# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_mo_zheng1_0m

_database_code_depnum_ccdc_archive 'CCDC 1406066'
#Added by publCIF



_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H13 N O3'
_chemical_formula_sum            'C16 H13 N O3'
_chemical_formula_weight         267.27

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   7.2317(5)
_cell_length_b                   11.2958(7)
_cell_length_c                   32.232(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2633.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9150
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.47

_exptl_crystal_description       rhomb
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.286
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28779
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.263
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3046
_reflns_number_gt                2637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0487P)²+0.9530P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3046
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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_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
O1 O 0.26118(14) 0.83692(9) 0.46230(3) 0.0381(2) Uani 1 1 d . . . . .
O2 O 0.15718(13) 0.84781(9) 0.38131(3) 0.0365(2) Uani 1 1 d . . . . .
O3 O 0.83849(15) 0.41022(9) 0.36831(3) 0.0404(3) Uani 1 1 d . . . . .
N1 N 0.61742(13) 0.55217(8) 0.35455(3) 0.0211(2) Uani 1 1 d . . . . .
C1 C 0.33914(16) 0.77328(10) 0.43742(4) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.28016(15) 0.77910(10) 0.39087(4) 0.0235(2) Uani 1 1 d . . . . .
C3 C 0.37286(15) 0.70152(10) 0.36221(3) 0.0222(2) Uani 1 1 d . . . . .
H3 H 0.3388 0.7002 0.3338 0.027 Uiso 1 1 calc R U . . .
C4 C 0.50880(15) 0.63077(9) 0.37646(3) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.56767(15) 0.62510(9) 0.42015(3) 0.0190(2) Uani 1 1 d . . . . .
C6 C 0.48679(16) 0.69160(10) 0.44928(3) 0.0222(2) Uani 1 1 d . . . . .
H6 H 0.5249 0.6858 0.4774 0.027 Uiso 1 1 calc R U . . .
C7 C 0.73788(17) 0.48843(10) 0.38019(4) 0.0253(2) Uani 1 1 d . . . . .
C8 C 0.72563(16) 0.53935(9) 0.42405(3) 0.0216(2) Uani 1 1 d . . . . .
C9 C 0.69084(18) 0.44270(10) 0.45635(4) 0.0271(3) Uani 1 1 d . . . . .
H9A H 0.6862 0.4783 0.4841 0.041 Uiso 1 1 calc R U . . .
H9B H 0.7911 0.3844 0.4553 0.041 Uiso 1 1 calc R U . . .
H9C H 0.5729 0.4035 0.4504 0.041 Uiso 1 1 calc R U . . .
C10 C 0.90842(17) 0.60500(12) 0.43278(4) 0.0317(3) Uani 1 1 d . . . . .
H10A H 0.9246 0.6686 0.4124 0.048 Uiso 1 1 calc R U . . .
H10B H 1.0119 0.5493 0.4307 0.048 Uiso 1 1 calc R U . . .
H10C H 0.9050 0.6388 0.4608 0.048 Uiso 1 1 calc R U . . .
C11 C 0.61287(15) 0.54029(10) 0.31022(3) 0.0223(2) Uani 1 1 d . . . . .
C12 C 0.65372(16) 0.63877(11) 0.28631(4) 0.0253(2) Uani 1 1 d . . . . .
H12 H 0.6845 0.7119 0.2991 0.030 Uiso 1 1 calc R U . . .
C13 C 0.64916(18) 0.62938(12) 0.24336(4) 0.0314(3) Uani 1 1 d . . . . .
H13 H 0.6751 0.6967 0.2267 0.038 Uiso 1 1 calc R U . . .
C14 C 0.60709(18) 0.52252(13) 0.22476(4) 0.0337(3) Uani 1 1 d . . . . .
H14 H 0.6050 0.5162 0.1954 0.040 Uiso 1 1 calc R U . . .
C15 C 0.56798(19) 0.42460(12) 0.24915(4) 0.0343(3) Uani 1 1 d . . . . .
H15 H 0.5399 0.3511 0.2363 0.041 Uiso 1 1 calc R U . . .
C16 C 0.56940(17) 0.43276(11) 0.29221(4) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.5411 0.3658 0.3089 0.034 Uiso 1 1 calc R U . . .


_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
O1 C1 1.2156(14) . ?
O2 C2 1.2200(14) . ?
O3 C7 1.2069(15) . ?
N1 C4 1.3800(14) . ?
N1 C7 1.4003(15) . ?
N1 C11 1.4352(14) . ?
C1 C6 1.4620(16) . ?
C1 C2 1.5610(16) . ?
C2 C3 1.4390(15) . ?
C3 C4 1.3476(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.4724(15) . ?
C5 C6 1.3371(15) . ?
C5 C8 1.5030(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.5289(15) . ?
C8 C9 1.5293(15) . ?
C8 C10 1.5415(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.3826(16) . ?
C11 C12 1.3853(16) . ?
C12 C13 1.3886(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3818(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3908(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C4 N1 C7 112.50(9) . . ?
C4 N1 C11 123.83(9) . . ?
C7 N1 C11 123.63(9) . . ?
O1 C1 C6 122.64(11) . . ?
O1 C1 C2 118.84(10) . . ?
C6 C1 C2 118.52(10) . . ?
O2 C2 C3 124.39(11) . . ?
O2 C2 C1 117.95(10) . . ?
C3 C2 C1 117.65(10) . . ?
C4 C3 C2 118.83(10) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 N1 128.48(10) . . ?
C3 C4 C5 124.24(10) . . ?
N1 C4 C5 107.28(9) . . ?
C6 C5 C4 121.37(10) . . ?
C6 C5 C8 129.47(10) . . ?
C4 C5 C8 109.14(9) . . ?
C5 C6 C1 119.37(10) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O3 C7 N1 124.34(11) . . ?
O3 C7 C8 127.15(11) . . ?
N1 C7 C8 108.44(9) . . ?
C5 C8 C7 102.06(9) . . ?
C5 C8 C9 113.08(9) . . ?
C7 C8 C9 111.74(9) . . ?
C5 C8 C10 110.92(9) . . ?
C7 C8 C10 107.45(10) . . ?
C9 C8 C10 111.12(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.35(11) . . ?
C16 C11 N1 120.36(10) . . ?
C12 C11 N1 118.29(10) . . ?
C11 C12 C13 119.23(11) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.30(12) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.73(12) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.77(12) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.62(12) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?

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 C1 C2 O2 -0.03(17) . . . . ?
C6 C1 C2 O2 -179.79(11) . . . . ?
O1 C1 C2 C3 -179.09(11) . . . . ?
C6 C1 C2 C3 1.15(15) . . . . ?
O2 C2 C3 C4 179.00(12) . . . . ?
C1 C2 C3 C4 -2.01(16) . . . . ?
C2 C3 C4 N1 -178.55(10) . . . . ?
C2 C3 C4 C5 1.42(17) . . . . ?
C7 N1 C4 C3 -176.48(11) . . . . ?
C11 N1 C4 C3 5.85(18) . . . . ?
C7 N1 C4 C5 3.54(12) . . . . ?
C11 N1 C4 C5 -174.13(9) . . . . ?
C3 C4 C5 C6 0.25(17) . . . . ?
N1 C4 C5 C6 -179.78(10) . . . . ?
C3 C4 C5 C8 -178.39(10) . . . . ?
N1 C4 C5 C8 1.58(12) . . . . ?
C4 C5 C6 C1 -1.14(16) . . . . ?
C8 C5 C6 C1 177.19(11) . . . . ?
O1 C1 C6 C5 -179.32(11) . . . . ?
C2 C1 C6 C5 0.43(16) . . . . ?
C4 N1 C7 O3 175.70(12) . . . . ?
C11 N1 C7 O3 -6.63(19) . . . . ?
C4 N1 C7 C8 -7.18(13) . . . . ?
C11 N1 C7 C8 170.50(10) . . . . ?
C6 C5 C8 C7 176.09(11) . . . . ?
C4 C5 C8 C7 -5.41(11) . . . . ?
C6 C5 C8 C9 55.91(16) . . . . ?
C4 C5 C8 C9 -125.60(10) . . . . ?
C6 C5 C8 C10 -69.70(15) . . . . ?
C4 C5 C8 C10 108.79(10) . . . . ?
O3 C7 C8 C5 -175.52(13) . . . . ?
N1 C7 C8 C5 7.45(12) . . . . ?
O3 C7 C8 C9 -54.40(17) . . . . ?
N1 C7 C8 C9 128.57(10) . . . . ?
O3 C7 C8 C10 67.74(16) . . . . ?
N1 C7 C8 C10 -109.29(11) . . . . ?
C4 N1 C11 C16 -121.03(12) . . . . ?
C7 N1 C11 C16 61.55(15) . . . . ?
C4 N1 C11 C12 59.23(15) . . . . ?
C7 N1 C11 C12 -118.19(12) . . . . ?
C16 C11 C12 C13 0.61(18) . . . . ?
N1 C11 C12 C13 -179.66(10) . . . . ?
C11 C12 C13 C14 -0.98(18) . . . . ?
C12 C13 C14 C15 0.48(19) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C12 C11 C16 C15 0.26(18) . . . . ?
N1 C11 C16 C15 -179.47(11) . . . . ?
C14 C15 C16 C11 -0.78(19) . . . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-2




####################################################################### 
# 
# 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_cu_zheng2_0m
_database_code_depnum_ccdc_archive 'CCDC 1406067'
#Added by publCIF



_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 N O3'
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.792(3)
_cell_length_b                   23.556(9)
_cell_length_c                   11.041(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.83(3)
_cell_angle_gamma                90
_cell_volume                     1378.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rhomb
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19027
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         68.056
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2508
_reflns_number_gt                2154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0494P)²+0.5445P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2508
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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_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
O1 O 0.8453(2) 0.98011(5) 0.59707(12) 0.0439(4) Uani 1 1 d . . . . .
O2 O 1.1797(2) 0.89088(5) 0.71831(11) 0.0415(3) Uani 1 1 d . . . . .
O3 O 0.3195(2) 0.77515(4) 0.09946(10) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.4053(2) 0.85579(5) 0.22899(12) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.8232(3) 0.93681(7) 0.53064(15) 0.0294(4) Uani 1 1 d . . . . .
C2 C 1.0317(3) 0.89261(7) 0.57582(15) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.9878(3) 0.83743(6) 0.50874(15) 0.0263(3) Uani 1 1 d . . . . .
H3 H 1.1075 0.8077 0.5429 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7787(3) 0.82928(6) 0.39932(14) 0.0227(3) Uani 1 1 d . . . . .
C5 C 0.5921(3) 0.87486(6) 0.34783(14) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.6079(3) 0.92565(6) 0.40837(15) 0.0268(3) Uani 1 1 d . . . . .
H6 H 0.4796 0.9534 0.3710 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2937(3) 0.91477(8) 0.63925(17) 0.0380(4) Uani 1 1 d . . . . .
H7A H 1.4288 0.8928 0.6275 0.046 Uiso 1 1 calc R U . . .
H7B H 1.3172 0.9565 0.6426 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6895(3) 0.77763(6) 0.31131(14) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.4525(3) 0.80025(6) 0.19909(14) 0.0236(3) Uani 1 1 d . . . . .
C10 C 0.8791(3) 0.75601(7) 0.25724(17) 0.0323(4) Uani 1 1 d . . . . .
H10A H 0.9267 0.7872 0.2132 0.049 Uiso 1 1 calc R U . . .
H10B H 0.8019 0.7254 0.1935 0.049 Uiso 1 1 calc R U . . .
H10C H 1.0298 0.7416 0.3304 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6123(3) 0.72894(7) 0.38074(16) 0.0317(4) Uani 1 1 d . . . . .
H11A H 0.7636 0.7126 0.4502 0.048 Uiso 1 1 calc R U . . .
H11B H 0.5238 0.6995 0.3158 0.048 Uiso 1 1 calc R U . . .
H11C H 0.5005 0.7437 0.4203 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1870(3) 0.88777(6) 0.14502(14) 0.0235(3) Uani 1 1 d . . . . .
C13 C 0.0258(3) 0.91019(6) 0.19762(16) 0.0277(4) Uani 1 1 d . . . . .
H13 H 0.0623 0.9059 0.2891 0.033 Uiso 1 1 calc R U . . .
C14 C -0.1902(3) 0.93902(7) 0.11449(17) 0.0337(4) Uani 1 1 d . . . . .
H14 H -0.3018 0.9547 0.1493 0.040 Uiso 1 1 calc R U . . .
C15 C -0.2424(3) 0.94483(7) -0.01864(17) 0.0359(4) Uani 1 1 d . . . . .
H15 H -0.3917 0.9638 -0.0753 0.043 Uiso 1 1 calc R U . . .
C16 C -0.0780(3) 0.92311(7) -0.06995(16) 0.0342(4) Uani 1 1 d . . . . .
H16 H -0.1134 0.9280 -0.1612 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1381(3) 0.89429(7) 0.01169(15) 0.0279(4) Uani 1 1 d . . . . .
H17 H 0.2509 0.8792 -0.0230 0.033 Uiso 1 1 calc R U . . .


_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
O1 C1 1.2323(19) . ?
O2 C7 1.407(2) . ?
O2 C2 1.457(2) . ?
O3 C9 1.2118(18) . ?
N1 C5 1.3955(19) . ?
N1 C9 1.4032(19) . ?
N1 C12 1.4415(19) . ?
C1 C6 1.444(2) . ?
C1 C2 1.518(2) . ?
C2 C3 1.466(2) . ?
C2 C7 1.486(2) . ?
C3 C4 1.335(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.465(2) . ?
C4 C8 1.512(2) . ?
C5 C6 1.355(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(2) . ?
C8 C10 1.533(2) . ?
C8 C11 1.543(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.388(2) . ?
C12 C17 1.391(2) . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C2 62.47(11) . . ?
C5 N1 C9 111.74(12) . . ?
C5 N1 C12 125.60(12) . . ?
C9 N1 C12 122.66(12) . . ?
O1 C1 C6 123.34(15) . . ?
O1 C1 C2 119.65(15) . . ?
C6 C1 C2 117.00(13) . . ?
O2 C2 C3 115.27(13) . . ?
O2 C2 C7 57.13(11) . . ?
C3 C2 C7 119.02(14) . . ?
O2 C2 C1 114.65(13) . . ?
C3 C2 C1 119.31(14) . . ?
C7 C2 C1 116.04(14) . . ?
C4 C3 C2 119.55(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.21(14) . . ?
C3 C4 C8 130.31(14) . . ?
C5 C4 C8 109.48(13) . . ?
C6 C5 N1 128.31(14) . . ?
C6 C5 C4 124.28(14) . . ?
N1 C5 C4 107.41(13) . . ?
C5 C6 C1 118.83(14) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 C2 60.40(11) . . ?
O2 C7 H7A 117.7 . . ?
C2 C7 H7A 117.7 . . ?
O2 C7 H7B 117.7 . . ?
C2 C7 H7B 117.7 . . ?
H7A C7 H7B 114.9 . . ?
C4 C8 C9 101.68(12) . . ?
C4 C8 C10 113.89(13) . . ?
C9 C8 C10 110.52(13) . . ?
C4 C8 C11 111.80(13) . . ?
C9 C8 C11 108.46(12) . . ?
C10 C8 C11 110.10(13) . . ?
O3 C9 N1 123.75(14) . . ?
O3 C9 C8 126.88(14) . . ?
N1 C9 C8 109.36(12) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.13(14) . . ?
C13 C12 N1 119.55(14) . . ?
C17 C12 N1 119.29(14) . . ?
C12 C13 C14 119.13(15) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.06(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.42(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.16(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.08(15) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?

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
C7 O2 C2 C3 109.49(16) . . . . ?
C7 O2 C2 C1 -106.18(16) . . . . ?
O1 C1 C2 O2 27.6(2) . . . . ?
C6 C1 C2 O2 -153.41(14) . . . . ?
O1 C1 C2 C3 170.34(15) . . . . ?
C6 C1 C2 C3 -10.6(2) . . . . ?
O1 C1 C2 C7 -36.3(2) . . . . ?
C6 C1 C2 C7 142.73(16) . . . . ?
O2 C2 C3 C4 150.70(14) . . . . ?
C7 C2 C3 C4 -144.42(16) . . . . ?
C1 C2 C3 C4 8.1(2) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C4 C8 179.29(14) . . . . ?
C9 N1 C5 C6 -179.24(15) . . . . ?
C12 N1 C5 C6 0.4(2) . . . . ?
C9 N1 C5 C4 1.04(16) . . . . ?
C12 N1 C5 C4 -179.36(13) . . . . ?
C3 C4 C5 C6 -3.9(2) . . . . ?
C8 C4 C5 C6 175.83(14) . . . . ?
C3 C4 C5 N1 175.82(13) . . . . ?
C8 C4 C5 N1 -4.44(16) . . . . ?
N1 C5 C6 C1 -178.62(14) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
O1 C1 C6 C5 -174.98(16) . . . . ?
C2 C1 C6 C5 6.0(2) . . . . ?
C3 C2 C7 O2 -102.87(16) . . . . ?
C1 C2 C7 O2 103.71(15) . . . . ?
C3 C4 C8 C9 -174.61(15) . . . . ?
C5 C4 C8 C9 5.68(15) . . . . ?
C3 C4 C8 C10 -55.7(2) . . . . ?
C5 C4 C8 C10 124.56(14) . . . . ?
C3 C4 C8 C11 69.9(2) . . . . ?
C5 C4 C8 C11 -109.85(14) . . . . ?
C5 N1 C9 O3 -178.26(14) . . . . ?
C12 N1 C9 O3 2.1(2) . . . . ?
C5 N1 C9 C8 2.72(16) . . . . ?
C12 N1 C9 C8 -176.89(12) . . . . ?
C4 C8 C9 O3 175.95(15) . . . . ?
C10 C8 C9 O3 54.7(2) . . . . ?
C11 C8 C9 O3 -66.09(19) . . . . ?
C4 C8 C9 N1 -5.07(15) . . . . ?
C10 C8 C9 N1 -126.33(13) . . . . ?
C11 C8 C9 N1 112.89(14) . . . . ?
C5 N1 C12 C13 -55.0(2) . . . . ?
C9 N1 C12 C13 124.55(16) . . . . ?
C5 N1 C12 C17 126.71(16) . . . . ?
C9 N1 C12 C17 -53.7(2) . . . . ?
C17 C12 C13 C14 0.9(2) . . . . ?
N1 C12 C13 C14 -177.37(13) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C15 C16 C17 C12 -0.2(2) . . . . ?
C13 C12 C17 C16 -0.9(2) . . . . ?
N1 C12 C17 C16 177.35(13) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-2




####################################################################### 
# 
# 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_mo_zheng3_0m
_database_code_depnum_ccdc_archive 'CCDC 1406068'
#Added by publCIF



_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H19 N O5'
_chemical_formula_sum            'C18 H19 N O5'
_chemical_formula_weight         329.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1595(11)
_cell_length_b                   6.7253(7)
_cell_length_c                   11.4275(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.4130(10)
_cell_angle_gamma                90
_cell_volume                     834.25(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7344
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.55

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.624
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.363
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9793
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3808
_reflns_number_gt                3586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0504P)²+0.0916P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1542 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.1(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3808
_refine_ls_number_parameters     221
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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_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
O1 O 0.48600(12) 0.2412(2) 0.36857(13) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.96961(13) 0.6799(2) 0.31051(13) 0.0303(3) Uani 1 1 d . . . . .
O3 O 0.89571(12) 0.7849(2) 0.12059(12) 0.0298(3) Uani 1 1 d . . . . .
O4 O 0.94021(12) 0.3210(3) 0.15510(12) 0.0314(3) Uani 1 1 d . . . . .
O5 O 1.09931(11) 0.2636(2) 0.31194(12) 0.0267(3) Uani 1 1 d . . . . .
N1 N 0.59853(14) 0.4292(3) 0.26403(14) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.88533(17) 0.6956(3) 0.22270(17) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.97922(16) 0.2813(3) 0.25983(17) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.90339(16) 0.2367(3) 0.34760(16) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.9351 0.1420 0.4086 0.028 Uiso 1 1 calc R U . . .
C4 C 0.79437(15) 0.3183(3) 0.34829(15) 0.0210(4) Uani 1 1 d . . . . .
C5 C 0.72365(16) 0.4729(3) 0.26896(16) 0.0210(4) Uani 1 1 d . . . . .
C6 C 0.75732(17) 0.6289(3) 0.21169(17) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.6939 0.7026 0.1599 0.030 Uiso 1 1 calc R U . . .
C7 C 0.71204(16) 0.2471(3) 0.42894(16) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.58404(16) 0.2972(3) 0.35255(16) 0.0238(4) Uani 1 1 d . . . . .
C9 C 0.7241(2) 0.0283(4) 0.4622(2) 0.0377(5) Uani 1 1 d . . . . .
H9A H 0.7176 -0.0515 0.3892 0.057 Uiso 1 1 calc R U . . .
H9B H 0.6583 -0.0094 0.5016 0.057 Uiso 1 1 calc R U . . .
H9C H 0.8043 0.0046 0.5172 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7314(2) 0.3797(4) 0.54187(18) 0.0366(6) Uani 1 1 d . . . . .
H10A H 0.8149 0.3599 0.5913 0.055 Uiso 1 1 calc R U . . .
H10B H 0.6712 0.3440 0.5886 0.055 Uiso 1 1 calc R U . . .
H10C H 0.7204 0.5195 0.5175 0.055 Uiso 1 1 calc R U . . .
C11 C 0.49882(16) 0.5462(3) 0.19425(17) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.47330(18) 0.7287(4) 0.23831(18) 0.0317(5) Uani 1 1 d . . . . .
H12 H 0.5179 0.7723 0.3152 0.038 Uiso 1 1 calc R U . . .
C13 C 0.38161(19) 0.8484(4) 0.16923(19) 0.0333(5) Uani 1 1 d . . . . .
H13 H 0.3644 0.9750 0.1984 0.040 Uiso 1 1 calc R U . . .
C14 C 0.31570(17) 0.7824(4) 0.05805(18) 0.0306(4) Uani 1 1 d . . . . .
H14 H 0.2534 0.8640 0.0107 0.037 Uiso 1 1 calc R U . . .
C15 C 0.34052(19) 0.5984(4) 0.0161(2) 0.0344(5) Uani 1 1 d . . . . .
H15 H 0.2940 0.5528 -0.0595 0.041 Uiso 1 1 calc R U . . .
C16 C 0.43329(19) 0.4782(3) 0.08374(18) 0.0298(4) Uani 1 1 d . . . . .
H16 H 0.4510 0.3520 0.0543 0.036 Uiso 1 1 calc R U . . .
C17 C 1.01850(18) 0.8450(3) 0.11527(19) 0.0304(4) Uani 1 1 d . . . . .
H17A H 1.0589 0.9093 0.1911 0.046 Uiso 1 1 calc R U . . .
H17B H 1.0139 0.9387 0.0487 0.046 Uiso 1 1 calc R U . . .
H17C H 1.0661 0.7279 0.1024 0.046 Uiso 1 1 calc R U . . .
C18 C 1.18301(17) 0.3151(4) 0.23707(19) 0.0316(4) Uani 1 1 d . . . . .
H18A H 1.1621 0.2382 0.1622 0.047 Uiso 1 1 calc R U . . .
H18B H 1.2677 0.2846 0.2800 0.047 Uiso 1 1 calc R U . . .
H18C H 1.1760 0.4574 0.2183 0.047 Uiso 1 1 calc R U . . .


_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
O1 C8 1.210(2) . ?
O2 C1 1.210(2) . ?
O3 C1 1.341(2) . ?
O3 C17 1.444(2) . ?
O4 C2 1.205(2) . ?
O5 C2 1.340(2) . ?
O5 C18 1.448(2) . ?
N1 C8 1.383(2) . ?
N1 C5 1.415(2) . ?
N1 C11 1.443(2) . ?
C1 C6 1.474(3) . ?
C2 C3 1.485(3) . ?
C3 C4 1.336(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.481(3) . ?
C4 C7 1.522(2) . ?
C5 C6 1.336(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.518(3) . ?
C7 C8 1.529(2) . ?
C7 C10 1.542(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.381(3) . ?
C11 C16 1.382(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C1 O3 C17 115.89(14) . . ?
C2 O5 C18 115.60(15) . . ?
C8 N1 C5 112.69(15) . . ?
C8 N1 C11 123.25(15) . . ?
C5 N1 C11 122.42(15) . . ?
O2 C1 O3 123.58(17) . . ?
O2 C1 C6 126.54(18) . . ?
O3 C1 C6 109.85(15) . . ?
O4 C2 O5 123.71(17) . . ?
O4 C2 C3 125.76(16) . . ?
O5 C2 C3 110.48(16) . . ?
C4 C3 C2 125.68(17) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C3 C4 C5 129.89(16) . . ?
C3 C4 C7 123.55(17) . . ?
C5 C4 C7 106.30(15) . . ?
C6 C5 N1 122.05(16) . . ?
C6 C5 C4 132.89(16) . . ?
N1 C5 C4 105.04(15) . . ?
C5 C6 C1 125.04(17) . . ?
C5 C6 H6 117.5 . . ?
C1 C6 H6 117.5 . . ?
C9 C7 C4 115.18(17) . . ?
C9 C7 C8 111.94(17) . . ?
C4 C7 C8 101.55(15) . . ?
C9 C7 C10 111.36(18) . . ?
C4 C7 C10 109.73(16) . . ?
C8 C7 C10 106.34(16) . . ?
O1 C8 N1 124.98(17) . . ?
O1 C8 C7 127.06(18) . . ?
N1 C8 C7 107.86(15) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 121.15(18) . . ?
C12 C11 N1 118.75(17) . . ?
C16 C11 N1 120.07(18) . . ?
C11 C12 C13 119.54(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 118.7(2) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C17 O3 C1 O2 6.4(3) . . . . ?
C17 O3 C1 C6 -175.63(17) . . . . ?
C18 O5 C2 O4 6.0(3) . . . . ?
C18 O5 C2 C3 -176.43(16) . . . . ?
O4 C2 C3 C4 -34.1(3) . . . . ?
O5 C2 C3 C4 148.39(19) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C7 171.10(18) . . . . ?
C8 N1 C5 C6 -163.96(18) . . . . ?
C11 N1 C5 C6 1.9(3) . . . . ?
C8 N1 C5 C4 14.6(2) . . . . ?
C11 N1 C5 C4 -179.55(16) . . . . ?
C3 C4 C5 C6 -32.0(3) . . . . ?
C7 C4 C5 C6 153.8(2) . . . . ?
C3 C4 C5 N1 149.63(19) . . . . ?
C7 C4 C5 N1 -24.60(19) . . . . ?
N1 C5 C6 C1 173.34(18) . . . . ?
C4 C5 C6 C1 -4.8(3) . . . . ?
O2 C1 C6 C5 -31.0(3) . . . . ?
O3 C1 C6 C5 151.07(19) . . . . ?
C3 C4 C7 C9 -28.9(3) . . . . ?
C5 C4 C7 C9 145.76(17) . . . . ?
C3 C4 C7 C8 -150.09(18) . . . . ?
C5 C4 C7 C8 24.60(19) . . . . ?
C3 C4 C7 C10 97.7(2) . . . . ?
C5 C4 C7 C10 -87.64(18) . . . . ?
C5 N1 C8 O1 178.04(19) . . . . ?
C11 N1 C8 O1 12.4(3) . . . . ?
C5 N1 C8 C7 1.4(2) . . . . ?
C11 N1 C8 C7 -164.28(17) . . . . ?
C9 C7 C8 O1 43.9(3) . . . . ?
C4 C7 C8 O1 167.3(2) . . . . ?
C10 C7 C8 O1 -77.9(3) . . . . ?
C9 C7 C8 N1 -139.55(18) . . . . ?
C4 C7 C8 N1 -16.2(2) . . . . ?
C10 C7 C8 N1 98.62(18) . . . . ?
C8 N1 C11 C12 87.7(2) . . . . ?
C5 N1 C11 C12 -76.6(2) . . . . ?
C8 N1 C11 C16 -94.3(2) . . . . ?
C5 N1 C11 C16 101.4(2) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
N1 C11 C12 C13 176.63(19) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
N1 C11 C16 C15 -177.48(18) . . . . ?
C14 C15 C16 C11 0.8(3) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-2




####################################################################### 
# 
# 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_mo_Zheng4_0m
_database_code_depnum_ccdc_archive 'CCDC 1406069'
#Added by publCIF



_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 N O4'
_chemical_formula_sum            'C23 H19 N O4'
_chemical_formula_weight         373.39

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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.6287(9)
_cell_length_b                   11.5801(13)
_cell_length_c                   20.615(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1821.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4706
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.07

_exptl_crystal_description       rod
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker AXS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21640
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         27.751
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4257
_reflns_number_gt                3502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.2860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1303 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.2(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4257
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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_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
O1 O 0.9951(3) 0.62283(16) 0.25488(9) 0.0376(5) Uani 1 1 d . . . . .
O2 O 1.1356(2) 0.66529(15) 0.13564(8) 0.0295(4) Uani 1 1 d . . . . .
O3 O 0.5129(3) 1.10976(16) 0.15116(9) 0.0413(5) Uani 1 1 d . . . . .
O4 O 1.2534(2) 0.94129(13) -0.12498(7) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.7401(3) 0.98908(16) 0.12173(9) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.9319(3) 0.6989(2) 0.22133(12) 0.0249(5) Uani 1 1 d . . . . .
C2 C 1.0192(3) 0.7285(2) 0.15513(11) 0.0216(5) Uani 1 1 d . . . . .
C3 C 0.9610(3) 0.83095(19) 0.11941(11) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.8235(3) 0.89027(19) 0.14505(11) 0.0171(5) Uani 1 1 d . . . . .
C5 C 0.7292(3) 0.8565(2) 0.20500(11) 0.0193(5) Uani 1 1 d . . . . .
C6 C 0.7782(3) 0.7660(2) 0.24065(11) 0.0242(5) Uani 1 1 d . . . . .
H6 H 0.7138 0.7454 0.2783 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5771(3) 0.9376(2) 0.21557(11) 0.0210(5) Uani 1 1 d . . . . .
C8 C 0.6009(3) 1.0242(2) 0.16099(11) 0.0255(5) Uani 1 1 d . . . . .
C9 C 0.5847(3) 0.9989(2) 0.28130(11) 0.0278(6) Uani 1 1 d . . . . .
H9A H 0.4957 1.0599 0.2827 0.042 Uiso 1 1 calc R U . . .
H9B H 0.7011 1.0331 0.2873 0.042 Uiso 1 1 calc R U . . .
H9C H 0.5621 0.9430 0.3160 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3994(3) 0.8765(2) 0.20712(12) 0.0290(6) Uani 1 1 d . . . . .
H10A H 0.3958 0.8382 0.1647 0.043 Uiso 1 1 calc R U . . .
H10B H 0.3047 0.9335 0.2097 0.043 Uiso 1 1 calc R U . . .
H10C H 0.3845 0.8189 0.2415 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7871(3) 1.05378(19) 0.06453(11) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.7413(3) 1.0114(2) 0.00405(11) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.6756 0.9421 0.0002 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7926(3) 1.0717(2) -0.05063(11) 0.0241(5) Uani 1 1 d . . . . .
H13 H 0.7637 1.0428 -0.0924 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8863(3) 1.1743(2) -0.04499(12) 0.0267(6) Uani 1 1 d . . . . .
H14 H 0.9203 1.2156 -0.0827 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9296(3) 1.2158(2) 0.01592(12) 0.0267(6) Uani 1 1 d . . . . .
H15 H 0.9942 1.2856 0.0199 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8793(3) 1.1558(2) 0.07137(12) 0.0241(5) Uani 1 1 d . . . . .
H16 H 0.9078 1.1845 0.1132 0.029 Uiso 1 1 calc R U . . .
C17 C 1.0503(3) 0.85796(19) 0.05693(11) 0.0179(5) Uani 1 1 d . . . . .
C18 C 1.0124(3) 0.7938(2) 0.00121(11) 0.0212(5) Uani 1 1 d . . . . .
H18 H 0.9370 0.7287 0.0044 0.025 Uiso 1 1 calc R U . . .
C19 C 1.0824(3) 0.8232(2) -0.05831(11) 0.0216(5) Uani 1 1 d . . . . .
H19 H 1.0544 0.7791 -0.0958 0.026 Uiso 1 1 calc R U . . .
C20 C 1.1942(3) 0.9177(2) -0.06320(11) 0.0191(5) Uani 1 1 d . . . . .
C21 C 1.2386(3) 0.98048(19) -0.00859(11) 0.0207(5) Uani 1 1 d . . . . .
H21 H 1.3175 1.0437 -0.0117 0.025 Uiso 1 1 calc R U . . .
C22 C 1.1665(3) 0.9502(2) 0.05115(11) 0.0196(5) Uani 1 1 d . . . . .
H22 H 1.1972 0.9933 0.0887 0.024 Uiso 1 1 calc R U . . .
C23 C 1.3448(3) 1.0477(2) -0.13389(12) 0.0294(6) Uani 1 1 d . . . . .
H23A H 1.4523 1.0472 -0.1079 0.044 Uiso 1 1 calc R U . . .
H23B H 1.2699 1.1119 -0.1201 0.044 Uiso 1 1 calc R U . . .
H23C H 1.3749 1.0569 -0.1798 0.044 Uiso 1 1 calc R U . . .


_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
O1 C1 1.219(3) . ?
O2 C2 1.219(3) . ?
O3 C8 1.214(3) . ?
O4 C20 1.378(3) . ?
O4 C23 1.427(3) . ?
N1 C4 1.395(3) . ?
N1 C8 1.396(3) . ?
N1 C11 1.442(3) . ?
C1 C6 1.462(3) . ?
C1 C2 1.557(3) . ?
C2 C3 1.465(3) . ?
C3 C4 1.361(3) . ?
C3 C17 1.490(3) . ?
C4 C5 1.483(3) . ?
C5 C6 1.333(3) . ?
C5 C7 1.509(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.518(3) . ?
C7 C9 1.531(3) . ?
C7 C10 1.540(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.382(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C20 O4 C23 116.72(17) . . ?
C4 N1 C8 112.72(18) . . ?
C4 N1 C11 126.49(19) . . ?
C8 N1 C11 120.78(18) . . ?
O1 C1 C6 123.1(2) . . ?
O1 C1 C2 119.2(2) . . ?
C6 C1 C2 117.7(2) . . ?
O2 C2 C3 122.8(2) . . ?
O2 C2 C1 117.9(2) . . ?
C3 C2 C1 119.30(19) . . ?
C4 C3 C2 116.6(2) . . ?
C4 C3 C17 125.6(2) . . ?
C2 C3 C17 117.76(19) . . ?
C3 C4 N1 129.2(2) . . ?
C3 C4 C5 124.4(2) . . ?
N1 C4 C5 106.41(19) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 C7 128.7(2) . . ?
C4 C5 C7 109.20(19) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C5 C7 C8 102.26(18) . . ?
C5 C7 C9 112.80(19) . . ?
C8 C7 C9 110.2(2) . . ?
C5 C7 C10 111.99(19) . . ?
C8 C7 C10 109.0(2) . . ?
C9 C7 C10 110.28(19) . . ?
O3 C8 N1 124.2(2) . . ?
O3 C8 C7 126.6(2) . . ?
N1 C8 C7 109.18(19) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.5(2) . . ?
C16 C11 N1 119.2(2) . . ?
C12 C11 N1 119.3(2) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.9(2) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C22 C17 C18 118.0(2) . . ?
C22 C17 C3 121.7(2) . . ?
C18 C17 C3 120.2(2) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
O4 C20 C21 124.6(2) . . ?
O4 C20 C19 115.1(2) . . ?
C21 C20 C19 120.3(2) . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.3(2) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C1 C2 O2 8.5(3) . . . . ?
C6 C1 C2 O2 -172.5(2) . . . . ?
O1 C1 C2 C3 -170.6(2) . . . . ?
C6 C1 C2 C3 8.4(3) . . . . ?
O2 C2 C3 C4 176.6(2) . . . . ?
C1 C2 C3 C4 -4.3(3) . . . . ?
O2 C2 C3 C17 -0.4(3) . . . . ?
C1 C2 C3 C17 178.7(2) . . . . ?
C2 C3 C4 N1 -179.4(2) . . . . ?
C17 C3 C4 N1 -2.7(4) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C17 C3 C4 C5 175.5(2) . . . . ?
C8 N1 C4 C3 179.0(2) . . . . ?
C11 N1 C4 C3 -2.2(4) . . . . ?
C8 N1 C4 C5 0.6(3) . . . . ?
C11 N1 C4 C5 179.4(2) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
N1 C4 C5 C6 -178.5(2) . . . . ?
C3 C4 C5 C7 -176.0(2) . . . . ?
N1 C4 C5 C7 2.5(2) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C7 C5 C6 C1 -179.8(2) . . . . ?
O1 C1 C6 C5 172.2(2) . . . . ?
C2 C1 C6 C5 -6.7(3) . . . . ?
C6 C5 C7 C8 176.8(2) . . . . ?
C4 C5 C7 C8 -4.3(2) . . . . ?
C6 C5 C7 C9 58.4(3) . . . . ?
C4 C5 C7 C9 -122.7(2) . . . . ?
C6 C5 C7 C10 -66.7(3) . . . . ?
C4 C5 C7 C10 112.2(2) . . . . ?
C4 N1 C8 O3 177.8(2) . . . . ?
C11 N1 C8 O3 -1.1(4) . . . . ?
C4 N1 C8 C7 -3.5(3) . . . . ?
C11 N1 C8 C7 177.6(2) . . . . ?
C5 C7 C8 O3 -176.6(3) . . . . ?
C9 C7 C8 O3 -56.5(3) . . . . ?
C10 C7 C8 O3 64.7(3) . . . . ?
C5 C7 C8 N1 4.7(2) . . . . ?
C9 C7 C8 N1 124.8(2) . . . . ?
C10 C7 C8 N1 -114.0(2) . . . . ?
C4 N1 C11 C16 -101.9(3) . . . . ?
C8 N1 C11 C16 76.9(3) . . . . ?
C4 N1 C11 C12 77.1(3) . . . . ?
C8 N1 C11 C12 -104.1(3) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
N1 C11 C12 C13 -177.5(2) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
N1 C11 C16 C15 177.7(2) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C4 C3 C17 C22 75.8(3) . . . . ?
C2 C3 C17 C22 -107.5(2) . . . . ?
C4 C3 C17 C18 -101.0(3) . . . . ?
C2 C3 C17 C18 75.7(3) . . . . ?
C22 C17 C18 C19 -2.4(3) . . . . ?
C3 C17 C18 C19 174.6(2) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C23 O4 C20 C21 -9.9(3) . . . . ?
C23 O4 C20 C19 170.2(2) . . . . ?
C18 C19 C20 O4 -178.5(2) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
O4 C20 C21 C22 178.3(2) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C18 C17 C22 C21 2.1(3) . . . . ?
C3 C17 C22 C21 -174.8(2) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?

_refine_diff_density_max         0.151
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.041

_shelxl_version_number           2014-3




####################################################################### 
# 
# 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_mo_Mo38_0m


_database_code_depnum_ccdc_archive 'CCDC 1421991'
#Added by publCIF



_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H37 Cu N3 O3), 2(F6 Sb), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C54.50 H79 Cl5 Cu2 F12 N6 O6 Sb2'
_chemical_formula_weight         1690.06

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.668(6)
_cell_length_b                   15.095(6)
_cell_length_c                   19.109(8)
_cell_angle_alpha                79.735(4)
_cell_angle_beta                 89.183(4)
_cell_angle_gamma                63.926(4)
_cell_volume                     3475(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5975
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.57

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.794
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.646
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2014/2 - Bruker AXS'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37455
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.086
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15600
_reflns_number_gt                8633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+0.1088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15600
_refine_ls_number_parameters     847
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_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_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
Sb1 Sb 0.80962(3) 0.44235(3) 0.41599(2) 0.03616(12) Uani 1 1 d . . . . .
Sb2 Sb 0.30974(3) 0.43478(4) 0.10776(2) 0.03931(13) Uani 1 1 d . . . . .
Cu1 Cu 0.53677(6) 0.62160(6) 0.63470(3) 0.03596(19) Uani 1 1 d . . . . .
Cu2 Cu 0.04252(6) 0.61441(6) 0.83851(3) 0.03355(18) Uani 1 1 d . . . . .
Cl1 Cl 0.6352(2) 0.8593(2) -0.00254(13) 0.0936(8) Uani 1 1 d D . . . .
Cl2 Cl 0.79744(18) 0.90892(18) 0.05604(13) 0.0824(7) Uani 1 1 d D . . . .
F1 F 0.7973(3) 0.4868(3) 0.50170(18) 0.0559(11) Uani 1 1 d . . . . .
F2 F 0.8536(4) 0.3109(3) 0.4644(2) 0.0806(14) Uani 1 1 d . . . . .
F3 F 0.9561(3) 0.4173(4) 0.4150(2) 0.0682(13) Uani 1 1 d . . . . .
F4 F 0.7705(4) 0.5711(3) 0.3642(2) 0.0807(14) Uani 1 1 d . . . . .
F5 F 0.6654(3) 0.4611(4) 0.4146(2) 0.0740(14) Uani 1 1 d . . . . .
F6 F 0.8213(3) 0.3995(3) 0.32763(19) 0.0594(11) Uani 1 1 d . . . . .
F7 F 0.3162(3) 0.3971(4) 0.20695(18) 0.0670(12) Uani 1 1 d . . . . .
F8 F 0.4546(3) 0.4144(4) 0.1156(2) 0.0648(12) Uani 1 1 d . . . . .
F9 F 0.2649(4) 0.5650(4) 0.1217(2) 0.0872(15) Uani 1 1 d . . . . .
F10 F 0.1659(3) 0.4522(4) 0.1024(2) 0.0779(14) Uani 1 1 d . . . . .
F11 F 0.3575(4) 0.3022(3) 0.0998(2) 0.0756(13) Uani 1 1 d . . . . .
F12 F 0.3026(3) 0.4743(3) 0.00973(18) 0.0591(11) Uani 1 1 d . . . . .
O1 O 0.6661(3) 0.6455(3) 0.62329(18) 0.0368(10) Uani 1 1 d . . . . .
O2 O 0.5066(3) 0.6795(3) 0.53334(18) 0.0372(10) Uani 1 1 d . . . . .
O3 O 0.7946(3) 0.8864(4) 0.3079(2) 0.0512(13) Uani 1 1 d . . . . .
O4 O 0.1781(3) 0.6282(3) 0.84540(18) 0.0338(9) Uani 1 1 d . . . . .
O5 O 0.0138(3) 0.6699(3) 0.92472(18) 0.0343(10) Uani 1 1 d . . . . .
O6 O 0.3007(3) 0.8761(4) 1.0880(2) 0.0489(12) Uani 1 1 d . . . . .
N1 N 0.5883(4) 0.4959(4) 0.7081(2) 0.0355(12) Uani 1 1 d . . . . .
H1 H 0.6262 0.5059 0.7482 0.043 Uiso 1 1 calc R U . . .
N2 N 0.3882(4) 0.6670(4) 0.6708(2) 0.0344(12) Uani 1 1 d . . . . .
H2 H 0.3450 0.6493 0.6388 0.041 Uiso 1 1 calc R U . . .
N3 N 0.6699(3) 0.8316(4) 0.3542(2) 0.0275(10) Uani 1 1 d . . . . .
N4 N 0.0874(4) 0.4970(4) 0.7915(2) 0.0374(12) Uani 1 1 d . . . . .
H4 H 0.1302 0.5075 0.7507 0.045 Uiso 1 1 calc R U . . .
N5 N -0.1041(4) 0.6754(4) 0.7849(2) 0.0351(12) Uani 1 1 d . . . . .
H5 H -0.1548 0.6624 0.8187 0.042 Uiso 1 1 calc R U . . .
N6 N 0.1726(4) 0.8275(4) 1.0552(2) 0.0325(11) Uani 1 1 d . . . . .
C1 C 0.6733(4) 0.6804(4) 0.5579(3) 0.0301(13) Uani 1 1 d . . . . .
C2 C 0.5780(4) 0.7088(5) 0.5085(3) 0.0307(13) Uani 1 1 d . . . . .
C3 C 0.5695(4) 0.7631(4) 0.4397(3) 0.0284(13) Uani 1 1 d . . . . .
H3 H 0.5058 0.7874 0.4085 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6573(4) 0.7794(4) 0.4196(3) 0.0284(13) Uani 1 1 d . . . . .
C5 C 0.7546(4) 0.7456(5) 0.4656(3) 0.0284(13) Uani 1 1 d . . . . .
C6 C 0.7631(4) 0.6963(5) 0.5323(3) 0.0325(14) Uani 1 1 d . . . . .
H6 H 0.8281 0.6723 0.5620 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8334(4) 0.7789(5) 0.4265(3) 0.0341(14) Uani 1 1 d . . . . .
C8 C 0.9341(5) 0.6888(6) 0.4089(3) 0.0498(18) Uani 1 1 d . . . . .
H8A H 0.9754 0.6450 0.4533 0.075 Uiso 1 1 calc R U . . .
H8B H 0.9805 0.7128 0.3801 0.075 Uiso 1 1 calc R U . . .
H8C H 0.9105 0.6509 0.3822 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8666(5) 0.8428(5) 0.4653(3) 0.0460(17) Uani 1 1 d . . . . .
H9A H 0.8010 0.9003 0.4751 0.069 Uiso 1 1 calc R U . . .
H9B H 0.9120 0.8670 0.4354 0.069 Uiso 1 1 calc R U . . .
H9C H 0.9081 0.8020 0.5104 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7671(5) 0.8401(5) 0.3558(3) 0.0361(15) Uani 1 1 d . . . . .
C11 C 0.5949(4) 0.8692(5) 0.2925(3) 0.0319(14) Uani 1 1 d . . . . .
C12 C 0.5600(5) 0.9675(5) 0.2570(3) 0.0411(16) Uani 1 1 d . . . . .
H12 H 0.5827 1.0108 0.2750 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4925(5) 1.0021(5) 0.1957(3) 0.0446(16) Uani 1 1 d . . . . .
H13 H 0.4709 1.0686 0.1702 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4556(5) 0.9407(6) 0.1709(3) 0.0473(18) Uani 1 1 d . . . . .
H14 H 0.4062 0.9659 0.1297 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4906(5) 0.8433(5) 0.2060(3) 0.0395(15) Uani 1 1 d . . . . .
H15 H 0.4672 0.8003 0.1882 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5602(5) 0.8070(5) 0.2677(3) 0.0346(14) Uani 1 1 d . . . . .
H16 H 0.5835 0.7398 0.2924 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6686(5) 0.3998(5) 0.6862(3) 0.0482(17) Uani 1 1 d . . . . .
C18 C 0.6278(6) 0.3967(6) 0.6129(4) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.5598 0.3899 0.6170 0.096 Uiso 1 1 calc R U . . .
H18B H 0.6831 0.3393 0.5951 0.096 Uiso 1 1 calc R U . . .
H18C H 0.6145 0.4590 0.5797 0.096 Uiso 1 1 calc R U . . .
C19 C 0.7786(5) 0.4028(6) 0.6832(4) 0.059(2) Uani 1 1 d . . . . .
H19A H 0.7719 0.4616 0.6483 0.089 Uiso 1 1 calc R U . . .
H19B H 0.8330 0.3415 0.6691 0.089 Uiso 1 1 calc R U . . .
H19C H 0.8015 0.4072 0.7303 0.089 Uiso 1 1 calc R U . . .
C20 C 0.6801(6) 0.3084(6) 0.7422(4) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.6981 0.3164 0.7894 0.096 Uiso 1 1 calc R U . . .
H20B H 0.7384 0.2472 0.7304 0.096 Uiso 1 1 calc R U . . .
H20C H 0.6111 0.3032 0.7424 0.096 Uiso 1 1 calc R U . . .
C21 C 0.4855(5) 0.4953(5) 0.7353(3) 0.0425(16) Uani 1 1 d . . . . .
H21A H 0.5019 0.4505 0.7826 0.051 Uiso 1 1 calc R U . . .
H21B H 0.4541 0.4692 0.7024 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4048(5) 0.5994(5) 0.7413(3) 0.0387(15) Uani 1 1 d . . . . .
H22A H 0.3346 0.6000 0.7554 0.046 Uiso 1 1 calc R U . . .
H22B H 0.4324 0.6230 0.7781 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3211(5) 0.7776(5) 0.6724(3) 0.0476(17) Uani 1 1 d . . . . .
C24 C 0.2163(6) 0.7973(6) 0.7098(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.2345 0.7674 0.7606 0.093 Uiso 1 1 calc R U . . .
H24B H 0.1762 0.7673 0.6886 0.093 Uiso 1 1 calc R U . . .
H24C H 0.1709 0.8699 0.7042 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2898(6) 0.8316(6) 0.5938(4) 0.067(2) Uani 1 1 d . . . . .
H25A H 0.2571 0.9045 0.5912 0.100 Uiso 1 1 calc R U . . .
H25B H 0.2370 0.8139 0.5732 0.100 Uiso 1 1 calc R U . . .
H25C H 0.3553 0.8108 0.5669 0.100 Uiso 1 1 calc R U . . .
C26 C 0.3889(7) 0.8155(7) 0.7087(5) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.4123 0.7771 0.7575 0.120 Uiso 1 1 calc R U . . .
H26B H 0.3450 0.8868 0.7101 0.120 Uiso 1 1 calc R U . . .
H26C H 0.4532 0.8072 0.6821 0.120 Uiso 1 1 calc R U . . .
C27 C 0.1837(4) 0.6651(4) 0.9002(3) 0.0300(13) Uani 1 1 d . . . . .
C28 C 0.0851(4) 0.6979(4) 0.9403(3) 0.0281(13) Uani 1 1 d . . . . .
C29 C 0.0745(4) 0.7558(4) 0.9927(3) 0.0304(13) Uani 1 1 d . . . . .
H29 H 0.0095 0.7824 1.0167 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1630(4) 0.7719(4) 1.0073(3) 0.0268(12) Uani 1 1 d . . . . .
C31 C 0.2626(4) 0.7336(5) 0.9722(3) 0.0307(13) Uani 1 1 d . . . . .
C32 C 0.2744(4) 0.6787(5) 0.9212(3) 0.0306(13) Uani 1 1 d . . . . .
H32 H 0.3418 0.6500 0.9000 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3413(5) 0.7644(5) 1.0014(3) 0.0384(15) Uani 1 1 d . . . . .
C34 C 0.3782(5) 0.8242(6) 0.9426(3) 0.0496(18) Uani 1 1 d . . . . .
H34A H 0.3139 0.8809 0.9159 0.074 Uiso 1 1 calc R U . . .
H34B H 0.4213 0.7804 0.9102 0.074 Uiso 1 1 calc R U . . .
H34C H 0.4229 0.8496 0.9642 0.074 Uiso 1 1 calc R U . . .
C35 C 0.4395(5) 0.6743(5) 1.0452(3) 0.0493(18) Uani 1 1 d . . . . .
H35A H 0.4861 0.6983 1.0662 0.074 Uiso 1 1 calc R U . . .
H35B H 0.4816 0.6281 1.0139 0.074 Uiso 1 1 calc R U . . .
H35C H 0.4132 0.6392 1.0832 0.074 Uiso 1 1 calc R U . . .
C36 C 0.2742(5) 0.8299(5) 1.0525(3) 0.0356(14) Uani 1 1 d . . . . .
C37 C 0.0905(5) 0.8757(5) 1.1023(3) 0.0320(13) Uani 1 1 d . . . . .
C38 C 0.0574(5) 0.8156(5) 1.1511(3) 0.0381(15) Uani 1 1 d . . . . .
H38 H 0.0879 0.7451 1.1531 0.046 Uiso 1 1 calc R U . . .
C39 C -0.0207(5) 0.8608(5) 1.1965(3) 0.0440(16) Uani 1 1 d . . . . .
H39 H -0.0441 0.8212 1.2302 0.053 Uiso 1 1 calc R U . . .
C40 C -0.0649(6) 0.9630(5) 1.1933(3) 0.0480(17) Uani 1 1 d . . . . .
H40 H -0.1193 0.9935 1.2245 0.058 Uiso 1 1 calc R U . . .
C41 C -0.0305(6) 1.0214(6) 1.1449(3) 0.0491(17) Uani 1 1 d . . . . .
H41 H -0.0605 1.0918 1.1432 0.059 Uiso 1 1 calc R U . . .
C42 C 0.0477(5) 0.9769(5) 1.0988(3) 0.0412(16) Uani 1 1 d . . . . .
H42 H 0.0713 1.0166 1.0652 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1596(5) 0.3963(5) 0.8373(3) 0.0447(16) Uani 1 1 d . . . . .
C44 C 0.1682(6) 0.3111(6) 0.7998(4) 0.058(2) Uani 1 1 d . . . . .
H44A H 0.0958 0.3135 0.7942 0.088 Uiso 1 1 calc R U . . .
H44B H 0.2182 0.2461 0.8286 0.088 Uiso 1 1 calc R U . . .
H44C H 0.1960 0.3194 0.7528 0.088 Uiso 1 1 calc R U . . .
C45 C 0.2732(5) 0.3913(6) 0.8451(4) 0.0558(19) Uani 1 1 d . . . . .
H45A H 0.3029 0.3938 0.7982 0.084 Uiso 1 1 calc R U . . .
H45B H 0.3215 0.3285 0.8769 0.084 Uiso 1 1 calc R U . . .
H45C H 0.2680 0.4485 0.8652 0.084 Uiso 1 1 calc R U . . .
C46 C 0.1128(6) 0.3890(6) 0.9110(4) 0.061(2) Uani 1 1 d . . . . .
H46A H 0.1057 0.4459 0.9322 0.092 Uiso 1 1 calc R U . . .
H46B H 0.1621 0.3260 0.9421 0.092 Uiso 1 1 calc R U . . .
H46C H 0.0408 0.3907 0.9053 0.092 Uiso 1 1 calc R U . . .
C47 C -0.0171(5) 0.5059(5) 0.7599(3) 0.0415(16) Uani 1 1 d . . . . .
H47A H -0.0014 0.4660 0.7217 0.050 Uiso 1 1 calc R U . . .
H47B H -0.0538 0.4795 0.7971 0.050 Uiso 1 1 calc R U . . .
C48 C -0.0899(5) 0.6138(5) 0.7300(3) 0.0418(16) Uani 1 1 d . . . . .
H48A H -0.0575 0.6375 0.6885 0.050 Uiso 1 1 calc R U . . .
H48B H -0.1619 0.6212 0.7135 0.050 Uiso 1 1 calc R U . . .
C49 C -0.1550(5) 0.7862(5) 0.7574(3) 0.0457(17) Uani 1 1 d . . . . .
C50 C -0.2574(6) 0.8206(6) 0.7074(4) 0.062(2) Uani 1 1 d . . . . .
H50A H -0.2358 0.7973 0.6624 0.093 Uiso 1 1 calc R U . . .
H50B H -0.2969 0.8941 0.6980 0.093 Uiso 1 1 calc R U . . .
H50C H -0.3049 0.7923 0.7300 0.093 Uiso 1 1 calc R U . . .
C51 C -0.1896(6) 0.8373(6) 0.8221(4) 0.062(2) Uani 1 1 d . . . . .
H51A H -0.2432 0.8185 0.8465 0.092 Uiso 1 1 calc R U . . .
H51B H -0.2223 0.9103 0.8062 0.092 Uiso 1 1 calc R U . . .
H51C H -0.1255 0.8156 0.8550 0.092 Uiso 1 1 calc R U . . .
C52 C -0.0717(7) 0.8154(6) 0.7194(5) 0.077(3) Uani 1 1 d . . . . .
H52A H -0.0093 0.7971 0.7529 0.116 Uiso 1 1 calc R U . . .
H52B H -0.1056 0.8881 0.7011 0.116 Uiso 1 1 calc R U . . .
H52C H -0.0467 0.7799 0.6795 0.116 Uiso 1 1 calc R U . . .
C53A C 0.6555(8) 0.9454(9) 0.0326(6) 0.061(4) Uani 0.656(14) 1 d D . P A 1
H53A H 0.6144 0.9571 0.0758 0.073 Uiso 0.656(14) 1 calc R U P A 1
H53B H 0.6256 1.0097 -0.0023 0.073 Uiso 0.656(14) 1 calc R U P A 1
C53B C 0.7475(17) 0.886(2) -0.0167(9) 0.082(9) Uani 0.344(14) 1 d D . P A 2
H53C H 0.8070 0.8291 -0.0332 0.098 Uiso 0.344(14) 1 calc R U P A 2
H53D H 0.7257 0.9460 -0.0554 0.098 Uiso 0.344(14) 1 calc R U P A 2
C54A C 0.1447(14) 0.897(2) 0.4264(8) 0.079(7) Uani 0.490(6) 1 d D U P B 3
H54A H 0.1681 0.8294 0.4559 0.095 Uiso 0.490(6) 1 calc R U P B 3
H54B H 0.0961 0.9477 0.4536 0.095 Uiso 0.490(6) 1 calc R U P B 3
Cl3A Cl 0.2608(8) 0.9186(10) 0.4025(5) 0.113(4) Uani 0.490(6) 1 d D U P B 3
Cl4A Cl 0.0776(4) 0.9077(4) 0.3461(2) 0.0788(18) Uani 0.490(6) 1 d D U P B 3
C54B C 0.1370(17) 0.8956(19) 0.3975(12) 0.149(11) Uani 0.510(6) 1 d D U P B 4
H54C H 0.0991 0.8888 0.3565 0.179 Uiso 0.510(6) 1 calc R U P B 4
H54D H 0.1585 0.8334 0.4339 0.179 Uiso 0.510(6) 1 calc R U P B 4
Cl3B Cl 0.2600(11) 0.9028(11) 0.3679(9) 0.192(7) Uani 0.510(6) 1 d D U P B 4
Cl4B Cl 0.0418(5) 0.9980(5) 0.4342(4) 0.133(3) Uani 0.510(6) 1 d D U P B 4
Cl5 Cl 0.5016(4) 0.0495(2) 0.42937(15) 0.1575(17) Uani 1 1 d . . . . .
C55 C 0.4434(11) 0.0085(14) 0.4862(14) 0.100(8) Uani 0.5 1 d . . P . .
H55A H 0.4264 -0.0395 0.4658 0.120 Uiso 0.5 1 calc R U P . .
H55B H 0.3725 0.0657 0.4906 0.120 Uiso 0.5 1 calc R U P . .


_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
Sb1 F1 1.856(3) . ?
Sb1 F4 1.860(5) . ?
Sb1 F2 1.862(5) . ?
Sb1 F5 1.863(4) . ?
Sb1 F3 1.867(4) . ?
Sb1 F6 1.893(3) . ?
Sb2 F11 1.847(5) . ?
Sb2 F12 1.852(3) . ?
Sb2 F9 1.853(5) . ?
Sb2 F10 1.868(4) . ?
Sb2 F8 1.870(4) . ?
Sb2 F7 1.871(3) . ?
Cu1 O2 1.946(4) . ?
Cu1 O1 1.955(4) . ?
Cu1 N1 1.992(5) . ?
Cu1 N2 1.994(4) . ?
Cu2 O5 1.937(4) . ?
Cu2 O4 1.963(4) . ?
Cu2 N4 1.980(5) . ?
Cu2 N5 2.003(5) . ?
Cl1 C53A 1.688(9) . ?
Cl1 C53B 1.759(13) . ?
Cl2 C53B 1.706(14) . ?
Cl2 C53A 1.807(9) . ?
O1 C1 1.287(6) . ?
O2 C2 1.291(6) . ?
O3 C10 1.209(6) . ?
O4 C27 1.288(6) . ?
O5 C28 1.278(6) . ?
O6 C36 1.214(7) . ?
N1 C21 1.495(7) . ?
N1 C17 1.512(8) . ?
N1 H1 1.0000 . ?
N2 C22 1.490(7) . ?
N2 C23 1.517(8) . ?
N2 H2 1.0000 . ?
N3 C10 1.392(7) . ?
N3 C4 1.405(7) . ?
N3 C11 1.431(7) . ?
N4 C47 1.500(7) . ?
N4 C43 1.510(8) . ?
N4 H4 1.0000 . ?
N5 C48 1.479(7) . ?
N5 C49 1.493(8) . ?
N5 H5 1.0000 . ?
N6 C30 1.390(7) . ?
N6 C36 1.404(7) . ?
N6 C37 1.445(7) . ?
C1 C6 1.416(7) . ?
C1 C2 1.473(7) . ?
C2 C3 1.397(7) . ?
C3 C4 1.365(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.442(7) . ?
C5 C6 1.334(7) . ?
C5 C7 1.513(7) . ?
C6 H6 0.9500 . ?
C7 C9 1.529(8) . ?
C7 C10 1.533(8) . ?
C7 C8 1.536(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.374(8) . ?
C11 C12 1.385(9) . ?
C12 C13 1.374(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.524(9) . ?
C17 C18 1.531(9) . ?
C17 C20 1.536(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.496(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.516(9) . ?
C23 C24 1.524(8) . ?
C23 C25 1.543(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.417(7) . ?
C27 C28 1.473(7) . ?
C28 C29 1.408(7) . ?
C29 C30 1.376(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.433(7) . ?
C31 C32 1.353(7) . ?
C31 C33 1.495(7) . ?
C32 H32 0.9500 . ?
C33 C36 1.514(8) . ?
C33 C34 1.534(8) . ?
C33 C35 1.539(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C42 1.364(8) . ?
C37 C38 1.395(8) . ?
C38 C39 1.378(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C45 1.529(9) . ?
C43 C44 1.541(9) . ?
C43 C46 1.544(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.493(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C52 1.524(9) . ?
C49 C51 1.532(9) . ?
C49 C50 1.538(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54A Cl4A 1.744(12) . ?
C54A Cl3A 1.792(13) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54B Cl4B 1.779(16) . ?
C54B Cl3B 1.809(15) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
Cl5 C55 1.54(2) . ?
Cl5 C55 1.70(2) 2_656 ?
C55 Cl5 1.70(2) 2_656 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
F1 Sb1 F4 91.53(19) . . ?
F1 Sb1 F2 90.84(19) . . ?
F4 Sb1 F2 177.1(2) . . ?
F1 Sb1 F5 91.50(16) . . ?
F4 Sb1 F5 92.5(2) . . ?
F2 Sb1 F5 89.2(2) . . ?
F1 Sb1 F3 91.19(16) . . ?
F4 Sb1 F3 89.3(2) . . ?
F2 Sb1 F3 89.0(2) . . ?
F5 Sb1 F3 176.76(19) . . ?
F1 Sb1 F6 178.93(19) . . ?
F4 Sb1 F6 87.40(19) . . ?
F2 Sb1 F6 90.2(2) . . ?
F5 Sb1 F6 88.48(16) . . ?
F3 Sb1 F6 88.86(16) . . ?
F11 Sb2 F12 91.34(19) . . ?
F11 Sb2 F9 176.5(2) . . ?
F12 Sb2 F9 92.0(2) . . ?
F11 Sb2 F10 89.3(2) . . ?
F12 Sb2 F10 90.51(17) . . ?
F9 Sb2 F10 91.7(2) . . ?
F11 Sb2 F8 89.9(2) . . ?
F12 Sb2 F8 90.97(16) . . ?
F9 Sb2 F8 89.0(2) . . ?
F10 Sb2 F8 178.32(19) . . ?
F11 Sb2 F7 89.7(2) . . ?
F12 Sb2 F7 179.00(19) . . ?
F9 Sb2 F7 87.0(2) . . ?
F10 Sb2 F7 89.55(17) . . ?
F8 Sb2 F7 88.98(17) . . ?
O2 Cu1 O1 83.75(15) . . ?
O2 Cu1 N1 145.74(19) . . ?
O1 Cu1 N1 103.52(18) . . ?
O2 Cu1 N2 103.13(18) . . ?
O1 Cu1 N2 146.24(19) . . ?
N1 Cu1 N2 89.30(19) . . ?
O5 Cu2 O4 83.47(15) . . ?
O5 Cu2 N4 149.6(2) . . ?
O4 Cu2 N4 102.41(18) . . ?
O5 Cu2 N5 104.18(17) . . ?
O4 Cu2 N5 142.93(19) . . ?
N4 Cu2 N5 89.13(19) . . ?
C1 O1 Cu1 111.6(3) . . ?
C2 O2 Cu1 112.1(3) . . ?
C27 O4 Cu2 111.7(3) . . ?
C28 O5 Cu2 112.2(3) . . ?
C21 N1 C17 115.5(5) . . ?
C21 N1 Cu1 104.1(4) . . ?
C17 N1 Cu1 117.1(3) . . ?
C21 N1 H1 106.5 . . ?
C17 N1 H1 106.5 . . ?
Cu1 N1 H1 106.5 . . ?
C22 N2 C23 113.9(5) . . ?
C22 N2 Cu1 104.7(3) . . ?
C23 N2 Cu1 118.8(3) . . ?
C22 N2 H2 106.2 . . ?
C23 N2 H2 106.2 . . ?
Cu1 N2 H2 106.2 . . ?
C10 N3 C4 111.3(4) . . ?
C10 N3 C11 123.5(4) . . ?
C4 N3 C11 125.1(4) . . ?
C47 N4 C43 115.4(5) . . ?
C47 N4 Cu2 104.8(4) . . ?
C43 N4 Cu2 115.7(3) . . ?
C47 N4 H4 106.8 . . ?
C43 N4 H4 106.8 . . ?
Cu2 N4 H4 106.8 . . ?
C48 N5 C49 114.9(5) . . ?
C48 N5 Cu2 104.7(3) . . ?
C49 N5 Cu2 116.9(4) . . ?
C48 N5 H5 106.6 . . ?
C49 N5 H5 106.6 . . ?
Cu2 N5 H5 106.6 . . ?
C30 N6 C36 110.9(4) . . ?
C30 N6 C37 125.1(4) . . ?
C36 N6 C37 124.0(5) . . ?
O1 C1 C6 124.5(5) . . ?
O1 C1 C2 116.0(5) . . ?
C6 C1 C2 119.4(5) . . ?
O2 C2 C3 124.1(5) . . ?
O2 C2 C1 115.5(5) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 116.5(5) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 N3 128.1(5) . . ?
C3 C4 C5 123.6(5) . . ?
N3 C4 C5 108.3(4) . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 C7 130.0(5) . . ?
C4 C5 C7 109.1(5) . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C5 C7 C9 113.4(4) . . ?
C5 C7 C10 102.0(4) . . ?
C9 C7 C10 111.3(5) . . ?
C5 C7 C8 111.2(5) . . ?
C9 C7 C8 111.2(5) . . ?
C10 C7 C8 107.3(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 N3 124.6(5) . . ?
O3 C10 C7 126.5(5) . . ?
N3 C10 C7 108.9(4) . . ?
C16 C11 C12 120.4(5) . . ?
C16 C11 N3 120.0(5) . . ?
C12 C11 N3 119.6(5) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.4(6) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C17 C19 107.0(5) . . ?
N1 C17 C18 108.2(5) . . ?
C19 C17 C18 111.1(6) . . ?
N1 C17 C20 110.2(5) . . ?
C19 C17 C20 108.7(5) . . ?
C18 C17 C20 111.5(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 110.0(5) . . ?
N1 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N1 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N2 C22 C21 108.6(4) . . ?
N2 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
N2 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C26 C23 N2 109.8(6) . . ?
C26 C23 C24 110.1(6) . . ?
N2 C23 C24 112.0(5) . . ?
C26 C23 C25 110.7(6) . . ?
N2 C23 C25 106.0(5) . . ?
C24 C23 C25 108.3(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 C32 124.6(5) . . ?
O4 C27 C28 115.3(5) . . ?
C32 C27 C28 120.0(5) . . ?
O5 C28 C29 124.1(5) . . ?
O5 C28 C27 116.0(5) . . ?
C29 C28 C27 119.9(5) . . ?
C30 C29 C28 116.7(5) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
C29 C30 N6 128.0(5) . . ?
C29 C30 C31 123.6(5) . . ?
N6 C30 C31 108.4(4) . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 C33 129.7(5) . . ?
C30 C31 C33 109.5(5) . . ?
C31 C32 C27 118.3(5) . . ?
C31 C32 H32 120.8 . . ?
C27 C32 H32 120.8 . . ?
C31 C33 C36 102.3(4) . . ?
C31 C33 C34 111.7(5) . . ?
C36 C33 C34 110.9(6) . . ?
C31 C33 C35 112.1(6) . . ?
C36 C33 C35 107.7(5) . . ?
C34 C33 C35 111.6(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 N6 123.3(5) . . ?
O6 C36 C33 128.0(5) . . ?
N6 C36 C33 108.7(5) . . ?
C42 C37 C38 121.6(5) . . ?
C42 C37 N6 120.4(5) . . ?
C38 C37 N6 118.0(5) . . ?
C39 C38 C37 118.4(6) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.2(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.8(7) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 119.4(6) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
N4 C43 C45 107.0(5) . . ?
N4 C43 C44 109.9(5) . . ?
C45 C43 C44 108.6(5) . . ?
N4 C43 C46 109.0(5) . . ?
C45 C43 C46 110.4(6) . . ?
C44 C43 C46 111.8(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 109.2(5) . . ?
C48 C47 H47A 109.8 . . ?
N4 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
N4 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
N5 C48 C47 110.1(5) . . ?
N5 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
N5 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
N5 C49 C52 109.8(5) . . ?
N5 C49 C51 107.1(5) . . ?
C52 C49 C51 109.6(6) . . ?
N5 C49 C50 111.5(6) . . ?
C52 C49 C50 110.6(6) . . ?
C51 C49 C50 108.2(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1 C53A Cl2 113.6(6) . . ?
Cl1 C53A H53A 108.8 . . ?
Cl2 C53A H53A 108.8 . . ?
Cl1 C53A H53B 108.8 . . ?
Cl2 C53A H53B 108.8 . . ?
H53A C53A H53B 107.7 . . ?
Cl2 C53B Cl1 115.2(10) . . ?
Cl2 C53B H53C 108.5 . . ?
Cl1 C53B H53C 108.5 . . ?
Cl2 C53B H53D 108.5 . . ?
Cl1 C53B H53D 108.5 . . ?
H53C C53B H53D 107.5 . . ?
Cl4A C54A Cl3A 105.9(9) . . ?
Cl4A C54A H54A 110.6 . . ?
Cl3A C54A H54A 110.6 . . ?
Cl4A C54A H54B 110.6 . . ?
Cl3A C54A H54B 110.6 . . ?
H54A C54A H54B 108.7 . . ?
Cl4B C54B Cl3B 116.8(16) . . ?
Cl4B C54B H54C 108.1 . . ?
Cl3B C54B H54C 108.1 . . ?
Cl4B C54B H54D 108.1 . . ?
Cl3B C54B H54D 108.1 . . ?
H54C C54B H54D 107.3 . . ?
C55 Cl5 C55 56.5(9) . 2_656 ?
Cl5 C55 Cl5 123.5(9) . 2_656 ?
Cl5 C55 H55A 106.4 . . ?
Cl5 C55 H55A 106.4 2_656 . ?
Cl5 C55 H55B 106.4 . . ?
Cl5 C55 H55B 106.4 2_656 . ?
H55A C55 H55B 106.5 . . ?

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
Cu1 O1 C1 C6 -174.0(5) . . . . ?
Cu1 O1 C1 C2 8.8(6) . . . . ?
Cu1 O2 C2 C3 -172.5(5) . . . . ?
Cu1 O2 C2 C1 8.2(6) . . . . ?
O1 C1 C2 O2 -11.8(8) . . . . ?
C6 C1 C2 O2 170.9(5) . . . . ?
O1 C1 C2 C3 168.9(5) . . . . ?
C6 C1 C2 C3 -8.5(8) . . . . ?
O2 C2 C3 C4 -173.6(5) . . . . ?
C1 C2 C3 C4 5.7(8) . . . . ?
C2 C3 C4 N3 -179.7(6) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C10 N3 C4 C3 174.7(6) . . . . ?
C11 N3 C4 C3 -7.1(9) . . . . ?
C10 N3 C4 C5 -3.9(6) . . . . ?
C11 N3 C4 C5 174.3(5) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
N3 C4 C5 C6 178.0(5) . . . . ?
C3 C4 C5 C7 -178.7(5) . . . . ?
N3 C4 C5 C7 0.0(6) . . . . ?
C4 C5 C6 C1 -1.9(9) . . . . ?
C7 C5 C6 C1 175.5(6) . . . . ?
O1 C1 C6 C5 -170.8(6) . . . . ?
C2 C1 C6 C5 6.4(9) . . . . ?
C6 C5 C7 C9 -54.6(9) . . . . ?
C4 C5 C7 C9 123.1(5) . . . . ?
C6 C5 C7 C10 -174.3(6) . . . . ?
C4 C5 C7 C10 3.4(6) . . . . ?
C6 C5 C7 C8 71.6(8) . . . . ?
C4 C5 C7 C8 -110.7(5) . . . . ?
C4 N3 C10 O3 -175.6(6) . . . . ?
C11 N3 C10 O3 6.1(10) . . . . ?
C4 N3 C10 C7 6.2(7) . . . . ?
C11 N3 C10 C7 -172.1(5) . . . . ?
C5 C7 C10 O3 176.2(6) . . . . ?
C9 C7 C10 O3 55.0(8) . . . . ?
C8 C7 C10 O3 -66.9(8) . . . . ?
C5 C7 C10 N3 -5.7(6) . . . . ?
C9 C7 C10 N3 -126.9(5) . . . . ?
C8 C7 C10 N3 111.2(5) . . . . ?
C10 N3 C11 C16 127.4(6) . . . . ?
C4 N3 C11 C16 -50.6(8) . . . . ?
C10 N3 C11 C12 -50.9(8) . . . . ?
C4 N3 C11 C12 131.1(6) . . . . ?
C16 C11 C12 C13 -1.6(9) . . . . ?
N3 C11 C12 C13 176.7(5) . . . . ?
C11 C12 C13 C14 2.7(9) . . . . ?
C12 C13 C14 C15 -2.9(10) . . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C12 C11 C16 C15 0.8(8) . . . . ?
N3 C11 C16 C15 -177.5(5) . . . . ?
C14 C15 C16 C11 -1.0(9) . . . . ?
C21 N1 C17 C19 -162.4(5) . . . . ?
Cu1 N1 C17 C19 74.5(5) . . . . ?
C21 N1 C17 C18 77.8(6) . . . . ?
Cu1 N1 C17 C18 -45.3(6) . . . . ?
C21 N1 C17 C20 -44.3(7) . . . . ?
Cu1 N1 C17 C20 -167.4(4) . . . . ?
C17 N1 C21 C22 -168.9(5) . . . . ?
Cu1 N1 C21 C22 -39.1(5) . . . . ?
C23 N2 C22 C21 -171.4(5) . . . . ?
Cu1 N2 C22 C21 -40.0(5) . . . . ?
N1 C21 C22 N2 54.9(6) . . . . ?
C22 N2 C23 C26 73.7(6) . . . . ?
Cu1 N2 C23 C26 -50.3(6) . . . . ?
C22 N2 C23 C24 -48.9(7) . . . . ?
Cu1 N2 C23 C24 -172.9(4) . . . . ?
C22 N2 C23 C25 -166.7(5) . . . . ?
Cu1 N2 C23 C25 69.2(6) . . . . ?
Cu2 O4 C27 C32 176.5(5) . . . . ?
Cu2 O4 C27 C28 -6.0(6) . . . . ?
Cu2 O5 C28 C29 168.8(5) . . . . ?
Cu2 O5 C28 C27 -11.8(6) . . . . ?
O4 C27 C28 O5 12.3(7) . . . . ?
C32 C27 C28 O5 -170.0(5) . . . . ?
O4 C27 C28 C29 -168.3(5) . . . . ?
C32 C27 C28 C29 9.3(8) . . . . ?
O5 C28 C29 C30 174.3(5) . . . . ?
C27 C28 C29 C30 -5.0(8) . . . . ?
C28 C29 C30 N6 178.5(5) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C36 N6 C30 C29 -177.3(6) . . . . ?
C37 N6 C30 C29 3.6(9) . . . . ?
C36 N6 C30 C31 1.2(6) . . . . ?
C37 N6 C30 C31 -178.0(5) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
N6 C30 C31 C32 -178.2(5) . . . . ?
C29 C30 C31 C33 -179.5(5) . . . . ?
N6 C30 C31 C33 1.9(7) . . . . ?
C30 C31 C32 C27 3.9(9) . . . . ?
C33 C31 C32 C27 -176.3(6) . . . . ?
O4 C27 C32 C31 168.9(6) . . . . ?
C28 C27 C32 C31 -8.5(8) . . . . ?
C32 C31 C33 C36 176.2(6) . . . . ?
C30 C31 C33 C36 -3.9(6) . . . . ?
C32 C31 C33 C34 57.5(9) . . . . ?
C30 C31 C33 C34 -122.7(6) . . . . ?
C32 C31 C33 C35 -68.6(8) . . . . ?
C30 C31 C33 C35 111.2(6) . . . . ?
C30 N6 C36 O6 178.0(6) . . . . ?
C37 N6 C36 O6 -2.9(9) . . . . ?
C30 N6 C36 C33 -3.8(6) . . . . ?
C37 N6 C36 C33 175.4(5) . . . . ?
C31 C33 C36 O6 -177.2(6) . . . . ?
C34 C33 C36 O6 -58.0(8) . . . . ?
C35 C33 C36 O6 64.4(8) . . . . ?
C31 C33 C36 N6 4.6(6) . . . . ?
C34 C33 C36 N6 123.9(5) . . . . ?
C35 C33 C36 N6 -113.7(5) . . . . ?
C30 N6 C37 C42 -121.5(6) . . . . ?
C36 N6 C37 C42 59.5(8) . . . . ?
C30 N6 C37 C38 58.8(7) . . . . ?
C36 N6 C37 C38 -120.2(6) . . . . ?
C42 C37 C38 C39 0.1(9) . . . . ?
N6 C37 C38 C39 179.8(5) . . . . ?
C37 C38 C39 C40 0.2(9) . . . . ?
C38 C39 C40 C41 -0.7(10) . . . . ?
C39 C40 C41 C42 0.8(10) . . . . ?
C38 C37 C42 C41 0.1(9) . . . . ?
N6 C37 C42 C41 -179.7(5) . . . . ?
C40 C41 C42 C37 -0.5(10) . . . . ?
C47 N4 C43 C45 163.1(5) . . . . ?
Cu2 N4 C43 C45 -74.1(5) . . . . ?
C47 N4 C43 C44 45.4(7) . . . . ?
Cu2 N4 C43 C44 168.2(4) . . . . ?
C47 N4 C43 C46 -77.5(6) . . . . ?
Cu2 N4 C43 C46 45.3(6) . . . . ?
C43 N4 C47 C48 167.8(5) . . . . ?
Cu2 N4 C47 C48 39.3(5) . . . . ?
C49 N5 C48 C47 167.5(5) . . . . ?
Cu2 N5 C48 C47 37.9(5) . . . . ?
N4 C47 C48 N5 -53.5(6) . . . . ?
C48 N5 C49 C52 -75.4(7) . . . . ?
Cu2 N5 C49 C52 47.9(6) . . . . ?
C48 N5 C49 C51 165.7(5) . . . . ?
Cu2 N5 C49 C51 -71.0(5) . . . . ?
C48 N5 C49 C50 47.5(7) . . . . ?
Cu2 N5 C49 C50 170.8(4) . . . . ?
C53B Cl1 C53A Cl2 -35.6(10) . . . . ?
C53B Cl2 C53A Cl1 37.6(11) . . . . ?
C53A Cl2 C53B Cl1 -36.3(10) . . . . ?
C53A Cl1 C53B Cl2 38.7(11) . . . . ?
C55 Cl5 C55 Cl5 0.003(1) 2_656 . . 2_656 ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3


