# 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/. 
# 
# Audit and citation data items have may 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1014837'
_audit_update_record             
;
2014-07-18 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(HTyrNO2)2(H2O)].2DMSO'
_chemical_formula_moiety         'C32 H32 Cu N4 O11,  2(C2 H6 O S)'
_chemical_formula_sum            'C36 H44 Cu N4 O13 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         868.41
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   11.9587(7)
_cell_length_b                   7.9940(5)
_cell_length_c                   21.4277(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.212(3)
_cell_angle_gamma                90
_cell_volume                     2036.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3394
_cell_measurement_theta_min      2.8688
_cell_measurement_theta_max      22.0815
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear blue'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             906

_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7199
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             3081
_reflns_number_gt                2729
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0925
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_number_reflns         3081
_refine_ls_number_parameters     260
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0513P)²]
where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 926 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.033(8)

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'
S S 0.1246 0.1234 '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       ?
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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 0.5 0.47853(10) 0.5 0.0368(3) Uani d T P DS 1 . .
N N1 0.5466(3) 0.4070(5) 0.41599(16) 0.0297(9) Uani d . . . 1 . .
H H1A 0.5004 0.4661 0.3824 0.036 Uiso calc U . R 1 . .
N N2 0.6263(5) -0.0033(9) 0.1660(2) 0.0703(15) Uani d . . . 1 . .
O O1 0.5 0.7515(8) 0.5 0.096(2) Uani d T P DS 1 . .
O O2 0.5535(4) 0.0062(8) 0.12262(19) 0.0950(17) Uani d . . . 1 . .
O O3 0.7202(5) -0.0595(8) 0.1621(2) 0.104(2) Uani d . . . 1 . .
O O4 0.1744(2) 0.4744(7) 0.50927(14) 0.0489(8) Uani d . . . 1 . .
O O5 0.3415(2) 0.4718(6) 0.47300(13) 0.0425(8) Uani d . . . 1 . .
O O6 0.6866(4) 0.3982(7) 0.0616(2) 0.0982(17) Uani d . . . 1 . .
O O7 0.4739(4) 0.5283(7) 0.87712(17) 0.0796(16) Uani d . . . 1 . .
H H7 0.4229 0.4919 0.8959 0.119 Uiso calc U . R 1 . .
S S1 0.71995(17) 0.2391(2) 0.03049(8) 0.0737(5) Uani d . . . 1 . .
C C1 0.3666(4) 0.6050(7) 0.6882(2) 0.0435(13) Uani d . . . 1 . .
C C2 0.4709(5) 0.6588(7) 0.7152(3) 0.0493(14) Uani d . . . 1 . .
H H2 0.5187 0.713 0.6903 0.059 Uiso calc U . R 1 . .
C C3 0.5056(5) 0.6335(8) 0.7785(3) 0.0556(15) Uani d . . . 1 . .
H H3 0.5759 0.6712 0.7957 0.067 Uiso calc U . R 1 . .
C C4 0.4356(5) 0.5521(8) 0.8159(2) 0.0539(16) Uani d . . . 1 . .
C C5 0.3315(4) 0.4977(10) 0.7903(2) 0.0530(14) Uani d . . . 1 . .
H H5 0.2838 0.4434 0.8152 0.064 Uiso calc U . R 1 . .
C C6 0.2980(4) 0.5241(7) 0.7271(2) 0.0478(16) Uani d . . . 1 . .
H H6 0.2275 0.4865 0.7102 0.057 Uiso calc U . R 1 . .
C C7 0.5288(4) 0.2234(6) 0.4080(2) 0.0386(12) Uani d . . . 1 . .
H H7A 0.4512 0.1973 0.4134 0.046 Uiso calc U . R 1 . .
H H7B 0.5763 0.1651 0.4406 0.046 Uiso calc U . R 1 . .
C C8 0.6529(4) 0.0756(6) 0.3384(2) 0.0420(13) Uani d . . . 1 . .
H H8 0.7029 0.053 0.3737 0.05 Uiso calc U . R 1 . .
C C9 0.5544(4) 0.1602(6) 0.3448(2) 0.0374(12) Uani d . . . 1 . .
C C10 0.4808(4) 0.1917(7) 0.2920(2) 0.0424(13) Uani d . . . 1 . .
H H10 0.4145 0.2496 0.296 0.051 Uiso calc U . R 1 . .
C C11 0.5033(5) 0.1393(7) 0.2332(2) 0.0486(14) Uani d . . . 1 . .
H H11 0.4529 0.1598 0.1979 0.058 Uiso calc U . R 1 . .
C C12 0.6023(5) 0.0561(7) 0.2284(2) 0.0461(14) Uani d . . . 1 . .
C C13 0.6783(4) 0.0239(6) 0.2798(3) 0.0479(15) Uani d . . . 1 . .
H H13 0.7454 -0.0315 0.2754 0.057 Uiso calc U . R 1 . .
C C14 0.2780(3) 0.4679(8) 0.51709(19) 0.0350(10) Uani d . . . 1 . .
C C15 0.3348(3) 0.4575(8) 0.58458(19) 0.0345(11) Uani d . . . 1 . .
H H15 0.2962 0.3721 0.6071 0.041 Uiso calc U . R 1 . .
C C16 0.3282(4) 0.6253(7) 0.6192(2) 0.0457(13) Uani d . . . 1 . .
H H16B 0.3753 0.7072 0.6012 0.055 Uiso calc U . R 1 . .
H H16A 0.2514 0.6661 0.6139 0.055 Uiso calc U . R 1 . .
C C17 0.6561(6) 0.2503(10) -0.0473(3) 0.079(2) Uani d . . . 1 . .
H H17A 0.5759 0.2435 -0.0476 0.119 Uiso calc U . R 1 . .
H H17B 0.682 0.1591 -0.0711 0.119 Uiso calc U . R 1 . .
H H17C 0.6756 0.3544 -0.0657 0.119 Uiso calc U . R 1 . .
C C18 0.8607(6) 0.2710(11) 0.0136(3) 0.084(2) Uani d . . . 1 . .
H H18A 0.8647 0.3718 -0.0104 0.126 Uiso calc U . R 1 . .
H H18B 0.8842 0.1778 -0.01 0.126 Uiso calc U . R 1 . .
H H18C 0.9091 0.2807 0.0522 0.126 Uiso calc U . R 1 . .
H H1 0.4416(12) 0.812(3) 0.499(4) 0.126 Uiso d U . D 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 . 1.921(3) ?
Cu1 O5 2_656 1.921(3) ?
Cu1 N1 2_656 2.024(4) ?
Cu1 N1 . 2.024(4) ?
Cu1 O1 . 2.182(6) ?
N1 C15 2_656 1.475(5) ?
N1 C7 . 1.491(6) ?
N1 H1A . 0.98 ?
N2 O2 . 1.206(6) ?
N2 O3 . 1.220(6) ?
N2 C12 . 1.475(7) ?
O1 H1 . 0.849(10) ?
O4 C14 . 1.233(4) ?
O5 C14 . 1.275(5) ?
O6 S1 . 1.509(5) ?
O7 C4 . 1.355(6) ?
O7 H7 . 0.82 ?
S1 C17 . 1.759(6) ?
S1 C18 . 1.778(7) ?
C1 C2 . 1.385(7) ?
C1 C6 . 1.391(7) ?
C1 C16 . 1.509(7) ?
C2 C3 . 1.391(7) ?
C2 H2 . 0.93 ?
C3 C4 . 1.383(8) ?
C3 H3 . 0.93 ?
C4 C5 . 1.376(8) ?
C5 C6 . 1.385(7) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C9 . 1.508(6) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.378(7) ?
C8 C13 . 1.385(7) ?
C8 H8 . 0.93 ?
C9 C10 . 1.381(7) ?
C10 C11 . 1.381(7) ?
C10 H10 . 0.93 ?
C11 C12 . 1.371(7) ?
C11 H11 . 0.93 ?
C12 C13 . 1.375(7) ?
C13 H13 . 0.93 ?
C14 C15 . 1.532(5) ?
C15 N1 2_656 1.475(5) ?
C15 C16 . 1.540(7) ?
C15 H15 . 0.98 ?
C16 H16B . 0.97 ?
C16 H16A . 0.97 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?

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
O5 Cu1 O5 . 2_656 176.8(3) ?
O5 Cu1 N1 . 2_656 84.39(13) ?
O5 Cu1 N1 2_656 2_656 94.70(13) ?
O5 Cu1 N1 . . 94.70(13) ?
O5 Cu1 N1 2_656 . 84.39(13) ?
N1 Cu1 N1 2_656 . 147.2(2) ?
O5 Cu1 O1 . . 91.61(15) ?
O5 Cu1 O1 2_656 . 91.61(15) ?
N1 Cu1 O1 2_656 . 106.41(11) ?
N1 Cu1 O1 . . 106.41(11) ?
C15 N1 C7 2_656 . 113.2(4) ?
C15 N1 Cu1 2_656 . 106.7(3) ?
C7 N1 Cu1 . . 109.3(3) ?
C15 N1 H1A 2_656 . 109.2 ?
C7 N1 H1A . . 109.2 ?
Cu1 N1 H1A . . 109.2 ?
O2 N2 O3 . . 124.2(5) ?
O2 N2 C12 . . 118.9(6) ?
O3 N2 C12 . . 116.8(5) ?
Cu1 O1 H1 . . 125.0(18) ?
C14 O5 Cu1 . . 115.1(2) ?
C4 O7 H7 . . 109.5 ?
O6 S1 C17 . . 105.5(3) ?
O6 S1 C18 . . 105.7(3) ?
C17 S1 C18 . . 97.1(3) ?
C2 C1 C6 . . 117.3(5) ?
C2 C1 C16 . . 122.6(5) ?
C6 C1 C16 . . 120.1(5) ?
C1 C2 C3 . . 121.5(5) ?
C1 C2 H2 . . 119.3 ?
C3 C2 H2 . . 119.3 ?
C4 C3 C2 . . 119.8(5) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
O7 C4 C5 . . 122.6(5) ?
O7 C4 C3 . . 117.6(5) ?
C5 C4 C3 . . 119.7(5) ?
C4 C5 C6 . . 119.7(5) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C5 C6 C1 . . 121.9(5) ?
C5 C6 H6 . . 119.0 ?
C1 C6 H6 . . 119.0 ?
N1 C7 C9 . . 113.1(4) ?
N1 C7 H7A . . 109.0 ?
C9 C7 H7A . . 109.0 ?
N1 C7 H7B . . 109.0 ?
C9 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C9 C8 C13 . . 120.7(5) ?
C9 C8 H8 . . 119.6 ?
C13 C8 H8 . . 119.6 ?
C8 C9 C10 . . 118.9(5) ?
C8 C9 C7 . . 120.9(4) ?
C10 C9 C7 . . 120.2(5) ?
C11 C10 C9 . . 121.5(5) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C12 C11 C10 . . 118.1(5) ?
C12 C11 H11 . . 121.0 ?
C10 C11 H11 . . 121.0 ?
C11 C12 C13 . . 122.1(5) ?
C11 C12 N2 . . 118.6(5) ?
C13 C12 N2 . . 119.3(5) ?
C12 C13 C8 . . 118.7(5) ?
C12 C13 H13 . . 120.7 ?
C8 C13 H13 . . 120.7 ?
O4 C14 O5 . . 124.6(4) ?
O4 C14 C15 . . 117.8(4) ?
O5 C14 C15 . . 117.5(3) ?
N1 C15 C14 2_656 . 109.6(3) ?
N1 C15 C16 2_656 . 110.0(4) ?
C14 C15 C16 . . 111.5(4) ?
N1 C15 H15 2_656 . 108.6 ?
C14 C15 H15 . . 108.6 ?
C16 C15 H15 . . 108.6 ?
C1 C16 C15 . . 110.6(4) ?
C1 C16 H16B . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C1 C16 H16A . . 109.5 ?
C15 C16 H16A . . 109.5 ?
H16B C16 H16A . . 108.1 ?
S1 C17 H17A . . 109.5 ?
S1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
S1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
S1 C18 H18A . . 109.5 ?
S1 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
S1 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1014838'
_audit_update_record             
;
2014-07-18 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(HTyrNO2)2(H2O)].2CH3OH'
_chemical_formula_moiety         'C32 H32 N4 O11 Cu, 2(C H4 O)'
_chemical_formula_sum            'C34 H40 Cu N4 O13'
_chemical_formula_iupac          ?
_chemical_formula_weight         776.24
_chemical_absolute_configuration ?

_chemical_melting_point          ?

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

_cell_length_a                   11.8045(11)
_cell_length_b                   11.4224(10)
_cell_length_c                   13.8492(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.143(6)
_cell_angle_gamma                90
_cell_volume                     1843.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3626
_cell_measurement_theta_min      2.3233
_cell_measurement_theta_max      21.8880
_cell_measurement_temperature    260.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810

_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      260.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15848
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_full        25.23
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16

_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.
;

_reflns_number_total             6632
_reflns_number_gt                5296
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1157
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_number_reflns         6632
_refine_ls_number_parameters     461
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0568P)²+0.0192P]
where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 2091 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.023(8)

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       ?
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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 -0.00829(5) 0.74776(6) 0.87237(5) 0.0324(2) Uani d . . D 1 . .
N N1 -0.1352(4) 0.7770(4) 0.7592(3) 0.0333(13) Uani d . . . 1 . .
H H1 -0.1008 0.8215 0.7108 0.04 Uiso calc U . R 1 . .
N N2 0.1503(4) 0.7221(4) 0.9515(3) 0.0317(13) Uani d . . . 1 . .
H H2 0.1894 0.6605 0.9201 0.038 Uiso calc U . R 1 . .
N N3 0.5836(6) 0.6637(11) 1.2972(7) 0.095(3) Uani d . . . 1 . .
N N4 -0.5045(7) 1.0397(8) 0.4451(6) 0.071(2) Uani d . . . 1 . .
O O1 0.6566(5) 0.5253(6) 0.8969(5) 0.0842(19) Uani d . . . 1 . .
H H1A 0.7034 0.5401 0.9457 0.126 Uiso calc U . R 1 . .
O O2 0.1662(4) 1.0357(4) 0.9549(4) 0.0555(13) Uani d . . . 1 . .
O O3 0.0228(4) 0.9135(4) 0.9010(3) 0.0413(11) Uani d . . . 1 . .
O O4 0.6072(7) 0.7311(12) 1.3609(7) 0.166(5) Uani d . . . 1 . .
O O5 0.6504(6) 0.5893(10) 1.2792(7) 0.152(4) Uani d . . . 1 . .
O O6 0.2020(4) 0.8321(6) 0.4430(4) 0.0749(17) Uani d . . . 1 . .
H H6 0.1839 0.8855 0.4041 0.112 Uiso calc U . R 1 . .
O O7 -0.1163(4) 0.4631(4) 0.7245(3) 0.0464(11) Uani d . . . 1 . .
O O8 -0.0236(4) 0.5864(4) 0.8317(3) 0.0412(11) Uani d . . . 1 . .
O O9 -0.5920(6) 0.9917(7) 0.4093(5) 0.095(2) Uani d . . . 1 . .
O O10 -0.4660(9) 1.1244(8) 0.4080(6) 0.128(3) Uani d . . . 1 . .
O O11 -0.1200(3) 0.7465(5) 0.9855(3) 0.0455(9) Uani d . . D 1 . .
O O12 0.1527(5) 0.4331(5) 0.8930(4) 0.0703(16) Uiso d . . . 1 . .
H H12A 0.0824 0.4311 0.8848 0.105 Uiso calc U . R 1 . .
O O13 0.0282(8) -0.0540(10) 0.6807(8) 0.146(3) Uiso d . . . 1 . .
H H13A 0.0857 -0.0945 0.6956 0.219 Uiso calc U . R 1 . .
C C1 0.4713(6) 0.6673(8) 1.2343(6) 0.0547(19) Uani d . . . 1 . .
C C2 0.3928(6) 0.7491(10) 1.2543(5) 0.0652(19) Uani d . . . 1 . .
H H2A 0.4109 0.8011 1.3061 0.078 Uiso calc U . R 1 . .
C C3 0.2868(5) 0.7523(8) 1.1959(4) 0.0537(16) Uani d . . . 1 . .
H H3 0.2326 0.8065 1.2094 0.064 Uiso calc U . R 1 . .
C C4 0.2594(5) 0.6774(6) 1.1183(5) 0.0395(15) Uani d . . . 1 . .
C C5 0.3396(6) 0.5951(6) 1.0999(5) 0.0480(17) Uani d . . . 1 . .
H H5 0.3219 0.5433 1.0479 0.058 Uiso calc U . R 1 . .
C C6 0.4460(6) 0.5897(7) 1.1588(6) 0.059(2) Uani d . . . 1 . .
H H6A 0.4996 0.534 1.147 0.071 Uiso calc U . R 1 . .
C C7 0.1436(5) 0.6859(6) 1.0539(5) 0.0421(16) Uani d . . . 1 . .
H H7A 0.1058 0.6104 1.0527 0.05 Uiso calc U . R 1 . .
H H7B 0.0967 0.742 1.0824 0.05 Uiso calc U . R 1 . .
C C8 0.2124(5) 0.8336(5) 0.9459(4) 0.0352(14) Uani d . . . 1 . .
H H8 0.2676 0.8446 1.006 0.042 Uiso calc U . R 1 . .
C C9 0.1262(5) 0.9360(6) 0.9335(5) 0.0378(15) Uani d . . . 1 . .
C C10 0.2763(5) 0.8346(6) 0.8568(5) 0.0449(16) Uani d . . . 1 . .
H H10A 0.2235 0.8116 0.799 0.054 Uiso calc U . R 1 . .
H H10B 0.3019 0.9137 0.8466 0.054 Uiso calc U . R 1 . .
C C11 0.3782(4) 0.7540(8) 0.8691(4) 0.0431(14) Uani d . . . 1 . .
C C12 0.4740(5) 0.7743(6) 0.9385(5) 0.0500(19) Uani d . . . 1 . .
H H12 0.4754 0.8396 0.9787 0.06 Uiso calc U . R 1 . .
C C13 0.5687(6) 0.6994(6) 0.9498(5) 0.0506(18) Uani d . . . 1 . .
H H13 0.6329 0.7157 0.9961 0.061 Uiso calc U . R 1 . .
C C14 0.5663(6) 0.6007(7) 0.8915(6) 0.0536(19) Uani d . . . 1 . .
C C15 0.4712(6) 0.5783(7) 0.8236(6) 0.068(2) Uani d . . . 1 . .
H H15 0.4688 0.5122 0.7841 0.082 Uiso calc U . R 1 . .
C C16 0.3780(6) 0.6546(7) 0.8136(5) 0.059(2) Uani d . . . 1 . .
H H16 0.3136 0.6376 0.7678 0.07 Uiso calc U . R 1 . .
C C17 0.1071(6) 0.7953(6) 0.4804(5) 0.0511(19) Uani d . . . 1 . .
C C18 -0.0014(7) 0.8349(7) 0.4459(5) 0.061(2) Uani d . . . 1 . .
H H18 -0.0135 0.8884 0.3948 0.073 Uiso calc U . R 1 . .
C C19 -0.0938(6) 0.7942(6) 0.4882(5) 0.0511(19) Uani d . . . 1 . .
H H19 -0.1666 0.8239 0.4658 0.061 Uiso calc U . R 1 . .
C C20 -0.0814(5) 0.7131(5) 0.5609(4) 0.0385(16) Uani d . . . 1 . .
C C21 0.0296(6) 0.6745(7) 0.5944(5) 0.057(2) Uani d . . . 1 . .
H H21 0.0414 0.6182 0.6434 0.068 Uiso calc U . R 1 . .
C C22 0.1246(6) 0.7187(7) 0.5560(5) 0.059(2) Uani d . . . 1 . .
H H22 0.1985 0.6954 0.5822 0.07 Uiso calc U . R 1 . .
C C23 -0.1849(5) 0.6671(6) 0.5998(4) 0.0431(16) Uani d . . . 1 . .
H H23A -0.2009 0.5886 0.5744 0.052 Uiso calc U . R 1 . .
H H23B -0.2503 0.7156 0.5743 0.052 Uiso calc U . R 1 . .
C C24 -0.1749(5) 0.6627(5) 0.7112(4) 0.0343(14) Uani d . . . 1 . .
H H24 -0.2525 0.6489 0.7255 0.041 Uiso calc U . R 1 . .
C C25 -0.1011(5) 0.5623(6) 0.7573(4) 0.0356(14) Uani d . . . 1 . .
C C26 -0.2297(5) 0.8518(6) 0.7861(5) 0.0422(16) Uani d . . . 1 . .
H H26A -0.2764 0.805 0.823 0.051 Uiso calc U . R 1 . .
H H26B -0.1962 0.9149 0.8281 0.051 Uiso calc U . R 1 . .
C C27 -0.3047(5) 0.9027(5) 0.6994(5) 0.0369(15) Uani d . . . 1 . .
C C28 -0.4133(5) 0.8571(6) 0.6654(5) 0.0469(17) Uani d . . . 1 . .
H H28 -0.4415 0.7959 0.6989 0.056 Uiso calc U . R 1 . .
C C29 -0.4793(6) 0.9021(8) 0.5823(6) 0.054(2) Uani d . . . 1 . .
H H29 -0.5512 0.8708 0.559 0.065 Uiso calc U . R 1 . .
C C30 -0.4373(6) 0.9934(7) 0.5349(5) 0.0489(18) Uani d . . . 1 . .
C C31 -0.3328(6) 1.0437(7) 0.5677(6) 0.058(2) Uani d . . . 1 . .
H H31 -0.3071 1.1076 0.5357 0.07 Uiso calc U . R 1 . .
C C32 -0.2669(5) 0.9968(7) 0.6497(5) 0.0521(18) Uani d . . . 1 . .
H H32 -0.1953 1.0291 0.6723 0.063 Uiso calc U . R 1 . .
C C33 0.1924(9) 0.3807(9) 0.8118(7) 0.094(3) Uiso d . . . 1 . .
H H33B 0.1939 0.4382 0.7614 0.141 Uiso calc U . R 1 . .
H H33A 0.1419 0.318 0.787 0.141 Uiso calc U . R 1 . .
H H33C 0.2684 0.3505 0.8318 0.141 Uiso calc U . R 1 . .
C C34 0.0576(11) 0.0620(13) 0.6914(9) 0.127(4) Uiso d . . . 1 . .
H H34C 0.0188 0.0966 0.7402 0.19 Uiso calc U . R 1 . .
H H34A 0.0356 0.1018 0.6303 0.19 Uiso calc U . R 1 . .
H H34B 0.1391 0.0688 0.7112 0.19 Uiso calc U . R 1 . .
H H11A -0.113(10) 0.687(5) 1.022(6) 0.19 Uiso d U . D 1 . .
H H11B -0.117(11) 0.808(5) 1.020(6) 0.19 Uiso d U . D 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O8 . 1.928(4) ?
Cu1 O3 . 1.956(4) ?
Cu1 N1 . 2.017(5) ?
Cu1 N2 . 2.034(5) ?
Cu1 O11 . 2.201(4) ?
N1 C26 . 1.497(7) ?
N1 C24 . 1.506(7) ?
N1 H1 . 0.98 ?
N2 C8 . 1.478(7) ?
N2 C7 . 1.492(7) ?
N2 H2 . 0.98 ?
N3 O4 . 1.171(12) ?
N3 O5 . 1.212(12) ?
N3 C1 . 1.466(10) ?
N4 O9 . 1.204(9) ?
N4 O10 . 1.216(11) ?
N4 C30 . 1.464(10) ?
O1 C14 . 1.363(8) ?
O1 H1A . 0.82 ?
O2 C9 . 1.250(7) ?
O3 C9 . 1.259(7) ?
O6 C17 . 1.372(8) ?
O6 H6 . 0.82 ?
O7 C25 . 1.223(7) ?
O8 C25 . 1.294(7) ?
O11 H11A . 0.848(10) ?
O11 H11B . 0.850(10) ?
O12 C33 . 1.419(10) ?
O12 H12A . 0.82 ?
O13 C34 . 1.372(14) ?
O13 H13A . 0.82 ?
C1 C6 . 1.367(11) ?
C1 C2 . 1.375(12) ?
C2 C3 . 1.379(9) ?
C2 H2A . 0.93 ?
C3 C4 . 1.371(10) ?
C3 H3 . 0.93 ?
C4 C5 . 1.386(9) ?
C4 C7 . 1.512(9) ?
C5 C6 . 1.387(10) ?
C5 H5 . 0.93 ?
C6 H6A . 0.93 ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.542(8) ?
C8 C10 . 1.545(8) ?
C8 H8 . 0.98 ?
C10 C11 . 1.502(9) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C16 . 1.371(11) ?
C11 C12 . 1.382(9) ?
C12 C13 . 1.397(9) ?
C12 H12 . 0.93 ?
C13 C14 . 1.385(10) ?
C13 H13 . 0.93 ?
C14 C15 . 1.369(11) ?
C15 C16 . 1.393(10) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 C22 . 1.355(9) ?
C17 C18 . 1.371(10) ?
C18 C19 . 1.396(10) ?
C18 H18 . 0.93 ?
C19 C20 . 1.359(9) ?
C19 H19 . 0.93 ?
C20 C21 . 1.390(9) ?
C20 C23 . 1.506(9) ?
C21 C22 . 1.408(10) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?
C23 C24 . 1.529(8) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.519(9) ?
C24 H24 . 0.98 ?
C26 C27 . 1.492(9) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C27 C32 . 1.387(9) ?
C27 C28 . 1.395(8) ?
C28 C29 . 1.383(10) ?
C28 H28 . 0.93 ?
C29 C30 . 1.366(12) ?
C29 H29 . 0.93 ?
C30 C31 . 1.372(10) ?
C31 C32 . 1.378(10) ?
C31 H31 . 0.93 ?
C32 H32 . 0.93 ?
C33 H33B . 0.96 ?
C33 H33A . 0.96 ?
C33 H33C . 0.96 ?
C34 H34C . 0.96 ?
C34 H34A . 0.96 ?
C34 H34B . 0.96 ?

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
O8 Cu1 O3 . . 171.96(18) ?
O8 Cu1 N1 . . 84.72(19) ?
O3 Cu1 N1 . . 95.13(18) ?
O8 Cu1 N2 . . 93.14(19) ?
O3 Cu1 N2 . . 84.47(18) ?
N1 Cu1 N2 . . 161.61(17) ?
O8 Cu1 O11 . . 99.4(2) ?
O3 Cu1 O11 . . 88.7(2) ?
N1 Cu1 O11 . . 95.67(17) ?
N2 Cu1 O11 . . 102.69(17) ?
C26 N1 C24 . . 114.4(4) ?
C26 N1 Cu1 . . 113.1(4) ?
C24 N1 Cu1 . . 109.9(3) ?
C26 N1 H1 . . 106.3 ?
C24 N1 H1 . . 106.3 ?
Cu1 N1 H1 . . 106.3 ?
C8 N2 C7 . . 113.0(5) ?
C8 N2 Cu1 . . 105.6(3) ?
C7 N2 Cu1 . . 111.6(3) ?
C8 N2 H2 . . 108.8 ?
C7 N2 H2 . . 108.8 ?
Cu1 N2 H2 . . 108.8 ?
O4 N3 O5 . . 122.1(9) ?
O4 N3 C1 . . 120.9(10) ?
O5 N3 C1 . . 117.0(10) ?
O9 N4 O10 . . 122.8(9) ?
O9 N4 C30 . . 119.9(10) ?
O10 N4 C30 . . 117.3(9) ?
C14 O1 H1A . . 109.5 ?
C9 O3 Cu1 . . 114.2(4) ?
C17 O6 H6 . . 109.5 ?
C25 O8 Cu1 . . 117.2(4) ?
Cu1 O11 H11A . . 115.(4) ?
Cu1 O11 H11B . . 115.(5) ?
H11A O11 H11B . . 110.(3) ?
C33 O12 H12A . . 109.5 ?
C34 O13 H13A . . 109.5 ?
C6 C1 C2 . . 121.5(6) ?
C6 C1 N3 . . 120.2(8) ?
C2 C1 N3 . . 118.3(8) ?
C1 C2 C3 . . 118.5(8) ?
C1 C2 H2A . . 120.7 ?
C3 C2 H2A . . 120.7 ?
C4 C3 C2 . . 121.5(8) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C3 C4 C5 . . 118.9(6) ?
C3 C4 C7 . . 120.1(6) ?
C5 C4 C7 . . 121.0(6) ?
C4 C5 C6 . . 120.2(7) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C1 C6 C5 . . 119.3(7) ?
C1 C6 H6A . . 120.4 ?
C5 C6 H6A . . 120.4 ?
N2 C7 C4 . . 113.5(5) ?
N2 C7 H7A . . 108.9 ?
C4 C7 H7A . . 108.9 ?
N2 C7 H7B . . 108.9 ?
C4 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.7 ?
N2 C8 C9 . . 109.6(4) ?
N2 C8 C10 . . 111.0(5) ?
C9 C8 C10 . . 107.7(5) ?
N2 C8 H8 . . 109.5 ?
C9 C8 H8 . . 109.5 ?
C10 C8 H8 . . 109.5 ?
O2 C9 O3 . . 125.4(6) ?
O2 C9 C8 . . 116.5(5) ?
O3 C9 C8 . . 118.0(6) ?
C11 C10 C8 . . 112.9(5) ?
C11 C10 H10A . . 109.0 ?
C8 C10 H10A . . 109.0 ?
C11 C10 H10B . . 109.0 ?
C8 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C16 C11 C12 . . 117.2(6) ?
C16 C11 C10 . . 120.9(6) ?
C12 C11 C10 . . 121.9(7) ?
C11 C12 C13 . . 121.8(7) ?
C11 C12 H12 . . 119.1 ?
C13 C12 H12 . . 119.1 ?
C14 C13 C12 . . 119.4(7) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
O1 C14 C15 . . 117.9(7) ?
O1 C14 C13 . . 122.6(7) ?
C15 C14 C13 . . 119.4(7) ?
C14 C15 C16 . . 120.0(8) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C11 C16 C15 . . 122.1(7) ?
C11 C16 H16 . . 118.9 ?
C15 C16 H16 . . 118.9 ?
C22 C17 C18 . . 120.0(7) ?
C22 C17 O6 . . 117.2(6) ?
C18 C17 O6 . . 122.8(6) ?
C17 C18 C19 . . 119.6(7) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
C20 C19 C18 . . 122.5(6) ?
C20 C19 H19 . . 118.7 ?
C18 C19 H19 . . 118.7 ?
C19 C20 C21 . . 116.6(6) ?
C19 C20 C23 . . 120.3(6) ?
C21 C20 C23 . . 123.0(6) ?
C20 C21 C22 . . 121.7(6) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
C17 C22 C21 . . 119.4(6) ?
C17 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
C20 C23 C24 . . 115.8(5) ?
C20 C23 H23A . . 108.3 ?
C24 C23 H23A . . 108.3 ?
C20 C23 H23B . . 108.3 ?
C24 C23 H23B . . 108.3 ?
H23A C23 H23B . . 107.4 ?
N1 C24 C25 . . 110.6(5) ?
N1 C24 C23 . . 112.7(5) ?
C25 C24 C23 . . 113.3(5) ?
N1 C24 H24 . . 106.6 ?
C25 C24 H24 . . 106.6 ?
C23 C24 H24 . . 106.6 ?
O7 C25 O8 . . 122.5(6) ?
O7 C25 C24 . . 120.2(6) ?
O8 C25 C24 . . 117.4(5) ?
C27 C26 N1 . . 113.1(5) ?
C27 C26 H26A . . 109.0 ?
N1 C26 H26A . . 109.0 ?
C27 C26 H26B . . 109.0 ?
N1 C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
C32 C27 C28 . . 118.2(6) ?
C32 C27 C26 . . 120.4(6) ?
C28 C27 C26 . . 121.5(6) ?
C29 C28 C27 . . 120.6(7) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C30 C29 C28 . . 118.9(7) ?
C30 C29 H29 . . 120.5 ?
C28 C29 H29 . . 120.5 ?
C29 C30 C31 . . 122.5(7) ?
C29 C30 N4 . . 119.7(8) ?
C31 C30 N4 . . 117.9(8) ?
C30 C31 C32 . . 118.0(7) ?
C30 C31 H31 . . 121.0 ?
C32 C31 H31 . . 121.0 ?
C31 C32 C27 . . 121.8(6) ?
C31 C32 H32 . . 119.1 ?
C27 C32 H32 . . 119.1 ?
O12 C33 H33B . . 109.5 ?
O12 C33 H33A . . 109.5 ?
H33B C33 H33A . . 109.5 ?
O12 C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
O13 C34 H34C . . 109.5 ?
O13 C34 H34A . . 109.5 ?
H34C C34 H34A . . 109.5 ?
O13 C34 H34B . . 109.5 ?
H34C C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?


#===END

