# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_cu_Farshid4_0m
_database_code_depnum_ccdc_archive 'CCDC 1823004'

_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {c54272ec-8c88-4ecc-b88b-205eae13604f}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 Cu F6 N4 O Sb, C4 H8 O'
_chemical_formula_sum            'C22 H42 Cu F6 N4 O2 Sb'
_chemical_formula_weight         693.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.2011(3)
_cell_length_b                   21.4308(6)
_cell_length_c                   14.8258(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.4330(10)
_cell_angle_gamma                90
_cell_volume                     2914.71(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      68.33

_exptl_crystal_description       rhomb
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    8.819
_shelx_estimated_absorpt_T_min   0.173
_shelx_estimated_absorpt_T_max   0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4920
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker AXS'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43477
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.632
_diffrn_reflns_theta_max         68.338
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5344
_reflns_number_gt                4774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+3.9537P] 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         5344
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.37580(3) 0.71419(2) 0.82035(2) 0.03172(9) Uani 1 1 d . . . . .
Cu1 Cu 0.10601(5) 0.56824(2) 0.55460(3) 0.02177(12) Uani 1 1 d . . . . .
F1 F 0.2571(3) 0.64326(11) 0.8201(2) 0.0593(7) Uani 1 1 d . . . . .
F2 F 0.4455(3) 0.68691(16) 0.71255(17) 0.0657(8) Uani 1 1 d . . . . .
F3 F 0.5271(3) 0.67082(14) 0.88418(18) 0.0582(7) Uani 1 1 d . . . . .
F4 F 0.3023(3) 0.73800(16) 0.92893(19) 0.0676(8) Uani 1 1 d . . . . .
F5 F 0.2250(3) 0.75631(12) 0.7536(2) 0.0583(7) Uani 1 1 d . . . . .
F6 F 0.4886(3) 0.78631(13) 0.8228(2) 0.0645(8) Uani 1 1 d . . . . .
O1 O 0.0766(3) 0.44065(10) 0.55923(16) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.0335(3) 0.63909(12) 0.63520(18) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.1117 0.6449 0.6832 0.028 Uiso 1 1 calc R U . . .
N2 N 0.1777(3) 0.63665(12) 0.47332(18) 0.0238(6) Uani 1 1 d . . . . .
H2 H 0.0998 0.6419 0.4250 0.029 Uiso 1 1 calc R U . . .
N3 N 0.1493(3) 0.48673(12) 0.59223(18) 0.0218(5) Uani 1 1 d . . . . .
N4 N 0.5483(3) 0.43980(14) 0.88483(19) 0.0316(7) Uani 1 1 d . . . . .
C1 C 0.1755(4) 0.69437(16) 0.5275(2) 0.0271(7) Uani 1 1 d . . . . .
H1A H 0.1775 0.7305 0.4881 0.033 Uiso 1 1 calc R U . . .
H1B H 0.2606 0.6959 0.5703 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0385(4) 0.69531(16) 0.5775(2) 0.0293(7) Uani 1 1 d . . . . .
H2A H 0.0372 0.7325 0.6147 0.035 Uiso 1 1 calc R U . . .
H2B H -0.0464 0.6962 0.5345 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3132(4) 0.62493(17) 0.4258(2) 0.0299(8) Uani 1 1 d . . . . .
C4 C 0.4365(4) 0.6063(2) 0.4926(3) 0.0474(11) Uani 1 1 d . . . . .
H4A H 0.4459 0.6362 0.5408 0.071 Uiso 1 1 calc R U . . .
H4B H 0.5254 0.6047 0.4628 0.071 Uiso 1 1 calc R U . . .
H4C H 0.4168 0.5659 0.5168 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2760(5) 0.5712(2) 0.3609(3) 0.0507(11) Uani 1 1 d . . . . .
H5A H 0.3575 0.5630 0.3260 0.076 Uiso 1 1 calc R U . . .
H5B H 0.1927 0.5822 0.3211 0.076 Uiso 1 1 calc R U . . .
H5C H 0.2543 0.5346 0.3947 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3537(5) 0.6825(2) 0.3717(3) 0.0524(12) Uani 1 1 d . . . . .
H6A H 0.3858 0.7153 0.4127 0.079 Uiso 1 1 calc R U . . .
H6B H 0.2700 0.6963 0.3343 0.079 Uiso 1 1 calc R U . . .
H6C H 0.4307 0.6720 0.3342 0.079 Uiso 1 1 calc R U . . .
C7 C -0.1036(4) 0.63057(18) 0.6837(2) 0.0323(8) Uani 1 1 d . . . . .
C8 C -0.0748(5) 0.5747(2) 0.7460(3) 0.0416(9) Uani 1 1 d . . . . .
H8A H -0.0551 0.5386 0.7106 0.062 Uiso 1 1 calc R U . . .
H8B H -0.1589 0.5670 0.7789 0.062 Uiso 1 1 calc R U . . .
H8C H 0.0077 0.5832 0.7878 0.062 Uiso 1 1 calc R U . . .
C9 C -0.2321(4) 0.6180(2) 0.6166(3) 0.0445(10) Uani 1 1 d . . . . .
H9A H -0.2516 0.6543 0.5797 0.067 Uiso 1 1 calc R U . . .
H9B H -0.3162 0.6084 0.6485 0.067 Uiso 1 1 calc R U . . .
H9C H -0.2104 0.5834 0.5789 0.067 Uiso 1 1 calc R U . . .
C10 C -0.1320(5) 0.6883(2) 0.7406(3) 0.0467(11) Uani 1 1 d . . . . .
H10A H -0.0464 0.6978 0.7793 0.070 Uiso 1 1 calc R U . . .
H10B H -0.2121 0.6802 0.7768 0.070 Uiso 1 1 calc R U . . .
H10C H -0.1554 0.7231 0.7013 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2500(3) 0.47278(15) 0.6647(2) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.2715(4) 0.41184(15) 0.6993(2) 0.0245(7) Uani 1 1 d . . . . .
H12 H 0.2188 0.3788 0.6726 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3687(4) 0.40120(16) 0.7715(2) 0.0263(7) Uani 1 1 d . . . . .
H13 H 0.3810 0.3608 0.7937 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4518(4) 0.45055(16) 0.8137(2) 0.0245(7) Uani 1 1 d . . . . .
C15 C 0.4300(4) 0.51153(16) 0.7775(2) 0.0268(7) Uani 1 1 d . . . . .
H15 H 0.4832 0.5448 0.8033 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3318(4) 0.52167(15) 0.7053(2) 0.0257(7) Uani 1 1 d . . . . .
H16 H 0.3189 0.5619 0.6826 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5698(5) 0.3764(2) 0.9212(3) 0.0490(11) Uani 1 1 d . . . . .
H17A H 0.4787 0.3604 0.9388 0.074 Uiso 1 1 calc R U . . .
H17B H 0.6394 0.3774 0.9729 0.074 Uiso 1 1 calc R U . . .
H17C H 0.6054 0.3498 0.8756 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6406(4) 0.4893(2) 0.9252(3) 0.0401(9) Uani 1 1 d . . . . .
H18A H 0.7052 0.5039 0.8819 0.060 Uiso 1 1 calc R U . . .
H18B H 0.6967 0.4734 0.9775 0.060 Uiso 1 1 calc R U . . .
H18C H 0.5806 0.5232 0.9428 0.060 Uiso 1 1 calc R U . . .
O2 O 0.9374(9) 0.5583(3) 0.0958(5) 0.144(2) Uani 1 1 d . . . . .
C19 C 1.0191(7) 0.6129(4) 0.1374(4) 0.085(2) Uani 1 1 d . . . . .
H19A H 1.1235 0.6061 0.1399 0.102 Uiso 1 1 calc R U . . .
H19B H 0.9909 0.6211 0.1980 0.102 Uiso 1 1 calc R U . . .
C20 C 0.9732(15) 0.6666(4) 0.0731(7) 0.152(5) Uani 1 1 d . . . . .
H20A H 0.9127 0.6964 0.1022 0.182 Uiso 1 1 calc R U . . .
H20B H 1.0579 0.6881 0.0533 0.182 Uiso 1 1 calc R U . . .
C21 C 0.8982(16) 0.6387(4) 0.0035(7) 0.162(5) Uani 1 1 d . . . . .
H21A H 0.9606 0.6338 -0.0458 0.194 Uiso 1 1 calc R U . . .
H21B H 0.8167 0.6650 -0.0176 0.194 Uiso 1 1 calc R U . . .
C22 C 0.8471(10) 0.5814(3) 0.0272(5) 0.108(3) Uani 1 1 d . . . . .
H22A H 0.7491 0.5853 0.0464 0.129 Uiso 1 1 calc R U . . .
H22B H 0.8442 0.5534 -0.0243 0.129 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F6 1.861(3) . ?
Sb1 F2 1.862(2) . ?
Sb1 F4 1.865(3) . ?
Sb1 F3 1.869(2) . ?
Sb1 F1 1.872(2) . ?
Sb1 F5 1.873(2) . ?
Cu1 N3 1.867(3) . ?
Cu1 N2 2.039(3) . ?
Cu1 N1 2.074(3) . ?
Cu1 O1 2.295(2) 3_566 ?
O1 N3 1.270(4) . ?
O1 Cu1 2.295(2) 3_566 ?
N1 C2 1.480(4) . ?
N1 C7 1.511(4) . ?
N1 H1 0.9800 . ?
N2 C1 1.476(4) . ?
N2 C3 1.501(4) . ?
N2 H2 0.9800 . ?
N3 C11 1.395(4) . ?
N4 C14 1.345(5) . ?
N4 C18 1.458(5) . ?
N4 C17 1.470(5) . ?
C1 C2 1.511(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.501(6) . ?
C3 C5 1.522(6) . ?
C3 C6 1.534(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C9 1.510(6) . ?
C7 C8 1.523(6) . ?
C7 C10 1.531(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.399(5) . ?
C11 C12 1.412(5) . ?
C12 C13 1.360(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.422(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.421(5) . ?
C15 C16 1.365(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O2 C22 1.356(9) . ?
O2 C19 1.499(9) . ?
C19 C20 1.532(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.337(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.371(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
F6 Sb1 F2 92.80(15) . . ?
F6 Sb1 F4 89.70(14) . . ?
F2 Sb1 F4 177.45(14) . . ?
F6 Sb1 F3 90.59(13) . . ?
F2 Sb1 F3 89.18(13) . . ?
F4 Sb1 F3 90.27(14) . . ?
F6 Sb1 F1 177.88(13) . . ?
F2 Sb1 F1 89.02(14) . . ?
F4 Sb1 F1 88.49(14) . . ?
F3 Sb1 F1 90.52(13) . . ?
F6 Sb1 F5 89.97(13) . . ?
F2 Sb1 F5 89.31(13) . . ?
F4 Sb1 F5 91.20(14) . . ?
F3 Sb1 F5 178.42(13) . . ?
F1 Sb1 F5 88.96(12) . . ?
N3 Cu1 N2 141.06(11) . . ?
N3 Cu1 N1 125.69(11) . . ?
N2 Cu1 N1 86.97(11) . . ?
N3 Cu1 O1 105.62(10) . 3_566 ?
N2 Cu1 O1 82.93(10) . 3_566 ?
N1 Cu1 O1 103.57(10) . 3_566 ?
N3 O1 Cu1 133.0(2) . 3_566 ?
C2 N1 C7 116.0(3) . . ?
C2 N1 Cu1 103.72(19) . . ?
C7 N1 Cu1 120.2(2) . . ?
C2 N1 H1 105.2 . . ?
C7 N1 H1 105.2 . . ?
Cu1 N1 H1 105.2 . . ?
C1 N2 C3 116.3(3) . . ?
C1 N2 Cu1 105.22(19) . . ?
C3 N2 Cu1 118.4(2) . . ?
C1 N2 H2 105.2 . . ?
C3 N2 H2 105.2 . . ?
Cu1 N2 H2 105.2 . . ?
O1 N3 C11 115.4(3) . . ?
O1 N3 Cu1 121.2(2) . . ?
C11 N3 Cu1 123.0(2) . . ?
C14 N4 C18 121.7(3) . . ?
C14 N4 C17 120.5(3) . . ?
C18 N4 C17 117.7(3) . . ?
N2 C1 C2 109.0(3) . . ?
N2 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N2 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 109.7(3) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 110.3(3) . . ?
N2 C3 C5 105.6(3) . . ?
C4 C3 C5 109.7(4) . . ?
N2 C3 C6 110.8(3) . . ?
C4 C3 C6 111.0(3) . . ?
C5 C3 C6 109.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 N1 110.4(3) . . ?
C9 C7 C8 110.5(3) . . ?
N1 C7 C8 105.7(3) . . ?
C9 C7 C10 110.4(3) . . ?
N1 C7 C10 110.4(3) . . ?
C8 C7 C10 109.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C16 118.3(3) . . ?
N3 C11 C12 123.0(3) . . ?
C16 C11 C12 118.7(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N4 C14 C15 121.2(3) . . ?
N4 C14 C13 121.2(3) . . ?
C15 C14 C13 117.6(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 O2 C19 106.3(6) . . ?
O2 C19 C20 103.1(6) . . ?
O2 C19 H19A 111.2 . . ?
C20 C19 H19A 111.2 . . ?
O2 C19 H19B 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 104.2(7) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 111.7(8) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
O2 C22 C21 108.5(7) . . ?
O2 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O2 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N3 C11 177.95(19) 3_566 . . . ?
Cu1 O1 N3 Cu1 5.2(4) 3_566 . . . ?
N2 Cu1 N3 O1 -102.1(3) . . . . ?
N1 Cu1 N3 O1 116.1(2) . . . . ?
O1 Cu1 N3 O1 -3.9(3) 3_566 . . . ?
N2 Cu1 N3 C11 85.7(3) . . . . ?
N1 Cu1 N3 C11 -56.1(3) . . . . ?
O1 Cu1 N3 C11 -176.1(2) 3_566 . . . ?
C3 N2 C1 C2 -174.4(3) . . . . ?
Cu1 N2 C1 C2 -41.3(3) . . . . ?
C7 N1 C2 C1 -175.1(3) . . . . ?
Cu1 N1 C2 C1 -41.0(3) . . . . ?
N2 C1 C2 N1 57.7(4) . . . . ?
C1 N2 C3 C4 72.8(4) . . . . ?
Cu1 N2 C3 C4 -54.0(4) . . . . ?
C1 N2 C3 C5 -168.7(3) . . . . ?
Cu1 N2 C3 C5 64.5(3) . . . . ?
C1 N2 C3 C6 -50.5(4) . . . . ?
Cu1 N2 C3 C6 -177.3(3) . . . . ?
C2 N1 C7 C9 66.9(4) . . . . ?
Cu1 N1 C7 C9 -59.2(4) . . . . ?
C2 N1 C7 C8 -173.6(3) . . . . ?
Cu1 N1 C7 C8 60.3(3) . . . . ?
C2 N1 C7 C10 -55.4(4) . . . . ?
Cu1 N1 C7 C10 178.5(3) . . . . ?
O1 N3 C11 C16 -178.8(3) . . . . ?
Cu1 N3 C11 C16 -6.2(4) . . . . ?
O1 N3 C11 C12 0.4(4) . . . . ?
Cu1 N3 C11 C12 173.0(2) . . . . ?
N3 C11 C12 C13 -178.4(3) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C18 N4 C14 C15 -3.3(5) . . . . ?
C17 N4 C14 C15 -179.8(3) . . . . ?
C18 N4 C14 C13 176.2(3) . . . . ?
C17 N4 C14 C13 -0.3(5) . . . . ?
C12 C13 C14 N4 -179.7(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
N4 C14 C15 C16 179.9(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C11 -0.1(5) . . . . ?
N3 C11 C16 C15 178.7(3) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C22 O2 C19 C20 -7.2(9) . . . . ?
O2 C19 C20 C21 -8.1(12) . . . . ?
C19 C20 C21 C22 21.2(16) . . . . ?
C19 O2 C22 C21 20.0(11) . . . . ?
C20 C21 C22 O2 -27.4(16) . . . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.097

_shelxl_version_number           2014-3


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_cu_Mo16_0m
_database_code_depnum_ccdc_archive 'CCDC 1823005'


_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {e6ff337f-5e9b-4565-9c2f-a3ffe8ff7420}


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H29 Cu N3 O), 2(F6 Sb)'
_chemical_formula_sum            'C32 H58 Cu2 F12 N6 O2 Sb2'
_chemical_formula_weight         1157.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.0469(3)
_cell_length_b                   14.8274(4)
_cell_length_c                   15.8106(4)
_cell_angle_alpha                108.0770(10)
_cell_angle_beta                 90.643(2)
_cell_angle_gamma                92.8750(10)
_cell_volume                     2235.33(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      68.40

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.316
_shelx_estimated_absorpt_T_min   0.211
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.356379
_exptl_absorpt_correction_T_max  0.753056
_exptl_absorpt_process_details   'TWINABS 2012/1 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7984
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         68.429
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7984
_reflns_number_gt                7434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+6.1576P] 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         7984
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.45827(2) 0.13791(2) 0.63696(2) 0.02250(7) Uani 1 1 d . . . . .
Sb2 Sb 0.98548(2) 0.14871(2) 0.12947(2) 0.02572(7) Uani 1 1 d . . . . .
Cu1 Cu 0.77525(5) 0.29775(4) 0.45124(3) 0.02495(12) Uani 1 1 d . . . . .
Cu2 Cu 0.69441(5) 0.28950(4) -0.05167(3) 0.02377(12) Uani 1 1 d . . . . .
F1 F 0.5886(3) 0.16774(17) 0.56437(16) 0.0442(6) Uani 1 1 d . . . . .
F2 F 0.3774(2) 0.04307(17) 0.54105(15) 0.0419(6) Uani 1 1 d . . . . .
F3 F 0.5666(3) 0.05118(18) 0.66328(18) 0.0476(6) Uani 1 1 d . . . . .
F4 F 0.5347(3) 0.23414(16) 0.73562(14) 0.0395(6) Uani 1 1 d . . . . .
F5 F 0.3528(3) 0.2268(2) 0.61240(19) 0.0624(9) Uani 1 1 d . . . . .
F6 F 0.3319(3) 0.1128(2) 0.71359(18) 0.0576(8) Uani 1 1 d . . . . .
F7 F 0.8114(3) 0.1886(2) 0.1459(2) 0.0568(7) Uani 1 1 d . . . . .
F8 F 1.0341(3) 0.25601(17) 0.09462(15) 0.0440(6) Uani 1 1 d . . . . .
F9 F 0.9380(3) 0.08532(18) 0.01077(16) 0.0492(7) Uani 1 1 d . . . . .
F10 F 0.9368(3) 0.04445(17) 0.16700(18) 0.0447(6) Uani 1 1 d . . . . .
F11 F 1.0267(3) 0.22055(19) 0.24808(15) 0.0494(7) Uani 1 1 d . . . . .
F12 F 1.1603(2) 0.1118(2) 0.11529(17) 0.0472(6) Uani 1 1 d . . . . .
O1 O 0.8490(4) 0.4807(2) 0.4778(2) 0.0524(9) Uani 1 1 d . . . . .
O2 O 0.6385(4) 0.4703(2) -0.0326(2) 0.0504(8) Uani 1 1 d . . . . .
N1 N 0.8020(4) 0.4237(2) 0.5139(2) 0.0402(9) Uani 1 1 d . . . . .
N2 N 0.6812(4) 0.4162(2) 0.0058(2) 0.0365(8) Uani 1 1 d . . . . .
N3 N 0.6140(3) 0.2153(2) 0.3929(2) 0.0259(7) Uani 1 1 d . . . . .
H3N H 0.572252 0.190906 0.439248 0.031 Uiso 1 1 calc R U . . .
N4 N 0.8861(3) 0.1855(2) 0.40223(19) 0.0233(6) Uani 1 1 d . . . . .
H4N H 0.928470 0.194336 0.348219 0.028 Uiso 1 1 calc R U . . .
N5 N 0.5693(3) 0.1737(2) -0.09255(19) 0.0232(6) Uani 1 1 d . . . . .
H5N H 0.533378 0.172033 -0.152282 0.028 Uiso 1 1 calc R U . . .
N6 N 0.8451(3) 0.2081(2) -0.10348(19) 0.0244(6) Uani 1 1 d . . . . .
H6N H 0.893848 0.196899 -0.052478 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7728(4) 0.4626(3) 0.6070(3) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.6937(5) 0.4078(3) 0.6447(3) 0.0392(10) Uani 1 1 d . . . . .
H2 H 0.662453 0.345475 0.610391 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6598(5) 0.4443(3) 0.7338(3) 0.0398(10) Uani 1 1 d . . . . .
H3 H 0.601722 0.408338 0.759725 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7107(5) 0.5321(3) 0.7834(3) 0.0412(10) Uani 1 1 d . . . . .
H4A H 0.689857 0.556540 0.844462 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7924(6) 0.5855(3) 0.7452(3) 0.0555(14) Uani 1 1 d . . . . .
H5 H 0.826128 0.646952 0.780192 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8255(5) 0.5510(3) 0.6571(3) 0.0445(11) Uani 1 1 d . . . . .
H6 H 0.883374 0.587337 0.631429 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5068(4) 0.2633(3) 0.3580(3) 0.0320(9) Uani 1 1 d . . . . .
C8 C 0.4470(4) 0.3320(3) 0.4393(3) 0.0400(10) Uani 1 1 d . . . . .
H8A H 0.374812 0.364004 0.420286 0.060 Uiso 1 1 calc R U . . .
H8B H 0.516170 0.379426 0.471910 0.060 Uiso 1 1 calc R U . . .
H8C H 0.411615 0.296851 0.478183 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5698(5) 0.3178(3) 0.3002(3) 0.0407(10) Uani 1 1 d . . . . .
H9A H 0.613700 0.273718 0.250329 0.061 Uiso 1 1 calc R U . . .
H9B H 0.635713 0.365965 0.335776 0.061 Uiso 1 1 calc R U . . .
H9C H 0.500487 0.348905 0.277136 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3988(4) 0.1896(3) 0.3057(3) 0.0434(11) Uani 1 1 d . . . . .
H10A H 0.324201 0.222244 0.290388 0.065 Uiso 1 1 calc R U . . .
H10B H 0.366990 0.150741 0.342320 0.065 Uiso 1 1 calc R U . . .
H10C H 0.436199 0.148643 0.251107 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6703(4) 0.1324(3) 0.3266(3) 0.0314(9) Uani 1 1 d . . . . .
H11A H 0.698325 0.149837 0.273631 0.038 Uiso 1 1 calc R U . . .
H11B H 0.601857 0.079149 0.307274 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7888(4) 0.1024(3) 0.3690(3) 0.0295(8) Uani 1 1 d . . . . .
H12A H 0.759606 0.079857 0.418874 0.035 Uiso 1 1 calc R U . . .
H12B H 0.831052 0.049765 0.324656 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9993(4) 0.1737(3) 0.4610(2) 0.0281(8) Uani 1 1 d . . . . .
C14 C 1.0979(4) 0.2580(3) 0.4729(3) 0.0354(9) Uani 1 1 d . . . . .
H14A H 1.133882 0.256145 0.415134 0.053 Uiso 1 1 calc R U . . .
H14B H 1.170815 0.255132 0.513547 0.053 Uiso 1 1 calc R U . . .
H14C H 1.052502 0.317055 0.497896 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0670(5) 0.0814(3) 0.4166(3) 0.0407(10) Uani 1 1 d . . . . .
H15A H 1.005222 0.027040 0.413513 0.061 Uiso 1 1 calc R U . . .
H15B H 1.146983 0.078605 0.451562 0.061 Uiso 1 1 calc R U . . .
H15C H 1.092087 0.079212 0.356342 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9439(5) 0.1737(4) 0.5502(3) 0.0439(11) Uani 1 1 d . . . . .
H16A H 0.877197 0.120784 0.540989 0.066 Uiso 1 1 calc R U . . .
H16B H 0.902273 0.233828 0.578031 0.066 Uiso 1 1 calc R U . . .
H16C H 1.016530 0.166615 0.589167 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7162(4) 0.4587(3) 0.0991(3) 0.0303(8) Uani 1 1 d . . . . .
C18 C 0.7916(5) 0.4073(3) 0.1387(3) 0.0460(11) Uani 1 1 d . . . . .
H18 H 0.817037 0.345733 0.105487 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8301(6) 0.4462(4) 0.2277(3) 0.0539(13) Uani 1 1 d . . . . .
H19 H 0.884817 0.412281 0.255193 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7893(5) 0.5333(3) 0.2759(3) 0.0442(11) Uani 1 1 d . . . . .
H20 H 0.818205 0.561218 0.336212 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7055(6) 0.5808(4) 0.2362(3) 0.0542(13) Uani 1 1 d . . . . .
H21 H 0.672509 0.639500 0.270678 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6693(5) 0.5437(3) 0.1471(3) 0.0445(11) Uani 1 1 d . . . . .
H22 H 0.612839 0.576783 0.119729 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4493(4) 0.1687(3) -0.0375(2) 0.0277(8) Uani 1 1 d . . . . .
C24 C 0.4946(4) 0.1873(3) 0.0591(3) 0.0389(10) Uani 1 1 d . . . . .
H24A H 0.558550 0.140625 0.062339 0.058 Uiso 1 1 calc R U . . .
H24B H 0.417207 0.181805 0.094746 0.058 Uiso 1 1 calc R U . . .
H24C H 0.537059 0.251437 0.082314 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3622(4) 0.2481(3) -0.0438(3) 0.0349(9) Uani 1 1 d . . . . .
H25A H 0.336259 0.237752 -0.106154 0.052 Uiso 1 1 calc R U . . .
H25B H 0.412466 0.309467 -0.020226 0.052 Uiso 1 1 calc R U . . .
H25C H 0.282153 0.248057 -0.008972 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3714(4) 0.0729(3) -0.0737(3) 0.0398(10) Uani 1 1 d . . . . .
H26A H 0.347168 0.061345 -0.136534 0.060 Uiso 1 1 calc R U . . .
H26B H 0.290235 0.073466 -0.039734 0.060 Uiso 1 1 calc R U . . .
H26C H 0.426659 0.022337 -0.068031 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6591(4) 0.0934(3) -0.1095(3) 0.0309(8) Uani 1 1 d . . . . .
H27A H 0.611460 0.033953 -0.146591 0.037 Uiso 1 1 calc R U . . .
H27B H 0.686464 0.084501 -0.052348 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7803(4) 0.1150(3) -0.1566(3) 0.0303(8) Uani 1 1 d . . . . .
H28A H 0.843837 0.064322 -0.164095 0.036 Uiso 1 1 calc R U . . .
H28B H 0.753795 0.117194 -0.216417 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9462(4) 0.2517(3) -0.1513(2) 0.0302(8) Uani 1 1 d . . . . .
C30 C 1.0201(4) 0.3336(3) -0.0816(3) 0.0375(10) Uani 1 1 d . . . . .
H30A H 1.088248 0.362867 -0.110158 0.056 Uiso 1 1 calc R U . . .
H30B H 1.062833 0.309824 -0.037262 0.056 Uiso 1 1 calc R U . . .
H30C H 0.956997 0.380987 -0.052184 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8724(4) 0.2898(3) -0.2166(3) 0.0401(10) Uani 1 1 d . . . . .
H31A H 0.936735 0.320638 -0.246437 0.060 Uiso 1 1 calc R U . . .
H31B H 0.809787 0.336031 -0.184338 0.060 Uiso 1 1 calc R U . . .
H31C H 0.823277 0.237118 -0.261090 0.060 Uiso 1 1 calc R U . . .
C32 C 1.0443(4) 0.1787(3) -0.1996(3) 0.0406(10) Uani 1 1 d . . . . .
H32A H 0.997557 0.129734 -0.248830 0.061 Uiso 1 1 calc R U . . .
H32B H 1.082074 0.149262 -0.157906 0.061 Uiso 1 1 calc R U . . .
H32C H 1.116119 0.210463 -0.223122 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F5 1.860(3) . ?
Sb1 F2 1.863(2) . ?
Sb1 F3 1.864(2) . ?
Sb1 F6 1.867(2) . ?
Sb1 F1 1.876(2) . ?
Sb1 F4 1.882(2) . ?
Sb2 F12 1.862(2) . ?
Sb2 F9 1.864(2) . ?
Sb2 F10 1.866(2) . ?
Sb2 F7 1.870(3) . ?
Sb2 F11 1.877(2) . ?
Sb2 F8 1.883(2) . ?
Cu1 N1 1.826(3) . ?
Cu1 N4 2.005(3) . ?
Cu1 N3 2.010(3) . ?
Cu2 N2 1.828(3) . ?
Cu2 N6 2.004(3) . ?
Cu2 N5 2.006(3) . ?
O1 N1 1.236(5) . ?
O2 N2 1.234(4) . ?
N1 C1 1.444(5) . ?
N2 C17 1.444(5) . ?
N3 C11 1.487(5) . ?
N3 C7 1.510(5) . ?
N3 H3N 1.0000 . ?
N4 C12 1.488(5) . ?
N4 C13 1.511(5) . ?
N4 H4N 1.0000 . ?
N5 C27 1.489(5) . ?
N5 C23 1.507(5) . ?
N5 H5N 1.0000 . ?
N6 C28 1.488(5) . ?
N6 C29 1.509(5) . ?
N6 H6N 1.0000 . ?
C1 C2 1.376(6) . ?
C1 C6 1.379(6) . ?
C2 C3 1.396(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.520(6) . ?
C7 C8 1.522(6) . ?
C7 C10 1.535(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.511(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(6) . ?
C13 C16 1.523(5) . ?
C13 C15 1.528(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.365(6) . ?
C17 C18 1.375(6) . ?
C18 C19 1.387(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.525(5) . ?
C23 C26 1.527(5) . ?
C23 C25 1.529(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.507(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.518(6) . ?
C29 C31 1.523(5) . ?
C29 C32 1.528(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 Sb1 F2 89.93(12) . . ?
F5 Sb1 F3 178.63(13) . . ?
F2 Sb1 F3 91.39(12) . . ?
F5 Sb1 F6 91.39(15) . . ?
F2 Sb1 F6 90.73(11) . . ?
F3 Sb1 F6 88.97(14) . . ?
F5 Sb1 F1 88.46(14) . . ?
F2 Sb1 F1 91.91(11) . . ?
F3 Sb1 F1 91.11(12) . . ?
F6 Sb1 F1 177.36(11) . . ?
F5 Sb1 F4 89.30(12) . . ?
F2 Sb1 F4 178.18(11) . . ?
F3 Sb1 F4 89.39(11) . . ?
F6 Sb1 F4 87.64(11) . . ?
F1 Sb1 F4 89.72(11) . . ?
F12 Sb2 F9 92.99(12) . . ?
F12 Sb2 F10 90.73(12) . . ?
F9 Sb2 F10 93.65(12) . . ?
F12 Sb2 F7 178.55(13) . . ?
F9 Sb2 F7 88.24(13) . . ?
F10 Sb2 F7 89.95(12) . . ?
F12 Sb2 F11 90.04(13) . . ?
F9 Sb2 F11 175.63(12) . . ?
F10 Sb2 F11 89.46(11) . . ?
F7 Sb2 F11 88.69(14) . . ?
F12 Sb2 F8 89.79(12) . . ?
F9 Sb2 F8 87.71(11) . . ?
F10 Sb2 F8 178.52(11) . . ?
F7 Sb2 F8 89.50(12) . . ?
F11 Sb2 F8 89.15(10) . . ?
N1 Cu1 N4 137.70(15) . . ?
N1 Cu1 N3 133.67(16) . . ?
N4 Cu1 N3 88.48(12) . . ?
N2 Cu2 N6 134.37(15) . . ?
N2 Cu2 N5 136.69(15) . . ?
N6 Cu2 N5 88.92(12) . . ?
O1 N1 C1 116.1(3) . . ?
O1 N1 Cu1 120.6(3) . . ?
C1 N1 Cu1 123.3(3) . . ?
O2 N2 C17 116.0(3) . . ?
O2 N2 Cu2 121.8(3) . . ?
C17 N2 Cu2 122.2(2) . . ?
C11 N3 C7 115.9(3) . . ?
C11 N3 Cu1 104.1(2) . . ?
C7 N3 Cu1 116.4(2) . . ?
C11 N3 H3N 106.6 . . ?
C7 N3 H3N 106.6 . . ?
Cu1 N3 H3N 106.6 . . ?
C12 N4 C13 115.8(3) . . ?
C12 N4 Cu1 105.3(2) . . ?
C13 N4 Cu1 117.1(2) . . ?
C12 N4 H4N 105.9 . . ?
C13 N4 H4N 105.9 . . ?
Cu1 N4 H4N 105.9 . . ?
C27 N5 C23 116.4(3) . . ?
C27 N5 Cu2 103.7(2) . . ?
C23 N5 Cu2 118.1(2) . . ?
C27 N5 H5N 105.9 . . ?
C23 N5 H5N 105.9 . . ?
Cu2 N5 H5N 105.9 . . ?
C28 N6 C29 115.8(3) . . ?
C28 N6 Cu2 105.1(2) . . ?
C29 N6 Cu2 115.3(2) . . ?
C28 N6 H6N 106.7 . . ?
C29 N6 H6N 106.7 . . ?
Cu2 N6 H6N 106.7 . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 N1 118.0(3) . . ?
C6 C1 N1 121.0(4) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
N3 C7 C9 109.1(3) . . ?
N3 C7 C8 106.2(3) . . ?
C9 C7 C8 109.9(4) . . ?
N3 C7 C10 110.3(3) . . ?
C9 C7 C10 111.2(3) . . ?
C8 C7 C10 109.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 108.8(3) . . ?
N3 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N4 C12 C11 108.7(3) . . ?
N4 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
N4 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
N4 C13 C14 106.7(3) . . ?
N4 C13 C16 108.7(3) . . ?
C14 C13 C16 110.5(4) . . ?
N4 C13 C15 110.4(3) . . ?
C14 C13 C15 109.8(3) . . ?
C16 C13 C15 110.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.4(4) . . ?
C22 C17 N2 121.1(4) . . ?
C18 C17 N2 117.3(4) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C17 C22 C21 118.7(4) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N5 C23 C24 109.2(3) . . ?
N5 C23 C26 111.2(3) . . ?
C24 C23 C26 111.1(3) . . ?
N5 C23 C25 106.0(3) . . ?
C24 C23 C25 109.3(3) . . ?
C26 C23 C25 109.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 109.2(3) . . ?
N5 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
N5 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
N6 C28 C27 109.4(3) . . ?
N6 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N6 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N6 C29 C30 107.2(3) . . ?
N6 C29 C31 108.6(3) . . ?
C30 C29 C31 109.3(4) . . ?
N6 C29 C32 110.8(3) . . ?
C30 C29 C32 110.0(3) . . ?
C31 C29 C32 110.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 O1 73.6(4) . . . . ?
N3 Cu1 N1 O1 -100.4(4) . . . . ?
N4 Cu1 N1 C1 -105.4(4) . . . . ?
N3 Cu1 N1 C1 80.6(4) . . . . ?
N6 Cu2 N2 O2 102.0(4) . . . . ?
N5 Cu2 N2 O2 -76.2(4) . . . . ?
N6 Cu2 N2 C17 -79.9(4) . . . . ?
N5 Cu2 N2 C17 101.9(4) . . . . ?
O1 N1 C1 C2 165.6(4) . . . . ?
Cu1 N1 C1 C2 -15.4(5) . . . . ?
O1 N1 C1 C6 -16.1(6) . . . . ?
Cu1 N1 C1 C6 162.9(3) . . . . ?
C6 C1 C2 C3 3.8(7) . . . . ?
N1 C1 C2 C3 -177.9(4) . . . . ?
C1 C2 C3 C4 -3.1(7) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
C2 C1 C6 C5 -2.9(7) . . . . ?
N1 C1 C6 C5 178.8(4) . . . . ?
C11 N3 C7 C9 -72.1(4) . . . . ?
Cu1 N3 C7 C9 50.7(4) . . . . ?
C11 N3 C7 C8 169.4(3) . . . . ?
Cu1 N3 C7 C8 -67.7(4) . . . . ?
C11 N3 C7 C10 50.3(4) . . . . ?
Cu1 N3 C7 C10 173.2(3) . . . . ?
C7 N3 C11 C12 171.7(3) . . . . ?
Cu1 N3 C11 C12 42.6(3) . . . . ?
C13 N4 C12 C11 169.5(3) . . . . ?
Cu1 N4 C12 C11 38.4(3) . . . . ?
N3 C11 C12 N4 -56.1(4) . . . . ?
C12 N4 C13 C14 170.0(3) . . . . ?
Cu1 N4 C13 C14 -64.8(3) . . . . ?
C12 N4 C13 C16 -70.8(4) . . . . ?
Cu1 N4 C13 C16 54.4(4) . . . . ?
C12 N4 C13 C15 50.7(4) . . . . ?
Cu1 N4 C13 C15 176.0(3) . . . . ?
O2 N2 C17 C22 18.5(6) . . . . ?
Cu2 N2 C17 C22 -159.7(4) . . . . ?
O2 N2 C17 C18 -165.4(4) . . . . ?
Cu2 N2 C17 C18 16.3(5) . . . . ?
C22 C17 C18 C19 -5.4(8) . . . . ?
N2 C17 C18 C19 178.5(5) . . . . ?
C17 C18 C19 C20 2.3(8) . . . . ?
C18 C19 C20 C21 2.4(8) . . . . ?
C19 C20 C21 C22 -4.0(8) . . . . ?
C18 C17 C22 C21 3.8(7) . . . . ?
N2 C17 C22 C21 179.7(4) . . . . ?
C20 C21 C22 C17 0.9(8) . . . . ?
C27 N5 C23 C24 72.0(4) . . . . ?
Cu2 N5 C23 C24 -52.4(4) . . . . ?
C27 N5 C23 C26 -51.0(4) . . . . ?
Cu2 N5 C23 C26 -175.4(3) . . . . ?
C27 N5 C23 C25 -170.2(3) . . . . ?
Cu2 N5 C23 C25 65.4(3) . . . . ?
C23 N5 C27 C28 -174.0(3) . . . . ?
Cu2 N5 C27 C28 -42.5(3) . . . . ?
C29 N6 C28 C27 -165.3(3) . . . . ?
Cu2 N6 C28 C27 -36.8(3) . . . . ?
N5 C27 C28 N6 55.2(4) . . . . ?
C28 N6 C29 C30 -168.3(3) . . . . ?
Cu2 N6 C29 C30 68.4(3) . . . . ?
C28 N6 C29 C31 73.7(4) . . . . ?
Cu2 N6 C29 C31 -49.6(4) . . . . ?
C28 N6 C29 C32 -48.3(4) . . . . ?
Cu2 N6 C29 C32 -171.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N F1 1.00 2.12 3.016(4) 148.7 .
N4 H4N F11 1.00 2.00 2.999(4) 174.4 .
N5 H5N F4 1.00 2.24 3.135(4) 148.8 1_554
N6 H6N F9 1.00 2.24 3.102(4) 143.3 .

_refine_diff_density_max         1.257
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.086


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_cu_Mo18_0m
_database_code_depnum_ccdc_archive 'CCDC 1823008'


_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {8b7b88f0-7dfe-4277-80d9-be12e1dded64}


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H40 Cu N6 O, C F3 O3 S'
_chemical_formula_sum            'C21 H40 Cu F3 N6 O4 S'
_chemical_formula_weight         593.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.7738(11)
_cell_length_b                   25.446(3)
_cell_length_c                   12.7528(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.723(7)
_cell_angle_gamma                90
_cell_volume                     2740.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    116(2)
_cell_measurement_reflns_used    8636
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      67.70

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    2.350
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'

_exptl_special_details           ?

_diffrn_ambient_temperature      116(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37557
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4990
_reflns_number_gt                4536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+1.4474P] 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         4990
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62963(3) 0.14939(2) 0.21409(2) 0.02094(8) Uani 1 1 d . . . . .
S1 S 0.31607(5) 0.37590(2) 0.18208(3) 0.02084(10) Uani 1 1 d . . . . .
F1 F 0.19229(14) 0.38646(4) 0.34798(9) 0.0364(3) Uani 1 1 d . . . . .
F2 F 0.36001(12) 0.32307(4) 0.36492(8) 0.0295(2) Uani 1 1 d . . . . .
F3 F 0.12620(12) 0.31488(4) 0.25698(9) 0.0347(2) Uani 1 1 d . . . . .
O1 O 0.74051(16) 0.05720(6) 0.14530(10) 0.0407(3) Uani 1 1 d . . . . .
O2 O 0.17920(15) 0.40214(5) 0.11440(10) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.44324(15) 0.40968(5) 0.23819(10) 0.0307(3) Uani 1 1 d . . . . .
O4 O 0.36370(15) 0.32901(4) 0.13538(9) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.76479(16) 0.08849(6) 0.22474(11) 0.0246(3) Uani 1 1 d . . . . .
N2 N 1.26902(16) 0.04679(5) 0.58499(11) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.74442(15) 0.21301(5) 0.14945(11) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.42014(15) 0.17000(5) 0.07415(10) 0.0186(3) Uani 1 1 d . . . . .
N5 N 0.48178(15) 0.17194(5) 0.31054(10) 0.0188(3) Uani 1 1 d . . . . .
N6 N 0.25487(16) 0.06149(5) 0.07835(11) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.89469(19) 0.07740(6) 0.31149(13) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.99098(19) 0.03277(6) 0.31476(13) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.9694 0.0094 0.2544 0.026 Uiso 1 1 calc R U . . .
C3 C 1.11460(19) 0.02266(6) 0.40346(13) 0.0214(3) Uani 1 1 d . . . . .
H3 H 1.1782 -0.0076 0.4038 0.026 Uiso 1 1 calc R U . . .
C4 C 1.15024(18) 0.05668(6) 0.49598(13) 0.0200(3) Uani 1 1 d . . . . .
C5 C 1.3757(2) 0.00194(7) 0.59596(14) 0.0264(4) Uani 1 1 d . . . . .
H5A H 1.3422 -0.0203 0.5310 0.040 Uiso 1 1 calc R U . . .
H5B H 1.3728 -0.0185 0.6605 0.040 Uiso 1 1 calc R U . . .
H5C H 1.4838 0.0145 0.6036 0.040 Uiso 1 1 calc R U . . .
C6 C 1.3036(2) 0.08176(8) 0.67944(15) 0.0371(5) Uani 1 1 d . . . . .
H6A H 1.3449 0.1152 0.6605 0.056 Uiso 1 1 calc R U . . .
H6B H 1.3827 0.0654 0.7399 0.056 Uiso 1 1 calc R U . . .
H6C H 1.2064 0.0882 0.7012 0.056 Uiso 1 1 calc R U . . .
C7 C 1.05326(19) 0.10215(6) 0.49090(14) 0.0239(3) Uani 1 1 d . . . . .
H7 H 1.0756 0.1262 0.5500 0.029 Uiso 1 1 calc R U . . .
C8 C 0.92875(19) 0.11141(6) 0.40191(13) 0.0223(3) Uani 1 1 d . . . . .
H8 H 0.8639 0.1414 0.4010 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7542(2) 0.26464(7) 0.20300(15) 0.0325(4) Uani 1 1 d . . . . .
H9A H 0.8178 0.2616 0.2788 0.049 Uiso 1 1 calc R U . . .
H9B H 0.6474 0.2767 0.2012 0.049 Uiso 1 1 calc R U . . .
H9C H 0.8038 0.2900 0.1646 0.049 Uiso 1 1 calc R U . . .
C10 C 0.64504(19) 0.21665(7) 0.03595(13) 0.0237(3) Uani 1 1 d . . . . .
H10A H 0.6639 0.1856 -0.0055 0.028 Uiso 1 1 calc R U . . .
H10B H 0.6747 0.2484 0.0011 0.028 Uiso 1 1 calc R U . . .
C11 C 0.47170(19) 0.21940(6) 0.03256(13) 0.0222(3) Uani 1 1 d . . . . .
H11A H 0.4539 0.2493 0.0775 0.027 Uiso 1 1 calc R U . . .
H11B H 0.4078 0.2254 -0.0433 0.027 Uiso 1 1 calc R U . . .
C12 C 0.29247(18) 0.18096(6) 0.12691(13) 0.0206(3) Uani 1 1 d . . . . .
H12A H 0.2369 0.1478 0.1339 0.025 Uiso 1 1 calc R U . . .
H12B H 0.2146 0.2053 0.0806 0.025 Uiso 1 1 calc R U . . .
C13 C 0.35821(18) 0.20518(6) 0.23892(12) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.4036 0.2401 0.2310 0.023 Uiso 1 1 calc R U . . .
H13B H 0.2708 0.2104 0.2733 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5586(2) 0.20224(7) 0.40931(13) 0.0263(4) Uani 1 1 d . . . . .
H14A H 0.6072 0.2339 0.3888 0.039 Uiso 1 1 calc R U . . .
H14B H 0.6404 0.1806 0.4579 0.039 Uiso 1 1 calc R U . . .
H14C H 0.4793 0.2123 0.4469 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4094(2) 0.12430(7) 0.34388(15) 0.0277(4) Uani 1 1 d . . . . .
H15A H 0.4907 0.1042 0.3965 0.042 Uiso 1 1 calc R U . . .
H15B H 0.3638 0.1025 0.2797 0.042 Uiso 1 1 calc R U . . .
H15C H 0.3259 0.1347 0.3775 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3640(2) 0.13275(7) -0.01827(13) 0.0266(4) Uani 1 1 d . . . . .
H16A H 0.4320 0.1367 -0.0683 0.032 Uiso 1 1 calc R U . . .
H16B H 0.2550 0.1428 -0.0590 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3637(2) 0.07545(7) 0.01382(15) 0.0282(4) Uani 1 1 d . . . . .
H17A H 0.3367 0.0540 -0.0534 0.034 Uiso 1 1 calc R U . . .
H17B H 0.4723 0.0657 0.0558 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0907(2) 0.06502(7) 0.01363(15) 0.0301(4) Uani 1 1 d . . . . .
H18A H 0.0737 0.0414 -0.0491 0.045 Uiso 1 1 calc R U . . .
H18B H 0.0672 0.1012 -0.0120 0.045 Uiso 1 1 calc R U . . .
H18C H 0.0207 0.0549 0.0584 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2879(2) 0.00789(7) 0.11945(16) 0.0344(4) Uani 1 1 d . . . . .
H19A H 0.2176 -0.0011 0.1648 0.052 Uiso 1 1 calc R U . . .
H19B H 0.3983 0.0054 0.1631 0.052 Uiso 1 1 calc R U . . .
H19C H 0.2700 -0.0166 0.0580 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9053(2) 0.19675(9) 0.14868(17) 0.0388(5) Uani 1 1 d . . . . .
H20A H 0.9508 0.2231 0.1099 0.058 Uiso 1 1 calc R U . . .
H20B H 0.9004 0.1627 0.1119 0.058 Uiso 1 1 calc R U . . .
H20C H 0.9717 0.1936 0.2238 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2449(2) 0.34890(6) 0.29316(14) 0.0232(3) 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 N1 1.9336(14) . ?
Cu1 N5 2.0952(13) . ?
Cu1 N3 2.1828(14) . ?
Cu1 N4 2.2495(13) . ?
S1 O3 1.4363(12) . ?
S1 O2 1.4392(13) . ?
S1 O4 1.4449(12) . ?
S1 C21 1.8296(17) . ?
F1 C21 1.3380(19) . ?
F2 C21 1.337(2) . ?
F3 C21 1.3366(19) . ?
O1 N1 1.2604(19) . ?
N1 C1 1.385(2) . ?
N2 C4 1.341(2) . ?
N2 C5 1.459(2) . ?
N2 C6 1.462(2) . ?
N3 C9 1.473(2) . ?
N3 C20 1.473(2) . ?
N3 C10 1.476(2) . ?
N4 C12 1.481(2) . ?
N4 C11 1.482(2) . ?
N4 C16 1.489(2) . ?
N5 C14 1.475(2) . ?
N5 C13 1.4793(19) . ?
N5 C15 1.483(2) . ?
N6 C18 1.456(2) . ?
N6 C19 1.462(2) . ?
N6 C17 1.463(2) . ?
C1 C8 1.408(2) . ?
C1 C2 1.409(2) . ?
C2 C3 1.363(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(2) . ?
C3 H3 0.9500 . ?
C4 C7 1.427(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.366(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.511(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.515(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
N1 Cu1 N5 130.08(5) . . ?
N1 Cu1 N3 106.50(6) . . ?
N5 Cu1 N3 116.17(5) . . ?
N1 Cu1 N4 126.60(5) . . ?
N5 Cu1 N4 84.21(5) . . ?
N3 Cu1 N4 83.62(5) . . ?
O3 S1 O2 115.49(8) . . ?
O3 S1 O4 115.28(8) . . ?
O2 S1 O4 115.05(7) . . ?
O3 S1 C21 102.77(7) . . ?
O2 S1 C21 103.54(8) . . ?
O4 S1 C21 101.92(7) . . ?
O1 N1 C1 115.87(13) . . ?
O1 N1 Cu1 118.88(11) . . ?
C1 N1 Cu1 125.14(11) . . ?
C4 N2 C5 124.03(14) . . ?
C4 N2 C6 121.57(14) . . ?
C5 N2 C6 114.39(14) . . ?
C9 N3 C20 108.56(14) . . ?
C9 N3 C10 110.08(13) . . ?
C20 N3 C10 108.87(14) . . ?
C9 N3 Cu1 117.48(11) . . ?
C20 N3 Cu1 109.58(11) . . ?
C10 N3 Cu1 101.92(9) . . ?
C12 N4 C11 110.17(12) . . ?
C12 N4 C16 110.53(12) . . ?
C11 N4 C16 108.93(12) . . ?
C12 N4 Cu1 103.86(9) . . ?
C11 N4 Cu1 102.63(9) . . ?
C16 N4 Cu1 120.24(10) . . ?
C14 N5 C13 108.50(12) . . ?
C14 N5 C15 108.33(13) . . ?
C13 N5 C15 110.19(12) . . ?
C14 N5 Cu1 115.60(10) . . ?
C13 N5 Cu1 105.12(9) . . ?
C15 N5 Cu1 109.02(10) . . ?
C18 N6 C19 109.31(14) . . ?
C18 N6 C17 111.23(14) . . ?
C19 N6 C17 109.39(14) . . ?
N1 C1 C8 118.36(14) . . ?
N1 C1 C2 123.00(15) . . ?
C8 C1 C2 118.61(14) . . ?
C3 C2 C1 120.83(15) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.20(14) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N2 C4 C7 120.52(15) . . ?
N2 C4 C3 122.11(14) . . ?
C7 C4 C3 117.37(14) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 120.69(15) . . ?
C8 C7 H7 119.7 . . ?
C4 C7 H7 119.7 . . ?
C7 C8 C1 121.27(15) . . ?
C7 C8 H8 119.4 . . ?
C1 C8 H8 119.4 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 110.69(13) . . ?
N3 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N4 C11 C10 110.67(13) . . ?
N4 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C13 111.25(12) . . ?
N4 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N4 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N5 C13 C12 112.13(12) . . ?
N5 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N5 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 115.06(14) . . ?
N4 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
N4 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N6 C17 C16 115.78(14) . . ?
N6 C17 H17A 108.3 . . ?
C16 C17 H17A 108.3 . . ?
N6 C17 H17B 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 C21 F2 106.93(13) . . ?
F3 C21 F1 107.22(13) . . ?
F2 C21 F1 107.27(13) . . ?
F3 C21 S1 111.93(12) . . ?
F2 C21 S1 111.19(11) . . ?
F1 C21 S1 112.01(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C1 C8 179.20(15) . . . . ?
Cu1 N1 C1 C8 3.0(2) . . . . ?
O1 N1 C1 C2 -2.9(2) . . . . ?
Cu1 N1 C1 C2 -179.10(12) . . . . ?
N1 C1 C2 C3 -177.91(15) . . . . ?
C8 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C5 N2 C4 C7 -178.60(15) . . . . ?
C6 N2 C4 C7 0.0(2) . . . . ?
C5 N2 C4 C3 1.8(2) . . . . ?
C6 N2 C4 C3 -179.60(16) . . . . ?
C2 C3 C4 N2 178.44(15) . . . . ?
C2 C3 C4 C7 -1.2(2) . . . . ?
N2 C4 C7 C8 -177.72(15) . . . . ?
C3 C4 C7 C8 1.9(2) . . . . ?
C4 C7 C8 C1 -1.7(3) . . . . ?
N1 C1 C8 C7 178.76(15) . . . . ?
C2 C1 C8 C7 0.8(2) . . . . ?
C9 N3 C10 C11 -75.65(17) . . . . ?
C20 N3 C10 C11 165.46(14) . . . . ?
Cu1 N3 C10 C11 49.74(14) . . . . ?
C12 N4 C11 C10 149.03(13) . . . . ?
C16 N4 C11 C10 -89.57(15) . . . . ?
Cu1 N4 C11 C10 38.93(13) . . . . ?
N3 C10 C11 N4 -64.82(17) . . . . ?
C11 N4 C12 C13 -76.28(15) . . . . ?
C16 N4 C12 C13 163.29(13) . . . . ?
Cu1 N4 C12 C13 33.02(14) . . . . ?
C14 N5 C13 C12 169.99(13) . . . . ?
C15 N5 C13 C12 -71.55(16) . . . . ?
Cu1 N5 C13 C12 45.77(14) . . . . ?
N4 C12 C13 N5 -56.09(17) . . . . ?
C12 N4 C16 C17 -80.02(17) . . . . ?
C11 N4 C16 C17 158.80(14) . . . . ?
Cu1 N4 C16 C17 40.93(18) . . . . ?
C18 N6 C17 C16 69.33(18) . . . . ?
C19 N6 C17 C16 -169.82(14) . . . . ?
N4 C16 C17 N6 64.7(2) . . . . ?
O3 S1 C21 F3 -178.60(11) . . . . ?
O2 S1 C21 F3 60.84(13) . . . . ?
O4 S1 C21 F3 -58.90(13) . . . . ?
O3 S1 C21 F2 -59.08(12) . . . . ?
O2 S1 C21 F2 -179.64(11) . . . . ?
O4 S1 C21 F2 60.62(12) . . . . ?
O3 S1 C21 F1 60.94(13) . . . . ?
O2 S1 C21 F1 -59.62(13) . . . . ?
O4 S1 C21 F1 -179.36(12) . . . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.046

_shelxl_version_number           2014-3


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_cu_Farshid6_0ma
_database_code_depnum_ccdc_archive 'CCDC 1823006'


_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {78e828f8-f1d2-4d6d-8dbf-1db602f4c3cb}


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 Cu N4 O, F6 Sb'
_chemical_formula_sum            'C18 H34 Cu F6 N4 O Sb'
_chemical_formula_weight         621.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   11.8998(4)
_cell_length_b                   25.1515(9)
_cell_length_c                   8.3707(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.987(3)
_cell_angle_gamma                90
_cell_volume                     2481.03(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      68.43

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    10.253
_shelx_estimated_absorpt_T_min   0.136
_shelx_estimated_absorpt_T_max   0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4069
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36450
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.514
_diffrn_reflns_theta_max         68.429
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4552
_reflns_number_gt                4099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+1.4098P] 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         4552
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.72184(2) 0.40733(2) 1.12520(3) 0.02325(9) Uani 1 1 d . . . . .
Cu1 Cu 0.25118(4) 0.37764(2) 0.32929(6) 0.02242(13) Uani 1 1 d . . . . .
F1 F 0.8506(2) 0.38551(13) 1.0376(4) 0.0602(8) Uani 1 1 d . . . . .
F2 F 0.7884(2) 0.47414(9) 1.1629(3) 0.0457(6) Uani 1 1 d . . . . .
F3 F 0.7936(2) 0.38650(11) 1.3285(3) 0.0483(6) Uani 1 1 d . . . . .
F4 F 0.5961(2) 0.42860(12) 1.2184(4) 0.0559(7) Uani 1 1 d . . . . .
F5 F 0.6549(2) 0.42786(12) 0.9215(3) 0.0561(7) Uani 1 1 d . . . . .
F6 F 0.6585(2) 0.33970(10) 1.0931(4) 0.0580(7) Uani 1 1 d . . . . .
O1 O 0.22835(19) 0.29876(9) 0.5382(4) 0.0383(7) Uani 1 1 d . . . . .
N1 N 0.3034(2) 0.32667(10) 0.4851(4) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.2258(2) 0.37887(11) 0.0820(4) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.1718(2) 0.45039(10) 0.3278(3) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.7528(2) 0.29772(11) 0.7437(4) 0.0249(6) Uani 1 1 d . . . . .
C1 C 0.4147(3) 0.31757(11) 0.5517(4) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.4999(3) 0.34853(12) 0.4962(4) 0.0216(7) Uani 1 1 d . . . . .
H2 H 0.480018 0.373150 0.414248 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6109(3) 0.34303(12) 0.5605(4) 0.0227(7) Uani 1 1 d . . . . .
H3 H 0.665725 0.364528 0.524172 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6434(3) 0.30456(12) 0.6829(4) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.5559(3) 0.27331(12) 0.7377(4) 0.0258(7) Uani 1 1 d . . . . .
H5 H 0.575039 0.248194 0.818452 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4454(3) 0.27966(12) 0.6738(4) 0.0260(7) Uani 1 1 d . . . . .
H6 H 0.389743 0.258886 0.710934 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8414(3) 0.33204(15) 0.6966(5) 0.0325(8) Uani 1 1 d . . . . .
H7A H 0.842863 0.328856 0.582582 0.049 Uiso 1 1 calc R U . . .
H7B H 0.913575 0.321588 0.753672 0.049 Uiso 1 1 calc R U . . .
H7C H 0.825989 0.368270 0.722376 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7886(3) 0.25703(15) 0.8643(5) 0.0340(9) Uani 1 1 d . . . . .
H8A H 0.752185 0.223971 0.831582 0.051 Uiso 1 1 calc R U . . .
H8B H 0.767831 0.267684 0.966345 0.051 Uiso 1 1 calc R U . . .
H8C H 0.869457 0.252668 0.874307 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1421(3) 0.42222(13) 0.0401(5) 0.0261(7) Uani 1 1 d . . . . .
H9A H 0.066101 0.408700 0.043026 0.031 Uiso 1 1 calc R U . . .
H9B H 0.146694 0.434556 -0.068618 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1647(3) 0.46828(12) 0.1570(4) 0.0240(7) Uani 1 1 d . . . . .
H10A H 0.235317 0.485412 0.141232 0.029 Uiso 1 1 calc R U . . .
H10B H 0.104246 0.494245 0.134741 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3403(3) 0.39172(16) 0.0347(5) 0.0352(9) Uani 1 1 d . . . . .
H11A H 0.390941 0.362324 0.067908 0.042 Uiso 1 1 calc R U . . .
H11B H 0.369824 0.422731 0.095398 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3450(4) 0.4024(2) -0.1419(6) 0.0504(12) Uani 1 1 d . . . . .
H12A H 0.308900 0.373753 -0.205294 0.076 Uiso 1 1 calc R U . . .
H12B H 0.422736 0.405083 -0.159805 0.076 Uiso 1 1 calc R U . . .
H12C H 0.306355 0.435087 -0.172653 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1812(3) 0.32788(14) 0.0084(5) 0.0359(9) Uani 1 1 d . . . . .
H13A H 0.243617 0.303084 0.008086 0.043 Uiso 1 1 calc R U . . .
H13B H 0.148893 0.334260 -0.102862 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0917(3) 0.30297(15) 0.0969(6) 0.0459(11) Uani 1 1 d . . . . .
H14A H 0.027512 0.326344 0.091608 0.069 Uiso 1 1 calc R U . . .
H14B H 0.122665 0.297178 0.207612 0.069 Uiso 1 1 calc R U . . .
H14C H 0.068188 0.269601 0.047431 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2291(3) 0.49224(13) 0.4352(5) 0.0286(8) Uani 1 1 d . . . . .
H15A H 0.213277 0.486094 0.544257 0.034 Uiso 1 1 calc R U . . .
H15B H 0.197444 0.526570 0.400611 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3564(3) 0.49389(15) 0.4362(5) 0.0344(9) Uani 1 1 d . . . . .
H16A H 0.372850 0.500245 0.328755 0.052 Uiso 1 1 calc R U . . .
H16B H 0.388833 0.460527 0.474480 0.052 Uiso 1 1 calc R U . . .
H16C H 0.388214 0.521959 0.506002 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0545(3) 0.44169(14) 0.3677(4) 0.0269(7) Uani 1 1 d . . . . .
H17A H 0.011375 0.421424 0.281504 0.032 Uiso 1 1 calc R U . . .
H17B H 0.017522 0.475890 0.373160 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0522(3) 0.41276(15) 0.5249(5) 0.0351(9) Uani 1 1 d . . . . .
H18A H -0.024792 0.409506 0.545734 0.053 Uiso 1 1 calc R U . . .
H18B H 0.095459 0.432350 0.610758 0.053 Uiso 1 1 calc R U . . .
H18C H 0.084560 0.377999 0.518220 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F5 1.852(2) . ?
Sb1 F4 1.860(2) . ?
Sb1 F6 1.865(2) . ?
Sb1 F2 1.866(2) . ?
Sb1 F3 1.870(2) . ?
Sb1 F1 1.871(2) . ?
Cu1 N1 1.872(3) . ?
Cu1 N2 2.050(3) . ?
Cu1 N3 2.058(3) . ?
O1 N1 1.265(4) . ?
N1 C1 1.383(4) . ?
N2 C9 1.485(4) . ?
N2 C13 1.489(4) . ?
N2 C11 1.506(4) . ?
N3 C15 1.486(4) . ?
N3 C10 1.490(4) . ?
N3 C17 1.496(4) . ?
N4 C4 1.341(4) . ?
N4 C7 1.458(4) . ?
N4 C8 1.459(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.408(5) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.423(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.430(4) . ?
C5 C6 1.359(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.515(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.507(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
F5 Sb1 F4 92.19(13) . . ?
F5 Sb1 F6 90.48(12) . . ?
F4 Sb1 F6 89.45(13) . . ?
F5 Sb1 F2 91.29(12) . . ?
F4 Sb1 F2 91.01(12) . . ?
F6 Sb1 F2 178.15(12) . . ?
F5 Sb1 F3 178.26(12) . . ?
F4 Sb1 F3 89.50(13) . . ?
F6 Sb1 F3 89.99(12) . . ?
F2 Sb1 F3 88.23(11) . . ?
F5 Sb1 F1 89.52(13) . . ?
F4 Sb1 F1 178.28(13) . . ?
F6 Sb1 F1 90.71(13) . . ?
F2 Sb1 F1 88.78(12) . . ?
F3 Sb1 F1 88.79(13) . . ?
N1 Cu1 N2 134.57(12) . . ?
N1 Cu1 N3 136.09(12) . . ?
N2 Cu1 N3 88.70(11) . . ?
O1 N1 C1 116.7(3) . . ?
O1 N1 Cu1 116.3(2) . . ?
C1 N1 Cu1 126.9(2) . . ?
C9 N2 C13 110.2(3) . . ?
C9 N2 C11 112.4(3) . . ?
C13 N2 C11 111.1(3) . . ?
C9 N2 Cu1 104.5(2) . . ?
C13 N2 Cu1 113.5(2) . . ?
C11 N2 Cu1 104.9(2) . . ?
C15 N3 C10 109.1(3) . . ?
C15 N3 C17 109.4(3) . . ?
C10 N3 C17 109.1(2) . . ?
C15 N3 Cu1 117.03(19) . . ?
C10 N3 Cu1 103.85(18) . . ?
C17 N3 Cu1 108.08(19) . . ?
C4 N4 C7 121.4(3) . . ?
C4 N4 C8 121.8(3) . . ?
C7 N4 C8 116.7(3) . . ?
N1 C1 C2 117.9(3) . . ?
N1 C1 C6 122.8(3) . . ?
C2 C1 C6 119.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
N4 C4 C3 120.9(3) . . ?
N4 C4 C5 121.3(3) . . ?
C3 C4 C5 117.9(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 110.8(3) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 C9 111.7(3) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C12 117.0(3) . . ?
N2 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
N2 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 112.8(3) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 113.4(3) . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 113.3(3) . . ?
N3 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N3 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 O1 -93.6(3) . . . . ?
N3 Cu1 N1 O1 74.2(3) . . . . ?
N2 Cu1 N1 C1 88.7(3) . . . . ?
N3 Cu1 N1 C1 -103.5(3) . . . . ?
O1 N1 C1 C2 -179.2(3) . . . . ?
Cu1 N1 C1 C2 -1.6(4) . . . . ?
O1 N1 C1 C6 -0.5(5) . . . . ?
Cu1 N1 C1 C6 177.2(2) . . . . ?
N1 C1 C2 C3 177.7(3) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C7 N4 C4 C3 4.9(5) . . . . ?
C8 N4 C4 C3 -177.4(3) . . . . ?
C7 N4 C4 C5 -175.5(3) . . . . ?
C8 N4 C4 C5 2.2(5) . . . . ?
C2 C3 C4 N4 178.0(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
N4 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
N1 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C13 N2 C9 C10 159.9(3) . . . . ?
C11 N2 C9 C10 -75.6(4) . . . . ?
Cu1 N2 C9 C10 37.6(3) . . . . ?
C15 N3 C10 C9 162.1(3) . . . . ?
C17 N3 C10 C9 -78.5(3) . . . . ?
Cu1 N3 C10 C9 36.6(3) . . . . ?
N2 C9 C10 N3 -52.6(4) . . . . ?
C9 N2 C11 C12 -59.4(4) . . . . ?
C13 N2 C11 C12 64.7(4) . . . . ?
Cu1 N2 C11 C12 -172.3(3) . . . . ?
C9 N2 C13 C14 -76.0(4) . . . . ?
C11 N2 C13 C14 158.7(3) . . . . ?
Cu1 N2 C13 C14 40.8(3) . . . . ?
C10 N3 C15 C16 -76.1(4) . . . . ?
C17 N3 C15 C16 164.6(3) . . . . ?
Cu1 N3 C15 C16 41.3(4) . . . . ?
C15 N3 C17 C18 -72.9(4) . . . . ?
C10 N3 C17 C18 167.9(3) . . . . ?
Cu1 N3 C17 C18 55.6(3) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.131


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_cu_Farshid5_0m
_database_code_depnum_ccdc_archive 'CCDC 1823010'


_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {238e1d31-6b96-41f2-8e28-c9ca3fd02977}


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H68 Cu2 N6, 2(F6 Sb), C4 H8 O'
_chemical_formula_sum            'C34 H76 Cu2 F12 N6 O Sb2'
_chemical_formula_weight         1183.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.7346(3)
_cell_length_b                   10.1121(2)
_cell_length_c                   17.0163(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.0220(10)
_cell_angle_gamma                90
_cell_volume                     2488.62(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9308
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      68.34

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    10.155
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34981
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         68.541
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8642
_reflns_number_gt                8062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.010(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8642
_refine_ls_number_parameters     549
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.27398(2) 0.61082(4) -0.01201(2) 0.02840(9) Uani 1 1 d . . . . .
Sb2 Sb 0.82897(2) 0.55253(4) 0.59979(2) 0.02510(8) Uani 1 1 d . . . . .
Cu1 Cu 0.40311(4) 0.37829(7) 0.27917(4) 0.01855(15) Uani 1 1 d . . . . .
Cu2 Cu 0.76030(4) 0.63238(7) 0.28654(4) 0.02160(16) Uani 1 1 d . . . . .
F1 F 0.3388(2) 0.6540(5) 0.0911(2) 0.0554(12) Uani 1 1 d . . . . .
F2 F 0.3351(4) 0.4519(5) -0.0001(3) 0.0895(16) Uani 1 1 d . . . . .
F3 F 0.2142(4) 0.7734(6) -0.0179(3) 0.0929(18) Uani 1 1 d . . . . .
F4 F 0.3668(3) 0.6867(6) -0.0555(3) 0.0873(17) Uani 1 1 d . . . . .
F5 F 0.2093(3) 0.5633(5) -0.1124(2) 0.0697(13) Uani 1 1 d . . . . .
F6 F 0.1829(3) 0.5392(6) 0.0369(2) 0.0808(16) Uani 1 1 d . . . . .
F7 F 0.9345(2) 0.6048(5) 0.5626(2) 0.0577(10) Uani 1 1 d . . . . .
F8 F 0.8533(3) 0.3761(4) 0.5847(3) 0.0680(12) Uani 1 1 d . . . . .
F9 F 0.8935(3) 0.5472(6) 0.7047(2) 0.0700(12) Uani 1 1 d . . . . .
F10 F 0.7631(2) 0.5620(4) 0.49381(16) 0.0396(8) Uani 1 1 d . . . . .
F11 F 0.7987(3) 0.7296(4) 0.6119(3) 0.0573(10) Uani 1 1 d . . . . .
F12 F 0.7203(2) 0.5057(4) 0.6346(2) 0.0536(11) Uani 1 1 d . . . . .
O1 O 0.9544(3) 0.6791(5) 0.1517(2) 0.0405(10) Uani 1 1 d . . . . .
N1 N 0.5204(2) 0.4093(4) 0.3458(2) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.6433(2) 0.5919(4) 0.2219(2) 0.0218(9) Uani 1 1 d . . . . .
N3 N 0.8904(2) 0.5524(5) 0.2931(2) 0.0220(8) Uani 1 1 d . . . . .
H3N H 0.900(3) 0.582(6) 0.248(3) 0.027(14) Uiso 1 1 d . . . . .
N4 N 0.8216(3) 0.7634(5) 0.3722(3) 0.0243(9) Uani 1 1 d . . . . .
H4N H 0.822(4) 0.728(6) 0.413(4) 0.033(18) Uiso 1 1 d . . . . .
N5 N 0.3316(3) 0.2188(4) 0.2229(2) 0.0207(9) Uani 1 1 d . . . . .
H5N H 0.313(4) 0.176(6) 0.261(3) 0.021(14) Uiso 1 1 d . . . . .
N6 N 0.2907(3) 0.4928(4) 0.2340(3) 0.0203(9) Uani 1 1 d . . . . .
H6N H 0.307(4) 0.516(6) 0.195(4) 0.032(17) Uiso 1 1 d . . . . .
C1 C 0.5875(3) 0.4755(5) 0.3255(3) 0.0225(11) Uani 1 1 d . . . . .
H1 H 0.641793 0.489556 0.362473 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5779(3) 0.5275(5) 0.2451(3) 0.0227(11) Uani 1 1 d . . . . .
H2 H 0.522711 0.513912 0.209083 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9513(3) 0.6221(6) 0.3592(3) 0.0288(11) Uani 1 1 d . . . . .
H5 H 1.014368 0.620659 0.350266 0.035 Uiso 1 1 calc R U . . .
H4 H 0.949999 0.577156 0.409310 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9200(3) 0.7636(6) 0.3643(3) 0.0309(13) Uani 1 1 d . . . . .
H6 H 0.957311 0.806887 0.410271 0.037 Uiso 1 1 calc R U . . .
H7 H 0.927156 0.811586 0.316506 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7800(4) 0.8972(6) 0.3801(3) 0.0309(12) Uani 1 1 d . . . . .
C6 C 0.6823(4) 0.8696(7) 0.3939(4) 0.0480(17) Uani 1 1 d . . . . .
H9 H 0.647581 0.825048 0.347991 0.072 Uiso 1 1 calc R U . . .
H11 H 0.652562 0.951603 0.401859 0.072 Uiso 1 1 calc R U . . .
H10 H 0.685492 0.814772 0.440360 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7741(5) 0.9732(6) 0.3020(4) 0.0432(15) Uani 1 1 d . . . . .
H14 H 0.835284 0.989107 0.292461 0.065 Uiso 1 1 calc R U . . .
H13 H 0.743423 1.056137 0.305625 0.065 Uiso 1 1 calc R U . . .
H12 H 0.739800 0.922269 0.258663 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8339(5) 0.9752(6) 0.4507(4) 0.0457(16) Uani 1 1 d . . . . .
H15 H 0.839122 0.923567 0.498704 0.069 Uiso 1 1 calc R U . . .
H16 H 0.802028 1.056204 0.456776 0.069 Uiso 1 1 calc R U . . .
H17 H 0.894575 0.994778 0.440987 0.069 Uiso 1 1 calc R U . . .
C9 C 0.9005(3) 0.4050(5) 0.2924(3) 0.0263(11) Uani 1 1 d . . . . .
C10 C 1.0008(4) 0.3662(7) 0.2919(4) 0.0481(16) Uani 1 1 d . . . . .
H20 H 1.022225 0.412837 0.249837 0.072 Uiso 1 1 calc R U . . .
H22 H 1.004303 0.272708 0.283218 0.072 Uiso 1 1 calc R U . . .
H21 H 1.038863 0.388761 0.342497 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8697(5) 0.3470(7) 0.3653(4) 0.0474(16) Uani 1 1 d . . . . .
H23 H 0.909557 0.378171 0.413013 0.071 Uiso 1 1 calc R U . . .
H25 H 0.872715 0.252210 0.363280 0.071 Uiso 1 1 calc R U . . .
H24 H 0.807276 0.373772 0.365693 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8393(5) 0.3545(7) 0.2167(4) 0.0507(17) Uani 1 1 d . . . . .
H26 H 0.776283 0.378694 0.216739 0.076 Uiso 1 1 calc R U . . .
H27 H 0.844130 0.259940 0.214480 0.076 Uiso 1 1 calc R U . . .
H28 H 0.858567 0.392769 0.170976 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6248(3) 0.6397(6) 0.1364(3) 0.0261(12) Uani 1 1 d . . . . .
C14 C 0.5801(4) 0.5318(7) 0.0795(3) 0.0411(15) Uani 1 1 d . . . . .
H29 H 0.617466 0.453410 0.087703 0.062 Uiso 1 1 calc R U . . .
H31 H 0.575066 0.561351 0.025238 0.062 Uiso 1 1 calc R U . . .
H30 H 0.519633 0.512672 0.089756 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5631(4) 0.7618(6) 0.1317(4) 0.0356(14) Uani 1 1 d . . . . .
H33 H 0.505346 0.738100 0.146085 0.053 Uiso 1 1 calc R U . . .
H34 H 0.552029 0.796126 0.078155 0.053 Uiso 1 1 calc R U . . .
H32 H 0.593218 0.828004 0.168058 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7176(3) 0.6775(7) 0.1156(3) 0.0379(15) Uani 1 1 d . . . . .
H35 H 0.748630 0.739268 0.154529 0.057 Uiso 1 1 calc R U . . .
H36 H 0.707595 0.717264 0.063474 0.057 Uiso 1 1 calc R U . . .
H37 H 0.754992 0.599692 0.115852 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5337(3) 0.3580(5) 0.4301(3) 0.0201(10) Uani 1 1 d . . . . .
C18 C 0.6200(3) 0.2731(6) 0.4495(3) 0.0280(11) Uani 1 1 d . . . . .
H38 H 0.618995 0.208037 0.408226 0.042 Uiso 1 1 calc R U . . .
H40 H 0.621953 0.229659 0.499908 0.042 Uiso 1 1 calc R U . . .
H39 H 0.673786 0.327964 0.452508 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5392(4) 0.4756(6) 0.4865(3) 0.0297(12) Uani 1 1 d . . . . .
H41 H 0.592843 0.527547 0.482989 0.044 Uiso 1 1 calc R U . . .
H42 H 0.543539 0.444598 0.540413 0.044 Uiso 1 1 calc R U . . .
H43 H 0.484738 0.529021 0.471747 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4481(3) 0.2770(5) 0.4371(3) 0.0248(11) Uani 1 1 d . . . . .
H46 H 0.393620 0.329164 0.419233 0.037 Uiso 1 1 calc R U . . .
H45 H 0.451062 0.251804 0.491913 0.037 Uiso 1 1 calc R U . . .
H44 H 0.445820 0.199104 0.404518 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2506(3) 0.2790(5) 0.1696(3) 0.0245(11) Uani 1 1 d . . . . .
H49 H 0.201985 0.213560 0.156101 0.029 Uiso 1 1 calc R U . . .
H48 H 0.268287 0.308157 0.120292 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2152(3) 0.3959(5) 0.2109(3) 0.0220(11) Uani 1 1 d . . . . .
H50 H 0.163881 0.437065 0.175061 0.026 Uiso 1 1 calc R U . . .
H51 H 0.193379 0.365910 0.258160 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2691(3) 0.6121(6) 0.2801(3) 0.0225(10) Uani 1 1 d . . . . .
C24 C 0.1859(4) 0.6871(6) 0.2332(3) 0.0336(13) Uani 1 1 d . . . . .
H53 H 0.197335 0.709519 0.181155 0.050 Uiso 1 1 calc R U . . .
H54 H 0.176295 0.766568 0.261448 0.050 Uiso 1 1 calc R U . . .
H55 H 0.131738 0.632456 0.227583 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2497(3) 0.5694(6) 0.3613(3) 0.0286(12) Uani 1 1 d . . . . .
H57 H 0.199313 0.507545 0.353559 0.043 Uiso 1 1 calc R U . . .
H56 H 0.233650 0.645456 0.389562 0.043 Uiso 1 1 calc R U . . .
H58 H 0.303828 0.528337 0.391928 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3542(4) 0.6998(6) 0.2922(3) 0.0303(12) Uani 1 1 d . . . . .
H59 H 0.406070 0.652477 0.321963 0.045 Uiso 1 1 calc R U . . .
H61 H 0.343245 0.777751 0.321264 0.045 Uiso 1 1 calc R U . . .
H60 H 0.367161 0.724819 0.241052 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3858(3) 0.1213(6) 0.1837(3) 0.0264(11) Uani 1 1 d . . . . .
C28 C 0.4414(4) 0.1964(6) 0.1312(3) 0.0374(14) Uani 1 1 d . . . . .
H63 H 0.399955 0.237738 0.087726 0.056 Uiso 1 1 calc R U . . .
H65 H 0.481014 0.135942 0.110177 0.056 Uiso 1 1 calc R U . . .
H64 H 0.478335 0.262900 0.162556 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3221(4) 0.0194(6) 0.1344(4) 0.0411(15) Uani 1 1 d . . . . .
H68 H 0.282442 -0.018949 0.166854 0.062 Uiso 1 1 calc R U . . .
H66 H 0.358820 -0.048747 0.116571 0.062 Uiso 1 1 calc R U . . .
H67 H 0.285255 0.062048 0.088802 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4518(4) 0.0521(7) 0.2509(3) 0.0365(12) Uani 1 1 d . . . . .
H71 H 0.491637 0.116356 0.281571 0.055 Uiso 1 1 calc R U . . .
H69 H 0.488469 -0.010886 0.228485 0.055 Uiso 1 1 calc R U . . .
H70 H 0.416980 0.007172 0.285064 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9609(4) 0.6221(9) 0.0757(3) 0.0563(19) Uani 1 1 d . . . . .
H73 H 0.911036 0.559786 0.058552 0.068 Uiso 1 1 calc R U . . .
H75 H 1.019451 0.576516 0.078818 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9539(6) 0.7379(11) 0.0185(4) 0.073(3) Uani 1 1 d . . . . .
H76 H 0.987428 0.720775 -0.024268 0.088 Uiso 1 1 calc R U . . .
H80 H 0.889898 0.757582 -0.004664 0.088 Uiso 1 1 calc R U . . .
C33 C 0.9975(5) 0.8487(9) 0.0714(5) 0.065(2) Uani 1 1 d . . . . .
H74 H 0.975674 0.934245 0.049752 0.078 Uiso 1 1 calc R U . . .
H77 H 1.064395 0.846018 0.078814 0.078 Uiso 1 1 calc R U . . .
C34 C 0.9650(4) 0.8199(7) 0.1484(4) 0.0471(16) Uani 1 1 d . . . . .
H79 H 1.010086 0.850625 0.193939 0.056 Uiso 1 1 calc R U . . .
H78 H 0.906569 0.863791 0.148949 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F2 1.835(5) . ?
Sb1 F4 1.842(4) . ?
Sb1 F5 1.854(4) . ?
Sb1 F6 1.857(4) . ?
Sb1 F3 1.859(5) . ?
Sb1 F1 1.882(3) . ?
Sb2 F8 1.847(4) . ?
Sb2 F9 1.856(4) . ?
Sb2 F7 1.864(3) . ?
Sb2 F11 1.866(4) . ?
Sb2 F12 1.872(3) . ?
Sb2 F10 1.880(3) . ?
Cu1 N1 1.903(4) . ?
Cu1 N6 2.047(4) . ?
Cu1 N5 2.059(4) . ?
Cu2 N2 1.904(4) . ?
Cu2 N4 2.047(5) . ?
Cu2 N3 2.064(4) . ?
O1 C34 1.435(8) . ?
O1 C31 1.436(7) . ?
N1 C1 1.294(6) . ?
N1 C17 1.502(6) . ?
N2 C2 1.285(6) . ?
N2 C13 1.509(6) . ?
N3 C3 1.476(6) . ?
N3 C9 1.498(7) . ?
N3 H3N 0.87(5) . ?
N4 C4 1.482(6) . ?
N4 C5 1.502(7) . ?
N4 H4N 0.78(6) . ?
N5 C21 1.485(6) . ?
N5 C27 1.503(6) . ?
N5 H5N 0.87(6) . ?
N6 C22 1.479(6) . ?
N6 C23 1.506(6) . ?
N6 H6N 0.79(6) . ?
C1 C2 1.447(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.511(8) . ?
C3 H5 0.9700 . ?
C3 H4 0.9700 . ?
C4 H6 0.9700 . ?
C4 H7 0.9700 . ?
C5 C7 1.524(8) . ?
C5 C6 1.526(7) . ?
C5 C8 1.527(9) . ?
C6 H9 0.9600 . ?
C6 H11 0.9600 . ?
C6 H10 0.9600 . ?
C7 H14 0.9600 . ?
C7 H13 0.9600 . ?
C7 H12 0.9600 . ?
C8 H15 0.9600 . ?
C8 H16 0.9600 . ?
C8 H17 0.9600 . ?
C9 C12 1.513(8) . ?
C9 C11 1.518(8) . ?
C9 C10 1.530(7) . ?
C10 H20 0.9600 . ?
C10 H22 0.9600 . ?
C10 H21 0.9600 . ?
C11 H23 0.9600 . ?
C11 H25 0.9600 . ?
C11 H24 0.9600 . ?
C12 H26 0.9600 . ?
C12 H27 0.9600 . ?
C12 H28 0.9600 . ?
C13 C14 1.522(8) . ?
C13 C16 1.524(6) . ?
C13 C15 1.526(8) . ?
C14 H29 0.9600 . ?
C14 H31 0.9600 . ?
C14 H30 0.9600 . ?
C15 H33 0.9600 . ?
C15 H34 0.9600 . ?
C15 H32 0.9600 . ?
C16 H35 0.9600 . ?
C16 H36 0.9600 . ?
C16 H37 0.9600 . ?
C17 C18 1.518(6) . ?
C17 C19 1.521(7) . ?
C17 C20 1.528(7) . ?
C18 H38 0.9600 . ?
C18 H40 0.9600 . ?
C18 H39 0.9600 . ?
C19 H41 0.9600 . ?
C19 H42 0.9600 . ?
C19 H43 0.9600 . ?
C20 H46 0.9600 . ?
C20 H45 0.9600 . ?
C20 H44 0.9600 . ?
C21 C22 1.518(7) . ?
C21 H49 0.9700 . ?
C21 H48 0.9700 . ?
C22 H50 0.9700 . ?
C22 H51 0.9700 . ?
C23 C26 1.519(7) . ?
C23 C25 1.525(6) . ?
C23 C24 1.531(7) . ?
C24 H53 0.9600 . ?
C24 H54 0.9600 . ?
C24 H55 0.9600 . ?
C25 H57 0.9600 . ?
C25 H56 0.9600 . ?
C25 H58 0.9600 . ?
C26 H59 0.9600 . ?
C26 H61 0.9600 . ?
C26 H60 0.9600 . ?
C27 C30 1.523(8) . ?
C27 C28 1.526(7) . ?
C27 C29 1.531(8) . ?
C28 H63 0.9600 . ?
C28 H65 0.9600 . ?
C28 H64 0.9600 . ?
C29 H68 0.9600 . ?
C29 H66 0.9600 . ?
C29 H67 0.9600 . ?
C30 H71 0.9600 . ?
C30 H69 0.9600 . ?
C30 H70 0.9600 . ?
C31 C32 1.514(12) . ?
C31 H73 0.9700 . ?
C31 H75 0.9700 . ?
C32 C33 1.503(13) . ?
C32 H76 0.9700 . ?
C32 H80 0.9700 . ?
C33 C34 1.508(9) . ?
C33 H74 0.9700 . ?
C33 H77 0.9700 . ?
C34 H79 0.9700 . ?
C34 H78 0.9700 . ?

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
F2 Sb1 F4 91.3(3) . . ?
F2 Sb1 F5 91.7(2) . . ?
F4 Sb1 F5 91.6(2) . . ?
F2 Sb1 F6 89.4(3) . . ?
F4 Sb1 F6 176.9(2) . . ?
F5 Sb1 F6 91.37(19) . . ?
F2 Sb1 F3 176.8(2) . . ?
F4 Sb1 F3 89.5(3) . . ?
F5 Sb1 F3 91.4(2) . . ?
F6 Sb1 F3 89.6(3) . . ?
F2 Sb1 F1 87.1(2) . . ?
F4 Sb1 F1 89.70(19) . . ?
F5 Sb1 F1 178.3(2) . . ?
F6 Sb1 F1 87.36(17) . . ?
F3 Sb1 F1 89.8(2) . . ?
F8 Sb2 F9 91.6(2) . . ?
F8 Sb2 F7 91.7(2) . . ?
F9 Sb2 F7 91.54(18) . . ?
F8 Sb2 F11 177.2(2) . . ?
F9 Sb2 F11 90.6(2) . . ?
F7 Sb2 F11 89.9(2) . . ?
F8 Sb2 F12 90.0(2) . . ?
F9 Sb2 F12 90.02(17) . . ?
F7 Sb2 F12 177.6(2) . . ?
F11 Sb2 F12 88.35(19) . . ?
F8 Sb2 F10 89.7(2) . . ?
F9 Sb2 F10 178.7(2) . . ?
F7 Sb2 F10 88.36(15) . . ?
F11 Sb2 F10 88.09(18) . . ?
F12 Sb2 F10 90.03(14) . . ?
N1 Cu1 N6 135.09(17) . . ?
N1 Cu1 N5 137.00(17) . . ?
N6 Cu1 N5 87.90(17) . . ?
N2 Cu2 N4 141.04(17) . . ?
N2 Cu2 N3 132.56(17) . . ?
N4 Cu2 N3 86.36(17) . . ?
C34 O1 C31 109.7(5) . . ?
C1 N1 C17 117.8(4) . . ?
C1 N1 Cu1 125.4(3) . . ?
C17 N1 Cu1 116.7(3) . . ?
C2 N2 C13 116.8(4) . . ?
C2 N2 Cu2 125.5(3) . . ?
C13 N2 Cu2 117.6(3) . . ?
C3 N3 C9 115.7(4) . . ?
C3 N3 Cu2 106.1(3) . . ?
C9 N3 Cu2 118.8(3) . . ?
C3 N3 H3N 110(4) . . ?
C9 N3 H3N 107(4) . . ?
Cu2 N3 H3N 97(3) . . ?
C4 N4 C5 115.5(4) . . ?
C4 N4 Cu2 104.0(3) . . ?
C5 N4 Cu2 121.0(4) . . ?
C4 N4 H4N 104(4) . . ?
C5 N4 H4N 105(5) . . ?
Cu2 N4 H4N 105(5) . . ?
C21 N5 C27 115.4(4) . . ?
C21 N5 Cu1 104.1(3) . . ?
C27 N5 Cu1 116.9(3) . . ?
C21 N5 H5N 109(3) . . ?
C27 N5 H5N 106(4) . . ?
Cu1 N5 H5N 105(4) . . ?
C22 N6 C23 116.5(4) . . ?
C22 N6 Cu1 103.8(3) . . ?
C23 N6 Cu1 119.6(3) . . ?
C22 N6 H6N 108(4) . . ?
C23 N6 H6N 109(5) . . ?
Cu1 N6 H6N 97(4) . . ?
N1 C1 C2 120.0(4) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N2 C2 C1 122.0(4) . . ?
N2 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N3 C3 C4 110.4(4) . . ?
N3 C3 H5 109.6 . . ?
C4 C3 H5 109.6 . . ?
N3 C3 H4 109.6 . . ?
C4 C3 H4 109.6 . . ?
H5 C3 H4 108.1 . . ?
N4 C4 C3 108.6(4) . . ?
N4 C4 H6 110.0 . . ?
C3 C4 H6 110.0 . . ?
N4 C4 H7 110.0 . . ?
C3 C4 H7 110.0 . . ?
H6 C4 H7 108.4 . . ?
N4 C5 C7 109.4(4) . . ?
N4 C5 C6 105.2(4) . . ?
C7 C5 C6 109.1(5) . . ?
N4 C5 C8 112.1(5) . . ?
C7 C5 C8 111.1(5) . . ?
C6 C5 C8 109.8(5) . . ?
C5 C6 H9 109.5 . . ?
C5 C6 H11 109.5 . . ?
H9 C6 H11 109.5 . . ?
C5 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
H11 C6 H10 109.5 . . ?
C5 C7 H14 109.5 . . ?
C5 C7 H13 109.5 . . ?
H14 C7 H13 109.5 . . ?
C5 C7 H12 109.5 . . ?
H14 C7 H12 109.5 . . ?
H13 C7 H12 109.5 . . ?
C5 C8 H15 109.5 . . ?
C5 C8 H16 109.5 . . ?
H15 C8 H16 109.5 . . ?
C5 C8 H17 109.5 . . ?
H15 C8 H17 109.5 . . ?
H16 C8 H17 109.5 . . ?
N3 C9 C12 107.4(4) . . ?
N3 C9 C11 109.4(4) . . ?
C12 C9 C11 110.0(5) . . ?
N3 C9 C10 110.7(4) . . ?
C12 C9 C10 109.2(5) . . ?
C11 C9 C10 110.2(5) . . ?
C9 C10 H20 109.5 . . ?
C9 C10 H22 109.5 . . ?
H20 C10 H22 109.5 . . ?
C9 C10 H21 109.5 . . ?
H20 C10 H21 109.5 . . ?
H22 C10 H21 109.5 . . ?
C9 C11 H23 109.5 . . ?
C9 C11 H25 109.5 . . ?
H23 C11 H25 109.5 . . ?
C9 C11 H24 109.5 . . ?
H23 C11 H24 109.5 . . ?
H25 C11 H24 109.5 . . ?
C9 C12 H26 109.5 . . ?
C9 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
C9 C12 H28 109.5 . . ?
H26 C12 H28 109.5 . . ?
H27 C12 H28 109.5 . . ?
N2 C13 C14 111.1(4) . . ?
N2 C13 C16 107.5(4) . . ?
C14 C13 C16 109.3(5) . . ?
N2 C13 C15 107.8(4) . . ?
C14 C13 C15 111.4(5) . . ?
C16 C13 C15 109.7(5) . . ?
C13 C14 H29 109.5 . . ?
C13 C14 H31 109.5 . . ?
H29 C14 H31 109.5 . . ?
C13 C14 H30 109.5 . . ?
H29 C14 H30 109.5 . . ?
H31 C14 H30 109.5 . . ?
C13 C15 H33 109.5 . . ?
C13 C15 H34 109.5 . . ?
H33 C15 H34 109.5 . . ?
C13 C15 H32 109.5 . . ?
H33 C15 H32 109.5 . . ?
H34 C15 H32 109.5 . . ?
C13 C16 H35 109.5 . . ?
C13 C16 H36 109.5 . . ?
H35 C16 H36 109.5 . . ?
C13 C16 H37 109.5 . . ?
H35 C16 H37 109.5 . . ?
H36 C16 H37 109.5 . . ?
N1 C17 C18 110.7(4) . . ?
N1 C17 C19 108.3(4) . . ?
C18 C17 C19 111.3(4) . . ?
N1 C17 C20 107.5(4) . . ?
C18 C17 C20 110.5(4) . . ?
C19 C17 C20 108.4(4) . . ?
C17 C18 H38 109.5 . . ?
C17 C18 H40 109.5 . . ?
H38 C18 H40 109.5 . . ?
C17 C18 H39 109.5 . . ?
H38 C18 H39 109.5 . . ?
H40 C18 H39 109.5 . . ?
C17 C19 H41 109.5 . . ?
C17 C19 H42 109.5 . . ?
H41 C19 H42 109.5 . . ?
C17 C19 H43 109.5 . . ?
H41 C19 H43 109.5 . . ?
H42 C19 H43 109.5 . . ?
C17 C20 H46 109.5 . . ?
C17 C20 H45 109.5 . . ?
H46 C20 H45 109.5 . . ?
C17 C20 H44 109.5 . . ?
H46 C20 H44 109.5 . . ?
H45 C20 H44 109.5 . . ?
N5 C21 C22 110.0(4) . . ?
N5 C21 H49 109.7 . . ?
C22 C21 H49 109.7 . . ?
N5 C21 H48 109.7 . . ?
C22 C21 H48 109.7 . . ?
H49 C21 H48 108.2 . . ?
N6 C22 C21 109.4(4) . . ?
N6 C22 H50 109.8 . . ?
C21 C22 H50 109.8 . . ?
N6 C22 H51 109.8 . . ?
C21 C22 H51 109.8 . . ?
H50 C22 H51 108.3 . . ?
N6 C23 C26 106.7(4) . . ?
N6 C23 C25 109.9(4) . . ?
C26 C23 C25 109.6(4) . . ?
N6 C23 C24 110.7(4) . . ?
C26 C23 C24 109.8(5) . . ?
C25 C23 C24 110.0(4) . . ?
C23 C24 H53 109.5 . . ?
C23 C24 H54 109.5 . . ?
H53 C24 H54 109.5 . . ?
C23 C24 H55 109.5 . . ?
H53 C24 H55 109.5 . . ?
H54 C24 H55 109.5 . . ?
C23 C25 H57 109.5 . . ?
C23 C25 H56 109.5 . . ?
H57 C25 H56 109.5 . . ?
C23 C25 H58 109.5 . . ?
H57 C25 H58 109.5 . . ?
H56 C25 H58 109.5 . . ?
C23 C26 H59 109.5 . . ?
C23 C26 H61 109.5 . . ?
H59 C26 H61 109.5 . . ?
C23 C26 H60 109.5 . . ?
H59 C26 H60 109.5 . . ?
H61 C26 H60 109.5 . . ?
N5 C27 C30 106.5(4) . . ?
N5 C27 C28 108.9(4) . . ?
C30 C27 C28 109.3(4) . . ?
N5 C27 C29 111.3(4) . . ?
C30 C27 C29 109.8(5) . . ?
C28 C27 C29 110.8(4) . . ?
C27 C28 H63 109.5 . . ?
C27 C28 H65 109.5 . . ?
H63 C28 H65 109.5 . . ?
C27 C28 H64 109.5 . . ?
H63 C28 H64 109.5 . . ?
H65 C28 H64 109.5 . . ?
C27 C29 H68 109.5 . . ?
C27 C29 H66 109.5 . . ?
H68 C29 H66 109.5 . . ?
C27 C29 H67 109.5 . . ?
H68 C29 H67 109.5 . . ?
H66 C29 H67 109.5 . . ?
C27 C30 H71 109.5 . . ?
C27 C30 H69 109.5 . . ?
H71 C30 H69 109.5 . . ?
C27 C30 H70 109.5 . . ?
H71 C30 H70 109.5 . . ?
H69 C30 H70 109.5 . . ?
O1 C31 C32 105.1(7) . . ?
O1 C31 H73 110.7 . . ?
C32 C31 H73 110.7 . . ?
O1 C31 H75 110.7 . . ?
C32 C31 H75 110.7 . . ?
H73 C31 H75 108.8 . . ?
C33 C32 C31 102.9(6) . . ?
C33 C32 H76 111.2 . . ?
C31 C32 H76 111.2 . . ?
C33 C32 H80 111.2 . . ?
C31 C32 H80 111.2 . . ?
H76 C32 H80 109.1 . . ?
C32 C33 C34 101.9(6) . . ?
C32 C33 H74 111.4 . . ?
C34 C33 H74 111.4 . . ?
C32 C33 H77 111.4 . . ?
C34 C33 H77 111.4 . . ?
H74 C33 H77 109.3 . . ?
O1 C34 C33 106.3(6) . . ?
O1 C34 H79 110.5 . . ?
C33 C34 H79 110.5 . . ?
O1 C34 H78 110.5 . . ?
C33 C34 H78 110.5 . . ?
H79 C34 H78 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N1 C1 C2 -179.7(4) . . . . ?
Cu1 N1 C1 C2 -2.9(7) . . . . ?
C13 N2 C2 C1 179.4(4) . . . . ?
Cu2 N2 C2 C1 -1.0(7) . . . . ?
N1 C1 C2 N2 -178.8(5) . . . . ?
C9 N3 C3 C4 -167.2(4) . . . . ?
Cu2 N3 C3 C4 -33.0(5) . . . . ?
C5 N4 C4 C3 178.5(4) . . . . ?
Cu2 N4 C4 C3 -46.4(5) . . . . ?
N3 C3 C4 N4 55.3(6) . . . . ?
C4 N4 C5 C7 67.3(6) . . . . ?
Cu2 N4 C5 C7 -59.6(5) . . . . ?
C4 N4 C5 C6 -175.6(5) . . . . ?
Cu2 N4 C5 C6 57.5(5) . . . . ?
C4 N4 C5 C8 -56.4(6) . . . . ?
Cu2 N4 C5 C8 176.7(4) . . . . ?
C3 N3 C9 C12 -174.9(4) . . . . ?
Cu2 N3 C9 C12 57.1(5) . . . . ?
C3 N3 C9 C11 65.8(5) . . . . ?
Cu2 N3 C9 C11 -62.2(5) . . . . ?
C3 N3 C9 C10 -55.8(6) . . . . ?
Cu2 N3 C9 C10 176.1(4) . . . . ?
C2 N2 C13 C14 -45.0(6) . . . . ?
Cu2 N2 C13 C14 135.4(4) . . . . ?
C2 N2 C13 C16 -164.5(5) . . . . ?
Cu2 N2 C13 C16 15.9(6) . . . . ?
C2 N2 C13 C15 77.4(5) . . . . ?
Cu2 N2 C13 C15 -102.3(4) . . . . ?
C1 N1 C17 C18 -55.8(6) . . . . ?
Cu1 N1 C17 C18 127.2(4) . . . . ?
C1 N1 C17 C19 66.6(5) . . . . ?
Cu1 N1 C17 C19 -110.4(4) . . . . ?
C1 N1 C17 C20 -176.5(4) . . . . ?
Cu1 N1 C17 C20 6.5(5) . . . . ?
C27 N5 C21 C22 -167.5(4) . . . . ?
Cu1 N5 C21 C22 -38.0(4) . . . . ?
C23 N6 C22 C21 -176.6(4) . . . . ?
Cu1 N6 C22 C21 -42.9(4) . . . . ?
N5 C21 C22 N6 57.2(5) . . . . ?
C22 N6 C23 C26 -176.6(4) . . . . ?
Cu1 N6 C23 C26 57.3(5) . . . . ?
C22 N6 C23 C25 64.6(5) . . . . ?
Cu1 N6 C23 C25 -61.5(4) . . . . ?
C22 N6 C23 C24 -57.2(6) . . . . ?
Cu1 N6 C23 C24 176.8(3) . . . . ?
C21 N5 C27 C30 -168.7(4) . . . . ?
Cu1 N5 C27 C30 68.4(5) . . . . ?
C21 N5 C27 C28 73.5(5) . . . . ?
Cu1 N5 C27 C28 -49.4(5) . . . . ?
C21 N5 C27 C29 -49.0(6) . . . . ?
Cu1 N5 C27 C29 -171.9(4) . . . . ?
C34 O1 C31 C32 -13.0(7) . . . . ?
O1 C31 C32 C33 31.6(7) . . . . ?
C31 C32 C33 C34 -37.1(7) . . . . ?
C31 O1 C34 C33 -10.9(7) . . . . ?
C32 C33 C34 O1 30.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O1 0.87(5) 2.18(6) 3.031(6) 165(5) .
N4 H4N F10 0.78(6) 2.43(6) 3.139(6) 151(6) .
N5 H5N F12 0.87(6) 2.58(6) 3.437(6) 167(5) 2_646
N6 H6N F1 0.79(6) 2.36(6) 3.119(6) 161(6) .

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.069


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_otten1_cu_3
_database_code_depnum_ccdc_archive 'CCDC 1823009'


_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {da136529-e8bb-45b5-9126-cac745b46e14}

_audit_creation_date             2009-06-30T11:11:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H53 Cu2 F3 N5 O4 S, C F3 O3 S'
_chemical_formula_sum            'C28 H53 Cu2 F6 N5 O7 S2'
_chemical_formula_weight         876.95
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4829(4)
_cell_length_b                   14.6800(3)
_cell_length_c                   18.7395(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.688(3)
_cell_angle_gamma                90
_cell_volume                     3795.83(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10833
_cell_measurement_theta_min      3.3953
_cell_measurement_theta_max      66.4892
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.0918
_exptl_crystal_size_min          0.0722
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis PRO(Oxford Diffraction)'
_exptl_absorpt_correction_T_min  0.88021
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 10.2302
_diffrn_orient_matrix_ub_11      -0.0666749635
_diffrn_orient_matrix_ub_12      -0.014387466
_diffrn_orient_matrix_ub_13      -0.0807112952
_diffrn_orient_matrix_ub_21      -0.0113864537
_diffrn_orient_matrix_ub_22      -0.1012313524
_diffrn_orient_matrix_ub_23      0.0173257335
_diffrn_orient_matrix_ub_31      -0.0888731913
_diffrn_orient_matrix_ub_32      0.0236587186
_diffrn_orient_matrix_ub_33      0.0252676025
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        <2%
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_number            33632
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.9
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_full        66.63
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             6625
_reflns_number_gt                5038
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0913P)²+16.0482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6625
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.195
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.593
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75582(6) 0.13820(5) 0.52606(5) 0.0283(2) Uani 1 1 d . A .
Cu2 Cu 0.76794(7) 0.38182(6) 0.54071(6) 0.0384(3) Uani 1 1 d . . .
S1 S 0.57813(11) 0.24171(10) 0.58461(8) 0.0300(3) Uani 1 1 d . . .
S2 S 1.14894(11) 0.26855(10) 0.75873(9) 0.0344(4) Uani 1 1 d . . .
F1 F 0.6441(3) 0.2523(3) 0.7314(2) 0.0555(11) Uani 1 1 d . . .
F2 F 0.5350(3) 0.1515(3) 0.6912(2) 0.0557(11) Uani 1 1 d . . .
F3 F 0.4949(4) 0.2923(4) 0.6840(3) 0.0766(15) Uani 1 1 d . . .
F4 F 1.3337(3) 0.2293(3) 0.7944(3) 0.0578(11) Uani 1 1 d . . .
F5 F 1.2793(3) 0.3003(3) 0.6904(2) 0.0559(11) Uani 1 1 d . . .
F6 F 1.3027(3) 0.3734(3) 0.7942(3) 0.0600(12) Uani 1 1 d . . .
O1 O 0.7231(3) 0.2331(3) 0.4555(3) 0.0426(11) Uani 1 1 d . . .
O2 O 0.6470(3) 0.1695(3) 0.5877(2) 0.0357(10) Uani 1 1 d . . .
O3 O 0.4832(4) 0.2256(4) 0.5357(3) 0.0534(13) Uani 1 1 d . . .
O4 O 0.6182(4) 0.3315(3) 0.5829(2) 0.0447(11) Uani 1 1 d . . .
O5 O 1.1274(3) 0.1856(3) 0.7165(3) 0.0416(11) Uani 1 1 d . . .
O6 O 1.1595(4) 0.2585(3) 0.8370(3) 0.0521(13) Uani 1 1 d . . .
O7 O 1.0966(3) 0.3479(3) 0.7231(3) 0.0496(12) Uani 1 1 d . . .
N1 N 0.7975(5) 0.2667(3) 0.5088(4) 0.0456(15) Uani 1 1 d . . .
N2 N 0.8404(4) 0.0542(3) 0.6042(3) 0.0320(11) Uani 1 1 d . . .
N3 N 0.6834(4) 0.0301(3) 0.4694(3) 0.0336(11) Uani 1 1 d . . .
N4 N 0.8007(4) 0.4911(3) 0.6119(3) 0.0401(13) Uani 1 1 d . . .
N5 N 0.6755(4) 0.4672(3) 0.4573(3) 0.0316(11) Uani 1 1 d . . .
C1 C 0.8609(5) 0.1582(5) 0.7140(4) 0.0459(16) Uani 1 1 d . . .
H1A H 0.9319 0.1588 0.7319 0.069 Uiso 1 1 calc R A .
H1B H 0.8356 0.1691 0.7561 0.069 Uiso 1 1 calc R . .
H1C H 0.8379 0.2062 0.6764 0.069 Uiso 1 1 calc R . .
C2 C 0.8261(5) 0.0666(4) 0.6792(3) 0.0362(14) Uani 1 1 d . A .
H2A H 0.8613 0.0179 0.7132 0.043 Uiso 1 1 calc R . .
H2B H 0.7563 0.06 0.674 0.043 Uiso 1 1 calc R . .
C3A C 0.9462(5) 0.0641(5) 0.6109(5) 0.056(2) Uani 0.511(16) 1 d P A 1
H3A1 H 0.9505 0.0693 0.5594 0.068 Uiso 0.511(16) 1 calc PR A 1
H3A2 H 0.9677 0.1233 0.6357 0.068 Uiso 0.511(16) 1 calc PR A 1
C4A C 1.0125(10) 0.0018(8) 0.6465(7) 0.042(4) Uani 0.511(16) 1 d P A 1
H4A1 H 1.0105 -0.0056 0.698 0.063 Uiso 0.511(16) 1 calc PR A 1
H4A2 H 1.0772 0.0222 0.6473 0.063 Uiso 0.511(16) 1 calc PR A 1
H4A3 H 0.9979 -0.0567 0.6202 0.063 Uiso 0.511(16) 1 calc PR A 1
C3B C 0.9462(5) 0.0641(5) 0.6109(5) 0.056(2) Uani 0.489(16) 1 d P A 2
H3B1 H 0.9621 0.1292 0.6222 0.068 Uiso 0.489(16) 1 calc PR A 2
H3B2 H 0.9819 0.0298 0.6564 0.068 Uiso 0.489(16) 1 calc PR A 2
C4B C 0.9882(10) 0.0406(9) 0.5569(8) 0.043(4) Uani 0.489(16) 1 d P A 2
H4B1 H 0.986 -0.0258 0.5505 0.065 Uiso 0.489(16) 1 calc PR A 2
H4B2 H 1.0558 0.061 0.5722 0.065 Uiso 0.489(16) 1 calc PR A 2
H4B3 H 0.9528 0.0696 0.5094 0.065 Uiso 0.489(16) 1 calc PR A 2
C5 C 0.8072(5) -0.0396(4) 0.5764(4) 0.0429(16) Uani 1 1 d . A .
H5A H 0.8459 -0.0621 0.5446 0.051 Uiso 1 1 calc R . .
H5B H 0.8175 -0.0816 0.6194 0.051 Uiso 1 1 calc R . .
C6 C 0.7030(5) -0.0384(4) 0.5323(4) 0.0430(16) Uani 1 1 d . A .
H6A H 0.6638 -0.0229 0.5657 0.052 Uiso 1 1 calc R . .
H6B H 0.6832 -0.0998 0.5113 0.052 Uiso 1 1 calc R . .
C7 C 0.7302(5) 0.0061(5) 0.4112(4) 0.0482(18) Uani 1 1 d . A .
H7A H 0.8013 0.0049 0.4351 0.058 Uiso 1 1 calc R . .
H7B H 0.7159 0.0551 0.3731 0.058 Uiso 1 1 calc R . .
C8 C 0.6997(6) -0.0845(6) 0.3712(5) 0.067(2) Uani 1 1 d . . .
H8A H 0.7061 -0.133 0.4083 0.1 Uiso 1 1 calc R A .
H8B H 0.7414 -0.0981 0.3399 0.1 Uiso 1 1 calc R . .
H8C H 0.6321 -0.0806 0.3395 0.1 Uiso 1 1 calc R . .
C9 C 0.5766(5) 0.0413(5) 0.4380(4) 0.0450(17) Uani 1 1 d . A .
H9A H 0.5512 0.0631 0.4784 0.054 Uiso 1 1 calc R . .
H9B H 0.5475 -0.0191 0.4218 0.054 Uiso 1 1 calc R . .
C10 C 0.5442(7) 0.1053(7) 0.3735(5) 0.079(3) Uani 1 1 d . . .
H10A H 0.5788 0.1633 0.3866 0.119 Uiso 1 1 calc R A .
H10B H 0.4743 0.116 0.3617 0.119 Uiso 1 1 calc R . .
H10C H 0.5579 0.0789 0.3298 0.119 Uiso 1 1 calc R . .
C11 C 0.8068(6) 0.3973(6) 0.7253(5) 0.064(2) Uani 1 1 d . . .
H11A H 0.7805 0.3423 0.6966 0.096 Uiso 1 1 calc R . .
H11B H 0.7878 0.3987 0.7712 0.096 Uiso 1 1 calc R . .
H11C H 0.8776 0.3969 0.7383 0.096 Uiso 1 1 calc R . .
C12 C 0.7668(5) 0.4814(5) 0.6781(4) 0.0437(16) Uani 1 1 d . . .
H12A H 0.6951 0.4783 0.6613 0.052 Uiso 1 1 calc R . .
H12B H 0.786 0.5363 0.7098 0.052 Uiso 1 1 calc R . .
C13 C 0.9076(5) 0.5135(5) 0.6381(5) 0.0546(19) Uani 1 1 d . . .
H13A H 0.9166 0.5739 0.6627 0.066 Uiso 1 1 calc R . .
H13B H 0.9416 0.468 0.676 0.066 Uiso 1 1 calc R . .
C14 C 0.9532(6) 0.5148(5) 0.5765(6) 0.068(3) Uani 1 1 d . . .
H14A H 0.9352 0.4594 0.5463 0.102 Uiso 1 1 calc R . .
H14B H 1.0238 0.5176 0.598 0.102 Uiso 1 1 calc R . .
H14C H 0.9303 0.5683 0.5447 0.102 Uiso 1 1 calc R . .
C15 C 0.7444(5) 0.5681(4) 0.5659(4) 0.0388(15) Uani 1 1 d . . .
H15A H 0.7271 0.6123 0.5997 0.047 Uiso 1 1 calc R . .
H15B H 0.786 0.5998 0.5406 0.047 Uiso 1 1 calc R . .
C16 C 0.6537(5) 0.5367(4) 0.5083(3) 0.0374(14) Uani 1 1 d . . .
H16A H 0.6091 0.5102 0.5336 0.045 Uiso 1 1 calc R . .
H16B H 0.6209 0.5896 0.4784 0.045 Uiso 1 1 calc R . .
C17 C 0.5110(5) 0.4698(5) 0.3562(4) 0.0452(16) Uani 1 1 d . . .
H17A H 0.4889 0.5219 0.3794 0.068 Uiso 1 1 calc R . .
H17B H 0.4559 0.43 0.3328 0.068 Uiso 1 1 calc R . .
H17C H 0.5394 0.4917 0.3181 0.068 Uiso 1 1 calc R . .
C18 C 0.5874(5) 0.4167(4) 0.4162(4) 0.0428(16) Uani 1 1 d . . .
H18A H 0.5566 0.3932 0.453 0.051 Uiso 1 1 calc R . .
H18B H 0.6072 0.3633 0.392 0.051 Uiso 1 1 calc R . .
C19 C 0.7216(6) 0.5137(5) 0.4061(4) 0.0465(17) Uani 1 1 d . . .
H19A H 0.7795 0.5473 0.4365 0.056 Uiso 1 1 calc R . .
H19B H 0.6755 0.5587 0.3754 0.056 Uiso 1 1 calc R . .
C20 C 0.7518(6) 0.4488(5) 0.3543(4) 0.0505(18) Uani 1 1 d . . .
H20A H 0.7897 0.3987 0.3836 0.076 Uiso 1 1 calc R . .
H20B H 0.7914 0.4815 0.3285 0.076 Uiso 1 1 calc R . .
H20C H 0.694 0.4242 0.3173 0.076 Uiso 1 1 calc R . .
C21 C 0.8889(5) 0.2583(4) 0.4936(4) 0.0328(14) Uani 1 1 d . . .
C22 C 0.8945(5) 0.2353(4) 0.4246(4) 0.0374(15) Uani 1 1 d . . .
H22 H 0.8371 0.2229 0.3849 0.045 Uiso 1 1 calc R . .
C23 C 0.9844(5) 0.2300(4) 0.4122(4) 0.0378(14) Uani 1 1 d . . .
H23 H 0.9875 0.2154 0.3636 0.045 Uiso 1 1 calc R . .
C24 C 1.0687(5) 0.2455(4) 0.4690(3) 0.0321(13) Uani 1 1 d . . .
H24 H 1.1297 0.24 0.4603 0.038 Uiso 1 1 calc R . .
C25 C 1.0634(5) 0.2694(4) 0.5390(4) 0.0380(14) Uani 1 1 d . . .
H25 H 1.1211 0.2805 0.5788 0.046 Uiso 1 1 calc R . .
C26 C 0.9738(5) 0.2771(4) 0.5512(4) 0.0386(15) Uani 1 1 d . . .
H26 H 0.9702 0.2952 0.599 0.046 Uiso 1 1 calc R . .
C27 C 0.5625(5) 0.2344(5) 0.6783(4) 0.0408(15) Uani 1 1 d . . .
C28 C 1.2727(5) 0.2946(4) 0.7596(4) 0.0423(16) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.879(4) . ?
Cu1 N3 2.017(5) . ?
Cu1 N2 2.019(5) . ?
Cu1 N1 2.036(5) . ?
Cu1 O2 2.266(4) . ?
Cu2 N1 1.884(5) . ?
Cu2 N4 2.047(5) . ?
Cu2 N5 2.129(5) . ?
S1 O3 1.421(5) . ?
S1 O4 1.444(5) . ?
S1 O2 1.445(4) . ?
S1 C27 1.840(7) . ?
S2 O5 1.433(5) . ?
S2 O6 1.436(5) . ?
S2 O7 1.439(5) . ?
S2 C28 1.828(7) . ?
F1 C27 1.320(8) . ?
F2 C27 1.325(8) . ?
F3 C27 1.325(8) . ?
F4 C28 1.332(8) . ?
F5 C28 1.332(8) . ?
F6 C28 1.333(8) . ?
O1 N1 1.322(8) . ?
N1 C21 1.442(9) . ?
N2 C2 1.493(8) . ?
N2 C5 1.499(8) . ?
N2 C3A 1.506(9) . ?
N3 C9 1.488(8) . ?
N3 C7 1.491(8) . ?
N3 C6 1.509(8) . ?
N4 C12 1.473(9) . ?
N4 C15 1.502(8) . ?
N4 C13 1.512(9) . ?
N5 C18 1.474(8) . ?
N5 C19 1.492(8) . ?
N5 C16 1.495(7) . ?
C1 C2 1.513(9) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3A C4A 1.347(14) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.98 . ?
C4A H4A2 0.98 . ?
C4A H4A3 0.98 . ?
C4B H4B1 0.98 . ?
C4B H4B2 0.98 . ?
C4B H4B3 0.98 . ?
C5 C6 1.485(10) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.524(10) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.490(12) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.526(10) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.494(12) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.498(9) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.530(9) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.515(9) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.362(9) . ?
C21 C26 1.395(10) . ?
C22 C23 1.392(9) . ?
C22 H22 0.95 . ?
C23 C24 1.373(9) . ?
C23 H23 0.95 . ?
C24 C25 1.382(9) . ?
C24 H24 0.95 . ?
C25 C26 1.390(10) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 103.5(2) . . ?
O1 Cu1 N2 158.5(2) . . ?
N3 Cu1 N2 90.3(2) . . ?
O1 Cu1 N1 39.2(2) . . ?
N3 Cu1 N1 141.0(2) . . ?
N2 Cu1 N1 122.5(2) . . ?
O1 Cu1 O2 98.18(18) . . ?
N3 Cu1 O2 95.55(18) . . ?
N2 Cu1 O2 96.74(18) . . ?
N1 Cu1 O2 100.29(19) . . ?
N1 Cu2 N4 151.5(3) . . ?
N1 Cu2 N5 116.6(3) . . ?
N4 Cu2 N5 89.2(2) . . ?
O3 S1 O4 117.0(3) . . ?
O3 S1 O2 115.1(3) . . ?
O4 S1 O2 113.2(3) . . ?
O3 S1 C27 103.3(3) . . ?
O4 S1 C27 104.0(3) . . ?
O2 S1 C27 101.7(3) . . ?
O5 S2 O6 114.5(3) . . ?
O5 S2 O7 115.8(3) . . ?
O6 S2 O7 115.8(3) . . ?
O5 S2 C28 103.4(3) . . ?
O6 S2 C28 102.3(3) . . ?
O7 S2 C28 102.2(3) . . ?
N1 O1 Cu1 76.8(3) . . ?
S1 O2 Cu1 135.0(3) . . ?
O1 N1 C21 113.9(5) . . ?
O1 N1 Cu2 111.3(4) . . ?
C21 N1 Cu2 116.8(4) . . ?
O1 N1 Cu1 64.0(3) . . ?
C21 N1 Cu1 106.6(3) . . ?
Cu2 N1 Cu1 132.4(3) . . ?
C2 N2 C5 108.5(5) . . ?
C2 N2 C3A 109.8(5) . . ?
C5 N2 C3A 109.2(5) . . ?
C2 N2 Cu1 112.4(4) . . ?
C5 N2 Cu1 104.4(4) . . ?
C3A N2 Cu1 112.3(4) . . ?
C9 N3 C7 112.7(5) . . ?
C9 N3 C6 108.0(5) . . ?
C7 N3 C6 113.3(5) . . ?
C9 N3 Cu1 115.6(4) . . ?
C7 N3 Cu1 107.0(4) . . ?
C6 N3 Cu1 99.7(4) . . ?
C12 N4 C15 107.1(5) . . ?
C12 N4 C13 108.5(5) . . ?
C15 N4 C13 110.3(5) . . ?
C12 N4 Cu2 113.7(4) . . ?
C15 N4 Cu2 103.8(4) . . ?
C13 N4 Cu2 113.2(4) . . ?
C18 N5 C19 112.3(5) . . ?
C18 N5 C16 111.1(5) . . ?
C19 N5 C16 108.7(5) . . ?
C18 N5 Cu2 109.8(4) . . ?
C19 N5 Cu2 115.9(4) . . ?
C16 N5 Cu2 98.1(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C1 112.9(5) . . ?
N2 C2 H2A 109 . . ?
C1 C2 H2A 109 . . ?
N2 C2 H2B 109 . . ?
C1 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
C4A C3A N2 122.0(9) . . ?
C4A C3A H3A1 106.8 . . ?
N2 C3A H3A1 106.8 . . ?
C4A C3A H3A2 106.8 . . ?
N2 C3A H3A2 106.8 . . ?
H3A1 C3A H3A2 106.7 . . ?
H4B1 C4B H4B2 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C6 C5 N2 110.3(5) . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 N3 111.1(5) . . ?
C5 C6 H6A 109.4 . . ?
N3 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N3 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
N3 C7 C8 116.0(6) . . ?
N3 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N3 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 115.2(7) . . ?
N3 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C11 113.6(6) . . ?
N4 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N4 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 N4 113.6(7) . . ?
C14 C13 H13A 108.8 . . ?
N4 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N4 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N4 112.7(5) . . ?
C16 C15 H15A 109 . . ?
N4 C15 H15A 109 . . ?
C16 C15 H15B 109 . . ?
N4 C15 H15B 109 . . ?
H15A C15 H15B 107.8 . . ?
N5 C16 C15 111.2(5) . . ?
N5 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N5 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 116.4(5) . . ?
N5 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
N5 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
N5 C19 C20 113.4(6) . . ?
N5 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N5 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.4(6) . . ?
C22 C21 N1 122.2(6) . . ?
C26 C21 N1 118.4(6) . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
F1 C27 F3 109.0(6) . . ?
F1 C27 F2 107.2(6) . . ?
F3 C27 F2 107.7(6) . . ?
F1 C27 S1 111.4(5) . . ?
F3 C27 S1 110.3(5) . . ?
F2 C27 S1 111.1(5) . . ?
F5 C28 F6 108.0(5) . . ?
F5 C28 F4 106.8(5) . . ?
F6 C28 F4 108.5(6) . . ?
F5 C28 S2 111.4(5) . . ?
F6 C28 S2 111.1(5) . . ?
F4 C28 S2 110.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 O1 N1 -166.0(3) . . . . ?
N2 Cu1 O1 N1 -37.3(7) . . . . ?
O2 Cu1 O1 N1 96.3(3) . . . . ?
O3 S1 O2 Cu1 92.2(4) . . . . ?
O4 S1 O2 Cu1 -46.0(5) . . . . ?
C27 S1 O2 Cu1 -157.0(4) . . . . ?
O1 Cu1 O2 S1 -6.0(4) . . . . ?
N3 Cu1 O2 S1 -110.5(4) . . . . ?
N2 Cu1 O2 S1 158.6(4) . . . . ?
N1 Cu1 O2 S1 33.7(4) . . . . ?
Cu1 O1 N1 C21 97.6(4) . . . . ?
Cu1 O1 N1 Cu2 -127.9(3) . . . . ?
N4 Cu2 N1 O1 172.0(4) . . . . ?
N5 Cu2 N1 O1 -34.8(5) . . . . ?
N4 Cu2 N1 C21 -55.0(8) . . . . ?
N5 Cu2 N1 C21 98.2(5) . . . . ?
N4 Cu2 N1 Cu1 98.4(6) . . . . ?
N5 Cu2 N1 Cu1 -108.4(5) . . . . ?
N3 Cu1 N1 O1 22.0(5) . . . . ?
N2 Cu1 N1 O1 164.8(3) . . . . ?
O2 Cu1 N1 O1 -90.4(3) . . . . ?
O1 Cu1 N1 C21 -108.9(6) . . . . ?
N3 Cu1 N1 C21 -86.9(6) . . . . ?
N2 Cu1 N1 C21 55.9(5) . . . . ?
O2 Cu1 N1 C21 160.7(4) . . . . ?
O1 Cu1 N1 Cu2 95.8(6) . . . . ?
N3 Cu1 N1 Cu2 117.8(5) . . . . ?
N2 Cu1 N1 Cu2 -99.4(5) . . . . ?
O2 Cu1 N1 Cu2 5.4(5) . . . . ?
O1 Cu1 N2 C2 114.4(6) . . . . ?
N3 Cu1 N2 C2 -115.0(4) . . . . ?
N1 Cu1 N2 C2 87.4(4) . . . . ?
O2 Cu1 N2 C2 -19.3(4) . . . . ?
O1 Cu1 N2 C5 -128.2(6) . . . . ?
N3 Cu1 N2 C5 2.4(4) . . . . ?
N1 Cu1 N2 C5 -155.2(4) . . . . ?
O2 Cu1 N2 C5 98.1(4) . . . . ?
O1 Cu1 N2 C3A -10.0(8) . . . . ?
N3 Cu1 N2 C3A 120.6(4) . . . . ?
N1 Cu1 N2 C3A -37.0(5) . . . . ?
O2 Cu1 N2 C3A -143.8(4) . . . . ?
O1 Cu1 N3 C9 -57.5(5) . . . . ?
N2 Cu1 N3 C9 139.1(5) . . . . ?
N1 Cu1 N3 C9 -71.6(6) . . . . ?
O2 Cu1 N3 C9 42.3(5) . . . . ?
O1 Cu1 N3 C7 68.9(5) . . . . ?
N2 Cu1 N3 C7 -94.5(5) . . . . ?
N1 Cu1 N3 C7 54.8(6) . . . . ?
O2 Cu1 N3 C7 168.7(4) . . . . ?
O1 Cu1 N3 C6 -172.9(4) . . . . ?
N2 Cu1 N3 C6 23.7(4) . . . . ?
N1 Cu1 N3 C6 173.0(4) . . . . ?
O2 Cu1 N3 C6 -73.1(4) . . . . ?
N1 Cu2 N4 C12 -89.0(6) . . . . ?
N5 Cu2 N4 C12 114.8(4) . . . . ?
N1 Cu2 N4 C15 155.0(5) . . . . ?
N5 Cu2 N4 C15 -1.2(4) . . . . ?
N1 Cu2 N4 C13 35.5(8) . . . . ?
N5 Cu2 N4 C13 -120.7(5) . . . . ?
N1 Cu2 N5 C18 51.4(5) . . . . ?
N4 Cu2 N5 C18 -141.0(4) . . . . ?
N1 Cu2 N5 C19 -77.2(5) . . . . ?
N4 Cu2 N5 C19 90.4(5) . . . . ?
N1 Cu2 N5 C16 167.4(4) . . . . ?
N4 Cu2 N5 C16 -25.0(4) . . . . ?
C5 N2 C2 C1 177.8(5) . . . . ?
C3A N2 C2 C1 58.6(7) . . . . ?
Cu1 N2 C2 C1 -67.2(6) . . . . ?
C2 N2 C3A C4A 69.4(10) . . . . ?
C5 N2 C3A C4A -49.5(11) . . . . ?
Cu1 N2 C3A C4A -164.8(8) . . . . ?
C2 N2 C5 C6 90.2(6) . . . . ?
C3A N2 C5 C6 -150.2(6) . . . . ?
Cu1 N2 C5 C6 -29.9(6) . . . . ?
N2 C5 C6 N3 55.1(7) . . . . ?
C9 N3 C6 C5 -168.6(5) . . . . ?
C7 N3 C6 C5 65.9(7) . . . . ?
Cu1 N3 C6 C5 -47.4(6) . . . . ?
C9 N3 C7 C8 -62.9(9) . . . . ?
C6 N3 C7 C8 60.1(8) . . . . ?
Cu1 N3 C7 C8 168.9(6) . . . . ?
C7 N3 C9 C10 -52.6(8) . . . . ?
C6 N3 C9 C10 -178.5(7) . . . . ?
Cu1 N3 C9 C10 70.8(7) . . . . ?
C15 N4 C12 C11 171.9(6) . . . . ?
C13 N4 C12 C11 -69.1(7) . . . . ?
Cu2 N4 C12 C11 57.9(7) . . . . ?
C12 N4 C13 C14 173.5(6) . . . . ?
C15 N4 C13 C14 -69.5(7) . . . . ?
Cu2 N4 C13 C14 46.3(7) . . . . ?
C12 N4 C15 C16 -91.4(6) . . . . ?
C13 N4 C15 C16 150.8(6) . . . . ?
Cu2 N4 C15 C16 29.2(6) . . . . ?
C18 N5 C16 C15 162.9(5) . . . . ?
C19 N5 C16 C15 -73.0(7) . . . . ?
Cu2 N5 C16 C15 48.0(5) . . . . ?
N4 C15 C16 N5 -56.8(7) . . . . ?
C19 N5 C18 C17 -52.0(8) . . . . ?
C16 N5 C18 C17 70.0(7) . . . . ?
Cu2 N5 C18 C17 177.5(5) . . . . ?
C18 N5 C19 C20 -59.6(8) . . . . ?
C16 N5 C19 C20 177.0(6) . . . . ?
Cu2 N5 C19 C20 67.7(7) . . . . ?
O1 N1 C21 C22 12.7(8) . . . . ?
Cu2 N1 C21 C22 -119.1(6) . . . . ?
Cu1 N1 C21 C22 81.1(6) . . . . ?
O1 N1 C21 C26 -169.2(5) . . . . ?
Cu2 N1 C21 C26 58.9(7) . . . . ?
Cu1 N1 C21 C26 -100.8(5) . . . . ?
C26 C21 C22 C23 0.5(9) . . . . ?
N1 C21 C22 C23 178.6(5) . . . . ?
C21 C22 C23 C24 1.5(9) . . . . ?
C22 C23 C24 C25 -1.9(9) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C24 C25 C26 C21 1.8(9) . . . . ?
C22 C21 C26 C25 -2.2(9) . . . . ?
N1 C21 C26 C25 179.7(5) . . . . ?
O3 S1 C27 F1 -176.9(5) . . . . ?
O4 S1 C27 F1 -54.3(5) . . . . ?
O2 S1 C27 F1 63.5(5) . . . . ?
O3 S1 C27 F3 -55.7(6) . . . . ?
O4 S1 C27 F3 66.9(6) . . . . ?
O2 S1 C27 F3 -175.3(5) . . . . ?
O3 S1 C27 F2 63.6(5) . . . . ?
O4 S1 C27 F2 -173.7(5) . . . . ?
O2 S1 C27 F2 -55.9(5) . . . . ?
O5 S2 C28 F5 56.5(5) . . . . ?
O6 S2 C28 F5 175.7(4) . . . . ?
O7 S2 C28 F5 -64.2(5) . . . . ?
O5 S2 C28 F6 177.0(4) . . . . ?
O6 S2 C28 F6 -63.8(5) . . . . ?
O7 S2 C28 F6 56.4(5) . . . . ?
O5 S2 C28 F4 -62.4(5) . . . . ?
O6 S2 C28 F4 56.8(5) . . . . ?
O7 S2 C28 F4 177.0(5) . . . . ?



#----------------------------------------------------------------------------#
#                   REFINEMENT DETAILS                                       #
#----------------------------------------------------------------------------#


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_cu_Ana3_0m
_database_code_depnum_ccdc_archive 'CCDC 1823007'

_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {ccefcca9-0fea-4884-8926-3680a1200c2a}


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H33 Cu N5 O, C F3 O3 S'
_chemical_formula_sum            'C18 H33 Cu F3 N5 O4 S'
_chemical_formula_weight         536.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   9.67450(10)
_cell_length_b                   15.61080(10)
_cell_length_c                   16.05920(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0850(10)
_cell_angle_gamma                90
_cell_volume                     2401.26(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      68.37

_exptl_crystal_description       rhomb
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    2.608
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker AXS'

_exptl_special_details           ?

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35778
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.968
_diffrn_reflns_theta_max         68.397
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4408
_reflns_number_gt                4063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+1.2598P] 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         4408
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.08155(2) 0.68173(2) 0.24077(2) 0.01687(7) Uani 1 1 d . . . . .
S1 S 0.38908(4) 0.29161(2) 0.12043(2) 0.02113(9) Uani 1 1 d . . . . .
F1 F 0.58770(11) 0.35825(8) 0.04561(7) 0.0454(3) Uani 1 1 d . . . . .
F2 F 0.52114(12) 0.43896(7) 0.14086(7) 0.0408(3) Uani 1 1 d . . . . .
F3 F 0.39239(10) 0.42588(7) 0.02109(6) 0.0338(2) Uani 1 1 d . . . . .
O1 O -0.05147(11) 0.55485(7) 0.31525(7) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.27374(13) 0.33080(8) 0.15313(8) 0.0333(3) Uani 1 1 d . . . . .
O3 O 0.35183(13) 0.23926(8) 0.04680(8) 0.0325(3) Uani 1 1 d . . . . .
O4 O 0.49645(13) 0.25651(8) 0.18231(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.05681(13) 0.60138(8) 0.32597(7) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.08136(13) 0.81368(8) 0.24837(8) 0.0191(3) Uani 1 1 d . . . . .
N3 N -0.09284(13) 0.69748(8) 0.13768(8) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.18531(13) 0.62733(8) 0.14616(8) 0.0199(3) Uani 1 1 d . . . . .
N5 N 0.43873(13) 0.54123(8) 0.61234(8) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.19612(17) 0.85439(10) 0.21089(12) 0.0288(4) Uani 1 1 d . . . . .
H10A H 0.1889 0.9168 0.2152 0.043 Uiso 1 1 calc R U . . .
H10B H 0.1896 0.8379 0.1516 0.043 Uiso 1 1 calc R U . . .
H10C H 0.2860 0.8354 0.2411 0.043 Uiso 1 1 calc R U . . .
C2 C 0.09035(18) 0.84212(12) 0.33667(10) 0.0301(4) Uani 1 1 d . . . . .
H2A H 0.1790 0.8228 0.3682 0.045 Uiso 1 1 calc R U . . .
H2B H 0.0126 0.8176 0.3618 0.045 Uiso 1 1 calc R U . . .
H2C H 0.0854 0.9048 0.3386 0.045 Uiso 1 1 calc R U . . .
C3 C -0.05651(15) 0.83981(10) 0.20229(9) 0.0201(3) Uani 1 1 d . . . . .
H3A H -0.0554 0.9020 0.1901 0.024 Uiso 1 1 calc R U . . .
H3B H -0.1302 0.8290 0.2380 0.024 Uiso 1 1 calc R U . . .
C4 C -0.08990(16) 0.79050(10) 0.12037(9) 0.0212(3) Uani 1 1 d . . . . .
H4A H -0.1817 0.8090 0.0907 0.025 Uiso 1 1 calc R U . . .
H4B H -0.0183 0.8028 0.0836 0.025 Uiso 1 1 calc R U . . .
C5 C -0.23142(16) 0.67204(11) 0.15769(10) 0.0266(4) Uani 1 1 d . . . . .
H5A H -0.3022 0.6828 0.1089 0.040 Uiso 1 1 calc R U . . .
H5B H -0.2535 0.7055 0.2058 0.040 Uiso 1 1 calc R U . . .
H5C H -0.2306 0.6109 0.1717 0.040 Uiso 1 1 calc R U . . .
C6 C -0.05425(17) 0.64625(11) 0.06706(10) 0.0256(3) Uani 1 1 d . . . . .
H6A H -0.1047 0.6683 0.0134 0.031 Uiso 1 1 calc R U . . .
H6B H -0.0827 0.5859 0.0733 0.031 Uiso 1 1 calc R U . . .
C7 C 0.10267(17) 0.65011(11) 0.06444(9) 0.0248(3) Uani 1 1 d . . . . .
H7A H 0.1266 0.6103 0.0207 0.030 Uiso 1 1 calc R U . . .
H7B H 0.1281 0.7087 0.0486 0.030 Uiso 1 1 calc R U . . .
C8 C 0.33254(16) 0.65263(11) 0.14709(10) 0.0268(3) Uani 1 1 d . . . . .
H8A H 0.3837 0.6441 0.2036 0.040 Uiso 1 1 calc R U . . .
H8B H 0.3371 0.7132 0.1315 0.040 Uiso 1 1 calc R U . . .
H8C H 0.3746 0.6175 0.1068 0.040 Uiso 1 1 calc R U . . .
C9 C 0.17985(19) 0.53361(10) 0.15923(11) 0.0299(4) Uani 1 1 d . . . . .
H9A H 0.0833 0.5162 0.1621 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2386 0.5185 0.2120 0.045 Uiso 1 1 calc R U . . .
H9C H 0.2141 0.5041 0.1123 0.045 Uiso 1 1 calc R U . . .
C10 C 0.15310(15) 0.58269(9) 0.39649(9) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.13661(15) 0.51365(9) 0.45065(9) 0.0181(3) Uani 1 1 d . . . . .
H11 H 0.0579 0.4770 0.4386 0.022 Uiso 1 1 calc R U . . .
C12 C 0.23168(16) 0.49857(10) 0.52010(9) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.2195 0.4508 0.5550 0.023 Uiso 1 1 calc R U . . .
C13 C 0.34931(15) 0.55360(9) 0.54099(9) 0.0167(3) Uani 1 1 d . . . . .
C14 C 0.42373(17) 0.46786(10) 0.66721(10) 0.0248(3) Uani 1 1 d . . . . .
H14A H 0.3302 0.4683 0.6840 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4939 0.4715 0.7174 0.037 Uiso 1 1 calc R U . . .
H14C H 0.4370 0.4147 0.6369 0.037 Uiso 1 1 calc R U . . .
C15 C 0.55657(16) 0.59852(11) 0.63653(10) 0.0262(3) Uani 1 1 d . . . . .
H15A H 0.6281 0.5884 0.6001 0.039 Uiso 1 1 calc R U . . .
H15B H 0.5960 0.5876 0.6952 0.039 Uiso 1 1 calc R U . . .
H15C H 0.5248 0.6581 0.6306 0.039 Uiso 1 1 calc R U . . .
C16 C 0.36758(15) 0.62132(10) 0.48442(9) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.4467 0.6577 0.4955 0.024 Uiso 1 1 calc R U . . .
C17 C 0.27229(15) 0.63461(10) 0.41421(9) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.2870 0.6798 0.3768 0.023 Uiso 1 1 calc R U . . .
C18 C 0.47630(17) 0.38314(11) 0.08013(10) 0.0262(3) 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 N1 1.8960(12) . ?
Cu1 N2 2.0635(12) . ?
Cu1 N4 2.1133(13) . ?
Cu1 N3 2.2050(12) . ?
S1 O2 1.4353(12) . ?
S1 O3 1.4408(12) . ?
S1 O4 1.4409(12) . ?
S1 C18 1.8239(18) . ?
F1 C18 1.3370(19) . ?
F2 C18 1.3341(19) . ?
F3 C18 1.3366(18) . ?
O1 N1 1.2665(16) . ?
N1 C10 1.3924(18) . ?
N2 C2 1.477(2) . ?
N2 C1 1.479(2) . ?
N2 C3 1.4885(18) . ?
N3 C5 1.476(2) . ?
N3 C6 1.478(2) . ?
N3 C4 1.480(2) . ?
N4 C8 1.476(2) . ?
N4 C9 1.480(2) . ?
N4 C7 1.4809(19) . ?
N5 C13 1.3489(19) . ?
N5 C15 1.458(2) . ?
N5 C14 1.465(2) . ?
C1 H10A 0.9800 . ?
C1 H10B 0.9800 . ?
C1 H10C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.519(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.526(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C17 1.405(2) . ?
C10 C11 1.408(2) . ?
C11 C12 1.363(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.428(2) . ?
C12 H12 0.9500 . ?
C13 C16 1.421(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.368(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 128.06(5) . . ?
N1 Cu1 N4 111.96(5) . . ?
N2 Cu1 N4 116.62(5) . . ?
N1 Cu1 N3 117.04(5) . . ?
N2 Cu1 N3 85.77(5) . . ?
N4 Cu1 N3 84.01(5) . . ?
O2 S1 O3 115.11(8) . . ?
O2 S1 O4 115.59(8) . . ?
O3 S1 O4 115.04(7) . . ?
O2 S1 C18 102.60(7) . . ?
O3 S1 C18 103.17(8) . . ?
O4 S1 C18 102.59(7) . . ?
O1 N1 C10 115.87(12) . . ?
O1 N1 Cu1 117.86(9) . . ?
C10 N1 Cu1 126.00(10) . . ?
C2 N2 C1 108.39(13) . . ?
C2 N2 C3 108.83(12) . . ?
C1 N2 C3 110.58(12) . . ?
C2 N2 Cu1 110.88(10) . . ?
C1 N2 Cu1 113.45(10) . . ?
C3 N2 Cu1 104.61(9) . . ?
C5 N3 C6 110.89(12) . . ?
C5 N3 C4 110.30(12) . . ?
C6 N3 C4 111.92(12) . . ?
C5 N3 Cu1 115.40(9) . . ?
C6 N3 Cu1 105.47(9) . . ?
C4 N3 Cu1 102.57(9) . . ?
C8 N4 C9 108.46(13) . . ?
C8 N4 C7 110.16(12) . . ?
C9 N4 C7 109.72(13) . . ?
C8 N4 Cu1 116.13(10) . . ?
C9 N4 Cu1 105.38(10) . . ?
C7 N4 Cu1 106.79(9) . . ?
C13 N5 C15 121.51(13) . . ?
C13 N5 C14 121.13(13) . . ?
C15 N5 C14 117.34(12) . . ?
N2 C1 H10A 109.5 . . ?
N2 C1 H10B 109.5 . . ?
H10A C1 H10B 109.5 . . ?
N2 C1 H10C 109.5 . . ?
H10A C1 H10C 109.5 . . ?
H10B C1 H10C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 110.99(12) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 110.00(12) . . ?
N3 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 111.07(12) . . ?
N3 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C6 112.41(13) . . ?
N4 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C17 118.67(13) . . ?
N1 C10 C11 122.82(13) . . ?
C17 C10 C11 118.51(13) . . ?
C12 C11 C10 121.05(13) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.82(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N5 C13 C16 121.79(13) . . ?
N5 C13 C12 120.55(13) . . ?
C16 C13 C12 117.65(13) . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 120.64(14) . . ?
C17 C16 H16 119.7 . . ?
C13 C16 H16 119.7 . . ?
C16 C17 C10 121.20(14) . . ?
C16 C17 H17 119.4 . . ?
C10 C17 H17 119.4 . . ?
F2 C18 F3 107.17(14) . . ?
F2 C18 F1 107.14(13) . . ?
F3 C18 F1 107.19(13) . . ?
F2 C18 S1 111.80(11) . . ?
F3 C18 S1 112.19(11) . . ?
F1 C18 S1 111.07(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 O1 114.16(11) . . . . ?
N4 Cu1 N1 O1 -87.52(11) . . . . ?
N3 Cu1 N1 O1 7.04(12) . . . . ?
N2 Cu1 N1 C10 -72.17(13) . . . . ?
N4 Cu1 N1 C10 86.15(12) . . . . ?
N3 Cu1 N1 C10 -179.29(11) . . . . ?
C2 N2 C3 C4 -162.95(13) . . . . ?
C1 N2 C3 C4 78.10(15) . . . . ?
Cu1 N2 C3 C4 -44.39(13) . . . . ?
C5 N3 C4 C3 84.67(15) . . . . ?
C6 N3 C4 C3 -151.36(12) . . . . ?
Cu1 N3 C4 C3 -38.76(13) . . . . ?
N2 C3 C4 N3 59.49(16) . . . . ?
C5 N3 C6 C7 -161.34(13) . . . . ?
C4 N3 C6 C7 75.03(16) . . . . ?
Cu1 N3 C6 C7 -35.75(15) . . . . ?
C8 N4 C7 C6 -165.79(13) . . . . ?
C9 N4 C7 C6 74.87(16) . . . . ?
Cu1 N4 C7 C6 -38.86(15) . . . . ?
N3 C6 C7 N4 52.59(18) . . . . ?
O1 N1 C10 C17 -176.97(13) . . . . ?
Cu1 N1 C10 C17 9.25(19) . . . . ?
O1 N1 C10 C11 3.4(2) . . . . ?
Cu1 N1 C10 C11 -170.40(11) . . . . ?
N1 C10 C11 C12 -178.55(14) . . . . ?
C17 C10 C11 C12 1.8(2) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C15 N5 C13 C16 2.0(2) . . . . ?
C14 N5 C13 C16 -175.95(14) . . . . ?
C15 N5 C13 C12 -177.68(14) . . . . ?
C14 N5 C13 C12 4.4(2) . . . . ?
C11 C12 C13 N5 176.20(14) . . . . ?
C11 C12 C13 C16 -3.5(2) . . . . ?
N5 C13 C16 C17 -177.33(14) . . . . ?
C12 C13 C16 C17 2.4(2) . . . . ?
C13 C16 C17 C10 0.8(2) . . . . ?
N1 C10 C17 C16 177.40(14) . . . . ?
C11 C10 C17 C16 -2.9(2) . . . . ?
O2 S1 C18 F2 61.14(13) . . . . ?
O3 S1 C18 F2 -178.93(11) . . . . ?
O4 S1 C18 F2 -59.08(13) . . . . ?
O2 S1 C18 F3 -59.29(13) . . . . ?
O3 S1 C18 F3 60.64(13) . . . . ?
O4 S1 C18 F3 -179.51(11) . . . . ?
O2 S1 C18 F1 -179.24(11) . . . . ?
O3 S1 C18 F1 -59.31(12) . . . . ?
O4 S1 C18 F1 60.54(12) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-3


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_mo_Fawn1_Mo_0ma

_database_code_depnum_ccdc_archive 'CCDC 1830574'


_audit_update_record             
;
2018-03-18 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_publcif_datablock.id            {78461a19-ce1d-4d6a-91b6-947072e874d4}


# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H50 Cu2 N4 O2, C4 H8 O, 2(F6 Sb)'
_chemical_formula_sum            'C24 H58 Cu2 F12 N4 O3 Sb2'
_chemical_formula_weight         1049.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_H-M_alt        'P m m a'
_space_group_name_Hall           '-P 2a 2a'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   20.2536(5)
_cell_length_b                   13.1606(3)
_cell_length_c                   7.4600(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1988.46(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4107
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.39

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.485
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker AXS'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12873
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2444
_reflns_number_gt                2108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²] 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         2444
_refine_ls_number_parameters     144
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.500000 0.500000 0.000000 0.01344(14) Uani 1 4 d S T P . .
Sb2 Sb 0.750000 1.000000 0.83266(7) 0.02058(14) Uani 1 4 d S T P . .
Cu1 Cu 0.500000 0.88613(4) 0.500000 0.01314(15) Uani 1 2 d S T P . .
F1 F 0.46536(15) 0.500000 0.2332(4) 0.0267(6) Uani 1 2 d S T P . .
F2 F 0.500000 0.6411(3) 0.000000 0.0528(12) Uani 1 2 d S T P . .
F3 F 0.58407(17) 0.500000 0.0955(5) 0.0662(14) Uani 1 2 d S T P . .
F4 F 0.750000 0.9007(3) 0.6541(6) 0.0602(12) Uani 1 2 d S T P . .
F5 F 0.65678(12) 1.000000 0.8314(4) 0.0284(6) Uani 1 2 d S T P . .
F6 F 0.750000 1.1017(4) 1.0014(7) 0.083(2) Uani 1 2 d S T P . .
O1 O 0.55710(15) 1.000000 0.5451(4) 0.0184(6) Uani 1 2 d S T P . .
H1 H 0.602135 1.000000 0.580734 0.022 Uiso 1 2 calc R U P . .
N1 N 0.56927(13) 0.77654(19) 0.5104(3) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.53449(14) 0.6806(2) 0.4595(4) 0.0163(6) Uani 1 1 d . . . . .
H1A H 0.559634 0.621219 0.504092 0.020 Uiso 1 1 calc R U . . .
H1B H 0.531481 0.675504 0.327347 0.020 Uiso 1 1 calc R U . . .
C2 C 0.59527(16) 0.7708(2) 0.6983(4) 0.0203(7) Uani 1 1 d . . . . .
H2A H 0.557937 0.755468 0.779548 0.024 Uiso 1 1 calc R U . . .
H2B H 0.612569 0.838551 0.731728 0.024 Uiso 1 1 calc R U . . .
C3 C 0.64960(18) 0.6922(3) 0.7307(6) 0.0304(8) Uani 1 1 d . . . . .
H3A H 0.633144 0.624421 0.699640 0.046 Uiso 1 1 calc R U . . .
H3B H 0.662486 0.693384 0.857350 0.046 Uiso 1 1 calc R U . . .
H3C H 0.687984 0.708404 0.656041 0.046 Uiso 1 1 calc R U . . .
C4 C 0.62379(16) 0.7995(3) 0.3816(5) 0.0245(7) Uani 1 1 d . . . . .
H4A H 0.650773 0.737495 0.364454 0.029 Uiso 1 1 calc R U . . .
H4B H 0.652655 0.852415 0.433978 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5993(2) 0.8356(3) 0.2008(5) 0.0305(8) Uani 1 1 d . . . . .
H5A H 0.568292 0.785613 0.151641 0.046 Uiso 1 1 calc R U . . .
H5B H 0.636791 0.843337 0.119023 0.046 Uiso 1 1 calc R U . . .
H5C H 0.576864 0.901070 0.214810 0.046 Uiso 1 1 calc R U . . .
O2 O 0.750000 0.3974(7) 0.3403(13) 0.042(2) Uani 0.5 2 d S T P . .
C6 C 0.7353(7) 0.3995(13) 0.150(2) 0.045(6) Uani 0.25 1 d D . P . .
H6A H 0.687957 0.383370 0.132201 0.054 Uiso 0.25 1 calc R U P . .
H6B H 0.761397 0.346018 0.089041 0.054 Uiso 0.25 1 calc R U P . .
C7 C 0.750000 0.500000 0.0638(14) 0.053(2) Uani 1 4 d DS T P . .
H7A H 0.793477 0.499601 0.003136 0.064 Uiso 0.25 1 calc R U P . .
H7B H 0.715359 0.519438 -0.023342 0.064 Uiso 0.25 1 calc R U P . .
C8 C 0.750000 0.5687(14) 0.224(2) 0.072(6) Uani 0.5 2 d DS T P . .
H8A H 0.794615 0.596520 0.246850 0.087 Uiso 0.25 1 calc R U P . .
H8B H 0.718578 0.625591 0.208048 0.087 Uiso 0.25 1 calc R U P . .
C9 C 0.7287(7) 0.500000 0.372(2) 0.061(4) Uani 0.5 2 d DS T P . .
H9A H 0.747382 0.524464 0.486482 0.073 Uiso 0.25 1 calc R U P . .
H9B H 0.679952 0.501611 0.381747 0.073 Uiso 0.25 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F3 1.846(3) . ?
Sb1 F3 1.846(3) 5_665 ?
Sb1 F2 1.857(3) 5_665 ?
Sb1 F2 1.857(3) . ?
Sb1 F1 1.876(3) . ?
Sb1 F1 1.876(3) 5_665 ?
Sb2 F6 1.837(4) . ?
Sb2 F6 1.837(4) 7_575 ?
Sb2 F4 1.866(4) . ?
Sb2 F4 1.866(4) 7_575 ?
Sb2 F5 1.888(3) . ?
Sb2 F5 1.888(3) 6_755 ?
Cu1 O1 1.923(2) 5_676 ?
Cu1 O1 1.923(2) . ?
Cu1 N1 2.014(3) 3_656 ?
Cu1 N1 2.014(3) . ?
Cu1 Cu1 2.9971(10) 5_676 ?
O1 H1 0.9500 . ?
N1 C4 1.494(4) . ?
N1 C1 1.495(4) . ?
N1 C2 1.499(4) . ?
C1 C1 1.522(6) 3_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.513(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O2 C9 1.437(10) . ?
O2 C6 1.452(15) . ?
O2 H8A 1.144(10) 4_665 ?
O2 H8B 1.212(14) 7_565 ?
C6 C7 1.500(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6B 0.839(2) 6_755 ?
C6 H8A 0.945(18) 4_665 ?
C6 H8B 0.64(2) 7_565 ?
C7 C8 1.498(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 6_755 ?
C7 H7B 0.9899 6_755 ?
C7 H7B 0.9899 7_565 ?
C7 H7B 0.9899 4_665 ?
C8 C9 1.490(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 6_755 ?
C8 H8B 0.9899 6_755 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 7_565 ?

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
F3 Sb1 F3 180.00(8) . 5_665 ?
F3 Sb1 F2 90.0 . 5_665 ?
F3 Sb1 F2 90.0 5_665 5_665 ?
F3 Sb1 F2 90.0 . . ?
F3 Sb1 F2 90.0 5_665 . ?
F2 Sb1 F2 180.0 5_665 . ?
F3 Sb1 F1 89.25(16) . . ?
F3 Sb1 F1 90.75(16) 5_665 . ?
F2 Sb1 F1 90.0 5_665 . ?
F2 Sb1 F1 90.0 . . ?
F3 Sb1 F1 90.75(16) . 5_665 ?
F3 Sb1 F1 89.25(16) 5_665 5_665 ?
F2 Sb1 F1 90.0 5_665 5_665 ?
F2 Sb1 F1 90.0 . 5_665 ?
F1 Sb1 F1 180.0 . 5_665 ?
F6 Sb2 F6 93.5(4) . 7_575 ?
F6 Sb2 F4 177.7(3) . . ?
F6 Sb2 F4 88.8(3) 7_575 . ?
F6 Sb2 F4 88.8(3) . 7_575 ?
F6 Sb2 F4 177.7(3) 7_575 7_575 ?
F4 Sb2 F4 88.9(3) . 7_575 ?
F6 Sb2 F5 90.19(7) . . ?
F6 Sb2 F5 90.19(7) 7_575 . ?
F4 Sb2 F5 89.80(7) . . ?
F4 Sb2 F5 89.80(7) 7_575 . ?
F6 Sb2 F5 90.19(7) . 6_755 ?
F6 Sb2 F5 90.19(7) 7_575 6_755 ?
F4 Sb2 F5 89.80(7) . 6_755 ?
F4 Sb2 F5 89.80(7) 7_575 6_755 ?
F5 Sb2 F5 179.44(19) . 6_755 ?
O1 Cu1 O1 77.58(14) 5_676 . ?
O1 Cu1 N1 97.61(10) 5_676 3_656 ?
O1 Cu1 N1 169.78(12) . 3_656 ?
O1 Cu1 N1 169.78(12) 5_676 . ?
O1 Cu1 N1 97.61(10) . . ?
N1 Cu1 N1 88.51(15) 3_656 . ?
O1 Cu1 Cu1 38.79(7) 5_676 5_676 ?
O1 Cu1 Cu1 38.79(7) . 5_676 ?
N1 Cu1 Cu1 135.75(8) 3_656 5_676 ?
N1 Cu1 Cu1 135.75(8) . 5_676 ?
Cu1 O1 Cu1 102.42(14) . 5_676 ?
Cu1 O1 H1 128.8 . . ?
Cu1 O1 H1 128.8 5_676 . ?
C4 N1 C1 110.8(2) . . ?
C4 N1 C2 110.6(3) . . ?
C1 N1 C2 111.1(2) . . ?
C4 N1 Cu1 110.21(19) . . ?
C1 N1 Cu1 105.48(18) . . ?
C2 N1 Cu1 108.47(18) . . ?
N1 C1 C1 109.37(19) . 3_656 ?
N1 C1 H1A 109.8 . . ?
C1 C1 H1A 109.8 3_656 . ?
N1 C1 H1B 109.8 . . ?
C1 C1 H1B 109.8 3_656 . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 115.8(3) . . ?
N1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 113.2(3) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 O2 C6 94.6(11) . . ?
O2 C6 C7 113.2(13) . . ?
C8 C7 C6 101.0(12) . . ?
C9 C8 C7 103.0(13) . . ?
O2 C9 C8 111.2(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C1 -157.6(3) . . . 3_656 ?
C2 N1 C1 C1 79.0(3) . . . 3_656 ?
Cu1 N1 C1 C1 -38.4(3) . . . 3_656 ?
C4 N1 C2 C3 -58.0(4) . . . . ?
C1 N1 C2 C3 65.5(3) . . . . ?
Cu1 N1 C2 C3 -179.0(2) . . . . ?
C1 N1 C4 C5 72.7(3) . . . . ?
C2 N1 C4 C5 -163.6(3) . . . . ?
Cu1 N1 C4 C5 -43.7(3) . . . . ?
C9 O2 C6 C7 37.1(11) . . . . ?
O2 C6 C7 C8 -20.6(10) . . . . ?
C6 C7 C8 C9 -5.6(9) . . . . ?
C6 O2 C9 C8 -40.6(12) . . . . ?
C7 C8 C9 O2 31.0(11) . . . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.238


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
