
N N18 0.4023(4) -0.1010(3) 0.17534(12) 0.0146(7) Uani d U . . 1.0 . .
N N19 0.4587(4) 0.3162(3) 0.17558(13) 0.0173(7) Uani d U . . 1.0 . .
N N20 0.5029(4) 0.3981(3) 0.14261(13) 0.0183(7) Uani d U . . 1.0 . .
N N21 0.3240(4) 0.2572(3) 0.09437(13) 0.0198(7) Uani d U . . 1.0 . .
N N22 0.3778(4) 0.3534(3) 0.07411(12) 0.0188(7) Uani d U . . 1.0 . .
N N23 0.6585(4) 0.1355(3) 0.10831(13) 0.0195(7) Uani d U . . 1.0 . .
N N24 0.6677(4) 0.2469(3) 0.08527(13) 0.0200(7) Uani d U . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.365(6) ?
C1 N1 . 1.380(5) ?
C1 Cu1 . 1.882(4) ?
C2 C3 . 1.336(7) ?
C2 N2 . 1.382(5) ?
C2 H2 . 0.95 ?
C3 N1 . 1.379(6) ?
C3 H3 . 0.95 ?
C4 C9 . 1.399(6) ?
C4 C5 . 1.406(7) ?
C4 N2 . 1.442(6) ?
C5 C6 . 1.398(7) ?
C5 C13A . 1.51(3) ?
C5 C13 . 1.535(11) ?
C6 C7 . 1.367(7) ?
C6 H6 . 0.95 ?
C7 C8 . 1.377(7) ?
C7 H7 . 0.95 ?
C8 C9 . 1.398(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.506(6) ?
C10 C11 . 1.521(7) ?
C10 C12 . 1.526(7) ?
C10 H10 . 1.0 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C15 . 1.532(14) ?
C13 C14 . 1.542(11) ?
C13 H13 . 1.0 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C13A C14A . 1.541(19) ?
C13A C15A . 1.55(2) ?
C13A H13A . 1.0 ?
C14A H14D . 0.98 ?
C14A H14E . 0.98 ?
C14A H14F . 0.98 ?
C15A H15D . 0.98 ?
C15A H15E . 0.98 ?
C15A H15F . 0.98 ?
C16 C17 . 1.396(7) ?
C16 C21 . 1.410(6) ?
C16 N1 . 1.443(6) ?
C17 C18 . 1.401(7) ?
C17 C22 . 1.524(6) ?
C18 C19 . 1.385(7) ?
C18 H18 . 0.95 ?
C19 C20 . 1.384(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.397(7) ?
C20 H20 . 0.95 ?
C21 C25 . 1.484(13) ?
C21 C25A . 1.64(4) ?
C22 C23 . 1.517(7) ?
C22 C24 . 1.536(7) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C27 . 1.527(10) ?
C25 C26 . 1.554(10) ?
C25 H25 . 1.0 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C25A C27A . 1.53(2) ?
C25A C26A . 1.55(2) ?
C25A H25A . 1.0 ?
C26A H26D . 0.98 ?
C26A H26E . 0.98 ?
C26A H26F . 0.98 ?
C27A H27D . 0.98 ?
C27A H27E . 0.98 ?
C27A H27F . 0.98 ?
C28 N3 . 1.332(6) ?
C28 C29 . 1.403(7) ?
C28 H28 . 0.95 ?
C29 C30 . 1.359(7) ?
C29 H29 . 0.95 ?
C30 N4 . 1.350(6) ?
C30 H30 . 0.95 ?
C31 N5 . 1.330(5) ?
C31 C32 . 1.395(6) ?
C31 H31 . 0.95 ?
C32 C33 . 1.377(7) ?
C32 H32 . 0.95 ?
C33 N6 . 1.350(6) ?
C33 H33 . 0.95 ?
C34 N7 . 1.321(6) ?
C34 C35 . 1.411(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.377(6) ?
C35 H35 . 0.95 ?
C36 N8 . 1.346(5) ?
C36 H36 . 0.95 ?
B1 N8 . 1.534(6) ?
B1 N6 . 1.545(6) ?
B1 N4 . 1.548(6) ?
B1 H1B . 1.13(5) ?
Cu1 N3 . 2.092(4) ?
Cu1 N5 . 2.111(4) ?
Cu1 N7 . 2.137(3) ?
N3 N4 . 1.362(5) ?
N5 N6 . 1.363(5) ?
N7 N8 . 1.369(5) ?
C37 N9 . 1.366(5) ?
C37 N10 . 1.379(5) ?
C37 Cu2 . 1.897(4) ?
C38 C39 . 1.339(6) ?
C38 N9 . 1.396(5) ?
C38 H38 . 0.95 ?
C39 N10 . 1.389(5) ?
C39 H39 . 0.95 ?
C40 C45 . 1.394(6) ?
C40 C41 . 1.405(6) ?
C40 N9 . 1.444(5) ?
C41 C42 . 1.393(6) ?
C41 C46 . 1.519(6) ?
C42 C43 . 1.387(7) ?
C42 H42 . 0.95 ?
C43 C44 . 1.377(7) ?
C43 H43 . 0.95 ?
C44 C45 . 1.398(6) ?
C44 H44 . 0.95 ?
C45 C49 . 1.526(6) ?
C46 C48 . 1.525(6) ?
C46 C47 . 1.534(7) ?
C46 H46 . 1.0 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C51 . 1.531(6) ?
C49 C50 . 1.532(6) ?
C49 H49 . 1.0 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 C57 . 1.401(6) ?
C52 C53 . 1.403(6) ?
C52 N10 . 1.448(5) ?
C53 C54 . 1.390(6) ?
C53 C58 . 1.524(6) ?
C54 C55 . 1.392(7) ?
C54 H54 . 0.95 ?
C55 C56 . 1.373(7) ?
C55 H55 . 0.95 ?
C56 C57 . 1.399(6) ?
C56 H56 . 0.95 ?
C57 C61 . 1.522(6) ?
C58 C60 . 1.528(6) ?
C58 C59 . 1.531(6) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C62 . 1.534(6) ?
C61 C63 . 1.536(6) ?
C61 H61 . 1.0 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 N11 . 1.324(5) ?
C64 C65 . 1.408(5) ?
C64 H64 . 0.95 ?
C65 C66 . 1.364(6) ?
C65 H65 . 0.95 ?
C66 N12 . 1.347(5) ?
C66 H66 . 0.95 ?
C67 N13 . 1.326(5) ?
C67 C68 . 1.414(6) ?
C67 H67 . 0.95 ?
C68 C69 . 1.369(6) ?
C68 H68 . 0.95 ?
C69 N14 . 1.348(5) ?
C69 H69 . 0.95 ?
C70 N15 . 1.329(5) ?
C70 C71 . 1.392(5) ?
C70 H70 . 0.95 ?
C71 C72 . 1.377(5) ?
C71 H71 . 0.95 ?
B2 N16 . 1.530(6) ?
B2 N12 . 1.543(6) ?
B2 N14 . 1.552(6) ?
B2 H2B . 1.07(4) ?
Cu2 N11 . 2.093(3) ?
Cu2 N15 . 2.108(3) ?
Cu2 N13 . 2.144(3) ?
N11 N12 . 1.369(4) ?
N13 N14 . 1.365(4) ?
N15 N16 . 1.376(4) ?
N16 C72 . 1.349(5) ?
C72 H72 . 0.95 ?
C73 N18 . 1.366(5) ?
C73 N17 . 1.371(5) ?
C73 Cu3 . 1.896(4) ?
C74 C75 . 1.347(6) ?
C74 N17 . 1.393(5) ?
C74 H74 . 0.95 ?
C75 N18 . 1.389(5) ?
C75 H75 . 0.95 ?
C76 C81 . 1.387(6) ?
C76 C77 . 1.402(6) ?
C76 N17 . 1.453(5) ?
C77 C78 . 1.397(5) ?
C77 C82 . 1.521(6) ?
C78 C79 . 1.390(6) ?
C78 H78 . 0.95 ?
C79 C80 . 1.390(6) ?
C79 H79 . 0.95 ?
C80 C81 . 1.399(6) ?
C80 H80 . 0.95 ?
C81 C85 . 1.528(6) ?
C82 C84 . 1.529(7) ?
C82 C83 . 1.532(6) ?
C82 H82 . 1.0 ?
C83 H83A . 0.98 ?
C83 H83B . 0.98 ?
C83 H83C . 0.98 ?
C84 H84A . 0.98 ?
C84 H84B . 0.98 ?
C84 H84C . 0.98 ?
C85 C86 . 1.517(7) ?
C85 C87 . 1.527(7) ?
C85 H85 . 1.0 ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
C87 H87A . 0.98 ?
C87 H87B . 0.98 ?
C87 H87C . 0.98 ?
C88 C93 . 1.400(6) ?
C88 C89 . 1.408(6) ?
C88 N18 . 1.443(5) ?
C89 C90 . 1.395(6) ?
C89 C94 . 1.517(6) ?
C90 C91 . 1.384(6) ?
C90 H90 . 0.95 ?
C91 C92 . 1.377(6) ?
C91 H91 . 0.95 ?
C92 C93 . 1.403(6) ?
C92 H92 . 0.95 ?
C93 C97 . 1.526(6) ?
C94 C95 . 1.530(6) ?
C94 C96 . 1.534(6) ?
C94 H94 . 1.0 ?
C95 H95A . 0.98 ?
C95 H95B . 0.98 ?
C95 H95C . 0.98 ?
C96 H96A . 0.98 ?
C96 H96B . 0.98 ?
C96 H96C . 0.98 ?
C97 C98 . 1.526(6) ?
C97 C99 . 1.542(6) ?
C97 H97 . 1.0 ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 H99A . 0.98 ?
C99 H99B . 0.98 ?
C99 H99C . 0.98 ?
C100 N19 . 1.331(5) ?
C100 C101 . 1.403(6) ?
C100 H100 . 0.95 ?
C101 C102 . 1.369(7) ?
C101 H101 . 0.95 ?
C102 N20 . 1.359(5) ?
C102 H102 . 0.95 ?
C103 N21 . 1.330(5) ?
C103 C104 . 1.392(6) ?
C103 H103 . 0.95 ?
C104 C105 . 1.373(7) ?
C104 H104 . 0.95 ?
C105 N22 . 1.351(6) ?
C105 H105 . 0.95 ?
C106 N23 . 1.333(6) ?
C106 C107 . 1.385(7) ?
C106 H106 . 0.95 ?
C107 C108 . 1.384(7) ?
C107 H107 . 0.95 ?
C108 N24 . 1.342(6) ?
C108 H108 . 0.95 ?
B3 N20 . 1.534(6) ?
B3 N22 . 1.546(6) ?
B3 N24 . 1.546(6) ?
B3 H3B . 1.08(5) ?
Cu3 N23 . 2.082(4) ?
Cu3 N19 . 2.105(3) ?
Cu3 N21 . 2.128(4) ?
N19 N20 . 1.365(5) ?
N21 N22 . 1.367(5) ?
N23 N24 . 1.370(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N1 . . 101.7(3) ?
N2 C1 Cu1 . . 129.1(3) ?
N1 C1 Cu1 . . 128.3(3) ?
C3 C2 N2 . . 106.3(4) ?
C3 C2 H2 . . 126.8 ?
N2 C2 H2 . . 126.8 ?
C2 C3 N1 . . 107.1(4) ?
C2 C3 H3 . . 126.5 ?
N1 C3 H3 . . 126.5 ?
C9 C4 C5 . . 122.9(4) ?
C9 C4 N2 . . 119.5(4) ?
C5 C4 N2 . . 117.6(4) ?
C6 C5 C4 . . 117.2(4) ?
C6 C5 C13A . . 108.4(9) ?
C4 C5 C13A . . 134.4(9) ?
C6 C5 C13 . . 126.0(5) ?
C4 C5 C13 . . 116.7(5) ?
C7 C6 C5 . . 120.9(5) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C8 . . 120.8(5) ?
C6 C7 H7 . . 119.6 ?
C8 C7 H7 . . 119.6 ?
C7 C8 C9 . . 121.4(4) ?
C7 C8 H8 . . 119.3 ?
C9 C8 H8 . . 119.3 ?
C8 C9 C4 . . 116.7(4) ?
C8 C9 C10 . . 121.1(4) ?
C4 C9 C10 . . 122.1(4) ?
C9 C10 C11 . . 110.0(4) ?
C9 C10 C12 . . 112.3(4) ?
C11 C10 C12 . . 111.6(4) ?
C9 C10 H10 . . 107.6 ?
C11 C10 H10 . . 107.6 ?
C12 C10 H10 . . 107.6 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C15 C13 C5 . . 110.6(12) ?
C15 C13 C14 . . 110.8(9) ?
C5 C13 C14 . . 110.5(7) ?
C15 C13 H13 . . 108.3 ?
C5 C13 H13 . . 108.3 ?
C14 C13 H13 . . 108.3 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C5 C13A C14A . . 119.1(17) ?
C5 C13A C15A . . 106.(3) ?
C14A C13A C15A . . 109.(2) ?
C5 C13A H13A . . 107.4 ?
C14A C13A H13A . . 107.4 ?
C15A C13A H13A . . 107.4 ?
C13A C14A H14D . . 109.5 ?
C13A C14A H14E . . 109.5 ?
H14D C14A H14E . . 109.5 ?
C13A C14A H14F . . 109.5 ?
H14D C14A H14F . . 109.5 ?
H14E C14A H14F . . 109.5 ?
C13A C15A H15D . . 109.5 ?
C13A C15A H15E . . 109.5 ?
H15D C15A H15E . . 109.5 ?
C13A C15A H15F . . 109.5 ?
H15D C15A H15F . . 109.5 ?
H15E C15A H15F . . 109.5 ?
C17 C16 C21 . . 123.3(4) ?
C17 C16 N1 . . 119.0(4) ?
C21 C16 N1 . . 117.6(4) ?
C16 C17 C18 . . 117.0(4) ?
C16 C17 C22 . . 122.9(4) ?
C18 C17 C22 . . 120.1(5) ?
C19 C18 C17 . . 120.9(5) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C20 C19 C18 . . 120.8(5) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 120.8(5) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
C20 C21 C16 . . 117.1(5) ?
C20 C21 C25 . . 120.6(6) ?
C16 C21 C25 . . 122.3(6) ?
C20 C21 C25A . . 121.3(15) ?
C16 C21 C25A . . 120.8(15) ?
C23 C22 C17 . . 110.9(4) ?
C23 C22 C24 . . 110.8(5) ?
C17 C22 C24 . . 110.6(4) ?
C23 C22 H22 . . 108.1 ?
C17 C22 H22 . . 108.1 ?
C24 C22 H22 . . 108.1 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C21 C25 C27 . . 111.1(7) ?
C21 C25 C26 . . 114.1(9) ?
C27 C25 C26 . . 108.5(7) ?
C21 C25 H25 . . 107.6 ?
C27 C25 H25 . . 107.6 ?
C26 C25 H25 . . 107.6 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C27A C25A C26A . . 108.(2) ?
C27A C25A C21 . . 116.(3) ?
C26A C25A C21 . . 106.(2) ?
C27A C25A H25A . . 109.0 ?
C26A C25A H25A . . 109.0 ?
C21 C25A H25A . . 109.0 ?
C25A C26A H26D . . 109.5 ?
C25A C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C25A C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
C25A C27A H27D . . 109.5 ?
C25A C27A H27E . . 109.5 ?
H27D C27A H27E . . 109.5 ?
C25A C27A H27F . . 109.5 ?
H27D C27A H27F . . 109.5 ?
H27E C27A H27F . . 109.5 ?
N3 C28 C29 . . 110.0(4) ?
N3 C28 H28 . . 125.0 ?
C29 C28 H28 . . 125.0 ?
C30 C29 C28 . . 105.3(4) ?
C30 C29 H29 . . 127.3 ?
C28 C29 H29 . . 127.3 ?
N4 C30 C29 . . 108.4(4) ?
N4 C30 H30 . . 125.8 ?
C29 C30 H30 . . 125.8 ?
N5 C31 C32 . . 111.2(4) ?
N5 C31 H31 . . 124.4 ?
C32 C31 H31 . . 124.4 ?
C33 C32 C31 . . 104.4(4) ?
C33 C32 H32 . . 127.8 ?
C31 C32 H32 . . 127.8 ?
N6 C33 C32 . . 108.5(4) ?
N6 C33 H33 . . 125.8 ?
C32 C33 H33 . . 125.8 ?
N7 C34 C35 . . 110.1(4) ?
N7 C34 H34 . . 124.9 ?
C35 C34 H34 . . 124.9 ?
C36 C35 C34 . . 104.8(4) ?
C36 C35 H35 . . 127.6 ?
C34 C35 H35 . . 127.6 ?
N8 C36 C35 . . 108.3(4) ?
N8 C36 H36 . . 125.8 ?
C35 C36 H36 . . 125.8 ?
N8 B1 N6 . . 109.3(4) ?
N8 B1 N4 . . 109.4(4) ?
N6 B1 N4 . . 108.5(3) ?
N8 B1 H1B . . 109.(2) ?
N6 B1 H1B . . 110.(2) ?
N4 B1 H1B . . 110.(2) ?
C1 Cu1 N3 . . 130.27(16) ?
C1 Cu1 N5 . . 122.90(17) ?
N3 Cu1 N5 . . 87.14(14) ?
C1 Cu1 N7 . . 125.04(17) ?
N3 Cu1 N7 . . 91.45(14) ?
N5 Cu1 N7 . . 87.25(14) ?
C3 N1 C1 . . 112.1(4) ?
C3 N1 C16 . . 122.6(4) ?
C1 N1 C16 . . 124.9(4) ?
C1 N2 C2 . . 112.8(4) ?
C1 N2 C4 . . 124.0(3) ?
C2 N2 C4 . . 122.6(4) ?
C28 N3 N4 . . 106.5(4) ?
C28 N3 Cu1 . . 137.8(3) ?
N4 N3 Cu1 . . 115.6(3) ?
C30 N4 N3 . . 109.7(3) ?
C30 N4 B1 . . 129.4(4) ?
N3 N4 B1 . . 120.9(3) ?
C31 N5 N6 . . 106.1(3) ?
C31 N5 Cu1 . . 137.9(3) ?
N6 N5 Cu1 . . 115.4(3) ?
C33 N6 N5 . . 109.8(4) ?
C33 N6 B1 . . 129.6(4) ?
N5 N6 B1 . . 120.6(3) ?
C34 N7 N8 . . 107.0(3) ?
C34 N7 Cu1 . . 137.5(3) ?
N8 N7 Cu1 . . 114.9(3) ?
C36 N8 N7 . . 109.7(3) ?
C36 N8 B1 . . 130.2(4) ?
N7 N8 B1 . . 120.0(3) ?
N9 C37 N10 . . 102.7(3) ?
N9 C37 Cu2 . . 129.7(3) ?
N10 C37 Cu2 . . 127.1(3) ?
C39 C38 N9 . . 106.9(4) ?
C39 C38 H38 . . 126.5 ?
N9 C38 H38 . . 126.5 ?
C38 C39 N10 . . 106.7(4) ?
C38 C39 H39 . . 126.7 ?
N10 C39 H39 . . 126.7 ?
C45 C40 C41 . . 122.4(4) ?
C45 C40 N9 . . 118.5(4) ?
C41 C40 N9 . . 119.2(4) ?
C42 C41 C40 . . 117.5(4) ?
C42 C41 C46 . . 120.4(4) ?
C40 C41 C46 . . 122.1(4) ?
C43 C42 C41 . . 121.1(4) ?
C43 C42 H42 . . 119.5 ?
C41 C42 H42 . . 119.5 ?
C44 C43 C42 . . 120.2(4) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C43 C44 C45 . . 121.0(4) ?
C43 C44 H44 . . 119.5 ?
C45 C44 H44 . . 119.5 ?
C40 C45 C44 . . 117.8(4) ?
C40 C45 C49 . . 123.6(4) ?
C44 C45 C49 . . 118.6(4) ?
C41 C46 C48 . . 113.2(4) ?
C41 C46 C47 . . 109.7(4) ?
C48 C46 C47 . . 110.6(4) ?
C41 C46 H46 . . 107.7 ?
C48 C46 H46 . . 107.7 ?
C47 C46 H46 . . 107.7 ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C45 C49 C51 . . 110.9(4) ?
C45 C49 C50 . . 111.5(4) ?
C51 C49 C50 . . 110.9(4) ?
C45 C49 H49 . . 107.8 ?
C51 C49 H49 . . 107.8 ?
C50 C49 H49 . . 107.8 ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C49 C51 H51A . . 109.5 ?
C49 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C49 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C57 C52 C53 . . 123.0(4) ?
C57 C52 N10 . . 119.3(4) ?
C53 C52 N10 . . 117.7(4) ?
C54 C53 C52 . . 117.5(4) ?
C54 C53 C58 . . 120.4(4) ?
C52 C53 C58 . . 122.0(4) ?
C53 C54 C55 . . 120.8(4) ?
C53 C54 H54 . . 119.6 ?
C55 C54 H54 . . 119.6 ?
C56 C55 C54 . . 120.3(4) ?
C56 C55 H55 . . 119.9 ?
C54 C55 H55 . . 119.9 ?
C55 C56 C57 . . 121.7(4) ?
C55 C56 H56 . . 119.2 ?
C57 C56 H56 . . 119.2 ?
C56 C57 C52 . . 116.7(4) ?
C56 C57 C61 . . 121.5(4) ?
C52 C57 C61 . . 121.8(4) ?
C53 C58 C60 . . 112.9(4) ?
C53 C58 C59 . . 110.6(3) ?
C60 C58 C59 . . 110.1(4) ?
C53 C58 H58 . . 107.7 ?
C60 C58 H58 . . 107.7 ?
C59 C58 H58 . . 107.7 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C57 C61 C62 . . 112.7(4) ?
C57 C61 C63 . . 110.5(3) ?
C62 C61 C63 . . 109.6(4) ?
C57 C61 H61 . . 108.0 ?
C62 C61 H61 . . 108.0 ?
C63 C61 H61 . . 108.0 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
N11 C64 C65 . . 110.8(4) ?
N11 C64 H64 . . 124.6 ?
C65 C64 H64 . . 124.6 ?
C66 C65 C64 . . 104.4(4) ?
C66 C65 H65 . . 127.8 ?
C64 C65 H65 . . 127.8 ?
N12 C66 C65 . . 109.0(4) ?
N12 C66 H66 . . 125.5 ?
C65 C66 H66 . . 125.5 ?
N13 C67 C68 . . 110.6(4) ?
N13 C67 H67 . . 124.7 ?
C68 C67 H67 . . 124.7 ?
C69 C68 C67 . . 104.4(4) ?
C69 C68 H68 . . 127.8 ?
C67 C68 H68 . . 127.8 ?
N14 C69 C68 . . 108.7(3) ?
N14 C69 H69 . . 125.6 ?
C68 C69 H69 . . 125.6 ?
N15 C70 C71 . . 111.7(3) ?
N15 C70 H70 . . 124.1 ?
C71 C70 H70 . . 124.1 ?
C72 C71 C70 . . 104.2(3) ?
C72 C71 H71 . . 127.9 ?
C70 C71 H71 . . 127.9 ?
N16 B2 N12 . . 109.2(3) ?
N16 B2 N14 . . 109.9(3) ?
N12 B2 N14 . . 107.9(3) ?
N16 B2 H2B . . 109.(2) ?
N12 B2 H2B . . 114.(2) ?
N14 B2 H2B . . 107.(2) ?
C37 Cu2 N11 . . 131.09(15) ?
C37 Cu2 N15 . . 124.32(14) ?
N11 Cu2 N15 . . 90.30(13) ?
C37 Cu2 N13 . . 122.58(14) ?
N11 Cu2 N13 . . 87.61(13) ?
N15 Cu2 N13 . . 88.45(13) ?
C37 N9 C38 . . 111.8(3) ?
C37 N9 C40 . . 126.3(3) ?
C38 N9 C40 . . 121.6(3) ?
C37 N10 C39 . . 111.9(3) ?
C37 N10 C52 . . 125.3(3) ?
C39 N10 C52 . . 122.3(3) ?
C64 N11 N12 . . 106.3(3) ?
C64 N11 Cu2 . . 137.5(3) ?
N12 N11 Cu2 . . 115.6(2) ?
C66 N12 N11 . . 109.5(3) ?
C66 N12 B2 . . 129.6(3) ?
N11 N12 B2 . . 120.8(3) ?
C67 N13 N14 . . 106.4(3) ?
C67 N13 Cu2 . . 138.9(3) ?
N14 N13 Cu2 . . 114.5(2) ?
C69 N14 N13 . . 109.9(3) ?
C69 N14 B2 . . 129.2(3) ?
N13 N14 B2 . . 120.8(3) ?
C70 N15 N16 . . 105.8(3) ?
C70 N15 Cu2 . . 138.1(3) ?
N16 N15 Cu2 . . 115.1(2) ?
C72 N16 N15 . . 109.4(3) ?
C72 N16 B2 . . 130.1(3) ?
N15 N16 B2 . . 120.5(3) ?
N16 C72 C71 . . 108.9(3) ?
N16 C72 H72 . . 125.5 ?
C71 C72 H72 . . 125.5 ?
N18 C73 N17 . . 102.8(3) ?
N18 C73 Cu3 . . 128.5(3) ?
N17 C73 Cu3 . . 127.3(3) ?
C75 C74 N17 . . 106.6(4) ?
C75 C74 H74 . . 126.7 ?
N17 C74 H74 . . 126.7 ?
C74 C75 N18 . . 106.4(3) ?
C74 C75 H75 . . 126.8 ?
N18 C75 H75 . . 126.8 ?
C81 C76 C77 . . 124.1(4) ?
C81 C76 N17 . . 117.8(4) ?
C77 C76 N17 . . 118.1(4) ?
C78 C77 C76 . . 116.9(4) ?
C78 C77 C82 . . 121.7(4) ?
C76 C77 C82 . . 121.4(4) ?
C79 C78 C77 . . 120.5(4) ?
C79 C78 H78 . . 119.7 ?
C77 C78 H78 . . 119.7 ?
C80 C79 C78 . . 120.8(4) ?
C80 C79 H79 . . 119.6 ?
C78 C79 H79 . . 119.6 ?
C79 C80 C81 . . 120.6(4) ?
C79 C80 H80 . . 119.7 ?
C81 C80 H80 . . 119.7 ?
C76 C81 C80 . . 117.1(4) ?
C76 C81 C85 . . 122.8(4) ?
C80 C81 C85 . . 120.0(4) ?
C77 C82 C84 . . 110.4(4) ?
C77 C82 C83 . . 113.0(4) ?
C84 C82 C83 . . 110.0(4) ?
C77 C82 H82 . . 107.7 ?
C84 C82 H82 . . 107.7 ?
C83 C82 H82 . . 107.7 ?
C82 C83 H83A . . 109.5 ?
C82 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C82 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C82 C84 H84A . . 109.5 ?
C82 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C82 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C86 C85 C87 . . 112.0(5) ?
C86 C85 C81 . . 110.7(4) ?
C87 C85 C81 . . 111.6(4) ?
C86 C85 H85 . . 107.4 ?
C87 C85 H85 . . 107.4 ?
C81 C85 H85 . . 107.4 ?
C85 C86 H86A . . 109.5 ?
C85 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C85 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C85 C87 H87A . . 109.5 ?
C85 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C85 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
C93 C88 C89 . . 122.7(4) ?
C93 C88 N18 . . 118.9(4) ?
C89 C88 N18 . . 118.3(4) ?
C90 C89 C88 . . 117.2(4) ?
C90 C89 C94 . . 121.0(4) ?
C88 C89 C94 . . 121.8(4) ?
C91 C90 C89 . . 121.0(4) ?
C91 C90 H90 . . 119.5 ?
C89 C90 H90 . . 119.5 ?
C92 C91 C90 . . 120.8(4) ?
C92 C91 H91 . . 119.6 ?
C90 C91 H91 . . 119.6 ?
C91 C92 C93 . . 120.8(4) ?
C91 C92 H92 . . 119.6 ?
C93 C92 H92 . . 119.6 ?
C88 C93 C92 . . 117.4(4) ?
C88 C93 C97 . . 122.6(4) ?
C92 C93 C97 . . 119.9(4) ?
C89 C94 C95 . . 113.5(4) ?
C89 C94 C96 . . 111.4(4) ?
C95 C94 C96 . . 110.1(4) ?
C89 C94 H94 . . 107.2 ?
C95 C94 H94 . . 107.2 ?
C96 C94 H94 . . 107.2 ?
C94 C95 H95A . . 109.5 ?
C94 C95 H95B . . 109.5 ?
H95A C95 H95B . . 109.5 ?
C94 C95 H95C . . 109.5 ?
H95A C95 H95C . . 109.5 ?
H95B C95 H95C . . 109.5 ?
C94 C96 H96A . . 109.5 ?
C94 C96 H96B . . 109.5 ?
H96A C96 H96B . . 109.5 ?
C94 C96 H96C . . 109.5 ?
H96A C96 H96C . . 109.5 ?
H96B C96 H96C . . 109.5 ?
C93 C97 C98 . . 110.4(4) ?
C93 C97 C99 . . 110.9(4) ?
C98 C97 C99 . . 110.6(4) ?
C93 C97 H97 . . 108.3 ?
C98 C97 H97 . . 108.3 ?
C99 C97 H97 . . 108.3 ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97 C99 H99A . . 109.5 ?
C97 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C97 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
N19 C100 C101 . . 110.9(4) ?
N19 C100 H100 . . 124.6 ?
C101 C100 H100 . . 124.6 ?
C102 C101 C100 . . 104.7(4) ?
C102 C101 H101 . . 127.6 ?
C100 C101 H101 . . 127.6 ?
N20 C102 C101 . . 108.5(4) ?
N20 C102 H102 . . 125.8 ?
C101 C102 H102 . . 125.8 ?
N21 C103 C104 . . 110.8(4) ?
N21 C103 H103 . . 124.6 ?
C104 C103 H103 . . 124.6 ?
C105 C104 C103 . . 104.8(4) ?
C105 C104 H104 . . 127.6 ?
C103 C104 H104 . . 127.6 ?
N22 C105 C104 . . 108.5(4) ?
N22 C105 H105 . . 125.7 ?
C104 C105 H105 . . 125.7 ?
N23 C106 C107 . . 111.5(4) ?
N23 C106 H106 . . 124.2 ?
C107 C106 H106 . . 124.2 ?
C108 C107 C106 . . 104.4(4) ?
C108 C107 H107 . . 127.8 ?
C106 C107 H107 . . 127.8 ?
N24 C108 C107 . . 108.5(4) ?
N24 C108 H108 . . 125.8 ?
C107 C108 H108 . . 125.8 ?
N20 B3 N22 . . 108.5(4) ?
N20 B3 N24 . . 109.2(4) ?
N22 B3 N24 . . 108.6(3) ?
N20 B3 H3B . . 113.(2) ?
N22 B3 H3B . . 107.(2) ?
N24 B3 H3B . . 110.(3) ?
C73 Cu3 N23 . . 131.57(15) ?
C73 Cu3 N19 . . 126.65(15) ?
N23 Cu3 N19 . . 90.90(14) ?
C73 Cu3 N21 . . 119.80(15) ?
N23 Cu3 N21 . . 87.09(14) ?
N19 Cu3 N21 . . 87.43(13) ?
C73 N17 C74 . . 111.8(3) ?
C73 N17 C76 . . 124.1(3) ?
C74 N17 C76 . . 123.1(3) ?
C73 N18 C75 . . 112.3(3) ?
C73 N18 C88 . . 123.7(3) ?
C75 N18 C88 . . 123.5(3) ?
C100 N19 N20 . . 106.3(3) ?
C100 N19 Cu3 . . 137.8(3) ?
N20 N19 Cu3 . . 115.8(3) ?
C102 N20 N19 . . 109.7(3) ?
C102 N20 B3 . . 129.5(4) ?
N19 N20 B3 . . 120.7(3) ?
C103 N21 N22 . . 106.4(3) ?
C103 N21 Cu3 . . 137.6(3) ?
N22 N21 Cu3 . . 115.6(2) ?
C105 N22 N21 . . 109.4(4) ?
C105 N22 B3 . . 130.3(4) ?
N21 N22 B3 . . 120.3(3) ?
C106 N23 N24 . . 105.7(3) ?
C106 N23 Cu3 . . 138.3(3) ?
N24 N23 Cu3 . . 116.0(3) ?
C108 N24 N23 . . 109.9(4) ?
C108 N24 B3 . . 129.3(4) ?
N23 N24 B3 . . 120.8(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C2 C3 N1 . . . . 0.1(6) ?
C9 C4 C5 C6 . . . . -1.5(7) ?
N2 C4 C5 C6 . . . . 175.1(4) ?
C9 C4 C5 C13A . . . . 177.7(13) ?
N2 C4 C5 C13A . . . . -5.7(15) ?
C9 C4 C5 C13 . . . . 176.8(5) ?
N2 C4 C5 C13 . . . . -6.7(7) ?
C4 C5 C6 C7 . . . . -0.5(7) ?
C13A C5 C6 C7 . . . . -179.9(10) ?
C13 C5 C6 C7 . . . . -178.6(6) ?
C5 C6 C7 C8 . . . . 2.4(8) ?
C6 C7 C8 C9 . . . . -2.5(8) ?
C7 C8 C9 C4 . . . . 0.5(7) ?
C7 C8 C9 C10 . . . . -177.6(5) ?
C5 C4 C9 C8 . . . . 1.5(7) ?
N2 C4 C9 C8 . . . . -175.0(4) ?
C5 C4 C9 C10 . . . . 179.5(4) ?
N2 C4 C9 C10 . . . . 3.1(7) ?
C8 C9 C10 C11 . . . . 81.6(5) ?
C4 C9 C10 C11 . . . . -96.4(5) ?
C8 C9 C10 C12 . . . . -43.3(6) ?
C4 C9 C10 C12 . . . . 138.7(4) ?
C6 C5 C13 C15 . . . . 63.7(14) ?
C4 C5 C13 C15 . . . . -114.4(12) ?
C6 C5 C13 C14 . . . . -59.3(9) ?
C4 C5 C13 C14 . . . . 122.6(6) ?
C6 C5 C13A C14A . . . . -29.(2) ?
C4 C5 C13A C14A . . . . 151.5(13) ?
C6 C5 C13A C15A . . . . 94.(3) ?
C4 C5 C13A C15A . . . . -85.(3) ?
C21 C16 C17 C18 . . . . -2.0(6) ?
N1 C16 C17 C18 . . . . 175.3(4) ?
C21 C16 C17 C22 . . . . 179.2(4) ?
N1 C16 C17 C22 . . . . -3.5(6) ?
C16 C17 C18 C19 . . . . 0.4(7) ?
C22 C17 C18 C19 . . . . 179.2(4) ?
C17 C18 C19 C20 . . . . 0.5(7) ?
C18 C19 C20 C21 . . . . 0.1(7) ?
C19 C20 C21 C16 . . . . -1.5(7) ?
C19 C20 C21 C25 . . . . 175.6(5) ?
C19 C20 C21 C25A . . . . -171.7(11) ?
C17 C16 C21 C20 . . . . 2.5(6) ?
N1 C16 C21 C20 . . . . -174.7(4) ?
C17 C16 C21 C25 . . . . -174.5(5) ?
N1 C16 C21 C25 . . . . 8.2(7) ?
C17 C16 C21 C25A . . . . 172.8(11) ?
N1 C16 C21 C25A . . . . -4.5(12) ?
C16 C17 C22 C23 . . . . -130.0(5) ?
C18 C17 C22 C23 . . . . 51.2(6) ?
C16 C17 C22 C24 . . . . 106.6(5) ?
C18 C17 C22 C24 . . . . -72.1(6) ?
C20 C21 C25 C27 . . . . 93.8(9) ?
C16 C21 C25 C27 . . . . -89.2(9) ?
C20 C21 C25 C26 . . . . -29.3(9) ?
C16 C21 C25 C26 . . . . 147.7(7) ?
C20 C21 C25A C27A . . . . 52.(3) ?
C16 C21 C25A C27A . . . . -118.(2) ?
C20 C21 C25A C26A . . . . -68.(3) ?
C16 C21 C25A C26A . . . . 123.(2) ?
N3 C28 C29 C30 . . . . 0.2(5) ?
C28 C29 C30 N4 . . . . 0.3(5) ?
N5 C31 C32 C33 . . . . -0.2(5) ?
C31 C32 C33 N6 . . . . 0.1(5) ?
N7 C34 C35 C36 . . . . 0.2(5) ?
C34 C35 C36 N8 . . . . -0.1(5) ?
N2 C1 Cu1 N3 . . . . -159.9(4) ?
N1 C1 Cu1 N3 . . . . 33.0(5) ?
N2 C1 Cu1 N5 . . . . 82.1(5) ?
N1 C1 Cu1 N5 . . . . -85.0(4) ?
N2 C1 Cu1 N7 . . . . -30.5(5) ?
N1 C1 Cu1 N7 . . . . 162.4(3) ?
C2 C3 N1 C1 . . . . 0.7(6) ?
C2 C3 N1 C16 . . . . -172.3(5) ?
N2 C1 N1 C3 . . . . -1.1(5) ?
Cu1 C1 N1 C3 . . . . 168.7(4) ?
N2 C1 N1 C16 . . . . 171.7(4) ?
Cu1 C1 N1 C16 . . . . -18.5(7) ?
C17 C16 N1 C3 . . . . -87.7(6) ?
C21 C16 N1 C3 . . . . 89.7(6) ?
C17 C16 N1 C1 . . . . 100.3(5) ?
C21 C16 N1 C1 . . . . -82.3(6) ?
N1 C1 N2 C2 . . . . 1.1(5) ?
Cu1 C1 N2 C2 . . . . -168.6(4) ?
N1 C1 N2 C4 . . . . -170.1(4) ?
Cu1 C1 N2 C4 . . . . 20.2(7) ?
C3 C2 N2 C1 . . . . -0.8(6) ?
C3 C2 N2 C4 . . . . 170.6(5) ?
C9 C4 N2 C1 . . . . -91.6(5) ?
C5 C4 N2 C1 . . . . 91.7(5) ?
C9 C4 N2 C2 . . . . 97.9(6) ?
C5 C4 N2 C2 . . . . -78.7(6) ?
C29 C28 N3 N4 . . . . -0.5(5) ?
C29 C28 N3 Cu1 . . . . -177.8(3) ?
C29 C30 N4 N3 . . . . -0.6(5) ?
C29 C30 N4 B1 . . . . 177.2(4) ?
C28 N3 N4 C30 . . . . 0.7(5) ?
Cu1 N3 N4 C30 . . . . 178.7(3) ?
C28 N3 N4 B1 . . . . -177.4(4) ?
Cu1 N3 N4 B1 . . . . 0.6(5) ?
N8 B1 N4 C30 . . . . 122.2(5) ?
N6 B1 N4 C30 . . . . -118.7(5) ?
N8 B1 N4 N3 . . . . -60.2(5) ?
N6 B1 N4 N3 . . . . 59.0(5) ?
C32 C31 N5 N6 . . . . 0.3(5) ?
C32 C31 N5 Cu1 . . . . -169.8(3) ?
C32 C33 N6 N5 . . . . 0.1(5) ?
C32 C33 N6 B1 . . . . 177.9(4) ?
C31 N5 N6 C33 . . . . -0.2(5) ?
Cu1 N5 N6 C33 . . . . 172.5(3) ?
C31 N5 N6 B1 . . . . -178.3(4) ?
Cu1 N5 N6 B1 . . . . -5.6(5) ?
N8 B1 N6 C33 . . . . -113.7(5) ?
N4 B1 N6 C33 . . . . 127.0(4) ?
N8 B1 N6 N5 . . . . 63.9(5) ?
N4 B1 N6 N5 . . . . -55.4(5) ?
C35 C34 N7 N8 . . . . -0.2(5) ?
C35 C34 N7 Cu1 . . . . -171.0(3) ?
C35 C36 N8 N7 . . . . 0.0(5) ?
C35 C36 N8 B1 . . . . -176.3(4) ?
C34 N7 N8 C36 . . . . 0.1(5) ?
Cu1 N7 N8 C36 . . . . 173.3(3) ?
C34 N7 N8 B1 . . . . 176.9(4) ?
Cu1 N7 N8 B1 . . . . -9.9(5) ?
N6 B1 N8 C36 . . . . 122.9(5) ?
N4 B1 N8 C36 . . . . -118.5(5) ?
N6 B1 N8 N7 . . . . -53.2(5) ?
N4 B1 N8 N7 . . . . 65.4(5) ?
N9 C38 C39 N10 . . . . -0.3(5) ?
C45 C40 C41 C42 . . . . -1.6(6) ?
N9 C40 C41 C42 . . . . 176.8(4) ?
C45 C40 C41 C46 . . . . -179.6(4) ?
N9 C40 C41 C46 . . . . -1.1(6) ?
C40 C41 C42 C43 . . . . -0.8(7) ?
C46 C41 C42 C43 . . . . 177.2(4) ?
C41 C42 C43 C44 . . . . 2.3(8) ?
C42 C43 C44 C45 . . . . -1.5(7) ?
C41 C40 C45 C44 . . . . 2.5(6) ?
N9 C40 C45 C44 . . . . -176.0(4) ?
C41 C40 C45 C49 . . . . -177.3(4) ?
N9 C40 C45 C49 . . . . 4.3(6) ?
C43 C44 C45 C40 . . . . -0.9(7) ?
C43 C44 C45 C49 . . . . 178.9(4) ?
C42 C41 C46 C48 . . . . 34.0(6) ?
C40 C41 C46 C48 . . . . -148.1(4) ?
C42 C41 C46 C47 . . . . -90.0(5) ?
C40 C41 C46 C47 . . . . 87.8(5) ?
C40 C45 C49 C51 . . . . 116.9(5) ?
C44 C45 C49 C51 . . . . -62.8(5) ?
C40 C45 C49 C50 . . . . -119.0(5) ?
C44 C45 C49 C50 . . . . 61.2(5) ?
C57 C52 C53 C54 . . . . 0.1(5) ?
N10 C52 C53 C54 . . . . 178.2(3) ?
C57 C52 C53 C58 . . . . 177.4(3) ?
N10 C52 C53 C58 . . . . -4.4(5) ?
C52 C53 C54 C55 . . . . 0.4(6) ?
C58 C53 C54 C55 . . . . -177.0(4) ?
C53 C54 C55 C56 . . . . -0.3(6) ?
C54 C55 C56 C57 . . . . -0.4(6) ?
C55 C56 C57 C52 . . . . 0.8(6) ?
C55 C56 C57 C61 . . . . -177.3(4) ?
C53 C52 C57 C56 . . . . -0.7(5) ?
N10 C52 C57 C56 . . . . -178.8(3) ?
C53 C52 C57 C61 . . . . 177.4(3) ?
N10 C52 C57 C61 . . . . -0.7(5) ?
C54 C53 C58 C60 . . . . -28.8(5) ?
C52 C53 C58 C60 . . . . 153.9(4) ?
C54 C53 C58 C59 . . . . 95.1(4) ?
C52 C53 C58 C59 . . . . -82.2(5) ?
C56 C57 C61 C62 . . . . -30.7(5) ?
C52 C57 C61 C62 . . . . 151.4(4) ?
C56 C57 C61 C63 . . . . 92.4(5) ?
C52 C57 C61 C63 . . . . -85.6(5) ?
N11 C64 C65 C66 . . . . 0.3(5) ?
C64 C65 C66 N12 . . . . 0.1(5) ?
N13 C67 C68 C69 . . . . -0.3(5) ?
C67 C68 C69 N14 . . . . 0.2(5) ?
N15 C70 C71 C72 . . . . 0.4(5) ?
N9 C37 Cu2 N11 . . . . 32.8(4) ?
N10 C37 Cu2 N11 . . . . -156.8(3) ?
N9 C37 Cu2 N15 . . . . 159.9(3) ?
N10 C37 Cu2 N15 . . . . -29.7(4) ?
N9 C37 Cu2 N13 . . . . -86.7(4) ?
N10 C37 Cu2 N13 . . . . 83.7(4) ?
N10 C37 N9 C38 . . . . -0.8(4) ?
Cu2 C37 N9 C38 . . . . 171.4(3) ?
N10 C37 N9 C40 . . . . 173.4(4) ?
Cu2 C37 N9 C40 . . . . -14.5(6) ?
C39 C38 N9 C37 . . . . 0.7(5) ?
C39 C38 N9 C40 . . . . -173.7(4) ?
C45 C40 N9 C37 . . . . -99.5(5) ?
C41 C40 N9 C37 . . . . 82.0(5) ?
C45 C40 N9 C38 . . . . 74.1(5) ?
C41 C40 N9 C38 . . . . -104.4(5) ?
N9 C37 N10 C39 . . . . 0.6(4) ?
Cu2 C37 N10 C39 . . . . -171.9(3) ?
N9 C37 N10 C52 . . . . -172.3(4) ?
Cu2 C37 N10 C52 . . . . 15.3(6) ?
C38 C39 N10 C37 . . . . -0.2(5) ?
C38 C39 N10 C52 . . . . 172.9(4) ?
C57 C52 N10 C37 . . . . -82.1(5) ?
C53 C52 N10 C37 . . . . 99.7(4) ?
C57 C52 N10 C39 . . . . 105.7(4) ?
C53 C52 N10 C39 . . . . -72.5(5) ?
C65 C64 N11 N12 . . . . -0.6(5) ?
C65 C64 N11 Cu2 . . . . -170.1(3) ?
C65 C66 N12 N11 . . . . -0.5(5) ?
C65 C66 N12 B2 . . . . 175.9(4) ?
C64 N11 N12 C66 . . . . 0.7(4) ?
Cu2 N11 N12 C66 . . . . 172.8(3) ?
C64 N11 N12 B2 . . . . -176.1(4) ?
Cu2 N11 N12 B2 . . . . -4.0(4) ?
N16 B2 N12 C66 . . . . 127.4(4) ?
N14 B2 N12 C66 . . . . -113.1(4) ?
N16 B2 N12 N11 . . . . -56.5(5) ?
N14 B2 N12 N11 . . . . 62.9(4) ?
C68 C67 N13 N14 . . . . 0.3(5) ?
C68 C67 N13 Cu2 . . . . -173.7(3) ?
C68 C69 N14 N13 . . . . 0.0(5) ?
C68 C69 N14 B2 . . . . -178.2(4) ?
C67 N13 N14 C69 . . . . -0.2(4) ?
Cu2 N13 N14 C69 . . . . 175.5(3) ?
C67 N13 N14 B2 . . . . 178.2(4) ?
Cu2 N13 N14 B2 . . . . -6.1(4) ?
N16 B2 N14 C69 . . . . -118.7(4) ?
N12 B2 N14 C69 . . . . 122.3(4) ?
N16 B2 N14 N13 . . . . 63.3(5) ?
N12 B2 N14 N13 . . . . -55.7(4) ?
C71 C70 N15 N16 . . . . 0.0(4) ?
C71 C70 N15 Cu2 . . . . -167.2(3) ?
C70 N15 N16 C72 . . . . -0.5(4) ?
Cu2 N15 N16 C72 . . . . 170.2(2) ?
C70 N15 N16 B2 . . . . -179.5(3) ?
Cu2 N15 N16 B2 . . . . -8.9(4) ?
N12 B2 N16 C72 . . . . -114.3(4) ?
N14 B2 N16 C72 . . . . 127.5(4) ?
N12 B2 N16 N15 . . . . 64.5(4) ?
N14 B2 N16 N15 . . . . -53.7(5) ?
N15 N16 C72 C71 . . . . 0.7(4) ?
B2 N16 C72 C71 . . . . 179.7(4) ?
C70 C71 C72 N16 . . . . -0.7(4) ?
N17 C74 C75 N18 . . . . 0.4(5) ?
C81 C76 C77 C78 . . . . -0.4(6) ?
N17 C76 C77 C78 . . . . 179.5(4) ?
C81 C76 C77 C82 . . . . -179.5(4) ?
N17 C76 C77 C82 . . . . 0.4(6) ?
C76 C77 C78 C79 . . . . 0.1(6) ?
C82 C77 C78 C79 . . . . 179.1(4) ?
C77 C78 C79 C80 . . . . 0.6(7) ?
C78 C79 C80 C81 . . . . -1.0(7) ?
C77 C76 C81 C80 . . . . 0.1(6) ?
N17 C76 C81 C80 . . . . -179.9(4) ?
C77 C76 C81 C85 . . . . -176.5(4) ?
N17 C76 C81 C85 . . . . 3.6(6) ?
C79 C80 C81 C76 . . . . 0.7(6) ?
C79 C80 C81 C85 . . . . 177.3(4) ?
C78 C77 C82 C84 . . . . -88.9(5) ?
C76 C77 C82 C84 . . . . 90.1(5) ?
C78 C77 C82 C83 . . . . 34.8(6) ?
C76 C77 C82 C83 . . . . -146.2(4) ?
C76 C81 C85 C86 . . . . 108.5(5) ?
C80 C81 C85 C86 . . . . -68.0(5) ?
C76 C81 C85 C87 . . . . -126.0(5) ?
C80 C81 C85 C87 . . . . 57.5(6) ?
C93 C88 C89 C90 . . . . -1.8(6) ?
N18 C88 C89 C90 . . . . 175.7(4) ?
C93 C88 C89 C94 . . . . 178.2(4) ?
N18 C88 C89 C94 . . . . -4.3(6) ?
C88 C89 C90 C91 . . . . 0.3(6) ?
C94 C89 C90 C91 . . . . -179.8(4) ?
C89 C90 C91 C92 . . . . 1.0(7) ?
C90 C91 C92 C93 . . . . -0.8(7) ?
C89 C88 C93 C92 . . . . 2.1(6) ?
N18 C88 C93 C92 . . . . -175.4(4) ?
C89 C88 C93 C97 . . . . -178.8(4) ?
N18 C88 C93 C97 . . . . 3.7(6) ?
C91 C92 C93 C88 . . . . -0.7(6) ?
C91 C92 C93 C97 . . . . -179.9(4) ?
C90 C89 C94 C95 . . . . 27.1(6) ?
C88 C89 C94 C95 . . . . -153.0(4) ?
C90 C89 C94 C96 . . . . -97.9(5) ?
C88 C89 C94 C96 . . . . 82.1(5) ?
C88 C93 C97 C98 . . . . 129.2(4) ?
C92 C93 C97 C98 . . . . -51.7(5) ?
C88 C93 C97 C99 . . . . -107.8(4) ?
C92 C93 C97 C99 . . . . 71.3(5) ?
N19 C100 C101 C102 . . . . 0.2(5) ?
C100 C101 C102 N20 . . . . -0.5(5) ?
N21 C103 C104 C105 . . . . 0.3(5) ?
C103 C104 C105 N22 . . . . 0.0(5) ?
N23 C106 C107 C108 . . . . -0.6(6) ?
C106 C107 C108 N24 . . . . 0.3(5) ?
N18 C73 Cu3 N23 . . . . -32.9(5) ?
N17 C73 Cu3 N23 . . . . 162.6(3) ?
N18 C73 Cu3 N19 . . . . -166.2(3) ?
N17 C73 Cu3 N19 . . . . 29.2(4) ?
N18 C73 Cu3 N21 . . . . 82.5(4) ?
N17 C73 Cu3 N21 . . . . -82.0(4) ?
N18 C73 N17 C74 . . . . -0.9(4) ?
Cu3 C73 N17 C74 . . . . 166.8(3) ?
N18 C73 N17 C76 . . . . 168.2(3) ?
Cu3 C73 N17 C76 . . . . -24.2(6) ?
C75 C74 N17 C73 . . . . 0.3(5) ?
C75 C74 N17 C76 . . . . -168.9(4) ?
C81 C76 N17 C73 . . . . -87.2(5) ?
C77 C76 N17 C73 . . . . 92.8(5) ?
C81 C76 N17 C74 . . . . 80.7(5) ?
C77 C76 N17 C74 . . . . -99.3(5) ?
N17 C73 N18 C75 . . . . 1.2(4) ?
Cu3 C73 N18 C75 . . . . -166.3(3) ?
N17 C73 N18 C88 . . . . -170.8(4) ?
Cu3 C73 N18 C88 . . . . 21.8(6) ?
C74 C75 N18 C73 . . . . -1.1(5) ?
C74 C75 N18 C88 . . . . 170.9(4) ?
C93 C88 N18 C73 . . . . -104.6(4) ?
C89 C88 N18 C73 . . . . 77.8(5) ?
C93 C88 N18 C75 . . . . 84.3(5) ?
C89 C88 N18 C75 . . . . -93.3(5) ?
C101 C100 N19 N20 . . . . 0.1(5) ?
C101 C100 N19 Cu3 . . . . 177.0(3) ?
C101 C102 N20 N19 . . . . 0.6(5) ?
C101 C102 N20 B3 . . . . 176.2(4) ?
C100 N19 N20 C102 . . . . -0.4(5) ?
Cu3 N19 N20 C102 . . . . -178.1(3) ?
C100 N19 N20 B3 . . . . -176.5(4) ?
Cu3 N19 N20 B3 . . . . 5.8(5) ?
N22 B3 N20 C102 . . . . -118.9(5) ?
N24 B3 N20 C102 . . . . 122.9(5) ?
N22 B3 N20 N19 . . . . 56.3(5) ?
N24 B3 N20 N19 . . . . -61.9(5) ?
C104 C103 N21 N22 . . . . -0.4(5) ?
C104 C103 N21 Cu3 . . . . 171.3(3) ?
C104 C105 N22 N21 . . . . -0.3(5) ?
C104 C105 N22 B3 . . . . -177.3(4) ?
C103 N21 N22 C105 . . . . 0.5(5) ?
Cu3 N21 N22 C105 . . . . -173.4(3) ?
C103 N21 N22 B3 . . . . 177.8(4) ?
Cu3 N21 N22 B3 . . . . 4.0(5) ?
N20 B3 N22 C105 . . . . 114.5(5) ?
N24 B3 N22 C105 . . . . -127.0(5) ?
N20 B3 N22 N21 . . . . -62.3(5) ?
N24 B3 N22 N21 . . . . 56.3(5) ?
C107 C106 N23 N24 . . . . 0.7(5) ?
C107 C106 N23 Cu3 . . . . 179.7(3) ?
C107 C108 N24 N23 . . . . 0.2(5) ?
C107 C108 N24 B3 . . . . -177.8(4) ?
C106 N23 N24 C108 . . . . -0.6(5) ?
Cu3 N23 N24 C108 . . . . -179.8(3) ?
C106 N23 N24 B3 . . . . 177.7(4) ?
Cu3 N23 N24 B3 . . . . -1.6(5) ?
N20 B3 N24 C108 . . . . -122.7(5) ?
N22 B3 N24 C108 . . . . 119.2(5) ?
N20 B3 N24 N23 . . . . 59.5(5) ?
N22 B3 N24 N23 . . . . -58.6(5) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, hexane'
_exptl_crystal_preparation       ', Luminescent'
