# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CFA-13
_database_code_depnum_ccdc_archive 'CCDC 1559842'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-07-25 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C33 H21 Cu5 F24 N11 O11, 2(C3 H7 N O), C2 H8 N'
_chemical_formula_sum            'C41 H43 Cu5 F24 N14 O13'
_chemical_formula_weight         1713.59

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'
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'
Cu Cu 0.3201 1.2651 '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'

_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                   21.1804(13)
_cell_length_b                   13.6888(8)
_cell_length_c                   30.6866(14)
_cell_angle_alpha                90
_cell_angle_beta                 133.150(3)
_cell_angle_gamma                90
_cell_volume                     6491.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.97

_exptl_crystal_description       'block crystal'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.746
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89046
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_full        25.056
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11475
_reflns_number_gt                8512
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 4.4'
_computing_publication_material  Word
_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)+(0.1000P)²+0.7917P] 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         11475
_refine_ls_number_parameters     968
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.004
_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
Cu1 Cu -0.16109(4) 0.10211(5) -1.19422(3) 0.01347(17) Uani 1 1 d . . . . .
F1 F 0.1050(2) 0.0801(2) -1.10657(16) 0.0293(8) Uani 1 1 d . . . . .
O1 O 0.1637(2) -0.1221(3) -1.07132(16) 0.0161(8) Uani 1 1 d . . . . .
N1 N -0.0893(3) -0.0119(3) -1.1734(2) 0.0166(10) Uani 1 1 d . . . . .
C1 C -0.0042(3) -0.0274(4) -1.1325(2) 0.0133(12) Uani 1 1 d . . . . .
C45 C -0.2534(3) 0.2059(4) -1.0666(2) 0.0149(12) Uani 1 1 d . . . . .
Cu2 Cu -0.34921(4) 0.10044(5) -1.28299(3) 0.01273(17) Uani 1 1 d . . . . .
F2 F 0.0145(2) 0.1352(2) -1.10213(16) 0.0326(9) Uani 1 1 d . . . . .
O2 O 0.1036(2) -0.2611(3) -1.07544(16) 0.0168(8) Uani 1 1 d . . . . .
N2 N -0.1289(3) -0.0991(3) -1.2001(2) 0.0167(10) Uani 1 1 d . . . . .
C2 C 0.0139(3) -0.1263(4) -1.1310(2) 0.0146(12) Uani 1 1 d . . . . .
C38 C 0.1677(6) -0.0079(6) -0.1732(4) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.114239 0.026880 -0.205889 0.093 Uiso 1 1 calc R U . . .
H38B H 0.167470 -0.072352 -0.187221 0.093 Uiso 1 1 calc R U . . .
H38C H 0.171322 -0.015769 -0.139808 0.093 Uiso 1 1 calc R U . . .
C37 C 0.3258(6) 0.0019(6) -0.1044(4) 0.061(3) Uani 1 1 d . . . . .
H37A H 0.372512 0.043241 -0.093545 0.091 Uiso 1 1 calc R U . . .
H37B H 0.332267 -0.005770 -0.069752 0.091 Uiso 1 1 calc R U . . .
H37C H 0.328415 -0.062354 -0.117165 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2678(6) -0.1218(6) -0.2948(5) 0.080(3) Uani 1 1 d . . . . .
H31A H 0.281465 -0.149037 -0.317101 0.119 Uiso 1 1 calc R U . . .
H31B H 0.308666 -0.147316 -0.253946 0.119 Uiso 1 1 calc R U . . .
H31C H 0.208760 -0.140307 -0.314486 0.119 Uiso 1 1 calc R U . . .
C32 C 0.3025(9) 0.0287(9) -0.3213(6) 0.115(5) Uani 1 1 d . . . . .
H32A H 0.310872 -0.022045 -0.339515 0.172 Uiso 1 1 calc R U . . .
H32B H 0.258100 0.074737 -0.352193 0.172 Uiso 1 1 calc R U . . .
H32C H 0.357033 0.063594 -0.290892 0.172 Uiso 1 1 calc R U . . .
Cu3 Cu -0.25264(4) -0.10513(5) -1.25953(3) 0.01595(18) Uani 1 1 d . . . . .
F3 F 0.1120(2) 0.0331(3) -1.03638(14) 0.0339(9) Uani 1 1 d . . . . .
O3 O -0.6047(2) -0.2691(3) -1.44273(15) 0.0143(8) Uani 1 1 d . . . . .
N3 N -0.3758(3) -0.0993(3) -1.32264(19) 0.0151(10) Uani 1 1 d . . . . .
C3 C -0.0672(3) -0.1681(4) -1.1743(2) 0.0183(13) Uani 1 1 d . . . . .
Cu4 Cu -0.28607(4) 0.16035(4) -0.99431(3) 0.01024(17) Uani 1 1 d . . . . .
F4 F -0.0366(2) -0.3151(2) -1.19678(15) 0.0290(8) Uani 1 1 d . . . . .
O4 O -0.6689(2) -0.1218(3) -1.47106(16) 0.0174(9) Uani 1 1 d . . . . .
N4 N -0.4183(3) -0.0165(3) -1.33007(19) 0.0133(10) Uani 1 1 d . . . . .
C4 C -0.0895(3) -0.2719(4) -1.1928(3) 0.0254(14) Uani 1 1 d . . . . .
Cu5 Cu -0.78661(4) -0.16977(5) -1.52431(3) 0.01133(17) Uani 1 1 d . . . . .
F5 F -0.1694(2) -0.2817(3) -1.24614(17) 0.0446(11) Uani 1 1 d . . . . .
O5 O -0.2310(2) 0.2903(3) -1.04607(16) 0.0194(9) Uani 1 1 d . . . . .
N5 N -0.2117(3) 0.1394(3) -1.16207(19) 0.0134(10) Uani 1 1 d . . . . .
C5 C 0.0569(3) 0.0546(4) -1.0944(3) 0.0215(13) Uani 1 1 d . . . . .
F6 F -0.0863(2) -0.3257(3) -1.15473(18) 0.0385(10) Uani 1 1 d . . . . .
O6 O -0.2749(2) 0.1376(3) -1.05149(16) 0.0165(8) Uani 1 1 d . . . . .
N6 N -0.2993(3) 0.1420(3) -1.20338(19) 0.0147(10) Uani 1 1 d . . . . .
C6 C -0.4363(3) -0.1663(4) -1.3606(2) 0.0144(12) Uani 1 1 d . . . . .
F7 F -0.3269(2) -0.2715(3) -1.33329(17) 0.0410(11) Uani 1 1 d . . . . .
O7 O -0.3407(2) 0.0195(3) -1.01128(16) 0.0205(9) Uani 1 1 d . . . . .
N7 N -0.2986(3) 0.3329(3) -0.81218(19) 0.0148(10) Uani 1 1 d . . . . .
C7 C -0.5192(3) -0.1289(4) -1.3934(2) 0.0124(11) Uani 1 1 d . . . . .
F8 F -0.4529(2) -0.2924(3) -1.42008(16) 0.0344(9) Uani 1 1 d . . . . .
O8 O -0.2913(2) 0.2009(3) -0.93600(16) 0.0168(8) Uani 1 1 d . . . . .
N8 N -0.2110(3) 0.3315(3) -0.76954(19) 0.0156(10) Uani 1 1 d . . . . .
C8 C -0.5028(3) -0.0332(4) -1.3717(2) 0.0117(11) Uani 1 1 d . . . . .
F9 F -0.4274(2) -0.3357(2) -1.34173(16) 0.0361(10) Uani 1 1 d . . . . .
O9 O -0.2079(2) 0.3330(3) -0.90839(16) 0.0175(9) Uani 1 1 d . . . . .
N9 N -0.4277(4) -0.0923(4) -1.0825(3) 0.0430(16) Uani 1 1 d . . . . .
C9 C 0.1010(3) -0.1737(4) -1.0895(2) 0.0137(12) Uani 1 1 d . . . . .
F10 F -0.61703(19) 0.0743(2) -1.44551(13) 0.0215(7) Uani 1 1 d . . . . .
O10 O 0.2373(4) 0.0045(4) -0.2412(2) 0.0531(15) Uani 1 1 d . . . . .
N10 N 0.2744(4) -0.0170(5) -0.2933(3) 0.0525(18) Uani 1 1 d . . . . .
C10 C -0.5656(3) 0.0452(4) -1.3878(2) 0.0186(13) Uani 1 1 d . . . . .
F11 F -0.6174(2) 0.0166(2) -1.38030(15) 0.0252(8) Uani 1 1 d . . . . .
O11 O -0.2679(4) -0.2183(4) -1.2047(2) 0.0544(15) Uani 1 1 d . . . . .
N11 N -0.2514(5) -0.1401(6) -1.1321(3) 0.0570(19) Uani 1 1 d . . . . .
C11 C -0.4119(3) -0.2660(4) -1.3644(3) 0.0244(14) Uani 1 1 d . . . . .
F12 F -0.52411(19) 0.1253(2) -1.35504(14) 0.0231(8) Uani 1 1 d . . . . .
C12 C -0.6043(3) -0.1772(4) -1.4396(2) 0.0127(12) Uani 1 1 d . . . . .
F13 F -0.0503(2) 0.0830(3) -1.04826(16) 0.0397(10) Uani 1 1 d . . . . .
C13 C -0.3246(3) 0.1647(4) -1.1750(2) 0.0166(12) Uani 1 1 d . . . . .
F14 F -0.0487(2) 0.2369(3) -1.05269(17) 0.0443(10) Uani 1 1 d . . . . .
C14 C -0.2542(3) 0.1805(4) -1.1144(2) 0.0152(12) Uani 1 1 d . . . . .
F15 F -0.0779(2) 0.1684(4) -1.00516(15) 0.0552(14) Uani 1 1 d . . . . .
C15 C -0.1848(3) 0.1618(4) -1.1093(2) 0.0156(12) Uani 1 1 d . . . . .
F16 F -0.4315(2) 0.2059(4) -1.17439(16) 0.0504(12) Uani 1 1 d . . . . .
C16 C -0.4190(4) 0.1730(5) -1.2085(2) 0.0221(14) Uani 1 1 d . . . . .
F17 F -0.4611(2) 0.2330(3) -1.25496(14) 0.0309(9) Uani 1 1 d . . . . .
C17 C -0.0908(4) 0.1646(5) -1.0539(2) 0.0224(14) Uani 1 1 d . . . . .
F18 F -0.4601(2) 0.0873(3) -1.23135(18) 0.0467(11) Uani 1 1 d . . . . .
C18 C -0.4042(4) -0.0030(5) -1.0640(3) 0.0284(15) Uani 1 1 d . . . . .
H18 H -0.437272 0.048101 -1.092293 0.034 Uiso 1 1 calc R U . . .
F19 F -0.4290(2) 0.3414(4) -0.96726(16) 0.0535(13) Uani 1 1 d . . . . .
O12 O -0.8401(3) -0.0308(3) -1.5395(2) 0.0410(13) Uani 1 1 d D . . . .
C19 C -0.5078(6) -0.1140(7) -1.1446(4) 0.073(3) Uani 1 1 d . . . . .
H19A H -0.515082 -0.184900 -1.150444 0.110 Uiso 1 1 calc R U . . .
H19B H -0.557462 -0.086105 -1.152505 0.110 Uiso 1 1 calc R U . . .
H19C H -0.504208 -0.085339 -1.172093 0.110 Uiso 1 1 calc R U . . .
F20 F -0.4429(3) 0.2108(4) -0.9378(2) 0.0644(15) Uani 1 1 d . . . . .
C20 C -0.3759(6) -0.1739(6) -1.0428(4) 0.071(3) Uani 1 1 d . . . . .
H20A H -0.403554 -0.235372 -1.064365 0.107 Uiso 1 1 calc R U . . .
H20B H -0.318016 -0.170207 -1.028388 0.107 Uiso 1 1 calc R U . . .
H20C H -0.371130 -0.171037 -1.008692 0.107 Uiso 1 1 calc R U . . .
F21 F -0.4674(2) 0.3469(4) -0.91783(16) 0.0542(13) Uani 1 1 d . . . . .
C21 C -0.3226(3) 0.3108(4) -0.8648(2) 0.0197(13) Uani 1 1 d . . . . .
F22 F -0.0724(2) 0.2372(3) -0.78532(16) 0.0368(9) Uani 1 1 d . U . . .
C22 C -0.2517(3) 0.2960(4) -0.8576(2) 0.0137(12) Uani 1 1 d . . . . .
C23 C -0.1823(4) 0.3093(4) -0.7964(2) 0.0200(13) Uani 1 1 d . . . . .
C24 C -0.2494(3) 0.2744(4) -0.9042(2) 0.0132(12) Uani 1 1 d . . . . .
C25 C -0.4151(4) 0.3039(6) -0.9215(3) 0.0388(19) Uani 1 1 d . . . . .
F23A F -0.0413(9) 0.360(2) -0.7415(11) 0.039(4) Uani 0.44(4) 1 d . U P A 1
F23B F -0.0596(9) 0.3986(12) -0.7676(10) 0.035(5) Uani 0.56(4) 1 d . U P A 2
C27 C -0.2964(7) -0.1748(8) -1.1855(4) 0.075(3) Uani 1 1 d . . . . .
H27 H -0.357349 -0.166123 -1.212795 0.090 Uiso 1 1 calc R U . . .
N12 N 0.2419(5) 0.0478(5) -0.1536(3) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.240619 0.108065 -0.141607 0.071 Uiso 1 1 calc R U . . .
H12B H 0.237082 0.056119 -0.185134 0.071 Uiso 1 1 calc R U . . .
C28 C -0.2879(9) -0.0925(8) -1.1115(6) 0.108(4) Uani 1 1 d . . . . .
H28A H -0.241135 -0.072728 -1.069692 0.162 Uiso 1 1 calc R U . . .
H28B H -0.320490 -0.034678 -1.136045 0.162 Uiso 1 1 calc R U . . .
H28C H -0.326650 -0.137870 -1.114640 0.162 Uiso 1 1 calc R U . . .
C30 C 0.2594(4) 0.0383(6) -0.2662(3) 0.0394(18) Uani 1 1 d . . . . .
H30 H 0.265882 0.106988 -0.265894 0.047 Uiso 1 1 calc R U . . .
C29 C -0.1581(7) -0.1484(11) -1.0893(6) 0.136(6) Uani 1 1 d . . . . .
H29A H -0.133367 -0.119081 -1.051318 0.204 Uiso 1 1 calc R U . . .
H29B H -0.141725 -0.217458 -1.083123 0.204 Uiso 1 1 calc R U . . .
H29C H -0.135873 -0.114145 -1.104589 0.204 Uiso 1 1 calc R U . . .
O1A O -0.2390(6) -0.2262(5) -0.8880(3) 0.084(2) Uani 1 1 d D U . . .
C42A C -0.1829(13) -0.2906(11) -0.8546(8) 0.079(6) Uani 0.501(13) 1 d D U P B 1
H42A H -0.125452 -0.270319 -0.821134 0.095 Uiso 0.501(13) 1 calc R U P B 1
C43A C -0.1316(19) -0.4538(15) -0.8232(11) 0.119(12) Uani 0.501(13) 1 d D U P B
1
H43A H -0.154571 -0.520388 -0.836190 0.178 Uiso 0.501(13) 1 calc R U P B 1
H43B H -0.085172 -0.445057 -0.822646 0.178 Uiso 0.501(13) 1 calc R U P B 1
H43C H -0.108671 -0.443088 -0.782956 0.178 Uiso 0.501(13) 1 calc R U P B 1
N1A N -0.1996(16) -0.3850(11) -0.8638(10) 0.058(5) Uani 0.501(13) 1 d D U P B 1
C44A C -0.2821(19) -0.4232(19) -0.9134(11) 0.128(18) Uani 0.501(13) 1 d D U P B
1
H44A H -0.280103 -0.494734 -0.911450 0.191 Uiso 0.501(13) 1 calc R U P B 1
H44B H -0.325017 -0.399314 -0.912742 0.191 Uiso 0.501(13) 1 calc R U P B 1
H44C H -0.298220 -0.402054 -0.950453 0.191 Uiso 0.501(13) 1 calc R U P B 1
C42B C -0.2945(12) -0.2949(9) -0.9126(8) 0.063(5) Uani 0.499(13) 1 d D U P B 2
H42B H -0.354240 -0.278867 -0.942236 0.075 Uiso 0.499(13) 1 calc R U P B 2
N1B N -0.2722(12) -0.3871(9) -0.8986(8) 0.040(4) Uani 0.499(13) 1 d D U P B 2
C43B C -0.1848(14) -0.4250(18) -0.8533(14) 0.090(11) Uani 0.499(13) 1 d D U P B
2
H43D H -0.186724 -0.496391 -0.852197 0.135 Uiso 0.499(13) 1 calc R U P B 2
H43E H -0.150803 -0.405859 -0.862837 0.135 Uiso 0.499(13) 1 calc R U P B 2
H43F H -0.157832 -0.398255 -0.814235 0.135 Uiso 0.499(13) 1 calc R U P B 2
C44B C -0.3395(13) -0.4589(12) -0.9278(9) 0.059(5) Uani 0.499(13) 1 d D U P B 2
H44D H -0.313674 -0.524084 -0.913176 0.089 Uiso 0.499(13) 1 calc R U P B 2
H44E H -0.375485 -0.446024 -0.919151 0.089 Uiso 0.499(13) 1 calc R U P B 2
H44F H -0.375300 -0.455752 -0.971034 0.089 Uiso 0.499(13) 1 calc R U P B 2
C33A C -0.881(3) 0.124(3) -1.528(3) 0.23(3) Uani 0.373(19) 1 d D U P C 1
H33A H -0.905031 0.190417 -1.541467 0.346 Uiso 0.373(19) 1 calc R U P C 1
H33B H -0.853542 0.114833 -1.486985 0.346 Uiso 0.373(19) 1 calc R U P C 1
H33C H -0.837553 0.115749 -1.530961 0.346 Uiso 0.373(19) 1 calc R U P C 1
C34A C -1.034(3) 0.100(5) -1.614(2) 0.17(3) Uani 0.373(19) 1 d D U P C 1
H34A H -1.025665 0.170681 -1.608023 0.261 Uiso 0.373(19) 1 calc R U P C 1
H34B H -1.055573 0.083809 -1.653624 0.261 Uiso 0.373(19) 1 calc R U P C 1
H34C H -1.076745 0.078876 -1.612616 0.261 Uiso 0.373(19) 1 calc R U P C 1
N13A N -0.9526(19) 0.050(2) -1.5682(13) 0.181(18) Uani 0.373(19) 1 d D U P C 1
C36A C -0.9034(16) -0.033(2) -1.5413(16) 0.18(2) Uani 0.373(19) 1 d D U P C 1
H36A H -0.913930 -0.084752 -1.526345 0.217 Uiso 0.373(19) 1 calc R U P C 1
C33B C -0.8885(10) 0.1669(9) -1.5672(9) 0.089(7) Uani 0.627(19) 1 d D U P C 2
H33D H -0.922591 0.227217 -1.584180 0.134 Uiso 0.627(19) 1 calc R U P C 2
H33E H -0.855095 0.164640 -1.524296 0.134 Uiso 0.627(19) 1 calc R U P C 2
H33F H -0.848900 0.165210 -1.573428 0.134 Uiso 0.627(19) 1 calc R U P C 2
C34B C -1.0376(11) 0.101(2) -1.6452(12) 0.166(18) Uani 0.627(19) 1 d D U P C 2
H34D H -1.048702 0.171916 -1.650205 0.249 Uiso 0.627(19) 1 calc R U P C 2
H34E H -1.056404 0.073959 -1.682040 0.249 Uiso 0.627(19) 1 calc R U P C 2
H34F H -1.069732 0.070276 -1.636640 0.249 Uiso 0.627(19) 1 calc R U P C 2
N13B N -0.9457(8) 0.0839(8) -1.5961(6) 0.084(6) Uani 0.627(19) 1 d D U P C 2
C36B C -0.9145(7) -0.0077(8) -1.5806(5) 0.041(4) Uani 0.627(19) 1 d D U P C 2
H36B H -0.954806 -0.059093 -1.604271 0.049 Uiso 0.627(19) 1 calc R U P C 2
F24A F -0.0401(5) 0.3059(19) -0.7056(4) 0.035(5) Uani 0.49(3) 1 d . U P A 1
F24B F -0.0522(9) 0.234(2) -0.7090(5) 0.054(6) Uani 0.51(3) 1 d . U P A 2
C50 C -0.0889(4) 0.3019(8) -0.7624(3) 0.050(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.956(4) . ?
Cu1 N1 1.957(4) . ?
Cu1 N8 1.985(4) 4_565 ?
Cu1 Cu2 2.9071(9) . ?
F1 C5 1.350(7) . ?
O1 C9 1.249(6) . ?
O1 Cu4 1.976(3) 3_553 ?
N1 C1 1.332(6) . ?
N1 N2 1.364(6) . ?
C1 C2 1.399(8) . ?
C1 C5 1.495(8) . ?
C45 O5 1.244(7) . ?
C45 O6 1.259(7) . ?
C45 C14 1.496(7) . ?
Cu2 N6 1.969(4) . ?
Cu2 N4 1.975(4) . ?
Cu2 N7 2.024(5) 4_565 ?
F2 C5 1.338(6) . ?
O2 C9 1.260(7) . ?
O2 Cu5 1.942(3) 4_656 ?
N2 C3 1.345(7) . ?
N2 Cu3 1.914(4) . ?
C2 C3 1.386(8) . ?
C2 C9 1.496(7) . ?
C38 N12 1.455(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 N12 1.470(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 N10 1.438(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N10 1.477(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cu3 N3 1.911(4) . ?
F3 C5 1.332(7) . ?
O3 C12 1.261(6) . ?
O3 Cu4 1.976(3) 2_442 ?
N3 C6 1.342(7) . ?
N3 N4 1.365(6) . ?
C3 C4 1.483(8) . ?
Cu4 O8 1.948(4) . ?
Cu4 O6 1.950(4) . ?
Cu4 O7 2.122(4) . ?
Cu4 Cu5 2.6269(9) 2_452 ?
F4 C4 1.344(7) . ?
O4 C12 1.255(6) . ?
O4 Cu5 1.935(3) . ?
N4 C8 1.326(6) . ?
C4 F5 1.331(6) . ?
C4 F6 1.343(7) . ?
Cu5 O9 1.988(4) 2_442 ?
Cu5 O5 2.001(4) 2_442 ?
Cu5 O12 2.097(4) . ?
N5 C15 1.334(7) . ?
N5 N6 1.355(6) . ?
N6 C13 1.333(7) . ?
C6 C7 1.392(7) . ?
C6 C11 1.493(8) . ?
F7 C11 1.345(6) . ?
O7 C18 1.243(7) . ?
N7 N8 1.354(6) . ?
N7 C21 1.356(7) . ?
C7 C8 1.402(7) . ?
C7 C12 1.483(7) . ?
F8 C11 1.332(7) . ?
O8 C24 1.252(6) . ?
N8 C23 1.353(7) . ?
C8 C10 1.505(7) . ?
F9 C11 1.348(7) . ?
O9 C24 1.259(7) . ?
N9 C18 1.296(8) . ?
N9 C20 1.452(10) . ?
N9 C19 1.474(9) . ?
F10 C10 1.357(6) . ?
O10 C30 1.231(8) . ?
N10 C30 1.315(9) . ?
C10 F11 1.326(6) . ?
C10 F12 1.333(6) . ?
O11 C27 1.246(10) . ?
N11 C27 1.298(11) . ?
N11 C28 1.446(13) . ?
N11 C29 1.448(13) . ?
F13 C17 1.345(7) . ?
C13 C14 1.391(8) . ?
C13 C16 1.503(8) . ?
F14 C17 1.316(7) . ?
C14 C15 1.391(7) . ?
F15 C17 1.324(7) . ?
C15 C17 1.493(8) . ?
F16 C16 1.322(7) . ?
C16 F17 1.328(7) . ?
C16 F18 1.338(7) . ?
C18 H18 0.9500 . ?
F19 C25 1.327(8) . ?
O12 C36B 1.206(11) . ?
O12 C36A 1.30(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C25 1.350(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C25 1.324(7) . ?
C21 C22 1.374(8) . ?
C21 C25 1.487(8) . ?
F22 C50 1.317(8) . ?
C22 C23 1.395(7) . ?
C22 C24 1.494(7) . ?
C23 C50 1.479(9) . ?
F23A C50 1.086(19) . ?
F23A F24A 1.31(4) . ?
F23B C50 1.51(2) . ?
C27 H27 0.9500 . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1A C42A 1.254(15) . ?
O1A C42B 1.274(15) . ?
C42A N1A 1.318(16) . ?
C42A H42A 0.9500 . ?
C43A N1A 1.435(17) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
N1A C44A 1.417(18) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B N1B 1.312(15) . ?
C42B H42B 0.9500 . ?
N1B C44B 1.434(16) . ?
N1B C43B 1.452(17) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C33A N13A 1.51(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A N13A 1.453(19) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
N13A C36A 1.375(19) . ?
C36A H36A 0.9500 . ?
C33B N13B 1.441(12) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B N13B 1.450(12) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
N13B C36B 1.344(11) . ?
C36B H36B 0.9500 . ?
F24A C50 1.283(11) . ?
F24B C50 1.554(17) . ?

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
N5 Cu1 N1 127.96(19) . . ?
N5 Cu1 N8 115.35(18) . 4_565 ?
N1 Cu1 N8 114.91(19) . 4_565 ?
N5 Cu1 Cu2 66.56(13) . . ?
N1 Cu1 Cu2 124.13(13) . . ?
N8 Cu1 Cu2 67.36(13) 4_565 . ?
C9 O1 Cu4 123.9(3) . 3_553 ?
C1 N1 N2 107.8(4) . . ?
C1 N1 Cu1 133.1(4) . . ?
N2 N1 Cu1 118.7(3) . . ?
N1 C1 C2 110.4(5) . . ?
N1 C1 C5 120.5(5) . . ?
C2 C1 C5 129.1(5) . . ?
O5 C45 O6 127.7(5) . . ?
O5 C45 C14 117.2(5) . . ?
O6 C45 C14 115.1(5) . . ?
N6 Cu2 N4 129.96(19) . . ?
N6 Cu2 N7 114.93(18) . 4_565 ?
N4 Cu2 N7 113.17(18) . 4_565 ?
N6 Cu2 Cu1 66.84(13) . . ?
N4 Cu2 Cu1 123.15(12) . . ?
N7 Cu2 Cu1 67.05(12) 4_565 . ?
C9 O2 Cu5 119.1(3) . 4_656 ?
C3 N2 N1 108.0(4) . . ?
C3 N2 Cu3 132.6(4) . . ?
N1 N2 Cu3 119.3(3) . . ?
C3 C2 C1 103.7(5) . . ?
C3 C2 C9 129.5(5) . . ?
C1 C2 C9 126.8(5) . . ?
N12 C38 H38A 109.5 . . ?
N12 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N12 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C37 H37A 109.5 . . ?
N12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 Cu3 N2 173.9(2) . . ?
C12 O3 Cu4 120.3(3) . 2_442 ?
C6 N3 N4 107.0(4) . . ?
C6 N3 Cu3 133.1(4) . . ?
N4 N3 Cu3 119.4(3) . . ?
N2 C3 C2 110.0(5) . . ?
N2 C3 C4 121.4(5) . . ?
C2 C3 C4 128.6(5) . . ?
O8 Cu4 O6 172.17(16) . . ?
O8 Cu4 O3 89.71(15) . 2_452 ?
O6 Cu4 O3 88.85(15) . 2_452 ?
O8 Cu4 O1 89.87(15) . 3_553 ?
O6 Cu4 O1 89.60(15) . 3_553 ?
O3 Cu4 O1 165.49(16) 2_452 3_553 ?
O8 Cu4 O7 96.91(16) . . ?
O6 Cu4 O7 90.91(16) . . ?
O3 Cu4 O7 97.28(15) 2_452 . ?
O1 Cu4 O7 97.16(15) 3_553 . ?
O8 Cu4 Cu5 86.59(11) . 2_452 ?
O6 Cu4 Cu5 85.61(11) . 2_452 ?
O3 Cu4 Cu5 84.26(11) 2_452 2_452 ?
O1 Cu4 Cu5 81.24(11) 3_553 2_452 ?
O7 Cu4 Cu5 176.17(11) . 2_452 ?
C12 O4 Cu5 122.9(3) . . ?
C8 N4 N3 108.6(4) . . ?
C8 N4 Cu2 132.9(4) . . ?
N3 N4 Cu2 118.4(3) . . ?
F5 C4 F6 106.3(5) . . ?
F5 C4 F4 106.4(5) . . ?
F6 C4 F4 106.8(5) . . ?
F5 C4 C3 111.8(5) . . ?
F6 C4 C3 112.3(5) . . ?
F4 C4 C3 112.9(5) . . ?
O4 Cu5 O2 170.60(16) . 4_455 ?
O4 Cu5 O9 89.85(16) . 2_442 ?
O2 Cu5 O9 89.02(16) 4_455 2_442 ?
O4 Cu5 O5 89.98(16) . 2_442 ?
O2 Cu5 O5 88.58(16) 4_455 2_442 ?
O9 Cu5 O5 164.19(16) 2_442 2_442 ?
O4 Cu5 O12 93.90(18) . . ?
O2 Cu5 O12 95.50(17) 4_455 . ?
O9 Cu5 O12 96.46(18) 2_442 . ?
O5 Cu5 O12 99.32(19) 2_442 . ?
O4 Cu5 Cu4 83.79(11) . 2_442 ?
O2 Cu5 Cu4 86.81(11) 4_455 2_442 ?
O9 Cu5 Cu4 81.50(11) 2_442 2_442 ?
O5 Cu5 Cu4 82.77(11) 2_442 2_442 ?
O12 Cu5 Cu4 176.90(15) . 2_442 ?
C45 O5 Cu5 121.7(4) . 2_452 ?
C15 N5 N6 107.7(4) . . ?
C15 N5 Cu1 138.3(4) . . ?
N6 N5 Cu1 114.1(3) . . ?
F3 C5 F2 106.7(5) . . ?
F3 C5 F1 106.9(4) . . ?
F2 C5 F1 106.3(5) . . ?
F3 C5 C1 112.2(5) . . ?
F2 C5 C1 111.3(4) . . ?
F1 C5 C1 113.0(5) . . ?
C45 O6 Cu4 120.7(4) . . ?
C13 N6 N5 107.5(4) . . ?
C13 N6 Cu2 139.7(4) . . ?
N5 N6 Cu2 112.5(3) . . ?
N3 C6 C7 111.1(5) . . ?
N3 C6 C11 121.1(5) . . ?
C7 C6 C11 127.8(5) . . ?
C18 O7 Cu4 117.9(4) . . ?
N8 N7 C21 107.3(4) . . ?
N8 N7 Cu2 111.6(3) . 4_566 ?
C21 N7 Cu2 138.4(4) . 4_566 ?
C6 C7 C8 102.7(4) . . ?
C6 C7 C12 129.4(5) . . ?
C8 C7 C12 127.9(5) . . ?
C24 O8 Cu4 119.3(3) . . ?
C23 N8 N7 107.8(4) . . ?
C23 N8 Cu1 135.1(4) . 4_566 ?
N7 N8 Cu1 113.9(3) . 4_566 ?
N4 C8 C7 110.5(5) . . ?
N4 C8 C10 120.1(5) . . ?
C7 C8 C10 129.4(5) . . ?
C24 O9 Cu5 123.0(3) . 2_452 ?
C18 N9 C20 120.9(6) . . ?
C18 N9 C19 120.9(6) . . ?
C20 N9 C19 118.2(6) . . ?
O1 C9 O2 126.9(5) . . ?
O1 C9 C2 116.8(5) . . ?
O2 C9 C2 116.3(5) . . ?
C30 N10 C31 122.2(8) . . ?
C30 N10 C32 119.5(8) . . ?
C31 N10 C32 118.2(8) . . ?
F11 C10 F12 108.0(5) . . ?
F11 C10 F10 107.0(4) . . ?
F12 C10 F10 105.6(4) . . ?
F11 C10 C8 112.5(4) . . ?
F12 C10 C8 111.1(4) . . ?
F10 C10 C8 112.2(5) . . ?
C27 N11 C28 124.6(9) . . ?
C27 N11 C29 119.0(9) . . ?
C28 N11 C29 116.4(9) . . ?
F8 C11 F7 106.1(5) . . ?
F8 C11 F9 107.2(5) . . ?
F7 C11 F9 105.9(5) . . ?
F8 C11 C6 113.1(5) . . ?
F7 C11 C6 111.3(5) . . ?
F9 C11 C6 112.8(5) . . ?
O4 C12 O3 126.6(5) . . ?
O4 C12 C7 116.1(5) . . ?
O3 C12 C7 117.3(5) . . ?
N6 C13 C14 111.6(5) . . ?
N6 C13 C16 120.8(5) . . ?
C14 C13 C16 127.6(5) . . ?
C13 C14 C15 101.9(5) . . ?
C13 C14 C45 129.1(5) . . ?
C15 C14 C45 129.0(5) . . ?
N5 C15 C14 111.4(5) . . ?
N5 C15 C17 121.2(5) . . ?
C14 C15 C17 127.4(5) . . ?
F16 C16 F17 106.8(5) . . ?
F16 C16 F18 107.6(5) . . ?
F17 C16 F18 105.2(4) . . ?
F16 C16 C13 112.2(5) . . ?
F17 C16 C13 112.5(5) . . ?
F18 C16 C13 112.1(5) . . ?
F14 C17 F15 109.1(5) . . ?
F14 C17 F13 105.1(5) . . ?
F15 C17 F13 105.5(5) . . ?
F14 C17 C15 113.7(5) . . ?
F15 C17 C15 111.8(5) . . ?
F13 C17 C15 111.2(5) . . ?
O7 C18 N9 123.7(6) . . ?
O7 C18 H18 118.2 . . ?
N9 C18 H18 118.2 . . ?
C36B O12 Cu5 126.2(6) . . ?
C36A O12 Cu5 111.7(13) . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C22 111.3(5) . . ?
N7 C21 C25 121.8(5) . . ?
C22 C21 C25 126.9(5) . . ?
C21 C22 C23 103.2(5) . . ?
C21 C22 C24 128.5(5) . . ?
C23 C22 C24 128.4(5) . . ?
N8 C23 C22 110.5(5) . . ?
N8 C23 C50 121.9(5) . . ?
C22 C23 C50 127.6(5) . . ?
O8 C24 O9 127.2(5) . . ?
O8 C24 C22 115.8(5) . . ?
O9 C24 C22 117.0(5) . . ?
F21 C25 F19 109.0(6) . . ?
F21 C25 F20 105.9(6) . . ?
F19 C25 F20 104.3(5) . . ?
F21 C25 C21 112.5(5) . . ?
F19 C25 C21 111.9(6) . . ?
F20 C25 C21 112.6(6) . . ?
C50 F23A F24A 63.8(19) . . ?
O11 C27 N11 126.6(10) . . ?
O11 C27 H27 116.7 . . ?
N11 C27 H27 116.7 . . ?
C38 N12 C37 114.0(6) . . ?
C38 N12 H12A 108.8 . . ?
C37 N12 H12A 108.8 . . ?
C38 N12 H12B 108.8 . . ?
C37 N12 H12B 108.8 . . ?
H12A N12 H12B 107.7 . . ?
N11 C28 H28A 109.5 . . ?
N11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C30 N10 122.6(7) . . ?
O10 C30 H30 118.7 . . ?
N10 C30 H30 118.7 . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1A C42A N1A 123.3(19) . . ?
O1A C42A H42A 118.4 . . ?
N1A C42A H42A 118.4 . . ?
N1A C43A H43A 109.5 . . ?
N1A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
N1A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A N1A C44A 123(2) . . ?
C42A N1A C43A 119.7(19) . . ?
C44A N1A C43A 117.2(19) . . ?
N1A C44A H44A 109.5 . . ?
N1A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
N1A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O1A C42B N1B 122.4(17) . . ?
O1A C42B H42B 118.8 . . ?
N1B C42B H42B 118.8 . . ?
C42B N1B C44B 118.2(16) . . ?
C42B N1B C43B 127(2) . . ?
C44B N1B C43B 115.1(16) . . ?
N1B C43B H43D 109.5 . . ?
N1B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
N1B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N1B C44B H44D 109.5 . . ?
N1B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
N1B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N13A C33A H33A 109.5 . . ?
N13A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N13A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N13A C34A H34A 109.5 . . ?
N13A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N13A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A N13A C34A 152(4) . . ?
C36A N13A C33A 98(3) . . ?
C34A N13A C33A 110(4) . . ?
O12 C36A N13A 110(2) . . ?
O12 C36A H36A 125.0 . . ?
N13A C36A H36A 125.0 . . ?
N13B C33B H33D 109.5 . . ?
N13B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N13B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N13B C34B H34D 109.5 . . ?
N13B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N13B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36B N13B C33B 121.0(11) . . ?
C36B N13B C34B 120.5(16) . . ?
C33B N13B C34B 118.4(17) . . ?
O12 C36B N13B 126.1(11) . . ?
O12 C36B H36B 117.0 . . ?
N13B C36B H36B 117.0 . . ?
C50 F24A F23A 49.4(8) . . ?
F23A C50 F24A 67(2) . . ?
F23A C50 F22 109.5(9) . . ?
F24A C50 F22 119.5(10) . . ?
F23A C50 C23 128.2(14) . . ?
F24A C50 C23 113.6(6) . . ?
F22 C50 C23 112.6(6) . . ?
F22 C50 F23B 104.8(7) . . ?
C23 C50 F23B 108.2(9) . . ?
F22 C50 F24B 92.1(10) . . ?
C23 C50 F24B 104.3(8) . . ?
F23B C50 F24B 133.5(16) . . ?

_refine_diff_density_max         1.467
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.120

