# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CW_SB_MO_080618
_database_code_depnum_ccdc_archive 'CCDC 1868264'
loop_
_audit_author_name
_audit_author_address
'Christian W?rtele'
;University of Goettingen
Germany
;
_audit_update_record             
;
2018-09-17 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Sb2-20
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         366.40

_chemical_melting_point          ?

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

_cell_length_a                   7.6952(5)
_cell_length_b                   12.1964(8)
_cell_length_c                   19.5655(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.259(3)
_cell_angle_gamma                90
_cell_volume                     1821.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9029
_cell_measurement_theta_min      2.6683
_cell_measurement_theta_max      28.2685
_cell_measurement_temperature    102.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          1.305
_exptl_crystal_size_mid          0.925
_exptl_crystal_size_min          0.712
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      102.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            58448
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             4518
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1173
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         4518
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+1.0572P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.88883(15) 0.19221(9) 0.25882(6) 0.0267(3) Uani d . . . 1 . .
O O2 -0.26717(15) 1.00772(10) 0.39546(7) 0.0304(3) Uani d . . . 1 . .
N N1 0.62473(19) 0.69632(12) 0.19687(7) 0.0253(3) Uani d . . . 1 . .
N N2 0.52026(16) 0.68694(10) 0.29731(6) 0.0166(3) Uani d . . . 1 . .
C C1 0.5462(2) 0.63439(14) 0.23842(8) 0.0217(3) Uani d . . . 1 . .
H H1 0.5113 0.5608 0.2283 0.026 Uiso calc U . R 1 . .
C C2 0.6498(2) 0.79480(14) 0.23091(8) 0.0242(3) Uani d . . . 1 . .
H H2 0.7035 0.8573 0.2135 0.029 Uiso calc U . R 1 . .
C C3 0.5871(2) 0.79065(13) 0.29290(8) 0.0203(3) Uani d . . . 1 . .
H H3 0.5892 0.8476 0.3261 0.024 Uiso calc U . R 1 . .
C C4 0.43543(19) 0.64192(12) 0.35407(7) 0.0158(3) Uani d . . . 1 . .
H H4A 0.4234 0.5615 0.3483 0.019 Uiso calc U . R 1 . .
H H4B 0.3164 0.6734 0.3524 0.019 Uiso calc U . R 1 . .
C C5 0.53783(18) 0.66630(11) 0.42358(7) 0.0134(3) Uani d . . . 1 . .
C C6 0.69262(18) 0.60811(11) 0.44527(7) 0.0134(3) Uani d . . . 1 . .
C C7 0.78494(19) 0.62854(12) 0.50992(7) 0.0155(3) Uani d . . . 1 . .
H H7 0.888 0.5879 0.525 0.019 Uiso calc U . R 1 . .
C C8 0.7268(2) 0.70807(12) 0.55239(7) 0.0170(3) Uani d . . . 1 . .
H H8 0.7896 0.7214 0.5966 0.02 Uiso calc U . R 1 . .
C C9 0.57747(19) 0.76804(12) 0.53043(7) 0.0152(3) Uani d . . . 1 . .
H H9 0.5402 0.8236 0.5593 0.018 Uiso calc U . R 1 . .
C C10 0.48089(18) 0.74795(11) 0.46629(7) 0.0130(3) Uani d . . . 1 . .
C C11 0.75948(18) 0.52458(11) 0.39897(7) 0.0140(3) Uani d . . . 1 . .
C C12 0.70646(19) 0.41559(12) 0.40202(8) 0.0173(3) Uani d . . . 1 . .
H H12 0.6322 0.3943 0.435 0.021 Uiso calc U . R 1 . .
C C13 0.76064(19) 0.33793(12) 0.35761(8) 0.0182(3) Uani d . . . 1 . .
H H13 0.7248 0.2637 0.3604 0.022 Uiso calc U . R 1 . .
C C14 0.86806(19) 0.36920(12) 0.30872(7) 0.0165(3) Uani d . . . 1 . .
C C15 0.9232(2) 0.47752(12) 0.30586(8) 0.0194(3) Uani d . . . 1 . .
H H15 0.9974 0.4987 0.2729 0.023 Uiso calc U . R 1 . .
C C16 0.8701(2) 0.55479(12) 0.35109(8) 0.0186(3) Uani d . . . 1 . .
H H16 0.9093 0.6285 0.3493 0.022 Uiso calc U . R 1 . .
C C17 0.9176(2) 0.28949(13) 0.25778(8) 0.0214(3) Uani d . . . 1 . .
H H17 0.9765 0.3168 0.2215 0.026 Uiso calc U . R 1 . .
C C18 0.32196(19) 0.81728(11) 0.44557(7) 0.0137(3) Uani d . . . 1 . .
C C19 0.34437(19) 0.92379(12) 0.42254(8) 0.0180(3) Uani d . . . 1 . .
H H19 0.4588 0.9503 0.4187 0.022 Uiso calc U . R 1 . .
C C20 0.2006(2) 0.99147(12) 0.40511(8) 0.0186(3) Uani d . . . 1 . .
H H20 0.2169 1.0634 0.3884 0.022 Uiso calc U . R 1 . .
C C21 0.03348(19) 0.95464(12) 0.41201(7) 0.0157(3) Uani d . . . 1 . .
C C22 0.00923(19) 0.84800(12) 0.43503(8) 0.0176(3) Uani d . . . 1 . .
H H22 -0.1052 0.8222 0.4396 0.021 Uiso calc U . R 1 . .
C C23 0.1527(2) 0.77996(12) 0.45122(8) 0.0173(3) Uani d . . . 1 . .
H H23 0.1359 0.7071 0.4663 0.021 Uiso calc U . R 1 . .
C C24 -0.1149(2) 1.03072(13) 0.39522(8) 0.0212(3) Uani d . . . 1 . .
H H24 -0.0883 1.1037 0.3832 0.025 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C17 . 1.208(2) ?
O2 C24 . 1.2054(19) ?
N1 C1 . 1.312(2) ?
N1 C2 . 1.375(2) ?
N2 C1 . 1.3550(19) ?
N2 C3 . 1.372(2) ?
N2 C4 . 1.4644(18) ?
C2 C3 . 1.362(2) ?
C4 C5 . 1.5125(19) ?
C5 C10 . 1.4053(19) ?
C5 C6 . 1.405(2) ?
C6 C7 . 1.393(2) ?
C6 C11 . 1.4970(19) ?
C7 C8 . 1.388(2) ?
C8 C9 . 1.384(2) ?
C9 C10 . 1.397(2) ?
C10 C18 . 1.500(2) ?
C11 C16 . 1.392(2) ?
C11 C12 . 1.394(2) ?
C12 C13 . 1.385(2) ?
C13 C14 . 1.394(2) ?
C14 C15 . 1.391(2) ?
C14 C17 . 1.476(2) ?
C15 C16 . 1.389(2) ?
C18 C19 . 1.393(2) ?
C18 C23 . 1.397(2) ?
C19 C20 . 1.388(2) ?
C20 C21 . 1.385(2) ?
C21 C22 . 1.397(2) ?
C21 C24 . 1.476(2) ?
C22 C23 . 1.386(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C2 . . 104.49(13) ?
C1 N2 C3 . . 106.62(13) ?
C1 N2 C4 . . 126.52(13) ?
C3 N2 C4 . . 126.86(12) ?
N1 C1 N2 . . 112.54(14) ?
C3 C2 N1 . . 110.81(15) ?
C2 C3 N2 . . 105.54(14) ?
N2 C4 C5 . . 112.13(12) ?
C10 C5 C6 . . 119.63(13) ?
C10 C5 C4 . . 120.52(12) ?
C6 C5 C4 . . 119.85(12) ?
C7 C6 C5 . . 119.97(13) ?
C7 C6 C11 . . 119.77(12) ?
C5 C6 C11 . . 120.26(12) ?
C8 C7 C6 . . 120.20(13) ?
C9 C8 C7 . . 120.08(13) ?
C8 C9 C10 . . 120.85(13) ?
C9 C10 C5 . . 119.21(13) ?
C9 C10 C18 . . 117.84(12) ?
C5 C10 C18 . . 122.93(12) ?
C16 C11 C12 . . 119.23(13) ?
C16 C11 C6 . . 120.87(13) ?
C12 C11 C6 . . 119.87(13) ?
C13 C12 C11 . . 120.82(14) ?
C12 C13 C14 . . 119.67(13) ?
C15 C14 C13 . . 119.86(13) ?
C15 C14 C17 . . 119.48(14) ?
C13 C14 C17 . . 120.60(14) ?
C16 C15 C14 . . 120.19(14) ?
C15 C16 C11 . . 120.21(14) ?
O1 C17 C14 . . 124.89(15) ?
C19 C18 C23 . . 118.96(13) ?
C19 C18 C10 . . 118.90(13) ?
C23 C18 C10 . . 122.09(13) ?
C20 C19 C18 . . 120.44(13) ?
C21 C20 C19 . . 120.30(14) ?
C20 C21 C22 . . 119.80(14) ?
C20 C21 C24 . . 118.44(13) ?
C22 C21 C24 . . 121.75(13) ?
C23 C22 C21 . . 119.76(13) ?
C22 C23 C18 . . 120.71(13) ?
O2 C24 C21 . . 125.31(15) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 N2 . . . . -0.40(18) ?
C3 N2 C1 N1 . . . . 0.17(18) ?
C4 N2 C1 N1 . . . . 179.49(13) ?
C1 N1 C2 C3 . . . . 0.49(18) ?
N1 C2 C3 N2 . . . . -0.39(18) ?
C1 N2 C3 C2 . . . . 0.14(17) ?
C4 N2 C3 C2 . . . . -179.18(14) ?
C1 N2 C4 C5 . . . . 134.02(15) ?
C3 N2 C4 C5 . . . . -46.79(19) ?
N2 C4 C5 C10 . . . . 104.25(15) ?
N2 C4 C5 C6 . . . . -74.77(16) ?
C10 C5 C6 C7 . . . . 2.5(2) ?
C4 C5 C6 C7 . . . . -178.47(13) ?
C10 C5 C6 C11 . . . . -177.13(12) ?
C4 C5 C6 C11 . . . . 1.89(19) ?
C5 C6 C7 C8 . . . . -1.5(2) ?
C11 C6 C7 C8 . . . . 178.11(13) ?
C6 C7 C8 C9 . . . . -0.5(2) ?
C7 C8 C9 C10 . . . . 1.5(2) ?
C8 C9 C10 C5 . . . . -0.6(2) ?
C8 C9 C10 C18 . . . . -179.15(13) ?
C6 C5 C10 C9 . . . . -1.5(2) ?
C4 C5 C10 C9 . . . . 179.52(13) ?
C6 C5 C10 C18 . . . . 177.06(13) ?
C4 C5 C10 C18 . . . . -2.0(2) ?
C7 C6 C11 C16 . . . . -91.84(17) ?
C5 C6 C11 C16 . . . . 87.80(17) ?
C7 C6 C11 C12 . . . . 90.21(17) ?
C5 C6 C11 C12 . . . . -90.15(17) ?
C16 C11 C12 C13 . . . . -0.8(2) ?
C6 C11 C12 C13 . . . . 177.17(13) ?
C11 C12 C13 C14 . . . . -0.7(2) ?
C12 C13 C14 C15 . . . . 1.4(2) ?
C12 C13 C14 C17 . . . . -175.82(14) ?
C13 C14 C15 C16 . . . . -0.7(2) ?
C17 C14 C15 C16 . . . . 176.59(14) ?
C14 C15 C16 C11 . . . . -0.8(2) ?
C12 C11 C16 C15 . . . . 1.6(2) ?
C6 C11 C16 C15 . . . . -176.40(13) ?
C15 C14 C17 O1 . . . . 173.83(15) ?
C13 C14 C17 O1 . . . . -8.9(2) ?
C9 C10 C18 C19 . . . . 77.15(17) ?
C5 C10 C18 C19 . . . . -101.39(17) ?
C9 C10 C18 C23 . . . . -100.27(16) ?
C5 C10 C18 C23 . . . . 81.19(18) ?
C23 C18 C19 C20 . . . . -0.4(2) ?
C10 C18 C19 C20 . . . . -177.86(13) ?
C18 C19 C20 C21 . . . . 1.5(2) ?
C19 C20 C21 C22 . . . . -1.6(2) ?
C19 C20 C21 C24 . . . . 177.86(14) ?
C20 C21 C22 C23 . . . . 0.4(2) ?
C24 C21 C22 C23 . . . . -179.01(14) ?
C21 C22 C23 C18 . . . . 0.8(2) ?
C19 C18 C23 C22 . . . . -0.8(2) ?
C10 C18 C23 C22 . . . . 176.61(13) ?
C20 C21 C24 O2 . . . . 175.89(15) ?
C22 C21 C24 O2 . . . . -4.7(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_CW_SB_MO_181018
_database_code_depnum_ccdc_archive 'CCDC 1876236'
loop_
_audit_author_name
_audit_author_address
'Christian W?rtele'
;Uni G?ttingen
Germany
;
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            sbe1-01-05
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H128 Cu F6 N12 O2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         1949.53

_chemical_melting_point          ?

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

_cell_length_a                   15.9483(12)
_cell_length_b                   18.9098(17)
_cell_length_c                   20.1274(15)
_cell_angle_alpha                93.485(2)
_cell_angle_beta                 110.627(3)
_cell_angle_gamma                109.075(2)
_cell_volume                     5261.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    230
_cell_measurement_theta_min      3.3517
_cell_measurement_theta_max      23.2203
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.116
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2044

_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            134868
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             19273
_reflns_number_gt                14867
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2336
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         19273
_refine_ls_number_parameters     1400
_refine_ls_number_restraints     1462
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+25.0504P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.804
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N4 0.8227(3) 0.1787(2) 0.3772(2) 0.0270(8) Uani d U . . 1.0 . .
N N5 0.7176(3) 0.4861(2) 0.5323(2) 0.0310(9) Uani d U . . 1.0 . .
N N7 1.1467(3) 0.2802(2) 0.7068(2) 0.0302(9) Uani d U . D 1.0 . .
N N8 1.0571(4) 0.5294(2) 0.8360(2) 0.0414(11) Uani d U . D 1.0 . .
N N9 0.8719(3) 0.2068(3) 0.8379(3) 0.0516(13) Uani d U . D 1.0 . .
N N10 0.4743(3) 0.1452(3) 0.0644(2) 0.0378(10) Uani d U . D 1.0 . .
N N11 0.3563(3) 0.3802(2) 0.1911(2) 0.0338(9) Uani d U . D 1.0 . .
N N12 0.1857(3) 0.0639(2) 0.1948(2) 0.0333(9) Uani d U . D 1.0 . .
C C2 0.7098(4) 0.1351(3) 0.4175(3) 0.0394(12) Uani d U . . 1.0 . .
H H2A 0.6544 0.1027 0.4236 0.047 Uiso calc U P R 0.744(4) A 1
H H2B 0.679 0.1038 0.4438 0.047 Uiso calc U P R 0.256(4) A 2
C C3 0.7522(3) 0.1138(3) 0.3770(3) 0.0303(10) Uani d U . . 1.0 . .
H H3 0.7361 0.0635 0.353 0.036 Uiso calc U . R 1.0 . .
C C5 0.6725(4) 0.3842(3) 0.5763(3) 0.0338(11) Uani d U . . 1.0 . .
H H5A 0.6424 0.3491 0.6004 0.041 Uiso calc U P R 0.744(4) A 1
H H5B 0.6668 0.3529 0.6108 0.041 Uiso calc U P R 0.256(4) A 2
C C6 0.6796(4) 0.4574(3) 0.5807(3) 0.0330(10) Uani d U . . 1.0 . .
H H6 0.6617 0.4841 0.6115 0.04 Uiso calc U . R 1.0 . .
C C10 1.2091(3) 0.3072(3) 0.7838(2) 0.0323(10) Uani d U . . 1.0 . .
H H10A 1.2681 0.3509 0.7898 0.039 Uiso calc U . R 1.0 . .
H H10B 1.229 0.2659 0.8036 0.039 Uiso calc U . R 1.0 . .
C C11 1.1998(3) 0.2743(3) 0.6628(3) 0.0328(10) Uani d U . . 1.0 . .
H H11A 1.2452 0.2493 0.6863 0.039 Uiso calc U . R 1.0 . .
H H11B 1.2385 0.3263 0.6604 0.039 Uiso calc U . R 1.0 . .
C C12 1.1349(3) 0.2295(3) 0.5867(3) 0.0273(9) Uani d U . . 1.0 . .
C C13 1.1637(3) 0.2458(3) 0.5293(3) 0.0286(9) Uani d U . . 1.0 . .
H H13 1.2221 0.2873 0.538 0.034 Uiso calc U . R 1.0 . .
C C14 1.1083(3) 0.2025(2) 0.4606(3) 0.0276(9) Uani d U . . 1.0 . .
H H14 1.1289 0.2146 0.4224 0.033 Uiso calc U . R 1.0 . .
C C15 1.0226(3) 0.1409(2) 0.4460(2) 0.0241(9) Uani d U . . 1.0 . .
C C16 0.9931(3) 0.1257(3) 0.5029(2) 0.0292(10) Uani d U . . 1.0 . .
H H16 0.9343 0.0848 0.4941 0.035 Uiso calc U . R 1.0 . .
C C17 1.0483(3) 0.1694(3) 0.5719(3) 0.0308(10) Uani d U . . 1.0 . .
H H17 1.0267 0.1582 0.6098 0.037 Uiso calc U . R 1.0 . .
C C18 0.9648(3) 0.0926(3) 0.3722(2) 0.0250(9) Uani d U . . 1.0 . .
C C19 0.9758(3) 0.0243(3) 0.3557(3) 0.0285(10) Uani d U . . 1.0 . .
H H19 1.0212 0.0099 0.3914 0.034 Uiso calc U . R 1.0 . .
C C20 0.9220(3) -0.0224(3) 0.2883(3) 0.0316(10) Uani d U . . 1.0 . .
H H20 0.9312 -0.0683 0.2775 0.038 Uiso calc U . R 1.0 . .
C C21 0.8539(3) -0.0023(3) 0.2360(2) 0.0308(10) Uani d U . . 1.0 . .
H H21 0.8153 -0.0355 0.1901 0.037 Uiso calc U . R 1.0 . .
C C22 0.8420(3) 0.0657(3) 0.2504(2) 0.0284(9) Uani d U . . 1.0 . .
C C23 0.8978(3) 0.1141(3) 0.3185(2) 0.0240(9) Uani d U . . 1.0 . .
C C24 0.8849(3) 0.1873(3) 0.3366(3) 0.0270(9) Uani d U . . 1.0 . .
H H24A 0.9489 0.2275 0.3656 0.032 Uiso calc U . R 1.0 . .
H H24B 0.8561 0.2039 0.2911 0.032 Uiso calc U . R 1.0 . .
H H227 0.408(3) 0.367(4) 0.198(4) 0.06(2) Uiso d . . D 1.0 . .
H H226 0.2476(18) 0.070(3) 0.209(3) 0.047(16) Uiso d . . D 1.0 . .
H H225 0.500(5) 0.181(3) 0.105(2) 0.08(2) Uiso d . . D 1.0 . .
H H224 0.860(6) 0.245(4) 0.817(4) 0.11(3) Uiso d . . D 1.0 . .
H H223 1.064(4) 0.512(3) 0.7965(19) 0.037(15) Uiso d . . D 1.0 . .
H H222 1.114(3) 0.310(2) 0.692(3) 0.028(13) Uiso d . . D 1.0 . .
C C25 0.7658(4) 0.0839(3) 0.1934(2) 0.0313(10) Uani d U . . 1.0 . .
C C26 0.7885(4) 0.1435(3) 0.1576(3) 0.0369(11) Uani d U . . 1.0 . .
H H26 0.8543 0.1737 0.1688 0.044 Uiso calc U . R 1.0 . .
C C27 0.7160(4) 0.1596(3) 0.1055(3) 0.0391(12) Uani d U . . 1.0 . .
H H27 0.7329 0.2005 0.0816 0.047 Uiso calc U . R 1.0 . .
C C28 0.6204(4) 0.1170(3) 0.0884(3) 0.0389(11) Uani d U . . 1.0 . .
C C29 0.5972(4) 0.0569(4) 0.1236(3) 0.0520(15) Uani d U . . 1.0 . .
H H29 0.5314 0.0272 0.1127 0.062 Uiso calc U . R 1.0 . .
C C30 0.6696(4) 0.0400(3) 0.1748(3) 0.0459(13) Uani d U . . 1.0 . .
H H30 0.6526 -0.0022 0.1971 0.055 Uiso calc U . R 1.0 . .
C C31 0.5408(4) 0.1352(4) 0.0334(3) 0.0436(13) Uani d U . . 1.0 . .
H H31A 0.5694 0.1825 0.0176 0.052 Uiso calc U . R 1.0 . .
H H31B 0.5049 0.0931 -0.0096 0.052 Uiso calc U . R 1.0 . .
C C32 0.3902(3) 0.1548(3) 0.0109(2) 0.0309(10) Uani d U . . 1.0 . .
H H32A 0.3515 0.1076 -0.0267 0.037 Uiso calc U . R 1.0 . .
H H32B 0.4124 0.1972 -0.013 0.037 Uiso calc U . R 1.0 . .
C C33 1.1338(4) 0.5150(3) 0.8934(3) 0.0402(13) Uani d U . . 1.0 . .
H H33A 1.1312 0.5278 0.9409 0.048 Uiso calc U . R 1.0 . .
H H33B 1.1977 0.5478 0.8953 0.048 Uiso calc U . R 1.0 . .
C C34 1.0745(4) 0.6103(3) 0.8390(3) 0.0452(13) Uani d U . . 1.0 . .
H H34A 1.1344 0.636 0.8315 0.054 Uiso calc U . R 1.0 . .
H H34B 1.0831 0.634 0.8874 0.054 Uiso calc U . R 1.0 . .
C C35 0.9902(4) 0.6210(3) 0.7811(3) 0.0398(12) Uani d U . . 1.0 . .
C C36 0.9035(4) 0.6043(3) 0.7884(3) 0.0367(11) Uani d U . . 1.0 . .
H H36 0.8972 0.5867 0.8303 0.044 Uiso calc U . R 1.0 . .
C C37 0.8248(4) 0.6128(3) 0.7354(2) 0.0309(10) Uani d U . . 1.0 . .
H H37 0.7656 0.6009 0.7414 0.037 Uiso calc U . R 1.0 . .
C C38 0.8328(4) 0.6385(2) 0.6737(3) 0.0319(10) Uani d U . . 1.0 . .
C C39 0.9210(4) 0.6537(3) 0.6656(3) 0.0416(12) Uani d U . . 1.0 . .
H H39 0.9274 0.6704 0.6234 0.05 Uiso calc U . R 1.0 . .
C C40 0.9984(4) 0.6445(3) 0.7183(3) 0.0454(13) Uani d U . . 1.0 . .
H H40 1.057 0.6542 0.7119 0.054 Uiso calc U . R 1.0 . .
C C41 0.7484(3) 0.6504(2) 0.6201(2) 0.0291(10) Uani d U . . 1.0 . .
C C42 0.7124(4) 0.6996(2) 0.6448(3) 0.0332(10) Uani d U . . 1.0 . .
H H42 0.7428 0.7247 0.6943 0.04 Uiso calc U . R 1.0 . .
C C43 0.6334(4) 0.7130(2) 0.5990(3) 0.0332(11) Uani d U . . 1.0 . .
H H43 0.6107 0.7476 0.6168 0.04 Uiso calc U . R 1.0 . .
C C44 0.5880(4) 0.6758(2) 0.5276(2) 0.0312(10) Uani d U . . 1.0 . .
H H44 0.5342 0.6853 0.496 0.037 Uiso calc U . R 1.0 . .
C C45 0.6198(3) 0.6244(2) 0.5011(2) 0.0268(9) Uani d U . . 1.0 . .
C C46 0.7030(3) 0.6131(2) 0.5471(2) 0.0272(9) Uani d U . . 1.0 . .
C C47 0.7436(3) 0.5637(2) 0.5163(3) 0.0314(10) Uani d U . . 1.0 . .
H H47A 0.7196 0.5596 0.4631 0.038 Uiso calc U . R 1.0 . .
H H47B 0.8148 0.5889 0.5363 0.038 Uiso calc U . R 1.0 . .
C C48 0.5642(3) 0.5825(2) 0.4245(2) 0.0285(10) Uani d U . . 1.0 . .
C C49 0.5445(4) 0.6217(3) 0.3679(3) 0.0330(11) Uani d U . . 1.0 . .
H H49 0.5696 0.6759 0.3782 0.04 Uiso calc U . R 1.0 . .
C C50 0.4891(4) 0.5830(3) 0.2973(3) 0.0362(11) Uani d U . . 1.0 . .
H H50 0.4772 0.611 0.2597 0.043 Uiso calc U . R 1.0 . .
C C51 0.4504(4) 0.5034(3) 0.2804(3) 0.0322(10) Uani d U . . 1.0 . .
C C52 0.4692(4) 0.4637(3) 0.3363(3) 0.0343(11) Uani d U . . 1.0 . .
H H52 0.4431 0.4095 0.3259 0.041 Uiso calc U . R 1.0 . .
C C53 0.5254(4) 0.5024(3) 0.4067(3) 0.0316(10) Uani d U . . 1.0 . .
H H53 0.5381 0.4743 0.4441 0.038 Uiso calc U . R 1.0 . .
C C54 0.3869(4) 0.4634(3) 0.2025(3) 0.0381(12) Uani d U . . 1.0 . .
H H54A 0.3288 0.4769 0.1868 0.046 Uiso calc U . R 1.0 . .
H H54B 0.4225 0.4825 0.1716 0.046 Uiso calc U . R 1.0 . .
C C55 0.2868(3) 0.3446(2) 0.1161(2) 0.0302(10) Uani d U . . 1.0 . .
H H55A 0.3084 0.3744 0.0824 0.036 Uiso calc U . R 1.0 . .
H H55B 0.2229 0.3454 0.1103 0.036 Uiso calc U . R 1.0 . .
C C56 0.9664(3) 0.2390(3) 0.8990(3) 0.0313(10) Uani d U . . 1.0 . .
H H56A 0.99 0.1975 0.9128 0.038 Uiso calc U . R 1.0 . .
H H56B 0.9593 0.2621 0.9412 0.038 Uiso calc U . R 1.0 . .
C C57 0.8008(4) 0.1515(3) 0.8570(3) 0.0482(14) Uani d U . . 1.0 . .
H H57A 0.8048 0.1727 0.9047 0.058 Uiso calc U . R 1.0 . .
H H57B 0.8156 0.1046 0.8614 0.058 Uiso calc U . R 1.0 . .
C C58 0.6986(4) 0.1310(3) 0.8008(3) 0.0439(13) Uani d U . . 1.0 . .
C C59 0.6348(4) 0.0567(3) 0.7735(3) 0.0513(16) Uani d U . . 1.0 . .
H H59 0.6559 0.0163 0.7871 0.062 Uiso calc U . R 1.0 . .
C C60 0.5397(4) 0.0398(3) 0.7264(3) 0.0464(14) Uani d U . . 1.0 . .
H H60 0.4964 -0.012 0.7099 0.056 Uiso calc U . R 1.0 . .
C C61 0.5071(3) 0.0963(3) 0.7031(3) 0.0338(11) Uani d U . . 1.0 . .
C C62 0.5710(4) 0.1701(3) 0.7307(5) 0.081(3) Uani d U . . 1.0 . .
H H62 0.5503 0.2106 0.7165 0.098 Uiso calc U . R 1.0 . .
C C63 0.6654(4) 0.1871(4) 0.7790(5) 0.094(3) Uani d U . . 1.0 . .
H H63 0.7079 0.239 0.7972 0.113 Uiso calc U . R 1.0 . .
C C64 0.4053(3) 0.0828(2) 0.6539(3) 0.0263(9) Uani d U . . 1.0 . .
C C65 0.3480(3) 0.1025(3) 0.6848(3) 0.0309(10) Uani d U . . 1.0 . .
H H65 0.3728 0.1195 0.7357 0.037 Uiso calc U . R 1.0 . .
C C66 0.2562(3) 0.0977(3) 0.6424(2) 0.0297(10) Uani d U . . 1.0 . .
H H66 0.217 0.1094 0.6642 0.036 Uiso calc U . R 1.0 . .
C C67 0.2216(3) 0.0758(3) 0.5679(2) 0.0258(9) Uani d U . . 1.0 . .
H H67 0.1592 0.0742 0.5385 0.031 Uiso calc U . R 1.0 . .
C C68 0.2773(3) 0.0558(2) 0.5352(2) 0.0221(8) Uani d U . . 1.0 . .
C C69 0.3691(3) 0.0573(2) 0.5789(2) 0.0234(9) Uani d U . . 1.0 . .
C C70 0.4281(3) 0.0324(3) 0.5434(3) 0.0296(10) Uani d U . . 1.0 . .
H H70A 0.4789 0.0209 0.581 0.036 Uiso calc U P R 0.744(4) A 1
H H70B 0.3851 -0.0154 0.5072 0.036 Uiso calc U P R 0.744(4) A 1
H H70D 0.4435 -0.0103 0.5638 0.036 Uiso calc U P R 0.256(4) A 2
H H70E 0.3896 0.0141 0.4907 0.036 Uiso calc U P R 0.256(4) A 2
C C71 0.2398(3) 0.0395(2) 0.4546(2) 0.0224(8) Uani d U . . 1.0 . .
C C72 0.2049(3) -0.0329(2) 0.4123(2) 0.0260(9) Uani d U . . 1.0 . .
H H72 0.2045 -0.0756 0.4349 0.031 Uiso calc U . R 1.0 . .
C C73 0.1705(3) -0.0433(2) 0.3369(3) 0.0276(9) Uani d U . . 1.0 . .
H H73 0.1488 -0.0929 0.309 0.033 Uiso calc U . R 1.0 . .
C C74 0.1672(3) 0.0177(2) 0.3017(2) 0.0253(9) Uani d U . . 1.0 . .
C C75 0.2007(4) 0.0903(3) 0.3444(3) 0.0311(10) Uani d U . . 1.0 . .
H H75 0.1989 0.1328 0.3218 0.037 Uiso calc U . R 1.0 . .
C C76 0.2363(3) 0.1007(3) 0.4194(2) 0.0282(10) Uani d U . . 1.0 . .
H H76 0.2588 0.1504 0.4474 0.034 Uiso calc U . R 1.0 . .
C C77 0.1256(4) 0.0073(3) 0.2206(2) 0.0329(10) Uani d U . . 1.0 . .
H H77A 0.1175 -0.0441 0.199 0.039 Uiso calc U . R 1.0 . .
H H77B 0.0609 0.0106 0.2044 0.039 Uiso calc U . R 1.0 . .
C C78 0.1391(3) 0.0644(2) 0.1176(2) 0.0256(9) Uani d U . . 1.0 . .
H H78A 0.0781 0.0726 0.1083 0.031 Uiso calc U . R 1.0 . .
H H78B 0.1235 0.0145 0.0881 0.031 Uiso calc U . R 1.0 . .
C C79 1.1567(3) 0.3318(3) 0.8254(2) 0.0275(9) Uani d U . . 1.0 . .
C C80 1.1708(3) 0.4099(3) 0.8409(2) 0.0312(10) Uani d U . . 1.0 . .
C C81 1.1204(4) 0.4312(3) 0.8780(2) 0.0325(10) Uani d U . . 1.0 . .
C C82 1.0541(3) 0.3767(3) 0.8968(2) 0.0281(9) Uani d U . . 1.0 . .
C C83 1.0396(3) 0.2988(3) 0.8803(2) 0.0259(9) Uani d U . . 1.0 . .
C C84 1.0901(3) 0.2768(2) 0.8439(2) 0.0241(9) Uani d U . . 1.0 . .
C C85 1.2403(4) 0.4691(3) 0.8175(3) 0.0431(13) Uani d U . . 1.0 . .
H H85A 1.2176 0.5117 0.8075 0.052 Uiso calc U . R 1.0 . .
H H85B 1.2394 0.4455 0.7718 0.052 Uiso calc U . R 1.0 . .
C C86 1.3444(4) 0.5014(4) 0.8741(4) 0.066(2) Uani d U . . 1.0 . .
H H86A 1.3854 0.5389 0.856 0.098 Uiso calc U . R 1.0 . .
H H86B 1.3682 0.4598 0.8835 0.098 Uiso calc U . R 1.0 . .
H H86C 1.3463 0.526 0.9192 0.098 Uiso calc U . R 1.0 . .
C C87 0.9976(4) 0.4003(3) 0.9345(3) 0.0398(12) Uani d U . . 1.0 . .
H H87A 0.9342 0.3585 0.921 0.048 Uiso calc U . R 1.0 . .
H H87B 0.9858 0.4457 0.9178 0.048 Uiso calc U . R 1.0 . .
C C88 1.0510(6) 0.4192(4) 1.0172(3) 0.0603(19) Uani d U . . 1.0 . .
H H88A 1.0592 0.3735 1.0343 0.09 Uiso calc U . R 1.0 . .
H H88B 1.0134 0.4363 1.0393 0.09 Uiso calc U . R 1.0 . .
H H88C 1.1145 0.4598 1.0308 0.09 Uiso calc U . R 1.0 . .
C C89 1.0713(3) 0.1924(2) 0.8239(2) 0.0264(9) Uani d U . . 1.0 . .
H H89A 1.0834 0.1837 0.7797 0.032 Uiso calc U . R 1.0 . .
H H89B 1.0025 0.1622 0.8125 0.032 Uiso calc U . R 1.0 . .
C C90 1.1342(3) 0.1633(3) 0.8840(2) 0.0305(10) Uani d U . . 1.0 . .
H H90A 1.1125 0.1076 0.8707 0.046 Uiso calc U . R 1.0 . .
H H90B 1.1283 0.1768 0.9296 0.046 Uiso calc U . R 1.0 . .
H H90C 1.2017 0.1867 0.8902 0.046 Uiso calc U . R 1.0 . .
C C91 0.3282(3) 0.1718(3) 0.0467(2) 0.0253(9) Uani d U . . 1.0 . .
C C92 0.2637(3) 0.1117(2) 0.0630(2) 0.0249(9) Uani d U . . 1.0 . .
C C93 0.2057(3) 0.1275(2) 0.0958(2) 0.0232(9) Uani d U . . 1.0 . .
C C94 0.2118(3) 0.2029(2) 0.1131(2) 0.0243(9) Uani d U . . 1.0 . .
C C95 0.2778(3) 0.2628(2) 0.0973(2) 0.0244(9) Uani d U . . 1.0 . .
C C96 0.3375(3) 0.2481(2) 0.0661(2) 0.0248(9) Uani d U . . 1.0 . .
C C97 0.2581(4) 0.0306(3) 0.0462(2) 0.0297(10) Uani d U . . 1.0 . .
H H97A 0.2465 0.0039 0.0848 0.036 Uiso calc U . R 1.0 . .
H H97B 0.3208 0.0321 0.0466 0.036 Uiso calc U . R 1.0 . .
C C98 0.1783(4) -0.0146(3) -0.0270(3) 0.0386(12) Uani d U . . 1.0 . .
H H98A 0.1923 0.0089 -0.0658 0.058 Uiso calc U . R 1.0 . .
H H98B 0.1162 -0.0144 -0.0286 0.058 Uiso calc U . R 1.0 . .
H H98C 0.1751 -0.0673 -0.0334 0.058 Uiso calc U . R 1.0 . .
C C99 0.1485(3) 0.2195(3) 0.1477(2) 0.0300(10) Uani d U . . 1.0 . .
H H99A 0.1829 0.2712 0.1786 0.036 Uiso calc U . R 1.0 . .
H H99B 0.137 0.1825 0.1793 0.036 Uiso calc U . R 1.0 . .
C C100 0.0506(4) 0.2150(3) 0.0921(3) 0.0404(12) Uani d U . . 1.0 . .
H H10D 0.0614 0.2507 0.06 0.061 Uiso calc U . R 1.0 . .
H H10E 0.014 0.2284 0.1176 0.061 Uiso calc U . R 1.0 . .
H H10F 0.0142 0.1629 0.0634 0.061 Uiso calc U . R 1.0 . .
C C101 0.4132(4) 0.3135(3) 0.0549(2) 0.0329(11) Uani d U . . 1.0 . .
H H10G 0.4688 0.2988 0.0593 0.04 Uiso calc U . R 1.0 . .
H H10H 0.4364 0.3582 0.094 0.04 Uiso calc U . R 1.0 . .
C C102 0.3769(4) 0.3370(3) -0.0190(3) 0.0384(12) Uani d U . . 1.0 . .
H H10I 0.3621 0.2954 -0.0579 0.058 Uiso calc U . R 1.0 . .
H H10J 0.4271 0.3829 -0.0203 0.058 Uiso calc U . R 1.0 . .
H H10K 0.3185 0.3475 -0.0256 0.058 Uiso calc U . R 1.0 . .
O O2 0.8235(5) 0.3283(3) 0.7239(3) 0.0408(15) Uani d U P D 0.55 B 8
C C107 0.8683(15) 0.2473(7) 0.6547(10) 0.048(3) Uani d U P D 0.55 B 8
H H10L 0.7981 0.2212 0.6305 0.072 Uiso calc U P R 0.55 B 8
H H10M 0.8947 0.2181 0.6894 0.072 Uiso calc U P R 0.55 B 8
H H10N 0.8969 0.2515 0.6186 0.072 Uiso calc U P R 0.55 B 8
C C108 0.8918(7) 0.3259(6) 0.6942(5) 0.042(2) Uani d U P D 0.55 B 8
H H10O 0.9568 0.3433 0.7339 0.051 Uiso calc U P R 0.55 B 8
H H10P 0.8938 0.3616 0.6604 0.051 Uiso calc U P R 0.55 B 8
C C109 0.8339(9) 0.4026(6) 0.7522(6) 0.051(2) Uani d U P D 0.55 B 8
H H10Q 0.8227 0.4315 0.7127 0.061 Uiso calc U P R 0.55 B 8
H H10R 0.9007 0.43 0.7885 0.061 Uiso calc U P R 0.55 B 8
C C110 0.7639(12) 0.3988(11) 0.7869(7) 0.057(3) Uani d U P D 0.55 B 8
H H11D 0.77 0.3655 0.8223 0.085 Uiso calc U P R 0.55 B 8
H H11E 0.698 0.3784 0.7497 0.085 Uiso calc U P R 0.55 B 8
H H11F 0.7778 0.4502 0.8115 0.085 Uiso calc U P R 0.55 B 8
O O1 0.9985(7) 0.3651(7) 0.6457(6) 0.053(3) Uani d U P D 0.38 C 9
C C103 1.0904(11) 0.4301(9) 0.5849(9) 0.047(3) Uani d U P D 0.38 C 9
H H10S 1.0683 0.386 0.5462 0.071 Uiso calc U P R 0.38 C 9
H H10T 1.1464 0.4298 0.6258 0.071 Uiso calc U P R 0.38 C 9
H H10U 1.1086 0.4773 0.5667 0.071 Uiso calc U P R 0.38 C 9
C C104 1.0113(13) 0.4257(10) 0.6093(11) 0.0670(8) Uani d U P D 0.38 C 9
H H10V 1.0285 0.474 0.642 0.08 Uiso calc U P R 0.38 C 9
H H10W 0.9509 0.4171 0.5671 0.08 Uiso calc U P R 0.38 C 9
C C105 0.9189(13) 0.3465(9) 0.6673(12) 0.068(5) Uani d U P D 0.38 C 9
H H10X 0.8652 0.3571 0.6319 0.081 Uiso calc U P R 0.38 C 9
H H304 0.9387 0.378 0.7153 0.081 Uiso calc U P R 0.38 C 9
C C106 0.887(3) 0.2635(10) 0.6709(17) 0.048(3) Uani d U P D 0.38 C 9
H H300 0.9332 0.2428 0.6652 0.072 Uiso calc U P R 0.38 C 9
H H301 0.823 0.2358 0.6321 0.072 Uiso calc U P R 0.38 C 9
H H302 0.8828 0.2576 0.7179 0.072 Uiso calc U P R 0.38 C 9
O O3 0.6601(6) 0.3640(5) 0.8399(4) 0.0433(19) Uani d U P D 0.45 D 7
C C111 0.747(2) 0.396(2) 0.7656(11) 0.074(3) Uani d U P D 0.45 D 7
H H11G 0.706 0.3437 0.7383 0.111 Uiso calc U P R 0.45 D 7
H H11H 0.8118 0.4084 0.7658 0.111 Uiso calc U P R 0.45 D 7
H H11I 0.7191 0.4316 0.7428 0.111 Uiso calc U P R 0.45 D 7
C C112 0.7533(11) 0.4013(10) 0.8422(9) 0.074(3) Uani d U P D 0.45 D 7
H H2A1 0.7972 0.3769 0.8699 0.089 Uiso calc U P R 0.45 D 7
H H2A2 0.7789 0.4555 0.8664 0.089 Uiso calc U P R 0.45 D 7
C C113 0.6420(12) 0.3551(10) 0.9040(9) 0.074(3) Uani d U P D 0.45 D 7
H H11J 0.6542 0.4057 0.9305 0.089 Uiso calc U P R 0.45 D 7
H H11K 0.6867 0.3338 0.9359 0.089 Uiso calc U P R 0.45 D 7
C C114 0.5372(13) 0.3018(10) 0.8855(12) 0.074(3) Uani d U P D 0.45 D 7
H H11L 0.4934 0.3165 0.846 0.111 Uiso calc U P R 0.45 D 7
H H11M 0.5219 0.3058 0.9283 0.111 Uiso calc U P R 0.45 D 7
H H11N 0.5296 0.249 0.8703 0.111 Uiso calc U P R 0.45 D 7
Cu Cu1 0.71516(15) 0.27216(6) 0.49900(11) 0.0360(4) Uani d U P . 0.744(4) A 1
N N1 0.7610(5) 0.2134(3) 0.4496(3) 0.0289(13) Uani d U P . 0.744(4) A 1
N N2 0.7136(5) 0.3680(3) 0.5332(4) 0.0314(14) Uani d U P . 0.744(4) A 1
N N3 0.5867(7) 0.1876(6) 0.4948(5) 0.042(2) Uani d U P . 0.744(4) A 1
N N6 0.4747(4) 0.0901(3) 0.5069(3) 0.0257(10) Uani d U P . 0.744(4) A 1
C C1 0.8296(6) 0.2367(4) 0.4239(4) 0.0318(17) Uani d U P . 0.744(4) A 1
H H1 0.8768 0.287 0.4366 0.038 Uiso calc U P R 0.744(4) A 1
C C4 0.7406(6) 0.4307(4) 0.5076(5) 0.0342(18) Uani d U P . 0.744(4) A 1
H H4 0.7727 0.4358 0.4754 0.041 Uiso calc U P R 0.744(4) A 1
C C7 0.5634(6) 0.1463(4) 0.5411(5) 0.0322(13) Uani d U P . 0.744(4) A 1
H H7 0.603 0.1547 0.5911 0.039 Uiso calc U P R 0.744(4) A 1
C C8 0.5115(6) 0.1557(5) 0.4298(5) 0.0467(18) Uani d U P . 0.744(4) A 1
H H8 0.5086 0.1738 0.3863 0.056 Uiso calc U P R 0.744(4) A 1
C C9 0.4415(5) 0.0954(4) 0.4344(4) 0.0384(16) Uani d U P . 0.744(4) A 1
H H9 0.3823 0.0634 0.3964 0.046 Uiso calc U P R 0.744(4) A 1
Cu Cu1A 0.6711(4) 0.26626(15) 0.4626(3) 0.0338(11) Uani d U P . 0.256(4) A 2
N N1A 0.7184(14) 0.2094(10) 0.4148(11) 0.030(4) Uani d U P . 0.256(4) A 2
N N2A 0.6758(14) 0.3622(10) 0.5006(11) 0.028(4) Uani d U P . 0.256(4) A 2
N N3A 0.607(2) 0.1886(18) 0.5182(13) 0.032(4) Uani d U P . 0.256(4) A 2
N N6A 0.5191(11) 0.0973(8) 0.5561(9) 0.0257(10) Uani d U P . 0.256(4) A 2
C C1A 0.7894(17) 0.2338(12) 0.3937(14) 0.033(5) Uani d U P . 0.256(4) A 2
H H1A 0.8163 0.2854 0.39 0.039 Uiso calc U P R 0.256(4) A 2
C C4A 0.7014(15) 0.4260(11) 0.4779(13) 0.027(4) Uani d U P . 0.256(4) A 2
H H4A 0.7079 0.4312 0.4332 0.032 Uiso calc U P R 0.256(4) A 2
C C7A 0.5209(17) 0.1406(12) 0.5083(14) 0.0322(13) Uani d U P . 0.256(4) A 2
H H7A 0.4641 0.1376 0.4692 0.039 Uiso calc U P R 0.256(4) A 2
C C8A 0.6655(14) 0.1726(11) 0.5772(11) 0.035(4) Uani d U P . 0.256(4) A 2
H H8A 0.7338 0.197 0.598 0.042 Uiso calc U P R 0.256(4) A 2
C C9A 0.6161(13) 0.1193(11) 0.6020(11) 0.034(4) Uani d U P . 0.256(4) A 2
H H9A 0.6414 0.0993 0.6434 0.041 Uiso calc U P R 0.256(4) A 2
F F1B 0.5930(17) 0.3337(11) 1.0064(8) 0.0670(8) Uani d U P D 0.15 E 3
Sb Sb1B 0.6001(5) 0.3309(3) 0.9176(3) 0.1169(17) Uani d U P D 0.15 E 3
F F2B 0.6073(18) 0.3295(12) 0.8284(8) 0.0670(8) Uani d U P D 0.15 E 3
F F3B 0.6880(15) 0.4299(8) 0.9474(10) 0.0670(8) Uani d U P D 0.15 E 3
F F4B 0.5169(12) 0.2327(8) 0.8874(9) 0.0670(8) Uani d U P D 0.15 E 3
F F5B 0.5042(14) 0.3666(12) 0.8786(14) 0.0670(8) Uani d U P D 0.15 E 3
F F6B 0.7046(11) 0.3051(13) 0.9552(13) 0.0670(8) Uani d U P D 0.15 E 3
Sb Sb1A 0.66353(7) 0.32454(6) 0.26411(6) 0.0375(3) Uani d U P . 0.37 F 4
F F1A 0.6483(10) 0.3117(8) 0.3499(6) 0.086(3) Uani d U P . 0.37 F 4
F F2A 0.6692(9) 0.3290(7) 0.1730(6) 0.074(3) Uani d U P . 0.37 F 4
F F3A 0.6845(14) 0.4280(8) 0.2817(10) 0.122(5) Uani d U P . 0.37 F 4
F F5A 0.5314(7) 0.3069(9) 0.2237(6) 0.076(3) Uani d U P . 0.37 F 4
F F4A 0.6447(15) 0.2258(10) 0.2516(10) 0.127(5) Uani d U P . 0.37 F 4
F F6A 0.7855(11) 0.3245(13) 0.2988(9) 0.133(5) Uani d U P . 0.37 F 4
F F5 1.1165(6) 0.5799(5) 0.5851(4) 0.0670(8) Uani d U P . 0.48 G 5
F F6 1.0402(6) 0.3772(5) 0.6073(4) 0.0670(8) Uani d U P . 0.48 G 5
Sb Sb1 1.07561(5) 0.47820(4) 0.59539(4) 0.03363(19) Uani d U P . 0.48 G 5
F F1 1.2052(6) 0.4863(5) 0.6312(4) 0.0670(8) Uani d U P . 0.48 G 5
F F2 0.9477(6) 0.4697(5) 0.5588(4) 0.0670(8) Uani d U P . 0.48 G 5
F F3 1.0662(6) 0.4483(5) 0.5023(5) 0.0670(8) Uani d U P . 0.48 G 5
F F4 1.0845(6) 0.5077(5) 0.6882(4) 0.0670(8) Uani d U P . 0.48 G 5
C C118 0.4328(15) 0.1559(10) 0.2477(9) 0.144(4) Uani d U P D 0.62 H 6
H H11O 0.39 0.1483 0.2738 0.216 Uiso calc U P R 0.62 H 6
H H11P 0.3944 0.1335 0.1961 0.216 Uiso calc U P R 0.62 H 6
H H11Q 0.479 0.1312 0.2674 0.216 Uiso calc U P R 0.62 H 6
C C117 0.4850(13) 0.2375(10) 0.2563(9) 0.144(4) Uani d U P D 0.62 H 6
H H11R 0.4373 0.2618 0.2376 0.173 Uiso calc U P R 0.62 H 6
H H11S 0.5217 0.2595 0.3086 0.173 Uiso calc U P R 0.62 H 6
C C116 0.6308(15) 0.3239(13) 0.2630(11) 0.144(4) Uani d U P D 0.62 H 6
H H11T 0.6594 0.3192 0.314 0.173 Uiso calc U P R 0.62 H 6
H H11U 0.6138 0.3698 0.2608 0.173 Uiso calc U P R 0.62 H 6
C C115 0.6950(14) 0.3233(12) 0.2236(10) 0.144(4) Uani d U P D 0.62 H 6
H H11V 0.756 0.3673 0.2466 0.216 Uiso calc U P R 0.62 H 6
H H11W 0.708 0.2761 0.2256 0.216 Uiso calc U P R 0.62 H 6
H H11X 0.663 0.3261 0.173 0.216 Uiso calc U P R 0.62 H 6
O O4 0.5517(11) 0.2572(9) 0.2201(6) 0.144(4) Uani d U P D 0.62 H 6


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N4 C1 . 1.349(8) ?
N4 C3 . 1.366(6) ?
N4 C1A . 1.39(2) ?
N4 C24 . 1.471(5) ?
N5 C4 . 1.340(8) ?
N5 C6 . 1.369(6) ?
N5 C4A . 1.42(2) ?
N5 C47 . 1.477(6) ?
N7 C11 . 1.447(6) ?
N7 C10 . 1.462(6) ?
N7 H222 . 0.891(19) ?
N8 C34 . 1.457(6) ?
N8 C33 . 1.470(6) ?
N8 H223 . 0.89(2) ?
N9 C57 . 1.452(7) ?
N9 C56 . 1.469(6) ?
N9 H224 . 0.89(2) ?
N10 C31 . 1.460(7) ?
N10 C32 . 1.468(6) ?
N10 H225 . 0.90(2) ?
N11 C54 . 1.464(6) ?
N11 C55 . 1.472(6) ?
N11 H227 . 0.90(2) ?
N12 C77 . 1.443(6) ?
N12 C78 . 1.469(5) ?
N12 H226 . 0.89(2) ?
C2 C3 . 1.344(7) ?
C2 N1A . 1.375(17) ?
C2 N1 . 1.413(8) ?
C2 H2A . 0.95 ?
C2 H2B . 0.95 ?
C3 H3 . 0.95 ?
C5 N2 . 1.331(8) ?
C5 C6 . 1.347(7) ?
C5 N2A . 1.578(19) ?
C5 H5A . 0.95 ?
C5 H5B . 0.95 ?
C6 H6 . 0.95 ?
C10 C79 . 1.522(7) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.513(7) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C17 . 1.390(7) ?
C12 C13 . 1.401(6) ?
C13 C14 . 1.376(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.395(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.396(6) ?
C15 C18 . 1.486(6) ?
C16 C17 . 1.382(7) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C19 . 1.394(6) ?
C18 C23 . 1.414(6) ?
C19 C20 . 1.377(7) ?
C19 H19 . 0.95 ?
C20 C21 . 1.395(6) ?
C20 H20 . 0.95 ?
C21 C22 . 1.388(7) ?
C21 H21 . 0.95 ?
C22 C23 . 1.403(7) ?
C22 C25 . 1.500(6) ?
C23 C24 . 1.505(6) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C30 . 1.381(8) ?
C25 C26 . 1.392(7) ?
C26 C27 . 1.394(7) ?
C26 H26 . 0.95 ?
C27 C28 . 1.372(8) ?
C27 H27 . 0.95 ?
C28 C29 . 1.393(8) ?
C28 C31 . 1.515(7) ?
C29 C30 . 1.392(7) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C91 . 1.511(7) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C81 . 1.525(6) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.520(7) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.377(8) ?
C35 C40 . 1.399(8) ?
C36 C37 . 1.396(7) ?
C36 H36 . 0.95 ?
C37 C38 . 1.394(7) ?
C37 H37 . 0.95 ?
C38 C39 . 1.410(8) ?
C38 C41 . 1.493(6) ?
C39 C40 . 1.385(7) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C42 . 1.392(7) ?
C41 C46 . 1.405(6) ?
C42 C43 . 1.386(7) ?
C42 H42 . 0.95 ?
C43 C44 . 1.377(7) ?
C43 H43 . 0.95 ?
C44 C45 . 1.392(7) ?
C44 H44 . 0.95 ?
C45 C46 . 1.418(6) ?
C45 C48 . 1.491(6) ?
C46 C47 . 1.509(7) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.396(6) ?
C48 C53 . 1.402(6) ?
C49 C50 . 1.378(7) ?
C49 H49 . 0.95 ?
C50 C51 . 1.394(6) ?
C50 H50 . 0.95 ?
C51 C52 . 1.390(7) ?
C51 C54 . 1.514(6) ?
C52 C53 . 1.377(7) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C95 . 1.519(6) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C83 . 1.512(7) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.523(7) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 C63 . 1.363(8) ?
C58 C59 . 1.374(8) ?
C59 C60 . 1.391(7) ?
C59 H59 . 0.95 ?
C60 C61 . 1.374(7) ?
C60 H60 . 0.95 ?
C61 C62 . 1.368(8) ?
C61 C64 . 1.499(6) ?
C62 C63 . 1.390(8) ?
C62 H62 . 0.95 ?
C63 H63 . 0.95 ?
C64 C65 . 1.397(7) ?
C64 C69 . 1.400(7) ?
C65 C66 . 1.381(7) ?
C65 H65 . 0.95 ?
C66 C67 . 1.384(6) ?
C66 H66 . 0.95 ?
C67 C68 . 1.403(6) ?
C67 H67 . 0.95 ?
C68 C69 . 1.408(6) ?
C68 C71 . 1.489(6) ?
C69 C70 . 1.528(6) ?
C70 N6A . 1.488(15) ?
C70 N6 . 1.496(6) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C70 H70D . 0.99 ?
C70 H70E . 0.99 ?
C71 C72 . 1.392(6) ?
C71 C76 . 1.400(6) ?
C72 C73 . 1.396(6) ?
C72 H72 . 0.95 ?
C73 C74 . 1.394(6) ?
C73 H73 . 0.95 ?
C74 C75 . 1.402(6) ?
C74 C77 . 1.502(6) ?
C75 C76 . 1.388(6) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 C93 . 1.519(6) ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 C84 . 1.397(7) ?
C79 C80 . 1.417(6) ?
C80 C81 . 1.402(7) ?
C80 C85 . 1.525(7) ?
C81 C82 . 1.393(7) ?
C82 C83 . 1.412(6) ?
C82 C87 . 1.515(7) ?
C83 C84 . 1.398(6) ?
C84 C89 . 1.526(6) ?
C85 C86 . 1.532(8) ?
C85 H85A . 0.99 ?
C85 H85B . 0.99 ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
C87 C88 . 1.533(7) ?
C87 H87A . 0.99 ?
C87 H87B . 0.99 ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 C90 . 1.535(6) ?
C89 H89A . 0.99 ?
C89 H89B . 0.99 ?
C90 H90A . 0.98 ?
C90 H90B . 0.98 ?
C90 H90C . 0.98 ?
C91 C92 . 1.405(6) ?
C91 C96 . 1.415(6) ?
C92 C93 . 1.404(6) ?
C92 C97 . 1.516(6) ?
C93 C94 . 1.411(6) ?
C94 C95 . 1.411(6) ?
C94 C99 . 1.509(7) ?
C95 C96 . 1.397(7) ?
C96 C101 . 1.512(6) ?
C97 C98 . 1.528(6) ?
C97 H97A . 0.99 ?
C97 H97B . 0.99 ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 C100 . 1.537(6) ?
C99 H99A . 0.99 ?
C99 H99B . 0.99 ?
C100 H10D . 0.98 ?
C100 H10E . 0.98 ?
C100 H10F . 0.98 ?
C101 C102 . 1.545(6) ?
C101 H10G . 0.99 ?
C101 H10H . 0.99 ?
C102 H10I . 0.98 ?
C102 H10J . 0.98 ?
C102 H10K . 0.98 ?
O2 C109 . 1.418(10) ?
O2 C108 . 1.427(10) ?
C107 C108 . 1.504(12) ?
C107 H10L . 0.98 ?
C107 H10M . 0.98 ?
C107 H10N . 0.98 ?
C108 H10O . 0.99 ?
C108 H10P . 0.99 ?
C109 C110 . 1.499(14) ?
C109 H10Q . 0.99 ?
C109 H10R . 0.99 ?
C110 H11D . 0.98 ?
C110 H11E . 0.98 ?
C110 H11F . 0.98 ?
O1 C104 . 1.394(13) ?
O1 C105 . 1.428(13) ?
C103 C104 . 1.487(12) ?
C103 H10S . 0.98 ?
C103 H10T . 0.98 ?
C103 H10U . 0.98 ?
C104 H10V . 0.99 ?
C104 H10W . 0.99 ?
C105 C106 . 1.499(15) ?
C105 H10X . 0.99 ?
C105 H304 . 0.99 ?
C106 H300 . 0.98 ?
C106 H301 . 0.98 ?
C106 H302 . 0.98 ?
O3 C112 . 1.403(13) ?
O3 C113 . 1.426(13) ?
C111 C112 . 1.505(15) ?
C111 H11G . 0.98 ?
C111 H11H . 0.98 ?
C111 H11I . 0.98 ?
C112 H2A1 . 0.99 ?
C112 H2A2 . 0.99 ?
C113 C114 . 1.537(12) ?
C113 H11J . 0.99 ?
C113 H11K . 0.99 ?
C114 H11L . 0.98 ?
C114 H11M . 0.98 ?
C114 H11N . 0.98 ?
Cu1 N2 . 1.911(6) ?
Cu1 N1 . 1.916(6) ?
Cu1 N3 . 2.117(10) ?
N1 C1 . 1.330(9) ?
N2 C4 . 1.323(9) ?
N3 C7 . 1.327(11) ?
N3 C8 . 1.357(13) ?
N6 C7 . 1.358(10) ?
N6 C9 . 1.387(9) ?
C1 H1 . 0.95 ?
C4 H4 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.346(10) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
Cu1A N1A . 1.888(17) ?
Cu1A N2A . 1.894(18) ?
Cu1A N3A . 2.12(3) ?
N1A C1A . 1.30(3) ?
N2A C4A . 1.30(3) ?
N3A C7A . 1.31(4) ?
N3A C8A . 1.35(3) ?
N6A C7A . 1.30(3) ?
N6A C9A . 1.39(2) ?
C1A H1A . 0.95 ?
C4A H4A . 0.95 ?
C7A H7A . 0.95 ?
C8A C9A . 1.31(3) ?
C8A H8A . 0.95 ?
C9A H9A . 0.95 ?
F1B Sb1B . 1.830(12) ?
Sb1B F4B . 1.806(12) ?
Sb1B F6B . 1.809(12) ?
Sb1B F5B . 1.818(12) ?
Sb1B F2B . 1.837(12) ?
Sb1B F3B . 1.841(12) ?
Sb1A F4A . 1.779(16) ?
Sb1A F6A . 1.820(14) ?
Sb1A F1A . 1.846(11) ?
Sb1A F3A . 1.862(15) ?
Sb1A F2A . 1.873(10) ?
Sb1A F5A . 1.874(10) ?
F5 Sb1 . 1.869(8) ?
F6 Sb1 . 1.863(9) ?
Sb1 F2 . 1.856(8) ?
Sb1 F4 . 1.858(8) ?
Sb1 F3 . 1.863(8) ?
Sb1 F1 . 1.883(8) ?
C118 C117 . 1.459(14) ?
C118 H11O . 0.98 ?
C118 H11P . 0.98 ?
C118 H11Q . 0.98 ?
C117 O4 . 1.455(14) ?
C117 H11R . 0.99 ?
C117 H11S . 0.99 ?
C116 O4 . 1.410(14) ?
C116 C115 . 1.501(15) ?
C116 H11T . 0.99 ?
C116 H11U . 0.99 ?
C115 H11V . 0.98 ?
C115 H11W . 0.98 ?
C115 H11X . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N4 C3 . . 108.5(4) ?
C3 N4 C1A . . 100.8(9) ?
C1 N4 C24 . . 123.5(4) ?
C3 N4 C24 . . 128.1(4) ?
C1A N4 C24 . . 124.7(9) ?
C4 N5 C6 . . 104.7(5) ?
C6 N5 C4A . . 110.4(9) ?
C4 N5 C47 . . 124.6(5) ?
C6 N5 C47 . . 130.1(4) ?
C4A N5 C47 . . 116.6(10) ?
C11 N7 C10 . . 112.4(4) ?
C11 N7 H222 . . 111.(3) ?
C10 N7 H222 . . 110.(3) ?
C34 N8 C33 . . 113.0(4) ?
C34 N8 H223 . . 108.(4) ?
C33 N8 H223 . . 101.(4) ?
C57 N9 C56 . . 111.5(4) ?
C57 N9 H224 . . 121.(6) ?
C56 N9 H224 . . 109.(6) ?
C31 N10 C32 . . 112.7(4) ?
C31 N10 H225 . . 116.(5) ?
C32 N10 H225 . . 111.(5) ?
C54 N11 C55 . . 110.8(4) ?
C54 N11 H227 . . 109.(4) ?
C55 N11 H227 . . 107.(4) ?
C77 N12 C78 . . 113.7(4) ?
C77 N12 H226 . . 118.(4) ?
C78 N12 H226 . . 114.(4) ?
C3 C2 N1A . . 109.0(8) ?
C3 C2 N1 . . 109.0(4) ?
C3 C2 H2A . . 125.5 ?
N1 C2 H2A . . 125.5 ?
C3 C2 H2B . . 125.5 ?
N1A C2 H2B . . 125.5 ?
C2 C3 N4 . . 106.5(4) ?
C2 C3 H3 . . 126.7 ?
N4 C3 H3 . . 126.7 ?
N2 C5 C6 . . 110.4(5) ?
C6 C5 N2A . . 104.3(7) ?
N2 C5 H5A . . 124.8 ?
C6 C5 H5A . . 124.8 ?
C6 C5 H5B . . 127.9 ?
N2A C5 H5B . . 127.9 ?
C5 C6 N5 . . 106.9(4) ?
C5 C6 H6 . . 126.5 ?
N5 C6 H6 . . 126.5 ?
N7 C10 C79 . . 110.6(4) ?
N7 C10 H10A . . 109.5 ?
C79 C10 H10A . . 109.5 ?
N7 C10 H10B . . 109.5 ?
C79 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
N7 C11 C12 . . 112.9(4) ?
N7 C11 H11A . . 109.0 ?
C12 C11 H11A . . 109.0 ?
N7 C11 H11B . . 109.0 ?
C12 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
C17 C12 C13 . . 118.2(4) ?
C17 C12 C11 . . 121.7(4) ?
C13 C12 C11 . . 120.0(4) ?
C14 C13 C12 . . 120.7(4) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C15 . . 121.3(4) ?
C13 C14 H14 . . 119.4 ?
C15 C14 H14 . . 119.4 ?
C14 C15 C16 . . 118.0(4) ?
C14 C15 C18 . . 121.0(4) ?
C16 C15 C18 . . 121.0(4) ?
C17 C16 C15 . . 120.9(4) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C12 . . 121.0(4) ?
C16 C17 H17 . . 119.5 ?
C12 C17 H17 . . 119.5 ?
C19 C18 C23 . . 119.2(4) ?
C19 C18 C15 . . 119.7(4) ?
C23 C18 C15 . . 121.1(4) ?
C20 C19 C18 . . 121.0(4) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C21 . . 119.8(4) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C22 C21 C20 . . 120.6(4) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 119.8(4) ?
C21 C22 C25 . . 118.9(4) ?
C23 C22 C25 . . 121.3(4) ?
C22 C23 C18 . . 119.5(4) ?
C22 C23 C24 . . 121.1(4) ?
C18 C23 C24 . . 119.3(4) ?
N4 C24 C23 . . 112.1(3) ?
N4 C24 H24A . . 109.2 ?
C23 C24 H24A . . 109.2 ?
N4 C24 H24B . . 109.2 ?
C23 C24 H24B . . 109.2 ?
H24A C24 H24B . . 107.9 ?
C30 C25 C26 . . 118.2(4) ?
C30 C25 C22 . . 119.6(4) ?
C26 C25 C22 . . 122.2(4) ?
C25 C26 C27 . . 120.8(5) ?
C25 C26 H26 . . 119.6 ?
C27 C26 H26 . . 119.6 ?
C28 C27 C26 . . 120.8(5) ?
C28 C27 H27 . . 119.6 ?
C26 C27 H27 . . 119.6 ?
C27 C28 C29 . . 118.7(5) ?
C27 C28 C31 . . 121.4(5) ?
C29 C28 C31 . . 119.9(5) ?
C30 C29 C28 . . 120.6(6) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C25 C30 C29 . . 120.9(5) ?
C25 C30 H30 . . 119.6 ?
C29 C30 H30 . . 119.6 ?
N10 C31 C28 . . 110.8(4) ?
N10 C31 H31A . . 109.5 ?
C28 C31 H31A . . 109.5 ?
N10 C31 H31B . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 108.1 ?
N10 C32 C91 . . 110.8(4) ?
N10 C32 H32A . . 109.5 ?
C91 C32 H32A . . 109.5 ?
N10 C32 H32B . . 109.5 ?
C91 C32 H32B . . 109.5 ?
H32A C32 H32B . . 108.1 ?
N8 C33 C81 . . 109.6(4) ?
N8 C33 H33A . . 109.8 ?
C81 C33 H33A . . 109.8 ?
N8 C33 H33B . . 109.8 ?
C81 C33 H33B . . 109.8 ?
H33A C33 H33B . . 108.2 ?
N8 C34 C35 . . 110.4(4) ?
N8 C34 H34A . . 109.6 ?
C35 C34 H34A . . 109.6 ?
N8 C34 H34B . . 109.6 ?
C35 C34 H34B . . 109.6 ?
H34A C34 H34B . . 108.1 ?
C36 C35 C40 . . 119.3(5) ?
C36 C35 C34 . . 120.2(5) ?
C40 C35 C34 . . 120.4(5) ?
C35 C36 C37 . . 121.1(5) ?
C35 C36 H36 . . 119.5 ?
C37 C36 H36 . . 119.5 ?
C38 C37 C36 . . 120.2(5) ?
C38 C37 H37 . . 119.9 ?
C36 C37 H37 . . 119.9 ?
C37 C38 C39 . . 118.4(4) ?
C37 C38 C41 . . 118.4(5) ?
C39 C38 C41 . . 123.2(4) ?
C40 C39 C38 . . 120.9(5) ?
C40 C39 H39 . . 119.6 ?
C38 C39 H39 . . 119.6 ?
C39 C40 C35 . . 120.1(5) ?
C39 C40 H40 . . 120.0 ?
C35 C40 H40 . . 120.0 ?
C42 C41 C46 . . 119.2(4) ?
C42 C41 C38 . . 117.8(4) ?
C46 C41 C38 . . 123.0(4) ?
C43 C42 C41 . . 121.6(4) ?
C43 C42 H42 . . 119.2 ?
C41 C42 H42 . . 119.2 ?
C44 C43 C42 . . 119.5(5) ?
C44 C43 H43 . . 120.3 ?
C42 C43 H43 . . 120.3 ?
C43 C44 C45 . . 120.9(4) ?
C43 C44 H44 . . 119.5 ?
C45 C44 H44 . . 119.5 ?
C44 C45 C46 . . 119.7(4) ?
C44 C45 C48 . . 118.4(4) ?
C46 C45 C48 . . 121.9(4) ?
C41 C46 C45 . . 119.1(4) ?
C41 C46 C47 . . 121.2(4) ?
C45 C46 C47 . . 119.7(4) ?
N5 C47 C46 . . 113.4(4) ?
N5 C47 H47A . . 108.9 ?
C46 C47 H47A . . 108.9 ?
N5 C47 H47B . . 108.9 ?
C46 C47 H47B . . 108.9 ?
H47A C47 H47B . . 107.7 ?
C49 C48 C53 . . 117.5(4) ?
C49 C48 C45 . . 120.8(4) ?
C53 C48 C45 . . 121.6(4) ?
C50 C49 C48 . . 121.1(4) ?
C50 C49 H49 . . 119.5 ?
C48 C49 H49 . . 119.5 ?
C49 C50 C51 . . 120.9(4) ?
C49 C50 H50 . . 119.5 ?
C51 C50 H50 . . 119.5 ?
C52 C51 C50 . . 118.5(4) ?
C52 C51 C54 . . 122.3(4) ?
C50 C51 C54 . . 119.1(4) ?
C53 C52 C51 . . 120.5(4) ?
C53 C52 H52 . . 119.8 ?
C51 C52 H52 . . 119.8 ?
C52 C53 C48 . . 121.6(4) ?
C52 C53 H53 . . 119.2 ?
C48 C53 H53 . . 119.2 ?
N11 C54 C51 . . 113.8(4) ?
N11 C54 H54A . . 108.8 ?
C51 C54 H54A . . 108.8 ?
N11 C54 H54B . . 108.8 ?
C51 C54 H54B . . 108.8 ?
H54A C54 H54B . . 107.7 ?
N11 C55 C95 . . 110.9(4) ?
N11 C55 H55A . . 109.5 ?
C95 C55 H55A . . 109.5 ?
N11 C55 H55B . . 109.5 ?
C95 C55 H55B . . 109.5 ?
H55A C55 H55B . . 108.0 ?
N9 C56 C83 . . 111.6(4) ?
N9 C56 H56A . . 109.3 ?
C83 C56 H56A . . 109.3 ?
N9 C56 H56B . . 109.3 ?
C83 C56 H56B . . 109.3 ?
H56A C56 H56B . . 108.0 ?
N9 C57 C58 . . 111.9(5) ?
N9 C57 H57A . . 109.2 ?
C58 C57 H57A . . 109.2 ?
N9 C57 H57B . . 109.2 ?
C58 C57 H57B . . 109.2 ?
H57A C57 H57B . . 107.9 ?
C63 C58 C59 . . 117.4(5) ?
C63 C58 C57 . . 120.2(5) ?
C59 C58 C57 . . 122.3(5) ?
C58 C59 C60 . . 121.1(5) ?
C58 C59 H59 . . 119.5 ?
C60 C59 H59 . . 119.5 ?
C61 C60 C59 . . 121.4(5) ?
C61 C60 H60 . . 119.3 ?
C59 C60 H60 . . 119.3 ?
C62 C61 C60 . . 117.1(5) ?
C62 C61 C64 . . 118.3(4) ?
C60 C61 C64 . . 124.5(4) ?
C61 C62 C63 . . 121.5(5) ?
C61 C62 H62 . . 119.3 ?
C63 C62 H62 . . 119.3 ?
C58 C63 C62 . . 121.5(6) ?
C58 C63 H63 . . 119.3 ?
C62 C63 H63 . . 119.3 ?
C65 C64 C69 . . 119.8(4) ?
C65 C64 C61 . . 117.3(4) ?
C69 C64 C61 . . 122.7(4) ?
C66 C65 C64 . . 121.0(4) ?
C66 C65 H65 . . 119.5 ?
C64 C65 H65 . . 119.5 ?
C65 C66 C67 . . 119.5(4) ?
C65 C66 H66 . . 120.3 ?
C67 C66 H66 . . 120.3 ?
C66 C67 C68 . . 120.9(4) ?
C66 C67 H67 . . 119.6 ?
C68 C67 H67 . . 119.6 ?
C67 C68 C69 . . 119.4(4) ?
C67 C68 C71 . . 118.2(4) ?
C69 C68 C71 . . 122.2(4) ?
C64 C69 C68 . . 119.3(4) ?
C64 C69 C70 . . 121.3(4) ?
C68 C69 C70 . . 119.4(4) ?
N6A C70 C69 . . 110.4(6) ?
N6 C70 C69 . . 114.5(4) ?
N6 C70 H70A . . 108.6 ?
C69 C70 H70A . . 108.6 ?
N6 C70 H70B . . 108.6 ?
C69 C70 H70B . . 108.6 ?
H70A C70 H70B . . 107.6 ?
N6A C70 H70D . . 109.6 ?
C69 C70 H70D . . 109.6 ?
N6A C70 H70E . . 109.6 ?
C69 C70 H70E . . 109.6 ?
H70D C70 H70E . . 108.1 ?
C72 C71 C76 . . 118.1(4) ?
C72 C71 C68 . . 124.2(4) ?
C76 C71 C68 . . 117.6(4) ?
C71 C72 C73 . . 120.6(4) ?
C71 C72 H72 . . 119.7 ?
C73 C72 H72 . . 119.7 ?
C74 C73 C72 . . 121.4(4) ?
C74 C73 H73 . . 119.3 ?
C72 C73 H73 . . 119.3 ?
C73 C74 C75 . . 118.0(4) ?
C73 C74 C77 . . 122.4(4) ?
C75 C74 C77 . . 119.5(4) ?
C76 C75 C74 . . 120.5(4) ?
C76 C75 H75 . . 119.7 ?
C74 C75 H75 . . 119.7 ?
C75 C76 C71 . . 121.4(4) ?
C75 C76 H76 . . 119.3 ?
C71 C76 H76 . . 119.3 ?
N12 C77 C74 . . 112.4(4) ?
N12 C77 H77A . . 109.1 ?
C74 C77 H77A . . 109.1 ?
N12 C77 H77B . . 109.1 ?
C74 C77 H77B . . 109.1 ?
H77A C77 H77B . . 107.9 ?
N12 C78 C93 . . 110.2(3) ?
N12 C78 H78A . . 109.6 ?
C93 C78 H78A . . 109.6 ?
N12 C78 H78B . . 109.6 ?
C93 C78 H78B . . 109.6 ?
H78A C78 H78B . . 108.1 ?
C84 C79 C80 . . 120.2(4) ?
C84 C79 C10 . . 119.9(4) ?
C80 C79 C10 . . 119.7(4) ?
C81 C80 C79 . . 118.9(4) ?
C81 C80 C85 . . 121.2(4) ?
C79 C80 C85 . . 119.9(5) ?
C82 C81 C80 . . 121.0(4) ?
C82 C81 C33 . . 119.8(5) ?
C80 C81 C33 . . 119.0(5) ?
C81 C82 C83 . . 119.6(4) ?
C81 C82 C87 . . 120.4(4) ?
C83 C82 C87 . . 120.0(4) ?
C84 C83 C82 . . 119.9(4) ?
C84 C83 C56 . . 119.9(4) ?
C82 C83 C56 . . 120.1(4) ?
C79 C84 C83 . . 120.2(4) ?
C79 C84 C89 . . 120.2(4) ?
C83 C84 C89 . . 119.6(4) ?
C80 C85 C86 . . 113.4(4) ?
C80 C85 H85A . . 108.9 ?
C86 C85 H85A . . 108.9 ?
C80 C85 H85B . . 108.9 ?
C86 C85 H85B . . 108.9 ?
H85A C85 H85B . . 107.7 ?
C85 C86 H86A . . 109.5 ?
C85 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C85 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C82 C87 C88 . . 112.2(5) ?
C82 C87 H87A . . 109.2 ?
C88 C87 H87A . . 109.2 ?
C82 C87 H87B . . 109.2 ?
C88 C87 H87B . . 109.2 ?
H87A C87 H87B . . 107.9 ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C84 C89 C90 . . 113.6(3) ?
C84 C89 H89A . . 108.9 ?
C90 C89 H89A . . 108.9 ?
C84 C89 H89B . . 108.9 ?
C90 C89 H89B . . 108.9 ?
H89A C89 H89B . . 107.7 ?
C89 C90 H90A . . 109.5 ?
C89 C90 H90B . . 109.5 ?
H90A C90 H90B . . 109.5 ?
C89 C90 H90C . . 109.5 ?
H90A C90 H90C . . 109.5 ?
H90B C90 H90C . . 109.5 ?
C92 C91 C96 . . 120.3(4) ?
C92 C91 C32 . . 119.5(4) ?
C96 C91 C32 . . 120.2(4) ?
C93 C92 C91 . . 119.5(4) ?
C93 C92 C97 . . 120.3(4) ?
C91 C92 C97 . . 120.2(4) ?
C92 C93 C94 . . 120.8(4) ?
C92 C93 C78 . . 120.7(4) ?
C94 C93 C78 . . 118.4(4) ?
C93 C94 C95 . . 119.0(4) ?
C93 C94 C99 . . 120.6(4) ?
C95 C94 C99 . . 120.5(4) ?
C96 C95 C94 . . 120.8(4) ?
C96 C95 C55 . . 119.1(4) ?
C94 C95 C55 . . 120.1(4) ?
C95 C96 C91 . . 119.6(4) ?
C95 C96 C101 . . 120.0(4) ?
C91 C96 C101 . . 120.4(4) ?
C92 C97 C98 . . 113.1(4) ?
C92 C97 H97A . . 109.0 ?
C98 C97 H97A . . 109.0 ?
C92 C97 H97B . . 109.0 ?
C98 C97 H97B . . 109.0 ?
H97A C97 H97B . . 107.8 ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C94 C99 C100 . . 113.1(4) ?
C94 C99 H99A . . 109.0 ?
C100 C99 H99A . . 109.0 ?
C94 C99 H99B . . 109.0 ?
C100 C99 H99B . . 109.0 ?
H99A C99 H99B . . 107.8 ?
C99 C100 H10D . . 109.5 ?
C99 C100 H10E . . 109.5 ?
H10D C100 H10E . . 109.5 ?
C99 C100 H10F . . 109.5 ?
H10D C100 H10F . . 109.5 ?
H10E C100 H10F . . 109.5 ?
C96 C101 C102 . . 114.0(4) ?
C96 C101 H10G . . 108.8 ?
C102 C101 H10G . . 108.8 ?
C96 C101 H10H . . 108.8 ?
C102 C101 H10H . . 108.8 ?
H10G C101 H10H . . 107.7 ?
C101 C102 H10I . . 109.5 ?
C101 C102 H10J . . 109.5 ?
H10I C102 H10J . . 109.5 ?
C101 C102 H10K . . 109.5 ?
H10I C102 H10K . . 109.5 ?
H10J C102 H10K . . 109.5 ?
C109 O2 C108 . . 114.9(8) ?
C108 C107 H10L . . 109.5 ?
C108 C107 H10M . . 109.5 ?
H10L C107 H10M . . 109.5 ?
C108 C107 H10N . . 109.5 ?
H10L C107 H10N . . 109.5 ?
H10M C107 H10N . . 109.5 ?
O2 C108 C107 . . 112.7(11) ?
O2 C108 H10O . . 109.1 ?
C107 C108 H10O . . 109.1 ?
O2 C108 H10P . . 109.1 ?
C107 C108 H10P . . 109.0 ?
H10O C108 H10P . . 107.8 ?
O2 C109 C110 . . 110.8(10) ?
O2 C109 H10Q . . 109.5 ?
C110 C109 H10Q . . 109.5 ?
O2 C109 H10R . . 109.5 ?
C110 C109 H10R . . 109.5 ?
H10Q C109 H10R . . 108.1 ?
C109 C110 H11D . . 109.5 ?
C109 C110 H11E . . 109.5 ?
H11D C110 H11E . . 109.5 ?
C109 C110 H11F . . 109.5 ?
H11D C110 H11F . . 109.5 ?
H11E C110 H11F . . 109.5 ?
C104 O1 C105 . . 116.5(13) ?
C104 C103 H10S . . 109.5 ?
C104 C103 H10T . . 109.5 ?
H10S C103 H10T . . 109.5 ?
C104 C103 H10U . . 109.5 ?
H10S C103 H10U . . 109.5 ?
H10T C103 H10U . . 109.5 ?
O1 C104 C103 . . 107.8(12) ?
O1 C104 H10V . . 110.1 ?
C103 C104 H10V . . 110.1 ?
O1 C104 H10W . . 110.1 ?
C103 C104 H10W . . 110.1 ?
H10V C104 H10W . . 108.5 ?
O1 C105 C106 . . 108.5(19) ?
O1 C105 H10X . . 110.0 ?
C106 C105 H10X . . 110.0 ?
O1 C105 H304 . . 110.0 ?
C106 C105 H304 . . 110.0 ?
H10X C105 H304 . . 108.4 ?
C105 C106 H300 . . 109.5 ?
C105 C106 H301 . . 109.5 ?
H300 C106 H301 . . 109.5 ?
C105 C106 H302 . . 109.5 ?
H300 C106 H302 . . 109.5 ?
H301 C106 H302 . . 109.5 ?
C112 O3 C113 . . 122.1(12) ?
C112 C111 H11G . . 109.5 ?
C112 C111 H11H . . 109.5 ?
H11G C111 H11H . . 109.5 ?
C112 C111 H11I . . 109.5 ?
H11G C111 H11I . . 109.5 ?
H11H C111 H11I . . 109.5 ?
O3 C112 C111 . . 108.0(15) ?
O3 C112 H2A1 . . 110.1 ?
C111 C112 H2A1 . . 110.1 ?
O3 C112 H2A2 . . 110.1 ?
C111 C112 H2A2 . . 110.1 ?
H2A1 C112 H2A2 . . 108.4 ?
O3 C113 C114 . . 110.9(13) ?
O3 C113 H11J . . 109.5 ?
C114 C113 H11J . . 109.5 ?
O3 C113 H11K . . 109.5 ?
C114 C113 H11K . . 109.5 ?
H11J C113 H11K . . 108.1 ?
C113 C114 H11L . . 109.5 ?
C113 C114 H11M . . 109.5 ?
H11L C114 H11M . . 109.5 ?
C113 C114 H11N . . 109.5 ?
H11L C114 H11N . . 109.5 ?
H11M C114 H11N . . 109.5 ?
N2 Cu1 N1 . . 150.7(3) ?
N2 Cu1 N3 . . 106.2(4) ?
N1 Cu1 N3 . . 101.4(4) ?
C1 N1 C2 . . 105.3(5) ?
C1 N1 Cu1 . . 129.6(5) ?
C2 N1 Cu1 . . 123.5(4) ?
C4 N2 C5 . . 105.1(6) ?
C4 N2 Cu1 . . 124.5(5) ?
C5 N2 Cu1 . . 129.5(4) ?
C7 N3 C8 . . 105.7(8) ?
C7 N3 Cu1 . . 134.4(8) ?
C8 N3 Cu1 . . 119.0(6) ?
C7 N6 C9 . . 107.5(6) ?
C7 N6 C70 . . 123.8(6) ?
C9 N6 C70 . . 128.7(5) ?
N1 C1 N4 . . 110.3(6) ?
N1 C1 H1 . . 124.9 ?
N4 C1 H1 . . 124.9 ?
N2 C4 N5 . . 112.4(6) ?
N2 C4 H4 . . 123.8 ?
N5 C4 H4 . . 123.8 ?
N3 C7 N6 . . 110.3(8) ?
N3 C7 H7 . . 124.8 ?
N6 C7 H7 . . 124.8 ?
C9 C8 N3 . . 111.7(7) ?
C9 C8 H8 . . 124.1 ?
N3 C8 H8 . . 124.1 ?
C8 C9 N6 . . 104.8(7) ?
C8 C9 H9 . . 127.6 ?
N6 C9 H9 . . 127.6 ?
N1A Cu1A N2A . . 149.2(8) ?
N1A Cu1A N3A . . 103.4(11) ?
N2A Cu1A N3A . . 105.2(11) ?
C1A N1A C2 . . 101.7(15) ?
C1A N1A Cu1A . . 129.0(15) ?
C2 N1A Cu1A . . 125.7(11) ?
C4A N2A C5 . . 106.3(15) ?
C4A N2A Cu1A . . 127.2(15) ?
C5 N2A Cu1A . . 125.2(11) ?
C7A N3A C8A . . 103.(2) ?
C7A N3A Cu1A . . 138.(2) ?
C8A N3A Cu1A . . 118.2(19) ?
C7A N6A C9A . . 103.6(17) ?
C7A N6A C70 . . 119.3(17) ?
C9A N6A C70 . . 135.8(14) ?
N1A C1A N4 . . 115.0(17) ?
N1A C1A H1A . . 122.5 ?
N4 C1A H1A . . 122.5 ?
N2A C4A N5 . . 107.6(18) ?
N2A C4A H4A . . 126.2 ?
N5 C4A H4A . . 126.2 ?
N6A C7A N3A . . 115.(2) ?
N6A C7A H7A . . 122.5 ?
N3A C7A H7A . . 122.5 ?
C9A C8A N3A . . 111.(2) ?
C9A C8A H8A . . 124.4 ?
N3A C8A H8A . . 124.4 ?
C8A C9A N6A . . 107.0(17) ?
C8A C9A H9A . . 126.5 ?
N6A C9A H9A . . 126.5 ?
F4B Sb1B F6B . . 93.3(7) ?
F4B Sb1B F5B . . 92.4(7) ?
F6B Sb1B F5B . . 173.6(10) ?
F4B Sb1B F1B . . 91.1(6) ?
F6B Sb1B F1B . . 87.9(12) ?
F5B Sb1B F1B . . 94.8(12) ?
F4B Sb1B F2B . . 89.6(6) ?
F6B Sb1B F2B . . 92.7(12) ?
F5B Sb1B F2B . . 84.6(12) ?
F1B Sb1B F2B . . 179.1(10) ?
F4B Sb1B F3B . . 178.0(10) ?
F6B Sb1B F3B . . 85.1(12) ?
F5B Sb1B F3B . . 89.1(11) ?
F1B Sb1B F3B . . 90.1(6) ?
F2B Sb1B F3B . . 89.3(6) ?
F4A Sb1A F6A . . 76.5(10) ?
F4A Sb1A F1A . . 85.2(7) ?
F6A Sb1A F1A . . 93.8(6) ?
F4A Sb1A F3A . . 177.4(8) ?
F6A Sb1A F3A . . 102.8(9) ?
F1A Sb1A F3A . . 92.3(7) ?
F4A Sb1A F2A . . 90.9(6) ?
F6A Sb1A F2A . . 88.8(6) ?
F1A Sb1A F2A . . 174.7(6) ?
F3A Sb1A F2A . . 91.7(6) ?
F4A Sb1A F5A . . 93.9(8) ?
F6A Sb1A F5A . . 170.4(9) ?
F1A Sb1A F5A . . 86.2(5) ?
F3A Sb1A F5A . . 86.7(8) ?
F2A Sb1A F5A . . 90.5(5) ?
F2 Sb1 F4 . . 89.2(4) ?
F2 Sb1 F3 . . 90.6(4) ?
F4 Sb1 F3 . . 179.7(4) ?
F2 Sb1 F6 . . 91.3(4) ?
F4 Sb1 F6 . . 89.0(4) ?
F3 Sb1 F6 . . 90.8(4) ?
F2 Sb1 F5 . . 91.1(4) ?
F4 Sb1 F5 . . 91.0(4) ?
F3 Sb1 F5 . . 89.2(4) ?
F6 Sb1 F5 . . 177.6(4) ?
F2 Sb1 F1 . . 179.2(4) ?
F4 Sb1 F1 . . 91.6(4) ?
F3 Sb1 F1 . . 88.6(4) ?
F6 Sb1 F1 . . 88.6(4) ?
F5 Sb1 F1 . . 89.0(4) ?
C117 C118 H11O . . 109.5 ?
C117 C118 H11P . . 109.5 ?
H11O C118 H11P . . 109.5 ?
C117 C118 H11Q . . 109.5 ?
H11O C118 H11Q . . 109.5 ?
H11P C118 H11Q . . 109.5 ?
O4 C117 C118 . . 115.4(16) ?
O4 C117 H11R . . 108.4 ?
C118 C117 H11R . . 108.4 ?
O4 C117 H11S . . 108.4 ?
C118 C117 H11S . . 108.4 ?
H11R C117 H11S . . 107.5 ?
O4 C116 C115 . . 97.6(15) ?
O4 C116 H11T . . 112.2 ?
C115 C116 H11T . . 112.2 ?
O4 C116 H11U . . 112.2 ?
C115 C116 H11U . . 112.2 ?
H11T C116 H11U . . 109.8 ?
C116 C115 H11V . . 109.5 ?
C116 C115 H11W . . 109.5 ?
H11V C115 H11W . . 109.5 ?
C116 C115 H11X . . 109.5 ?
H11V C115 H11X . . 109.5 ?
H11W C115 H11X . . 109.5 ?
C116 O4 C117 . . 107.9(14) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1A C2 C3 N4 . . . . 27.7(11) ?
N1 C2 C3 N4 . . . . -5.9(6) ?
C1 N4 C3 C2 . . . . 6.7(6) ?
C1A N4 C3 C2 . . . . -22.6(12) ?
C24 N4 C3 C2 . . . . -174.9(5) ?
N2 C5 C6 N5 . . . . 6.6(7) ?
N2A C5 C6 N5 . . . . -19.6(9) ?
C4 N5 C6 C5 . . . . -6.5(6) ?
C4A N5 C6 C5 . . . . 22.3(11) ?
C47 N5 C6 C5 . . . . -177.8(5) ?
C11 N7 C10 C79 . . . . 165.6(4) ?
C10 N7 C11 C12 . . . . 166.5(4) ?
N7 C11 C12 C17 . . . . -32.2(6) ?
N7 C11 C12 C13 . . . . 150.8(4) ?
C17 C12 C13 C14 . . . . -1.2(7) ?
C11 C12 C13 C14 . . . . 175.9(4) ?
C12 C13 C14 C15 . . . . -0.4(7) ?
C13 C14 C15 C16 . . . . 1.6(6) ?
C13 C14 C15 C18 . . . . -177.8(4) ?
C14 C15 C16 C17 . . . . -1.3(6) ?
C18 C15 C16 C17 . . . . 178.1(4) ?
C15 C16 C17 C12 . . . . -0.3(7) ?
C13 C12 C17 C16 . . . . 1.5(7) ?
C11 C12 C17 C16 . . . . -175.5(4) ?
C14 C15 C18 C19 . . . . 96.5(5) ?
C16 C15 C18 C19 . . . . -82.9(5) ?
C14 C15 C18 C23 . . . . -84.3(5) ?
C16 C15 C18 C23 . . . . 96.3(5) ?
C23 C18 C19 C20 . . . . -0.5(7) ?
C15 C18 C19 C20 . . . . 178.6(4) ?
C18 C19 C20 C21 . . . . -1.2(7) ?
C19 C20 C21 C22 . . . . 2.1(7) ?
C20 C21 C22 C23 . . . . -1.0(7) ?
C20 C21 C22 C25 . . . . -178.1(4) ?
C21 C22 C23 C18 . . . . -0.8(6) ?
C25 C22 C23 C18 . . . . 176.2(4) ?
C21 C22 C23 C24 . . . . -178.4(4) ?
C25 C22 C23 C24 . . . . -1.4(6) ?
C19 C18 C23 C22 . . . . 1.5(6) ?
C15 C18 C23 C22 . . . . -177.6(4) ?
C19 C18 C23 C24 . . . . 179.2(4) ?
C15 C18 C23 C24 . . . . 0.1(6) ?
C1 N4 C24 C23 . . . . 152.2(5) ?
C3 N4 C24 C23 . . . . -25.9(6) ?
C1A N4 C24 C23 . . . . -172.2(14) ?
C22 C23 C24 N4 . . . . 97.9(5) ?
C18 C23 C24 N4 . . . . -79.8(5) ?
C21 C22 C25 C30 . . . . 66.9(6) ?
C23 C22 C25 C30 . . . . -110.1(6) ?
C21 C22 C25 C26 . . . . -112.4(6) ?
C23 C22 C25 C26 . . . . 70.6(6) ?
C30 C25 C26 C27 . . . . 1.5(8) ?
C22 C25 C26 C27 . . . . -179.2(5) ?
C25 C26 C27 C28 . . . . 0.1(8) ?
C26 C27 C28 C29 . . . . -0.5(8) ?
C26 C27 C28 C31 . . . . 178.2(5) ?
C27 C28 C29 C30 . . . . -0.6(9) ?
C31 C28 C29 C30 . . . . -179.4(6) ?
C26 C25 C30 C29 . . . . -2.6(9) ?
C22 C25 C30 C29 . . . . 178.1(5) ?
C28 C29 C30 C25 . . . . 2.1(10) ?
C32 N10 C31 C28 . . . . -173.9(5) ?
C27 C28 C31 N10 . . . . -125.7(6) ?
C29 C28 C31 N10 . . . . 53.0(7) ?
C31 N10 C32 C91 . . . . -175.0(4) ?
C34 N8 C33 C81 . . . . -169.2(5) ?
C33 N8 C34 C35 . . . . -176.8(5) ?
N8 C34 C35 C36 . . . . 72.6(7) ?
N8 C34 C35 C40 . . . . -104.5(6) ?
C40 C35 C36 C37 . . . . -2.0(8) ?
C34 C35 C36 C37 . . . . -179.1(4) ?
C35 C36 C37 C38 . . . . 0.0(7) ?
C36 C37 C38 C39 . . . . 1.6(7) ?
C36 C37 C38 C41 . . . . -177.0(4) ?
C37 C38 C39 C40 . . . . -1.1(8) ?
C41 C38 C39 C40 . . . . 177.4(5) ?
C38 C39 C40 C35 . . . . -0.9(8) ?
C36 C35 C40 C39 . . . . 2.5(8) ?
C34 C35 C40 C39 . . . . 179.6(5) ?
C37 C38 C41 C42 . . . . 56.4(6) ?
C39 C38 C41 C42 . . . . -122.1(5) ?
C37 C38 C41 C46 . . . . -122.1(5) ?
C39 C38 C41 C46 . . . . 59.4(6) ?
C46 C41 C42 C43 . . . . -0.4(7) ?
C38 C41 C42 C43 . . . . -179.0(4) ?
C41 C42 C43 C44 . . . . 1.2(7) ?
C42 C43 C44 C45 . . . . 0.7(7) ?
C43 C44 C45 C46 . . . . -3.3(7) ?
C43 C44 C45 C48 . . . . 176.4(4) ?
C42 C41 C46 C45 . . . . -2.2(6) ?
C38 C41 C46 C45 . . . . 176.3(4) ?
C42 C41 C46 C47 . . . . 175.4(4) ?
C38 C41 C46 C47 . . . . -6.1(6) ?
C44 C45 C46 C41 . . . . 4.0(6) ?
C48 C45 C46 C41 . . . . -175.7(4) ?
C44 C45 C46 C47 . . . . -173.6(4) ?
C48 C45 C46 C47 . . . . 6.6(6) ?
C4 N5 C47 C46 . . . . 176.3(6) ?
C6 N5 C47 C46 . . . . -13.9(7) ?
C4A N5 C47 C46 . . . . 144.9(10) ?
C41 C46 C47 N5 . . . . 81.0(5) ?
C45 C46 C47 N5 . . . . -101.4(5) ?
C44 C45 C48 C49 . . . . 53.7(6) ?
C46 C45 C48 C49 . . . . -126.6(5) ?
C44 C45 C48 C53 . . . . -122.8(5) ?
C46 C45 C48 C53 . . . . 56.9(7) ?
C53 C48 C49 C50 . . . . -0.2(8) ?
C45 C48 C49 C50 . . . . -176.8(5) ?
C48 C49 C50 C51 . . . . 0.6(8) ?
C49 C50 C51 C52 . . . . -0.3(8) ?
C49 C50 C51 C54 . . . . 177.6(5) ?
C50 C51 C52 C53 . . . . -0.4(8) ?
C54 C51 C52 C53 . . . . -178.3(5) ?
C51 C52 C53 C48 . . . . 0.8(8) ?
C49 C48 C53 C52 . . . . -0.5(8) ?
C45 C48 C53 C52 . . . . 176.1(5) ?
C55 N11 C54 C51 . . . . 174.1(5) ?
C52 C51 C54 N11 . . . . -6.1(8) ?
C50 C51 C54 N11 . . . . 176.1(5) ?
C54 N11 C55 C95 . . . . 163.0(4) ?
C57 N9 C56 C83 . . . . -177.8(5) ?
C56 N9 C57 C58 . . . . 167.4(5) ?
N9 C57 C58 C63 . . . . -51.2(10) ?
N9 C57 C58 C59 . . . . 132.8(7) ?
C63 C58 C59 C60 . . . . -1.0(11) ?
C57 C58 C59 C60 . . . . 175.1(6) ?
C58 C59 C60 C61 . . . . 2.6(11) ?
C59 C60 C61 C62 . . . . -2.7(10) ?
C59 C60 C61 C64 . . . . -178.4(6) ?
C60 C61 C62 C63 . . . . 1.4(13) ?
C64 C61 C62 C63 . . . . 177.4(8) ?
C59 C58 C63 C62 . . . . -0.4(14) ?
C57 C58 C63 C62 . . . . -176.6(9) ?
C61 C62 C63 C58 . . . . 0.2(16) ?
C62 C61 C64 C65 . . . . -69.1(7) ?
C60 C61 C64 C65 . . . . 106.5(6) ?
C62 C61 C64 C69 . . . . 105.7(7) ?
C60 C61 C64 C69 . . . . -78.6(7) ?
C69 C64 C65 C66 . . . . -0.3(7) ?
C61 C64 C65 C66 . . . . 174.7(4) ?
C64 C65 C66 C67 . . . . -2.5(7) ?
C65 C66 C67 C68 . . . . 2.2(7) ?
C66 C67 C68 C69 . . . . 0.8(6) ?
C66 C67 C68 C71 . . . . -174.6(4) ?
C65 C64 C69 C68 . . . . 3.3(6) ?
C61 C64 C69 C68 . . . . -171.4(4) ?
C65 C64 C69 C70 . . . . -177.7(4) ?
C61 C64 C69 C70 . . . . 7.6(6) ?
C67 C68 C69 C64 . . . . -3.6(6) ?
C71 C68 C69 C64 . . . . 171.7(4) ?
C67 C68 C69 C70 . . . . 177.4(4) ?
C71 C68 C69 C70 . . . . -7.3(6) ?
C64 C69 C70 N6A . . . . -61.9(8) ?
C68 C69 C70 N6A . . . . 117.1(8) ?
C64 C69 C70 N6 . . . . -102.5(5) ?
C68 C69 C70 N6 . . . . 76.4(5) ?
C67 C68 C71 C72 . . . . -108.7(5) ?
C69 C68 C71 C72 . . . . 76.0(6) ?
C67 C68 C71 C76 . . . . 68.9(5) ?
C69 C68 C71 C76 . . . . -106.4(5) ?
C76 C71 C72 C73 . . . . 2.1(6) ?
C68 C71 C72 C73 . . . . 179.6(4) ?
C71 C72 C73 C74 . . . . -1.9(7) ?
C72 C73 C74 C75 . . . . 0.7(7) ?
C72 C73 C74 C77 . . . . -176.6(4) ?
C73 C74 C75 C76 . . . . 0.4(7) ?
C77 C74 C75 C76 . . . . 177.7(4) ?
C74 C75 C76 C71 . . . . -0.2(7) ?
C72 C71 C76 C75 . . . . -1.0(7) ?
C68 C71 C76 C75 . . . . -178.8(4) ?
C78 N12 C77 C74 . . . . -169.3(4) ?
C73 C74 C77 N12 . . . . -134.9(5) ?
C75 C74 C77 N12 . . . . 47.8(6) ?
C77 N12 C78 C93 . . . . 177.7(4) ?
N7 C10 C79 C84 . . . . 78.8(5) ?
N7 C10 C79 C80 . . . . -96.8(5) ?
C84 C79 C80 C81 . . . . 3.1(6) ?
C10 C79 C80 C81 . . . . 178.7(4) ?
C84 C79 C80 C85 . . . . -177.2(4) ?
C10 C79 C80 C85 . . . . -1.6(6) ?
C79 C80 C81 C82 . . . . -2.8(6) ?
C85 C80 C81 C82 . . . . 177.5(4) ?
C79 C80 C81 C33 . . . . -178.8(4) ?
C85 C80 C81 C33 . . . . 1.5(6) ?
N8 C33 C81 C82 . . . . -81.3(6) ?
N8 C33 C81 C80 . . . . 94.7(6) ?
C80 C81 C82 C83 . . . . 2.0(6) ?
C33 C81 C82 C83 . . . . 177.9(4) ?
C80 C81 C82 C87 . . . . -177.8(4) ?
C33 C81 C82 C87 . . . . -1.9(6) ?
C81 C82 C83 C84 . . . . -1.3(6) ?
C87 C82 C83 C84 . . . . 178.5(4) ?
C81 C82 C83 C56 . . . . -178.7(4) ?
C87 C82 C83 C56 . . . . 1.1(6) ?
N9 C56 C83 C84 . . . . -84.0(5) ?
N9 C56 C83 C82 . . . . 93.4(5) ?
C80 C79 C84 C83 . . . . -2.5(6) ?
C10 C79 C84 C83 . . . . -178.1(4) ?
C80 C79 C84 C89 . . . . 177.0(4) ?
C10 C79 C84 C89 . . . . 1.4(6) ?
C82 C83 C84 C79 . . . . 1.6(6) ?
C56 C83 C84 C79 . . . . 179.0(4) ?
C82 C83 C84 C89 . . . . -177.9(4) ?
C56 C83 C84 C89 . . . . -0.5(6) ?
C81 C80 C85 C86 . . . . 90.8(6) ?
C79 C80 C85 C86 . . . . -88.9(6) ?
C81 C82 C87 C88 . . . . -88.9(5) ?
C83 C82 C87 C88 . . . . 91.3(6) ?
C79 C84 C89 C90 . . . . 92.9(5) ?
C83 C84 C89 C90 . . . . -87.6(5) ?
N10 C32 C91 C92 . . . . -80.0(5) ?
N10 C32 C91 C96 . . . . 97.7(5) ?
C96 C91 C92 C93 . . . . 2.7(6) ?
C32 C91 C92 C93 . . . . -179.6(4) ?
C96 C91 C92 C97 . . . . -176.4(4) ?
C32 C91 C92 C97 . . . . 1.3(6) ?
C91 C92 C93 C94 . . . . -0.4(6) ?
C97 C92 C93 C94 . . . . 178.7(4) ?
C91 C92 C93 C78 . . . . -176.8(4) ?
C97 C92 C93 C78 . . . . 2.2(6) ?
N12 C78 C93 C92 . . . . 97.0(5) ?
N12 C78 C93 C94 . . . . -79.6(5) ?
C92 C93 C94 C95 . . . . -0.5(6) ?
C78 C93 C94 C95 . . . . 176.1(4) ?
C92 C93 C94 C99 . . . . 179.4(4) ?
C78 C93 C94 C99 . . . . -4.1(5) ?
C93 C94 C95 C96 . . . . -1.0(6) ?
C99 C94 C95 C96 . . . . 179.1(4) ?
C93 C94 C95 C55 . . . . -179.2(4) ?
C99 C94 C95 C55 . . . . 0.9(6) ?
N11 C55 C95 C96 . . . . -91.4(5) ?
N11 C55 C95 C94 . . . . 86.9(5) ?
C94 C95 C96 C91 . . . . 3.3(6) ?
C55 C95 C96 C91 . . . . -178.5(4) ?
C94 C95 C96 C101 . . . . -175.3(4) ?
C55 C95 C96 C101 . . . . 3.0(6) ?
C92 C91 C96 C95 . . . . -4.1(6) ?
C32 C91 C96 C95 . . . . 178.2(4) ?
C92 C91 C96 C101 . . . . 174.4(4) ?
C32 C91 C96 C101 . . . . -3.3(6) ?
C93 C92 C97 C98 . . . . 86.1(5) ?
C91 C92 C97 C98 . . . . -94.8(5) ?
C93 C94 C99 C100 . . . . -88.8(5) ?
C95 C94 C99 C100 . . . . 91.0(5) ?
C95 C96 C101 C102 . . . . -89.7(5) ?
C91 C96 C101 C102 . . . . 91.8(5) ?
C109 O2 C108 C107 . . . . -171.0(11) ?
C108 O2 C109 C110 . . . . -175.8(9) ?
C105 O1 C104 C103 . . . . -174.0(15) ?
C104 O1 C105 C106 . . . . 153.(2) ?
C113 O3 C112 C111 . . . . 176.3(17) ?
C112 O3 C113 C114 . . . . -171.2(13) ?
C3 C2 N1 C1 . . . . 2.9(7) ?
C3 C2 N1 Cu1 . . . . 169.6(4) ?
C6 C5 N2 C4 . . . . -3.8(8) ?
C6 C5 N2 Cu1 . . . . -173.3(5) ?
C69 C70 N6 C7 . . . . 87.9(6) ?
C69 C70 N6 C9 . . . . -95.5(7) ?
C2 N1 C1 N4 . . . . 1.4(8) ?
Cu1 N1 C1 N4 . . . . -164.2(5) ?
C3 N4 C1 N1 . . . . -5.1(8) ?
C24 N4 C1 N1 . . . . 176.5(5) ?
C5 N2 C4 N5 . . . . -0.5(9) ?
Cu1 N2 C4 N5 . . . . 169.6(5) ?
C6 N5 C4 N2 . . . . 4.4(8) ?
C47 N5 C4 N2 . . . . 176.4(6) ?
C8 N3 C7 N6 . . . . -1.0(10) ?
Cu1 N3 C7 N6 . . . . -169.1(8) ?
C9 N6 C7 N3 . . . . 1.5(8) ?
C70 N6 C7 N3 . . . . 178.7(7) ?
C7 N3 C8 C9 . . . . 0.1(11) ?
Cu1 N3 C8 C9 . . . . 170.4(6) ?
N3 C8 C9 N6 . . . . 0.8(9) ?
C7 N6 C9 C8 . . . . -1.3(7) ?
C70 N6 C9 C8 . . . . -178.4(5) ?
C3 C2 N1A C1A . . . . -19.7(19) ?
C3 C2 N1A Cu1A . . . . -179.9(11) ?
N2A Cu1A N1A C1A . . . . 4.(3) ?
N3A Cu1A N1A C1A . . . . -154.(2) ?
N2A Cu1A N1A C2 . . . . 158.4(14) ?
N3A Cu1A N1A C2 . . . . 0.4(18) ?
C6 C5 N2A C4A . . . . 11.2(17) ?
C6 C5 N2A Cu1A . . . . 178.8(11) ?
N1A Cu1A N2A C4A . . . . 29.(3) ?
N3A Cu1A N2A C4A . . . . -173.(2) ?
N1A Cu1A N2A C5 . . . . -135.9(15) ?
N3A Cu1A N2A C5 . . . . 21.8(16) ?
C69 C70 N6A C7A . . . . -92.6(15) ?
C69 C70 N6A C9A . . . . 102.6(18) ?
C2 N1A C1A N4 . . . . 5.(2) ?
Cu1A N1A C1A N4 . . . . 164.1(14) ?
C3 N4 C1A N1A . . . . 11.(2) ?
C24 N4 C1A N1A . . . . 164.7(15) ?
C5 N2A C4A N5 . . . . 2.(2) ?
Cu1A N2A C4A N5 . . . . -165.4(13) ?
C6 N5 C4A N2A . . . . -14.6(19) ?
C47 N5 C4A N2A . . . . -177.5(12) ?
C9A N6A C7A N3A . . . . -1.(3) ?
C70 N6A C7A N3A . . . . -170.(2) ?
C8A N3A C7A N6A . . . . 2.(3) ?
Cu1A N3A C7A N6A . . . . 172.(2) ?
C7A N3A C8A C9A . . . . -2.(3) ?
Cu1A N3A C8A C9A . . . . -174.6(17) ?
N3A C8A C9A N6A . . . . 1.(3) ?
C7A N6A C9A C8A . . . . 0.(2) ?
C70 N6A C9A C8A . . . . 166.1(16) ?
C115 C116 O4 C117 . . . . 169.7(17) ?
C118 C117 O4 C116 . . . . -146.(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N7 H222 F6 . 0.891(19) 2.39(3) 3.218(9) 155.(4) ?
N7 H222 O1 . 0.891(19) 2.34(2) 3.218(10) 168.(4) ?
N8 H223 F4 . 0.89(2) 2.32(3) 3.178(10) 161.(5) ?
N10 H225 O4 . 0.90(2) 2.37(3) 3.255(14) 169.(7) ?
N9 H224 O2 . 0.89(2) 2.56(4) 3.420(7) 162.(8) ?

