# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_bam149_0m_sqd
_database_code_depnum_ccdc_archive 'CCDC 1019622'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 N4 O5 U'
_chemical_formula_sum            'C42 H50 N4 O5 U'
_chemical_formula_weight         928.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.0525(18)
_cell_length_b                   13.4858(13)
_cell_length_c                   20.817(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.379(3)
_cell_angle_gamma                90
_cell_volume                     5026.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS (version 2008/1): Program for Absorption Correction for Data
 from Area Detector Frames (2008) by George M. Sheldrick
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       Prism
_exptl_crystal_colour            Red-Orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.694
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26745
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.549
_diffrn_reflns_theta_max         24.549
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6345
_reflns_number_total             8268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.052 0.095 0.552 1456 268 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 5 tetrahydrofuran molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions
 by SQUEEZE/PLATON.
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.552
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+28.5300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5D,H5E)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C17(H17), C26(H26), C31(H31), C15(H15), C37(H37), C23(H23),
 C28(H28), C21(H21), C22(H22), C13(H13)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C11(H11A,H11B,
 H11C), C40(H40A,H40B,H40C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C), C12(H12A,
 H12B,H12C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.14617(2) 0.15870(2) 0.17131(2) 0.03012(12) Uani 1 1 d . . . . .
O1 O 0.2709(3) 0.1708(4) 0.1704(3) 0.0418(15) Uani 1 1 d . . . . .
O2 O 0.0386(3) 0.0958(4) 0.1961(3) 0.0391(15) Uani 1 1 d . . . . .
N3 N 0.1129(4) 0.6500(5) 0.0767(3) 0.0353(17) Uani 1 1 d . . . . .
N4 N -0.0401(4) 0.5991(5) 0.0717(3) 0.0324(16) Uani 1 1 d . . . . .
N1 N 0.1780(4) 0.3050(5) 0.1030(3) 0.0313(16) Uani 1 1 d . . . . .
C24 C -0.0185(5) 0.6937(6) 0.0653(4) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.4392(5) 0.1677(7) 0.0948(5) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.4850 0.1353 0.0984 0.052 Uiso 1 1 calc R . . . .
C20 C 0.0776(6) 0.8212(6) 0.0668(4) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.1275 0.8403 0.0720 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1446(5) 0.4781(6) 0.0872(4) 0.0331(19) Uani 1 1 d . . . . .
H17 H 0.1947 0.4939 0.0867 0.040 Uiso 1 1 calc R . . . .
C26 C -0.0049(4) 0.4298(6) 0.0912(4) 0.033(2) Uani 1 1 d . . . . .
H26 H -0.0545 0.4133 0.0933 0.040 Uiso 1 1 calc R . . . .
C19 C 0.0588(5) 0.7194(6) 0.0702(4) 0.0319(19) Uani 1 1 d . . . . .
C14 C 0.3039(4) 0.2603(6) 0.0815(4) 0.034(2) Uani 1 1 d . . . . .
C30 C -0.0639(4) 0.1331(6) 0.1172(4) 0.0311(19) Uani 1 1 d . . . . .
C18 C 0.0912(5) 0.5551(6) 0.0800(4) 0.0299(19) Uani 1 1 d . . . . .
C27 C 0.0496(4) 0.3579(5) 0.0990(4) 0.0315(19) Uani 1 1 d . . . . .
C31 C -0.1378(5) 0.1137(6) 0.0886(4) 0.035(2) Uani 1 1 d . . . . .
H31 H -0.1591 0.1536 0.0548 0.042 Uiso 1 1 calc R . . . .
C16 C 0.1257(5) 0.3829(6) 0.0948(4) 0.0311(19) Uani 1 1 d . . . . .
C38 C -0.0722(5) -0.0017(6) 0.1941(4) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.0154(4) 0.5301(6) 0.0798(4) 0.0311(19) Uani 1 1 d . . . . .
C1 C 0.3204(5) 0.1888(6) 0.1302(4) 0.0317(19) Uani 1 1 d . . . . .
C8 C 0.4255(5) 0.2391(7) 0.0459(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.2359(5) 0.3151(6) 0.0738(4) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.2331 0.3655 0.0431 0.044 Uiso 1 1 calc R . . . .
C37 C -0.1445(5) -0.0163(7) 0.1633(4) 0.039(2) Uani 1 1 d . . . . .
H37 H -0.1727 -0.0659 0.1796 0.046 Uiso 1 1 calc R . . . .
C23 C -0.0731(5) 0.7687(7) 0.0548(5) 0.044(2) Uani 1 1 d . . . . .
H23 H -0.1235 0.7526 0.0513 0.053 Uiso 1 1 calc R . . . .
C2 C 0.3916(5) 0.1412(6) 0.1375(4) 0.036(2) Uani 1 1 d . . . . .
C32 C -0.1785(5) 0.0381(6) 0.1095(4) 0.038(2) Uani 1 1 d . . . . .
C39 C -0.0401(5) -0.0646(7) 0.2517(5) 0.048(2) Uani 1 1 d . . . . .
C28 C -0.0321(5) 0.2232(6) 0.0967(4) 0.0307(19) Uani 1 1 d . . . . .
H28 H -0.0624 0.2617 0.0669 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0238(6) 0.8902(7) 0.0560(5) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.0371 0.9565 0.0527 0.052 Uiso 1 1 calc R . . . .
C3 C 0.4113(5) 0.0590(7) 0.1879(5) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.4834(6) 0.2612(8) 0.0000(5) 0.056(3) Uani 1 1 d . . . . .
C22 C -0.0518(6) 0.8643(6) 0.0496(5) 0.048(3) Uani 1 1 d . . . . .
H22 H -0.0880 0.9134 0.0418 0.057 Uiso 1 1 calc R . . . .
C13 C 0.3573(5) 0.2838(7) 0.0408(4) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.3458 0.3318 0.0090 0.049 Uiso 1 1 calc R . . . .
C33 C -0.2582(5) 0.0137(8) 0.0786(5) 0.054(3) Uani 1 1 d . . . . .
C35 C -0.3126(7) 0.0404(14) 0.1246(7) 0.111(6) Uani 1 1 d . . . . .
H35A H -0.2964 0.0121 0.1663 0.167 Uiso 1 1 calc GR . . . .
H35B H -0.3611 0.0151 0.1084 0.167 Uiso 1 1 calc GR . . . .
H35C H -0.3150 0.1113 0.1284 0.167 Uiso 1 1 calc GR . . . .
C41 C 0.0295(7) -0.1196(8) 0.2361(6) 0.070(3) Uani 1 1 d . . . . .
H41A H 0.0158 -0.1658 0.2015 0.105 Uiso 1 1 calc GR . . . .
H41B H 0.0517 -0.1548 0.2738 0.105 Uiso 1 1 calc GR . . . .
H41C H 0.0648 -0.0728 0.2232 0.105 Uiso 1 1 calc GR . . . .
C42 C -0.0943(8) -0.1429(9) 0.2696(7) 0.085(4) Uani 1 1 d . . . . .
H42A H -0.1379 -0.1112 0.2819 0.127 Uiso 1 1 calc GR . . . .
H42B H -0.0708 -0.1816 0.3052 0.127 Uiso 1 1 calc GR . . . .
H42C H -0.1084 -0.1853 0.2330 0.127 Uiso 1 1 calc GR . . . .
C11 C 0.5010(9) 0.1667(11) -0.0344(8) 0.106(5) Uani 1 1 d . . . . .
H11A H 0.5207 0.1181 -0.0031 0.159 Uiso 1 1 calc GR . . . .
H11B H 0.5372 0.1805 -0.0632 0.159 Uiso 1 1 calc GR . . . .
H11C H 0.4562 0.1416 -0.0588 0.159 Uiso 1 1 calc GR . . . .
C40 C -0.0190(8) 0.0015(10) 0.3107(5) 0.084(4) Uani 1 1 d . . . . .
H40A H 0.0130 0.0540 0.2996 0.125 Uiso 1 1 calc GR . . . .
H40B H 0.0067 -0.0372 0.3453 0.125 Uiso 1 1 calc GR . . . .
H40C H -0.0634 0.0293 0.3242 0.125 Uiso 1 1 calc GR . . . .
C10 C 0.5558(7) 0.2954(13) 0.0408(7) 0.101(5) Uani 1 1 d . . . . .
H10A H 0.5479 0.3588 0.0597 0.152 Uiso 1 1 calc GR . . . .
H10B H 0.5948 0.3007 0.0137 0.152 Uiso 1 1 calc GR . . . .
H10C H 0.5700 0.2480 0.0746 0.152 Uiso 1 1 calc GR . . . .
C34 C -0.2792(8) 0.0679(14) 0.0160(7) 0.119(6) Uani 1 1 d . . . . .
H34A H -0.2810 0.1378 0.0243 0.178 Uiso 1 1 calc GR . . . .
H34B H -0.3273 0.0456 -0.0037 0.178 Uiso 1 1 calc GR . . . .
H34C H -0.2426 0.0549 -0.0126 0.178 Uiso 1 1 calc GR . . . .
C12 C 0.4582(10) 0.3383(15) -0.0482(10) 0.174(12) Uani 1 1 d . . . . .
H12A H 0.4119 0.3183 -0.0725 0.261 Uiso 1 1 calc GR . . . .
H12B H 0.4952 0.3470 -0.0770 0.261 Uiso 1 1 calc GR . . . .
H12C H 0.4513 0.3996 -0.0264 0.261 Uiso 1 1 calc GR . . . .
C5 C 0.3599(7) -0.0307(7) 0.1699(5) 0.065(3) Uani 1 1 d . . . . .
H5A H 0.3087 -0.0103 0.1676 0.098 Uiso 1 1 calc GR . . . .
H5B H 0.3700 -0.0813 0.2023 0.098 Uiso 1 1 calc GR . . . .
H5C H 0.3691 -0.0563 0.1286 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.4017(7) 0.0937(9) 0.2565(5) 0.064(3) Uani 1 1 d . . . . .
H4A H 0.4403 0.1405 0.2712 0.096 Uiso 1 1 calc GR . . . .
H4B H 0.4051 0.0377 0.2852 0.096 Uiso 1 1 calc GR . . . .
H4C H 0.3537 0.1246 0.2561 0.096 Uiso 1 1 calc GR . . . .
C6 C 0.4919(6) 0.0229(9) 0.1898(6) 0.079(4) Uani 1 1 d . . . . .
H6A H 0.4987 -0.0052 0.1486 0.118 Uiso 1 1 calc GR . . . .
H6B H 0.5021 -0.0265 0.2229 0.118 Uiso 1 1 calc GR . . . .
H6C H 0.5255 0.0777 0.1990 0.118 Uiso 1 1 calc GR . . . .
O6 O 0.1414(4) 0.0777(4) 0.1044(3) 0.0418(15) Uani 1 1 d . . . . .
O3 O 0.1502(3) 0.2445(4) 0.2369(3) 0.0443(16) Uani 1 1 d . . . . .
C36 C -0.2638(7) -0.0958(10) 0.0629(10) 0.134(8) Uani 1 1 d . . . . .
H36A H -0.2390 -0.1091 0.0257 0.201 Uiso 1 1 calc GR . . . .
H36B H -0.3154 -0.1143 0.0538 0.201 Uiso 1 1 calc GR . . . .
H36C H -0.2405 -0.1333 0.0991 0.201 Uiso 1 1 calc GR . . . .
N2 N 0.0354(4) 0.2573(5) 0.1153(3) 0.0283(15) Uani 1 1 d . . . . .
C43 C -0.0303(5) 0.0764(6) 0.1694(4) 0.0330(19) Uani 1 1 d . . . . .
O5 O 0.1928(4) 0.0373(5) 0.2539(4) 0.064(2) Uani 1 1 d . . . . .
H5D H 0.2001 0.0487 0.2955 0.096 Uiso 1 1 d GR . . . .
H5E H 0.2047 -0.0240 0.2465 0.096 Uiso 1 1 d GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.260(6) . ?
U1 O2 2.239(6) . ?
U1 N1 2.540(7) . ?
U1 O6 1.763(6) . ?
U1 O3 1.785(6) . ?
U1 N2 2.555(6) . ?
U1 O5 2.444(6) . ?
O1 C1 1.324(10) . ?
O2 C43 1.323(10) . ?
N3 C19 1.346(10) . ?
N3 C18 1.343(10) . ?
N4 C24 1.345(11) . ?
N4 C25 1.363(10) . ?
N1 C16 1.408(10) . ?
N1 C15 1.282(11) . ?
C24 C19 1.430(12) . ?
C24 C23 1.410(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(12) . ?
C7 C2 1.361(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.419(11) . ?
C20 C21 1.343(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(11) . ?
C17 C16 1.342(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(11) . ?
C26 C25 1.429(11) . ?
C14 C1 1.403(11) . ?
C14 C15 1.425(11) . ?
C14 C13 1.400(11) . ?
C30 C31 1.413(11) . ?
C30 C28 1.433(11) . ?
C30 C43 1.401(11) . ?
C18 C25 1.409(11) . ?
C27 C16 1.428(11) . ?
C27 N2 1.430(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.361(12) . ?
C38 C37 1.392(12) . ?
C38 C39 1.521(12) . ?
C38 C43 1.431(11) . ?
C1 C2 1.427(12) . ?
C8 C9 1.532(13) . ?
C8 C13 1.363(12) . ?
C15 H15 0.9300 . ?
C37 H37 0.9300 . ?
C37 C32 1.411(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.353(13) . ?
C2 C3 1.536(12) . ?
C32 C33 1.534(12) . ?
C39 C41 1.529(15) . ?
C39 C42 1.518(13) . ?
C39 C40 1.526(15) . ?
C28 H28 0.9300 . ?
C28 N2 1.312(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(13) . ?
C3 C5 1.541(14) . ?
C3 C4 1.533(13) . ?
C3 C6 1.531(13) . ?
C9 C11 1.516(16) . ?
C9 C10 1.535(17) . ?
C9 C12 1.475(16) . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C33 C35 1.500(16) . ?
C33 C34 1.500(16) . ?
C33 C36 1.513(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O5 H5D 0.8719 . ?
O5 H5E 0.8723 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 N1 69.0(2) . . ?
O1 U1 N2 132.9(2) . . ?
O1 U1 O5 78.5(2) . . ?
O2 U1 O1 157.5(2) . . ?
O2 U1 N1 133.5(2) . . ?
O2 U1 N2 69.6(2) . . ?
O2 U1 O5 79.3(2) . . ?
N1 U1 N2 63.9(2) . . ?
O6 U1 O1 89.2(3) . . ?
O6 U1 O2 89.5(3) . . ?
O6 U1 N1 91.7(2) . . ?
O6 U1 O3 177.8(3) . . ?
O6 U1 N2 90.4(2) . . ?
O6 U1 O5 96.8(3) . . ?
O3 U1 O1 90.9(3) . . ?
O3 U1 O2 91.2(3) . . ?
O3 U1 N1 86.3(3) . . ?
O3 U1 N2 88.0(3) . . ?
O3 U1 O5 85.3(3) . . ?
O5 U1 N1 146.3(2) . . ?
O5 U1 N2 148.0(2) . . ?
C1 O1 U1 140.6(6) . . ?
C43 O2 U1 140.8(5) . . ?
C18 N3 C19 117.1(7) . . ?
C24 N4 C25 116.2(7) . . ?
C16 N1 U1 116.8(5) . . ?
C15 N1 U1 127.2(5) . . ?
C15 N1 C16 115.9(7) . . ?
N4 C24 C19 121.1(7) . . ?
N4 C24 C23 119.4(8) . . ?
C23 C24 C19 119.5(8) . . ?
C8 C7 H7 117.0 . . ?
C2 C7 H7 117.0 . . ?
C2 C7 C8 126.1(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(9) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
N3 C19 C24 121.8(7) . . ?
N3 C19 C20 120.2(8) . . ?
C20 C19 C24 117.9(8) . . ?
C1 C14 C15 122.5(8) . . ?
C13 C14 C1 119.7(8) . . ?
C13 C14 C15 117.7(8) . . ?
C31 C30 C28 115.1(7) . . ?
C43 C30 C31 121.1(8) . . ?
C43 C30 C28 123.0(7) . . ?
N3 C18 C17 120.5(8) . . ?
N3 C18 C25 121.1(7) . . ?
C25 C18 C17 118.3(7) . . ?
C26 C27 C16 120.3(7) . . ?
C26 C27 N2 123.3(7) . . ?
C16 C27 N2 116.3(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(8) . . ?
C32 C31 H31 119.2 . . ?
N1 C16 C27 116.8(7) . . ?
C17 C16 N1 123.5(8) . . ?
C17 C16 C27 119.6(7) . . ?
C37 C38 C39 121.6(8) . . ?
C37 C38 C43 116.5(8) . . ?
C43 C38 C39 121.9(8) . . ?
N4 C25 C26 117.8(7) . . ?
N4 C25 C18 122.4(7) . . ?
C18 C25 C26 119.7(7) . . ?
O1 C1 C14 119.0(7) . . ?
O1 C1 C2 121.4(7) . . ?
C14 C1 C2 119.4(7) . . ?
C7 C8 C9 121.1(8) . . ?
C13 C8 C7 115.7(8) . . ?
C13 C8 C9 123.1(8) . . ?
N1 C15 C14 129.4(8) . . ?
N1 C15 H15 115.3 . . ?
C14 C15 H15 115.3 . . ?
C38 C37 H37 117.3 . . ?
C38 C37 C32 125.3(8) . . ?
C32 C37 H37 117.3 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(9) . . ?
C22 C23 H23 120.1 . . ?
C7 C2 C1 116.5(8) . . ?
C7 C2 C3 121.7(8) . . ?
C1 C2 C3 121.6(7) . . ?
C31 C32 C37 116.4(8) . . ?
C31 C32 C33 122.8(9) . . ?
C37 C32 C33 120.7(8) . . ?
C38 C39 C41 110.2(8) . . ?
C38 C39 C40 109.8(9) . . ?
C42 C39 C38 112.9(9) . . ?
C42 C39 C41 106.8(10) . . ?
C42 C39 C40 108.1(9) . . ?
C40 C39 C41 109.1(9) . . ?
C30 C28 H28 116.5 . . ?
N2 C28 C30 126.9(8) . . ?
N2 C28 H28 116.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(9) . . ?
C22 C21 H21 119.4 . . ?
C2 C3 C5 108.7(8) . . ?
C4 C3 C2 111.8(8) . . ?
C4 C3 C5 109.3(8) . . ?
C6 C3 C2 112.5(8) . . ?
C6 C3 C5 107.3(9) . . ?
C6 C3 C4 107.1(9) . . ?
C8 C9 C10 108.3(9) . . ?
C11 C9 C8 109.4(9) . . ?
C11 C9 C10 107.4(11) . . ?
C12 C9 C8 112.7(9) . . ?
C12 C9 C11 109.6(13) . . ?
C12 C9 C10 109.3(13) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C14 C13 H13 118.7 . . ?
C8 C13 C14 122.5(8) . . ?
C8 C13 H13 118.7 . . ?
C35 C33 C32 109.7(9) . . ?
C35 C33 C36 110.0(12) . . ?
C34 C33 C32 112.3(9) . . ?
C34 C33 C35 108.9(11) . . ?
C34 C33 C36 106.5(13) . . ?
C36 C33 C32 109.4(9) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 N2 U1 116.6(5) . . ?
C28 N2 U1 126.5(5) . . ?
C28 N2 C27 116.8(7) . . ?
O2 C43 C30 120.5(7) . . ?
O2 C43 C38 120.5(7) . . ?
C30 C43 C38 119.0(7) . . ?
U1 O5 H5D 125.1 . . ?
U1 O5 H5E 125.5 . . ?
H5D O5 H5E 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 C14 37.8(12) . . . . ?
U1 O1 C1 C2 -145.9(7) . . . . ?
U1 O2 C43 C30 -28.6(13) . . . . ?
U1 O2 C43 C38 152.6(6) . . . . ?
U1 N1 C16 C17 149.0(7) . . . . ?
U1 N1 C16 C27 -27.0(9) . . . . ?
U1 N1 C15 C14 -14.3(14) . . . . ?
O1 C1 C2 C7 -177.8(8) . . . . ?
O1 C1 C2 C3 6.5(13) . . . . ?
N3 C18 C25 N4 4.8(12) . . . . ?
N3 C18 C25 C26 -172.4(8) . . . . ?
N4 C24 C19 N3 4.8(12) . . . . ?
N4 C24 C19 C20 -176.5(8) . . . . ?
N4 C24 C23 C22 178.7(8) . . . . ?
C24 N4 C25 C26 175.7(8) . . . . ?
C24 N4 C25 C18 -1.6(12) . . . . ?
C24 C23 C22 C21 -1.3(15) . . . . ?
C7 C8 C9 C11 57.5(14) . . . . ?
C7 C8 C9 C10 -59.3(13) . . . . ?
C7 C8 C9 C12 179.7(14) . . . . ?
C7 C8 C13 C14 0.0(14) . . . . ?
C7 C2 C3 C5 -110.9(10) . . . . ?
C7 C2 C3 C4 128.3(10) . . . . ?
C7 C2 C3 C6 7.7(14) . . . . ?
C20 C21 C22 C23 0.7(15) . . . . ?
C17 C18 C25 N4 -178.5(7) . . . . ?
C17 C18 C25 C26 4.2(12) . . . . ?
C26 C27 C16 N1 -179.6(8) . . . . ?
C26 C27 C16 C17 4.2(13) . . . . ?
C26 C27 N2 U1 -155.6(7) . . . . ?
C26 C27 N2 C28 28.3(12) . . . . ?
C19 N3 C18 C17 -179.5(7) . . . . ?
C19 N3 C18 C25 -2.9(11) . . . . ?
C19 C24 C23 C22 -0.3(13) . . . . ?
C19 C20 C21 C22 1.7(14) . . . . ?
C14 C1 C2 C7 -1.5(13) . . . . ?
C14 C1 C2 C3 -177.2(8) . . . . ?
C30 C31 C32 C37 3.4(12) . . . . ?
C30 C31 C32 C33 -178.6(8) . . . . ?
C30 C28 N2 U1 17.0(12) . . . . ?
C30 C28 N2 C27 -167.4(8) . . . . ?
C18 N3 C19 C24 -1.6(12) . . . . ?
C18 N3 C19 C20 179.7(8) . . . . ?
C18 C17 C16 N1 -179.1(8) . . . . ?
C18 C17 C16 C27 -3.2(13) . . . . ?
C27 C26 C25 N4 179.4(8) . . . . ?
C27 C26 C25 C18 -3.3(13) . . . . ?
C31 C30 C28 N2 -179.3(8) . . . . ?
C31 C30 C43 O2 -179.3(8) . . . . ?
C31 C30 C43 C38 -0.5(12) . . . . ?
C31 C32 C33 C35 -109.7(12) . . . . ?
C31 C32 C33 C34 11.6(15) . . . . ?
C31 C32 C33 C36 129.6(12) . . . . ?
C16 N1 C15 C14 167.2(9) . . . . ?
C16 C17 C18 N3 175.7(8) . . . . ?
C16 C17 C18 C25 -1.0(12) . . . . ?
C16 C27 N2 U1 20.7(9) . . . . ?
C16 C27 N2 C28 -155.4(8) . . . . ?
C38 C37 C32 C31 -3.3(13) . . . . ?
C38 C37 C32 C33 178.6(9) . . . . ?
C25 N4 C24 C19 -3.0(11) . . . . ?
C25 N4 C24 C23 178.1(8) . . . . ?
C25 C26 C27 C16 -0.9(13) . . . . ?
C25 C26 C27 N2 175.2(8) . . . . ?
C1 C14 C15 N1 -6.7(15) . . . . ?
C1 C14 C13 C8 0.6(14) . . . . ?
C1 C2 C3 C5 64.5(11) . . . . ?
C1 C2 C3 C4 -56.3(12) . . . . ?
C1 C2 C3 C6 -176.8(9) . . . . ?
C8 C7 C2 C1 2.2(14) . . . . ?
C8 C7 C2 C3 177.8(9) . . . . ?
C15 N1 C16 C17 -32.3(12) . . . . ?
C15 N1 C16 C27 151.6(8) . . . . ?
C15 C14 C1 O1 0.3(13) . . . . ?
C15 C14 C1 C2 -176.1(8) . . . . ?
C15 C14 C13 C8 177.1(9) . . . . ?
C37 C38 C39 C41 120.1(10) . . . . ?
C37 C38 C39 C42 0.8(14) . . . . ?
C37 C38 C39 C40 -119.8(10) . . . . ?
C37 C38 C43 O2 179.5(8) . . . . ?
C37 C38 C43 C30 0.6(12) . . . . ?
C37 C32 C33 C35 68.3(13) . . . . ?
C37 C32 C33 C34 -170.5(11) . . . . ?
C37 C32 C33 C36 -52.5(14) . . . . ?
C23 C24 C19 N3 -176.2(8) . . . . ?
C23 C24 C19 C20 2.5(12) . . . . ?
C2 C7 C8 C9 -179.1(9) . . . . ?
C2 C7 C8 C13 -1.4(15) . . . . ?
C39 C38 C37 C32 -179.5(9) . . . . ?
C39 C38 C43 O2 0.3(13) . . . . ?
C39 C38 C43 C30 -178.5(8) . . . . ?
C28 C30 C31 C32 -171.3(8) . . . . ?
C28 C30 C43 O2 -10.5(13) . . . . ?
C28 C30 C43 C38 168.4(8) . . . . ?
C21 C20 C19 N3 175.5(8) . . . . ?
C21 C20 C19 C24 -3.2(13) . . . . ?
C9 C8 C13 C14 177.6(9) . . . . ?
C13 C14 C1 O1 176.6(8) . . . . ?
C13 C14 C1 C2 0.2(13) . . . . ?
C13 C14 C15 N1 176.9(9) . . . . ?
C13 C8 C9 C11 -120.0(12) . . . . ?
C13 C8 C9 C10 123.2(12) . . . . ?
C13 C8 C9 C12 2.2(18) . . . . ?
N2 C27 C16 N1 3.9(11) . . . . ?
N2 C27 C16 C17 -172.2(8) . . . . ?
C43 C30 C31 C32 -1.6(13) . . . . ?
C43 C30 C28 N2 11.2(13) . . . . ?
C43 C38 C37 C32 1.3(13) . . . . ?
C43 C38 C39 C41 -60.8(12) . . . . ?
C43 C38 C39 C42 180.0(9) . . . . ?
C43 C38 C39 C40 59.4(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bam151_0m
_database_code_depnum_ccdc_archive 'CCDC 1019624'
_audit_update_record             
;
2014-08-15 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Cu[Di-tert-butylsal-phenazine]
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Cu N4 O2'
_chemical_formula_sum            'C42 H48 Cu N4 O2'
_chemical_formula_weight         704.39

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

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9751(2)
_cell_length_b                   12.6630(3)
_cell_length_c                   14.8623(3)
_cell_angle_alpha                93.6100(10)
_cell_angle_beta                 96.8350(10)
_cell_angle_gamma                98.7160(10)
_cell_volume                     1836.17(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    171
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      26.770

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_process_details   
;
SADABS (version 2008/1):by George M. Sheldrick
;
_exptl_special_details           
; 
 TITL bam151_0m in P-1
CELL  0.71073    9.9751   12.6630   14.8623    93.610    96.835    98.716
ZERR        2    0.0002    0.0003    0.0003     0.001     0.001     0.001
LATT 1
SFAC C  H  Cu N  O
UNIT 82  82  2  10  4
L.S. 15
ACTA
more 3
temp -93
size 0.050 0.113 0.476
BOND $H
FMAP 2
PLAN -10
CONF
WGHT    0.046300    1.229800
FVAR       0.09940
CU1   3   -0.003481    0.989414    0.340936    11.00000    0.02210    0.01505 =
         0.01470    0.00327   -0.00247    0.00140
O2    5   -0.064612    1.081258    0.254919    11.00000    0.02732    0.01890 =
         0.01981    0.00617   -0.00502   -0.00001
O1    5   -0.137238    0.875065    0.280974    11.00000    0.02799    0.01839 =
         0.02227    0.00433   -0.00702   -0.00082
N1    4    0.058855    0.902479    0.434505    11.00000    0.02053    0.01759 =
         0.01504    0.00154   -0.00053    0.00242
C3    1   -0.323509    0.730633    0.149758    11.00000    0.02299    0.02465 =
         0.02252    0.00097   -0.00277    0.00066
N4    4    0.547136    1.119803    0.625327    11.00000    0.02373    0.02360 =
         0.02066   -0.00109   -0.00011    0.00269
N3    4    0.445232    0.906946    0.665606    11.00000    0.02393    0.02823 =
         0.01858    0.00584   -0.00113    0.00465
N2    4    0.144959    1.098386    0.400372    11.00000    0.02134    0.01682 =
         0.01475    0.00256   -0.00023    0.00350
C16   1    0.179069    0.952339    0.491266    11.00000    0.01916    0.01813 =
         0.01517    0.00061    0.00084    0.00260
C27   1    0.228816    1.060859    0.471394    11.00000    0.02195    0.01750 =
         0.01343    0.00185    0.00157    0.00511
C28   1    0.170601    1.196557    0.376679    11.00000    0.02355    0.01731 =
         0.01750    0.00093    0.00022    0.00188
AFIX  43
H26   2    0.243649    1.243397    0.412451    11.00000   -1.20000
AFIX   0
C29   1    0.099816    1.239684    0.302756    11.00000    0.02415    0.01845 =
         0.01812    0.00377    0.00208    0.00477
C43   1   -0.012220    1.178807    0.242661    11.00000    0.02249    0.01794 =
         0.01764    0.00317    0.00362    0.00525
C37   1   -0.066312    1.228122    0.164308    11.00000    0.02266    0.02174 =
         0.01747    0.00412    0.00325    0.00668
C36   1   -0.009901    1.331812    0.153612    11.00000    0.02426    0.02364 =
         0.02076    0.00901    0.00265    0.00867
AFIX  43
H37   2   -0.046762    1.363996    0.102218    11.00000   -1.20000
AFIX   0
C31   1    0.098820    1.394679    0.213018    11.00000    0.02399    0.01788 =
         0.02527    0.00640    0.00408    0.00493
C30   1    0.151194    1.347551    0.286402    11.00000    0.02361    0.01812 =
         0.02480    0.00325    0.00003    0.00279
AFIX  43
H27   2    0.223805    1.387449    0.327813    11.00000   -1.20000
AFIX   0
C32   1    0.151601    1.508434    0.189720    11.00000    0.02739    0.01978 =
         0.03144    0.01104    0.00228    0.00425
C35   1    0.035240    1.575468    0.185504    11.00000    0.03572    0.02421 =
         0.05631    0.01209    0.00467    0.00862
AFIX 137
H35   2    0.004030    1.581849    0.245399    11.00000   -1.50000
H34   2   -0.040995    1.540284    0.140652    11.00000   -1.50000
H36   2    0.068450    1.647036    0.167771    11.00000   -1.50000
AFIX   0
C34   1    0.202649    1.501274    0.096171    11.00000    0.04325    0.03629 =
         0.03871    0.01449    0.01115   -0.00055
AFIX 137
H33   2    0.126362    1.469787    0.049873    11.00000   -1.50000
H31   2    0.274418    1.456194    0.097850    11.00000   -1.50000
H32   2    0.239685    1.573281    0.081204    11.00000   -1.50000
AFIX   0
C33   1    0.269661    1.565249    0.258831    11.00000    0.04017    0.02356 =
         0.04566    0.01248   -0.00528   -0.00233
AFIX 137
H29   2    0.344112    1.522688    0.262958    11.00000   -1.50000
H28   2    0.238076    1.573541    0.318459    11.00000   -1.50000
H30   2    0.302726    1.636059    0.239527    11.00000   -1.50000
AFIX   0
C38   1   -0.180785    1.164574    0.094535    11.00000    0.02716    0.02339 =
         0.01771    0.00507   -0.00133    0.00496
C41   1   -0.130198    1.065996    0.053335    11.00000    0.04607    0.03367 =
         0.02189   -0.00316   -0.00587    0.01200
AFIX 137
H40   2   -0.052000    1.089336    0.021205    11.00000   -1.50000
H39   2   -0.204078    1.023712    0.010534    11.00000   -1.50000
H38   2   -0.102217    1.022001    0.101962    11.00000   -1.50000
AFIX   0
C40   1   -0.309809    1.129696    0.138993    11.00000    0.02494    0.03921 =
         0.03180    0.00609   -0.00117   -0.00045
AFIX 137
H42   2   -0.343368    1.193288    0.162866    11.00000   -1.50000
H47   2   -0.287905    1.085547    0.188868    11.00000   -1.50000
H43   2   -0.380551    1.087978    0.093635    11.00000   -1.50000
AFIX   0
C39   1   -0.220946    1.230994    0.015766    11.00000    0.03856    0.03507 =
         0.02714    0.01057   -0.00910    0.00403
AFIX 137
H46   2   -0.140256    1.255070   -0.013790    11.00000   -1.50000
H45   2   -0.257161    1.293468    0.039287    11.00000   -1.50000
H44   2   -0.291079    1.186879   -0.028522    11.00000   -1.50000
AFIX   0
C26   1    0.348771    1.115224    0.517107    11.00000    0.02580    0.01646 =
         0.01978    0.00287    0.00063    0.00255
AFIX  43
H25   2    0.380635    1.186397    0.503860    11.00000   -1.20000
AFIX   0
C25   1    0.426532    1.066194    0.584455    11.00000    0.02127    0.02166 =
         0.01604   -0.00166    0.00003    0.00438
C18   1    0.375687    0.959245    0.604609    11.00000    0.02164    0.02349 =
         0.01549    0.00247    0.00125    0.00441
C19   1    0.564873    0.961109    0.707652    11.00000    0.02205    0.03136 =
         0.01552    0.00072    0.00232    0.00721
C20   1    0.643327    0.910642    0.774257    11.00000    0.02832    0.03858 =
         0.02004    0.00463    0.00032    0.01074
AFIX  43
H21   2    0.610483    0.839931    0.788182    11.00000   -1.20000
AFIX   0
C21   1    0.764520    0.963608    0.817543    11.00000    0.02689    0.04892 =
         0.01941   -0.00016   -0.00212    0.01591
AFIX  43
H22   2    0.815573    0.929676    0.862000    11.00000   -1.20000
AFIX   0
C22   1    0.816055    1.068759    0.797427    11.00000    0.02207    0.04714 =
         0.02254   -0.00859   -0.00313    0.00869
AFIX  43
H23   2    0.901115    1.104359    0.828652    11.00000   -1.20000
AFIX   0
C23   1    0.745147    1.119839    0.733682    11.00000    0.02528    0.03261 =
         0.02538   -0.00707    0.00107    0.00396
AFIX  43
H24   2    0.781624    1.189991    0.720312    11.00000   -1.20000
AFIX   0
C24   1    0.616511    1.067718    0.687355    11.00000    0.02245    0.02830 =
         0.01642   -0.00309    0.00103    0.00778
C17   1    0.250223    0.904768    0.556925    11.00000    0.02531    0.01908 =
         0.02039    0.00616    0.00042    0.00155
AFIX  43
H20   2    0.215433    0.834470    0.570866    11.00000   -1.20000
AFIX   0
C14   1   -0.108573    0.742387    0.386696    11.00000    0.02221    0.01821 =
         0.02165    0.00100    0.00205    0.00443
C1    1   -0.168096    0.778030    0.303657    11.00000    0.01969    0.01847 =
         0.02132    0.00141    0.00206    0.00365
C2    1   -0.264574    0.700602    0.243646    11.00000    0.01825    0.02172 =
         0.02235    0.00019    0.00093    0.00326
C4    1   -0.416036    0.634750    0.093934    11.00000    0.03651    0.03624 =
         0.02680    0.00099   -0.00708   -0.00740
AFIX 137
H7    2   -0.449491    0.656484    0.034315    11.00000   -1.50000
H8    2   -0.493899    0.610579    0.126110    11.00000   -1.50000
H9    2   -0.363673    0.576094    0.085809    11.00000   -1.50000
AFIX   0
C6    1   -0.207016    0.767308    0.093912    11.00000    0.03041    0.03708 =
         0.02383    0.00634    0.00001    0.00194
AFIX 137
H1    2   -0.152440    0.709845    0.086993    11.00000   -1.50000
H2    2   -0.148599    0.831347    0.125415    11.00000   -1.50000
H3    2   -0.245844    0.784082    0.033775    11.00000   -1.50000
AFIX   0
C5    1   -0.409418    0.820208    0.161855    11.00000    0.03060    0.03944 =
         0.03465    0.00133   -0.00700    0.01195
AFIX 137
H6    2   -0.486124    0.794723    0.194622    11.00000   -1.50000
H5    2   -0.444685    0.840334    0.102035    11.00000   -1.50000
H4    2   -0.352261    0.882724    0.196629    11.00000   -1.50000
AFIX   0
C7    1   -0.300685    0.599981    0.272797    11.00000    0.01961    0.02121 =
         0.02619   -0.00209    0.00190    0.00094
AFIX  43
H41   2   -0.365749    0.550086    0.233360    11.00000   -1.20000
AFIX   0
C8    1   -0.248308    0.565139    0.357038    11.00000    0.02174    0.01798 =
         0.02579    0.00154    0.00610    0.00417
C13   1   -0.152388    0.636823    0.411141    11.00000    0.02448    0.01938 =
         0.02351    0.00404    0.00207    0.00490
AFIX  43
H19   2   -0.113122    0.615799    0.467291    11.00000   -1.20000
AFIX   0
C9    1   -0.292806    0.449447    0.379350    11.00000    0.02569    0.01941 =
         0.02953    0.00407    0.00463    0.00025
C10   1   -0.447418    0.418188    0.367037    11.00000    0.03908    0.05528 =
         0.10668    0.04233    0.00840   -0.00124
AFIX 137
H10A  2   -0.486850    0.467015    0.406298    11.00000   -1.50000
H10B  2   -0.471417    0.344584    0.383448    11.00000   -1.50000
H10C  2   -0.483734    0.422797    0.303421    11.00000   -1.50000
AFIX   0
C15   1    0.001388    0.804757    0.444873    11.00000    0.02306    0.01743 =
         0.01772    0.00405    0.00047    0.00576
AFIX  43
H15   2    0.037081    0.772544    0.496598    11.00000   -1.20000
AFIX   0
C11   1   -0.234117    0.373493    0.315429    11.00000    0.09632    0.02759 =
         0.06190    0.00654    0.03056    0.01033
AFIX 137
H11A  2   -0.260741    0.387466    0.252211    11.00000   -1.50000
H11B  2   -0.270030    0.299055    0.324531    11.00000   -1.50000
H11C  2   -0.134126    0.385488    0.328752    11.00000   -1.50000
AFIX   0
C12   1   -0.239748    0.429863    0.477245    11.00000    0.07787    0.03213 =
         0.04731    0.01410   -0.01072   -0.00531
AFIX 137
H12A  2   -0.139570    0.439759    0.484944    11.00000   -1.50000
H12B  2   -0.275925    0.356520    0.489389    11.00000   -1.50000
H12C  2   -0.269905    0.480817    0.519845    11.00000   -1.50000
HKLF 4
 
REM  bam151_0m in P-1
REM R1 =  0.0365 for   6595 Fo > 4sig(Fo)  and  0.0465 for all   7756 data
REM    454 parameters refined using      0 restraints
 
END  
     
WGHT      0.0463      1.2353 
REM Highest difference peak  0.925,  deepest hole -0.422,  1-sigma level  0.061
Q1    1  -0.3609  0.3804  0.2930  11.00000  0.05    0.92
Q2    1  -0.4106  0.4672  0.4375  11.00000  0.05    0.90
Q3    1  -0.1791  0.4134  0.4247  11.00000  0.05    0.76
Q4    1  -0.2730  0.5081  0.3666  11.00000  0.05    0.36
Q5    1   0.1205  1.2885  0.2916  11.00000  0.05    0.35
Q6    1  -0.2920  0.7187  0.1937  11.00000  0.05    0.34
Q7    1   0.4015  1.0121  0.5942  11.00000  0.05    0.33
Q8    1   0.2118  1.0070  0.4715  11.00000  0.05    0.33
Q9    1   0.0428  1.2080  0.2732  11.00000  0.05    0.33
Q10   1   0.5930  1.0081  0.6947  11.00000  0.05    0.32
 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60413
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.77
_reflns_number_total             7756
_reflns_number_gt                6595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART, SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0463P)²+1.2298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7756
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.00348(2) 0.989414(17) 0.340936(14) 0.01776(8) Uani 1 1 d . . .
O2 O -0.06461(13) 1.08126(10) 0.25492(9) 0.0229(3) Uani 1 1 d . . .
O1 O -0.13724(13) 0.87506(10) 0.28097(9) 0.0241(3) Uani 1 1 d . . .
N1 N 0.05886(15) 0.90248(12) 0.43450(10) 0.0180(3) Uani 1 1 d . . .
C3 C -0.32351(19) 0.73063(16) 0.14976(13) 0.0242(4) Uani 1 1 d . . .
N4 N 0.54714(16) 1.11980(13) 0.62533(11) 0.0231(3) Uani 1 1 d . . .
N3 N 0.44523(16) 0.90695(13) 0.66561(11) 0.0237(3) Uani 1 1 d . . .
N2 N 0.14496(15) 1.09839(12) 0.40037(10) 0.0177(3) Uani 1 1 d . . .
C16 C 0.17907(18) 0.95234(14) 0.49127(12) 0.0177(4) Uani 1 1 d . . .
C27 C 0.22882(18) 1.06086(14) 0.47139(12) 0.0175(4) Uani 1 1 d . . .
C28 C 0.17060(19) 1.19656(14) 0.37668(12) 0.0198(4) Uani 1 1 d . . .
H26 H 0.2436 1.2434 0.4125 0.024 Uiso 1 1 calc R . .
C29 C 0.09982(19) 1.23968(14) 0.30276(12) 0.0201(4) Uani 1 1 d . . .
C43 C -0.01222(18) 1.17881(14) 0.24266(12) 0.0190(4) Uani 1 1 d . . .
C37 C -0.06631(19) 1.22812(15) 0.16431(12) 0.0201(4) Uani 1 1 d . . .
C36 C -0.00990(19) 1.33181(15) 0.15361(13) 0.0221(4) Uani 1 1 d . . .
H37 H -0.0468 1.3640 0.1022 0.027 Uiso 1 1 calc R . .
C31 C 0.09882(19) 1.39468(15) 0.21302(13) 0.0219(4) Uani 1 1 d . . .
C30 C 0.15119(19) 1.34755(15) 0.28640(13) 0.0224(4) Uani 1 1 d . . .
H27 H 0.2238 1.3874 0.3278 0.027 Uiso 1 1 calc R . .
C32 C 0.1516(2) 1.50843(15) 0.18972(14) 0.0259(4) Uani 1 1 d . . .
C35 C 0.0352(2) 1.57547(17) 0.18550(18) 0.0381(5) Uani 1 1 d . . .
H35 H 0.0040 1.5818 0.2454 0.057 Uiso 1 1 calc R . .
H34 H -0.0410 1.5403 0.1407 0.057 Uiso 1 1 calc R . .
H36 H 0.0684 1.6470 0.1678 0.057 Uiso 1 1 calc R . .
C34 C 0.2026(2) 1.50127(19) 0.09617(16) 0.0392(5) Uani 1 1 d . . .
H33 H 0.1264 1.4698 0.0499 0.059 Uiso 1 1 calc R . .
H31 H 0.2744 1.4562 0.0979 0.059 Uiso 1 1 calc R . .
H32 H 0.2397 1.5733 0.0812 0.059 Uiso 1 1 calc R . .
C33 C 0.2697(2) 1.56525(17) 0.25883(17) 0.0377(5) Uani 1 1 d . . .
H29 H 0.3441 1.5227 0.2630 0.057 Uiso 1 1 calc R . .
H28 H 0.2381 1.5735 0.3185 0.057 Uiso 1 1 calc R . .
H30 H 0.3027 1.6361 0.2395 0.057 Uiso 1 1 calc R . .
C38 C -0.1808(2) 1.16457(15) 0.09454(13) 0.0229(4) Uani 1 1 d . . .
C41 C -0.1302(2) 1.06600(18) 0.05334(14) 0.0344(5) Uani 1 1 d . . .
H40 H -0.0520 1.0893 0.0212 0.052 Uiso 1 1 calc R . .
H39 H -0.2041 1.0237 0.0105 0.052 Uiso 1 1 calc R . .
H38 H -0.1022 1.0220 0.1020 0.052 Uiso 1 1 calc R . .
C40 C -0.3098(2) 1.12970(18) 0.13899(15) 0.0328(5) Uani 1 1 d . . .
H42 H -0.3434 1.1933 0.1629 0.049 Uiso 1 1 calc R . .
H47 H -0.2879 1.0855 0.1889 0.049 Uiso 1 1 calc R . .
H43 H -0.3806 1.0880 0.0936 0.049 Uiso 1 1 calc R . .
C39 C -0.2209(2) 1.23099(18) 0.01577(15) 0.0345(5) Uani 1 1 d . . .
H46 H -0.1403 1.2551 -0.0138 0.052 Uiso 1 1 calc R . .
H45 H -0.2572 1.2935 0.0393 0.052 Uiso 1 1 calc R . .
H44 H -0.2911 1.1869 -0.0285 0.052 Uiso 1 1 calc R . .
C26 C 0.34877(19) 1.11522(15) 0.51711(12) 0.0209(4) Uani 1 1 d . . .
H25 H 0.3806 1.1864 0.5039 0.025 Uiso 1 1 calc R . .
C25 C 0.42653(19) 1.06619(15) 0.58446(12) 0.0199(4) Uani 1 1 d . . .
C18 C 0.37569(19) 0.95924(15) 0.60461(12) 0.0202(4) Uani 1 1 d . . .
C19 C 0.56487(19) 0.96111(16) 0.70765(12) 0.0227(4) Uani 1 1 d . . .
C20 C 0.6433(2) 0.91064(18) 0.77426(13) 0.0286(4) Uani 1 1 d . . .
H21 H 0.6105 0.8399 0.7882 0.034 Uiso 1 1 calc R . .
C21 C 0.7645(2) 0.96361(19) 0.81754(14) 0.0313(5) Uani 1 1 d . . .
H22 H 0.8156 0.9297 0.8620 0.038 Uiso 1 1 calc R . .
C22 C 0.8161(2) 1.06876(19) 0.79743(14) 0.0312(5) Uani 1 1 d . . .
H23 H 0.9011 1.1044 0.8287 0.037 Uiso 1 1 calc R . .
C23 C 0.7451(2) 1.11984(17) 0.73368(14) 0.0284(4) Uani 1 1 d . . .
H24 H 0.7816 1.1900 0.7203 0.034 Uiso 1 1 calc R . .
C24 C 0.61651(19) 1.06772(16) 0.68735(12) 0.0223(4) Uani 1 1 d . . .
C17 C 0.25022(19) 0.90477(15) 0.55693(13) 0.0218(4) Uani 1 1 d . . .
H20 H 0.2154 0.8345 0.5709 0.026 Uiso 1 1 calc R . .
C14 C -0.10857(19) 0.74239(15) 0.38670(13) 0.0207(4) Uani 1 1 d . . .
C1 C -0.16810(18) 0.77803(14) 0.30366(13) 0.0198(4) Uani 1 1 d . . .
C2 C -0.26457(18) 0.70060(15) 0.24365(13) 0.0210(4) Uani 1 1 d . . .
C4 C -0.4160(2) 0.63475(18) 0.09393(15) 0.0356(5) Uani 1 1 d . . .
H7 H -0.4495 0.6565 0.0343 0.053 Uiso 1 1 calc R . .
H8 H -0.4939 0.6106 0.1261 0.053 Uiso 1 1 calc R . .
H9 H -0.3637 0.5761 0.0858 0.053 Uiso 1 1 calc R . .
C6 C -0.2070(2) 0.76731(18) 0.09391(14) 0.0309(5) Uani 1 1 d . . .
H1 H -0.1524 0.7098 0.0870 0.046 Uiso 1 1 calc R . .
H2 H -0.1486 0.8313 0.1254 0.046 Uiso 1 1 calc R . .
H3 H -0.2458 0.7841 0.0338 0.046 Uiso 1 1 calc R . .
C5 C -0.4094(2) 0.82021(19) 0.16186(16) 0.0352(5) Uani 1 1 d . . .
H6 H -0.4861 0.7947 0.1946 0.053 Uiso 1 1 calc R . .
H5 H -0.4447 0.8403 0.1020 0.053 Uiso 1 1 calc R . .
H4 H -0.3523 0.8827 0.1966 0.053 Uiso 1 1 calc R . .
C7 C -0.30068(19) 0.59998(15) 0.27280(13) 0.0228(4) Uani 1 1 d . . .
H41 H -0.3657 0.5501 0.2334 0.027 Uiso 1 1 calc R . .
C8 C -0.24831(19) 0.56514(15) 0.35704(13) 0.0215(4) Uani 1 1 d . . .
C13 C -0.15239(19) 0.63682(15) 0.41114(13) 0.0223(4) Uani 1 1 d . . .
H19 H -0.1131 0.6158 0.4673 0.027 Uiso 1 1 calc R . .
C9 C -0.2928(2) 0.44945(15) 0.37935(14) 0.0251(4) Uani 1 1 d . . .
C10 C -0.4474(3) 0.4182(2) 0.3670(3) 0.0665(9) Uani 1 1 d . . .
H10A H -0.4868 0.4670 0.4063 0.100 Uiso 1 1 calc R . .
H10B H -0.4714 0.3446 0.3834 0.100 Uiso 1 1 calc R . .
H10C H -0.4837 0.4228 0.3034 0.100 Uiso 1 1 calc R . .
C15 C 0.00139(18) 0.80476(14) 0.44487(12) 0.0192(4) Uani 1 1 d . . .
H15 H 0.0371 0.7725 0.4966 0.023 Uiso 1 1 calc R . .
C11 C -0.2341(4) 0.3735(2) 0.3154(2) 0.0601(8) Uani 1 1 d . . .
H11A H -0.2607 0.3875 0.2522 0.090 Uiso 1 1 calc R . .
H11B H -0.2700 0.2991 0.3245 0.090 Uiso 1 1 calc R . .
H11C H -0.1341 0.3855 0.3288 0.090 Uiso 1 1 calc R . .
C12 C -0.2397(3) 0.4299(2) 0.47724(19) 0.0550(7) Uani 1 1 d . . .
H12A H -0.1396 0.4398 0.4849 0.082 Uiso 1 1 calc R . .
H12B H -0.2759 0.3565 0.4894 0.082 Uiso 1 1 calc R . .
H12C H -0.2699 0.4808 0.5198 0.082 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.8909(12) . ?
Cu1 O1 1.9079(13) . ?
Cu1 N1 1.9305(15) . ?
Cu1 N2 1.9475(15) . ?
O2 C43 1.299(2) . ?
O1 C1 1.296(2) . ?
N1 C15 1.309(2) . ?
N1 C16 1.418(2) . ?
C3 C5 1.536(3) . ?
C3 C4 1.538(3) . ?
C3 C6 1.539(3) . ?
C3 C2 1.542(3) . ?
N4 C25 1.343(2) . ?
N4 C24 1.352(2) . ?
N3 C19 1.344(2) . ?
N3 C18 1.344(2) . ?
N2 C28 1.310(2) . ?
N2 C27 1.419(2) . ?
C16 C17 1.363(3) . ?
C16 C27 1.450(2) . ?
C27 C26 1.366(3) . ?
C28 C29 1.418(3) . ?
C28 H26 0.9500 . ?
C29 C30 1.431(3) . ?
C29 C43 1.434(3) . ?
C43 C37 1.443(2) . ?
C37 C36 1.375(3) . ?
C37 C38 1.537(3) . ?
C36 C31 1.418(3) . ?
C36 H37 0.9500 . ?
C31 C30 1.364(3) . ?
C31 C32 1.532(3) . ?
C30 H27 0.9500 . ?
C32 C33 1.524(3) . ?
C32 C35 1.536(3) . ?
C32 C34 1.539(3) . ?
C35 H35 0.9800 . ?
C35 H34 0.9800 . ?
C35 H36 0.9800 . ?
C34 H33 0.9800 . ?
C34 H31 0.9800 . ?
C34 H32 0.9800 . ?
C33 H29 0.9800 . ?
C33 H28 0.9800 . ?
C33 H30 0.9800 . ?
C38 C39 1.534(3) . ?
C38 C40 1.535(3) . ?
C38 C41 1.535(3) . ?
C41 H40 0.9800 . ?
C41 H39 0.9800 . ?
C41 H38 0.9800 . ?
C40 H42 0.9800 . ?
C40 H47 0.9800 . ?
C40 H43 0.9800 . ?
C39 H46 0.9800 . ?
C39 H45 0.9800 . ?
C39 H44 0.9800 . ?
C26 C25 1.424(3) . ?
C26 H25 0.9500 . ?
C25 C18 1.435(3) . ?
C18 C17 1.418(3) . ?
C19 C20 1.431(3) . ?
C19 C24 1.434(3) . ?
C20 C21 1.356(3) . ?
C20 H21 0.9500 . ?
C21 C22 1.416(3) . ?
C21 H22 0.9500 . ?
C22 C23 1.368(3) . ?
C22 H23 0.9500 . ?
C23 C24 1.425(3) . ?
C23 H24 0.9500 . ?
C17 H20 0.9500 . ?
C14 C15 1.414(3) . ?
C14 C13 1.425(3) . ?
C14 C1 1.434(3) . ?
C1 C2 1.443(3) . ?
C2 C7 1.381(3) . ?
C4 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C6 H1 0.9800 . ?
C6 H2 0.9800 . ?
C6 H3 0.9800 . ?
C5 H6 0.9800 . ?
C5 H5 0.9800 . ?
C5 H4 0.9800 . ?
C7 C8 1.421(3) . ?
C7 H41 0.9500 . ?
C8 C13 1.359(3) . ?
C8 C9 1.534(3) . ?
C13 H19 0.9500 . ?
C9 C10 1.519(3) . ?
C9 C11 1.536(3) . ?
C9 C12 1.536(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 89.19(5) . . ?
O2 Cu1 N1 176.50(6) . . ?
O1 Cu1 N1 93.26(6) . . ?
O2 Cu1 N2 93.50(6) . . ?
O1 Cu1 N2 175.04(6) . . ?
N1 Cu1 N2 84.24(6) . . ?
C43 O2 Cu1 129.18(12) . . ?
C1 O1 Cu1 128.99(12) . . ?
C15 N1 C16 121.28(15) . . ?
C15 N1 Cu1 124.84(12) . . ?
C16 N1 Cu1 113.84(11) . . ?
C5 C3 C4 107.91(17) . . ?
C5 C3 C6 110.12(17) . . ?
C4 C3 C6 106.81(17) . . ?
C5 C3 C2 109.76(16) . . ?
C4 C3 C2 111.93(16) . . ?
C6 C3 C2 110.26(15) . . ?
C25 N4 C24 116.07(16) . . ?
C19 N3 C18 116.09(17) . . ?
C28 N2 C27 121.75(16) . . ?
C28 N2 Cu1 124.57(12) . . ?
C27 N2 Cu1 113.63(11) . . ?
C17 C16 N1 125.35(17) . . ?
C17 C16 C27 120.23(17) . . ?
N1 C16 C27 114.35(15) . . ?
C26 C27 N2 126.27(16) . . ?
C26 C27 C16 120.14(16) . . ?
N2 C27 C16 113.53(15) . . ?
N2 C28 C29 126.28(17) . . ?
N2 C28 H26 116.9 . . ?
C29 C28 H26 116.9 . . ?
C28 C29 C30 116.47(17) . . ?
C28 C29 C43 123.27(17) . . ?
C30 C29 C43 120.15(16) . . ?
O2 C43 C29 122.89(16) . . ?
O2 C43 C37 119.10(16) . . ?
C29 C43 C37 117.99(16) . . ?
C36 C37 C43 117.83(17) . . ?
C36 C37 C38 121.80(16) . . ?
C43 C37 C38 120.36(16) . . ?
C37 C36 C31 125.35(17) . . ?
C37 C36 H37 117.3 . . ?
C31 C36 H37 117.3 . . ?
C30 C31 C36 116.81(17) . . ?
C30 C31 C32 124.63(18) . . ?
C36 C31 C32 118.54(16) . . ?
C31 C30 C29 121.82(18) . . ?
C31 C30 H27 119.1 . . ?
C29 C30 H27 119.1 . . ?
C33 C32 C31 112.48(16) . . ?
C33 C32 C35 108.61(18) . . ?
C31 C32 C35 109.85(16) . . ?
C33 C32 C34 108.18(18) . . ?
C31 C32 C34 108.48(17) . . ?
C35 C32 C34 109.18(18) . . ?
C32 C35 H35 109.5 . . ?
C32 C35 H34 109.5 . . ?
H35 C35 H34 109.5 . . ?
C32 C35 H36 109.5 . . ?
H35 C35 H36 109.5 . . ?
H34 C35 H36 109.5 . . ?
C32 C34 H33 109.5 . . ?
C32 C34 H31 109.5 . . ?
H33 C34 H31 109.5 . . ?
C32 C34 H32 109.5 . . ?
H33 C34 H32 109.5 . . ?
H31 C34 H32 109.5 . . ?
C32 C33 H29 109.5 . . ?
C32 C33 H28 109.5 . . ?
H29 C33 H28 109.5 . . ?
C32 C33 H30 109.5 . . ?
H29 C33 H30 109.5 . . ?
H28 C33 H30 109.5 . . ?
C39 C38 C40 107.49(17) . . ?
C39 C38 C41 107.14(17) . . ?
C40 C38 C41 110.14(17) . . ?
C39 C38 C37 111.88(16) . . ?
C40 C38 C37 110.92(16) . . ?
C41 C38 C37 109.19(16) . . ?
C38 C41 H40 109.5 . . ?
C38 C41 H39 109.5 . . ?
H40 C41 H39 109.5 . . ?
C38 C41 H38 109.5 . . ?
H40 C41 H38 109.5 . . ?
H39 C41 H38 109.5 . . ?
C38 C40 H42 109.5 . . ?
C38 C40 H47 109.5 . . ?
H42 C40 H47 109.5 . . ?
C38 C40 H43 109.5 . . ?
H42 C40 H43 109.5 . . ?
H47 C40 H43 109.5 . . ?
C38 C39 H46 109.5 . . ?
C38 C39 H45 109.5 . . ?
H46 C39 H45 109.5 . . ?
C38 C39 H44 109.5 . . ?
H46 C39 H44 109.5 . . ?
H45 C39 H44 109.5 . . ?
C27 C26 C25 120.61(17) . . ?
C27 C26 H25 119.7 . . ?
C25 C26 H25 119.7 . . ?
N4 C25 C26 119.25(17) . . ?
N4 C25 C18 121.80(17) . . ?
C26 C25 C18 118.92(16) . . ?
N3 C18 C17 118.30(17) . . ?
N3 C18 C25 122.19(17) . . ?
C17 C18 C25 119.47(16) . . ?
N3 C19 C20 119.00(18) . . ?
N3 C19 C24 121.92(17) . . ?
C20 C19 C24 119.08(18) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H21 119.9 . . ?
C19 C20 H21 119.9 . . ?
C20 C21 C22 120.96(19) . . ?
C20 C21 H22 119.5 . . ?
C22 C21 H22 119.5 . . ?
C23 C22 C21 120.98(19) . . ?
C23 C22 H23 119.5 . . ?
C21 C22 H23 119.5 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H24 120.0 . . ?
C24 C23 H24 120.0 . . ?
N4 C24 C23 119.18(18) . . ?
N4 C24 C19 121.92(17) . . ?
C23 C24 C19 118.91(17) . . ?
C16 C17 C18 120.60(17) . . ?
C16 C17 H20 119.7 . . ?
C18 C17 H20 119.7 . . ?
C15 C14 C13 116.33(16) . . ?
C15 C14 C1 123.08(17) . . ?
C13 C14 C1 120.43(17) . . ?
O1 C1 C14 122.68(17) . . ?
O1 C1 C2 119.92(16) . . ?
C14 C1 C2 117.39(16) . . ?
C7 C2 C1 118.03(17) . . ?
C7 C2 C3 121.79(17) . . ?
C1 C2 C3 120.18(16) . . ?
C3 C4 H7 109.5 . . ?
C3 C4 H8 109.5 . . ?
H7 C4 H8 109.5 . . ?
C3 C4 H9 109.5 . . ?
H7 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C3 C6 H1 109.5 . . ?
C3 C6 H2 109.5 . . ?
H1 C6 H2 109.5 . . ?
C3 C6 H3 109.5 . . ?
H1 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C3 C5 H6 109.5 . . ?
C3 C5 H5 109.5 . . ?
H6 C5 H5 109.5 . . ?
C3 C5 H4 109.5 . . ?
H6 C5 H4 109.5 . . ?
H5 C5 H4 109.5 . . ?
C2 C7 C8 125.23(18) . . ?
C2 C7 H41 117.4 . . ?
C8 C7 H41 117.4 . . ?
C13 C8 C7 116.32(17) . . ?
C13 C8 C9 123.62(17) . . ?
C7 C8 C9 119.89(17) . . ?
C8 C13 C14 122.40(17) . . ?
C8 C13 H19 118.8 . . ?
C14 C13 H19 118.8 . . ?
C10 C9 C8 112.12(18) . . ?
C10 C9 C11 108.3(2) . . ?
C8 C9 C11 108.79(17) . . ?
C10 C9 C12 107.4(2) . . ?
C8 C9 C12 112.64(17) . . ?
C11 C9 C12 107.3(2) . . ?
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 . . ?
N1 C15 C14 126.45(17) . . ?
N1 C15 H15 116.8 . . ?
C14 C15 H15 116.8 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O2 C43 -172.00(16) . . . . ?
N1 Cu1 O2 C43 53.7(10) . . . . ?
N2 Cu1 O2 C43 3.83(16) . . . . ?
O2 Cu1 O1 C1 -175.66(16) . . . . ?
N1 Cu1 O1 C1 1.84(16) . . . . ?
N2 Cu1 O1 C1 61.4(7) . . . . ?
O2 Cu1 N1 C15 127.5(9) . . . . ?
O1 Cu1 N1 C15 -6.70(16) . . . . ?
N2 Cu1 N1 C15 177.59(16) . . . . ?
O2 Cu1 N1 C16 -54.9(10) . . . . ?
O1 Cu1 N1 C16 170.91(12) . . . . ?
N2 Cu1 N1 C16 -4.80(12) . . . . ?
O2 Cu1 N2 C28 0.94(15) . . . . ?
O1 Cu1 N2 C28 123.7(6) . . . . ?
N1 Cu1 N2 C28 -176.37(16) . . . . ?
O2 Cu1 N2 C27 -176.80(12) . . . . ?
O1 Cu1 N2 C27 -54.0(7) . . . . ?
N1 Cu1 N2 C27 5.89(12) . . . . ?
C15 N1 C16 C17 3.7(3) . . . . ?
Cu1 N1 C16 C17 -173.96(15) . . . . ?
C15 N1 C16 C27 -179.44(16) . . . . ?
Cu1 N1 C16 C27 2.85(19) . . . . ?
C28 N2 C27 C26 -6.2(3) . . . . ?
Cu1 N2 C27 C26 171.61(15) . . . . ?
C28 N2 C27 C16 176.39(16) . . . . ?
Cu1 N2 C27 C16 -5.80(19) . . . . ?
C17 C16 C27 C26 1.3(3) . . . . ?
N1 C16 C27 C26 -175.65(16) . . . . ?
C17 C16 C27 N2 178.93(16) . . . . ?
N1 C16 C27 N2 1.9(2) . . . . ?
C27 N2 C28 C29 175.05(17) . . . . ?
Cu1 N2 C28 C29 -2.5(3) . . . . ?
N2 C28 C29 C30 -176.34(18) . . . . ?
N2 C28 C29 C43 -0.2(3) . . . . ?
Cu1 O2 C43 C29 -7.1(3) . . . . ?
Cu1 O2 C43 C37 171.55(12) . . . . ?
C28 C29 C43 O2 5.2(3) . . . . ?
C30 C29 C43 O2 -178.82(17) . . . . ?
C28 C29 C43 C37 -173.48(17) . . . . ?
C30 C29 C43 C37 2.5(3) . . . . ?
O2 C43 C37 C36 179.30(16) . . . . ?
C29 C43 C37 C36 -2.0(3) . . . . ?
O2 C43 C37 C38 -2.2(3) . . . . ?
C29 C43 C37 C38 176.47(16) . . . . ?
C43 C37 C36 C31 0.7(3) . . . . ?
C38 C37 C36 C31 -177.78(17) . . . . ?
C37 C36 C31 C30 0.2(3) . . . . ?
C37 C36 C31 C32 178.67(18) . . . . ?
C36 C31 C30 C29 0.3(3) . . . . ?
C32 C31 C30 C29 -178.05(18) . . . . ?
C28 C29 C30 C31 174.56(17) . . . . ?
C43 C29 C30 C31 -1.7(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C36 C31 C32 C33 -179.09(18) . . . . ?
C30 C31 C32 C35 -121.8(2) . . . . ?
C36 C31 C32 C35 59.8(2) . . . . ?
C30 C31 C32 C34 118.9(2) . . . . ?
C36 C31 C32 C34 -59.5(2) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C43 C37 C38 C39 -178.76(17) . . . . ?
C36 C37 C38 C40 -120.3(2) . . . . ?
C43 C37 C38 C40 61.2(2) . . . . ?
C36 C37 C38 C41 118.1(2) . . . . ?
C43 C37 C38 C41 -60.3(2) . . . . ?
N2 C27 C26 C25 -177.08(17) . . . . ?
C16 C27 C26 C25 0.2(3) . . . . ?
C24 N4 C25 C26 -178.87(16) . . . . ?
C24 N4 C25 C18 -0.9(3) . . . . ?
C27 C26 C25 N4 176.99(17) . . . . ?
C27 C26 C25 C18 -1.0(3) . . . . ?
C19 N3 C18 C17 178.66(17) . . . . ?
C19 N3 C18 C25 0.7(3) . . . . ?
N4 C25 C18 N3 0.3(3) . . . . ?
C26 C25 C18 N3 178.25(17) . . . . ?
N4 C25 C18 C17 -177.57(17) . . . . ?
C26 C25 C18 C17 0.4(3) . . . . ?
C18 N3 C19 C20 179.21(17) . . . . ?
C18 N3 C19 C24 -1.1(3) . . . . ?
N3 C19 C20 C21 179.91(18) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C25 N4 C24 C23 -179.80(17) . . . . ?
C25 N4 C24 C19 0.6(3) . . . . ?
C22 C23 C24 N4 179.27(18) . . . . ?
C22 C23 C24 C19 -1.1(3) . . . . ?
N3 C19 C24 N4 0.5(3) . . . . ?
C20 C19 C24 N4 -179.84(17) . . . . ?
N3 C19 C24 C23 -179.13(17) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
N1 C16 C17 C18 174.65(17) . . . . ?
C27 C16 C17 C18 -2.0(3) . . . . ?
N3 C18 C17 C16 -176.82(17) . . . . ?
C25 C18 C17 C16 1.1(3) . . . . ?
Cu1 O1 C1 C14 5.0(3) . . . . ?
Cu1 O1 C1 C2 -174.14(12) . . . . ?
C15 C14 C1 O1 -8.7(3) . . . . ?
C13 C14 C1 O1 176.02(17) . . . . ?
C15 C14 C1 C2 170.43(17) . . . . ?
C13 C14 C1 C2 -4.8(3) . . . . ?
O1 C1 C2 C7 -176.25(17) . . . . ?
C14 C1 C2 C7 4.6(3) . . . . ?
O1 C1 C2 C3 4.2(3) . . . . ?
C14 C1 C2 C3 -174.96(16) . . . . ?
C5 C3 C2 C7 116.2(2) . . . . ?
C4 C3 C2 C7 -3.6(3) . . . . ?
C6 C3 C2 C7 -122.34(19) . . . . ?
C5 C3 C2 C1 -64.3(2) . . . . ?
C4 C3 C2 C1 175.91(17) . . . . ?
C6 C3 C2 C1 57.2(2) . . . . ?
C1 C2 C7 C8 -1.3(3) . . . . ?
C3 C2 C7 C8 178.20(17) . . . . ?
C2 C7 C8 C13 -1.9(3) . . . . ?
C2 C7 C8 C9 -177.49(17) . . . . ?
C7 C8 C13 C14 1.7(3) . . . . ?
C9 C8 C13 C14 177.10(17) . . . . ?
C15 C14 C13 C8 -173.89(17) . . . . ?
C1 C14 C13 C8 1.7(3) . . . . ?
C13 C8 C9 C10 132.8(2) . . . . ?
C7 C8 C9 C10 -51.9(3) . . . . ?
C13 C8 C9 C11 -107.3(2) . . . . ?
C7 C8 C9 C11 67.9(2) . . . . ?
C13 C8 C9 C12 11.5(3) . . . . ?
C7 C8 C9 C12 -173.2(2) . . . . ?
C16 N1 C15 C14 -172.33(17) . . . . ?
Cu1 N1 C15 C14 5.1(3) . . . . ?
C13 C14 C15 N1 178.85(17) . . . . ?
C1 C14 C15 N1 3.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.77
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
