# 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. 
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data_BML063
_database_code_depnum_ccdc_archive 'CCDC 1537802'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Cu(CHDAP)(NO3)2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cu N6 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         592.15
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.7028(6)
_cell_length_b                   9.2443(3)
_cell_length_c                   16.1623(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2644.96(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      3.1865
_cell_measurement_theta_max      28.1621
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            'clear light green'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.310
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244

_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            86434
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             6579
_reflns_number_gt                5817
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1411
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_number_reflns         6579
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_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         0.881
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2599 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

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
O O1 0.6237(2) 0.5465(4) 0.5751(2) 0.0360(8) Uani d . . . 1 . .
Cu Cu1 0.66810(2) 0.39934(5) 0.49763(4) 0.02008(15) Uani d . . . 1 . .
N N1 0.7158(2) 0.2585(4) 0.4169(2) 0.0220(7) Uani d . . . 1 . .
O O2 0.72426(19) 0.3441(4) 0.5985(2) 0.0337(7) Uani d . . . 1 . .
N N2 0.7435(2) 0.5591(4) 0.4167(2) 0.0224(7) Uani d . . . 1 . .
O O3 0.8090(5) 0.2510(13) 0.6739(5) 0.124(4) Uani d . . . 1 . .
N N3 0.60016(19) 0.4311(4) 0.3999(2) 0.0206(7) Uani d . . . 1 . .
O O4 0.8301(2) 0.2662(6) 0.5460(3) 0.0539(12) Uani d . . . 1 . .
N N4 0.58384(18) 0.1958(4) 0.5087(2) 0.0216(7) Uani d . . . 1 . .
C C12 0.6247(2) 0.5086(5) 0.3359(3) 0.0227(8) Uani d . . . 1 . .
C C11 0.5881(3) 0.5049(5) 0.2599(3) 0.0270(9) Uani d . . . 1 . .
H H31 0.6066 0.56 0.2146 0.032 Uiso calc U . R 1 . .
C C31 0.8615(3) 0.9070(6) 0.4510(4) 0.0351(11) Uani d . . . 1 . .
H H5 0.8189 0.9761 0.4541 0.042 Uiso calc U . R 1 . .
H H8 0.9023 0.9525 0.4181 0.042 Uiso calc U . R 1 . .
C C10 0.5239(3) 0.4193(5) 0.2511(3) 0.0302(10) Uani d . . . 1 . .
H H32 0.4971 0.417 0.2002 0.036 Uiso calc U . R 1 . .
C C32 0.8355(3) 0.7697(6) 0.4079(3) 0.0301(11) Uani d . . . 1 . .
H H7 0.8796 0.7062 0.3981 0.036 Uiso calc U . R 1 . .
H H6 0.8134 0.7951 0.3535 0.036 Uiso calc U . R 1 . .
C C9 0.5001(3) 0.3383(5) 0.3171(3) 0.0266(9) Uani d . . . 1 . .
H H33 0.4567 0.2786 0.3119 0.032 Uiso calc U . R 1 . .
O O5 0.6201(4) 0.7675(6) 0.6116(3) 0.0746(18) Uani d . . . 1 . .
N N5 0.6105(2) 0.6759(5) 0.5572(3) 0.0306(8) Uani d . . . 1 . .
O O6 0.5893(2) 0.7113(4) 0.4872(3) 0.0406(9) Uani d . . . 1 . .
N N6 0.7853(3) 0.2751(7) 0.6042(3) 0.0487(13) Uani d . . . 1 . .
C C8 0.5389(2) 0.3432(4) 0.3912(3) 0.0216(8) Uani d . . . 1 . .
C C7 0.5173(2) 0.2544(5) 0.4648(3) 0.0267(8) Uani d . . . 1 . .
H H29 0.4875 0.3149 0.5035 0.032 Uiso calc U . R 1 . .
H H30 0.4848 0.1732 0.4466 0.032 Uiso calc U . R 1 . .
C C30 0.8905(3) 0.8768(7) 0.5379(4) 0.0384(12) Uani d . . . 1 . .
H H3 0.9376 0.8196 0.5346 0.046 Uiso calc U . R 1 . .
H H4 0.9022 0.9695 0.5658 0.046 Uiso calc U . R 1 . .
C C29 0.8324(3) 0.7945(7) 0.5880(4) 0.0387(14) Uani d . . . 1 . .
H H2 0.7875 0.8566 0.5969 0.046 Uiso calc U . R 1 . .
H H9 0.8539 0.7703 0.6428 0.046 Uiso calc U . R 1 . .
C C14 0.8013(3) 0.4572(5) 0.3863(3) 0.0302(9) Uani d . . . 1 . .
H H13 0.8402 0.4431 0.4295 0.036 Uiso calc U . R 1 . .
H H14 0.8263 0.4987 0.3369 0.036 Uiso calc U . R 1 . .
C C13 0.6944(3) 0.6043(5) 0.3482(3) 0.0278(9) Uani d . . . 1 . .
H H36 0.7243 0.6042 0.2964 0.033 Uiso calc U . R 1 . .
H H1 0.6775 0.7048 0.3584 0.033 Uiso calc U . R 1 . .
C C17 0.7545(3) 0.1037(5) 0.2777(3) 0.0304(10) Uani d . . . 1 . .
H H15 0.7689 0.0489 0.2305 0.037 Uiso calc U . R 1 . .
C C15 0.7670(2) 0.3125(5) 0.3640(3) 0.0253(9) Uani d . . . 1 . .
C C16 0.7879(3) 0.2357(6) 0.2939(3) 0.0306(10) Uani d . . . 1 . .
H H16 0.825 0.2737 0.2573 0.037 Uiso calc U . R 1 . .
C C18 0.6997(3) 0.0524(5) 0.3312(3) 0.0285(9) Uani d . . . 1 . .
H H17 0.6752 -0.0372 0.3208 0.034 Uiso calc U . R 1 . .
C C20 0.6218(3) 0.0804(5) 0.4612(3) 0.0280(9) Uani d . . . 1 . .
H H35 0.5831 0.0252 0.4303 0.034 Uiso calc U . R 1 . .
H H34 0.6462 0.013 0.5006 0.034 Uiso calc U . R 1 . .
C C19 0.6812(2) 0.1337(5) 0.4002(3) 0.0233(8) Uani d . . . 1 . .
C C22 0.5000(3) 0.0327(6) 0.5961(3) 0.0344(11) Uani d . . . 1 . .
H H19 0.5115 -0.0483 0.558 0.041 Uiso calc U . R 1 . .
H H20 0.4524 0.0786 0.5776 0.041 Uiso calc U . R 1 . .
C C21 0.5640(2) 0.1432(5) 0.5934(3) 0.0249(8) Uani d . . . 1 . .
H H18 0.6099 0.0927 0.6151 0.03 Uiso calc U . R 1 . .
C C23 0.4903(4) -0.0255(7) 0.6844(4) 0.0504(15) Uani d . . . 1 . .
H H22 0.4463 -0.0917 0.686 0.06 Uiso calc U . R 1 . .
H H21 0.5357 -0.0815 0.7001 0.06 Uiso calc U . R 1 . .
C C25 0.5398(3) 0.2064(7) 0.7410(3) 0.0393(12) Uani d . . . 1 . .
H H24 0.5881 0.1616 0.7579 0.047 Uiso calc U . R 1 . .
H H25 0.5289 0.2871 0.7795 0.047 Uiso calc U . R 1 . .
C C24 0.4783(4) 0.0970(7) 0.7468(4) 0.0533(17) Uani d . . . 1 . .
H H23 0.4291 0.1443 0.736 0.064 Uiso calc U . R 1 . .
H H28 0.477 0.0565 0.8035 0.064 Uiso calc U . R 1 . .
C C28 0.8081(3) 0.6549(6) 0.5442(3) 0.0351(10) Uani d . . . 1 . .
H H10 0.852 0.5892 0.5391 0.042 Uiso calc U . R 1 . .
H H11 0.769 0.6053 0.5776 0.042 Uiso calc U . R 1 . .
C C26 0.5475(3) 0.2657(6) 0.6534(3) 0.0310(10) Uani d . . . 1 . .
H H27 0.5001 0.315 0.6371 0.037 Uiso calc U . R 1 . .
H H26 0.5889 0.3375 0.6515 0.037 Uiso calc U . R 1 . .
C C27 0.7769(2) 0.6879(5) 0.4588(3) 0.0237(8) Uani d . . . 1 . .
H H12 0.7342 0.757 0.4676 0.028 Uiso calc U . R 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
O1 N5 . 1.253(6) ?
O1 Cu1 . 2.008(4) ?
Cu1 O2 . 1.977(4) ?
Cu1 N3 . 2.007(4) ?
Cu1 N1 . 2.028(4) ?
Cu1 N2 . 2.382(4) ?
Cu1 N4 . 2.408(3) ?
N1 C19 . 1.334(6) ?
N1 C15 . 1.342(6) ?
O2 N6 . 1.259(6) ?
N2 C13 . 1.468(6) ?
N2 C14 . 1.476(6) ?
N2 C27 . 1.494(5) ?
O3 N6 . 1.223(8) ?
N3 C12 . 1.331(6) ?
N3 C8 . 1.363(5) ?
O4 N6 . 1.232(7) ?
N4 C20 . 1.476(6) ?
N4 C7 . 1.478(5) ?
N4 C21 . 1.496(5) ?
C12 C11 . 1.388(6) ?
C12 C13 . 1.531(6) ?
C11 C10 . 1.392(7) ?
C11 H31 . 0.95 ?
C31 C32 . 1.519(8) ?
C31 C30 . 1.520(8) ?
C31 H5 . 0.99 ?
C31 H8 . 0.99 ?
C10 C9 . 1.370(7) ?
C10 H32 . 0.95 ?
C32 C27 . 1.524(7) ?
C32 H7 . 0.99 ?
C32 H6 . 0.99 ?
C9 C8 . 1.380(6) ?
C9 H33 . 0.95 ?
O5 N5 . 1.233(6) ?
N5 O6 . 1.235(6) ?
C8 C7 . 1.496(6) ?
C7 H29 . 0.99 ?
C7 H30 . 0.99 ?
C30 C29 . 1.514(8) ?
C30 H3 . 0.99 ?
C30 H4 . 0.99 ?
C29 C28 . 1.534(8) ?
C29 H2 . 0.99 ?
C29 H9 . 0.99 ?
C14 C15 . 1.512(6) ?
C14 H13 . 0.99 ?
C14 H14 . 0.99 ?
C13 H36 . 0.99 ?
C13 H1 . 0.99 ?
C17 C16 . 1.382(7) ?
C17 C18 . 1.383(7) ?
C17 H15 . 0.95 ?
C15 C16 . 1.388(7) ?
C16 H16 . 0.95 ?
C18 C19 . 1.384(6) ?
C18 H17 . 0.95 ?
C20 C19 . 1.523(6) ?
C20 H35 . 0.99 ?
C20 H34 . 0.99 ?
C22 C21 . 1.526(6) ?
C22 C23 . 1.534(7) ?
C22 H19 . 0.99 ?
C22 H20 . 0.99 ?
C21 C26 . 1.519(7) ?
C21 H18 . 1.0 ?
C23 C24 . 1.531(10) ?
C23 H22 . 0.99 ?
C23 H21 . 0.99 ?
C25 C24 . 1.489(9) ?
C25 C26 . 1.523(7) ?
C25 H24 . 0.99 ?
C25 H25 . 0.99 ?
C24 H23 . 0.99 ?
C24 H28 . 0.99 ?
C28 C27 . 1.517(6) ?
C28 H10 . 0.99 ?
C28 H11 . 0.99 ?
C26 H27 . 0.99 ?
C26 H26 . 0.99 ?
C27 H12 . 1.0 ?

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
N5 O1 Cu1 . . 125.2(3) ?
O2 Cu1 N3 . . 171.26(16) ?
O2 Cu1 O1 . . 81.83(15) ?
N3 Cu1 O1 . . 99.03(15) ?
O2 Cu1 N1 . . 98.94(15) ?
N3 Cu1 N1 . . 80.62(15) ?
O1 Cu1 N1 . . 177.23(15) ?
O2 Cu1 N2 . . 109.35(14) ?
N3 Cu1 N2 . . 79.20(14) ?
O1 Cu1 N2 . . 98.12(14) ?
N1 Cu1 N2 . . 79.12(14) ?
O2 Cu1 N4 . . 92.78(14) ?
N3 Cu1 N4 . . 78.55(14) ?
O1 Cu1 N4 . . 103.94(14) ?
N1 Cu1 N4 . . 78.70(14) ?
N2 Cu1 N4 . . 150.73(13) ?
C19 N1 C15 . . 120.2(4) ?
C19 N1 Cu1 . . 119.6(3) ?
C15 N1 Cu1 . . 116.9(3) ?
N6 O2 Cu1 . . 128.5(3) ?
C13 N2 C14 . . 109.9(4) ?
C13 N2 C27 . . 110.6(3) ?
C14 N2 C27 . . 112.7(3) ?
C13 N2 Cu1 . . 105.0(3) ?
C14 N2 Cu1 . . 100.1(3) ?
C27 N2 Cu1 . . 117.8(3) ?
C12 N3 C8 . . 120.0(4) ?
C12 N3 Cu1 . . 119.7(3) ?
C8 N3 Cu1 . . 118.1(3) ?
C20 N4 C7 . . 112.3(4) ?
C20 N4 C21 . . 110.4(3) ?
C7 N4 C21 . . 111.8(3) ?
C20 N4 Cu1 . . 104.1(2) ?
C7 N4 Cu1 . . 99.9(2) ?
C21 N4 Cu1 . . 117.9(3) ?
N3 C12 C11 . . 121.5(4) ?
N3 C12 C13 . . 118.2(4) ?
C11 C12 C13 . . 120.3(4) ?
C12 C11 C10 . . 119.1(4) ?
C12 C11 H31 . . 120.5 ?
C10 C11 H31 . . 120.5 ?
C32 C31 C30 . . 111.9(4) ?
C32 C31 H5 . . 109.2 ?
C30 C31 H5 . . 109.2 ?
C32 C31 H8 . . 109.2 ?
C30 C31 H8 . . 109.2 ?
H5 C31 H8 . . 107.9 ?
C9 C10 C11 . . 118.8(4) ?
C9 C10 H32 . . 120.6 ?
C11 C10 H32 . . 120.6 ?
C31 C32 C27 . . 111.9(4) ?
C31 C32 H7 . . 109.2 ?
C27 C32 H7 . . 109.2 ?
C31 C32 H6 . . 109.2 ?
C27 C32 H6 . . 109.2 ?
H7 C32 H6 . . 107.9 ?
C10 C9 C8 . . 120.3(4) ?
C10 C9 H33 . . 119.8 ?
C8 C9 H33 . . 119.8 ?
O5 N5 O6 . . 120.9(5) ?
O5 N5 O1 . . 117.7(4) ?
O6 N5 O1 . . 121.4(4) ?
O3 N6 O4 . . 118.1(6) ?
O3 N6 O2 . . 117.0(7) ?
O4 N6 O2 . . 122.0(5) ?
N3 C8 C9 . . 120.3(4) ?
N3 C8 C7 . . 116.6(4) ?
C9 C8 C7 . . 123.0(4) ?
N4 C7 C8 . . 112.3(3) ?
N4 C7 H29 . . 109.1 ?
C8 C7 H29 . . 109.1 ?
N4 C7 H30 . . 109.1 ?
C8 C7 H30 . . 109.1 ?
H29 C7 H30 . . 107.9 ?
C29 C30 C31 . . 111.0(4) ?
C29 C30 H3 . . 109.4 ?
C31 C30 H3 . . 109.4 ?
C29 C30 H4 . . 109.4 ?
C31 C30 H4 . . 109.4 ?
H3 C30 H4 . . 108.0 ?
C30 C29 C28 . . 111.5(5) ?
C30 C29 H2 . . 109.3 ?
C28 C29 H2 . . 109.3 ?
C30 C29 H9 . . 109.3 ?
C28 C29 H9 . . 109.3 ?
H2 C29 H9 . . 108.0 ?
N2 C14 C15 . . 111.4(4) ?
N2 C14 H13 . . 109.3 ?
C15 C14 H13 . . 109.3 ?
N2 C14 H14 . . 109.3 ?
C15 C14 H14 . . 109.3 ?
H13 C14 H14 . . 108.0 ?
N2 C13 C12 . . 114.3(4) ?
N2 C13 H36 . . 108.7 ?
C12 C13 H36 . . 108.7 ?
N2 C13 H1 . . 108.7 ?
C12 C13 H1 . . 108.7 ?
H36 C13 H1 . . 107.6 ?
C16 C17 C18 . . 119.0(4) ?
C16 C17 H15 . . 120.5 ?
C18 C17 H15 . . 120.5 ?
N1 C15 C16 . . 120.7(4) ?
N1 C15 C14 . . 116.7(4) ?
C16 C15 C14 . . 122.6(4) ?
C17 C16 C15 . . 119.5(4) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C17 C18 C19 . . 118.9(4) ?
C17 C18 H17 . . 120.5 ?
C19 C18 H17 . . 120.5 ?
N4 C20 C19 . . 114.6(3) ?
N4 C20 H35 . . 108.6 ?
C19 C20 H35 . . 108.6 ?
N4 C20 H34 . . 108.6 ?
C19 C20 H34 . . 108.6 ?
H35 C20 H34 . . 107.6 ?
N1 C19 C18 . . 121.6(4) ?
N1 C19 C20 . . 117.8(4) ?
C18 C19 C20 . . 120.6(4) ?
C21 C22 C23 . . 110.2(5) ?
C21 C22 H19 . . 109.6 ?
C23 C22 H19 . . 109.6 ?
C21 C22 H20 . . 109.6 ?
C23 C22 H20 . . 109.6 ?
H19 C22 H20 . . 108.1 ?
N4 C21 C26 . . 112.8(4) ?
N4 C21 C22 . . 114.7(4) ?
C26 C21 C22 . . 109.8(4) ?
N4 C21 H18 . . 106.3 ?
C26 C21 H18 . . 106.3 ?
C22 C21 H18 . . 106.3 ?
C24 C23 C22 . . 111.6(5) ?
C24 C23 H22 . . 109.3 ?
C22 C23 H22 . . 109.3 ?
C24 C23 H21 . . 109.3 ?
C22 C23 H21 . . 109.3 ?
H22 C23 H21 . . 108.0 ?
C24 C25 C26 . . 111.6(5) ?
C24 C25 H24 . . 109.3 ?
C26 C25 H24 . . 109.3 ?
C24 C25 H25 . . 109.3 ?
C26 C25 H25 . . 109.3 ?
H24 C25 H25 . . 108.0 ?
C25 C24 C23 . . 111.1(5) ?
C25 C24 H23 . . 109.4 ?
C23 C24 H23 . . 109.4 ?
C25 C24 H28 . . 109.4 ?
C23 C24 H28 . . 109.4 ?
H23 C24 H28 . . 108.0 ?
C27 C28 C29 . . 110.6(4) ?
C27 C28 H10 . . 109.5 ?
C29 C28 H10 . . 109.5 ?
C27 C28 H11 . . 109.5 ?
C29 C28 H11 . . 109.5 ?
H10 C28 H11 . . 108.1 ?
C21 C26 C25 . . 110.0(4) ?
C21 C26 H27 . . 109.7 ?
C25 C26 H27 . . 109.7 ?
C21 C26 H26 . . 109.7 ?
C25 C26 H26 . . 109.7 ?
H27 C26 H26 . . 108.2 ?
N2 C27 C28 . . 113.5(4) ?
N2 C27 C32 . . 114.8(4) ?
C28 C27 C32 . . 110.1(4) ?
N2 C27 H12 . . 105.9 ?
C28 C27 H12 . . 105.9 ?
C32 C27 H12 . . 105.9 ?

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
C8 N3 C12 C11 . . . . 1.5(6) ?
Cu1 N3 C12 C11 . . . . 164.3(3) ?
C8 N3 C12 C13 . . . . -179.2(4) ?
Cu1 N3 C12 C13 . . . . -16.4(5) ?
N3 C12 C11 C10 . . . . 0.6(7) ?
C13 C12 C11 C10 . . . . -178.6(4) ?
C12 C11 C10 C9 . . . . -1.7(7) ?
C30 C31 C32 C27 . . . . 54.5(6) ?
C11 C10 C9 C8 . . . . 0.6(7) ?
Cu1 O1 N5 O5 . . . . -144.4(5) ?
Cu1 O1 N5 O6 . . . . 35.0(6) ?
Cu1 O2 N6 O3 . . . . -178.7(7) ?
Cu1 O2 N6 O4 . . . . 21.0(9) ?
C12 N3 C8 C9 . . . . -2.6(6) ?
Cu1 N3 C8 C9 . . . . -165.7(3) ?
C12 N3 C8 C7 . . . . 177.1(4) ?
Cu1 N3 C8 C7 . . . . 14.0(5) ?
C10 C9 C8 N3 . . . . 1.5(7) ?
C10 C9 C8 C7 . . . . -178.1(4) ?
C20 N4 C7 C8 . . . . -71.1(5) ?
C21 N4 C7 C8 . . . . 164.2(4) ?
Cu1 N4 C7 C8 . . . . 38.7(4) ?
N3 C8 C7 N4 . . . . -39.8(5) ?
C9 C8 C7 N4 . . . . 139.9(4) ?
C32 C31 C30 C29 . . . . -53.6(6) ?
C31 C30 C29 C28 . . . . 55.1(7) ?
C13 N2 C14 C15 . . . . -70.6(5) ?
C27 N2 C14 C15 . . . . 165.5(4) ?
Cu1 N2 C14 C15 . . . . 39.5(4) ?
C14 N2 C13 C12 . . . . 90.4(5) ?
C27 N2 C13 C12 . . . . -144.5(4) ?
Cu1 N2 C13 C12 . . . . -16.4(4) ?
N3 C12 C13 N2 . . . . 22.9(6) ?
C11 C12 C13 N2 . . . . -157.8(4) ?
C19 N1 C15 C16 . . . . -3.8(6) ?
Cu1 N1 C15 C16 . . . . -163.3(4) ?
C19 N1 C15 C14 . . . . 177.8(4) ?
Cu1 N1 C15 C14 . . . . 18.3(5) ?
N2 C14 C15 N1 . . . . -43.1(6) ?
N2 C14 C15 C16 . . . . 138.5(5) ?
C18 C17 C16 C15 . . . . 1.2(7) ?
N1 C15 C16 C17 . . . . 1.3(7) ?
C14 C15 C16 C17 . . . . 179.6(5) ?
C16 C17 C18 C19 . . . . -1.3(7) ?
C7 N4 C20 C19 . . . . 87.5(5) ?
C21 N4 C20 C19 . . . . -147.1(4) ?
Cu1 N4 C20 C19 . . . . -19.6(5) ?
C15 N1 C19 C18 . . . . 3.8(6) ?
Cu1 N1 C19 C18 . . . . 162.7(3) ?
C15 N1 C19 C20 . . . . -178.1(4) ?
Cu1 N1 C19 C20 . . . . -19.1(5) ?
C17 C18 C19 N1 . . . . -1.2(7) ?
C17 C18 C19 C20 . . . . -179.3(4) ?
N4 C20 C19 N1 . . . . 27.2(6) ?
N4 C20 C19 C18 . . . . -154.6(4) ?
C20 N4 C21 C26 . . . . 162.3(4) ?
C7 N4 C21 C26 . . . . -72.0(5) ?
Cu1 N4 C21 C26 . . . . 42.9(4) ?
C20 N4 C21 C22 . . . . -71.0(5) ?
C7 N4 C21 C22 . . . . 54.7(5) ?
Cu1 N4 C21 C22 . . . . 169.6(3) ?
C23 C22 C21 N4 . . . . 173.9(4) ?
C23 C22 C21 C26 . . . . -57.8(5) ?
C21 C22 C23 C24 . . . . 55.0(7) ?
C26 C25 C24 C23 . . . . 55.6(7) ?
C22 C23 C24 C25 . . . . -53.8(7) ?
C30 C29 C28 C27 . . . . -57.4(6) ?
N4 C21 C26 C25 . . . . -171.3(4) ?
C22 C21 C26 C25 . . . . 59.5(5) ?
C24 C25 C26 C21 . . . . -58.9(6) ?
C13 N2 C27 C28 . . . . 162.4(4) ?
C14 N2 C27 C28 . . . . -74.1(5) ?
Cu1 N2 C27 C28 . . . . 41.7(5) ?
C13 N2 C27 C32 . . . . -69.8(5) ?
C14 N2 C27 C32 . . . . 53.7(5) ?
Cu1 N2 C27 C32 . . . . 169.5(3) ?
C29 C28 C27 N2 . . . . -172.9(4) ?
C29 C28 C27 C32 . . . . 56.9(6) ?
C31 C32 C27 N2 . . . . 174.6(4) ?
C31 C32 C27 C28 . . . . -56.0(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C27 H12 O6 . 1.00 2.62 3.360(6) 130.9 ?
C26 H26 O2 . 0.99 2.54 3.333(6) 136.5 ?
C26 H26 O1 . 0.99 2.37 3.188(6) 138.9 ?
C28 H11 O2 . 0.99 2.56 3.351(6) 136.4 ?
C28 H11 O1 . 0.99 2.63 3.450(7) 140.5 ?
C22 H20 O4 4_455 0.99 2.65 3.628(7) 170.8 ?
C16 H16 O5 3_644 0.95 2.55 3.378(7) 146.1 ?
C13 H36 O3 3_654 0.99 2.47 3.128(9) 123.3 ?
C14 H13 O4 . 0.99 2.50 3.168(8) 124.6 ?
C11 H31 O3 3_654 0.95 2.40 3.229(9) 145.0 ?

####################################################################### 
# 
# 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_BML106
_database_code_depnum_ccdc_archive 'CCDC 1540900'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Cu(CHDAP)(BPh4)2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H99 B2 Cu N6 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1333.87

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   18.9494(12)
_cell_length_b                   23.0427(13)
_cell_length_c                   17.9917(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7856.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.7835
_cell_measurement_theta_max      27.5220
_cell_measurement_temperature    143.(2)

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'clear light green'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848

_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      143.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            197552
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             7710
_reflns_number_gt                5889
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1670
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_number_reflns         7710
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+7.6126P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_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         2.507
_refine_diff_density_min         -0.449
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
Cu Cu1 1.0 0.18585(2) 0.75 0.01806(14) Uani d T P S 1 . .
N N1 1.00896(11) 0.12414(10) 0.82800(12) 0.0236(5) Uani d . . . 1 . .
N N2 0.99375(11) 0.25050(9) 0.82364(11) 0.0185(4) Uani d . . . 1 . .
N N3 0.87649(11) 0.21280(10) 0.73990(11) 0.0199(5) Uani d . . . 1 . .
O O1 0 0.31569(14) 0.25 0.0449(8) Uani d T P S 1 . .
C C40 1.01189(13) 0.08841(12) 0.87144(15) 0.0228(6) Uani d . . . 1 . .
C C41 1.01387(16) 0.04295(13) 0.92716(17) 0.0332(7) Uani d . . . 1 . .
H H2 1.0161 0.005 0.9026 0.05 Uiso calc U . R 1 . .
H H1 0.9712 0.045 0.9579 0.05 Uiso calc U . R 1 . .
H H3 1.0556 0.0481 0.9587 0.05 Uiso calc U . R 1 . .
C C13 1.05453(13) 0.27079(12) 0.85245(14) 0.0225(5) Uani d . . . 1 . .
C C1 0.87919(13) 0.23707(13) 0.66375(14) 0.0248(6) Uani d . . . 1 . .
H H5 0.838 0.2629 0.6564 0.03 Uiso calc U . R 1 . .
H H4 0.8753 0.2049 0.6276 0.03 Uiso calc U . R 1 . .
C C8 0.86649(14) 0.25882(12) 0.79605(15) 0.0247(6) Uani d . . . 1 . .
H H6 0.8343 0.2441 0.8351 0.03 Uiso calc U . R 1 . .
H H7 0.8431 0.2923 0.772 0.03 Uiso calc U . R 1 . .
C C9 0.93348(13) 0.27981(11) 0.83272(13) 0.0208(5) Uani d . . . 1 . .
C C10 0.93168(15) 0.32986(13) 0.87584(17) 0.0320(7) Uani d . . . 1 . .
H H10 0.8886 0.3501 0.8831 0.038 Uiso calc U . R 1 . .
C C11 0.99307(16) 0.34970(15) 0.9079(2) 0.0410(8) Uani d . . . 1 . .
H H8 0.9926 0.3834 0.9384 0.049 Uiso calc U . R 1 . .
C C12 1.05543(16) 0.32018(13) 0.89531(17) 0.0343(7) Uani d . . . 1 . .
H H9 1.0984 0.3339 0.916 0.041 Uiso calc U . R 1 . .
C C2 0.81946(13) 0.16759(12) 0.74292(14) 0.0210(5) Uani d . . . 1 . .
H H21 0.8305 0.1387 0.7031 0.025 Uiso calc U . R 1 . .
C C3 0.81920(14) 0.13436(13) 0.81589(16) 0.0296(6) Uani d . . . 1 . .
H H20 0.8092 0.1615 0.8572 0.035 Uiso calc U . R 1 . .
H H19 0.8664 0.1172 0.8244 0.035 Uiso calc U . R 1 . .
C C4 0.76371(16) 0.08607(14) 0.81544(18) 0.0365(7) Uani d . . . 1 . .
H H11 0.7771 0.0564 0.7782 0.044 Uiso calc U . R 1 . .
H H18 0.7627 0.0671 0.8648 0.044 Uiso calc U . R 1 . .
C C5 0.69009(15) 0.10941(14) 0.79717(17) 0.0355(7) Uani d . . . 1 . .
H H17 0.6564 0.0767 0.7936 0.043 Uiso calc U . R 1 . .
H H12 0.6741 0.1353 0.8377 0.043 Uiso calc U . R 1 . .
C C6 0.69056(15) 0.14256(13) 0.72474(17) 0.0310(6) Uani d . . . 1 . .
H H13 0.6432 0.1593 0.7158 0.037 Uiso calc U . R 1 . .
H H14 0.7014 0.1156 0.6834 0.037 Uiso calc U . R 1 . .
C C7 0.74522(14) 0.19116(13) 0.72624(17) 0.0284(6) Uani d . . . 1 . .
H H15 0.732 0.2199 0.7647 0.034 Uiso calc U . R 1 . .
H H16 0.7456 0.2112 0.6776 0.034 Uiso calc U . R 1 . .
C C39 0.0035(2) 0.3197(2) 0.1187(3) 0.0643(12) Uani d . . . 1 . .
H H27 -0.0404 0.3422 0.1166 0.096 Uiso calc U . R 1 . .
H H23 0.0078 0.2962 0.0735 0.096 Uiso calc U . R 1 . .
H H22 0.0438 0.3462 0.1223 0.096 Uiso calc U . R 1 . .
C C38 0.0021(2) 0.28118(19) 0.1845(3) 0.0678(12) Uani d . . . 1 . .
H H24 0.0026 0.24 0.1831 0.081 Uiso calc U . R 1 . .
C C28 0.77885(18) 0.20712(14) 1.00985(16) 0.0384(8) Uani d . . . 1 . .
H H28 0.8008 0.1726 1.0273 0.046 Uiso calc U . R 1 . .
C C29 0.81046(17) 0.26015(15) 1.02043(17) 0.0395(8) Uani d . . . 1 . .
H H37 0.8548 0.2623 1.045 0.047 Uiso calc U . R 1 . .
C C30 0.77814(15) 0.31060(13) 0.99552(16) 0.0299(6) Uani d . . . 1 . .
H H38 0.8012 0.3467 1.0034 0.036 Uiso calc U . R 1 . .
C C37 0.71271(14) 0.31029(11) 0.95922(14) 0.0221(5) Uani d . . . 1 . .
C C14 0.59061(13) 0.36248(11) 0.91633(14) 0.0216(5) Uani d . . . 1 . .
C C15 0.54936(15) 0.33409(13) 0.96980(15) 0.0287(6) Uani d . . . 1 . .
H H34 0.5724 0.3162 1.0107 0.034 Uiso calc U . R 1 . .
C C16 0.47652(16) 0.33092(14) 0.96570(18) 0.0351(7) Uani d . . . 1 . .
H H31 0.4507 0.3111 1.0031 0.042 Uiso calc U . R 1 . .
C C17 0.44148(15) 0.35666(14) 0.90710(17) 0.0360(7) Uani d . . . 1 . .
H H29 0.3916 0.3542 0.9035 0.043 Uiso calc U . R 1 . .
C C34 0.78666(19) 0.39431(16) 0.70792(19) 0.0469(9) Uani d . . . 1 . .
H H30 0.8102 0.3991 0.6617 0.056 Uiso calc U . R 1 . .
C C35 0.73248(18) 0.35496(16) 0.71494(16) 0.0407(8) Uani d . . . 1 . .
H H47 0.7186 0.3322 0.6734 0.049 Uiso calc U . R 1 . .
C C36 0.69796(16) 0.34837(13) 0.78253(15) 0.0297(6) Uani d . . . 1 . .
H H46 0.6608 0.3208 0.7861 0.036 Uiso calc U . R 1 . .
C C31 0.71587(13) 0.38082(12) 0.84574(14) 0.0234(6) Uani d . . . 1 . .
C C18 0.47944(16) 0.38588(15) 0.85404(18) 0.0367(7) Uani d . . . 1 . .
H H32 0.4557 0.4042 0.8139 0.044 Uiso calc U . R 1 . .
C C19 0.55265(15) 0.38871(13) 0.85885(16) 0.0288(6) Uani d . . . 1 . .
H H33 0.5778 0.4093 0.8216 0.035 Uiso calc U . R 1 . .
C C27 0.71520(17) 0.20477(13) 0.97376(16) 0.0346(7) Uani d . . . 1 . .
H H36 0.6929 0.1684 0.966 0.041 Uiso calc U . R 1 . .
C C26 0.68321(15) 0.25515(12) 0.94857(15) 0.0281(6) Uani d . . . 1 . .
H H35 0.6395 0.2522 0.923 0.034 Uiso calc U . R 1 . .
C C20 0.68438(13) 0.42580(11) 0.98104(14) 0.0218(5) Uani d . . . 1 . .
C C25 0.66997(14) 0.48176(12) 0.95452(16) 0.0262(6) Uani d . . . 1 . .
H H39 0.6596 0.4864 0.9032 0.031 Uiso calc U . R 1 . .
C C24 0.67003(15) 0.53037(13) 0.99917(18) 0.0322(7) Uani d . . . 1 . .
H H40 0.6598 0.5674 0.9785 0.039 Uiso calc U . R 1 . .
C C23 0.68493(16) 0.52523(14) 1.07402(18) 0.0365(7) Uani d . . . 1 . .
H H41 0.6855 0.5585 1.1051 0.044 Uiso calc U . R 1 . .
C C22 0.69891(17) 0.47133(14) 1.10276(17) 0.0396(8) Uani d . . . 1 . .
H H42 0.7092 0.4673 1.1542 0.048 Uiso calc U . R 1 . .
C C21 0.69809(15) 0.42244(13) 1.05713(16) 0.0300(6) Uani d . . . 1 . .
H H43 0.7072 0.3855 1.0786 0.036 Uiso calc U . R 1 . .
C C32 0.77168(15) 0.41971(13) 0.83625(18) 0.0339(7) Uani d . . . 1 . .
H H44 0.7866 0.4423 0.8775 0.041 Uiso calc U . R 1 . .
C C33 0.80607(19) 0.42648(16) 0.7688(2) 0.0468(9) Uani d . . . 1 . .
H H45 0.8435 0.4537 0.7647 0.056 Uiso calc U . R 1 . .
B B1 0.67660(15) 0.36944(13) 0.92572(16) 0.0210(6) Uani d . . . 1 . .
O O2 0.0643(4) 0.4848(3) 0.9122(5) 0.094(2) Uani d . P . 0.5 . .
C C42 0.1132(5) 0.5020(5) 0.9701(7) 0.077(3) Uani d . P . 0.5 . .
H H42A 0.1594 0.5112 0.9474 0.093 Uiso calc U P R 0.5 . .
H H42B 0.0954 0.5376 0.9945 0.093 Uiso calc U P R 0.5 . .
C C43 0.1205(6) 0.4675(6) 1.0129(7) 0.096(4) Uani d . P . 0.5 . .
H H43A 0.0805 0.4681 1.0475 0.143 Uiso calc U P R 0.5 . .
H H43B 0.1643 0.4747 1.0403 0.143 Uiso calc U P R 0.5 . .
H H43C 0.123 0.4296 0.9885 0.143 Uiso calc U P R 0.5 . .
C C44 0.0528(10) 0.5180(6) 0.8486(10) 0.146(7) Uani d . P . 0.5 . .
H H44A 0.099 0.5242 0.8242 0.175 Uiso calc U P R 0.5 . .
H H44B 0.0355 0.5565 0.8647 0.175 Uiso calc U . R 1 . .
C C45 0.0050(8) 0.4966(10) 0.7938(12) 0.161(8) Uani d . P . 0.5 . .
H H45A -0.0324 0.4759 0.8169 0.193 Uiso calc U P R 0.5 . .


_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
Cu1 N2 . 1.997(2) ?
Cu1 N2 3_756 1.997(2) ?
Cu1 N1 . 2.005(2) ?
Cu1 N1 3_756 2.005(2) ?
Cu1 N3 3_756 2.428(2) ?
Cu1 N3 . 2.428(2) ?
N1 C40 . 1.137(3) ?
N2 C9 . 1.337(3) ?
N2 C13 . 1.347(3) ?
N3 C8 . 1.477(3) ?
N3 C1 . 1.481(3) ?
N3 C2 . 1.502(3) ?
O1 C38 . 1.423(5) ?
O1 C38 3 1.423(5) ?
C40 C41 . 1.450(4) ?
C41 H2 . 0.98 ?
C41 H1 . 0.98 ?
C41 H3 . 0.98 ?
C13 C12 . 1.375(4) ?
C13 C1 3_756 1.505(4) ?
C1 C13 3_756 1.505(4) ?
C1 H5 . 0.99 ?
C1 H4 . 0.99 ?
C8 C9 . 1.510(4) ?
C8 H6 . 0.99 ?
C8 H7 . 0.99 ?
C9 C10 . 1.390(4) ?
C10 C11 . 1.377(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.382(4) ?
C11 H8 . 0.95 ?
C12 H9 . 0.95 ?
C2 C3 . 1.520(4) ?
C2 C7 . 1.538(4) ?
C2 H21 . 1.0 ?
C3 C4 . 1.531(4) ?
C3 H20 . 0.99 ?
C3 H19 . 0.99 ?
C4 C5 . 1.531(4) ?
C4 H11 . 0.99 ?
C4 H18 . 0.99 ?
C5 C6 . 1.511(4) ?
C5 H17 . 0.99 ?
C5 H12 . 0.99 ?
C6 C7 . 1.526(4) ?
C6 H13 . 0.99 ?
C6 H14 . 0.99 ?
C7 H15 . 0.99 ?
C7 H16 . 0.99 ?
C39 C38 . 1.480(6) ?
C39 H27 . 0.98 ?
C39 H23 . 0.98 ?
C39 H22 . 0.98 ?
C38 H24 . 0.95 ?
C28 C27 . 1.371(5) ?
C28 C29 . 1.374(5) ?
C28 H28 . 0.95 ?
C29 C30 . 1.388(4) ?
C29 H37 . 0.95 ?
C30 C37 . 1.401(4) ?
C30 H38 . 0.95 ?
C37 C26 . 1.401(4) ?
C37 B1 . 1.640(4) ?
C14 C19 . 1.397(4) ?
C14 C15 . 1.402(4) ?
C14 B1 . 1.646(4) ?
C15 C16 . 1.384(4) ?
C15 H34 . 0.95 ?
C16 C17 . 1.380(5) ?
C16 H31 . 0.95 ?
C17 C18 . 1.372(5) ?
C17 H29 . 0.95 ?
C34 C33 . 1.374(6) ?
C34 C35 . 1.376(5) ?
C34 H30 . 0.95 ?
C35 C36 . 1.389(4) ?
C35 H47 . 0.95 ?
C36 C31 . 1.403(4) ?
C36 H46 . 0.95 ?
C31 C32 . 1.397(4) ?
C31 B1 . 1.641(4) ?
C18 C19 . 1.392(4) ?
C18 H32 . 0.95 ?
C19 H33 . 0.95 ?
C27 C26 . 1.386(4) ?
C27 H36 . 0.95 ?
C26 H35 . 0.95 ?
C20 C21 . 1.395(4) ?
C20 C25 . 1.402(4) ?
C20 B1 . 1.643(4) ?
C25 C24 . 1.378(4) ?
C25 H39 . 0.95 ?
C24 C23 . 1.381(4) ?
C24 H40 . 0.95 ?
C23 C22 . 1.371(5) ?
C23 H41 . 0.95 ?
C22 C21 . 1.394(4) ?
C22 H42 . 0.95 ?
C21 H43 . 0.95 ?
C32 C33 . 1.385(4) ?
C32 H44 . 0.95 ?
C33 H45 . 0.95 ?
O2 C44 . 1.394(17) ?
O2 C42 . 1.449(13) ?
C42 C43 . 1.114(15) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.43(2) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C45 3_556 1.59(4) ?
C45 H45A . 0.95 ?

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 Cu1 N2 . 3_756 83.52(12) ?
N2 Cu1 N1 . . 94.00(9) ?
N2 Cu1 N1 3_756 . 171.23(9) ?
N2 Cu1 N1 . 3_756 171.23(8) ?
N2 Cu1 N1 3_756 3_756 94.00(9) ?
N1 Cu1 N1 . 3_756 89.66(13) ?
N2 Cu1 N3 . 3_756 79.44(8) ?
N2 Cu1 N3 3_756 3_756 78.57(8) ?
N1 Cu1 N3 . 3_756 92.72(8) ?
N1 Cu1 N3 3_756 3_756 108.38(8) ?
N2 Cu1 N3 . . 78.56(8) ?
N2 Cu1 N3 3_756 . 79.44(8) ?
N1 Cu1 N3 . . 108.38(8) ?
N1 Cu1 N3 3_756 . 92.72(8) ?
N3 Cu1 N3 3_756 . 150.36(11) ?
C40 N1 Cu1 . . 177.7(2) ?
C9 N2 C13 . . 120.5(2) ?
C9 N2 Cu1 . . 120.57(17) ?
C13 N2 Cu1 . . 117.62(17) ?
C8 N3 C1 . . 111.5(2) ?
C8 N3 C2 . . 112.4(2) ?
C1 N3 C2 . . 108.69(19) ?
C8 N3 Cu1 . . 104.84(14) ?
C1 N3 Cu1 . . 97.62(14) ?
C2 N3 Cu1 . . 120.88(15) ?
C38 O1 C38 . 3 112.0(4) ?
N1 C40 C41 . . 178.7(3) ?
C40 C41 H2 . . 109.5 ?
C40 C41 H1 . . 109.5 ?
H2 C41 H1 . . 109.5 ?
C40 C41 H3 . . 109.5 ?
H2 C41 H3 . . 109.5 ?
H1 C41 H3 . . 109.5 ?
N2 C13 C12 . . 120.9(2) ?
N2 C13 C1 . 3_756 117.4(2) ?
C12 C13 C1 . 3_756 121.7(2) ?
N3 C1 C13 . 3_756 113.8(2) ?
N3 C1 H5 . . 108.8 ?
C13 C1 H5 3_756 . 108.8 ?
N3 C1 H4 . . 108.8 ?
C13 C1 H4 3_756 . 108.8 ?
H5 C1 H4 . . 107.7 ?
N3 C8 C9 . . 114.9(2) ?
N3 C8 H6 . . 108.5 ?
C9 C8 H6 . . 108.5 ?
N3 C8 H7 . . 108.5 ?
C9 C8 H7 . . 108.5 ?
H6 C8 H7 . . 107.5 ?
N2 C9 C10 . . 120.5(2) ?
N2 C9 C8 . . 120.2(2) ?
C10 C9 C8 . . 119.3(2) ?
C11 C10 C9 . . 119.2(3) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C10 C11 C12 . . 119.4(3) ?
C10 C11 H8 . . 120.3 ?
C12 C11 H8 . . 120.3 ?
C13 C12 C11 . . 119.3(3) ?
C13 C12 H9 . . 120.4 ?
C11 C12 H9 . . 120.4 ?
N3 C2 C3 . . 112.5(2) ?
N3 C2 C7 . . 114.0(2) ?
C3 C2 C7 . . 110.1(2) ?
N3 C2 H21 . . 106.6 ?
C3 C2 H21 . . 106.6 ?
C7 C2 H21 . . 106.6 ?
C2 C3 C4 . . 111.3(2) ?
C2 C3 H20 . . 109.4 ?
C4 C3 H20 . . 109.4 ?
C2 C3 H19 . . 109.4 ?
C4 C3 H19 . . 109.4 ?
H20 C3 H19 . . 108.0 ?
C5 C4 C3 . . 111.8(3) ?
C5 C4 H11 . . 109.3 ?
C3 C4 H11 . . 109.3 ?
C5 C4 H18 . . 109.3 ?
C3 C4 H18 . . 109.3 ?
H11 C4 H18 . . 107.9 ?
C6 C5 C4 . . 110.9(2) ?
C6 C5 H17 . . 109.4 ?
C4 C5 H17 . . 109.4 ?
C6 C5 H12 . . 109.4 ?
C4 C5 H12 . . 109.4 ?
H17 C5 H12 . . 108.0 ?
C5 C6 C7 . . 111.1(2) ?
C5 C6 H13 . . 109.4 ?
C7 C6 H13 . . 109.4 ?
C5 C6 H14 . . 109.4 ?
C7 C6 H14 . . 109.4 ?
H13 C6 H14 . . 108.0 ?
C6 C7 C2 . . 111.4(2) ?
C6 C7 H15 . . 109.3 ?
C2 C7 H15 . . 109.3 ?
C6 C7 H16 . . 109.3 ?
C2 C7 H16 . . 109.3 ?
H15 C7 H16 . . 108.0 ?
C38 C39 H27 . . 109.5 ?
C38 C39 H23 . . 109.5 ?
H27 C39 H23 . . 109.5 ?
C38 C39 H22 . . 109.5 ?
H27 C39 H22 . . 109.5 ?
H23 C39 H22 . . 109.5 ?
O1 C38 C39 . . 109.2(3) ?
O1 C38 H24 . . 125.4 ?
C39 C38 H24 . . 125.4 ?
C27 C28 C29 . . 119.0(3) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
C28 C29 C30 . . 120.5(3) ?
C28 C29 H37 . . 119.7 ?
C30 C29 H37 . . 119.7 ?
C29 C30 C37 . . 122.4(3) ?
C29 C30 H38 . . 118.8 ?
C37 C30 H38 . . 118.8 ?
C26 C37 C30 . . 114.9(2) ?
C26 C37 B1 . . 122.5(2) ?
C30 C37 B1 . . 122.4(2) ?
C19 C14 C15 . . 115.0(2) ?
C19 C14 B1 . . 122.9(2) ?
C15 C14 B1 . . 121.8(2) ?
C16 C15 C14 . . 123.0(3) ?
C16 C15 H34 . . 118.5 ?
C14 C15 H34 . . 118.5 ?
C17 C16 C15 . . 119.8(3) ?
C17 C16 H31 . . 120.1 ?
C15 C16 H31 . . 120.1 ?
C18 C17 C16 . . 119.4(3) ?
C18 C17 H29 . . 120.3 ?
C16 C17 H29 . . 120.3 ?
C33 C34 C35 . . 118.8(3) ?
C33 C34 H30 . . 120.6 ?
C35 C34 H30 . . 120.6 ?
C34 C35 C36 . . 120.3(3) ?
C34 C35 H47 . . 119.9 ?
C36 C35 H47 . . 119.9 ?
C35 C36 C31 . . 122.5(3) ?
C35 C36 H46 . . 118.7 ?
C31 C36 H46 . . 118.7 ?
C32 C31 C36 . . 115.2(3) ?
C32 C31 B1 . . 123.6(2) ?
C36 C31 B1 . . 121.1(2) ?
C17 C18 C19 . . 120.2(3) ?
C17 C18 H32 . . 119.9 ?
C19 C18 H32 . . 119.9 ?
C18 C19 C14 . . 122.6(3) ?
C18 C19 H33 . . 118.7 ?
C14 C19 H33 . . 118.7 ?
C28 C27 C26 . . 120.4(3) ?
C28 C27 H36 . . 119.8 ?
C26 C27 H36 . . 119.8 ?
C27 C26 C37 . . 122.7(3) ?
C27 C26 H35 . . 118.6 ?
C37 C26 H35 . . 118.6 ?
C21 C20 C25 . . 114.9(2) ?
C21 C20 B1 . . 124.6(2) ?
C25 C20 B1 . . 120.2(2) ?
C24 C25 C20 . . 123.3(3) ?
C24 C25 H39 . . 118.4 ?
C20 C25 H39 . . 118.4 ?
C25 C24 C23 . . 119.9(3) ?
C25 C24 H40 . . 120.0 ?
C23 C24 H40 . . 120.0 ?
C22 C23 C24 . . 119.0(3) ?
C22 C23 H41 . . 120.5 ?
C24 C23 H41 . . 120.5 ?
C23 C22 C21 . . 120.5(3) ?
C23 C22 H42 . . 119.7 ?
C21 C22 H42 . . 119.7 ?
C22 C21 C20 . . 122.3(3) ?
C22 C21 H43 . . 118.8 ?
C20 C21 H43 . . 118.8 ?
C33 C32 C31 . . 122.4(3) ?
C33 C32 H44 . . 118.8 ?
C31 C32 H44 . . 118.8 ?
C34 C33 C32 . . 120.8(3) ?
C34 C33 H45 . . 119.6 ?
C32 C33 H45 . . 119.6 ?
C37 B1 C31 . . 105.4(2) ?
C37 B1 C20 . . 113.4(2) ?
C31 B1 C20 . . 111.4(2) ?
C37 B1 C14 . . 111.7(2) ?
C31 B1 C14 . . 112.0(2) ?
C20 B1 C14 . . 103.2(2) ?
C44 O2 C42 . . 122.7(11) ?
C43 C42 O2 . . 112.4(11) ?
C43 C42 H42A . . 109.1 ?
O2 C42 H42A . . 109.1 ?
C43 C42 H42B . . 109.1 ?
O2 C42 H42B . . 109.1 ?
H42A C42 H42B . . 107.9 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
O2 C44 C45 . . 118.5(14) ?
O2 C44 H44A . . 107.7 ?
C45 C44 H44A . . 107.7 ?
O2 C44 H44B . . 107.7 ?
C45 C44 H44B . . 107.7 ?
H44A C44 H44B . . 107.1 ?
C44 C45 C45 . 3_556 139.7(17) ?
C44 C45 H45A . . 110.2 ?
C45 C45 H45A 3_556 . 110.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N2 C13 C12 . . . . 3.7(4) ?
Cu1 N2 C13 C12 . . . . 170.9(2) ?
C9 N2 C13 C1 . . . 3_756 -176.7(2) ?
Cu1 N2 C13 C1 . . . 3_756 -9.5(3) ?
C8 N3 C1 C13 . . . 3_756 70.9(3) ?
C2 N3 C1 C13 . . . 3_756 -164.7(2) ?
Cu1 N3 C1 C13 . . . 3_756 -38.4(2) ?
C1 N3 C8 C9 . . . . -96.8(3) ?
C2 N3 C8 C9 . . . . 140.9(2) ?
Cu1 N3 C8 C9 . . . . 7.8(3) ?
C13 N2 C9 C10 . . . . -3.9(4) ?
Cu1 N2 C9 C10 . . . . -170.7(2) ?
C13 N2 C9 C8 . . . . 176.0(2) ?
Cu1 N2 C9 C8 . . . . 9.2(3) ?
N3 C8 C9 N2 . . . . -11.7(3) ?
N3 C8 C9 C10 . . . . 168.2(2) ?
N2 C9 C10 C11 . . . . 1.4(4) ?
C8 C9 C10 C11 . . . . -178.6(3) ?
C9 C10 C11 C12 . . . . 1.4(5) ?
N2 C13 C12 C11 . . . . -1.0(5) ?
C1 C13 C12 C11 3_756 . . . 179.5(3) ?
C10 C11 C12 C13 . . . . -1.6(5) ?
C8 N3 C2 C3 . . . . -63.9(3) ?
C1 N3 C2 C3 . . . . 172.2(2) ?
Cu1 N3 C2 C3 . . . . 60.8(3) ?
C8 N3 C2 C7 . . . . 62.3(3) ?
C1 N3 C2 C7 . . . . -61.5(3) ?
Cu1 N3 C2 C7 . . . . -172.97(17) ?
N3 C2 C3 C4 . . . . -176.4(2) ?
C7 C2 C3 C4 . . . . 55.3(3) ?
C2 C3 C4 C5 . . . . -55.1(3) ?
C3 C4 C5 C6 . . . . 54.8(4) ?
C4 C5 C6 C7 . . . . -55.5(3) ?
C5 C6 C7 C2 . . . . 57.0(3) ?
N3 C2 C7 C6 . . . . 176.0(2) ?
C3 C2 C7 C6 . . . . -56.5(3) ?
C38 O1 C38 C39 3 . . . 179.4(4) ?
C27 C28 C29 C30 . . . . 0.5(5) ?
C28 C29 C30 C37 . . . . 0.3(5) ?
C29 C30 C37 C26 . . . . -1.3(4) ?
C29 C30 C37 B1 . . . . -176.5(3) ?
C19 C14 C15 C16 . . . . 1.3(4) ?
B1 C14 C15 C16 . . . . 175.7(3) ?
C14 C15 C16 C17 . . . . -0.3(5) ?
C15 C16 C17 C18 . . . . -0.9(5) ?
C33 C34 C35 C36 . . . . 0.4(5) ?
C34 C35 C36 C31 . . . . 0.2(4) ?
C35 C36 C31 C32 . . . . -0.9(4) ?
C35 C36 C31 B1 . . . . -176.8(2) ?
C16 C17 C18 C19 . . . . 0.9(5) ?
C17 C18 C19 C14 . . . . 0.2(5) ?
C15 C14 C19 C18 . . . . -1.3(4) ?
B1 C14 C19 C18 . . . . -175.6(3) ?
C29 C28 C27 C26 . . . . -0.2(5) ?
C28 C27 C26 C37 . . . . -1.0(5) ?
C30 C37 C26 C27 . . . . 1.7(4) ?
B1 C37 C26 C27 . . . . 176.9(3) ?
C21 C20 C25 C24 . . . . 0.8(4) ?
B1 C20 C25 C24 . . . . 174.8(2) ?
C20 C25 C24 C23 . . . . 0.1(4) ?
C25 C24 C23 C22 . . . . -0.5(5) ?
C24 C23 C22 C21 . . . . 0.0(5) ?
C23 C22 C21 C20 . . . . 1.0(5) ?
C25 C20 C21 C22 . . . . -1.4(4) ?
B1 C20 C21 C22 . . . . -175.0(3) ?
C36 C31 C32 C33 . . . . 1.1(4) ?
B1 C31 C32 C33 . . . . 176.9(3) ?
C35 C34 C33 C32 . . . . -0.2(5) ?
C31 C32 C33 C34 . . . . -0.6(5) ?
C26 C37 B1 C31 . . . . -94.4(3) ?
C30 C37 B1 C31 . . . . 80.4(3) ?
C26 C37 B1 C20 . . . . 143.5(2) ?
C30 C37 B1 C20 . . . . -41.7(3) ?
C26 C37 B1 C14 . . . . 27.4(3) ?
C30 C37 B1 C14 . . . . -157.8(2) ?
C32 C31 B1 C37 . . . . -98.2(3) ?
C36 C31 B1 C37 . . . . 77.3(3) ?
C32 C31 B1 C20 . . . . 25.1(3) ?
C36 C31 B1 C20 . . . . -159.3(2) ?
C32 C31 B1 C14 . . . . 140.1(3) ?
C36 C31 B1 C14 . . . . -44.4(3) ?
C21 C20 B1 C37 . . . . -20.2(4) ?
C25 C20 B1 C37 . . . . 166.5(2) ?
C21 C20 B1 C31 . . . . -138.9(3) ?
C25 C20 B1 C31 . . . . 47.8(3) ?
C21 C20 B1 C14 . . . . 100.8(3) ?
C25 C20 B1 C14 . . . . -72.5(3) ?
C19 C14 B1 C37 . . . . -145.9(2) ?
C15 C14 B1 C37 . . . . 40.3(3) ?
C19 C14 B1 C31 . . . . -27.9(3) ?
C15 C14 B1 C31 . . . . 158.3(2) ?
C19 C14 B1 C20 . . . . 92.0(3) ?
C15 C14 B1 C20 . . . . -81.9(3) ?
C44 O2 C42 C43 . . . . -172.8(12) ?
C42 O2 C44 C45 . . . . 178.3(13) ?
O2 C44 C45 C45 . . . 3_556 -145.7(13) ?

