#------------------------------------------------------------------------------
#$Date: 2020-01-24 01:50:48 +0200 (Fri, 24 Jan 2020) $
#$Revision: 247152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/40/4134017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134017
loop_
_publ_author_name
'Carsch, Kurtis M.'
'Lukens, James T.'
'DiMucci, Ida M.'
'Iovan, Diana A.'
'Zheng, Shao-Liang'
'Lancaster, Kyle M.'
'Betley, Theodore A.'
_publ_section_title
;
 Electronic Structures and Reactivity Profiles of Aryl Nitrenoid-Bridged
 Dicopper Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09616
_journal_year                    2020
_chemical_formula_sum            'C77 H67 Cu2 F6 N5 O'
_chemical_formula_weight         1319.43
_chemical_name_systematic        (Mesdmx)Cu2(3,5-CF3C6H3)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.5650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7718(17)
_cell_length_b                   21.0479(14)
_cell_length_c                   17.5589(12)
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.85
_cell_measurement_theta_min      2.23
_cell_volume                     8052.9(10)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63497
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        14.258
_diffrn_reflns_theta_max         14.258
_diffrn_reflns_theta_min         0.782
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+5.9597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5465
_reflns_number_total             7108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b09616_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4134017
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.46619(2) 0.28669(2) 0.30098(2) 0.03065(10) Uani 1 1 d . . . . .
O1 O 0.5000 0.50692(10) 0.2500 0.0363(5) Uani 1 2 d S T P . .
N1 N 0.38421(8) 0.32129(9) 0.24687(11) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.48944(8) 0.35304(9) 0.38314(11) 0.0307(4) Uani 1 1 d . . . . .
N3 N 0.5000 0.23318(12) 0.2500 0.0310(6) Uani 1 2 d S T P . .
C1 C 0.41943(10) 0.43123(11) 0.28400(14) 0.0304(5) Uani 1 1 d . . . . .
C2 C 0.37729(10) 0.38694(11) 0.23148(14) 0.0334(5) Uani 1 1 d . . . . .
C3 C 0.32034(11) 0.39707(12) 0.16241(14) 0.0367(6) Uani 1 1 d . . . . .
H3 H 0.3041 0.4367 0.1374 0.044 Uiso 1 1 calc R U . . .
C4 C 0.29334(11) 0.33796(12) 0.13897(15) 0.0408(6) Uani 1 1 d . . . . .
H4 H 0.2547 0.3295 0.0950 0.049 Uiso 1 1 calc R U . . .
C5 C 0.33374(10) 0.29249(11) 0.19237(15) 0.0351(5) Uani 1 1 d . . . . .
C6 C 0.47069(10) 0.41568(11) 0.35707(14) 0.0328(5) Uani 1 1 d . . . . .
C7 C 0.50627(11) 0.45731(12) 0.42270(15) 0.0373(6) Uani 1 1 d . . . . .
H7 H 0.5040 0.5024 0.4218 0.045 Uiso 1 1 calc R U . . .
C8 C 0.54407(11) 0.42094(11) 0.48701(15) 0.0378(6) Uani 1 1 d . . . . .
H8 H 0.5726 0.4360 0.5391 0.045 Uiso 1 1 calc R U . . .
C9 C 0.53291(10) 0.35610(11) 0.46182(14) 0.0325(5) Uani 1 1 d . . . . .
C10 C 0.32751(10) 0.22214(11) 0.20050(15) 0.0352(6) Uani 1 1 d . . . . .
C11 C 0.33880(10) 0.17942(12) 0.14608(15) 0.0371(6) Uani 1 1 d . . . . .
C12 C 0.33736(11) 0.11394(12) 0.15965(17) 0.0429(6) Uani 1 1 d . . . . .
H12 H 0.3447 0.0851 0.1230 0.051 Uiso 1 1 calc R U . . .
C13 C 0.32532(12) 0.09001(13) 0.22617(18) 0.0475(7) Uani 1 1 d . . . . .
C14 C 0.31391(11) 0.13281(13) 0.27819(17) 0.0465(7) Uani 1 1 d . . . . .
H14 H 0.3053 0.1169 0.3230 0.056 Uiso 1 1 calc R U . . .
C15 C 0.31455(11) 0.19880(12) 0.26725(15) 0.0401(6) Uani 1 1 d . . . . .
C16 C 0.32437(15) 0.01871(14) 0.2396(2) 0.0658(9) Uani 1 1 d . . . . .
H16A H 0.2851 0.0012 0.2011 0.099 Uiso 1 1 calc R U . . .
H16B H 0.3295 0.0103 0.2969 0.099 Uiso 1 1 calc R U . . .
H16C H 0.3579 -0.0014 0.2294 0.099 Uiso 1 1 calc R U . . .
C17 C 0.35178(12) 0.20412(12) 0.07441(16) 0.0435(6) Uani 1 1 d . . . . .
H17A H 0.3160 0.2276 0.0363 0.065 Uiso 1 1 calc R U . . .
H17B H 0.3604 0.1684 0.0449 0.065 Uiso 1 1 calc R U . . .
H17C H 0.3874 0.2325 0.0953 0.065 Uiso 1 1 calc R U . . .
C18 C 0.29871(12) 0.24294(14) 0.32368(16) 0.0494(7) Uani 1 1 d . . . . .
H18A H 0.3251 0.2806 0.3357 0.074 Uiso 1 1 calc R U . . .
H18B H 0.3051 0.2209 0.3757 0.074 Uiso 1 1 calc R U . . .
H18C H 0.2556 0.2559 0.2962 0.074 Uiso 1 1 calc R U . . .
C19 C 0.56075(10) 0.29938(11) 0.51282(14) 0.0328(5) Uani 1 1 d . . . . .
C20 C 0.52430(11) 0.24785(12) 0.51788(14) 0.0366(6) Uani 1 1 d . . . . .
C21 C 0.55222(12) 0.19688(12) 0.57009(16) 0.0399(6) Uani 1 1 d . . . . .
H21 H 0.5276 0.1620 0.5723 0.048 Uiso 1 1 calc R U . . .
C22 C 0.61522(12) 0.19533(12) 0.61929(16) 0.0423(6) Uani 1 1 d . . . . .
C23 C 0.65028(11) 0.24704(11) 0.61391(15) 0.0378(6) Uani 1 1 d . . . . .
H23 H 0.6930 0.2472 0.6477 0.045 Uiso 1 1 calc R U . . .
C24 C 0.62517(11) 0.29840(11) 0.56103(14) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.45449(11) 0.24646(13) 0.47204(16) 0.0415(6) Uani 1 1 d . . . . .
H25A H 0.4383 0.2897 0.4682 0.062 Uiso 1 1 calc R U . . .
H25B H 0.4369 0.2195 0.5025 0.062 Uiso 1 1 calc R U . . .
H25C H 0.4435 0.2293 0.4160 0.062 Uiso 1 1 calc R U . . .
C26 C 0.64411(14) 0.13947(14) 0.6751(2) 0.0595(8) Uani 1 1 d . . . . .
H26A H 0.6770 0.1219 0.6611 0.089 Uiso 1 1 calc R U . . .
H26B H 0.6129 0.1068 0.6673 0.089 Uiso 1 1 calc R U . . .
H26C H 0.6612 0.1535 0.7332 0.089 Uiso 1 1 calc R U . . .
C27 C 0.66786(11) 0.34886(12) 0.55371(15) 0.0389(6) Uani 1 1 d . . . . .
H27A H 0.6544 0.3618 0.4955 0.058 Uiso 1 1 calc R U . . .
H27B H 0.7097 0.3318 0.5734 0.058 Uiso 1 1 calc R U . . .
H27C H 0.6673 0.3857 0.5875 0.058 Uiso 1 1 calc R U . . .
C28 C 0.40721(10) 0.50133(11) 0.26692(14) 0.0345(6) Uani 1 1 d . . . . .
C29 C 0.35478(11) 0.53044(12) 0.26787(14) 0.0390(6) Uani 1 1 d . . . . .
H29 H 0.3232 0.5053 0.2729 0.047 Uiso 1 1 calc R U . . .
C30 C 0.34851(12) 0.59658(12) 0.26145(15) 0.0434(6) Uani 1 1 d . . . . .
H30 H 0.3123 0.6161 0.2609 0.052 Uiso 1 1 calc R U . . .
C31 C 0.39477(12) 0.63347(12) 0.25588(15) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.3904 0.6784 0.2536 0.051 Uiso 1 1 calc R U . . .
C32 C 0.44811(11) 0.60646(11) 0.25343(14) 0.0374(6) Uani 1 1 d . . . . .
C33 C 0.45183(11) 0.54029(11) 0.25677(14) 0.0344(5) Uani 1 1 d . . . . .
C34 C 0.5000 0.64741(16) 0.2500 0.0442(9) Uani 1 2 d S T P . .
C35 C 0.52481(16) 0.68969(15) 0.3291(2) 0.0650(9) Uani 1 1 d . . . . .
H35A H 0.4918 0.7172 0.3301 0.098 Uiso 1 1 calc R U . . .
H35B H 0.5586 0.7160 0.3284 0.098 Uiso 1 1 calc R U . . .
H35C H 0.5396 0.6626 0.3786 0.098 Uiso 1 1 calc R U . . .
C36 C 0.5000 0.16639(15) 0.2500 0.0319(7) Uani 1 2 d S T P . .
C37 C 0.49869(10) 0.13206(11) 0.18075(14) 0.0354(5) Uani 1 1 d . . . . .
H37 H 0.4983 0.1543 0.1334 0.042 Uiso 1 1 calc R U . . .
C38 C 0.49793(11) 0.06597(12) 0.18050(15) 0.0398(6) Uani 1 1 d . . . . .
C39 C 0.5000 0.03232(17) 0.2500 0.0438(9) Uani 1 2 d S T P . .
H39 H 0.5000 -0.0128 0.2500 0.053 Uiso 1 2 calc R U P . .
C40 C 0.49364(15) 0.03163(13) 0.10384(19) 0.0547(8) Uani 1 1 d D . . . .
F1 F 0.53112(12) 0.05591(10) 0.07070(14) 0.0832(8) Uani 0.952(3) 1 d D . P A 1
F2 F 0.43735(10) 0.03555(11) 0.04273(12) 0.0848(8) Uani 0.952(3) 1 d D . P A 1
F3 F 0.50765(12) -0.03006(8) 0.11635(12) 0.0778(7) Uani 0.952(3) 1 d D . P A 1
F1' F 0.4748(19) 0.0653(16) 0.0344(16) 0.0832(8) Uani 0.048(3) 1 d D . P A 2
F2' F 0.4564(15) -0.0187(14) 0.089(2) 0.0848(8) Uani 0.048(3) 1 d D . P A 2
F3' F 0.5503(9) 0.0127(17) 0.116(2) 0.0778(7) Uani 0.048(3) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2470 0.4710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Cu1 N2 140.33(7) . .
N3 Cu1 N1 123.29(6) . .
N2 Cu1 N1 91.49(8) . .
N3 Cu1 Cu1 38.38(7) . 2_655
N2 Cu1 Cu1 114.01(6) . 2_655
N1 Cu1 Cu1 113.73(6) . 2_655
C33 O1 C33 119.2(3) . 2_655
C5 N1 C2 107.71(18) . .
C5 N1 Cu1 128.09(16) . .
C2 N1 Cu1 118.79(15) . .
C9 N2 C6 107.45(18) . .
C9 N2 Cu1 132.22(16) . .
C6 N2 Cu1 118.51(14) . .
C36 N3 Cu1 128.38(7) . .
C36 N3 Cu1 128.38(7) . 2_655
Cu1 N3 Cu1 103.25(13) . 2_655
C2 C1 C6 124.9(2) . .
C2 C1 C28 119.11(19) . .
C6 C1 C28 115.80(19) . .
N1 C2 C1 121.8(2) . .
N1 C2 C3 108.0(2) . .
C1 C2 C3 129.9(2) . .
C4 C3 C2 106.7(2) . .
C4 C3 H3 126.6 . .
C2 C3 H3 126.6 . .
C3 C4 C5 107.5(2) . .
C3 C4 H4 126.3 . .
C5 C4 H4 126.3 . .
N1 C5 C4 110.1(2) . .
N1 C5 C10 118.1(2) . .
C4 C5 C10 131.6(2) . .
N2 C6 C1 124.0(2) . .
N2 C6 C7 107.72(19) . .
C1 C6 C7 127.6(2) . .
C8 C7 C6 107.8(2) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
C7 C8 C9 107.5(2) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N2 C9 C8 109.4(2) . .
N2 C9 C19 123.5(2) . .
C8 C9 C19 127.0(2) . .
C11 C10 C15 120.2(2) . .
C11 C10 C5 120.7(2) . .
C15 C10 C5 119.0(2) . .
C12 C11 C10 119.1(2) . .
C12 C11 C17 120.6(2) . .
C10 C11 C17 120.3(2) . .
C11 C12 C13 121.5(3) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 118.3(2) . .
C14 C13 C16 121.4(3) . .
C12 C13 C16 120.3(3) . .
C13 C14 C15 122.5(3) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C10 118.4(2) . .
C14 C15 C18 120.0(2) . .
C10 C15 C18 121.6(2) . .
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 . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 119.5(2) . .
C20 C19 C9 121.3(2) . .
C24 C19 C9 119.1(2) . .
C21 C20 C19 119.3(2) . .
C21 C20 C25 117.6(2) . .
C19 C20 C25 123.1(2) . .
C20 C21 C22 122.3(2) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 117.4(2) . .
C23 C22 C26 121.5(2) . .
C21 C22 C26 121.1(2) . .
C24 C23 C22 122.8(2) . .
C24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
C23 C24 C19 118.7(2) . .
C23 C24 C27 118.6(2) . .
C19 C24 C27 122.6(2) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 117.9(2) . .
C29 C28 C1 121.9(2) . .
C33 C28 C1 120.0(2) . .
C28 C29 C30 120.2(2) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 120.2(2) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 121.9(2) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C33 C32 C31 116.4(2) . .
C33 C32 C34 121.8(2) . .
C31 C32 C34 121.7(2) . .
O1 C33 C32 122.8(2) . .
O1 C33 C28 113.9(2) . .
C32 C33 C28 123.3(2) . .
C32 C34 C32 111.2(3) 2_655 .
C32 C34 C35 109.57(15) 2_655 .
C32 C34 C35 108.21(15) . .
C32 C34 C35 108.21(15) 2_655 2_655
C32 C34 C35 109.57(15) . 2_655
C35 C34 C35 110.1(3) . 2_655
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C37 118.1(3) . 2_655
C37 C36 N3 120.97(15) . .
C37 C36 N3 120.97(15) 2_655 .
C38 C37 C36 120.9(2) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.6(2) . .
C37 C38 C40 118.8(2) . .
C39 C38 C40 120.5(2) . .
C38 C39 C38 119.0(3) . 2_655
C38 C39 H39 120.5 . .
C38 C39 H39 120.5 2_655 .
F1' C40 F2' 107.1(18) . .
F1' C40 F3' 104.5(18) . .
F2' C40 F3' 110.1(18) . .
F3 C40 F2 107.1(2) . .
F3 C40 F1 106.0(3) . .
F2 C40 F1 104.6(3) . .
F1' C40 C38 116.5(17) . .
F3 C40 C38 113.5(2) . .
F2' C40 C38 110.8(16) . .
F3' C40 C38 107.6(16) . .
F2 C40 C38 112.2(2) . .
F1 C40 C38 112.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.8141(17) .
Cu1 N2 1.9234(18) .
Cu1 N1 1.9366(18) .
Cu1 Cu1 2.8443(6) 2_655
O1 C33 1.388(3) .
O1 C33 1.388(3) 2_655
N1 C5 1.343(3) .
N1 C2 1.405(3) .
N2 C9 1.356(3) .
N2 C6 1.408(3) .
N3 C36 1.406(4) .
N3 Cu1 1.8141(17) 2_655
C1 C2 1.409(3) .
C1 C6 1.410(3) .
C1 C28 1.510(3) .
C2 C3 1.427(3) .
C3 C4 1.385(3) .
C3 H3 0.9500 .
C4 C5 1.413(3) .
C4 H4 0.9500 .
C5 C10 1.501(3) .
C6 C7 1.425(3) .
C7 C8 1.363(3) .
C7 H7 0.9500 .
C8 C9 1.426(3) .
C8 H8 0.9500 .
C9 C19 1.480(3) .
C10 C11 1.414(4) .
C10 C15 1.414(4) .
C11 C12 1.401(4) .
C11 C17 1.503(4) .
C12 C13 1.403(4) .
C12 H12 0.9500 .
C13 C14 1.385(4) .
C13 C16 1.521(4) .
C14 C15 1.403(4) .
C14 H14 0.9500 .
C15 C18 1.512(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.413(3) .
C19 C24 1.423(3) .
C20 C21 1.395(3) .
C20 C25 1.528(3) .
C21 C22 1.398(3) .
C21 H21 0.9500 .
C22 C23 1.397(4) .
C22 C26 1.509(4) .
C23 C24 1.394(3) .
C23 H23 0.9500 .
C24 C27 1.509(3) .
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 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.395(3) .
C28 C33 1.407(3) .
C29 C30 1.400(4) .
C29 H29 0.9500 .
C30 C31 1.381(4) .
C30 H30 0.9500 .
C31 C32 1.406(4) .
C31 H31 0.9500 .
C32 C33 1.395(3) .
C32 C34 1.526(3) .
C34 C32 1.526(3) 2_655
C34 C35 1.553(4) .
C34 C35 1.553(4) 2_655
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.404(3) .
C36 C37 1.404(3) 2_655
C37 C38 1.391(3) .
C37 H37 0.9500 .
C38 C39 1.395(3) .
C38 C40 1.495(4) .
C39 C38 1.395(3) 2_655
C39 H39 0.9500 .
C40 F1' 1.323(15) .
C40 F3 1.337(3) .
C40 F2' 1.338(14) .
C40 F3' 1.338(14) .
C40 F2 1.342(3) .
C40 F1 1.345(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_4
N2 Cu1 N3 C36 119.73(11) . .
N1 Cu1 N3 C36 -93.09(8) . .
Cu1 Cu1 N3 C36 179.998(1) 2_655 .
N2 Cu1 N3 Cu1 -60.27(11) . 2_655
N1 Cu1 N3 Cu1 86.92(8) . 2_655
C5 N1 C2 C1 173.0(2) . .
Cu1 N1 C2 C1 -30.9(3) . .
C5 N1 C2 C3 -1.8(3) . .
Cu1 N1 C2 C3 154.31(16) . .
C6 C1 C2 N1 -2.0(4) . .
C28 C1 C2 N1 -176.3(2) . .
C6 C1 C2 C3 171.5(2) . .
C28 C1 C2 C3 -2.8(4) . .
N1 C2 C3 C4 1.6(3) . .
C1 C2 C3 C4 -172.6(3) . .
C2 C3 C4 C5 -0.8(3) . .
C2 N1 C5 C4 1.3(3) . .
Cu1 N1 C5 C4 -151.86(18) . .
C2 N1 C5 C10 -175.0(2) . .
Cu1 N1 C5 C10 31.8(3) . .
C3 C4 C5 N1 -0.4(3) . .
C3 C4 C5 C10 175.4(3) . .
C9 N2 C6 C1 -169.5(2) . .
Cu1 N2 C6 C1 24.0(3) . .
C9 N2 C6 C7 1.9(3) . .
Cu1 N2 C6 C7 -164.63(16) . .
C2 C1 C6 N2 5.8(4) . .
C28 C1 C6 N2 -179.7(2) . .
C2 C1 C6 C7 -163.8(2) . .
C28 C1 C6 C7 10.7(4) . .
N2 C6 C7 C8 -1.5(3) . .
C1 C6 C7 C8 169.4(2) . .
C6 C7 C8 C9 0.6(3) . .
C6 N2 C9 C8 -1.5(3) . .
Cu1 N2 C9 C8 162.40(17) . .
C6 N2 C9 C19 175.5(2) . .
Cu1 N2 C9 C19 -20.6(3) . .
C7 C8 C9 N2 0.6(3) . .
C7 C8 C9 C19 -176.3(2) . .
N1 C5 C10 C11 -103.0(3) . .
C4 C5 C10 C11 81.5(3) . .
N1 C5 C10 C15 72.4(3) . .
C4 C5 C10 C15 -103.1(3) . .
C15 C10 C11 C12 -0.4(3) . .
C5 C10 C11 C12 174.9(2) . .
C15 C10 C11 C17 179.2(2) . .
C5 C10 C11 C17 -5.4(3) . .
C10 C11 C12 C13 -0.4(3) . .
C17 C11 C12 C13 180.0(2) . .
C11 C12 C13 C14 0.9(4) . .
C11 C12 C13 C16 -179.7(2) . .
C12 C13 C14 C15 -0.6(4) . .
C16 C13 C14 C15 179.9(2) . .
C13 C14 C15 C10 -0.1(4) . .
C13 C14 C15 C18 177.1(2) . .
C11 C10 C15 C14 0.7(3) . .
C5 C10 C15 C14 -174.8(2) . .
C11 C10 C15 C18 -176.5(2) . .
C5 C10 C15 C18 8.1(3) . .
N2 C9 C19 C20 -45.8(3) . .
C8 C9 C19 C20 130.7(3) . .
N2 C9 C19 C24 137.5(2) . .
C8 C9 C19 C24 -46.0(4) . .
C24 C19 C20 C21 0.0(3) . .
C9 C19 C20 C21 -176.7(2) . .
C24 C19 C20 C25 176.6(2) . .
C9 C19 C20 C25 0.0(4) . .
C19 C20 C21 C22 1.3(4) . .
C25 C20 C21 C22 -175.5(2) . .
C20 C21 C22 C23 -0.7(4) . .
C20 C21 C22 C26 -179.9(3) . .
C21 C22 C23 C24 -1.2(4) . .
C26 C22 C23 C24 178.0(3) . .
C22 C23 C24 C19 2.5(4) . .
C22 C23 C24 C27 -174.2(2) . .
C20 C19 C24 C23 -1.8(3) . .
C9 C19 C24 C23 175.0(2) . .
C20 C19 C24 C27 174.8(2) . .
C9 C19 C24 C27 -8.5(3) . .
C2 C1 C28 C29 60.7(3) . .
C6 C1 C28 C29 -114.1(2) . .
C2 C1 C28 C33 -125.0(2) . .
C6 C1 C28 C33 60.2(3) . .
C33 C28 C29 C30 -1.9(3) . .
C1 C28 C29 C30 172.5(2) . .
C28 C29 C30 C31 -1.4(4) . .
C29 C30 C31 C32 2.3(4) . .
C30 C31 C32 C33 0.1(3) . .
C30 C31 C32 C34 -178.1(2) . .
C33 O1 C33 C32 2.90(16) 2_655 .
C33 O1 C33 C28 -177.3(2) 2_655 .
C31 C32 C33 O1 176.10(19) . .
C34 C32 C33 O1 -5.7(3) . .
C31 C32 C33 C28 -3.6(3) . .
C34 C32 C33 C28 174.55(18) . .
C29 C28 C33 O1 -175.19(18) . .
C1 C28 C33 O1 10.3(3) . .
C29 C28 C33 C32 4.6(3) . .
C1 C28 C33 C32 -170.0(2) . .
C33 C32 C34 C32 2.73(15) . 2_655
C31 C32 C34 C32 -179.2(2) . 2_655
C33 C32 C34 C35 -117.7(3) . .
C31 C32 C34 C35 60.4(3) . .
C33 C32 C34 C35 122.3(3) . 2_655
C31 C32 C34 C35 -59.6(3) . 2_655
Cu1 N3 C36 C37 147.44(11) . .
Cu1 N3 C36 C37 -32.56(11) 2_655 .
Cu1 N3 C36 C37 -32.56(11) . 2_655
Cu1 N3 C36 C37 147.44(11) 2_655 2_655
C37 C36 C37 C38 0.80(16) 2_655 .
N3 C36 C37 C38 -179.20(16) . .
C36 C37 C38 C39 -1.6(3) . .
C36 C37 C38 C40 177.2(2) . .
C37 C38 C39 C38 0.80(17) . 2_655
C40 C38 C39 C38 -178.0(3) . 2_655
C37 C38 C40 F1' -17(2) . .
C39 C38 C40 F1' 162(2) . .
C37 C38 C40 F3 165.1(3) . .
C39 C38 C40 F3 -16.0(4) . .
C37 C38 C40 F2' -140.0(19) . .
C39 C38 C40 F2' 38.8(19) . .
C37 C38 C40 F3' 99.6(18) . .
C39 C38 C40 F3' -81.5(18) . .
C37 C38 C40 F2 -73.3(3) . .
C39 C38 C40 F2 105.6(3) . .
C37 C38 C40 F1 44.5(4) . .
C39 C38 C40 F1 -136.6(2) . .
