# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1006169'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H36 Cu2 N18 O6, 2(N O3), 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C50 H54 Cu2 N22 O16'
_chemical_formula_weight         1346.22

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'
Cu Cu -1.9646 0.5888 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn '
_symmetry_space_group_name_H-M   'P 21/n  '

loop_
_symmetry_equiv_pos_as_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                   15.9034(16)
_cell_length_b                   9.5088(9)
_cell_length_c                   19.1598(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.895(7)
_cell_angle_gamma                90
_cell_volume                     2869.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    6934
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      66.99

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1386
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22902
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         67.91
_reflns_number_total             5051
_reflns_number_gt                4256
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0455P)²+4.0913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5051
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47109(2) 0.66512(4) 0.433392(19) 0.01844(12) Uani 1 1 d . . .
O1 O 0.52122(11) 0.8160(2) 0.36484(10) 0.0261(4) Uani 1 1 d . . .
O2 O 0.39491(12) 0.9034(2) 0.33751(11) 0.0327(5) Uani 1 1 d . . .
O3 O 0.50019(12) 0.9874(2) 0.29008(11) 0.0327(5) Uani 1 1 d . . .
N1 N 0.36082(13) 0.6097(2) 0.37283(11) 0.0202(5) Uani 1 1 d . . .
N2 N 0.39010(13) 0.7732(2) 0.48436(11) 0.0192(5) Uani 1 1 d . . .
N3 N 0.39493(13) 0.8557(2) 0.54008(11) 0.0208(5) Uani 1 1 d . . .
N4 N 0.31487(13) 0.8951(2) 0.54442(11) 0.0198(5) Uani 1 1 d . . .
N5 N 0.58070(13) 0.7027(2) 0.50041(11) 0.0206(5) Uani 1 1 d . . .
N6 N 0.54518(13) 0.5143(2) 0.40147(11) 0.0206(5) Uani 1 1 d . . .
N7 N 0.53592(14) 0.4151(2) 0.35324(12) 0.0231(5) Uani 1 1 d . . .
N8 N 0.61414(13) 0.3672(2) 0.34951(12) 0.0210(5) Uani 1 1 d . . .
N9 N 0.47111(13) 0.9038(2) 0.33033(11) 0.0208(5) Uani 1 1 d . . .
C1 C 0.25888(16) 0.8395(3) 0.49243(13) 0.0204(5) Uani 1 1 d . . .
H1 H 0.1991 0.8521 0.4844 0.025 Uiso 1 1 calc R . .
C2 C 0.30788(16) 0.7606(3) 0.45390(13) 0.0195(5) Uani 1 1 d . . .
C3 C 0.29069(16) 0.6724(3) 0.39154(13) 0.0202(5) Uani 1 1 d . . .
C4 C 0.21068(16) 0.6547(3) 0.35398(14) 0.0235(6) Uani 1 1 d . . .
H4 H 0.1626 0.6986 0.3691 0.028 Uiso 1 1 calc R . .
C5 C 0.20191(17) 0.5716(3) 0.29382(15) 0.0275(6) Uani 1 1 d . . .
H5 H 0.1478 0.5577 0.2669 0.033 Uiso 1 1 calc R . .
C6 C 0.27336(17) 0.5094(3) 0.27383(15) 0.0280(6) Uani 1 1 d . . .
H6 H 0.2690 0.4527 0.2327 0.034 Uiso 1 1 calc R . .
C7 C 0.35150(17) 0.5306(3) 0.31438(14) 0.0258(6) Uani 1 1 d . . .
H7 H 0.4003 0.4874 0.3002 0.031 Uiso 1 1 calc R . .
C8 C 0.29597(17) 0.9816(3) 0.60430(14) 0.0219(6) Uani 1 1 d . . .
H8A H 0.2618 1.0641 0.5862 0.026 Uiso 1 1 calc R . .
H8B H 0.3498 1.0166 0.6306 0.026 Uiso 1 1 calc R . .
C9 C 0.24818(16) 0.8997(3) 0.65365(14) 0.0214(6) Uani 1 1 d . . .
C10 C 0.16297(17) 0.9330(3) 0.65632(15) 0.0276(6) Uani 1 1 d . . .
H10 H 0.1362 1.0031 0.6256 0.033 Uiso 1 1 calc R . .
C11 C 0.11687(19) 0.8659(3) 0.70287(17) 0.0349(7) Uani 1 1 d . . .
H11 H 0.0592 0.8906 0.7039 0.042 Uiso 1 1 calc R . .
C12 C 0.1541(2) 0.7642(4) 0.74732(17) 0.0379(7) Uani 1 1 d . . .
H12 H 0.1228 0.7183 0.7794 0.045 Uiso 1 1 calc R . .
C13 C 0.2379(2) 0.7291(3) 0.74488(16) 0.0335(7) Uani 1 1 d . . .
H13 H 0.2636 0.6583 0.7757 0.040 Uiso 1 1 calc R . .
C14 C 0.28575(17) 0.7941(3) 0.69871(14) 0.0228(6) Uani 1 1 d . . .
C15 C 0.62284(17) 0.2505(3) 0.29954(14) 0.0242(6) Uani 1 1 d . . .
H15A H 0.6001 0.2810 0.2512 0.029 Uiso 1 1 calc R . .
H15B H 0.5889 0.1691 0.3117 0.029 Uiso 1 1 calc R . .
C16 C 0.67338(16) 0.4334(3) 0.39440(14) 0.0209(5) Uani 1 1 d . . .
H16 H 0.7329 0.4177 0.4011 0.025 Uiso 1 1 calc R . .
C17 C 0.62855(16) 0.5288(3) 0.42849(14) 0.0197(5) Uani 1 1 d . . .
C18 C 0.64918(16) 0.6319(3) 0.48455(14) 0.0197(5) Uani 1 1 d . . .
C19 C 0.73059(17) 0.6554(3) 0.51854(15) 0.0265(6) Uani 1 1 d . . .
H19 H 0.7775 0.6042 0.5059 0.032 Uiso 1 1 calc R . .
C20 C 0.74187(17) 0.7556(3) 0.57147(16) 0.0310(7) Uani 1 1 d . . .
H20 H 0.7968 0.7737 0.5961 0.037 Uiso 1 1 calc R . .
C21 C 0.67218(18) 0.8287(3) 0.58801(15) 0.0287(6) Uani 1 1 d . . .
H21 H 0.6787 0.8983 0.6240 0.034 Uiso 1 1 calc R . .
C22 C 0.59288(17) 0.7997(3) 0.55174(15) 0.0254(6) Uani 1 1 d . . .
H22 H 0.5453 0.8503 0.5635 0.030 Uiso 1 1 calc R . .
N10 N 0.06543(17) 0.9295(3) 0.37233(17) 0.0434(7) Uani 1 1 d . . .
O4 O 0.11392(19) 1.0217(3) 0.36348(16) 0.0715(9) Uani 1 1 d . . .
O5 O 0.05753(19) 0.8879(5) 0.43081(19) 0.1063(16) Uani 1 1 d . . .
O6 O 0.0277(2) 0.8705(3) 0.3192(2) 0.0918(12) Uani 1 1 d . . .
O7 O 0.89376(17) 0.8567(3) 0.48056(15) 0.0602(7) Uani 1 1 d . . .
O8 O 0.64670(12) 0.9044(2) 0.02768(12) 0.0351(5) Uani 1 1 d . . .
N11 N 0.53970(15) 0.9395(3) 0.09322(13) 0.0314(6) Uani 1 1 d . . .
C23 C 0.57720(17) 0.8731(3) 0.04569(16) 0.0305(7) Uani 1 1 d . . .
H23 H 0.5484 0.7942 0.0232 0.037 Uiso 1 1 calc R . .
C24 C 0.5791(2) 1.0600(4) 0.1318(2) 0.0462(8) Uani 1 1 d . . .
H24A H 0.6036 1.0305 0.1792 0.069 Uiso 1 1 calc R . .
H24B H 0.5362 1.1328 0.1351 0.069 Uiso 1 1 calc R . .
H24C H 0.6240 1.0978 0.1069 0.069 Uiso 1 1 calc R . .
C25 C 0.45889(19) 0.8921(4) 0.11240(19) 0.0448(9) Uani 1 1 d . . .
H25A H 0.4409 0.8063 0.0862 0.067 Uiso 1 1 calc R . .
H25B H 0.4160 0.9656 0.1009 0.067 Uiso 1 1 calc R . .
H25C H 0.4653 0.8726 0.1631 0.067 Uiso 1 1 calc R . .


_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 N2 2.004(2) . ?
Cu1 N6 2.004(2) . ?
Cu1 N1 2.035(2) . ?
Cu1 N5 2.049(2) . ?
Cu1 O1 2.1693(19) . ?
O1 N9 1.275(3) . ?
O2 N9 1.238(3) . ?
O3 N9 1.240(3) . ?
N1 C7 1.340(3) . ?
N1 C3 1.356(3) . ?
N2 N3 1.319(3) . ?
N2 C2 1.362(3) . ?
N3 N4 1.341(3) . ?
N4 C1 1.350(3) . ?
N4 C8 1.475(3) . ?
N5 C22 1.343(4) . ?
N5 C18 1.350(3) . ?
N6 N7 1.315(3) . ?
N6 C17 1.362(3) . ?
N7 N8 1.336(3) . ?
N8 C16 1.342(3) . ?
N8 C15 1.484(3) . ?
C1 C2 1.368(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.455(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.509(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.400(4) . ?
C9 C14 1.403(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(4) 3_666 ?
C15 C14 1.510(4) 3_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.458(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N10 O4 1.195(4) . ?
N10 O5 1.211(4) . ?
N10 O6 1.241(4) . ?
O8 C23 1.239(3) . ?
N11 C23 1.317(4) . ?
N11 C25 1.456(4) . ?
N11 C24 1.458(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N2 Cu1 N6 163.75(9) . . ?
N2 Cu1 N1 81.35(9) . . ?
N6 Cu1 N1 97.89(9) . . ?
N2 Cu1 N5 98.84(9) . . ?
N6 Cu1 N5 80.26(9) . . ?
N1 Cu1 N5 174.08(9) . . ?
N2 Cu1 O1 105.67(8) . . ?
N6 Cu1 O1 90.45(8) . . ?
N1 Cu1 O1 100.70(8) . . ?
N5 Cu1 O1 84.97(8) . . ?
N9 O1 Cu1 119.46(15) . . ?
C7 N1 C3 117.9(2) . . ?
C7 N1 Cu1 127.57(18) . . ?
C3 N1 Cu1 114.27(17) . . ?
N3 N2 C2 110.2(2) . . ?
N3 N2 Cu1 136.88(17) . . ?
C2 N2 Cu1 112.92(17) . . ?
N2 N3 N4 105.4(2) . . ?
N3 N4 C1 112.4(2) . . ?
N3 N4 C8 120.0(2) . . ?
C1 N4 C8 127.5(2) . . ?
C22 N5 C18 117.9(2) . . ?
C22 N5 Cu1 127.11(18) . . ?
C18 N5 Cu1 114.53(17) . . ?
N7 N6 C17 110.4(2) . . ?
N7 N6 Cu1 135.58(17) . . ?
C17 N6 Cu1 113.21(17) . . ?
N6 N7 N8 105.5(2) . . ?
N7 N8 C16 112.5(2) . . ?
N7 N8 C15 117.3(2) . . ?
C16 N8 C15 130.1(2) . . ?
O2 N9 O3 121.7(2) . . ?
O2 N9 O1 119.5(2) . . ?
O3 N9 O1 118.8(2) . . ?
N4 C1 C2 104.3(2) . . ?
N4 C1 H1 127.9 . . ?
C2 C1 H1 127.9 . . ?
N2 C2 C1 107.7(2) . . ?
N2 C2 C3 117.6(2) . . ?
C1 C2 C3 134.6(2) . . ?
N1 C3 C4 122.7(2) . . ?
N1 C3 C2 113.7(2) . . ?
C4 C3 C2 123.6(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N1 C7 C6 122.5(3) . . ?
N1 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N4 C8 C9 111.9(2) . . ?
N4 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C14 118.2(3) . . ?
C10 C9 C8 118.7(2) . . ?
C14 C9 C8 123.1(2) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 122.0(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 119.1(3) . . ?
C13 C14 C15 118.1(3) . 3_666 ?
C9 C14 C15 122.8(2) . 3_666 ?
N8 C15 C14 111.7(2) . 3_666 ?
N8 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 3_666 . ?
N8 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 3_666 . ?
H15A C15 H15B 107.9 . . ?
N8 C16 C17 104.5(2) . . ?
N8 C16 H16 127.8 . . ?
C17 C16 H16 127.8 . . ?
N6 C17 C16 107.1(2) . . ?
N6 C17 C18 117.2(2) . . ?
C16 C17 C18 135.7(2) . . ?
N5 C18 C19 123.0(2) . . ?
N5 C18 C17 113.2(2) . . ?
C19 C18 C17 123.8(2) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N5 C22 C21 122.4(3) . . ?
N5 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
O4 N10 O5 121.5(4) . . ?
O4 N10 O6 117.6(4) . . ?
O5 N10 O6 120.7(4) . . ?
C23 N11 C25 121.7(3) . . ?
C23 N11 C24 121.6(3) . . ?
C25 N11 C24 116.6(3) . . ?
O8 C23 N11 125.7(3) . . ?
O8 C23 H23 117.1 . . ?
N11 C23 H23 117.1 . . ?
N11 C24 H24A 109.5 . . ?
N11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1006174'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cu N8 O2, 2(P F6), 5.25(C3 H7 N O)'
_chemical_formula_sum            'C37.75 H58.75 Cu F12 N13.25 O7.25 P2'
_chemical_formula_weight         1167.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P -1          '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_cell_setting           Triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.964(3)
_cell_length_b                   13.137(4)
_cell_length_c                   14.005(4)
_cell_angle_alpha                115.408(14)
_cell_angle_beta                 97.499(17)
_cell_angle_gamma                100.703(14)
_cell_volume                     1422.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    170.0(5)
_cell_measurement_reflns_used    5233
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.02

_exptl_crystal_description       fragment
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             603
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius KappaCCD '
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10403
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         26.20
_reflns_number_total             5595
_reflns_number_gt                3516
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.,SQUEEZE
;

_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)+(0.1295P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5595
_refine_ls_number_parameters     363
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.0344(3) Uani 1 2 d SU . .
O1 O 0.6719(4) 0.3984(2) 0.5304(3) 0.0561(9) Uani 1 1 d U . .
H1W H 0.7535 0.4471 0.5764 0.084 Uiso 1 1 d R . .
H2W H 0.6188 0.3565 0.5524 0.084 Uiso 1 1 d R . .
N1 N 0.3310(4) 0.4109(3) 0.5425(2) 0.0341(7) Uani 1 1 d U . .
N2 N 0.5450(4) 0.6114(3) 0.6603(2) 0.0360(8) Uani 1 1 d U . .
N3 N 0.6443(4) 0.7127(3) 0.7280(3) 0.0400(8) Uani 1 1 d U . .
N4 N 0.6125(4) 0.7394(3) 0.8256(2) 0.0368(8) Uani 1 1 d U . .
C1 C 0.2259(5) 0.3058(3) 0.4768(3) 0.0389(10) Uani 1 1 d U . .
H1 H 0.2244 0.2677 0.4016 0.047 Uiso 1 1 calc R . .
C2 C 0.1217(5) 0.2532(4) 0.5163(4) 0.0531(12) Uani 1 1 d U . .
H2 H 0.0477 0.1804 0.4684 0.064 Uiso 1 1 calc R . .
C3 C 0.1246(6) 0.3062(4) 0.6254(4) 0.0613(14) Uani 1 1 d U . .
H3 H 0.0547 0.2690 0.6535 0.074 Uiso 1 1 calc R . .
C4 C 0.2289(6) 0.4128(4) 0.6935(4) 0.0534(13) Uani 1 1 d U . .
H4 H 0.2298 0.4520 0.7686 0.064 Uiso 1 1 calc R . .
C5 C 0.3326(5) 0.4618(3) 0.6502(3) 0.0355(9) Uani 1 1 d U . .
C6 C 0.4496(5) 0.5741(3) 0.7112(3) 0.0344(9) Uani 1 1 d U . .
C7 C 0.4918(5) 0.6576(3) 0.8192(3) 0.0373(9) Uani 1 1 d U . .
H7 H 0.4454 0.6571 0.8763 0.045 Uiso 1 1 calc R . .
C8 C 0.7022(5) 0.8494(3) 0.9208(3) 0.0441(10) Uani 1 1 d U . .
H8A H 0.7884 0.8890 0.9008 0.053 Uiso 1 1 calc R . .
H8B H 0.7486 0.8326 0.9788 0.053 Uiso 1 1 calc R . .
C9 C 0.5990(4) 0.9284(3) 0.9627(3) 0.0362(9) Uani 1 1 d U . .
C10 C 0.5201(5) 0.9219(3) 1.0398(3) 0.0407(10) Uani 1 1 d U . .
H10 H 0.5326 0.8684 1.0671 0.049 Uiso 1 1 calc R . .
C11 C 0.5772(5) 1.0061(3) 0.9232(3) 0.0421(10) Uani 1 1 d U . .
H11 H 0.6297 1.0102 0.8697 0.051 Uiso 1 1 calc R . .
P1 P 1.01700(14) 0.91663(10) 0.19877(9) 0.0466(3) Uani 1 1 d U . .
F1 F 0.9957(8) 0.8895(11) 0.2921(8) 0.140(4) Uani 0.699(9) 1 d PU A 1
F2 F 0.8490(6) 0.9397(6) 0.1824(4) 0.080(2) Uani 0.699(9) 1 d PU A 1
F3 F 1.0356(7) 0.9442(8) 0.0998(5) 0.099(3) Uani 0.699(9) 1 d PU A 1
F4 F 1.1774(5) 0.8885(6) 0.2043(6) 0.087(2) Uani 0.699(9) 1 d PU A 1
F5 F 0.9282(8) 0.7871(4) 0.1088(8) 0.128(4) Uani 0.699(9) 1 d PU A 1
F6 F 1.1000(10) 1.0458(5) 0.2703(6) 0.117(3) Uani 0.699(9) 1 d PU A 1
F7 F 1.054(2) 0.8532(12) 0.0946(11) 0.104(6) Uani 0.301(9) 1 d PU A 2
F8 F 0.9811(19) 0.9827(14) 0.3130(12) 0.121(7) Uani 0.301(9) 1 d PU A 2
F9 F 0.975(3) 0.9956(16) 0.1536(19) 0.157(10) Uani 0.301(9) 1 d PU A 2
F10 F 0.855(2) 0.834(2) 0.1540(10) 0.157(10) Uani 0.301(9) 1 d PU A 2
F11 F 1.1888(18) 1.015(2) 0.2639(12) 0.131(9) Uani 0.301(9) 1 d PU A 2
F12 F 1.076(4) 0.839(2) 0.243(2) 0.201(11) Uani 0.301(9) 1 d PU A 2
O2 O 0.9343(6) 0.5471(4) 0.6738(6) 0.156(3) Uani 1 1 d U B .
N5 N 1.1135(5) 0.7166(3) 0.7353(3) 0.0548(10) Uani 1 1 d U B .
C12 C 1.0302(8) 0.6127(5) 0.6595(6) 0.094(2) Uani 1 1 d U B .
H12 H 1.0468 0.5877 0.5882 0.113 Uiso 1 1 calc R B .
C13 C 1.0923(8) 0.7665(6) 0.8452(5) 0.0900(19) Uani 1 1 d U B .
H13A H 0.9994 0.7166 0.8488 0.135 Uiso 1 1 calc R B .
H13B H 1.0786 0.8449 0.8662 0.135 Uiso 1 1 calc R B .
H13C H 1.1843 0.7716 0.8949 0.135 Uiso 1 1 calc R B .
C14 C 1.2296(6) 0.7901(4) 0.7132(5) 0.0729(16) Uani 1 1 d U B .
H14A H 1.2420 0.7463 0.6392 0.109 Uiso 1 1 calc R B .
H14B H 1.3295 0.8146 0.7655 0.109 Uiso 1 1 calc R B .
H14C H 1.1961 0.8593 0.7201 0.109 Uiso 1 1 calc R B .
O3 O 0.3051(6) 0.6069(4) -0.0327(3) 0.0944(15) Uani 1 1 d U C .
N6 N 0.2209(5) 0.5732(4) 0.0977(3) 0.0614(11) Uani 1 1 d U C .
C15 C 0.2294(7) 0.6226(5) 0.0348(4) 0.0683(15) Uani 1 1 d U C .
H15 H 0.1693 0.6770 0.0431 0.082 Uiso 1 1 calc R C .
C16 C 0.3071(15) 0.4961(10) 0.0975(11) 0.193(5) Uani 1 1 d U C .
H16A H 0.4187 0.5370 0.1215 0.289 Uiso 1 1 calc R C .
H16B H 0.2850 0.4313 0.0238 0.289 Uiso 1 1 calc R C .
H16C H 0.2786 0.4653 0.1471 0.289 Uiso 1 1 calc R C .
C17 C 0.1270(8) 0.6001(6) 0.1782(5) 0.093(2) Uani 1 1 d U C .
H17A H 0.0343 0.6185 0.1514 0.140 Uiso 1 1 calc R C .
H17B H 0.1889 0.6676 0.2466 0.140 Uiso 1 1 calc R C .
H17C H 0.0944 0.5323 0.1908 0.140 Uiso 1 1 calc R C .


_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 N2 2.017(3) 2_666 ?
Cu1 N2 2.017(3) . ?
Cu1 N1 2.047(3) 2_666 ?
Cu1 N1 2.047(3) . ?
Cu1 O1 2.327(3) 2_666 ?
Cu1 O1 2.327(3) . ?
O1 H1W 0.84 . ?
O1 H2W 0.84 . ?
N1 C1 1.357(5) . ?
N1 C5 1.359(5) . ?
N2 N3 1.311(4) . ?
N2 C6 1.335(5) . ?
N3 N4 1.342(4) . ?
N4 C7 1.340(5) . ?
N4 C8 1.465(5) . ?
C1 C2 1.370(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.455(5) . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.501(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.384(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.388(6) 2_677 ?
C10 H10 0.9500 . ?
C11 C10 1.388(6) 2_677 ?
C11 H11 0.9500 . ?
P1 F7 1.455(10) . ?
P1 F9 1.505(16) . ?
P1 F10 1.507(14) . ?
P1 F1 1.521(6) . ?
P1 F6 1.521(6) . ?
P1 F12 1.532(17) . ?
P1 F4 1.550(5) . ?
P1 F8 1.569(12) . ?
P1 F5 1.585(6) . ?
P1 F2 1.597(5) . ?
P1 F3 1.597(5) . ?
P1 F11 1.658(14) . ?
O2 C12 1.200(9) . ?
N5 C12 1.311(6) . ?
N5 C14 1.441(6) . ?
N5 C13 1.446(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O3 C15 1.204(6) . ?
N6 C15 1.301(6) . ?
N6 C16 1.382(9) . ?
N6 C17 1.456(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
N2 Cu1 N2 180.000(1) 2_666 . ?
N2 Cu1 N1 80.56(12) 2_666 2_666 ?
N2 Cu1 N1 99.44(12) . 2_666 ?
N2 Cu1 N1 99.44(12) 2_666 . ?
N2 Cu1 N1 80.56(12) . . ?
N1 Cu1 N1 180.00(16) 2_666 . ?
N2 Cu1 O1 91.84(13) 2_666 2_666 ?
N2 Cu1 O1 88.16(13) . 2_666 ?
N1 Cu1 O1 90.51(12) 2_666 2_666 ?
N1 Cu1 O1 89.49(12) . 2_666 ?
N2 Cu1 O1 88.16(13) 2_666 . ?
N2 Cu1 O1 91.84(13) . . ?
N1 Cu1 O1 89.49(12) 2_666 . ?
N1 Cu1 O1 90.51(12) . . ?
O1 Cu1 O1 180.00(17) 2_666 . ?
Cu1 O1 H1W 108.7 . . ?
Cu1 O1 H2W 102.2 . . ?
H1W O1 H2W 114.2 . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cu1 127.4(3) . . ?
C5 N1 Cu1 114.8(2) . . ?
N3 N2 C6 111.1(3) . . ?
N3 N2 Cu1 136.1(3) . . ?
C6 N2 Cu1 112.8(2) . . ?
N2 N3 N4 105.7(3) . . ?
C7 N4 N3 111.4(3) . . ?
C7 N4 C8 128.6(3) . . ?
N3 N4 C8 120.0(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 112.2(3) . . ?
C4 C5 C6 125.0(4) . . ?
N2 C6 C7 107.1(3) . . ?
N2 C6 C5 119.4(3) . . ?
C7 C6 C5 133.4(4) . . ?
N4 C7 C6 104.7(3) . . ?
N4 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
N4 C8 C9 110.6(3) . . ?
N4 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C11 C9 C10 119.0(4) . . ?
C11 C9 C8 120.9(4) . . ?
C10 C9 C8 120.1(4) . . ?
C11 C10 C9 119.8(4) 2_677 . ?
C11 C10 H10 120.1 2_677 . ?
C9 C10 H10 120.1 . . ?
C9 C11 C10 121.2(4) . 2_677 ?
C9 C11 H11 119.4 . . ?
C10 C11 H11 119.4 2_677 . ?
F7 P1 F9 85.1(11) . . ?
F7 P1 F10 89.2(8) . . ?
F9 P1 F10 93.7(15) . . ?
F9 P1 F1 139.5(11) . . ?
F1 P1 F6 95.6(5) . . ?
F7 P1 F12 91.9(12) . . ?
F9 P1 F12 174.4(18) . . ?
F10 P1 F12 91.0(18) . . ?
F1 P1 F4 89.6(4) . . ?
F6 P1 F4 89.4(4) . . ?
F7 P1 F8 177.8(11) . . ?
F9 P1 F8 97.0(13) . . ?
F10 P1 F8 91.4(8) . . ?
F12 P1 F8 85.9(11) . . ?
F1 P1 F5 93.2(6) . . ?
F6 P1 F5 170.9(5) . . ?
F4 P1 F5 92.6(4) . . ?
F1 P1 F2 93.8(4) . . ?
F6 P1 F2 93.5(4) . . ?
F12 P1 F2 130.9(14) . . ?
F4 P1 F2 175.3(3) . . ?
F5 P1 F2 84.0(3) . . ?
F1 P1 F3 178.8(3) . . ?
F6 P1 F3 85.0(5) . . ?
F4 P1 F3 91.4(4) . . ?
F5 P1 F3 86.1(5) . . ?
F2 P1 F3 85.1(3) . . ?
F7 P1 F11 98.3(9) . . ?
F9 P1 F11 88.1(13) . . ?
F10 P1 F11 172.4(7) . . ?
F12 P1 F11 87.7(15) . . ?
F8 P1 F11 81.1(8) . . ?
C12 N5 C14 121.8(6) . . ?
C12 N5 C13 122.6(6) . . ?
C14 N5 C13 115.6(4) . . ?
O2 C12 N5 124.6(8) . . ?
O2 C12 H12 117.7 . . ?
N5 C12 H12 117.7 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C15 N6 C16 122.6(6) . . ?
C15 N6 C17 122.6(5) . . ?
C16 N6 C17 114.8(6) . . ?
O3 C15 N6 127.1(6) . . ?
O3 C15 H15 116.5 . . ?
N6 C15 H15 116.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C1 1.4(4) 2_666 . . . ?
N2 Cu1 N1 C1 -178.6(4) . . . . ?
O1 Cu1 N1 C1 93.2(3) 2_666 . . . ?
O1 Cu1 N1 C1 -86.8(3) . . . . ?
N2 Cu1 N1 C5 177.6(3) 2_666 . . . ?
N2 Cu1 N1 C5 -2.4(3) . . . . ?
O1 Cu1 N1 C5 -90.7(3) 2_666 . . . ?
O1 Cu1 N1 C5 89.3(3) . . . . ?
N1 Cu1 N2 N3 1.0(4) 2_666 . . . ?
N1 Cu1 N2 N3 -179.0(4) . . . . ?
O1 Cu1 N2 N3 -89.2(4) 2_666 . . . ?
O1 Cu1 N2 N3 90.8(4) . . . . ?
N1 Cu1 N2 C6 -179.7(3) 2_666 . . . ?
N1 Cu1 N2 C6 0.3(3) . . . . ?
O1 Cu1 N2 C6 90.1(3) 2_666 . . . ?
O1 Cu1 N2 C6 -89.9(3) . . . . ?
C6 N2 N3 N4 1.2(4) . . . . ?
Cu1 N2 N3 N4 -179.5(3) . . . . ?
N2 N3 N4 C7 -1.7(4) . . . . ?
N2 N3 N4 C8 -179.3(3) . . . . ?
C5 N1 C1 C2 1.6(6) . . . . ?
Cu1 N1 C1 C2 177.6(3) . . . . ?
N1 C1 C2 C3 -1.4(7) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C2 C3 C4 C5 -2.4(8) . . . . ?
C1 N1 C5 C4 -2.3(6) . . . . ?
Cu1 N1 C5 C4 -178.8(4) . . . . ?
C1 N1 C5 C6 -179.6(3) . . . . ?
Cu1 N1 C5 C6 3.9(4) . . . . ?
C3 C4 C5 N1 2.7(7) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
N3 N2 C6 C7 -0.3(5) . . . . ?
Cu1 N2 C6 C7 -179.8(3) . . . . ?
N3 N2 C6 C5 -178.8(3) . . . . ?
Cu1 N2 C6 C5 1.8(5) . . . . ?
N1 C5 C6 N2 -3.8(5) . . . . ?
C4 C5 C6 N2 179.0(4) . . . . ?
N1 C5 C6 C7 178.2(4) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
N3 N4 C7 C6 1.5(4) . . . . ?
C8 N4 C7 C6 178.9(4) . . . . ?
N2 C6 C7 N4 -0.7(4) . . . . ?
C5 C6 C7 N4 177.4(4) . . . . ?
C7 N4 C8 C9 -62.5(6) . . . . ?
N3 N4 C8 C9 114.6(4) . . . . ?
N4 C8 C9 C11 -88.7(5) . . . . ?
N4 C8 C9 C10 89.4(4) . . . . ?
C11 C9 C10 C11 -0.8(6) . . . 2_677 ?
C8 C9 C10 C11 -178.9(3) . . . 2_677 ?
C10 C9 C11 C10 0.8(6) . . . 2_677 ?
C8 C9 C11 C10 178.9(3) . . . 2_677 ?
C14 N5 C12 O2 178.5(6) . . . . ?
C13 N5 C12 O2 -3.4(9) . . . . ?
C16 N6 C15 O3 2.7(12) . . . . ?
C17 N6 C15 O3 179.0(6) . . . . ?

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
O1 H1W O2 0.84 1.82 2.660(5) 177.4 .

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.090

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 269 51 ' '
_platon_squeeze_details          
;
The 51 electrons per unit cell removed by SQUEEZE correspond approximately to
1.25 molecules of disordered dimethylformamide. This solvent is included in the
formula, FW, density, etc., but is not in the model.
;

# END OF CIF
####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1006173'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H36 Cl2 Cu2 N16, 2(Cl), 4(C H Cl3), 8.4(C2 H3 N)'
_chemical_formula_sum            'C64.8 H65.2 Cl16 Cu2 N24.4 '
_chemical_formula_weight         1880.09

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'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_space_group_name_H-M   'P 21/c  '

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                   13.8729(13)
_cell_length_b                   20.8932(19)
_cell_length_c                   13.8843(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.861(6)
_cell_angle_gamma                90
_cell_volume                     3735.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    4953
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      59.74

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1910
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4644
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26141
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         60.39
_reflns_number_total             5451
_reflns_number_gt                3620
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.,SQUEEZE
;

_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)+(0.1459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5451
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2223
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50702(5) 0.71053(4) 0.49444(6) 0.0381(3) Uani 1 1 d . . .
Cl1 Cl 0.50605(10) 0.82486(7) 0.49422(10) 0.0446(4) Uani 1 1 d . . .
N1 N 0.3978(3) 0.7045(2) 0.3516(4) 0.0385(11) Uani 1 1 d . . .
N2 N 0.5954(3) 0.6778(2) 0.4174(3) 0.0382(11) Uani 1 1 d . . .
N3 N 0.6924(3) 0.6610(2) 0.4413(3) 0.0373(11) Uani 1 1 d . . .
N4 N 0.6998(3) 0.6421(2) 0.3520(4) 0.0375(11) Uani 1 1 d . . .
N5 N 0.6158(3) 0.7054(2) 0.6376(4) 0.0377(11) Uani 1 1 d . . .
N6 N 0.4203(3) 0.6750(2) 0.5719(3) 0.0369(11) Uani 1 1 d . . .
N7 N 0.3226(3) 0.6593(2) 0.5502(3) 0.0389(11) Uani 1 1 d . . .
N8 N 0.3152(3) 0.6429(2) 0.6399(4) 0.0400(11) Uani 1 1 d . . .
C1 C 0.6094(4) 0.6469(3) 0.2715(4) 0.0392(13) Uani 1 1 d . . .
H1 H 0.5958 0.6370 0.2009 0.047 Uiso 1 1 calc R . .
C2 C 0.5403(4) 0.6693(3) 0.3136(4) 0.0364(13) Uani 1 1 d . . .
C3 C 0.4302(4) 0.6856(3) 0.2757(4) 0.0368(13) Uani 1 1 d . . .
C4 C 0.3645(4) 0.6836(3) 0.1713(5) 0.0417(14) Uani 1 1 d . . .
H4 H 0.3890 0.6699 0.1193 0.050 Uiso 1 1 calc R . .
C5 C 0.2626(4) 0.7022(3) 0.1462(5) 0.0435(14) Uani 1 1 d . . .
H5 H 0.2158 0.7022 0.0759 0.052 Uiso 1 1 calc R . .
C6 C 0.2290(4) 0.7211(3) 0.2244(5) 0.0476(15) Uani 1 1 d . . .
H6 H 0.1588 0.7334 0.2081 0.057 Uiso 1 1 calc R . .
C7 C 0.2985(4) 0.7219(3) 0.3265(5) 0.0470(15) Uani 1 1 d . . .
H7 H 0.2753 0.7351 0.3797 0.056 Uiso 1 1 calc R . .
C8 C 0.8006(4) 0.6185(3) 0.3535(5) 0.0428(14) Uani 1 1 d . . .
H8A H 0.8549 0.6509 0.3871 0.051 Uiso 1 1 calc R . .
H8B H 0.7965 0.6126 0.2813 0.051 Uiso 1 1 calc R . .
C9 C 0.8304(4) 0.5561(3) 0.4111(4) 0.0396(14) Uani 1 1 d . . .
C10 C 0.7973(4) 0.4981(2) 0.3606(4) 0.0340(13) Uani 1 1 d . . .
H10 H 0.7572 0.4978 0.2882 0.041 Uiso 1 1 calc R . .
C11 C 0.8222(4) 0.4406(3) 0.4147(4) 0.0370(13) Uani 1 1 d . . .
C12 C 0.8790(4) 0.4415(3) 0.5201(5) 0.0458(15) Uani 1 1 d . . .
H12 H 0.8958 0.4025 0.5577 0.055 Uiso 1 1 calc R . .
C13 C 0.9115(5) 0.4987(3) 0.5712(5) 0.0508(17) Uani 1 1 d . . .
H13 H 0.9499 0.4991 0.6439 0.061 Uiso 1 1 calc R . .
C14 C 0.8882(5) 0.5555(3) 0.5164(5) 0.0502(16) Uani 1 1 d . . .
H14 H 0.9124 0.5948 0.5517 0.060 Uiso 1 1 calc R . .
C15 C 0.2132(4) 0.6225(3) 0.6396(5) 0.0408(14) Uani 1 1 d . . .
H15A H 0.1609 0.6557 0.6048 0.049 Uiso 1 1 calc R . .
H15B H 0.2174 0.6188 0.7121 0.049 Uiso 1 1 calc R . .
C16 C 0.4065(4) 0.6472(2) 0.7189(4) 0.0362(13) Uani 1 1 d . . .
H16 H 0.4210 0.6384 0.7900 0.043 Uiso 1 1 calc R . .
C17 C 0.4747(4) 0.6672(3) 0.6750(4) 0.0356(13) Uani 1 1 d . . .
C18 C 0.5853(4) 0.6854(3) 0.7143(4) 0.0371(13) Uani 1 1 d . . .
C19 C 0.6505(4) 0.6831(3) 0.8165(4) 0.0405(14) Uani 1 1 d . . .
H19 H 0.6266 0.6687 0.8687 0.049 Uiso 1 1 calc R . .
C20 C 0.7533(4) 0.7028(3) 0.8414(5) 0.0469(15) Uani 1 1 d . . .
H20 H 0.8008 0.7014 0.9114 0.056 Uiso 1 1 calc R . .
C21 C 0.7857(4) 0.7242(3) 0.7649(5) 0.0493(16) Uani 1 1 d . . .
H21 H 0.8549 0.7387 0.7813 0.059 Uiso 1 1 calc R . .
C22 C 0.7145(4) 0.7242(3) 0.6621(5) 0.0476(15) Uani 1 1 d . . .
H22 H 0.7367 0.7378 0.6084 0.057 Uiso 1 1 calc R . .
Cl2 Cl 0.00723(10) 0.73703(7) 0.49475(11) 0.0475(4) Uani 1 1 d . . .
Cl3 Cl 0.02144(12) 0.83202(9) 0.22915(14) 0.0638(5) Uani 1 1 d . . .
Cl4 Cl 0.1766(3) 0.8914(2) 0.4043(2) 0.1646(18) Uani 1 1 d . . .
Cl5 Cl -0.0499(3) 0.91988(14) 0.3442(3) 0.1467(14) Uani 1 1 d . . .
C1S C 0.0490(7) 0.8614(4) 0.3552(6) 0.083(2) Uani 1 1 d . . .
H1S H 0.0433 0.8255 0.4005 0.100 Uiso 1 1 calc R . .
Cl6 Cl -0.00728(13) 0.83754(9) 0.75756(14) 0.0668(5) Uani 1 1 d . . .
Cl7 Cl -0.1688(3) 0.8902(2) 0.5808(2) 0.181(2) Uani 1 1 d . . .
Cl8 Cl 0.0568(4) 0.92045(14) 0.6289(4) 0.1730(18) Uani 1 1 d . . .
C2S C -0.0409(8) 0.8631(4) 0.6307(7) 0.088(3) Uani 1 1 d . . .
H2S H -0.0362 0.8253 0.5885 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.002(4) . ?
Cu1 N1 2.002(4) . ?
Cu1 N2 2.023(5) . ?
Cu1 N6 2.030(5) . ?
Cu1 Cl1 2.3887(17) . ?
N1 C7 1.339(7) . ?
N1 C3 1.350(7) . ?
N2 N3 1.308(6) . ?
N2 C2 1.369(7) . ?
N3 N4 1.341(6) . ?
N4 C1 1.337(7) . ?
N4 C8 1.475(7) . ?
N5 C22 1.341(7) . ?
N5 C18 1.350(7) . ?
N6 N7 1.316(6) . ?
N6 C17 1.357(7) . ?
N7 N8 1.332(7) . ?
N8 C16 1.335(7) . ?
N8 C15 1.476(7) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.458(7) . ?
C3 C4 1.396(8) . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.506(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.381(8) . ?
C9 C10 1.389(7) . ?
C10 C11 1.392(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 C15 1.507(8) 3_666 ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C11 1.507(8) 3_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.368(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.474(7) . ?
C18 C19 1.371(8) . ?
C19 C20 1.398(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Cl3 C1S 1.756(8) . ?
Cl4 C1S 1.759(10) . ?
Cl5 C1S 1.802(10) . ?
C1S H1S 1.0000 . ?
Cl6 C2S 1.729(9) . ?
Cl7 C2S 1.742(10) . ?
Cl8 C2S 1.817(10) . ?
C2S H2S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N1 173.3(2) . . ?
N5 Cu1 N2 97.20(18) . . ?
N1 Cu1 N2 80.74(18) . . ?
N5 Cu1 N6 80.27(18) . . ?
N1 Cu1 N6 97.03(18) . . ?
N2 Cu1 N6 138.7(2) . . ?
N5 Cu1 Cl1 93.24(13) . . ?
N1 Cu1 Cl1 93.45(14) . . ?
N2 Cu1 Cl1 110.00(14) . . ?
N6 Cu1 Cl1 111.26(14) . . ?
C7 N1 C3 119.0(5) . . ?
C7 N1 Cu1 124.5(4) . . ?
C3 N1 Cu1 116.3(3) . . ?
N3 N2 C2 110.6(4) . . ?
N3 N2 Cu1 136.5(4) . . ?
C2 N2 Cu1 112.9(3) . . ?
N2 N3 N4 105.7(4) . . ?
C1 N4 N3 112.3(4) . . ?
C1 N4 C8 128.8(5) . . ?
N3 N4 C8 118.9(4) . . ?
C22 N5 C18 118.8(5) . . ?
C22 N5 Cu1 123.9(4) . . ?
C18 N5 Cu1 117.2(3) . . ?
N7 N6 C17 109.5(4) . . ?
N7 N6 Cu1 137.2(4) . . ?
C17 N6 Cu1 113.3(3) . . ?
N6 N7 N8 106.4(4) . . ?
N7 N8 C16 111.8(4) . . ?
N7 N8 C15 118.6(4) . . ?
C16 N8 C15 129.6(5) . . ?
N4 C1 C2 104.8(5) . . ?
N4 C1 H1 127.6 . . ?
C2 C1 H1 127.6 . . ?
N2 C2 C1 106.6(4) . . ?
N2 C2 C3 116.7(5) . . ?
C1 C2 C3 136.7(5) . . ?
N1 C3 C4 122.7(5) . . ?
N1 C3 C2 113.3(5) . . ?
C4 C3 C2 124.0(5) . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C7 C6 121.3(6) . . ?
N1 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N4 C8 C9 111.6(5) . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 118.7(5) . . ?
C14 C9 C8 120.4(5) . . ?
C10 C9 C8 120.9(5) . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 C15 119.6(5) . 3_666 ?
C10 C11 C15 121.1(5) . 3_666 ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.0(6) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N8 C15 C11 112.8(5) . 3_666 ?
N8 C15 H15A 109.0 . . ?
C11 C15 H15A 109.0 3_666 . ?
N8 C15 H15B 109.0 . . ?
C11 C15 H15B 109.0 3_666 . ?
H15A C15 H15B 107.8 . . ?
N8 C16 C17 104.9(5) . . ?
N8 C16 H16 127.6 . . ?
C17 C16 H16 127.6 . . ?
N6 C17 C16 107.5(4) . . ?
N6 C17 C18 117.0(5) . . ?
C16 C17 C18 135.3(5) . . ?
N5 C18 C19 123.2(5) . . ?
N5 C18 C17 112.1(5) . . ?
C19 C18 C17 124.6(5) . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.5(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
N5 C22 C21 121.6(6) . . ?
N5 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
Cl3 C1S Cl4 108.9(5) . . ?
Cl3 C1S Cl5 106.0(5) . . ?
Cl4 C1S Cl5 114.6(5) . . ?
Cl3 C1S H1S 109.0 . . ?
Cl4 C1S H1S 109.0 . . ?
Cl5 C1S H1S 109.0 . . ?
Cl6 C2S Cl7 110.7(5) . . ?
Cl6 C2S Cl8 107.4(5) . . ?
Cl7 C2S Cl8 115.8(5) . . ?
Cl6 C2S H2S 107.6 . . ?
Cl7 C2S H2S 107.6 . . ?
Cl8 C2S H2S 107.6 . . ?

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 C7 -177.5(5) . . . . ?
N6 Cu1 N1 C7 44.2(5) . . . . ?
Cl1 Cu1 N1 C7 -67.8(5) . . . . ?
N2 Cu1 N1 C3 -2.3(4) . . . . ?
N6 Cu1 N1 C3 -140.6(4) . . . . ?
Cl1 Cu1 N1 C3 107.5(4) . . . . ?
N5 Cu1 N2 N3 -4.0(6) . . . . ?
N1 Cu1 N2 N3 -177.5(6) . . . . ?
N6 Cu1 N2 N3 -87.4(6) . . . . ?
Cl1 Cu1 N2 N3 92.1(5) . . . . ?
N5 Cu1 N2 C2 174.3(4) . . . . ?
N1 Cu1 N2 C2 0.7(4) . . . . ?
N6 Cu1 N2 C2 90.9(4) . . . . ?
Cl1 Cu1 N2 C2 -89.6(4) . . . . ?
C2 N2 N3 N4 0.4(6) . . . . ?
Cu1 N2 N3 N4 178.7(4) . . . . ?
N2 N3 N4 C1 0.4(6) . . . . ?
N2 N3 N4 C8 -178.5(4) . . . . ?
N2 Cu1 N5 C22 43.3(5) . . . . ?
N6 Cu1 N5 C22 -178.4(5) . . . . ?
Cl1 Cu1 N5 C22 -67.4(5) . . . . ?
N2 Cu1 N5 C18 -140.9(4) . . . . ?
N6 Cu1 N5 C18 -2.5(4) . . . . ?
Cl1 Cu1 N5 C18 108.5(4) . . . . ?
N5 Cu1 N6 N7 177.7(6) . . . . ?
N1 Cu1 N6 N7 -8.5(5) . . . . ?
N2 Cu1 N6 N7 -92.5(6) . . . . ?
Cl1 Cu1 N6 N7 88.0(5) . . . . ?
N5 Cu1 N6 C17 1.2(4) . . . . ?
N1 Cu1 N6 C17 175.0(4) . . . . ?
N2 Cu1 N6 C17 91.0(4) . . . . ?
Cl1 Cu1 N6 C17 -88.5(4) . . . . ?
C17 N6 N7 N8 1.1(6) . . . . ?
Cu1 N6 N7 N8 -175.4(4) . . . . ?
N6 N7 N8 C16 -0.5(6) . . . . ?
N6 N7 N8 C15 -179.7(4) . . . . ?
N3 N4 C1 C2 -1.0(6) . . . . ?
C8 N4 C1 C2 177.8(5) . . . . ?
N3 N2 C2 C1 -1.1(6) . . . . ?
Cu1 N2 C2 C1 -179.8(4) . . . . ?
N3 N2 C2 C3 179.5(5) . . . . ?
Cu1 N2 C2 C3 0.8(6) . . . . ?
N4 C1 C2 N2 1.2(6) . . . . ?
N4 C1 C2 C3 -179.5(6) . . . . ?
C7 N1 C3 C4 0.3(8) . . . . ?
Cu1 N1 C3 C4 -175.2(4) . . . . ?
C7 N1 C3 C2 178.7(5) . . . . ?
Cu1 N1 C3 C2 3.2(6) . . . . ?
N2 C2 C3 N1 -2.6(7) . . . . ?
C1 C2 C3 N1 178.2(6) . . . . ?
N2 C2 C3 C4 175.8(5) . . . . ?
C1 C2 C3 C4 -3.4(11) . . . . ?
N1 C3 C4 C5 0.4(8) . . . . ?
C2 C3 C4 C5 -177.9(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C3 N1 C7 C6 -0.3(9) . . . . ?
Cu1 N1 C7 C6 174.8(4) . . . . ?
C5 C6 C7 N1 -0.3(9) . . . . ?
C1 N4 C8 C9 -111.4(6) . . . . ?
N3 N4 C8 C9 67.3(6) . . . . ?
N4 C8 C9 C14 -90.4(6) . . . . ?
N4 C8 C9 C10 87.2(6) . . . . ?
C14 C9 C10 C11 -0.3(8) . . . . ?
C8 C9 C10 C11 -177.9(5) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 C11 C15 -179.8(5) . . . 3_666 ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C15 C11 C12 C13 -179.6(6) 3_666 . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C10 C9 C14 C13 -1.1(9) . . . . ?
C8 C9 C14 C13 176.6(6) . . . . ?
C12 C13 C14 C9 1.6(10) . . . . ?
N7 N8 C15 C11 68.0(6) . . . 3_666 ?
C16 N8 C15 C11 -111.1(6) . . . 3_666 ?
N7 N8 C16 C17 -0.4(6) . . . . ?
C15 N8 C16 C17 178.8(5) . . . . ?
N7 N6 C17 C16 -1.4(6) . . . . ?
Cu1 N6 C17 C16 176.1(4) . . . . ?
N7 N6 C17 C18 -177.3(5) . . . . ?
Cu1 N6 C17 C18 0.2(6) . . . . ?
N8 C16 C17 N6 1.1(6) . . . . ?
N8 C16 C17 C18 175.9(6) . . . . ?
C22 N5 C18 C19 -0.1(8) . . . . ?
Cu1 N5 C18 C19 -176.2(4) . . . . ?
C22 N5 C18 C17 179.3(5) . . . . ?
Cu1 N5 C18 C17 3.2(6) . . . . ?
N6 C17 C18 N5 -2.2(7) . . . . ?
C16 C17 C18 N5 -176.6(6) . . . . ?
N6 C17 C18 C19 177.2(5) . . . . ?
C16 C17 C18 C19 2.8(10) . . . . ?
N5 C18 C19 C20 0.2(8) . . . . ?
C17 C18 C19 C20 -179.2(5) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C19 C20 C21 C22 -1.6(9) . . . . ?
C18 N5 C22 C21 -0.8(9) . . . . ?
Cu1 N5 C22 C21 175.0(4) . . . . ?
C20 C21 C22 N5 1.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        60.39
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.103
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.242 416 185 ' '
2 0.500 0.000 0.742 416 185 ' '
_platon_squeeze_details          
;
The 370 electrons removed by SQUEEZE are assumed to correspond to 16.8
molecules of disordered acetonitrile solvent per unit cell, or 8.4
molecules per Cu dimer. This solvent is included in the formula,
FW, density, etc., but is not in the model.
;
# END OF CIF
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1006171'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H40 Cu2 N16 O2, 4(P F6), 2 (H2 O), 4(C3 H6 O)'
_chemical_formula_sum            'C56 H68 Cu2 F24 N16 O8 P4'
_chemical_formula_weight         1800.22

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.791(2)
_cell_length_b                   12.004(3)
_cell_length_c                   17.853(4)
_cell_angle_alpha                74.326(15)
_cell_angle_beta                 76.798(14)
_cell_angle_gamma                87.660(14)
_cell_volume                     1765.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    7802
_cell_measurement_theta_min      5.17
_cell_measurement_theta_max      67.04

_exptl_crystal_description       needle
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_T_max  0.8304
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11934
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.17
_diffrn_reflns_theta_max         67.43
_reflns_number_total             5857
_reflns_number_gt                5240
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0625P)²+1.0786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5857
_refine_ls_number_parameters     512
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0997
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19597(4) 0.42273(3) 0.454898(17) 0.01592(11) Uani 1 1 d . . .
O1 O 0.37182(19) 0.28817(14) 0.45984(10) 0.0215(3) Uani 1 1 d D . .
H1W H 0.394(3) 0.273(3) 0.4158(13) 0.032 Uiso 1 1 d D . .
H2W H 0.352(3) 0.2233(18) 0.4903(16) 0.032 Uiso 1 1 d D . .
N1 N 0.2078(2) 0.45840(15) 0.55976(10) 0.0163(4) Uani 1 1 d . . .
N2 N 0.0212(2) 0.31944(16) 0.52904(11) 0.0182(4) Uani 1 1 d . . .
N3 N -0.0774(2) 0.24528(16) 0.52216(11) 0.0192(4) Uani 1 1 d . . .
N4 N -0.1476(2) 0.18980(16) 0.59675(10) 0.0170(4) Uani 1 1 d . . .
N5 N 0.1590(2) 0.40492(15) 0.34955(10) 0.0165(4) Uani 1 1 d . . .
N6 N 0.3305(2) 0.55496(15) 0.37875(11) 0.0169(4) Uani 1 1 d . . .
N7 N 0.4127(2) 0.64012(16) 0.38487(11) 0.0179(4) Uani 1 1 d . . .
N8 N 0.4688(2) 0.70308(15) 0.31027(11) 0.0175(4) Uani 1 1 d . . .
C1 C 0.2991(3) 0.53691(19) 0.56982(13) 0.0189(4) Uani 1 1 d . . .
H1A H 0.3644 0.5865 0.5241 0.023 Uiso 1 1 calc R . .
C2 C 0.3021(3) 0.54862(19) 0.64502(14) 0.0200(5) Uani 1 1 d . . .
H2 H 0.3660 0.6067 0.6503 0.024 Uiso 1 1 calc R . .
C3 C 0.2106(3) 0.47440(19) 0.71179(13) 0.0193(5) Uani 1 1 d . . .
H3 H 0.2130 0.4795 0.7637 0.023 Uiso 1 1 calc R . .
C4 C 0.1152(3) 0.39232(18) 0.70228(13) 0.0184(4) Uani 1 1 d . . .
H4 H 0.0516 0.3402 0.7474 0.022 Uiso 1 1 calc R . .
C5 C 0.1149(3) 0.38803(18) 0.62549(13) 0.0171(4) Uani 1 1 d . . .
C6 C 0.0140(3) 0.31097(18) 0.60705(12) 0.0164(4) Uani 1 1 d . . .
C7 C -0.0960(3) 0.22641(18) 0.65145(13) 0.0170(4) Uani 1 1 d . . .
H7 H -0.1282 0.1999 0.7080 0.020 Uiso 1 1 calc R . .
C8 C -0.2687(3) 0.09888(19) 0.60953(13) 0.0200(5) Uani 1 1 d . . .
H8A H -0.2222 0.0383 0.5837 0.024 Uiso 1 1 calc R . .
H8B H -0.3550 0.1337 0.5844 0.024 Uiso 1 1 calc R . .
C9 C -0.3325(3) 0.04498(18) 0.69721(13) 0.0189(5) Uani 1 1 d . . .
C10 C -0.2546(3) -0.0485(2) 0.73580(14) 0.0228(5) Uani 1 1 d . . .
H10 H -0.1643 -0.0763 0.7062 0.027 Uiso 1 1 calc R . .
C11 C -0.3062(3) -0.10158(19) 0.81644(14) 0.0231(5) Uani 1 1 d . . .
H11 H -0.2519 -0.1655 0.8418 0.028 Uiso 1 1 calc R . .
C12 C -0.4368(3) -0.0616(2) 0.85998(14) 0.0241(5) Uani 1 1 d . . .
H12 H -0.4722 -0.0975 0.9154 0.029 Uiso 1 1 calc R . .
C13 C -0.5164(3) 0.03133(19) 0.82259(14) 0.0219(5) Uani 1 1 d . . .
H13 H -0.6067 0.0582 0.8527 0.026 Uiso 1 1 calc R . .
C14 C -0.4658(3) 0.08548(19) 0.74175(13) 0.0187(4) Uani 1 1 d . . .
C15 C 0.5557(3) 0.81272(18) 0.29564(13) 0.0196(5) Uani 1 1 d . . .
H15A H 0.6592 0.8110 0.2597 0.023 Uiso 1 1 calc R . .
H15B H 0.5726 0.8213 0.3468 0.023 Uiso 1 1 calc R . .
C16 C 0.4244(2) 0.66001(18) 0.25613(13) 0.0171(4) Uani 1 1 d . . .
H16 H 0.4498 0.6894 0.1997 0.021 Uiso 1 1 calc R . .
C17 C 0.3343(3) 0.56433(19) 0.30088(12) 0.0169(4) Uani 1 1 d . . .
C18 C 0.2422(3) 0.48030(18) 0.28328(13) 0.0172(4) Uani 1 1 d . . .
C19 C 0.2377(3) 0.47794(19) 0.20688(13) 0.0202(5) Uani 1 1 d . . .
H19 H 0.2973 0.5323 0.1617 0.024 Uiso 1 1 calc R . .
C20 C 0.1446(3) 0.3948(2) 0.19761(13) 0.0215(5) Uani 1 1 d . . .
H20 H 0.1388 0.3912 0.1458 0.026 Uiso 1 1 calc R . .
C21 C 0.0601(3) 0.3170(2) 0.26495(14) 0.0209(5) Uani 1 1 d . . .
H21 H -0.0045 0.2591 0.2598 0.025 Uiso 1 1 calc R . .
C22 C 0.0701(3) 0.32382(19) 0.33989(13) 0.0184(4) Uani 1 1 d . . .
H22 H 0.0123 0.2696 0.3858 0.022 Uiso 1 1 calc R . .
P1 P 0.76392(7) 0.02351(5) 0.39377(3) 0.02071(15) Uani 1 1 d . . .
F1 F 0.59583(17) 0.02257(12) 0.37297(9) 0.0311(3) Uani 1 1 d . . .
F2 F 0.79083(18) -0.10431(14) 0.38094(11) 0.0384(4) Uani 1 1 d . . .
F3 F 0.93121(18) 0.02243(15) 0.41427(10) 0.0388(4) Uani 1 1 d . . .
F4 F 0.73460(19) 0.14825(13) 0.40773(10) 0.0385(4) Uani 1 1 d . . .
F5 F 0.6879(2) -0.03499(14) 0.48555(9) 0.0386(4) Uani 1 1 d . . .
F6 F 0.8401(2) 0.07798(17) 0.30179(10) 0.0513(5) Uani 1 1 d . . .
P2 P 0.78265(7) 0.70172(5) 0.05908(3) 0.02212(15) Uani 1 1 d . . .
F7 F 0.76721(18) 0.74039(12) 0.14012(8) 0.0315(3) Uani 1 1 d . . .
F8 F 0.6405(2) 0.78418(14) 0.04025(11) 0.0432(4) Uani 1 1 d . . .
F9 F 0.7959(2) 0.66441(15) -0.02112(9) 0.0462(4) Uani 1 1 d . . .
F10 F 0.92223(19) 0.62001(14) 0.08043(11) 0.0426(4) Uani 1 1 d . . .
F11 F 0.66003(18) 0.59716(12) 0.10694(8) 0.0318(3) Uani 1 1 d . . .
F12 F 0.9043(2) 0.80681(13) 0.01226(9) 0.0384(4) Uani 1 1 d . . .
O2 O 0.4750(2) 0.25129(16) 0.31301(11) 0.0319(4) Uani 1 1 d D . .
H3W H 0.512(4) 0.1846(19) 0.320(2) 0.048 Uiso 1 1 d D . .
H4W H 0.487(4) 0.274(3) 0.2622(11) 0.048 Uiso 1 1 d D . .
O3 O 0.5176(2) 0.33494(15) 0.14634(11) 0.0309(4) Uani 1 1 d . . .
C23 C 0.6446(3) 0.3445(2) 0.09969(15) 0.0265(5) Uani 1 1 d . . .
C24 C 0.7934(3) 0.3216(3) 0.12725(18) 0.0405(7) Uani 1 1 d . . .
H24A H 0.7710 0.3042 0.1856 0.061 Uiso 1 1 calc R . .
H24B H 0.8628 0.3900 0.1038 0.061 Uiso 1 1 calc R . .
H24C H 0.8444 0.2554 0.1104 0.061 Uiso 1 1 calc R . .
C25 C 0.6571(3) 0.3827(2) 0.01119(15) 0.0326(6) Uani 1 1 d . . .
H25A H 0.5586 0.3649 -0.0004 0.049 Uiso 1 1 calc R . .
H25B H 0.7423 0.3419 -0.0155 0.049 Uiso 1 1 calc R . .
H25C H 0.6787 0.4663 -0.0083 0.049 Uiso 1 1 calc R . .
O4 O 0.1766(2) 0.79291(15) 0.16828(10) 0.0289(4) Uani 1 1 d . . .
C26 C 0.1436(3) 0.8774(2) 0.11945(13) 0.0229(5) Uani 1 1 d . . .
C27 C 0.0043(3) 0.9486(2) 0.14046(15) 0.0294(5) Uani 1 1 d . . .
H27A H -0.0757 0.9371 0.1128 0.044 Uiso 1 1 calc R . .
H27B H 0.0359 1.0306 0.1240 0.044 Uiso 1 1 calc R . .
H27C H -0.0382 0.9247 0.1983 0.044 Uiso 1 1 calc R . .
C28 C 0.2392(3) 0.9129(2) 0.03575(14) 0.0308(6) Uani 1 1 d . . .
H28A H 0.3343 0.8672 0.0317 0.046 Uiso 1 1 calc R . .
H28B H 0.2677 0.9952 0.0214 0.046 Uiso 1 1 calc R . .
H28C H 0.1784 0.8993 -0.0007 0.046 Uiso 1 1 calc R . .


_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 N2 1.9973(19) . ?
Cu1 N6 2.0048(19) . ?
Cu1 N5 2.0471(19) . ?
Cu1 N1 2.0553(19) . ?
Cu1 O1 2.1881(17) . ?
O1 H1W 0.832(18) . ?
O1 H2W 0.819(18) . ?
N1 C1 1.336(3) . ?
N1 C5 1.357(3) . ?
N2 N3 1.315(3) . ?
N2 C6 1.356(3) . ?
N3 N4 1.333(3) . ?
N4 C7 1.343(3) . ?
N4 C8 1.492(3) . ?
N5 C22 1.343(3) . ?
N5 C18 1.354(3) . ?
N6 N7 1.318(3) . ?
N6 C17 1.357(3) . ?
N7 N8 1.332(3) . ?
N8 C16 1.347(3) . ?
N8 C15 1.479(3) . ?
C1 C2 1.393(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.454(3) . ?
C6 C7 1.374(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.392(3) . ?
C9 C14 1.407(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.511(3) 2_566 ?
C15 C14 1.511(3) 2_566 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.458(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
P1 F4 1.5847(16) . ?
P1 F6 1.5892(17) . ?
P1 F3 1.5932(16) . ?
P1 F5 1.5939(16) . ?
P1 F1 1.6049(15) . ?
P1 F2 1.6120(16) . ?
P2 F10 1.5895(17) . ?
P2 F9 1.5907(16) . ?
P2 F12 1.6016(15) . ?
P2 F8 1.6020(17) . ?
P2 F11 1.6056(15) . ?
P2 F7 1.6109(15) . ?
O2 H3W 0.840(18) . ?
O2 H4W 0.857(18) . ?
O3 C23 1.220(3) . ?
C23 C24 1.490(4) . ?
C23 C25 1.501(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O4 C26 1.220(3) . ?
C26 C28 1.494(3) . ?
C26 C27 1.499(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N2 Cu1 N6 166.06(8) . . ?
N2 Cu1 N5 98.16(8) . . ?
N6 Cu1 N5 80.65(7) . . ?
N2 Cu1 N1 80.80(7) . . ?
N6 Cu1 N1 98.32(7) . . ?
N5 Cu1 N1 171.57(7) . . ?
N2 Cu1 O1 95.29(7) . . ?
N6 Cu1 O1 98.63(7) . . ?
N5 Cu1 O1 92.17(7) . . ?
N1 Cu1 O1 96.25(7) . . ?
Cu1 O1 H1W 108(2) . . ?
Cu1 O1 H2W 121(2) . . ?
H1W O1 H2W 101(3) . . ?
C1 N1 C5 118.36(19) . . ?
C1 N1 Cu1 127.89(14) . . ?
C5 N1 Cu1 113.67(15) . . ?
N3 N2 C6 110.53(17) . . ?
N3 N2 Cu1 135.59(14) . . ?
C6 N2 Cu1 113.19(15) . . ?
N2 N3 N4 105.41(17) . . ?
N3 N4 C7 112.56(18) . . ?
N3 N4 C8 118.69(17) . . ?
C7 N4 C8 128.75(18) . . ?
C22 N5 C18 118.04(19) . . ?
C22 N5 Cu1 127.13(15) . . ?
C18 N5 Cu1 114.71(15) . . ?
N7 N6 C17 110.20(17) . . ?
N7 N6 Cu1 136.04(14) . . ?
C17 N6 Cu1 113.67(14) . . ?
N6 N7 N8 105.65(17) . . ?
N7 N8 C16 112.28(18) . . ?
N7 N8 C15 119.84(18) . . ?
C16 N8 C15 127.61(18) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C6 113.49(19) . . ?
C4 C5 C6 124.04(19) . . ?
N2 C6 C7 107.25(19) . . ?
N2 C6 C5 117.76(19) . . ?
C7 C6 C5 135.0(2) . . ?
N4 C7 C6 104.25(18) . . ?
N4 C7 H7 127.9 . . ?
C6 C7 H7 127.9 . . ?
N4 C8 C9 110.93(17) . . ?
N4 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 118.8(2) . . ?
C10 C9 C8 118.2(2) . . ?
C14 C9 C8 123.0(2) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.4(2) . . ?
C13 C14 C15 118.7(2) . 2_566 ?
C9 C14 C15 121.9(2) . 2_566 ?
N8 C15 C14 110.49(18) . 2_566 ?
N8 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 2_566 . ?
N8 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 2_566 . ?
H15A C15 H15B 108.1 . . ?
N8 C16 C17 104.39(19) . . ?
N8 C16 H16 127.8 . . ?
C17 C16 H16 127.8 . . ?
N6 C17 C16 107.49(19) . . ?
N6 C17 C18 117.56(19) . . ?
C16 C17 C18 134.9(2) . . ?
N5 C18 C19 122.9(2) . . ?
N5 C18 C17 113.29(19) . . ?
C19 C18 C17 123.8(2) . . ?
C18 C19 C20 118.6(2) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 118.9(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N5 C22 C21 121.9(2) . . ?
N5 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
F4 P1 F6 91.23(10) . . ?
F4 P1 F3 90.18(9) . . ?
F6 P1 F3 90.26(10) . . ?
F4 P1 F5 90.53(9) . . ?
F6 P1 F5 178.23(10) . . ?
F3 P1 F5 89.93(9) . . ?
F4 P1 F1 90.72(8) . . ?
F6 P1 F1 89.76(9) . . ?
F3 P1 F1 179.10(9) . . ?
F5 P1 F1 90.03(9) . . ?
F4 P1 F2 178.90(10) . . ?
F6 P1 F2 89.72(10) . . ?
F3 P1 F2 90.36(9) . . ?
F5 P1 F2 88.51(9) . . ?
F1 P1 F2 88.73(8) . . ?
F10 P2 F9 91.10(10) . . ?
F10 P2 F12 90.31(10) . . ?
F9 P2 F12 90.36(9) . . ?
F10 P2 F8 178.32(10) . . ?
F9 P2 F8 90.50(10) . . ?
F12 P2 F8 90.21(10) . . ?
F10 P2 F11 89.90(9) . . ?
F9 P2 F11 90.35(9) . . ?
F12 P2 F11 179.25(9) . . ?
F8 P2 F11 89.56(9) . . ?
F10 P2 F7 89.64(9) . . ?
F9 P2 F7 179.25(10) . . ?
F12 P2 F7 89.74(8) . . ?
F8 P2 F7 88.76(9) . . ?
F11 P2 F7 89.55(8) . . ?
H3W O2 H4W 102(3) . . ?
O3 C23 C24 122.1(2) . . ?
O3 C23 C25 120.8(2) . . ?
C24 C23 C25 117.1(2) . . ?
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 . . ?
O4 C26 C28 121.1(2) . . ?
O4 C26 C27 121.5(2) . . ?
C28 C26 C27 117.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C1 -174.64(19) . . . . ?
N6 Cu1 N1 C1 -8.72(19) . . . . ?
O1 Cu1 N1 C1 90.99(18) . . . . ?
N2 Cu1 N1 C5 8.64(15) . . . . ?
N6 Cu1 N1 C5 174.56(15) . . . . ?
O1 Cu1 N1 C5 -85.73(15) . . . . ?
N6 Cu1 N2 N3 94.1(4) . . . . ?
N5 Cu1 N2 N3 10.1(2) . . . . ?
N1 Cu1 N2 N3 -178.4(2) . . . . ?
O1 Cu1 N2 N3 -82.9(2) . . . . ?
N6 Cu1 N2 C6 -96.7(3) . . . . ?
N5 Cu1 N2 C6 179.28(15) . . . . ?
N1 Cu1 N2 C6 -9.18(15) . . . . ?
O1 Cu1 N2 C6 86.31(15) . . . . ?
C6 N2 N3 N4 0.1(2) . . . . ?
Cu1 N2 N3 N4 169.54(16) . . . . ?
N2 N3 N4 C7 -0.2(2) . . . . ?
N2 N3 N4 C8 179.72(18) . . . . ?
N2 Cu1 N5 C22 -15.03(19) . . . . ?
N6 Cu1 N5 C22 179.02(19) . . . . ?
O1 Cu1 N5 C22 80.63(18) . . . . ?
N2 Cu1 N5 C18 169.11(15) . . . . ?
N6 Cu1 N5 C18 3.16(15) . . . . ?
O1 Cu1 N5 C18 -95.23(15) . . . . ?
N2 Cu1 N6 N7 88.2(4) . . . . ?
N5 Cu1 N6 N7 174.4(2) . . . . ?
N1 Cu1 N6 N7 2.8(2) . . . . ?
O1 Cu1 N6 N7 -94.8(2) . . . . ?
N2 Cu1 N6 C17 -88.1(3) . . . . ?
N5 Cu1 N6 C17 -1.86(15) . . . . ?
N1 Cu1 N6 C17 -173.40(15) . . . . ?
O1 Cu1 N6 C17 88.93(15) . . . . ?
C17 N6 N7 N8 -0.2(2) . . . . ?
Cu1 N6 N7 N8 -176.53(16) . . . . ?
N6 N7 N8 C16 -0.1(2) . . . . ?
N6 N7 N8 C15 174.45(18) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?
Cu1 N1 C1 C2 -176.50(16) . . . . ?
N1 C1 C2 C3 1.8(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 N1 C5 C4 -2.1(3) . . . . ?
Cu1 N1 C5 C4 174.94(17) . . . . ?
C1 N1 C5 C6 176.52(19) . . . . ?
Cu1 N1 C5 C6 -6.4(2) . . . . ?
C3 C4 C5 N1 2.2(3) . . . . ?
C3 C4 C5 C6 -176.3(2) . . . . ?
N3 N2 C6 C7 -0.1(2) . . . . ?
Cu1 N2 C6 C7 -172.00(14) . . . . ?
N3 N2 C6 C5 -179.39(18) . . . . ?
Cu1 N2 C6 C5 8.7(2) . . . . ?
N1 C5 C6 N2 -1.4(3) . . . . ?
C4 C5 C6 N2 177.2(2) . . . . ?
N1 C5 C6 C7 179.5(2) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
N3 N4 C7 C6 0.2(2) . . . . ?
C8 N4 C7 C6 -179.7(2) . . . . ?
N2 C6 C7 N4 -0.1(2) . . . . ?
C5 C6 C7 N4 179.1(2) . . . . ?
N3 N4 C8 C9 179.09(19) . . . . ?
C7 N4 C8 C9 -1.0(3) . . . . ?
N4 C8 C9 C10 -87.2(2) . . . . ?
N4 C8 C9 C14 92.2(2) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C11 179.5(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C12 C13 C14 C15 -179.2(2) . . . 2_566 ?
C10 C9 C14 C13 -0.2(3) . . . . ?
C8 C9 C14 C13 -179.5(2) . . . . ?
C10 C9 C14 C15 179.3(2) . . . 2_566 ?
C8 C9 C14 C15 0.0(3) . . . 2_566 ?
N7 N8 C15 C14 -113.9(2) . . . 2_566 ?
C16 N8 C15 C14 59.7(3) . . . 2_566 ?
N7 N8 C16 C17 0.3(2) . . . . ?
C15 N8 C16 C17 -173.7(2) . . . . ?
N7 N6 C17 C16 0.4(2) . . . . ?
Cu1 N6 C17 C16 177.59(14) . . . . ?
N7 N6 C17 C18 -176.80(18) . . . . ?
Cu1 N6 C17 C18 0.4(2) . . . . ?
N8 C16 C17 N6 -0.4(2) . . . . ?
N8 C16 C17 C18 176.1(2) . . . . ?
C22 N5 C18 C19 0.8(3) . . . . ?
Cu1 N5 C18 C19 177.04(17) . . . . ?
C22 N5 C18 C17 180.00(18) . . . . ?
Cu1 N5 C18 C17 -3.7(2) . . . . ?
N6 C17 C18 N5 2.2(3) . . . . ?
C16 C17 C18 N5 -174.0(2) . . . . ?
N6 C17 C18 C19 -178.6(2) . . . . ?
C16 C17 C18 C19 5.3(4) . . . . ?
N5 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C19 C20 -179.3(2) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C18 N5 C22 C21 -1.0(3) . . . . ?
Cu1 N5 C22 C21 -176.70(16) . . . . ?
C20 C21 C22 N5 0.5(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
O1 H1W O2 0.832(18) 1.895(19) 2.720(3) 171(3) .
O1 H2W F2 0.819(18) 2.44(2) 3.163(3) 148(3) 2_656
O1 H2W F5 0.819(18) 2.21(2) 2.959(2) 152(3) 2_656
O2 H3W F1 0.840(18) 2.11(2) 2.916(2) 162(3) .
O2 H4W O3 0.857(18) 1.957(19) 2.813(3) 176(3) .

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        65.0
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.080
# END OF CIF
####################################################################### 
# 
# 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_Compound12
_database_code_depnum_ccdc_archive 'CCDC 1006178'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 Cu2 N8, 4(N O3)'
_chemical_formula_sum            'C22 H18 Cu2 N12 O12'
_chemical_formula_weight         769.56

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_space_group_name_H-M   'P 21/c  '

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                   8.6627(6)
_cell_length_b                   18.4772(11)
_cell_length_c                   9.3588(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.750(3)
_cell_angle_gamma                90
_cell_volume                     1371.13(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    6592
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      68.05

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4091
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10466
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.79
_diffrn_reflns_theta_max         68.05
_reflns_number_total             2421
_reflns_number_gt                2187
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0745P)²+0.9487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2421
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72311(4) 0.274619(19) 0.74607(4) 0.01775(17) Uani 1 1 d . . .
O1 O 0.8638(2) 0.35809(10) 0.8392(2) 0.0249(4) Uani 1 1 d . . .
O2 O 0.6640(3) 0.39313(12) 0.9103(2) 0.0345(5) Uani 1 1 d . . .
O3 O 0.9154(3) 0.43660(16) 1.0210(4) 0.0683(10) Uani 1 1 d . . .
O4 O 0.9177(2) 0.21535(10) 0.8851(2) 0.0221(4) Uani 1 1 d . . .
O5 O 1.0674(2) 0.21046(11) 1.1347(2) 0.0269(4) Uani 1 1 d . . .
O6 O 0.8064(2) 0.25345(12) 0.5447(2) 0.0280(4) Uani 1 1 d . . .
N1 N 0.5702(3) 0.18886(12) 0.6687(2) 0.0188(5) Uani 1 1 d . . .
N2 N 0.5232(3) 0.32539(12) 0.5930(2) 0.0195(5) Uani 1 1 d . . .
N3 N 0.4844(3) 0.39268(12) 0.5479(3) 0.0215(5) Uani 1 1 d . . .
N4 N 0.3290(3) 0.39011(12) 0.4338(3) 0.0197(5) Uani 1 1 d . . .
N5 N 0.8138(3) 0.39702(12) 0.9277(3) 0.0286(5) Uani 1 1 d . . .
N6 N 0.9334(3) 0.22362(11) 1.0268(3) 0.0199(5) Uani 1 1 d . . .
C1 C 0.2687(3) 0.32185(14) 0.4058(3) 0.0198(5) Uani 1 1 d . . .
H1 H 0.1624 0.3063 0.3309 0.024 Uiso 1 1 calc R . .
C2 C 0.3948(3) 0.28008(14) 0.5094(3) 0.0191(5) Uani 1 1 d . . .
C3 C 0.4177(3) 0.20308(15) 0.5528(3) 0.0202(5) Uani 1 1 d . . .
C4 C 0.2972(3) 0.15016(15) 0.4870(3) 0.0239(6) Uani 1 1 d . . .
H4 H 0.1901 0.1616 0.4075 0.029 Uiso 1 1 calc R . .
C5 C 0.3374(3) 0.07987(15) 0.5407(3) 0.0245(6) Uani 1 1 d . . .
H5 H 0.2574 0.0422 0.4974 0.029 Uiso 1 1 calc R . .
C6 C 0.4942(3) 0.06437(15) 0.6575(3) 0.0248(6) Uani 1 1 d . . .
H6 H 0.5234 0.0162 0.6941 0.030 Uiso 1 1 calc R . .
C7 C 0.6070(3) 0.12062(14) 0.7194(3) 0.0224(6) Uani 1 1 d . . .
H7 H 0.7139 0.1105 0.8005 0.027 Uiso 1 1 calc R . .
C8 C 0.2389(3) 0.45716(14) 0.3676(3) 0.0216(5) Uani 1 1 d . . .
H8A H 0.1765 0.4511 0.2535 0.026 Uiso 1 1 calc R . .
H8B H 0.3216 0.4967 0.3851 0.026 Uiso 1 1 calc R . .
C9 C 0.1159(3) 0.47827(13) 0.4386(3) 0.0187(5) Uani 1 1 d . . .
C10 C -0.0130(3) 0.52619(15) 0.3577(3) 0.0230(6) Uani 1 1 d . . .
H10 H -0.0223 0.5446 0.2597 0.028 Uiso 1 1 calc R . .
C11 C -0.1287(3) 0.54770(14) 0.4175(3) 0.0217(5) Uani 1 1 d . . .
H11 H -0.2168 0.5802 0.3600 0.026 Uiso 1 1 calc R . .


_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 1.9412(18) . ?
Cu1 N2 1.983(2) . ?
Cu1 O4 1.9919(18) . ?
Cu1 N1 2.004(2) . ?
Cu1 O6 2.3063(18) . ?
O1 N5 1.296(3) . ?
O2 N5 1.243(3) . ?
O3 N5 1.206(3) . ?
O4 N6 1.287(3) . ?
O5 N6 1.217(3) . ?
O6 N6 1.252(3) 4_565 ?
N1 C7 1.340(3) . ?
N1 C3 1.355(3) . ?
N2 N3 1.313(3) . ?
N2 C2 1.360(3) . ?
N3 N4 1.341(3) . ?
N4 C1 1.350(3) . ?
N4 C8 1.462(3) . ?
N6 O6 1.252(3) 4_566 ?
C1 C2 1.370(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.471(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.387(4) . ?
C9 C11 1.391(4) 3_566 ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C9 1.391(4) 3_566 ?
C11 H11 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
O1 Cu1 N2 98.98(8) . . ?
O1 Cu1 O4 86.00(8) . . ?
N2 Cu1 O4 174.30(8) . . ?
O1 Cu1 N1 173.96(8) . . ?
N2 Cu1 N1 81.68(9) . . ?
O4 Cu1 N1 93.66(8) . . ?
O1 Cu1 O6 98.92(8) . . ?
N2 Cu1 O6 87.67(8) . . ?
O4 Cu1 O6 88.82(8) . . ?
N1 Cu1 O6 87.09(8) . . ?
N5 O1 Cu1 114.61(16) . . ?
N6 O4 Cu1 108.54(14) . . ?
N6 O6 Cu1 129.27(17) 4_565 . ?
C7 N1 C3 118.8(2) . . ?
C7 N1 Cu1 125.99(18) . . ?
C3 N1 Cu1 115.17(17) . . ?
N3 N2 C2 110.7(2) . . ?
N3 N2 Cu1 135.77(17) . . ?
C2 N2 Cu1 113.47(17) . . ?
N2 N3 N4 105.5(2) . . ?
N3 N4 C1 112.0(2) . . ?
N3 N4 C8 120.1(2) . . ?
C1 N4 C8 127.6(2) . . ?
O3 N5 O2 123.3(3) . . ?
O3 N5 O1 117.7(3) . . ?
O2 N5 O1 119.0(2) . . ?
O5 N6 O6 123.6(2) . 4_566 ?
O5 N6 O4 120.0(2) . . ?
O6 N6 O4 116.4(2) 4_566 . ?
N4 C1 C2 104.7(2) . . ?
N4 C1 H1 127.7 . . ?
C2 C1 H1 127.7 . . ?
N2 C2 C1 107.1(2) . . ?
N2 C2 C3 116.6(2) . . ?
C1 C2 C3 136.1(2) . . ?
N1 C3 C4 122.5(2) . . ?
N1 C3 C2 112.8(2) . . ?
C4 C3 C2 124.6(2) . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 C6 122.1(2) . . ?
N1 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N4 C8 C9 112.4(2) . . ?
N4 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C11 118.8(2) . 3_566 ?
C10 C9 C8 118.6(2) . . ?
C11 C9 C8 122.7(2) 3_566 . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C9 120.2(2) . 3_566 ?
C10 C11 H11 119.9 . . ?
C9 C11 H11 119.9 3_566 . ?

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 O1 N5 71.47(18) . . . . ?
O4 Cu1 O1 N5 -111.33(17) . . . . ?
O6 Cu1 O1 N5 160.50(17) . . . . ?
O1 Cu1 O4 N6 70.14(16) . . . . ?
N1 Cu1 O4 N6 -103.82(16) . . . . ?
O6 Cu1 O4 N6 169.17(16) . . . . ?
O1 Cu1 O6 N6 16.3(2) . . . 4_565 ?
N2 Cu1 O6 N6 115.1(2) . . . 4_565 ?
O4 Cu1 O6 N6 -69.4(2) . . . 4_565 ?
N1 Cu1 O6 N6 -163.1(2) . . . 4_565 ?
N2 Cu1 N1 C7 -178.3(2) . . . . ?
O4 Cu1 N1 C7 5.0(2) . . . . ?
O6 Cu1 N1 C7 93.7(2) . . . . ?
N2 Cu1 N1 C3 2.80(17) . . . . ?
O4 Cu1 N1 C3 -173.90(17) . . . . ?
O6 Cu1 N1 C3 -85.27(18) . . . . ?
O1 Cu1 N2 N3 4.5(3) . . . . ?
N1 Cu1 N2 N3 178.4(3) . . . . ?
O6 Cu1 N2 N3 -94.2(2) . . . . ?
O1 Cu1 N2 C2 -177.94(17) . . . . ?
N1 Cu1 N2 C2 -4.01(17) . . . . ?
O6 Cu1 N2 C2 83.39(17) . . . . ?
C2 N2 N3 N4 -0.1(3) . . . . ?
Cu1 N2 N3 N4 177.56(18) . . . . ?
N2 N3 N4 C1 0.0(3) . . . . ?
N2 N3 N4 C8 173.5(2) . . . . ?
Cu1 O1 N5 O3 160.1(2) . . . . ?
Cu1 O1 N5 O2 -21.5(3) . . . . ?
Cu1 O4 N6 O5 -158.93(18) . . . . ?
Cu1 O4 N6 O6 19.9(2) . . . 4_566 ?
N3 N4 C1 C2 0.1(3) . . . . ?
C8 N4 C1 C2 -172.8(2) . . . . ?
N3 N2 C2 C1 0.2(3) . . . . ?
Cu1 N2 C2 C1 -178.04(16) . . . . ?
N3 N2 C2 C3 -177.2(2) . . . . ?
Cu1 N2 C2 C3 4.6(3) . . . . ?
N4 C1 C2 N2 -0.2(3) . . . . ?
N4 C1 C2 C3 176.4(3) . . . . ?
C7 N1 C3 C4 1.4(4) . . . . ?
Cu1 N1 C3 C4 -179.6(2) . . . . ?
C7 N1 C3 C2 179.9(2) . . . . ?
Cu1 N1 C3 C2 -1.1(3) . . . . ?
N2 C2 C3 N1 -2.4(3) . . . . ?
C1 C2 C3 N1 -178.7(3) . . . . ?
N2 C2 C3 C4 176.1(2) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
N1 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C5 -179.8(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C3 N1 C7 C6 -0.1(4) . . . . ?
Cu1 N1 C7 C6 -179.04(19) . . . . ?
C5 C6 C7 N1 -0.9(4) . . . . ?
N3 N4 C8 C9 -97.7(3) . . . . ?
C1 N4 C8 C9 74.7(3) . . . . ?
N4 C8 C9 C10 -160.4(2) . . . . ?
N4 C8 C9 C11 20.5(3) . . . 3_566 ?
C11 C9 C10 C11 -0.5(4) 3_566 . . . ?
C8 C9 C10 C11 -179.7(2) . . . . ?
C9 C10 C11 C9 0.6(4) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.097
# END OF CIF
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1006172'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 Cu2 N18, 4(P F6), 4(C H Cl3)'
_chemical_formula_sum            'C52 H46 Cl12 Cu2 F24 N18 P4'
_chemical_formula_weight         2055.43

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb '
_symmetry_space_group_name_H-M   'P 21   '

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

_cell_length_a                   13.384(2)
_cell_length_b                   19.582(3)
_cell_length_c                   14.839(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.339(5)
_cell_angle_gamma                90
_cell_volume                     3813.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2044
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62563
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         30.55
_reflns_number_total             19959
_reflns_number_gt                18997
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;The crystal is an inversion twin with nearly equal components, as evidenced
by the value of the Flack parameter, 0.485(6). The structure also has an
approximate inversion center, with 82% fit to P 21/c.,Twin
;

_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)+(0.0456P)²+2.6516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details '8051 Friedel pairs (Flack, 1983) '
_refine_ls_abs_structure_Flack   0.485(6)
_refine_ls_number_reflns         19959
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.648959(19) 0.635870(14) 0.830957(16) 0.01087(5) Uani 1 1 d . . .
Cu2 Cu 0.862815(19) 0.650378(14) 0.667986(16) 0.01139(6) Uani 1 1 d . . .
N1 N 0.71788(14) 0.59544(11) 0.95415(12) 0.0130(3) Uani 1 1 d . . .
N2 N 0.62455(14) 0.53706(11) 0.80325(12) 0.0122(3) Uani 1 1 d . . .
N3 N 0.57646(14) 0.50212(11) 0.73266(12) 0.0125(3) Uani 1 1 d . . .
N4 N 0.57635(14) 0.43746(11) 0.76076(12) 0.0129(3) Uani 1 1 d . . .
N5 N 0.72670(13) 0.46349(11) 0.61095(12) 0.0114(3) Uani 1 1 d . . .
N6 N 0.73090(14) 0.52810(11) 0.58396(12) 0.0130(3) Uani 1 1 d . . .
N7 N 0.79542(14) 0.55920(11) 0.64963(12) 0.0128(3) Uani 1 1 d . . .
N8 N 0.91583(14) 0.60935(11) 0.79497(12) 0.0140(4) Uani 1 1 d . . .
N9 N 0.59608(14) 0.67217(11) 0.70108(12) 0.0127(3) Uani 1 1 d . . .
N10 N 0.70770(14) 0.72958(11) 0.84625(12) 0.0125(3) Uani 1 1 d . . .
N11 N 0.76371(14) 0.76531(11) 0.91296(12) 0.0145(4) Uani 1 1 d . . .
N12 N 0.75983(14) 0.82950(11) 0.88323(12) 0.0137(4) Uani 1 1 d . . .
N13 N 0.92667(14) 0.84637(11) 0.75629(12) 0.0133(3) Uani 1 1 d . . .
N14 N 0.92953(15) 0.78038(11) 0.77863(12) 0.0143(4) Uani 1 1 d . . .
N15 N 0.88570(14) 0.74817(11) 0.70367(12) 0.0127(3) Uani 1 1 d . . .
N16 N 0.79595(14) 0.69571(11) 0.54743(12) 0.0132(3) Uani 1 1 d . . .
N17 N 0.50318(15) 0.65217(13) 0.87317(14) 0.0194(4) Uani 1 1 d . . .
N18 N 1.00348(16) 0.63107(13) 0.62074(14) 0.0212(4) Uani 1 1 d . . .
C1 C 0.76385(17) 0.62985(14) 1.02909(14) 0.0165(4) Uani 1 1 d . . .
H1 H 0.7722 0.6778 1.0246 0.020 Uiso 1 1 calc R . .
C2 C 0.7997(2) 0.59819(14) 1.11284(15) 0.0194(5) Uani 1 1 d . . .
H2 H 0.8325 0.6240 1.1644 0.023 Uiso 1 1 calc R . .
C3 C 0.78689(19) 0.52846(14) 1.12015(15) 0.0185(5) Uani 1 1 d . . .
H3 H 0.8101 0.5059 1.1771 0.022 Uiso 1 1 calc R . .
C4 C 0.73983(18) 0.49188(14) 1.04362(15) 0.0162(4) Uani 1 1 d . . .
H4 H 0.7306 0.4439 1.0469 0.019 Uiso 1 1 calc R . .
C5 C 0.70644(16) 0.52723(13) 0.96178(14) 0.0132(4) Uani 1 1 d . . .
C6 C 0.65477(16) 0.49472(12) 0.87622(14) 0.0124(4) Uani 1 1 d . . .
C7 C 0.62438(16) 0.42998(13) 0.84908(14) 0.0136(4) Uani 1 1 d . . .
H7 H 0.6347 0.3892 0.8843 0.016 Uiso 1 1 calc R . .
C8 C 0.52354(16) 0.38597(13) 0.69595(15) 0.0142(4) Uani 1 1 d . . .
H8A H 0.4864 0.4094 0.6403 0.017 Uiso 1 1 calc R . .
H8B H 0.4727 0.3620 0.7247 0.017 Uiso 1 1 calc R . .
C9 C 0.59487(16) 0.33388(13) 0.66787(14) 0.0131(4) Uani 1 1 d . . .
C10 C 0.59869(18) 0.26893(14) 0.70699(15) 0.0168(4) Uani 1 1 d . . .
H10 H 0.5589 0.2593 0.7519 0.020 Uiso 1 1 calc R . .
C11 C 0.65969(19) 0.21815(14) 0.68136(16) 0.0189(4) Uani 1 1 d . . .
H11 H 0.6607 0.1739 0.7078 0.023 Uiso 1 1 calc R . .
C12 C 0.71922(19) 0.23219(14) 0.61696(17) 0.0208(5) Uani 1 1 d . . .
H12 H 0.7621 0.1978 0.6001 0.025 Uiso 1 1 calc R . .
C13 C 0.71628(16) 0.29628(14) 0.57728(15) 0.0172(4) Uani 1 1 d . . .
H13 H 0.7571 0.3054 0.5330 0.021 Uiso 1 1 calc R . .
C14 C 0.65433(16) 0.34763(13) 0.60132(14) 0.0131(4) Uani 1 1 d . . .
C15 C 0.65374(17) 0.41624(13) 0.55503(15) 0.0157(4) Uani 1 1 d . . .
H15A H 0.6720 0.4103 0.4940 0.019 Uiso 1 1 calc R . .
H15B H 0.5844 0.4360 0.5456 0.019 Uiso 1 1 calc R . .
C16 C 0.78805(15) 0.45196(13) 0.69361(14) 0.0125(4) Uani 1 1 d . . .
H16 H 0.7990 0.4102 0.7266 0.015 Uiso 1 1 calc R . .
C17 C 0.83089(15) 0.51450(13) 0.71877(14) 0.0120(4) Uani 1 1 d . . .
C18 C 0.89411(16) 0.54228(13) 0.80158(14) 0.0124(4) Uani 1 1 d . . .
C19 C 0.92409(17) 0.50516(14) 0.88214(15) 0.0160(4) Uani 1 1 d . . .
H19 H 0.9086 0.4579 0.8846 0.019 Uiso 1 1 calc R . .
C20 C 0.97738(18) 0.53907(14) 0.95895(16) 0.0182(5) Uani 1 1 d . . .
H20 H 0.9970 0.5155 1.0156 0.022 Uiso 1 1 calc R . .
C21 C 1.00169(19) 0.60725(14) 0.95255(16) 0.0194(5) Uani 1 1 d . . .
H21 H 1.0393 0.6308 1.0043 0.023 Uiso 1 1 calc R . .
C22 C 0.97021(17) 0.64096(14) 0.86924(15) 0.0181(4) Uani 1 1 d . . .
H22 H 0.9876 0.6877 0.8646 0.022 Uiso 1 1 calc R . .
C23 C 0.54461(17) 0.63817(14) 0.62819(15) 0.0168(4) Uani 1 1 d . . .
H23 H 0.5316 0.5909 0.6345 0.020 Uiso 1 1 calc R . .
C24 C 0.50959(18) 0.66932(14) 0.54381(16) 0.0179(4) Uani 1 1 d . . .
H24 H 0.4741 0.6437 0.4932 0.022 Uiso 1 1 calc R . .
C25 C 0.52727(17) 0.73860(14) 0.53473(15) 0.0160(4) Uani 1 1 d . . .
H25 H 0.5042 0.7609 0.4776 0.019 Uiso 1 1 calc R . .
C26 C 0.57891(16) 0.77505(13) 0.60975(14) 0.0138(4) Uani 1 1 d . . .
H26 H 0.5913 0.8226 0.6054 0.017 Uiso 1 1 calc R . .
C27 C 0.61207(15) 0.73985(12) 0.69167(14) 0.0118(4) Uani 1 1 d . . .
C28 C 0.67010(15) 0.77145(12) 0.77447(14) 0.0123(4) Uani 1 1 d . . .
C29 C 0.70204(17) 0.83650(13) 0.79804(14) 0.0137(4) Uani 1 1 d . . .
H29 H 0.6872 0.8771 0.7629 0.016 Uiso 1 1 calc R . .
C30 C 0.81211(19) 0.88343(14) 0.94468(15) 0.0196(5) Uani 1 1 d . . .
H30A H 0.8795 0.8665 0.9766 0.023 Uiso 1 1 calc R . .
H30B H 0.7716 0.8944 0.9918 0.023 Uiso 1 1 calc R . .
C31 C 0.82610(17) 0.94728(13) 0.89135(14) 0.0155(4) Uani 1 1 d . . .
C32 C 0.76439(18) 1.00367(14) 0.89949(15) 0.0182(4) Uani 1 1 d . . .
H32 H 0.7135 1.0000 0.9357 0.022 Uiso 1 1 calc R . .
C33 C 0.77603(19) 1.06488(14) 0.85567(16) 0.0197(5) Uani 1 1 d . . .
H33 H 0.7345 1.1030 0.8632 0.024 Uiso 1 1 calc R . .
C34 C 0.84816(19) 1.07028(14) 0.80110(16) 0.0190(5) Uani 1 1 d . . .
H34 H 0.8553 1.1118 0.7698 0.023 Uiso 1 1 calc R . .
C35 C 0.91019(17) 1.01501(13) 0.79200(15) 0.0152(4) Uani 1 1 d . . .
H35 H 0.9602 1.0193 0.7549 0.018 Uiso 1 1 calc R . .
C36 C 0.90046(17) 0.95319(13) 0.83635(14) 0.0139(4) Uani 1 1 d . . .
C37 C 0.97253(17) 0.89636(13) 0.82698(15) 0.0156(4) Uani 1 1 d . . .
H37A H 1.0349 0.9156 0.8104 0.019 Uiso 1 1 calc R . .
H37B H 0.9926 0.8728 0.8868 0.019 Uiso 1 1 calc R . .
C38 C 0.88111(17) 0.85748(13) 0.66786(14) 0.0135(4) Uani 1 1 d . . .
H38 H 0.8696 0.8999 0.6365 0.016 Uiso 1 1 calc R . .
C39 C 0.85522(16) 0.79316(13) 0.63371(14) 0.0130(4) Uani 1 1 d . . .
C40 C 0.80582(16) 0.76449(13) 0.54622(14) 0.0124(4) Uani 1 1 d . . .
C41 C 0.77209(17) 0.80319(14) 0.46770(14) 0.0172(4) Uani 1 1 d . . .
H41 H 0.7798 0.8514 0.4686 0.021 Uiso 1 1 calc R . .
C42 C 0.72663(18) 0.76923(14) 0.38755(15) 0.0183(5) Uani 1 1 d . . .
H42 H 0.7028 0.7941 0.3326 0.022 Uiso 1 1 calc R . .
C43 C 0.71665(19) 0.69919(15) 0.38885(15) 0.0194(5) Uani 1 1 d . . .
H43 H 0.6855 0.6755 0.3347 0.023 Uiso 1 1 calc R . .
C44 C 0.75241(17) 0.66306(14) 0.46988(15) 0.0163(4) Uani 1 1 d . . .
H44 H 0.7459 0.6148 0.4702 0.020 Uiso 1 1 calc R . .
C45 C 0.43378(18) 0.65931(15) 0.90579(16) 0.0206(5) Uani 1 1 d . . .
C46 C 0.3458(2) 0.66681(19) 0.9485(2) 0.0328(7) Uani 1 1 d . . .
H46A H 0.3357 0.6246 0.9810 0.049 Uiso 1 1 calc R . .
H46B H 0.2853 0.6760 0.9011 0.049 Uiso 1 1 calc R . .
H46C H 0.3571 0.7049 0.9922 0.049 Uiso 1 1 calc R . .
C47 C 1.0749(2) 0.62021(15) 0.59216(17) 0.0221(5) Uani 1 1 d . . .
C48 C 1.1672(2) 0.6073(2) 0.5561(2) 0.0349(7) Uani 1 1 d . . .
H48A H 1.2102 0.6482 0.5640 0.052 Uiso 1 1 calc R . .
H48B H 1.1485 0.5959 0.4906 0.052 Uiso 1 1 calc R . .
H48C H 1.2047 0.5691 0.5895 0.052 Uiso 1 1 calc R . .
P1 P 0.64284(4) 0.99336(3) 0.55753(4) 0.01441(11) Uani 1 1 d . . .
F1 F 0.61901(12) 1.02412(9) 0.45580(10) 0.0235(3) Uani 1 1 d . . .
F2 F 0.53208(12) 1.01639(10) 0.57075(12) 0.0301(4) Uani 1 1 d . . .
F3 F 0.66532(14) 0.96128(10) 0.65922(10) 0.0293(4) Uani 1 1 d . . .
F4 F 0.75257(11) 0.96900(9) 0.54349(11) 0.0262(3) Uani 1 1 d . . .
F5 F 0.59637(13) 0.92098(9) 0.51759(11) 0.0267(3) Uani 1 1 d . . .
F6 F 0.68920(14) 1.06463(9) 0.59675(11) 0.0290(4) Uani 1 1 d . . .
P2 P 0.58443(5) 0.80753(4) 0.07394(4) 0.02106(13) Uani 1 1 d . . .
F7 F 0.70542(11) 0.81631(11) 0.08966(11) 0.0308(4) Uani 1 1 d . . .
F8 F 0.59651(15) 0.78856(15) 0.18137(11) 0.0479(6) Uani 1 1 d . . .
F9 F 0.46375(12) 0.79951(12) 0.06104(13) 0.0380(5) Uani 1 1 d . . .
F10 F 0.57416(15) 0.82545(14) -0.03156(13) 0.0461(6) Uani 1 1 d . . .
F11 F 0.57342(16) 0.88593(13) 0.1004(2) 0.0563(7) Uani 1 1 d . . .
F12 F 0.59531(15) 0.72928(11) 0.05211(14) 0.0396(4) Uani 1 1 d . . .
P3 P 0.92432(5) 0.46550(4) 0.43488(5) 0.02508(14) Uani 1 1 d . . .
F13 F 0.85505(15) 0.53075(12) 0.40713(15) 0.0426(5) Uani 1 1 d . . .
F14 F 0.90882(14) 0.44467(11) 0.32784(11) 0.0322(4) Uani 1 1 d . . .
F15 F 1.02252(15) 0.50903(14) 0.42348(14) 0.0459(6) Uani 1 1 d . . .
F16 F 0.82604(17) 0.42226(13) 0.44377(15) 0.0480(6) Uani 1 1 d . . .
F17 F 0.99594(19) 0.40130(14) 0.46217(15) 0.0554(7) Uani 1 1 d . . .
F18 F 0.93912(15) 0.48633(13) 0.54043(13) 0.0426(5) Uani 1 1 d . . .
P4 P 0.13996(5) 0.79064(4) 0.07189(4) 0.01698(12) Uani 1 1 d . . .
F19 F 0.12302(17) 0.75331(12) -0.02524(11) 0.0407(5) Uani 1 1 d . . .
F20 F 0.1011(2) 0.72580(12) 0.11893(13) 0.0578(7) Uani 1 1 d . . .
F21 F 0.15891(19) 0.82788(12) 0.17010(12) 0.0444(5) Uani 1 1 d . . .
F22 F 0.1772(3) 0.85681(15) 0.02694(17) 0.0864(12) Uani 1 1 d . . .
F23 F 0.25103(18) 0.7627(2) 0.09560(17) 0.0911(13) Uani 1 1 d . . .
F24 F 0.0284(2) 0.8192(2) 0.04946(18) 0.0862(12) Uani 1 1 d . . .
C49 C 0.4762(2) 0.02228(19) 0.77264(19) 0.0304(6) Uani 1 1 d . . .
H49 H 0.5310 0.0217 0.7356 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.35832(5) 0.01156(5) 0.69786(5) 0.03196(15) Uani 1 1 d . . .
Cl2 Cl 0.47994(6) 0.10147(6) 0.82940(6) 0.0449(2) Uani 1 1 d . . .
Cl3 Cl 0.49783(6) -0.04603(6) 0.85223(6) 0.0438(2) Uani 1 1 d . . .
C50 C 0.99652(19) 0.74659(16) 0.29713(17) 0.0247(5) Uani 1 1 d . . .
H50 H 1.0566 0.7491 0.2664 0.030 Uiso 1 1 calc R . .
Cl4 Cl 0.88604(5) 0.76900(4) 0.21646(4) 0.02745(13) Uani 1 1 d . . .
Cl5 Cl 0.98576(5) 0.66226(4) 0.33630(5) 0.03145(15) Uani 1 1 d . . .
Cl6 Cl 1.01639(5) 0.80304(5) 0.39062(5) 0.03525(17) Uani 1 1 d . . .
C51 C 0.2522(2) 0.8222(2) 0.7212(2) 0.0384(8) Uani 1 1 d D . .
H51 H 0.2401 0.8691 0.6948 0.046 Uiso 0.634(5) 1 calc PR A 1
H51A H 0.2292 0.8674 0.6933 0.046 Uiso 0.366(5) 1 calc PR A 2
Cl7 Cl 0.14625(12) 0.77070(10) 0.66149(16) 0.0442(4) Uani 0.634(5) 1 d PD A 1
Cl8 Cl 0.24591(19) 0.82993(8) 0.83187(10) 0.0457(6) Uani 0.634(5) 1 d PD A 1
Cl9 Cl 0.3627(2) 0.79486(17) 0.6912(3) 0.0451(7) Uani 0.634(5) 1 d PD A 1
Cl7A Cl 0.1577(2) 0.7646(2) 0.7215(6) 0.0750(18) Uani 0.366(5) 1 d PD A 2
Cl8A Cl 0.3188(4) 0.82573(15) 0.84963(17) 0.0596(14) Uani 0.366(5) 1 d PD A 2
Cl9A Cl 0.3500(6) 0.7819(5) 0.6744(6) 0.102(3) Uani 0.366(5) 1 d PD A 2
C52 C 0.2381(2) 0.46279(19) 0.78003(18) 0.0300(6) Uani 1 1 d . . .
H52 H 0.2649 0.4184 0.8082 0.036 Uiso 1 1 calc R . .
Cl10 Cl 0.15052(13) 0.44626(6) 0.67895(7) 0.0790(5) Uani 1 1 d . . .
Cl11 Cl 0.34021(7) 0.51134(7) 0.75737(9) 0.0668(4) Uani 1 1 d . . .
Cl12 Cl 0.17765(9) 0.50588(7) 0.85660(6) 0.0581(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 N10 1.992(2) . ?
Cu1 N2 1.992(2) . ?
Cu1 N1 2.0387(19) . ?
Cu1 N9 2.0455(19) . ?
Cu1 N17 2.187(2) . ?
Cu2 N15 1.994(2) . ?
Cu2 N7 1.995(2) . ?
Cu2 N16 2.0395(19) . ?
Cu2 N8 2.0430(19) . ?
Cu2 N18 2.168(2) . ?
N1 C1 1.342(3) . ?
N1 C5 1.352(3) . ?
N2 N3 1.309(3) . ?
N2 C6 1.361(3) . ?
N3 N4 1.333(3) . ?
N4 C7 1.349(3) . ?
N4 C8 1.474(3) . ?
N5 N6 1.332(3) . ?
N5 C16 1.354(3) . ?
N5 C15 1.476(3) . ?
N6 N7 1.317(3) . ?
N7 C17 1.361(3) . ?
N8 C22 1.346(3) . ?
N8 C18 1.353(3) . ?
N9 C23 1.340(3) . ?
N9 C27 1.354(3) . ?
N10 N11 1.319(3) . ?
N10 C28 1.360(3) . ?
N11 N12 1.330(3) . ?
N12 C29 1.353(3) . ?
N12 C30 1.478(3) . ?
N13 N14 1.333(3) . ?
N13 C38 1.351(3) . ?
N13 C37 1.477(3) . ?
N14 N15 1.313(3) . ?
N15 C39 1.362(3) . ?
N16 C44 1.345(3) . ?
N16 C40 1.354(3) . ?
N17 C45 1.137(3) . ?
N18 C47 1.140(3) . ?
C1 C2 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(3) . ?
C6 C7 1.368(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.395(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.508(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.373(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.454(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.456(3) . ?
C28 C29 1.367(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.511(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.398(4) . ?
C31 C36 1.410(3) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.497(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.376(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.449(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.450(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.461(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 F6 1.5906(18) . ?
P1 F4 1.5964(16) . ?
P1 F2 1.5980(16) . ?
P1 F1 1.5981(15) . ?
P1 F3 1.6073(16) . ?
P1 F5 1.6131(18) . ?
P2 F12 1.579(2) . ?
P2 F10 1.5838(19) . ?
P2 F9 1.5963(18) . ?
P2 F11 1.599(2) . ?
P2 F7 1.5993(17) . ?
P2 F8 1.6138(19) . ?
P3 F17 1.585(2) . ?
P3 F13 1.585(2) . ?
P3 F16 1.591(2) . ?
P3 F18 1.593(2) . ?
P3 F15 1.603(2) . ?
P3 F14 1.6133(18) . ?
P4 F23 1.558(2) . ?
P4 F24 1.568(2) . ?
P4 F22 1.582(2) . ?
P4 F20 1.585(2) . ?
P4 F19 1.5921(18) . ?
P4 F21 1.6045(19) . ?
C49 Cl1 1.753(3) . ?
C49 Cl2 1.761(4) . ?
C49 Cl3 1.770(3) . ?
C49 H49 1.0000 . ?
C50 Cl6 1.753(3) . ?
C50 Cl4 1.765(3) . ?
C50 Cl5 1.766(3) . ?
C50 H50 1.0000 . ?
C51 Cl8 1.668(3) . ?
C51 Cl7A 1.696(5) . ?
C51 Cl9 1.711(4) . ?
C51 Cl9A 1.781(7) . ?
C51 Cl7 1.822(4) . ?
C51 Cl8A 1.940(5) . ?
C51 H51 1.0000 . ?
C51 H51A 1.0000 . ?
C52 Cl12 1.738(3) . ?
C52 Cl10 1.743(3) . ?
C52 Cl11 1.751(3) . ?
C52 H52 1.0000 . ?

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
N10 Cu1 N2 164.51(8) . . ?
N10 Cu1 N1 99.02(8) . . ?
N2 Cu1 N1 80.49(8) . . ?
N10 Cu1 N9 80.96(8) . . ?
N2 Cu1 N9 97.51(8) . . ?
N1 Cu1 N9 172.53(8) . . ?
N10 Cu1 N17 100.80(8) . . ?
N2 Cu1 N17 94.68(8) . . ?
N1 Cu1 N17 94.11(8) . . ?
N9 Cu1 N17 93.23(8) . . ?
N15 Cu2 N7 159.62(8) . . ?
N15 Cu2 N16 80.38(8) . . ?
N7 Cu2 N16 99.28(8) . . ?
N15 Cu2 N8 97.20(8) . . ?
N7 Cu2 N8 80.77(8) . . ?
N16 Cu2 N8 173.27(8) . . ?
N15 Cu2 N18 98.95(9) . . ?
N7 Cu2 N18 101.41(9) . . ?
N16 Cu2 N18 92.95(8) . . ?
N8 Cu2 N18 93.64(8) . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Cu1 126.95(18) . . ?
C5 N1 Cu1 114.84(15) . . ?
N3 N2 C6 109.9(2) . . ?
N3 N2 Cu1 135.04(16) . . ?
C6 N2 Cu1 114.62(15) . . ?
N2 N3 N4 106.05(17) . . ?
N3 N4 C7 112.17(19) . . ?
N3 N4 C8 118.38(18) . . ?
C7 N4 C8 129.4(2) . . ?
N6 N5 C16 112.15(19) . . ?
N6 N5 C15 119.26(17) . . ?
C16 N5 C15 128.4(2) . . ?
N7 N6 N5 106.08(17) . . ?
N6 N7 C17 109.9(2) . . ?
N6 N7 Cu2 136.70(16) . . ?
C17 N7 Cu2 113.04(15) . . ?
C22 N8 C18 118.5(2) . . ?
C22 N8 Cu2 127.45(18) . . ?
C18 N8 Cu2 114.08(14) . . ?
C23 N9 C27 118.0(2) . . ?
C23 N9 Cu1 128.01(17) . . ?
C27 N9 Cu1 113.88(14) . . ?
N11 N10 C28 109.6(2) . . ?
N11 N10 Cu1 136.69(16) . . ?
C28 N10 Cu1 112.91(15) . . ?
N10 N11 N12 105.85(17) . . ?
N11 N12 C29 112.55(19) . . ?
N11 N12 C30 119.20(18) . . ?
C29 N12 C30 128.2(2) . . ?
N14 N13 C38 112.53(19) . . ?
N14 N13 C37 118.57(18) . . ?
C38 N13 C37 128.9(2) . . ?
N15 N14 N13 105.60(18) . . ?
N14 N15 C39 110.6(2) . . ?
N14 N15 Cu2 134.92(16) . . ?
C39 N15 Cu2 114.30(15) . . ?
C44 N16 C40 119.2(2) . . ?
C44 N16 Cu2 125.81(18) . . ?
C40 N16 Cu2 114.68(14) . . ?
C45 N17 Cu1 171.6(2) . . ?
C47 N18 Cu2 177.0(2) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 C6 113.5(2) . . ?
C4 C5 C6 123.7(2) . . ?
N2 C6 C7 107.81(19) . . ?
N2 C6 C5 116.1(2) . . ?
C7 C6 C5 136.0(2) . . ?
N4 C7 C6 104.0(2) . . ?
N4 C7 H7 128.0 . . ?
C6 C7 H7 128.0 . . ?
N4 C8 C9 113.19(17) . . ?
N4 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 C8 118.3(2) . . ?
C14 C9 C8 122.6(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.2(2) . . ?
C13 C14 C15 118.4(2) . . ?
C9 C14 C15 122.4(2) . . ?
N5 C15 C14 111.02(17) . . ?
N5 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N5 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N5 C16 C17 104.1(2) . . ?
N5 C16 H16 127.9 . . ?
C17 C16 H16 127.9 . . ?
N7 C17 C16 107.67(18) . . ?
N7 C17 C18 117.1(2) . . ?
C16 C17 C18 134.9(2) . . ?
N8 C18 C19 122.7(2) . . ?
N8 C18 C17 113.56(19) . . ?
C19 C18 C17 123.6(2) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N8 C22 C21 122.0(2) . . ?
N8 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N9 C23 C24 122.6(2) . . ?
N9 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 118.0(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
N9 C27 C26 123.0(2) . . ?
N9 C27 C28 113.44(19) . . ?
C26 C27 C28 123.5(2) . . ?
N10 C28 C29 108.21(19) . . ?
N10 C28 C27 117.3(2) . . ?
C29 C28 C27 134.4(2) . . ?
N12 C29 C28 103.7(2) . . ?
N12 C29 H29 128.1 . . ?
C28 C29 H29 128.1 . . ?
N12 C30 C31 111.13(18) . . ?
N12 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N12 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 C30 118.2(2) . . ?
C36 C31 C30 123.0(2) . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 C37 118.6(2) . . ?
C31 C36 C37 122.2(2) . . ?
N13 C37 C36 111.92(18) . . ?
N13 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
N13 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N13 C38 C39 104.1(2) . . ?
N13 C38 H38 128.0 . . ?
C39 C38 H38 128.0 . . ?
N15 C39 C38 107.18(19) . . ?
N15 C39 C40 116.6(2) . . ?
C38 C39 C40 136.2(2) . . ?
N16 C40 C41 122.5(2) . . ?
N16 C40 C39 113.70(19) . . ?
C41 C40 C39 123.8(2) . . ?
C40 C41 C42 118.1(2) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 119.9(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
N16 C44 C43 120.9(2) . . ?
N16 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
N17 C45 C46 178.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N18 C47 C48 179.1(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F6 P1 F4 90.41(10) . . ?
F6 P1 F2 90.69(11) . . ?
F4 P1 F2 178.90(11) . . ?
F6 P1 F1 90.34(10) . . ?
F4 P1 F1 90.41(9) . . ?
F2 P1 F1 89.53(9) . . ?
F6 P1 F3 90.68(10) . . ?
F4 P1 F3 89.92(9) . . ?
F2 P1 F3 90.12(9) . . ?
F1 P1 F3 178.93(11) . . ?
F6 P1 F5 179.70(11) . . ?
F4 P1 F5 89.29(10) . . ?
F2 P1 F5 89.61(10) . . ?
F1 P1 F5 89.61(9) . . ?
F3 P1 F5 89.37(10) . . ?
F12 P2 F10 90.33(13) . . ?
F12 P2 F9 90.68(12) . . ?
F10 P2 F9 90.81(11) . . ?
F12 P2 F11 177.60(14) . . ?
F10 P2 F11 92.06(16) . . ?
F9 P2 F11 89.08(11) . . ?
F12 P2 F7 90.16(11) . . ?
F10 P2 F7 90.51(10) . . ?
F9 P2 F7 178.43(10) . . ?
F11 P2 F7 90.03(11) . . ?
F12 P2 F8 89.08(13) . . ?
F10 P2 F8 179.08(13) . . ?
F9 P2 F8 89.91(11) . . ?
F11 P2 F8 88.54(15) . . ?
F7 P2 F8 88.78(10) . . ?
F17 P3 F13 178.58(14) . . ?
F17 P3 F16 91.43(15) . . ?
F13 P3 F16 89.98(13) . . ?
F17 P3 F18 89.99(12) . . ?
F13 P3 F18 90.13(12) . . ?
F16 P3 F18 89.99(12) . . ?
F17 P3 F15 88.94(14) . . ?
F13 P3 F15 89.64(14) . . ?
F16 P3 F15 178.72(12) . . ?
F18 P3 F15 91.23(12) . . ?
F17 P3 F14 90.31(12) . . ?
F13 P3 F14 89.58(11) . . ?
F16 P3 F14 89.93(11) . . ?
F18 P3 F14 179.70(13) . . ?
F15 P3 F14 88.85(10) . . ?
F23 P4 F24 179.18(17) . . ?
F23 P4 F22 91.0(2) . . ?
F24 P4 F22 89.1(2) . . ?
F23 P4 F20 90.0(2) . . ?
F24 P4 F20 89.88(19) . . ?
F22 P4 F20 178.24(16) . . ?
F23 P4 F19 90.17(14) . . ?
F24 P4 F19 90.65(15) . . ?
F22 P4 F19 89.72(12) . . ?
F20 P4 F19 91.73(11) . . ?
F23 P4 F21 88.92(14) . . ?
F24 P4 F21 90.27(16) . . ?
F22 P4 F21 90.23(12) . . ?
F20 P4 F21 88.34(11) . . ?
F19 P4 F21 179.08(14) . . ?
Cl1 C49 Cl2 110.24(17) . . ?
Cl1 C49 Cl3 109.93(18) . . ?
Cl2 C49 Cl3 111.15(16) . . ?
Cl1 C49 H49 108.5 . . ?
Cl2 C49 H49 108.5 . . ?
Cl3 C49 H49 108.5 . . ?
Cl6 C50 Cl4 110.89(16) . . ?
Cl6 C50 Cl5 109.80(15) . . ?
Cl4 C50 Cl5 110.12(15) . . ?
Cl6 C50 H50 108.7 . . ?
Cl4 C50 H50 108.7 . . ?
Cl5 C50 H50 108.7 . . ?
Cl8 C51 Cl9 119.9(3) . . ?
Cl7A C51 Cl9 118.4(3) . . ?
Cl7A C51 Cl9A 108.2(4) . . ?
Cl8 C51 Cl7 110.12(19) . . ?
Cl9 C51 Cl7 109.3(2) . . ?
Cl7A C51 Cl8A 102.7(3) . . ?
Cl9A C51 Cl8A 99.7(3) . . ?
Cl8 C51 H51 105.5 . . ?
Cl9 C51 H51 105.5 . . ?
Cl7 C51 H51 105.5 . . ?
Cl7A C51 H51A 114.8 . . ?
Cl9A C51 H51A 114.8 . . ?
Cl8A C51 H51A 114.8 . . ?
Cl12 C52 Cl10 109.38(17) . . ?
Cl12 C52 Cl11 110.1(2) . . ?
Cl10 C52 Cl11 110.73(16) . . ?
Cl12 C52 H52 108.9 . . ?
Cl10 C52 H52 108.9 . . ?
Cl11 C52 H52 108.9 . . ?

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
N10 Cu1 N1 C1 16.3(2) . . . . ?
N2 Cu1 N1 C1 -179.4(2) . . . . ?
N17 Cu1 N1 C1 -85.4(2) . . . . ?
N10 Cu1 N1 C5 -170.40(16) . . . . ?
N2 Cu1 N1 C5 -6.09(15) . . . . ?
N17 Cu1 N1 C5 87.97(16) . . . . ?
N10 Cu1 N2 N3 -93.5(3) . . . . ?
N1 Cu1 N2 N3 177.0(2) . . . . ?
N9 Cu1 N2 N3 -10.3(2) . . . . ?
N17 Cu1 N2 N3 83.6(2) . . . . ?
N10 Cu1 N2 C6 94.8(3) . . . . ?
N1 Cu1 N2 C6 5.33(15) . . . . ?
N9 Cu1 N2 C6 178.05(15) . . . . ?
N17 Cu1 N2 C6 -88.06(16) . . . . ?
C6 N2 N3 N4 -0.1(2) . . . . ?
Cu1 N2 N3 N4 -172.11(16) . . . . ?
N2 N3 N4 C7 -0.2(2) . . . . ?
N2 N3 N4 C8 177.83(17) . . . . ?
C16 N5 N6 N7 -0.1(2) . . . . ?
C15 N5 N6 N7 175.00(18) . . . . ?
N5 N6 N7 C17 -0.9(2) . . . . ?
N5 N6 N7 Cu2 171.97(17) . . . . ?
N15 Cu2 N7 N6 90.5(3) . . . . ?
N16 Cu2 N7 N6 3.2(2) . . . . ?
N8 Cu2 N7 N6 176.3(2) . . . . ?
N18 Cu2 N7 N6 -91.8(2) . . . . ?
N15 Cu2 N7 C17 -96.8(3) . . . . ?
N16 Cu2 N7 C17 175.87(15) . . . . ?
N8 Cu2 N7 C17 -10.95(15) . . . . ?
N18 Cu2 N7 C17 80.93(16) . . . . ?
N15 Cu2 N8 C22 -13.7(2) . . . . ?
N7 Cu2 N8 C22 -173.2(2) . . . . ?
N18 Cu2 N8 C22 85.8(2) . . . . ?
N15 Cu2 N8 C18 167.92(15) . . . . ?
N7 Cu2 N8 C18 8.41(15) . . . . ?
N18 Cu2 N8 C18 -92.57(16) . . . . ?
N10 Cu1 N9 C23 175.2(2) . . . . ?
N2 Cu1 N9 C23 10.8(2) . . . . ?
N17 Cu1 N9 C23 -84.4(2) . . . . ?
N10 Cu1 N9 C27 -8.43(15) . . . . ?
N2 Cu1 N9 C27 -172.85(15) . . . . ?
N17 Cu1 N9 C27 92.00(16) . . . . ?
N2 Cu1 N10 N11 -94.7(3) . . . . ?
N1 Cu1 N10 N11 -7.8(2) . . . . ?
N9 Cu1 N10 N11 179.8(2) . . . . ?
N17 Cu1 N10 N11 88.2(2) . . . . ?
N2 Cu1 N10 C28 96.7(3) . . . . ?
N1 Cu1 N10 C28 -176.43(15) . . . . ?
N9 Cu1 N10 C28 11.14(15) . . . . ?
N17 Cu1 N10 C28 -80.45(16) . . . . ?
C28 N10 N11 N12 0.8(2) . . . . ?
Cu1 N10 N11 N12 -168.06(17) . . . . ?
N10 N11 N12 C29 0.1(2) . . . . ?
N10 N11 N12 C30 177.40(19) . . . . ?
C38 N13 N14 N15 0.3(2) . . . . ?
C37 N13 N14 N15 -178.94(18) . . . . ?
N13 N14 N15 C39 0.2(2) . . . . ?
N13 N14 N15 Cu2 175.25(16) . . . . ?
N7 Cu2 N15 N14 89.7(3) . . . . ?
N16 Cu2 N15 N14 -179.5(2) . . . . ?
N8 Cu2 N15 N14 6.8(2) . . . . ?
N18 Cu2 N15 N14 -88.1(2) . . . . ?
N7 Cu2 N15 C39 -95.4(2) . . . . ?
N16 Cu2 N15 C39 -4.60(15) . . . . ?
N8 Cu2 N15 C39 -178.24(15) . . . . ?
N18 Cu2 N15 C39 86.90(16) . . . . ?
N15 Cu2 N16 C44 179.21(19) . . . . ?
N7 Cu2 N16 C44 -21.45(19) . . . . ?
N18 Cu2 N16 C44 80.62(19) . . . . ?
N15 Cu2 N16 C40 5.14(15) . . . . ?
N7 Cu2 N16 C40 164.48(15) . . . . ?
N18 Cu2 N16 C40 -93.45(16) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?
Cu1 N1 C1 C2 173.31(18) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
Cu1 N1 C5 C4 -173.73(17) . . . . ?
C1 N1 C5 C6 179.61(19) . . . . ?
Cu1 N1 C5 C6 5.6(2) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 -179.4(2) . . . . ?
N3 N2 C6 C7 0.5(2) . . . . ?
Cu1 N2 C6 C7 174.23(14) . . . . ?
N3 N2 C6 C5 -177.71(18) . . . . ?
Cu1 N2 C6 C5 -4.0(2) . . . . ?
N1 C5 C6 N2 -1.2(3) . . . . ?
C4 C5 C6 N2 178.2(2) . . . . ?
N1 C5 C6 C7 -178.7(2) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
N3 N4 C7 C6 0.5(2) . . . . ?
C8 N4 C7 C6 -177.3(2) . . . . ?
N2 C6 C7 N4 -0.6(2) . . . . ?
C5 C6 C7 N4 177.1(2) . . . . ?
N3 N4 C8 C9 113.9(2) . . . . ?
C7 N4 C8 C9 -68.4(3) . . . . ?
N4 C8 C9 C10 103.7(2) . . . . ?
N4 C8 C9 C14 -78.8(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 177.5(2) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C12 C13 C14 C15 -179.5(2) . . . . ?
C10 C9 C14 C13 -0.8(3) . . . . ?
C8 C9 C14 C13 -178.26(19) . . . . ?
C10 C9 C14 C15 179.36(19) . . . . ?
C8 C9 C14 C15 1.9(3) . . . . ?
N6 N5 C15 C14 -175.03(18) . . . . ?
C16 N5 C15 C14 -0.8(3) . . . . ?
C13 C14 C15 N5 -94.5(2) . . . . ?
C9 C14 C15 N5 85.3(2) . . . . ?
N6 N5 C16 C17 1.1(2) . . . . ?
C15 N5 C16 C17 -173.5(2) . . . . ?
N6 N7 C17 C16 1.6(2) . . . . ?
Cu2 N7 C17 C16 -173.12(14) . . . . ?
N6 N7 C17 C18 -173.19(18) . . . . ?
Cu2 N7 C17 C18 12.1(2) . . . . ?
N5 C16 C17 N7 -1.6(2) . . . . ?
N5 C16 C17 C18 171.8(2) . . . . ?
C22 N8 C18 C19 1.1(3) . . . . ?
Cu2 N8 C18 C19 179.68(17) . . . . ?
C22 N8 C18 C17 177.1(2) . . . . ?
Cu2 N8 C18 C17 -4.3(2) . . . . ?
N7 C17 C18 N8 -5.1(3) . . . . ?
C16 C17 C18 N8 -178.1(2) . . . . ?
N7 C17 C18 C19 170.8(2) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
N8 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C19 C20 -174.7(2) . . . . ?
C18 C19 C20 C21 -2.1(3) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C18 N8 C22 C21 -1.9(4) . . . . ?
Cu2 N8 C22 C21 179.73(19) . . . . ?
C20 C21 C22 N8 0.7(4) . . . . ?
C27 N9 C23 C24 1.5(3) . . . . ?
Cu1 N9 C23 C24 177.74(18) . . . . ?
N9 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C23 N9 C27 C26 -1.0(3) . . . . ?
Cu1 N9 C27 C26 -177.78(16) . . . . ?
C23 N9 C27 C28 -179.05(19) . . . . ?
Cu1 N9 C27 C28 4.2(2) . . . . ?
C25 C26 C27 N9 -0.1(3) . . . . ?
C25 C26 C27 C28 177.8(2) . . . . ?
N11 N10 C28 C29 -1.4(2) . . . . ?
Cu1 N10 C28 C29 170.34(14) . . . . ?
N11 N10 C28 C27 175.77(18) . . . . ?
Cu1 N10 C28 C27 -12.5(2) . . . . ?
N9 C27 C28 N10 5.4(3) . . . . ?
C26 C27 C28 N10 -172.6(2) . . . . ?
N9 C27 C28 C29 -178.3(2) . . . . ?
C26 C27 C28 C29 3.7(4) . . . . ?
N11 N12 C29 C28 -0.9(2) . . . . ?
C30 N12 C29 C28 -177.9(2) . . . . ?
N10 C28 C29 N12 1.4(2) . . . . ?
C27 C28 C29 N12 -175.1(2) . . . . ?
N11 N12 C30 C31 163.2(2) . . . . ?
C29 N12 C30 C31 -20.0(3) . . . . ?
N12 C30 C31 C32 106.3(2) . . . . ?
N12 C30 C31 C36 -75.7(3) . . . . ?
C36 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 C33 177.2(2) . . . . ?
C31 C32 C33 C34 1.5(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C34 C35 C36 C37 -177.5(2) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
C30 C31 C36 C35 -177.8(2) . . . . ?
C32 C31 C36 C37 177.4(2) . . . . ?
C30 C31 C36 C37 -0.5(3) . . . . ?
N14 N13 C37 C36 -128.5(2) . . . . ?
C38 N13 C37 C36 52.5(3) . . . . ?
C35 C36 C37 N13 -98.8(2) . . . . ?
C31 C36 C37 N13 83.8(3) . . . . ?
N14 N13 C38 C39 -0.6(2) . . . . ?
C37 N13 C38 C39 178.5(2) . . . . ?
N14 N15 C39 C38 -0.5(2) . . . . ?
Cu2 N15 C39 C38 -176.73(14) . . . . ?
N14 N15 C39 C40 179.71(18) . . . . ?
Cu2 N15 C39 C40 3.5(2) . . . . ?
N13 C38 C39 N15 0.7(2) . . . . ?
N13 C38 C39 C40 -179.7(2) . . . . ?
C44 N16 C40 C41 0.4(3) . . . . ?
Cu2 N16 C40 C41 174.84(17) . . . . ?
C44 N16 C40 C39 -179.16(19) . . . . ?
Cu2 N16 C40 C39 -4.7(2) . . . . ?
N15 C39 C40 N16 0.8(3) . . . . ?
C38 C39 C40 N16 -178.8(2) . . . . ?
N15 C39 C40 C41 -178.7(2) . . . . ?
C38 C39 C40 C41 1.7(4) . . . . ?
N16 C40 C41 C42 -0.1(3) . . . . ?
C39 C40 C41 C42 179.4(2) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C40 N16 C44 C43 -0.6(3) . . . . ?
Cu2 N16 C44 C43 -174.41(17) . . . . ?
C42 C43 C44 N16 0.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.082
# END OF CIF
####################################################################### 
# 
# 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_Compound11
_database_code_depnum_ccdc_archive 'CCDC 1006177'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H54 Cu2 N24, 2(B F4), 2(P F6), 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C78 H86 B2 Cu2 F20 N28 O6 P2'
_chemical_formula_weight         2102.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6125(8)
_cell_length_b                   13.4244(9)
_cell_length_c                   15.4304(10)
_cell_angle_alpha                93.867(3)
_cell_angle_beta                 106.120(3)
_cell_angle_gamma                114.674(3)
_cell_volume                     2229.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9479
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      64.98
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12978
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         65.01
_reflns_number_total             7396
_reflns_number_gt                6626
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0844P)²+6.4635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     635
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25025(4) 0.46130(4) 0.30341(3) 0.02254(16) Uani 1 1 d . . .
N1 N 0.0913(3) 0.3333(3) 0.2139(2) 0.0291(7) Uani 1 1 d . . .
N2 N 0.3236(3) 0.3695(2) 0.2284(2) 0.0246(6) Uani 1 1 d . . .
N3 N 0.4273(3) 0.3665(3) 0.2305(2) 0.0267(7) Uani 1 1 d . . .
N4 N 0.3948(3) 0.2764(3) 0.1662(2) 0.0268(7) Uani 1 1 d . . .
N5 N 0.8742(3) 0.3374(2) 0.5537(2) 0.0238(6) Uani 1 1 d . . .
N6 N 0.8905(3) 0.4432(2) 0.5729(2) 0.0255(6) Uani 1 1 d . . .
N7 N 0.8585(3) 0.4519(2) 0.6463(2) 0.0247(6) Uani 1 1 d . . .
N8 N 0.7418(3) 0.4192(2) 0.7758(2) 0.0239(6) Uani 1 1 d . . .
N9 N 0.2454(3) 0.3822(2) 0.4147(2) 0.0239(6) Uani 1 1 d . . .
N10 N 0.3989(3) 0.5807(2) 0.4043(2) 0.0216(6) Uani 1 1 d . . .
N11 N 0.4762(3) 0.6844(2) 0.4074(2) 0.0223(6) Uani 1 1 d . . .
N12 N 0.5293(3) 0.7341(2) 0.4973(2) 0.0234(6) Uani 1 1 d . . .
C1 C -0.0228(4) 0.3155(3) 0.2136(3) 0.0378(9) Uani 1 1 d . . .
H1 H -0.0289 0.3647 0.2571 0.045 Uiso 1 1 calc R . .
C2 C -0.1303(4) 0.2292(4) 0.1527(3) 0.0431(11) Uani 1 1 d . . .
H2 H -0.2089 0.2182 0.1548 0.052 Uiso 1 1 calc R . .
C3 C -0.1211(4) 0.1589(3) 0.0887(3) 0.0418(10) Uani 1 1 d . . .
H3 H -0.1939 0.1001 0.0447 0.050 Uiso 1 1 calc R . .
C4 C -0.0055(4) 0.1748(3) 0.0889(3) 0.0354(9) Uani 1 1 d . . .
H4 H 0.0021 0.1265 0.0457 0.043 Uiso 1 1 calc R . .
C5 C 0.0996(3) 0.2624(3) 0.1532(3) 0.0290(8) Uani 1 1 d . . .
C6 C 0.2260(3) 0.2824(3) 0.1629(2) 0.0255(7) Uani 1 1 d . . .
C7 C 0.2711(3) 0.2219(3) 0.1224(3) 0.0282(8) Uani 1 1 d . . .
H7 H 0.2256 0.1566 0.0744 0.034 Uiso 1 1 calc R . .
C8 C 0.4886(4) 0.2493(4) 0.1453(3) 0.0333(9) Uani 1 1 d . . .
H8A H 0.5251 0.2991 0.1060 0.040 Uiso 1 1 calc R . .
H8B H 0.4474 0.1711 0.1100 0.040 Uiso 1 1 calc R . .
C9 C 0.5912(3) 0.2627(3) 0.2312(3) 0.0280(8) Uani 1 1 d . . .
C10 C 0.5861(3) 0.1717(3) 0.2701(3) 0.0311(8) Uani 1 1 d . . .
H10 H 0.5155 0.1008 0.2446 0.037 Uiso 1 1 calc R . .
C11 C 0.6842(3) 0.1834(3) 0.3468(3) 0.0305(8) Uani 1 1 d . . .
H11 H 0.6798 0.1204 0.3730 0.037 Uiso 1 1 calc R . .
C12 C 0.7876(3) 0.2863(3) 0.3845(3) 0.0254(7) Uani 1 1 d . . .
C13 C 0.7922(3) 0.3784(3) 0.3459(3) 0.0289(8) Uani 1 1 d . . .
H13 H 0.8620 0.4498 0.3720 0.035 Uiso 1 1 calc R . .
C14 C 0.6948(3) 0.3658(3) 0.2693(3) 0.0296(8) Uani 1 1 d . . .
H14 H 0.6991 0.4285 0.2426 0.036 Uiso 1 1 calc R . .
C15 C 0.8926(3) 0.3004(3) 0.4696(3) 0.0265(8) Uani 1 1 d . . .
H15A H 0.8961 0.2282 0.4714 0.032 Uiso 1 1 calc R . .
H15B H 0.9724 0.3565 0.4665 0.032 Uiso 1 1 calc R . .
C16 C 0.8308(3) 0.2777(3) 0.6134(3) 0.0261(8) Uani 1 1 d . . .
H16 H 0.8117 0.2015 0.6145 0.031 Uiso 1 1 calc R . .
C17 C 0.8201(3) 0.3517(3) 0.6730(3) 0.0248(7) Uani 1 1 d . . .
C18 C 0.7719(3) 0.3386(3) 0.7501(3) 0.0259(7) Uani 1 1 d . . .
C19 C 0.7551(3) 0.2478(3) 0.7925(3) 0.0300(8) Uani 1 1 d . . .
H19 H 0.7797 0.1940 0.7748 0.036 Uiso 1 1 calc R . .
C20 C 0.7020(4) 0.2365(3) 0.8611(3) 0.0342(9) Uani 1 1 d . . .
H20 H 0.6874 0.1739 0.8897 0.041 Uiso 1 1 calc R . .
C21 C 0.6705(4) 0.3181(4) 0.8869(3) 0.0344(9) Uani 1 1 d . . .
H21 H 0.6348 0.3126 0.9342 0.041 Uiso 1 1 calc R . .
C22 C 0.6914(3) 0.4081(3) 0.8434(3) 0.0292(8) Uani 1 1 d . . .
H22 H 0.6696 0.4639 0.8617 0.035 Uiso 1 1 calc R . .
C23 C 0.1675(3) 0.2761(3) 0.4132(3) 0.0299(8) Uani 1 1 d . . .
H23 H 0.1165 0.2260 0.3553 0.036 Uiso 1 1 calc R . .
C24 C 0.1591(4) 0.2374(3) 0.4930(3) 0.0354(9) Uani 1 1 d . . .
H24 H 0.1032 0.1620 0.4897 0.042 Uiso 1 1 calc R . .
C25 C 0.2327(4) 0.3096(3) 0.5778(3) 0.0365(9) Uani 1 1 d . . .
H25 H 0.2267 0.2848 0.6332 0.044 Uiso 1 1 calc R . .
C26 C 0.3158(4) 0.4190(3) 0.5808(3) 0.0294(8) Uani 1 1 d . . .
H26 H 0.3688 0.4698 0.6380 0.035 Uiso 1 1 calc R . .
C27 C 0.3191(3) 0.4516(3) 0.4980(3) 0.0246(7) Uani 1 1 d . . .
C28 C 0.4024(3) 0.5641(3) 0.4908(2) 0.0214(7) Uani 1 1 d . . .
C29 C 0.4859(3) 0.6630(3) 0.5511(2) 0.0244(7) Uani 1 1 d . . .
H29 H 0.5085 0.6785 0.6164 0.029 Uiso 1 1 calc R . .
C30 C 0.6195(3) 0.8543(3) 0.5245(3) 0.0290(8) Uani 1 1 d . . .
H30A H 0.6745 0.8702 0.4869 0.035 Uiso 1 1 calc R . .
H30B H 0.6717 0.8716 0.5900 0.035 Uiso 1 1 calc R . .
C31 C 0.5564(3) 0.9291(3) 0.5119(3) 0.0247(7) Uani 1 1 d . . .
C32 C 0.5686(3) 1.0001(3) 0.5875(3) 0.0275(8) Uani 1 1 d . . .
H32 H 0.6153 1.0006 0.6477 0.033 Uiso 1 1 calc R . .
C33 C 0.4871(3) 0.9292(3) 0.4243(3) 0.0280(8) Uani 1 1 d . . .
H33 H 0.4778 0.8806 0.3720 0.034 Uiso 1 1 calc R . .
B1 B 0.1561(4) -0.0037(4) 0.2114(4) 0.0360(10) Uani 1 1 d . . .
F1 F 0.1220(2) -0.0900(2) 0.25923(19) 0.0456(6) Uani 1 1 d . . .
F2 F 0.0624(2) -0.0274(2) 0.12863(18) 0.0494(6) Uani 1 1 d . . .
F3 F 0.1787(3) 0.0938(2) 0.26712(18) 0.0503(7) Uani 1 1 d . . .
F4 F 0.2633(2) 0.0090(2) 0.1940(2) 0.0506(7) Uani 1 1 d . . .
P1 P 0.5000 0.0000 0.0000 0.0323(3) Uani 1 2 d S . .
F5 F 0.5990(2) -0.0012(2) -0.04450(17) 0.0414(6) Uani 1 1 d . . .
F6 F 0.5597(2) 0.1329(2) 0.01138(18) 0.0432(6) Uani 1 1 d . . .
F7 F 0.4088(2) -0.0159(2) -0.09985(18) 0.0495(6) Uani 1 1 d . . .
P2 P 0.5000 0.5000 0.0000 0.0381(4) Uani 1 2 d S . .
F8 F 0.3883(3) 0.4101(3) 0.0237(2) 0.0659(9) Uani 1 1 d . . .
F9 F 0.4370(6) 0.4518(5) -0.1033(3) 0.183(4) Uani 1 1 d . . .
F10 F 0.5616(7) 0.4242(6) 0.0096(6) 0.197(4) Uani 1 1 d . . .
O1 O 0.1228(3) 0.3741(3) 0.7183(3) 0.0578(9) Uani 1 1 d . . .
N13 N 0.0927(4) 0.3799(4) 0.8571(3) 0.0498(10) Uani 1 1 d . . .
C34 C 0.1049(4) 0.3329(4) 0.7848(4) 0.0499(12) Uani 1 1 d . . .
H34 H 0.0993 0.2600 0.7842 0.060 Uiso 1 1 calc R . .
C35 C 0.1085(5) 0.4915(4) 0.8662(4) 0.0600(14) Uani 1 1 d . . .
H35A H 0.1886 0.5415 0.9134 0.090 Uiso 1 1 calc R . .
H35B H 0.0417 0.4955 0.8845 0.090 Uiso 1 1 calc R . .
H35C H 0.1062 0.5145 0.8071 0.090 Uiso 1 1 calc R . .
C36 C 0.0766(5) 0.3250(5) 0.9332(4) 0.0624(14) Uani 1 1 d . . .
H36A H 0.0527 0.2453 0.9141 0.094 Uiso 1 1 calc R . .
H36B H 0.0115 0.3325 0.9517 0.094 Uiso 1 1 calc R . .
H36C H 0.1545 0.3598 0.9854 0.094 Uiso 1 1 calc R . .
O2 O 0.9169(3) 0.9752(4) 0.3690(3) 0.0713(11) Uani 1 1 d . . .
N14 N 0.7685(3) 0.8946(3) 0.2260(3) 0.0446(9) Uani 1 1 d . . .
C37 C 0.8844(4) 0.9478(4) 0.2840(4) 0.0532(12) Uani 1 1 d . . .
H37 H 0.9484 0.9666 0.2578 0.064 Uiso 1 1 calc R . .
C38 C 0.6639(5) 0.8639(7) 0.2580(5) 0.081(2) Uani 1 1 d . . .
H38A H 0.6180 0.7820 0.2466 0.122 Uiso 1 1 calc R . .
H38B H 0.6093 0.8938 0.2249 0.122 Uiso 1 1 calc R . .
H38C H 0.6936 0.8950 0.3244 0.122 Uiso 1 1 calc R . .
C39 C 0.7446(6) 0.8603(5) 0.1273(4) 0.0616(14) Uani 1 1 d . . .
H39A H 0.8234 0.8901 0.1153 0.092 Uiso 1 1 calc R . .
H39B H 0.6913 0.8897 0.0912 0.092 Uiso 1 1 calc R . .
H39C H 0.7034 0.7783 0.1094 0.092 Uiso 1 1 calc R . .
O1W O 0.8643(3) 1.0529(3) 0.5180(2) 0.0422(7) Uani 1 1 d D . .
H1W H 0.868(6) 1.024(5) 0.469(3) 0.063 Uiso 1 1 d D . .
H2W H 0.920(4) 1.053(5) 0.564(3) 0.063 Uiso 1 1 d 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 N10 2.010(3) . ?
Cu1 N1 2.036(3) . ?
Cu1 N8 2.068(3) 2_666 ?
Cu1 N9 2.080(3) . ?
Cu1 N2 2.252(3) . ?
Cu1 N7 2.376(3) 2_666 ?
N1 C5 1.346(5) . ?
N1 C1 1.356(5) . ?
N2 N3 1.316(4) . ?
N2 C6 1.361(5) . ?
N3 N4 1.347(4) . ?
N4 C7 1.349(5) . ?
N4 C8 1.480(5) . ?
N5 C16 1.343(5) . ?
N5 N6 1.346(4) . ?
N5 C15 1.470(5) . ?
N6 N7 1.318(4) . ?
N7 C17 1.361(5) . ?
N7 Cu1 2.376(3) 2_666 ?
N8 C22 1.350(5) . ?
N8 C18 1.357(5) . ?
N8 Cu1 2.068(3) 2_666 ?
N9 C23 1.346(5) . ?
N9 C27 1.354(5) . ?
N10 N11 1.313(4) . ?
N10 C28 1.360(5) . ?
N11 N12 1.344(4) . ?
N12 C29 1.350(5) . ?
N12 C30 1.478(4) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(5) . ?
C6 C7 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.382(5) . ?
C9 C14 1.386(5) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(5) . ?
C12 C15 1.518(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.470(5) . ?
C18 C19 1.388(5) . ?
C19 C20 1.385(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.470(5) . ?
C28 C29 1.364(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.514(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.386(5) . ?
C31 C33 1.391(5) . ?
C32 C33 1.391(5) 2_676 ?
C32 H32 0.9500 . ?
C33 C32 1.391(5) 2_676 ?
C33 H33 0.9500 . ?
B1 F2 1.387(6) . ?
B1 F3 1.390(5) . ?
B1 F4 1.394(5) . ?
B1 F1 1.395(5) . ?
P1 F7 1.584(3) . ?
P1 F7 1.584(3) 2_655 ?
P1 F5 1.588(2) . ?
P1 F5 1.588(2) 2_655 ?
P1 F6 1.595(2) . ?
P1 F6 1.595(2) 2_655 ?
P2 F10 1.509(9) . ?
P2 F10 1.509(9) 2_665 ?
P2 F9 1.523(4) 2_665 ?
P2 F9 1.523(4) . ?
P2 F8 1.581(3) 2_665 ?
P2 F8 1.581(3) . ?
O1 C34 1.229(6) . ?
N13 C34 1.322(7) . ?
N13 C35 1.417(7) . ?
N13 C36 1.445(7) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O2 C37 1.239(6) . ?
N14 C37 1.328(6) . ?
N14 C38 1.445(7) . ?
N14 C39 1.470(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1W H1W 0.85(2) . ?
O1W H2W 0.85(2) . ?

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
N10 Cu1 N1 172.89(13) . . ?
N10 Cu1 N8 88.75(12) . 2_666 ?
N1 Cu1 N8 96.67(12) . 2_666 ?
N10 Cu1 N9 79.14(11) . . ?
N1 Cu1 N9 94.41(12) . . ?
N8 Cu1 N9 160.86(12) 2_666 . ?
N10 Cu1 N2 105.89(11) . . ?
N1 Cu1 N2 77.97(11) . . ?
N8 Cu1 N2 98.26(11) 2_666 . ?
N9 Cu1 N2 99.28(11) . . ?
N10 Cu1 N7 84.08(11) . 2_666 ?
N1 Cu1 N7 92.72(11) . 2_666 ?
N8 Cu1 N7 76.12(11) 2_666 2_666 ?
N9 Cu1 N7 87.83(11) . 2_666 ?
N2 Cu1 N7 168.62(10) . 2_666 ?
C5 N1 C1 118.5(3) . . ?
C5 N1 Cu1 118.8(2) . . ?
C1 N1 Cu1 122.7(3) . . ?
N3 N2 C6 109.6(3) . . ?
N3 N2 Cu1 141.6(2) . . ?
C6 N2 Cu1 108.6(2) . . ?
N2 N3 N4 106.3(3) . . ?
N3 N4 C7 111.7(3) . . ?
N3 N4 C8 121.7(3) . . ?
C7 N4 C8 126.5(3) . . ?
C16 N5 N6 111.5(3) . . ?
C16 N5 C15 129.6(3) . . ?
N6 N5 C15 118.6(3) . . ?
N7 N6 N5 106.6(3) . . ?
N6 N7 C17 109.5(3) . . ?
N6 N7 Cu1 136.1(2) . 2_666 ?
C17 N7 Cu1 104.7(2) . 2_666 ?
C22 N8 C18 118.2(3) . . ?
C22 N8 Cu1 122.8(2) . 2_666 ?
C18 N8 Cu1 118.3(2) . 2_666 ?
C23 N9 C27 117.9(3) . . ?
C23 N9 Cu1 127.2(3) . . ?
C27 N9 Cu1 114.3(2) . . ?
N11 N10 C28 110.5(3) . . ?
N11 N10 Cu1 132.8(2) . . ?
C28 N10 Cu1 114.1(2) . . ?
N10 N11 N12 105.4(3) . . ?
N11 N12 C29 111.9(3) . . ?
N11 N12 C30 119.1(3) . . ?
C29 N12 C30 128.9(3) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.5(3) . . ?
N2 C6 C7 108.1(3) . . ?
N2 C6 C5 119.6(3) . . ?
C7 C6 C5 132.0(3) . . ?
N4 C7 C6 104.3(3) . . ?
N4 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
N4 C8 C9 112.7(3) . . ?
N4 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 119.1(4) . . ?
C10 C9 C8 120.8(4) . . ?
C14 C9 C8 120.0(3) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C15 120.6(3) . . ?
C13 C12 C15 120.1(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N5 C15 C12 110.5(3) . . ?
N5 C15 H15A 109.6 . . ?
C12 C15 H15A 109.6 . . ?
N5 C15 H15B 109.6 . . ?
C12 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 C17 104.7(3) . . ?
N5 C16 H16 127.7 . . ?
C17 C16 H16 127.7 . . ?
N7 C17 C16 107.8(3) . . ?
N7 C17 C18 119.5(3) . . ?
C16 C17 C18 132.6(3) . . ?
N8 C18 C19 122.0(3) . . ?
N8 C18 C17 115.9(3) . . ?
C19 C18 C17 122.1(3) . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N8 C22 C21 122.2(4) . . ?
N8 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N9 C23 C24 122.3(4) . . ?
N9 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
N9 C27 C26 123.2(3) . . ?
N9 C27 C28 112.9(3) . . ?
C26 C27 C28 123.9(3) . . ?
N10 C28 C29 107.6(3) . . ?
N10 C28 C27 116.5(3) . . ?
C29 C28 C27 135.9(3) . . ?
N12 C29 C28 104.6(3) . . ?
N12 C29 H29 127.7 . . ?
C28 C29 H29 127.7 . . ?
N12 C30 C31 112.0(3) . . ?
N12 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N12 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C33 119.0(3) . . ?
C32 C31 C30 120.3(3) . . ?
C33 C31 C30 120.6(3) . . ?
C31 C32 C33 120.4(3) . 2_676 ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 2_676 . ?
C32 C33 C31 120.6(3) 2_676 . ?
C32 C33 H33 119.7 2_676 . ?
C31 C33 H33 119.7 . . ?
F2 B1 F3 109.8(3) . . ?
F2 B1 F4 109.5(4) . . ?
F3 B1 F4 110.2(4) . . ?
F2 B1 F1 110.8(4) . . ?
F3 B1 F1 107.6(4) . . ?
F4 B1 F1 108.9(3) . . ?
F7 P1 F7 180.0 . 2_655 ?
F7 P1 F5 89.29(14) . . ?
F7 P1 F5 90.71(14) 2_655 . ?
F7 P1 F5 90.71(14) . 2_655 ?
F7 P1 F5 89.29(14) 2_655 2_655 ?
F5 P1 F5 180.0 . 2_655 ?
F7 P1 F6 90.61(14) . . ?
F7 P1 F6 89.39(14) 2_655 . ?
F5 P1 F6 89.31(12) . . ?
F5 P1 F6 90.69(12) 2_655 . ?
F7 P1 F6 89.39(14) . 2_655 ?
F7 P1 F6 90.60(14) 2_655 2_655 ?
F5 P1 F6 90.69(12) . 2_655 ?
F5 P1 F6 89.31(12) 2_655 2_655 ?
F6 P1 F6 180.0 . 2_655 ?
F10 P2 F10 179.999(1) . 2_665 ?
F10 P2 F9 88.8(5) . 2_665 ?
F10 P2 F9 91.2(5) 2_665 2_665 ?
F10 P2 F9 91.2(5) . . ?
F10 P2 F9 88.8(5) 2_665 . ?
F9 P2 F9 180.000(1) 2_665 . ?
F10 P2 F8 89.9(2) . 2_665 ?
F10 P2 F8 90.1(2) 2_665 2_665 ?
F9 P2 F8 92.9(2) 2_665 2_665 ?
F9 P2 F8 87.1(2) . 2_665 ?
F10 P2 F8 90.1(2) . . ?
F10 P2 F8 89.9(2) 2_665 . ?
F9 P2 F8 87.1(2) 2_665 . ?
F9 P2 F8 92.9(2) . . ?
F8 P2 F8 179.999(1) 2_665 . ?
C34 N13 C35 120.1(4) . . ?
C34 N13 C36 121.6(5) . . ?
C35 N13 C36 118.0(5) . . ?
O1 C34 N13 126.5(5) . . ?
O1 C34 H34 116.8 . . ?
N13 C34 H34 116.8 . . ?
N13 C35 H35A 109.5 . . ?
N13 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N13 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N13 C36 H36A 109.5 . . ?
N13 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N13 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N14 C38 121.6(5) . . ?
C37 N14 C39 119.7(4) . . ?
C38 N14 C39 118.6(4) . . ?
O2 C37 N14 126.1(5) . . ?
O2 C37 H37 116.9 . . ?
N14 C37 H37 116.9 . . ?
N14 C38 H38A 109.5 . . ?
N14 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N14 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N14 C39 H39A 109.5 . . ?
N14 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N14 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H1W O1W H2W 109(6) . . ?

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
N8 Cu1 N1 C5 93.8(3) 2_666 . . . ?
N9 Cu1 N1 C5 -101.8(3) . . . . ?
N2 Cu1 N1 C5 -3.2(3) . . . . ?
N7 Cu1 N1 C5 170.2(3) 2_666 . . . ?
N8 Cu1 N1 C1 -87.0(3) 2_666 . . . ?
N9 Cu1 N1 C1 77.3(3) . . . . ?
N2 Cu1 N1 C1 175.9(3) . . . . ?
N7 Cu1 N1 C1 -10.7(3) 2_666 . . . ?
N10 Cu1 N2 N3 2.5(4) . . . . ?
N1 Cu1 N2 N3 -171.4(4) . . . . ?
N8 Cu1 N2 N3 93.5(4) 2_666 . . . ?
N9 Cu1 N2 N3 -78.8(4) . . . . ?
N7 Cu1 N2 N3 153.1(5) 2_666 . . . ?
N10 Cu1 N2 C6 176.0(2) . . . . ?
N1 Cu1 N2 C6 2.1(2) . . . . ?
N8 Cu1 N2 C6 -93.0(2) 2_666 . . . ?
N9 Cu1 N2 C6 94.7(2) . . . . ?
N7 Cu1 N2 C6 -33.4(7) 2_666 . . . ?
C6 N2 N3 N4 -0.4(4) . . . . ?
Cu1 N2 N3 N4 173.0(3) . . . . ?
N2 N3 N4 C7 0.5(4) . . . . ?
N2 N3 N4 C8 176.7(3) . . . . ?
C16 N5 N6 N7 0.6(4) . . . . ?
C15 N5 N6 N7 174.7(3) . . . . ?
N5 N6 N7 C17 -0.9(4) . . . . ?
N5 N6 N7 Cu1 -140.1(3) . . . 2_666 ?
N10 Cu1 N9 C23 -175.2(3) . . . . ?
N1 Cu1 N9 C23 7.9(3) . . . . ?
N8 Cu1 N9 C23 133.1(4) 2_666 . . . ?
N2 Cu1 N9 C23 -70.7(3) . . . . ?
N7 Cu1 N9 C23 100.4(3) 2_666 . . . ?
N10 Cu1 N9 C27 13.9(2) . . . . ?
N1 Cu1 N9 C27 -163.0(2) . . . . ?
N8 Cu1 N9 C27 -37.8(5) 2_666 . . . ?
N2 Cu1 N9 C27 118.5(2) . . . . ?
N7 Cu1 N9 C27 -70.5(2) 2_666 . . . ?
N8 Cu1 N10 N11 -9.8(3) 2_666 . . . ?
N9 Cu1 N10 N11 -174.9(3) . . . . ?
N2 Cu1 N10 N11 88.4(3) . . . . ?
N7 Cu1 N10 N11 -86.0(3) 2_666 . . . ?
N8 Cu1 N10 C28 149.6(2) 2_666 . . . ?
N9 Cu1 N10 C28 -15.5(2) . . . . ?
N2 Cu1 N10 C28 -112.2(2) . . . . ?
N7 Cu1 N10 C28 73.4(2) 2_666 . . . ?
C28 N10 N11 N12 0.0(3) . . . . ?
Cu1 N10 N11 N12 160.0(2) . . . . ?
N10 N11 N12 C29 -0.3(4) . . . . ?
N10 N11 N12 C30 -178.0(3) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
Cu1 N1 C1 C2 179.8(3) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C1 N1 C5 C4 2.2(6) . . . . ?
Cu1 N1 C5 C4 -178.6(3) . . . . ?
C1 N1 C5 C6 -175.5(4) . . . . ?
Cu1 N1 C5 C6 3.7(4) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C3 C4 C5 C6 176.2(4) . . . . ?
N3 N2 C6 C7 0.3(4) . . . . ?
Cu1 N2 C6 C7 -175.5(2) . . . . ?
N3 N2 C6 C5 174.7(3) . . . . ?
Cu1 N2 C6 C5 -1.0(4) . . . . ?
N1 C5 C6 N2 -1.5(5) . . . . ?
C4 C5 C6 N2 -179.2(4) . . . . ?
N1 C5 C6 C7 171.3(4) . . . . ?
C4 C5 C6 C7 -6.3(7) . . . . ?
N3 N4 C7 C6 -0.3(4) . . . . ?
C8 N4 C7 C6 -176.4(3) . . . . ?
N2 C6 C7 N4 0.0(4) . . . . ?
C5 C6 C7 N4 -173.5(4) . . . . ?
N3 N4 C8 C9 43.3(5) . . . . ?
C7 N4 C8 C9 -141.0(4) . . . . ?
N4 C8 C9 C10 95.3(4) . . . . ?
N4 C8 C9 C14 -87.9(4) . . . . ?
C14 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 176.7(3) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C10 C11 C12 C15 178.1(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C15 C12 C13 C14 -178.6(3) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C8 C9 C14 C13 -177.3(3) . . . . ?
C12 C13 C14 C9 1.1(6) . . . . ?
C16 N5 C15 C12 101.1(4) . . . . ?
N6 N5 C15 C12 -71.8(4) . . . . ?
C11 C12 C15 N5 -92.4(4) . . . . ?
C13 C12 C15 N5 85.0(4) . . . . ?
N6 N5 C16 C17 -0.1(4) . . . . ?
C15 N5 C16 C17 -173.4(3) . . . . ?
N6 N7 C17 C16 0.8(4) . . . . ?
Cu1 N7 C17 C16 152.9(2) 2_666 . . . ?
N6 N7 C17 C18 -176.1(3) . . . . ?
Cu1 N7 C17 C18 -24.0(4) 2_666 . . . ?
N5 C16 C17 N7 -0.4(4) . . . . ?
N5 C16 C17 C18 175.9(4) . . . . ?
C22 N8 C18 C19 -1.5(5) . . . . ?
Cu1 N8 C18 C19 -172.2(3) 2_666 . . . ?
C22 N8 C18 C17 176.9(3) . . . . ?
Cu1 N8 C18 C17 6.2(4) 2_666 . . . ?
N7 C17 C18 N8 14.9(5) . . . . ?
C16 C17 C18 N8 -161.1(4) . . . . ?
N7 C17 C18 C19 -166.7(3) . . . . ?
C16 C17 C18 C19 17.3(6) . . . . ?
N8 C18 C19 C20 2.3(5) . . . . ?
C17 C18 C19 C20 -176.0(3) . . . . ?
C18 C19 C20 C21 -1.8(6) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C18 N8 C22 C21 0.3(5) . . . . ?
Cu1 N8 C22 C21 170.5(3) 2_666 . . . ?
C20 C21 C22 N8 0.1(6) . . . . ?
C27 N9 C23 C24 1.3(5) . . . . ?
Cu1 N9 C23 C24 -169.3(3) . . . . ?
N9 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C23 N9 C27 C26 -1.3(5) . . . . ?
Cu1 N9 C27 C26 170.5(3) . . . . ?
C23 N9 C27 C28 178.4(3) . . . . ?
Cu1 N9 C27 C28 -9.8(3) . . . . ?
C25 C26 C27 N9 0.0(5) . . . . ?
C25 C26 C27 C28 -179.7(3) . . . . ?
N11 N10 C28 C29 0.3(4) . . . . ?
Cu1 N10 C28 C29 -163.7(2) . . . . ?
N11 N10 C28 C27 179.3(3) . . . . ?
Cu1 N10 C28 C27 15.3(4) . . . . ?
N9 C27 C28 N10 -3.4(4) . . . . ?
C26 C27 C28 N10 176.4(3) . . . . ?
N9 C27 C28 C29 175.2(4) . . . . ?
C26 C27 C28 C29 -5.0(6) . . . . ?
N11 N12 C29 C28 0.5(4) . . . . ?
C30 N12 C29 C28 178.0(3) . . . . ?
N10 C28 C29 N12 -0.5(4) . . . . ?
C27 C28 C29 N12 -179.2(4) . . . . ?
N11 N12 C30 C31 79.3(4) . . . . ?
C29 N12 C30 C31 -98.0(4) . . . . ?
N12 C30 C31 C32 116.0(4) . . . . ?
N12 C30 C31 C33 -65.2(4) . . . . ?
C33 C31 C32 C33 -0.3(6) . . . 2_676 ?
C30 C31 C32 C33 178.5(3) . . . 2_676 ?
C32 C31 C33 C32 0.3(6) . . . 2_676 ?
C30 C31 C33 C32 -178.5(3) . . . 2_676 ?
C35 N13 C34 O1 -4.4(8) . . . . ?
C36 N13 C34 O1 -177.6(5) . . . . ?
C38 N14 C37 O2 1.2(9) . . . . ?
C39 N14 C37 O2 -175.4(5) . . . . ?

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
O1W H1W O2 0.85(2) 1.98(2) 2.813(5) 167(6) .
O1W H2W O2 0.85(2) 2.23(3) 3.013(5) 154(5) 2_776

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        65.01
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.090
# END OF CIF
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1006170'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Cl2 Cu2 N16, 2(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C52 H48 Cl2 Cu2 F12 N20 P2'
_chemical_formula_weight         1441.02

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0009(14)
_cell_length_b                   11.9123(16)
_cell_length_c                   11.9902(16)
_cell_angle_alpha                85.029(9)
_cell_angle_beta                 72.094(8)
_cell_angle_gamma                79.542(9)
_cell_volume                     1469.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    3498
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      59.04

_exptl_crystal_description       fragment
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10454
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         59.07
_reflns_number_total             4139
_reflns_number_gt                3077
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4139
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30168(6) 0.55510(5) 0.58281(6) 0.0456(3) Uani 1 1 d . . .
Cl1 Cl 0.11067(11) 0.60261(10) 0.74489(10) 0.0508(3) Uani 1 1 d . . .
N1 N 0.2430(4) 0.6709(3) 0.4665(3) 0.0449(9) Uani 1 1 d . . .
N2 N 0.2320(4) 0.4530(3) 0.4993(3) 0.0442(9) Uani 1 1 d . . .
N3 N 0.2159(4) 0.3449(3) 0.5105(3) 0.0470(9) Uani 1 1 d . . .
N4 N 0.1513(4) 0.3338(3) 0.4343(3) 0.0438(9) Uani 1 1 d . . .
N5 N 0.5339(4) 0.7564(3) 0.6518(3) 0.0474(10) Uani 1 1 d . . .
N6 N 0.4622(4) 0.7421(3) 0.5822(3) 0.0478(10) Uani 1 1 d . . .
N7 N 0.4285(4) 0.6406(3) 0.6130(3) 0.0455(9) Uani 1 1 d . . .
N8 N 0.3880(4) 0.4331(3) 0.6779(3) 0.0464(9) Uani 1 1 d . . .
C1 C 0.2485(5) 0.7831(4) 0.4578(4) 0.0496(12) Uani 1 1 d . . .
H1 H 0.2864 0.8133 0.5075 0.059 Uiso 1 1 calc R . .
C2 C 0.2011(5) 0.8564(4) 0.3795(5) 0.0530(12) Uani 1 1 d . . .
H2 H 0.2070 0.9353 0.3759 0.064 Uiso 1 1 calc R . .
C3 C 0.1452(5) 0.8149(4) 0.3065(4) 0.0499(12) Uani 1 1 d . . .
H3 H 0.1134 0.8639 0.2512 0.060 Uiso 1 1 calc R . .
C4 C 0.1368(4) 0.7001(4) 0.3161(4) 0.0482(12) Uani 1 1 d . . .
H4 H 0.0977 0.6691 0.2679 0.058 Uiso 1 1 calc R . .
C5 C 0.1854(4) 0.6302(4) 0.3962(4) 0.0443(11) Uani 1 1 d . . .
C6 C 0.1796(4) 0.5094(4) 0.4171(4) 0.0435(11) Uani 1 1 d . . .
C7 C 0.1274(4) 0.4320(4) 0.3752(4) 0.0445(11) Uani 1 1 d . . .
H7 H 0.0838 0.4451 0.3170 0.053 Uiso 1 1 calc R . .
C8 C 0.1211(4) 0.2207(4) 0.4232(4) 0.0461(11) Uani 1 1 d . . .
H8A H 0.0284 0.2286 0.4287 0.055 Uiso 1 1 calc R . .
H8B H 0.1360 0.1701 0.4894 0.055 Uiso 1 1 calc R . .
C9 C 0.2022(5) 0.1655(4) 0.3086(4) 0.0451(11) Uani 1 1 d . . .
C10 C 0.3350(4) 0.1285(4) 0.2831(4) 0.0461(11) Uani 1 1 d . . .
C11 C 0.4008(5) 0.0760(4) 0.1778(4) 0.0546(13) Uani 1 1 d . . .
H11 H 0.4917 0.0519 0.1591 0.065 Uiso 1 1 calc R . .
C12 C 0.3382(5) 0.0579(4) 0.0994(5) 0.0580(14) Uani 1 1 d . . .
H12 H 0.3856 0.0217 0.0278 0.070 Uiso 1 1 calc R . .
C13 C 0.2059(5) 0.0924(4) 0.1255(4) 0.0528(12) Uani 1 1 d . . .
H13 H 0.1614 0.0788 0.0727 0.063 Uiso 1 1 calc R . .
C14 C 0.1390(5) 0.1470(4) 0.2293(4) 0.0471(11) Uani 1 1 d . . .
H14 H 0.0484 0.1723 0.2466 0.056 Uiso 1 1 calc R . .
C15 C 0.5898(5) 0.8629(4) 0.6324(4) 0.0482(12) Uani 1 1 d . . .
H15A H 0.5191 0.9292 0.6416 0.058 Uiso 1 1 calc R . .
H15B H 0.6479 0.8660 0.5511 0.058 Uiso 1 1 calc R . .
C16 C 0.5466(4) 0.6657(4) 0.7244(4) 0.0446(11) Uani 1 1 d . . .
H16 H 0.5923 0.6563 0.7810 0.054 Uiso 1 1 calc R . .
C17 C 0.4795(4) 0.5895(4) 0.6996(4) 0.0459(11) Uani 1 1 d . . .
C18 C 0.4605(4) 0.4730(4) 0.7332(4) 0.0443(11) Uani 1 1 d . . .
C19 C 0.5143(5) 0.4049(4) 0.8122(4) 0.0503(12) Uani 1 1 d . . .
H19 H 0.5618 0.4354 0.8531 0.060 Uiso 1 1 calc R . .
C20 C 0.4968(5) 0.2923(4) 0.8296(4) 0.0520(12) Uani 1 1 d . . .
H20 H 0.5342 0.2434 0.8815 0.062 Uiso 1 1 calc R . .
C21 C 0.4248(5) 0.2508(4) 0.7712(4) 0.0542(12) Uani 1 1 d . . .
H21 H 0.4123 0.1733 0.7820 0.065 Uiso 1 1 calc R . .
C22 C 0.3711(5) 0.3240(4) 0.6967(4) 0.0490(12) Uani 1 1 d . . .
H22 H 0.3204 0.2958 0.6575 0.059 Uiso 1 1 calc R . .
P1 P 0.19087(12) 0.03344(11) 0.73903(11) 0.0518(4) Uani 1 1 d . . .
F1 F 0.2402(3) 0.0464(3) 0.8495(2) 0.0674(8) Uani 1 1 d . . .
F2 F 0.0563(3) 0.0069(2) 0.8258(3) 0.0633(8) Uani 1 1 d . . .
F3 F 0.2489(3) -0.0982(2) 0.7367(3) 0.0662(8) Uani 1 1 d . . .
F4 F 0.1326(3) 0.1671(2) 0.7407(3) 0.0644(8) Uani 1 1 d . . .
F5 F 0.3252(3) 0.0635(2) 0.6523(2) 0.0633(8) Uani 1 1 d . . .
F6 F 0.1424(3) 0.0217(2) 0.6278(3) 0.0710(9) Uani 1 1 d . . .
N9 N 0.3581(6) 0.7708(5) 0.9691(5) 0.0889(16) Uani 1 1 d . . .
C23 C 0.2528(7) 0.7729(5) 0.9770(5) 0.0666(15) Uani 1 1 d . . .
C24 C 0.1190(5) 0.7764(5) 0.9851(5) 0.0653(15) Uani 1 1 d . . .
H24A H 0.1133 0.7464 0.9137 0.098 Uiso 1 1 calc R . .
H24B H 0.0739 0.8555 0.9940 0.098 Uiso 1 1 calc R . .
H24C H 0.0787 0.7298 1.0532 0.098 Uiso 1 1 calc R . .
N10 N 0.2718(5) 0.4605(5) 0.1006(4) 0.0797(15) Uani 1 1 d . . .
C25 C 0.2171(5) 0.4254(5) 0.0484(5) 0.0611(14) Uani 1 1 d . . .
C26 C 0.1457(5) 0.3830(5) -0.0189(5) 0.0645(14) Uani 1 1 d . . .
H26A H 0.0557 0.3838 0.0293 0.097 Uiso 1 1 calc R . .
H26B H 0.1856 0.3047 -0.0419 0.097 Uiso 1 1 calc R . .
H26C H 0.1478 0.4320 -0.0892 0.097 Uiso 1 1 calc R . .


_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 N7 2.000(4) . ?
Cu1 N2 2.022(3) . ?
Cu1 N1 2.040(4) . ?
Cu1 N8 2.047(4) . ?
Cu1 Cl1 2.4000(14) . ?
N1 C1 1.342(6) . ?
N1 C5 1.364(5) . ?
N2 N3 1.322(5) . ?
N2 C6 1.360(6) . ?
N3 N4 1.346(5) . ?
N4 C7 1.341(6) . ?
N4 C8 1.470(5) . ?
N5 C16 1.342(6) . ?
N5 N6 1.351(5) . ?
N5 C15 1.479(6) . ?
N6 N7 1.318(5) . ?
N7 C17 1.375(6) . ?
N8 C22 1.337(6) . ?
N8 C18 1.348(5) . ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.449(6) . ?
C6 C7 1.372(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.390(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.385(6) . ?
C10 C15 1.512(6) 2_666 ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C10 1.512(6) 2_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.446(7) . ?
C18 C19 1.393(6) . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
P1 F3 1.581(3) . ?
P1 F2 1.594(3) . ?
P1 F4 1.604(3) . ?
P1 F5 1.605(3) . ?
P1 F1 1.606(3) . ?
P1 F6 1.606(3) . ?
N9 C23 1.128(7) . ?
C23 C24 1.438(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N10 C25 1.140(6) . ?
C25 C26 1.458(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N7 Cu1 N2 158.33(15) . . ?
N7 Cu1 N1 97.31(15) . . ?
N2 Cu1 N1 79.98(15) . . ?
N7 Cu1 N8 79.94(15) . . ?
N2 Cu1 N8 99.25(15) . . ?
N1 Cu1 N8 170.69(15) . . ?
N7 Cu1 Cl1 103.34(11) . . ?
N2 Cu1 Cl1 98.32(11) . . ?
N1 Cu1 Cl1 95.70(11) . . ?
N8 Cu1 Cl1 93.59(11) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Cu1 126.6(3) . . ?
C5 N1 Cu1 115.8(3) . . ?
N3 N2 C6 110.7(3) . . ?
N3 N2 Cu1 135.5(3) . . ?
C6 N2 Cu1 113.6(3) . . ?
N2 N3 N4 105.2(3) . . ?
C7 N4 N3 112.1(3) . . ?
C7 N4 C8 129.3(4) . . ?
N3 N4 C8 118.6(4) . . ?
C16 N5 N6 112.2(4) . . ?
C16 N5 C15 131.1(4) . . ?
N6 N5 C15 116.7(4) . . ?
N7 N6 N5 105.1(4) . . ?
N6 N7 C17 110.8(3) . . ?
N6 N7 Cu1 135.4(3) . . ?
C17 N7 Cu1 112.9(3) . . ?
C22 N8 C18 118.8(4) . . ?
C22 N8 Cu1 126.8(3) . . ?
C18 N8 Cu1 114.2(3) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 112.6(4) . . ?
C4 C5 C6 125.3(4) . . ?
N2 C6 C7 107.0(4) . . ?
N2 C6 C5 117.9(4) . . ?
C7 C6 C5 135.1(4) . . ?
N4 C7 C6 105.1(4) . . ?
N4 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
N4 C8 C9 112.9(4) . . ?
N4 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 C8 118.1(4) . . ?
C10 C9 C8 122.5(4) . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 C15 118.1(4) . 2_666 ?
C9 C10 C15 123.1(4) . 2_666 ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
N5 C15 C10 112.2(4) . 2_666 ?
N5 C15 H15A 109.2 . . ?
C10 C15 H15A 109.2 2_666 . ?
N5 C15 H15B 109.2 . . ?
C10 C15 H15B 109.2 2_666 . ?
H15A C15 H15B 107.9 . . ?
N5 C16 C17 105.4(4) . . ?
N5 C16 H16 127.3 . . ?
C17 C16 H16 127.3 . . ?
C16 C17 N7 106.5(4) . . ?
C16 C17 C18 136.8(4) . . ?
N7 C17 C18 116.4(4) . . ?
N8 C18 C19 122.0(4) . . ?
N8 C18 C17 113.7(4) . . ?
C19 C18 C17 124.3(4) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N8 C22 C21 122.3(4) . . ?
N8 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
F3 P1 F2 90.41(17) . . ?
F3 P1 F4 179.7(2) . . ?
F2 P1 F4 89.90(16) . . ?
F3 P1 F5 91.00(17) . . ?
F2 P1 F5 178.56(17) . . ?
F4 P1 F5 88.69(16) . . ?
F3 P1 F1 89.88(16) . . ?
F2 P1 F1 89.95(16) . . ?
F4 P1 F1 90.28(16) . . ?
F5 P1 F1 89.77(16) . . ?
F3 P1 F6 90.50(16) . . ?
F2 P1 F6 90.59(17) . . ?
F4 P1 F6 89.34(16) . . ?
F5 P1 F6 89.69(17) . . ?
F1 P1 F6 179.34(19) . . ?
N9 C23 C24 179.0(7) . . ?
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 . . ?
N10 C25 C26 178.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
N7 Cu1 N1 C1 -24.1(4) . . . . ?
N2 Cu1 N1 C1 177.7(4) . . . . ?
Cl1 Cu1 N1 C1 80.2(4) . . . . ?
N7 Cu1 N1 C5 160.3(3) . . . . ?
N2 Cu1 N1 C5 2.1(3) . . . . ?
Cl1 Cu1 N1 C5 -95.4(3) . . . . ?
N7 Cu1 N2 N3 98.9(6) . . . . ?
N1 Cu1 N2 N3 -176.5(4) . . . . ?
N8 Cu1 N2 N3 12.9(4) . . . . ?
Cl1 Cu1 N2 N3 -82.1(4) . . . . ?
N7 Cu1 N2 C6 -87.1(5) . . . . ?
N1 Cu1 N2 C6 -2.6(3) . . . . ?
N8 Cu1 N2 C6 -173.2(3) . . . . ?
Cl1 Cu1 N2 C6 91.8(3) . . . . ?
C6 N2 N3 N4 -0.4(5) . . . . ?
Cu1 N2 N3 N4 173.6(3) . . . . ?
N2 N3 N4 C7 0.4(5) . . . . ?
N2 N3 N4 C8 178.4(4) . . . . ?
C16 N5 N6 N7 0.6(5) . . . . ?
C15 N5 N6 N7 177.6(4) . . . . ?
N5 N6 N7 C17 -1.0(5) . . . . ?
N5 N6 N7 Cu1 167.4(3) . . . . ?
N2 Cu1 N7 N6 87.1(6) . . . . ?
N1 Cu1 N7 N6 5.8(4) . . . . ?
N8 Cu1 N7 N6 176.8(4) . . . . ?
Cl1 Cu1 N7 N6 -91.8(4) . . . . ?
N2 Cu1 N7 C17 -104.7(5) . . . . ?
N1 Cu1 N7 C17 174.1(3) . . . . ?
N8 Cu1 N7 C17 -14.9(3) . . . . ?
Cl1 Cu1 N7 C17 76.4(3) . . . . ?
N7 Cu1 N8 C22 -172.1(4) . . . . ?
N2 Cu1 N8 C22 -14.1(4) . . . . ?
Cl1 Cu1 N8 C22 84.9(4) . . . . ?
N7 Cu1 N8 C18 13.4(3) . . . . ?
N2 Cu1 N8 C18 171.5(3) . . . . ?
Cl1 Cu1 N8 C18 -89.5(3) . . . . ?
C5 N1 C1 C2 -1.5(7) . . . . ?
Cu1 N1 C1 C2 -177.1(4) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C1 N1 C5 C4 1.7(7) . . . . ?
Cu1 N1 C5 C4 177.7(4) . . . . ?
C1 N1 C5 C6 -177.2(4) . . . . ?
Cu1 N1 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 N1 -0.5(7) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
N3 N2 C6 C7 0.3(5) . . . . ?
Cu1 N2 C6 C7 -175.2(3) . . . . ?
N3 N2 C6 C5 178.3(4) . . . . ?
Cu1 N2 C6 C5 2.8(5) . . . . ?
N1 C5 C6 N2 -1.1(6) . . . . ?
C4 C5 C6 N2 -179.9(4) . . . . ?
N1 C5 C6 C7 176.2(5) . . . . ?
C4 C5 C6 C7 -2.6(9) . . . . ?
N3 N4 C7 C6 -0.3(5) . . . . ?
C8 N4 C7 C6 -177.9(4) . . . . ?
N2 C6 C7 N4 0.0(5) . . . . ?
C5 C6 C7 N4 -177.5(5) . . . . ?
C7 N4 C8 C9 69.5(6) . . . . ?
N3 N4 C8 C9 -108.0(4) . . . . ?
N4 C8 C9 C14 -115.0(4) . . . . ?
N4 C8 C9 C10 67.9(6) . . . . ?
C14 C9 C10 C11 1.2(7) . . . . ?
C8 C9 C10 C11 178.2(4) . . . . ?
C14 C9 C10 C15 -175.4(4) . . . 2_666 ?
C8 C9 C10 C15 1.6(7) . . . 2_666 ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C15 C10 C11 C12 175.6(5) 2_666 . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C14 1.3(8) . . . . ?
C12 C13 C14 C9 -1.4(7) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
C8 C9 C14 C13 -177.1(4) . . . . ?
C16 N5 C15 C10 -5.2(7) . . . 2_666 ?
N6 N5 C15 C10 178.5(4) . . . 2_666 ?
N6 N5 C16 C17 0.1(5) . . . . ?
C15 N5 C16 C17 -176.3(4) . . . . ?
N5 C16 C17 N7 -0.7(5) . . . . ?
N5 C16 C17 C18 173.0(5) . . . . ?
N6 N7 C17 C16 1.1(5) . . . . ?
Cu1 N7 C17 C16 -170.1(3) . . . . ?
N6 N7 C17 C18 -174.1(4) . . . . ?
Cu1 N7 C17 C18 14.7(5) . . . . ?
C22 N8 C18 C19 -2.3(7) . . . . ?
Cu1 N8 C18 C19 172.6(4) . . . . ?
C22 N8 C18 C17 175.8(4) . . . . ?
Cu1 N8 C18 C17 -9.3(5) . . . . ?
C16 C17 C18 N8 -176.7(5) . . . . ?
N7 C17 C18 N8 -3.5(6) . . . . ?
C16 C17 C18 C19 1.3(9) . . . . ?
N7 C17 C18 C19 174.5(4) . . . . ?
N8 C18 C19 C20 2.9(7) . . . . ?
C17 C18 C19 C20 -174.9(4) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C18 N8 C22 C21 0.3(7) . . . . ?
Cu1 N8 C22 C21 -173.9(4) . . . . ?
C20 C21 C22 N8 1.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        59.07
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.093
# END OF CIF
####################################################################### 
# 
# 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_Uttam14
_database_code_depnum_ccdc_archive 'CCDC 1006175'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C22 H20 Cu N8 O, 2(B F4), 2.72(C3 H7 N O), 0.5(C4 H10 O)'
_chemical_formula_sum            'C32.17 H44.08 B2 Cu F8 N10.73 O4.22'
_chemical_formula_weight         885.87

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_space_group_name_H-M   'P 21/c'

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                   23.204(5)
_cell_length_b                   16.029(4)
_cell_length_c                   23.192(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.819(15)
_cell_angle_gamma                90
_cell_volume                     7698(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    5672
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      67.62

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3656
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
The crystal was a pseudomerohedral twin, with twin law
0 0 1, 0 -1 0, 1 0 0
The refined BASF parameter is 0.239(2)
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49848
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         68.29
_reflns_number_total             13417
_reflns_number_gt                8613
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.,Twin,SQUEEZE
;

_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)+(0.1793P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13417
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2392
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group

Cu1 Cu 0.42143(4) 0.62731(6) 0.32902(4) 0.0273(2) Uani 1 1 d D . .
Cu2 Cu 1.07673(4) 0.62739(6) 0.67434(4) 0.0248(2) Uani 1 1 d D . .
O1 O 0.4789(3) 0.6238(4) 0.2733(3) 0.0523(13) Uani 1 1 d D . .
H11W H 0.490(4) 0.5726(16) 0.279(4) 0.078 Uiso 1 1 d D . .
H12W H 0.514(2) 0.647(4) 0.302(3) 0.078 Uiso 1 1 d D . .
O2 O 1.0232(3) 0.6229(3) 0.7327(3) 0.0435(11) Uani 1 1 d D . .
H21W H 1.028(4) 0.661(2) 0.758(3) 0.065 Uiso 1 1 d D . .
H22W H 1.027(4) 0.5791(19) 0.754(3) 0.065 Uiso 1 1 d D . .
N1 N 0.4071(2) 0.7542(3) 0.3259(2) 0.0291(11) Uani 1 1 d . . .
N2 N 0.4990(2) 0.6615(3) 0.4081(2) 0.0335(12) Uani 1 1 d . . .
N3 N 0.5498(3) 0.6223(3) 0.4519(3) 0.0364(13) Uani 1 1 d . . .
N4 N 0.5881(2) 0.6803(3) 0.4910(2) 0.0318(12) Uani 1 1 d . . .
N5 N 0.9076(2) 0.5908(4) 0.5085(2) 0.0361(13) Uani 1 1 d . . .
N6 N 0.9474(2) 0.6452(4) 0.5526(2) 0.0330(12) Uani 1 1 d . . .
N7 N 0.9958(3) 0.6021(4) 0.5944(2) 0.0351(13) Uani 1 1 d . . .
N8 N 1.0867(2) 0.4991(3) 0.6706(2) 0.0300(11) Uani 1 1 d . . .
N9 N 0.4246(2) 0.5009(3) 0.3431(2) 0.0286(11) Uani 1 1 d . . .
N10 N 0.3419(2) 0.5942(3) 0.2505(2) 0.0329(12) Uani 1 1 d . . .
N11 N 0.2975(3) 0.6329(4) 0.2003(3) 0.0394(14) Uani 1 1 d . . .
N12 N 0.2590(3) 0.5748(4) 0.1623(2) 0.0361(13) Uani 1 1 d . . .
N13 N 0.2407(2) 0.6632(3) -0.1574(2) 0.0315(12) Uani 1 1 d . . .
N14 N 0.2003(2) 0.6089(3) -0.1982(2) 0.0297(12) Uani 1 1 d . . .
N15 N 0.1584(2) 0.6527(3) -0.2473(2) 0.0296(11) Uani 1 1 d . . .
N16 N 0.0798(2) 0.7551(3) -0.3337(2) 0.0274(11) Uani 1 1 d . . .
C1 C 0.3565(3) 0.7973(4) 0.2819(3) 0.0329(14) Uani 1 1 d . . .
H1 H 0.3227 0.7673 0.2484 0.039 Uiso 1 1 calc R . .
C2 C 0.3515(4) 0.8832(4) 0.2832(4) 0.0417(18) Uani 1 1 d . . .
H2 H 0.3157 0.9119 0.2508 0.050 Uiso 1 1 calc R . .
C3 C 0.4001(3) 0.9259(4) 0.3331(4) 0.0430(17) Uani 1 1 d . . .
H3 H 0.3972 0.9846 0.3365 0.052 Uiso 1 1 calc R . .
C4 C 0.4538(4) 0.8825(4) 0.3790(4) 0.0420(18) Uani 1 1 d . . .
H4 H 0.4883 0.9110 0.4130 0.050 Uiso 1 1 calc R . .
C5 C 0.4547(3) 0.7985(4) 0.3729(3) 0.0298(14) Uani 1 1 d . . .
C6 C 0.5060(3) 0.7446(4) 0.4194(3) 0.0319(14) Uani 1 1 d . . .
C7 C 0.5630(3) 0.7569(4) 0.4721(3) 0.0349(15) Uani 1 1 d . . .
H7 H 0.5815 0.8086 0.4917 0.042 Uiso 1 1 calc R . .
C8 C 0.6501(3) 0.6552(5) 0.5438(3) 0.0352(15) Uani 1 1 d . . .
H8A H 0.6447 0.6017 0.5621 0.042 Uiso 1 1 calc R . .
H8B H 0.6642 0.6978 0.5784 0.042 Uiso 1 1 calc R . .
C9 C 0.7019(3) 0.6452(4) 0.5209(3) 0.0294(13) Uani 1 1 d . . .
C10 C 0.7105(3) 0.5713(4) 0.4973(3) 0.0351(15) Uani 1 1 d . . .
H10 H 0.6845 0.5250 0.4962 0.042 Uiso 1 1 calc R . .
C11 C 0.7558(3) 0.5617(4) 0.4749(3) 0.0404(16) Uani 1 1 d . . .
H11 H 0.7606 0.5095 0.4582 0.048 Uiso 1 1 calc R . .
C12 C 0.7953(3) 0.6303(4) 0.4770(3) 0.0327(15) Uani 1 1 d . . .
C13 C 0.7853(3) 0.7060(5) 0.4999(3) 0.0398(16) Uani 1 1 d . . .
H13 H 0.8105 0.7529 0.5004 0.048 Uiso 1 1 calc R . .
C14 C 0.7392(3) 0.7146(4) 0.5218(3) 0.0399(16) Uani 1 1 d . . .
H14 H 0.7329 0.7669 0.5374 0.048 Uiso 1 1 calc R . .
C15 C 0.8474(3) 0.6217(4) 0.4552(3) 0.0357(16) Uani 1 1 d . . .
H15A H 0.8329 0.5824 0.4184 0.043 Uiso 1 1 calc R . .
H15B H 0.8553 0.6765 0.4405 0.043 Uiso 1 1 calc R . .
C16 C 0.9302(3) 0.5130(4) 0.5227(3) 0.0351(15) Uani 1 1 d . . .
H16 H 0.9109 0.4636 0.4994 0.042 Uiso 1 1 calc R . .
C17 C 0.9883(3) 0.5198(4) 0.5792(3) 0.0321(14) Uani 1 1 d . . .
C18 C 1.0361(3) 0.4627(4) 0.6192(3) 0.0317(14) Uani 1 1 d . . .
C19 C 1.0357(4) 0.3771(4) 0.6097(4) 0.0378(16) Uani 1 1 d . . .
H19 H 1.0012 0.3523 0.5733 0.045 Uiso 1 1 calc R . .
C20 C 1.0854(4) 0.3274(4) 0.6532(3) 0.0415(17) Uani 1 1 d . . .
H20 H 1.0853 0.2686 0.6480 0.050 Uiso 1 1 calc R . .
C21 C 1.1358(4) 0.3679(5) 0.7052(4) 0.0427(18) Uani 1 1 d . . .
H21 H 1.1708 0.3362 0.7359 0.051 Uiso 1 1 calc R . .
C22 C 1.1350(3) 0.4532(4) 0.7122(3) 0.0337(15) Uani 1 1 d . . .
H22 H 1.1697 0.4796 0.7475 0.040 Uiso 1 1 calc R . .
C23 C 0.4680(3) 0.4582(4) 0.3931(3) 0.0318(14) Uani 1 1 d . . .
H23 H 0.5013 0.4882 0.4272 0.038 Uiso 1 1 calc R . .
C24 C 0.4670(3) 0.3717(4) 0.3978(3) 0.0320(15) Uani 1 1 d . . .
H24 H 0.4991 0.3436 0.4342 0.038 Uiso 1 1 calc R . .
C25 C 0.4190(3) 0.3277(4) 0.3491(4) 0.0405(16) Uani 1 1 d . . .
H25 H 0.4176 0.2685 0.3509 0.049 Uiso 1 1 calc R . .
C26 C 0.3724(4) 0.3711(4) 0.2970(4) 0.0431(18) Uani 1 1 d . . .
H26 H 0.3381 0.3421 0.2631 0.052 Uiso 1 1 calc R . .
C27 C 0.3767(3) 0.4579(4) 0.2952(3) 0.0314(14) Uani 1 1 d . . .
C28 C 0.3315(3) 0.5106(4) 0.2432(3) 0.0343(14) Uani 1 1 d . . .
C29 C 0.2771(3) 0.4969(5) 0.1863(3) 0.0391(16) Uani 1 1 d . . .
H29 H 0.2569 0.4453 0.1682 0.047 Uiso 1 1 calc R . .
C30 C 0.2039(3) 0.6004(5) 0.1004(3) 0.0388(16) Uani 1 1 d . . .
H30A H 0.1866 0.6545 0.1062 0.047 Uiso 1 1 calc R . .
H30B H 0.1689 0.5584 0.0874 0.047 Uiso 1 1 calc R . .
C31 C 0.2257(3) 0.6085(4) 0.0470(3) 0.0324(15) Uani 1 1 d . . .
C32 C 0.2251(3) 0.5411(5) 0.0111(3) 0.0402(16) Uani 1 1 d . . .
H32 H 0.2094 0.4890 0.0177 0.048 Uiso 1 1 calc R . .
C33 C 0.2474(3) 0.5481(5) -0.0353(3) 0.0432(17) Uani 1 1 d . . .
H33 H 0.2474 0.5008 -0.0599 0.052 Uiso 1 1 calc R . .
C34 C 0.2692(3) 0.6236(4) -0.0453(3) 0.0318(15) Uani 1 1 d . . .
C35 C 0.2691(3) 0.6915(4) -0.0091(3) 0.0361(15) Uani 1 1 d . . .
H35 H 0.2843 0.7437 -0.0159 0.043 Uiso 1 1 calc R . .
C36 C 0.2468(3) 0.6848(4) 0.0375(3) 0.0366(15) Uani 1 1 d . . .
H36 H 0.2463 0.7320 0.0620 0.044 Uiso 1 1 calc R . .
C37 C 0.2933(3) 0.6322(5) -0.0963(3) 0.0427(18) Uani 1 1 d . . .
H37A H 0.3301 0.6716 -0.0809 0.051 Uiso 1 1 calc R . .
H37B H 0.3085 0.5774 -0.1036 0.051 Uiso 1 1 calc R . .
C38 C 0.2285(3) 0.7407(4) -0.1793(3) 0.0309(14) Uani 1 1 d . . .
H38 H 0.2523 0.7896 -0.1594 0.037 Uiso 1 1 calc R . .
C39 C 0.1734(3) 0.7347(4) -0.2378(3) 0.0290(13) Uani 1 1 d . . .
C40 C 0.1318(3) 0.7927(4) -0.2865(3) 0.0308(14) Uani 1 1 d . . .
C41 C 0.1400(4) 0.8780(4) -0.2851(4) 0.0374(17) Uani 1 1 d . . .
H41 H 0.1761 0.9033 -0.2506 0.045 Uiso 1 1 calc R . .
C42 C 0.0964(4) 0.9252(4) -0.3330(4) 0.0405(16) Uani 1 1 d . . .
H42 H 0.1021 0.9839 -0.3327 0.049 Uiso 1 1 calc R . .
C43 C 0.0431(3) 0.8880(4) -0.3828(3) 0.0368(16) Uani 1 1 d . . .
H43 H 0.0119 0.9206 -0.4168 0.044 Uiso 1 1 calc R . .
C44 C 0.0368(3) 0.8036(4) -0.3816(3) 0.0336(15) Uani 1 1 d . . .
H44 H 0.0008 0.7777 -0.4158 0.040 Uiso 1 1 calc R . .
B1 B 0.3666(4) 0.6313(6) 0.4463(4) 0.044(2) Uani 1 1 d . . .
F1 F 0.3450(2) 0.6315(3) 0.3806(2) 0.0541(12) Uani 1 1 d . . .
F2 F 0.4013(2) 0.7036(3) 0.4736(3) 0.0627(12) Uani 1 1 d . . .
F3 F 0.3141(2) 0.6257(3) 0.4602(3) 0.0572(13) Uani 1 1 d . . .
F4 F 0.4072(2) 0.5615(3) 0.4729(2) 0.0566(12) Uani 1 1 d . . .
B2 B 0.1881(4) 0.8761(5) 0.1094(4) 0.0374(18) Uani 1 1 d . . .
F5 F 0.1226(2) 0.8756(3) 0.0922(2) 0.0494(11) Uani 1 1 d . . .
F6 F 0.2146(2) 0.9481(3) 0.1428(2) 0.0570(11) Uani 1 1 d . . .
F7 F 0.1948(3) 0.8734(3) 0.0519(2) 0.0528(11) Uani 1 1 d . . .
F8 F 0.2166(2) 0.8077(3) 0.1474(2) 0.0495(10) Uani 1 1 d . . .
B3 B 0.1195(5) 0.3755(6) 0.0526(6) 0.059(3) Uani 1 1 d . . .
F9 F 0.0880(3) 0.3060(3) 0.0531(3) 0.0847(17) Uani 1 1 d . . .
F10 F 0.1856(3) 0.3720(4) 0.0841(3) 0.099(2) Uani 1 1 d . . .
F11 F 0.1104(3) 0.3743(4) -0.0128(3) 0.098(2) Uani 1 1 d . . .
F12 F 0.0920(4) 0.4465(4) 0.0541(5) 0.140(4) Uani 1 1 d . . .
B4 B 0.3069(5) 0.1267(6) 0.3671(5) 0.057(3) Uani 1 1 d . . .
F13 F 0.2904(3) 0.0605(3) 0.3283(3) 0.0812(17) Uani 1 1 d . . .
F14 F 0.3164(6) 0.1176(4) 0.4265(4) 0.152(4) Uani 1 1 d . . .
F15 F 0.2725(5) 0.1976(5) 0.3377(3) 0.173(5) Uani 1 1 d . . .
F16 F 0.3634(5) 0.1540(7) 0.3777(5) 0.189(5) Uani 1 1 d . . .
O3 O 1.0900(3) 0.7152(4) 0.8419(3) 0.0710(16) Uani 1 1 d . . .
N17 N 1.0601(3) 0.6824(4) 0.9194(3) 0.0479(15) Uani 1 1 d . . .
C45 C 1.0941(4) 0.7233(6) 0.8957(4) 0.056(2) Uani 1 1 d . . .
H45 H 1.1247 0.7626 0.9234 0.067 Uiso 1 1 calc R . .
C46 C 1.0670(4) 0.6959(6) 0.9840(4) 0.062(2) Uani 1 1 d . . .
H46A H 1.0244 0.7066 0.9817 0.093 Uiso 1 1 calc R . .
H46B H 1.0951 0.7440 1.0035 0.093 Uiso 1 1 calc R . .
H46C H 1.0859 0.6462 1.0104 0.093 Uiso 1 1 calc R . .
C47 C 1.0147(6) 0.6174(6) 0.8817(6) 0.095(4) Uani 1 1 d . . .
H47A H 0.9814 0.6113 0.8963 0.142 Uiso 1 1 calc R . .
H47B H 1.0378 0.5645 0.8875 0.142 Uiso 1 1 calc R . .
H47C H 0.9945 0.6329 0.8358 0.142 Uiso 1 1 calc R . .
O4 O 0.9982(3) 0.4587(4) 0.7466(4) 0.0783(18) Uani 1 1 d . . .
N18 N 1.0727(3) 0.3670(4) 0.8158(3) 0.0512(15) Uani 1 1 d . . .
C48 C 1.0185(4) 0.3856(5) 0.7666(4) 0.0563(19) Uani 1 1 d . . .
H48 H 0.9915 0.3405 0.7433 0.068 Uiso 1 1 calc R . .
C49 C 1.1192(6) 0.4325(7) 0.8543(5) 0.095(4) Uani 1 1 d . . .
H49A H 1.1267 0.4292 0.8993 0.142 Uiso 1 1 calc R . .
H49B H 1.1017 0.4875 0.8366 0.142 Uiso 1 1 calc R . .
H49C H 1.1601 0.4241 0.8523 0.142 Uiso 1 1 calc R . .
C50 C 1.0924(4) 0.2795(7) 0.8363(5) 0.084(3) Uani 1 1 d . . .
H50A H 1.1351 0.2693 0.8387 0.126 Uiso 1 1 calc R . .
H50B H 1.0609 0.2413 0.8049 0.126 Uiso 1 1 calc R . .
H50C H 1.0943 0.2702 0.8789 0.126 Uiso 1 1 calc R . .
O5 O 0.5058(5) 0.4591(6) 0.2578(4) 0.114(3) Uani 1 1 d . . .
N19 N 0.5770(3) 0.3690(4) 0.3264(3) 0.0481(14) Uani 1 1 d . . .
C51 C 0.5247(4) 0.3824(7) 0.2747(4) 0.072(3) Uani 1 1 d . . .
H51 H 0.5001 0.3371 0.2490 0.086 Uiso 1 1 calc R . .
C52 C 0.6135(6) 0.4321(9) 0.3697(5) 0.114(5) Uani 1 1 d . . .
H52A H 0.6150 0.4219 0.4121 0.170 Uiso 1 1 calc R . .
H52B H 0.5934 0.4864 0.3533 0.170 Uiso 1 1 calc R . .
H52C H 0.6575 0.4318 0.3740 0.170 Uiso 1 1 calc R . .
C53 C 0.5972(8) 0.2874(8) 0.3456(7) 0.124(5) Uani 1 1 d . . .
H53A H 0.6387 0.2779 0.3451 0.187 Uiso 1 1 calc R . .
H53B H 0.5650 0.2485 0.3157 0.187 Uiso 1 1 calc R . .
H53C H 0.6020 0.2784 0.3893 0.187 Uiso 1 1 calc R . .
O6 O 0.5882(4) 0.7129(5) 0.3384(4) 0.102(3) Uani 1 1 d . . .
N20 N 0.6630(4) 0.6792(6) 0.3055(4) 0.075(2) Uani 1 1 d . . .
C54 C 0.6418(5) 0.7194(8) 0.3414(5) 0.088(3) Uani 1 1 d . . .
H54 H 0.6709 0.7569 0.3726 0.105 Uiso 1 1 calc R . .
C55 C 0.7282(5) 0.6945(9) 0.3111(5) 0.103(4) Uani 1 1 d . . .
H55A H 0.7255 0.6996 0.2679 0.155 Uiso 1 1 calc R . .
H55B H 0.7566 0.6479 0.3340 0.155 Uiso 1 1 calc R . .
H55C H 0.7456 0.7463 0.3353 0.155 Uiso 1 1 calc R . .
C56 C 0.6247(8) 0.6202(8) 0.2606(7) 0.120(6) Uani 1 1 d . . .
H56A H 0.6457 0.5655 0.2723 0.180 Uiso 1 1 calc R . .
H56B H 0.6191 0.6360 0.2176 0.180 Uiso 1 1 calc R . .
H56C H 0.5824 0.6175 0.2604 0.180 Uiso 1 1 calc R . .
O7 O 0.5767(5) 1.0191(7) 0.4274(5) 0.121(3) Uani 1 1 d . . .
C57 C 0.6083(6) 1.0115(11) 0.3875(8) 0.134(6) Uani 1 1 d . . .
H57A H 0.6446 1.0514 0.4007 0.160 Uiso 1 1 calc R . .
H57B H 0.5779 1.0212 0.3415 0.160 Uiso 1 1 calc R . .
C58 C 0.6333(9) 0.9191(10) 0.3990(9) 0.161(8) Uani 1 1 d . . .
H58A H 0.6565 0.9078 0.3735 0.242 Uiso 1 1 calc R . .
H58B H 0.5965 0.8809 0.3857 0.242 Uiso 1 1 calc R . .
H58C H 0.6624 0.9108 0.4449 0.242 Uiso 1 1 calc R . .
C59 C 0.5496(7) 1.1016(11) 0.4142(8) 0.120(5) Uani 1 1 d . . .
H59A H 0.5820 1.1453 0.4200 0.144 Uiso 1 1 calc R . .
H59B H 0.5121 1.1066 0.3710 0.144 Uiso 1 1 calc R . .
C60 C 0.5320(16) 1.0996(16) 0.4648(12) 0.38(3) Uani 1 1 d . . .
H60A H 0.5100 1.1517 0.4650 0.577 Uiso 1 1 calc R . .
H60B H 0.5708 1.0934 0.5061 0.577 Uiso 1 1 calc R . .
H60C H 0.5029 1.0524 0.4585 0.577 Uiso 1 1 calc R . .


_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 N2 1.982(5) . ?
Cu1 N10 1.992(5) . ?
Cu1 N9 2.048(5) . ?
Cu1 N1 2.056(5) . ?
Cu1 O1 2.239(5) . ?
Cu2 N15 1.987(5) 1_656 ?
Cu2 N7 1.996(5) . ?
Cu2 N16 2.059(5) 1_656 ?
Cu2 N8 2.076(5) . ?
Cu2 O2 2.212(5) . ?
O1 H11W 0.85(2) . ?
O1 H12W 0.86(2) . ?
O2 H21W 0.82(2) . ?
O2 H22W 0.84(2) . ?
N1 C1 1.348(8) . ?
N1 C5 1.351(8) . ?
N2 N3 1.317(7) . ?
N2 C6 1.354(8) . ?
N3 N4 1.322(7) . ?
N4 C7 1.344(8) . ?
N4 C8 1.463(8) . ?
N5 C16 1.335(9) . ?
N5 N6 1.344(8) . ?
N5 C15 1.471(8) . ?
N6 N7 1.303(8) . ?
N7 C17 1.356(8) . ?
N8 C22 1.324(8) . ?
N8 C18 1.369(8) . ?
N9 C23 1.333(8) . ?
N9 C27 1.353(8) . ?
N10 N11 1.311(7) . ?
N10 C28 1.358(8) . ?
N11 N12 1.317(8) . ?
N12 C29 1.354(9) . ?
N12 C30 1.487(8) . ?
N13 N14 1.315(7) . ?
N13 C38 1.324(8) . ?
N13 C37 1.478(8) . ?
N14 N15 1.318(7) . ?
N15 C39 1.352(8) . ?
N15 Cu2 1.987(5) 1_454 ?
N16 C40 1.351(8) . ?
N16 C44 1.355(8) . ?
N16 Cu2 2.060(5) 1_454 ?
C1 C2 1.384(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.355(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(9) . ?
C6 C7 1.351(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.527(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.356(9) . ?
C9 C14 1.403(9) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(10) . ?
C12 C15 1.513(9) . ?
C13 C14 1.382(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.396(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(9) . ?
C18 C19 1.389(9) . ?
C19 C20 1.391(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.459(9) . ?
C28 C29 1.370(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.540(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.361(10) . ?
C31 C36 1.372(9) . ?
C32 C33 1.391(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(9) . ?
C34 C37 1.524(9) . ?
C35 C36 1.394(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.385(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.445(9) . ?
C40 C41 1.378(9) . ?
C41 C42 1.348(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.362(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B1 F1 1.372(10) . ?
B1 F2 1.390(11) . ?
B1 F3 1.396(9) . ?
B1 F4 1.413(8) . ?
B2 F6 1.370(9) . ?
B2 F8 1.375(8) . ?
B2 F5 1.385(9) . ?
B2 F7 1.411(9) . ?
B3 F12 1.312(12) . ?
B3 F9 1.335(10) . ?
B3 F10 1.370(13) . ?
B3 F11 1.434(13) . ?
B4 F16 1.296(13) . ?
B4 F14 1.300(13) . ?
B4 F13 1.331(10) . ?
B4 F15 1.379(13) . ?
O3 C45 1.215(10) . ?
N17 C45 1.321(10) . ?
N17 C46 1.451(10) . ?
N17 C47 1.458(12) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O4 C48 1.270(9) . ?
N18 C48 1.296(10) . ?
N18 C49 1.481(10) . ?
N18 C50 1.485(11) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O5 C51 1.305(12) . ?
N19 C51 1.282(10) . ?
N19 C53 1.392(13) . ?
N19 C52 1.408(11) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O6 C54 1.219(12) . ?
N20 C54 1.311(13) . ?
N20 C56 1.389(14) . ?
N20 C55 1.480(13) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O7 C57 1.422(16) . ?
O7 C59 1.436(16) . ?
C57 C58 1.57(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.41(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
N2 Cu1 N10 178.5(2) . . ?
N2 Cu1 N9 100.0(2) . . ?
N10 Cu1 N9 80.4(2) . . ?
N2 Cu1 N1 79.9(2) . . ?
N10 Cu1 N1 99.4(2) . . ?
N9 Cu1 N1 167.75(19) . . ?
N2 Cu1 O1 90.7(2) . . ?
N10 Cu1 O1 90.7(2) . . ?
N9 Cu1 O1 94.6(2) . . ?
N1 Cu1 O1 97.7(2) . . ?
N15 Cu2 N7 178.7(2) 1_656 . ?
N15 Cu2 N16 79.7(2) 1_656 1_656 ?
N7 Cu2 N16 100.1(2) . 1_656 ?
N15 Cu2 N8 99.4(2) 1_656 . ?
N7 Cu2 N8 80.5(2) . . ?
N16 Cu2 N8 166.35(19) 1_656 . ?
N15 Cu2 O2 90.8(2) 1_656 . ?
N7 Cu2 O2 90.5(2) . . ?
N16 Cu2 O2 98.1(2) 1_656 . ?
N8 Cu2 O2 95.6(2) . . ?
Cu1 O1 H11W 99(5) . . ?
Cu1 O1 H12W 98(5) . . ?
H11W O1 H12W 100(3) . . ?
Cu2 O2 H21W 119(4) . . ?
Cu2 O2 H22W 117(4) . . ?
H21W O2 H22W 104(3) . . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Cu1 127.3(4) . . ?
C5 N1 Cu1 115.5(4) . . ?
N3 N2 C6 109.4(5) . . ?
N3 N2 Cu1 134.9(4) . . ?
C6 N2 Cu1 115.5(4) . . ?
N2 N3 N4 106.5(5) . . ?
N3 N4 C7 111.2(5) . . ?
N3 N4 C8 118.9(5) . . ?
C7 N4 C8 129.8(5) . . ?
C16 N5 N6 111.0(5) . . ?
C16 N5 C15 129.8(6) . . ?
N6 N5 C15 119.2(6) . . ?
N7 N6 N5 106.8(5) . . ?
N6 N7 C17 110.7(5) . . ?
N6 N7 Cu2 135.9(5) . . ?
C17 N7 Cu2 113.4(4) . . ?
C22 N8 C18 120.7(6) . . ?
C22 N8 Cu2 126.4(4) . . ?
C18 N8 Cu2 113.0(4) . . ?
C23 N9 C27 118.1(5) . . ?
C23 N9 Cu1 127.3(4) . . ?
C27 N9 Cu1 114.6(4) . . ?
N11 N10 C28 109.4(5) . . ?
N11 N10 Cu1 135.9(4) . . ?
C28 N10 Cu1 114.6(4) . . ?
N10 N11 N12 106.5(5) . . ?
N11 N12 C29 112.7(5) . . ?
N11 N12 C30 118.7(6) . . ?
C29 N12 C30 128.6(6) . . ?
N14 N13 C38 112.6(5) . . ?
N14 N13 C37 118.7(6) . . ?
C38 N13 C37 128.6(5) . . ?
N13 N14 N15 106.1(5) . . ?
N14 N15 C39 110.0(5) . . ?
N14 N15 Cu2 135.1(4) . 1_454 ?
C39 N15 Cu2 114.7(4) . 1_454 ?
C40 N16 C44 117.8(5) . . ?
C40 N16 Cu2 115.1(4) . 1_454 ?
C44 N16 Cu2 127.0(4) . 1_454 ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.9(7) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.6(6) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 124.1(6) . . ?
N1 C5 C6 112.3(5) . . ?
C4 C5 C6 123.5(6) . . ?
C7 C6 N2 107.5(6) . . ?
C7 C6 C5 135.8(6) . . ?
N2 C6 C5 116.7(5) . . ?
N4 C7 C6 105.4(6) . . ?
N4 C7 H7 127.3 . . ?
C6 C7 H7 127.3 . . ?
N4 C8 C9 111.7(5) . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C14 119.8(6) . . ?
C10 C9 C8 121.0(6) . . ?
C14 C9 C8 119.2(6) . . ?
C9 C10 C11 121.8(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 119.5(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 118.4(7) . . ?
C13 C12 C15 120.4(6) . . ?
C11 C12 C15 121.2(6) . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 119.3(7) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
N5 C15 C12 110.4(5) . . ?
N5 C15 H15A 109.6 . . ?
C12 C15 H15A 109.6 . . ?
N5 C15 H15B 109.6 . . ?
C12 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 C17 105.3(6) . . ?
N5 C16 H16 127.3 . . ?
C17 C16 H16 127.3 . . ?
N7 C17 C16 106.1(6) . . ?
N7 C17 C18 119.1(5) . . ?
C16 C17 C18 134.8(6) . . ?
N8 C18 C19 120.1(6) . . ?
N8 C18 C17 114.0(5) . . ?
C19 C18 C17 125.9(6) . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 117.2(6) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N8 C22 C21 121.1(6) . . ?
N8 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
N9 C23 C24 123.2(6) . . ?
N9 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 118.9(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 119.0(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N9 C27 C26 121.8(6) . . ?
N9 C27 C28 113.6(6) . . ?
C26 C27 C28 124.5(6) . . ?
N10 C28 C29 108.3(6) . . ?
N10 C28 C27 116.5(5) . . ?
C29 C28 C27 135.2(6) . . ?
N12 C29 C28 103.2(6) . . ?
N12 C29 H29 128.4 . . ?
C28 C29 H29 128.4 . . ?
N12 C30 C31 110.4(5) . . ?
N12 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N12 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 121.0(7) . . ?
C32 C31 C30 120.5(6) . . ?
C36 C31 C30 118.5(6) . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.4(6) . . ?
C33 C34 C37 120.3(6) . . ?
C35 C34 C37 120.3(6) . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 118.5(7) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N13 C37 C34 110.0(5) . . ?
N13 C37 H37A 109.7 . . ?
C34 C37 H37A 109.7 . . ?
N13 C37 H37B 109.7 . . ?
C34 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N13 C38 C39 104.7(5) . . ?
N13 C38 H38 127.7 . . ?
C39 C38 H38 127.7 . . ?
N15 C39 C38 106.5(6) . . ?
N15 C39 C40 117.7(5) . . ?
C38 C39 C40 135.8(6) . . ?
N16 C40 C41 121.7(6) . . ?
N16 C40 C39 112.6(5) . . ?
C41 C40 C39 125.6(6) . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.0(6) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 118.2(6) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
N16 C44 C43 122.8(6) . . ?
N16 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
F1 B1 F2 110.4(6) . . ?
F1 B1 F3 109.6(7) . . ?
F2 B1 F3 109.6(7) . . ?
F1 B1 F4 108.9(6) . . ?
F2 B1 F4 109.0(7) . . ?
F3 B1 F4 109.2(6) . . ?
F6 B2 F8 110.3(6) . . ?
F6 B2 F5 108.7(6) . . ?
F8 B2 F5 109.1(6) . . ?
F6 B2 F7 110.3(6) . . ?
F8 B2 F7 110.8(6) . . ?
F5 B2 F7 107.6(6) . . ?
F12 B3 F9 116.7(9) . . ?
F12 B3 F10 117.6(8) . . ?
F9 B3 F10 116.5(9) . . ?
F12 B3 F11 101.4(10) . . ?
F9 B3 F11 100.2(7) . . ?
F10 B3 F11 99.1(8) . . ?
F16 B4 F14 99.4(10) . . ?
F16 B4 F13 110.7(9) . . ?
F14 B4 F13 119.1(9) . . ?
F16 B4 F15 97.2(10) . . ?
F14 B4 F15 113.7(9) . . ?
F13 B4 F15 113.4(9) . . ?
C45 N17 C46 123.2(7) . . ?
C45 N17 C47 120.7(7) . . ?
C46 N17 C47 116.0(7) . . ?
O3 C45 N17 126.1(8) . . ?
O3 C45 H45 116.9 . . ?
N17 C45 H45 116.9 . . ?
N17 C46 H46A 109.5 . . ?
N17 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N17 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N17 C47 H47A 109.5 . . ?
N17 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N17 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 N18 C49 121.4(8) . . ?
C48 N18 C50 122.4(7) . . ?
C49 N18 C50 116.1(7) . . ?
O4 C48 N18 125.9(8) . . ?
O4 C48 H48 117.0 . . ?
N18 C48 H48 117.0 . . ?
N18 C49 H49A 109.5 . . ?
N18 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N18 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N18 C50 H50A 109.5 . . ?
N18 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N18 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N19 C53 119.8(10) . . ?
C51 N19 C52 123.9(10) . . ?
C53 N19 C52 116.1(10) . . ?
N19 C51 O5 119.2(10) . . ?
N19 C51 H51 120.4 . . ?
O5 C51 H51 120.4 . . ?
N19 C52 H52A 109.5 . . ?
N19 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N19 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N19 C53 H53A 109.5 . . ?
N19 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N19 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 N20 C56 121.0(10) . . ?
C54 N20 C55 121.6(10) . . ?
C56 N20 C55 117.5(10) . . ?
O6 C54 N20 126.0(11) . . ?
O6 C54 H54 117.0 . . ?
N20 C54 H54 117.0 . . ?
N20 C55 H55A 109.5 . . ?
N20 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N20 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N20 C56 H56A 109.5 . . ?
N20 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N20 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 O7 C59 104.2(13) . . ?
O7 C57 C58 103.3(14) . . ?
O7 C57 H57A 111.1 . . ?
C58 C57 H57A 111.1 . . ?
O7 C57 H57B 111.1 . . ?
C58 C57 H57B 111.1 . . ?
H57A C57 H57B 109.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 O7 93.7(17) . . ?
C60 C59 H59A 113.0 . . ?
O7 C59 H59A 113.0 . . ?
C60 C59 H59B 113.0 . . ?
O7 C59 H59B 113.0 . . ?
H59A C59 H59B 110.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 C1 -178.0(6) . . . . ?
N10 Cu1 N1 C1 0.6(6) . . . . ?
N9 Cu1 N1 C1 -87.6(11) . . . . ?
O1 Cu1 N1 C1 92.6(6) . . . . ?
N2 Cu1 N1 C5 3.4(4) . . . . ?
N10 Cu1 N1 C5 -177.9(4) . . . . ?
N9 Cu1 N1 C5 93.9(11) . . . . ?
O1 Cu1 N1 C5 -85.9(5) . . . . ?
N9 Cu1 N2 N3 15.6(7) . . . . ?
N1 Cu1 N2 N3 -176.8(7) . . . . ?
O1 Cu1 N2 N3 -79.2(6) . . . . ?
N9 Cu1 N2 C6 -170.1(5) . . . . ?
N1 Cu1 N2 C6 -2.5(5) . . . . ?
O1 Cu1 N2 C6 95.1(5) . . . . ?
C6 N2 N3 N4 0.7(7) . . . . ?
Cu1 N2 N3 N4 175.3(5) . . . . ?
N2 N3 N4 C7 -1.1(7) . . . . ?
N2 N3 N4 C8 -177.9(5) . . . . ?
C16 N5 N6 N7 0.8(7) . . . . ?
C15 N5 N6 N7 179.0(5) . . . . ?
N5 N6 N7 C17 -0.8(7) . . . . ?
N5 N6 N7 Cu2 179.7(5) . . . . ?
N16 Cu2 N7 N6 -13.9(7) 1_656 . . . ?
N8 Cu2 N7 N6 180.0(7) . . . . ?
O2 Cu2 N7 N6 84.4(7) . . . . ?
N16 Cu2 N7 C17 166.6(4) 1_656 . . . ?
N8 Cu2 N7 C17 0.4(4) . . . . ?
O2 Cu2 N7 C17 -95.1(5) . . . . ?
N15 Cu2 N8 C22 1.6(6) 1_656 . . . ?
N7 Cu2 N8 C22 -179.8(6) . . . . ?
N16 Cu2 N8 C22 86.6(11) 1_656 . . . ?
O2 Cu2 N8 C22 -90.2(5) . . . . ?
N15 Cu2 N8 C18 -179.3(4) 1_656 . . . ?
N7 Cu2 N8 C18 -0.7(4) . . . . ?
N16 Cu2 N8 C18 -94.3(10) 1_656 . . . ?
O2 Cu2 N8 C18 88.9(4) . . . . ?
N2 Cu1 N9 C23 0.5(6) . . . . ?
N10 Cu1 N9 C23 -178.1(6) . . . . ?
N1 Cu1 N9 C23 -87.8(11) . . . . ?
O1 Cu1 N9 C23 92.0(5) . . . . ?
N2 Cu1 N9 C27 -179.1(4) . . . . ?
N10 Cu1 N9 C27 2.4(4) . . . . ?
N1 Cu1 N9 C27 92.6(11) . . . . ?
O1 Cu1 N9 C27 -87.6(5) . . . . ?
N9 Cu1 N10 N11 -178.3(7) . . . . ?
N1 Cu1 N10 N11 14.1(7) . . . . ?
O1 Cu1 N10 N11 -83.8(7) . . . . ?
N9 Cu1 N10 C28 -3.4(5) . . . . ?
N1 Cu1 N10 C28 -171.0(5) . . . . ?
O1 Cu1 N10 C28 91.1(5) . . . . ?
C28 N10 N11 N12 1.0(7) . . . . ?
Cu1 N10 N11 N12 176.1(5) . . . . ?
N10 N11 N12 C29 -0.2(8) . . . . ?
N10 N11 N12 C30 -179.1(5) . . . . ?
C38 N13 N14 N15 -2.8(7) . . . . ?
C37 N13 N14 N15 179.0(5) . . . . ?
N13 N14 N15 C39 1.2(7) . . . . ?
N13 N14 N15 Cu2 -172.5(4) . . . 1_454 ?
C5 N1 C1 C2 -0.5(10) . . . . ?
Cu1 N1 C1 C2 -179.0(5) . . . . ?
N1 C1 C2 C3 -1.7(11) . . . . ?
C1 C2 C3 C4 2.7(11) . . . . ?
C2 C3 C4 C5 -1.7(12) . . . . ?
C1 N1 C5 C4 1.7(10) . . . . ?
Cu1 N1 C5 C4 -179.6(6) . . . . ?
C1 N1 C5 C6 177.8(6) . . . . ?
Cu1 N1 C5 C6 -3.5(7) . . . . ?
C3 C4 C5 N1 -0.6(12) . . . . ?
C3 C4 C5 C6 -176.3(7) . . . . ?
N3 N2 C6 C7 -0.1(8) . . . . ?
Cu1 N2 C6 C7 -175.8(4) . . . . ?
N3 N2 C6 C5 177.2(6) . . . . ?
Cu1 N2 C6 C5 1.4(7) . . . . ?
N1 C5 C6 C7 177.7(8) . . . . ?
C4 C5 C6 C7 -6.2(13) . . . . ?
N1 C5 C6 N2 1.4(8) . . . . ?
C4 C5 C6 N2 177.6(7) . . . . ?
N3 N4 C7 C6 1.0(8) . . . . ?
C8 N4 C7 C6 177.3(6) . . . . ?
N2 C6 C7 N4 -0.5(7) . . . . ?
C5 C6 C7 N4 -177.1(7) . . . . ?
N3 N4 C8 C9 82.9(7) . . . . ?
C7 N4 C8 C9 -93.1(8) . . . . ?
N4 C8 C9 C10 -88.5(7) . . . . ?
N4 C8 C9 C14 88.7(7) . . . . ?
C14 C9 C10 C11 1.1(10) . . . . ?
C8 C9 C10 C11 178.3(6) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C10 C11 C12 C15 177.7(6) . . . . ?
C11 C12 C13 C14 1.7(9) . . . . ?
C15 C12 C13 C14 -178.0(6) . . . . ?
C12 C13 C14 C9 0.0(10) . . . . ?
C10 C9 C14 C13 -1.4(9) . . . . ?
C8 C9 C14 C13 -178.7(6) . . . . ?
C16 N5 C15 C12 95.2(8) . . . . ?
N6 N5 C15 C12 -82.7(7) . . . . ?
C13 C12 C15 N5 94.0(7) . . . . ?
C11 C12 C15 N5 -85.7(7) . . . . ?
N6 N5 C16 C17 -0.5(7) . . . . ?
C15 N5 C16 C17 -178.5(6) . . . . ?
N6 N7 C17 C16 0.5(7) . . . . ?
Cu2 N7 C17 C16 -179.9(4) . . . . ?
N6 N7 C17 C18 -179.8(6) . . . . ?
Cu2 N7 C17 C18 -0.1(7) . . . . ?
N5 C16 C17 N7 0.0(7) . . . . ?
N5 C16 C17 C18 -179.6(7) . . . . ?
C22 N8 C18 C19 -1.2(9) . . . . ?
Cu2 N8 C18 C19 179.7(5) . . . . ?
C22 N8 C18 C17 179.9(6) . . . . ?
Cu2 N8 C18 C17 0.8(7) . . . . ?
N7 C17 C18 N8 -0.5(9) . . . . ?
C16 C17 C18 N8 179.2(7) . . . . ?
N7 C17 C18 C19 -179.3(6) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
N8 C18 C19 C20 2.0(11) . . . . ?
C17 C18 C19 C20 -179.3(7) . . . . ?
C18 C19 C20 C21 -1.5(11) . . . . ?
C19 C20 C21 C22 0.3(11) . . . . ?
C18 N8 C22 C21 -0.1(10) . . . . ?
Cu2 N8 C22 C21 179.0(5) . . . . ?
C20 C21 C22 N8 0.5(11) . . . . ?
C27 N9 C23 C24 1.0(9) . . . . ?
Cu1 N9 C23 C24 -178.6(5) . . . . ?
N9 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C24 C25 C26 C27 1.4(11) . . . . ?
C23 N9 C27 C26 -0.4(10) . . . . ?
Cu1 N9 C27 C26 179.2(5) . . . . ?
C23 N9 C27 C28 179.5(6) . . . . ?
Cu1 N9 C27 C28 -0.9(7) . . . . ?
C25 C26 C27 N9 -0.8(11) . . . . ?
C25 C26 C27 C28 179.4(7) . . . . ?
N11 N10 C28 C29 -1.4(8) . . . . ?
Cu1 N10 C28 C29 -177.7(5) . . . . ?
N11 N10 C28 C27 -179.7(6) . . . . ?
Cu1 N10 C28 C27 4.0(7) . . . . ?
N9 C27 C28 N10 -2.0(9) . . . . ?
C26 C27 C28 N10 177.8(7) . . . . ?
N9 C27 C28 C29 -179.8(8) . . . . ?
C26 C27 C28 C29 0.1(13) . . . . ?
N11 N12 C29 C28 -0.7(8) . . . . ?
C30 N12 C29 C28 178.1(6) . . . . ?
N10 C28 C29 N12 1.2(8) . . . . ?
C27 C28 C29 N12 179.1(7) . . . . ?
N11 N12 C30 C31 85.8(8) . . . . ?
C29 N12 C30 C31 -92.9(8) . . . . ?
N12 C30 C31 C32 87.3(8) . . . . ?
N12 C30 C31 C36 -91.6(7) . . . . ?
C36 C31 C32 C33 1.5(10) . . . . ?
C30 C31 C32 C33 -177.4(6) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C32 C33 C34 C37 -179.6(6) . . . . ?
C33 C34 C35 C36 -0.2(9) . . . . ?
C37 C34 C35 C36 179.6(6) . . . . ?
C32 C31 C36 C35 -1.4(10) . . . . ?
C30 C31 C36 C35 177.5(6) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
N14 N13 C37 C34 -85.9(7) . . . . ?
C38 N13 C37 C34 96.2(8) . . . . ?
C33 C34 C37 N13 95.5(7) . . . . ?
C35 C34 C37 N13 -84.3(7) . . . . ?
N14 N13 C38 C39 3.2(7) . . . . ?
C37 N13 C38 C39 -178.8(6) . . . . ?
N14 N15 C39 C38 0.7(7) . . . . ?
Cu2 N15 C39 C38 175.8(4) 1_454 . . . ?
N14 N15 C39 C40 -178.9(5) . . . . ?
Cu2 N15 C39 C40 -3.8(7) 1_454 . . . ?
N13 C38 C39 N15 -2.3(7) . . . . ?
N13 C38 C39 C40 177.2(7) . . . . ?
C44 N16 C40 C41 2.6(9) . . . . ?
Cu2 N16 C40 C41 -179.2(5) 1_454 . . . ?
C44 N16 C40 C39 179.1(5) . . . . ?
Cu2 N16 C40 C39 -2.7(7) 1_454 . . . ?
N15 C39 C40 N16 4.3(8) . . . . ?
C38 C39 C40 N16 -175.2(7) . . . . ?
N15 C39 C40 C41 -179.4(6) . . . . ?
C38 C39 C40 C41 1.2(12) . . . . ?
N16 C40 C41 C42 -2.2(10) . . . . ?
C39 C40 C41 C42 -178.2(6) . . . . ?
C40 C41 C42 C43 1.0(11) . . . . ?
C41 C42 C43 C44 -0.3(11) . . . . ?
C40 N16 C44 C43 -1.9(9) . . . . ?
Cu2 N16 C44 C43 -179.9(5) 1_454 . . . ?
C42 C43 C44 N16 0.8(11) . . . . ?
C46 N17 C45 O3 -179.1(8) . . . . ?
C47 N17 C45 O3 3.5(14) . . . . ?
C49 N18 C48 O4 -1.9(15) . . . . ?
C50 N18 C48 O4 179.4(9) . . . . ?
C53 N19 C51 O5 179.0(10) . . . . ?
C52 N19 C51 O5 5.1(16) . . . . ?
C56 N20 C54 O6 -3.0(19) . . . . ?
C55 N20 C54 O6 177.3(11) . . . . ?
C59 O7 C57 C58 -176.2(11) . . . . ?
C57 O7 C59 C60 -170.6(14) . . . . ?

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
O1 H11W O5 0.85(2) 1.96(3) 2.773(11) 159(8) .
O1 H12W O6 0.86(2) 1.87(3) 2.700(10) 161(8) .
O2 H21W O3 0.82(2) 2.02(5) 2.732(8) 145(8) .
O2 H22W O4 0.84(2) 2.02(4) 2.745(8) 143(6) .

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.127

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.170 0.045 0.820 149 58 ' '
2 0.830 -0.045 0.180 149 59 ' '
3 0.170 0.455 0.320 149 56 ' '
4 0.830 0.545 0.680 149 59 ' '
_platon_squeeze_details          
;
The 232 total electrons removed by SQUEEZE correspond to 5.8 disordered
dimethylformamide molecules per unit cell, or 0.72 per Cu complex. This
solvent is included in the formula, FW, density, etc., but is not in the
model.
;

# END OF CIF
####################################################################### 
# 
# 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_Compound13
_database_code_depnum_ccdc_archive 'CCDC 1006179'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Cu2 N18, 4(N O3), 3.4(C3 H7 N O)'
_chemical_formula_sum            'C60.20 H71.80 Cu2 N25.40 O15.40'
_chemical_formula_weight         1524.71

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2967(16)
_cell_length_b                   12.4835(15)
_cell_length_c                   14.0440(18)
_cell_angle_alpha                108.711(7)
_cell_angle_beta                 114.045(8)
_cell_angle_gamma                98.653(8)
_cell_volume                     1763.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    7400
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      64.16

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30628
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         69.07
_reflns_number_total             6074
_reflns_number_gt                4166
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.,SQUEEZE
;

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6074
_refine_ls_number_parameters     393
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.1025
_refine_ls_wR_factor_ref         0.3227
_refine_ls_wR_factor_gt          0.2985
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.198
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47924(7) 0.69311(5) 0.34569(6) 0.0322(3) Uani 1 1 d U . .
N1 N 0.3440(4) 0.7525(3) 0.3738(4) 0.0305(10) Uani 1 1 d U . .
N2 N 0.5875(4) 0.8345(4) 0.4940(4) 0.0366(11) Uani 1 1 d U . .
N3 N 0.7086(4) 0.8764(4) 0.5693(4) 0.0438(13) Uani 1 1 d U . .
N4 N 0.7221(5) 0.9585(4) 0.6640(4) 0.0425(12) Uani 1 1 d U . .
N5 N 0.7615(6) 0.6110(4) 0.9433(4) 0.0555(15) Uani 1 1 d U . .
N6 N 0.7478(5) 0.5165(4) 0.8574(4) 0.0409(12) Uani 1 1 d U . .
N7 N 0.6300(5) 0.4460(4) 0.8034(4) 0.0397(12) Uani 1 1 d U . .
N8 N 0.3878(5) 0.3416(4) 0.7001(4) 0.0441(13) Uani 1 1 d U . .
N9 N 0.4933(4) 0.5689(3) 0.4458(3) 0.0317(10) Uani 1 1 d U . .
C1 C 0.2189(6) 0.7056(5) 0.3025(5) 0.0366(13) Uani 1 1 d U . .
H1 H 0.1869 0.6372 0.2320 0.044 Uiso 1 1 calc R . .
C2 C 0.1356(7) 0.7546(7) 0.3293(6) 0.0593(19) Uani 1 1 d U . .
H2 H 0.0478 0.7214 0.2766 0.071 Uiso 1 1 calc R . .
C3 C 0.1818(7) 0.8534(6) 0.4345(6) 0.0583(19) Uani 1 1 d U . .
H3 H 0.1259 0.8874 0.4548 0.070 Uiso 1 1 calc R . .
C4 C 0.3097(7) 0.9000(5) 0.5080(6) 0.0477(15) Uani 1 1 d U . .
H4 H 0.3434 0.9663 0.5803 0.057 Uiso 1 1 calc R . .
C5 C 0.3893(5) 0.8491(4) 0.4754(4) 0.0315(12) Uani 1 1 d U . .
C6 C 0.5234(6) 0.8903(4) 0.5431(5) 0.0364(13) Uani 1 1 d U . .
C7 C 0.6130(6) 0.9700(4) 0.6536(5) 0.0434(14) Uani 1 1 d U . .
H7 H 0.5994 1.0224 0.7106 0.052 Uiso 1 1 calc R . .
C8 C 0.8471(6) 1.0117(5) 0.7702(5) 0.0577(19) Uani 1 1 d U . .
H8A H 0.8553 1.0929 0.8196 0.069 Uiso 1 1 calc R . .
H8B H 0.9146 1.0190 0.7491 0.069 Uiso 1 1 calc R . .
C9 C 0.8619(6) 0.9360(5) 0.8354(5) 0.0514(17) Uani 1 1 d U . .
C10 C 0.9098(8) 0.8404(6) 0.8119(7) 0.075(2) Uani 1 1 d U . .
H10 H 0.9376 0.8247 0.7563 0.090 Uiso 1 1 calc R . .
C11 C 0.9155(8) 0.7705(6) 0.8714(7) 0.072(2) Uani 1 1 d U . .
H11 H 0.9482 0.7065 0.8563 0.087 Uiso 1 1 calc R . .
C12 C 0.8754(7) 0.7907(5) 0.9516(6) 0.063(2) Uani 1 1 d U . .
C13 C 0.8262(8) 0.8832(7) 0.9729(7) 0.073(2) Uani 1 1 d U . .
H13 H 0.7952 0.8971 1.0261 0.087 Uiso 1 1 calc R . .
C14 C 0.8231(8) 0.9562(6) 0.9140(6) 0.069(2) Uani 1 1 d U . .
H14 H 0.7926 1.0216 0.9305 0.083 Uiso 1 1 calc R . .
C15 C 0.8790(7) 0.7117(5) 1.0117(6) 0.067(2) Uani 1 1 d U . .
H15A H 0.9513 0.6819 1.0220 0.081 Uiso 1 1 calc R . .
H15B H 0.8893 0.7572 1.0887 0.081 Uiso 1 1 calc R . .
C16 C 0.6534(7) 0.6075(5) 0.9459(5) 0.0586(19) Uani 1 1 d U . .
H16 H 0.6385 0.6658 0.9978 0.070 Uiso 1 1 calc R . .
C17 C 0.5667(6) 0.4974(5) 0.8539(5) 0.0448(15) Uani 1 1 d U . .
C18 C 0.4337(6) 0.4360(5) 0.8010(5) 0.0497(17) Uani 1 1 d U . .
C19 C 0.3566(8) 0.4737(7) 0.8467(7) 0.072(2) Uani 1 1 d U . .
H19 H 0.3908 0.5417 0.9179 0.086 Uiso 1 1 calc R . .
C20 C 0.2316(9) 0.4105(8) 0.7866(9) 0.105(4) Uani 1 1 d U . .
H20 H 0.1759 0.4348 0.8133 0.126 Uiso 1 1 calc R . .
C21 C 0.1869(8) 0.3080(9) 0.6834(8) 0.108(4) Uani 1 1 d U . .
H21 H 0.1008 0.2598 0.6419 0.130 Uiso 1 1 calc R . .
C22 C 0.2670(6) 0.2780(6) 0.6431(6) 0.063(2) Uani 1 1 d U . .
H22 H 0.2353 0.2098 0.5725 0.076 Uiso 1 1 calc R . .
C23 C 0.3699(12) 0.5320(11) 0.4433(12) 0.046(3) Uani 0.50 1 d PU A -1
H23A H 0.3006 0.4885 0.3629 0.056 Uiso 0.50 1 calc PR A -1
H23B H 0.3522 0.6032 0.4823 0.056 Uiso 0.50 1 calc PR A -1
C24 C 0.3814(13) 0.4485(12) 0.5078(14) 0.057(3) Uani 0.50 1 d PU . -1
H24A H 0.3644 0.4831 0.5723 0.069 Uiso 0.50 1 calc PR . -1
H24B H 0.3160 0.3694 0.4540 0.069 Uiso 0.50 1 calc PR . -1
C25 C 0.5109(13) 0.4570(10) 0.3828(10) 0.043(3) Uani 0.50 1 d PU A -1
H25A H 0.5888 0.4775 0.3780 0.051 Uiso 0.50 1 calc PR A -1
H25B H 0.4391 0.4146 0.3035 0.051 Uiso 0.50 1 calc PR A -1
C26 C 0.5195(13) 0.3763(9) 0.4445(9) 0.042(3) Uani 0.50 1 d PU . -1
H26A H 0.6014 0.3618 0.4665 0.051 Uiso 0.50 1 calc PR . -1
H26B H 0.4520 0.2982 0.3914 0.051 Uiso 0.50 1 calc PR . -1
C27 C 0.5924(11) 0.6305(9) 0.5599(9) 0.042(3) Uani 0.50 1 d PU A -1
H27A H 0.5778 0.7035 0.5997 0.051 Uiso 0.50 1 calc PR A -1
H27B H 0.6727 0.6551 0.5597 0.051 Uiso 0.50 1 calc PR A -1
C28 C 0.6019(3) 0.5499(2) 0.6254(2) 0.050(3) Uani 0.50 1 d PU . -1
H28A H 0.6866 0.5410 0.6532 0.060 Uiso 0.50 1 calc PR . -1
H28B H 0.5923 0.5896 0.6935 0.060 Uiso 0.50 1 calc PR . -1
N10 N 0.3186(3) 0.7514(2) 0.1081(2) 0.053(3) Uani 0.482(6) 1 d PRDU B 1
O1 O 0.3081(3) 0.6617(2) 0.0201(2) 0.0384(15) Uani 0.482(6) 1 d PRDU B 1
O2 O 0.4335(3) 0.8113(2) 0.2034(2) 0.0384(15) Uani 0.482(6) 1 d PRDU B 1
O3 O 0.2130(3) 0.7689(2) 0.1015(2) 0.0384(15) Uani 0.482(6) 1 d PRDU B 1
N10A N 0.1463(3) 0.6239(2) -0.0128(2) 0.059(3) Uani 0.518(6) 1 d PRDU B 2
O1A O 0.2586(3) 0.6450(2) -0.0040(2) 0.0630(18) Uani 0.518(6) 1 d PRDU B 2
O2A O 0.0569(3) 0.5162(2) -0.0800(2) 0.0630(18) Uani 0.518(6) 1 d PRDU B 2
O3A O 0.1338(3) 0.7098(2) 0.0649(2) 0.0630(18) Uani 0.518(6) 1 d PRDU B 2
N11 N 0.2655(3) 0.1289(2) 0.7894(2) 0.097(5) Uani 0.543(7) 1 d PRDU C 1
O4 O 0.3799(3) 0.1951(2) 0.8738(2) 0.109(3) Uani 0.543(7) 1 d PRDU C 1
O5 O 0.2443(3) 0.0695(2) 0.6818(2) 0.109(3) Uani 0.543(7) 1 d PRDU C 1
O6 O 0.1646(3) 0.1336(2) 0.8029(2) 0.109(3) Uani 0.543(7) 1 d PRDU C 1
N11A N 0.0932(3) -0.0008(2) 0.6629(2) 0.071(4) Uani 0.457(7) 1 d PRDU C 2
O4A O -0.0034(3) -0.0787(2) 0.5606(2) 0.096(4) Uani 0.457(7) 1 d PRDU C 2
O5A O 0.2101(3) 0.0161(2) 0.6784(2) 0.096(4) Uani 0.457(7) 1 d PRDU C 2
O6A O 0.0724(3) 0.0786(2) 0.7358(2) 0.096(4) Uani 0.457(7) 1 d PRDU C 2


_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 N7 1.969(4) 2_666 ?
Cu1 N2 1.975(4) . ?
Cu1 N8 2.040(5) 2_666 ?
Cu1 N1 2.046(4) . ?
Cu1 N9 2.387(4) . ?
N1 C1 1.345(7) . ?
N1 C5 1.359(6) . ?
N2 N3 1.318(6) . ?
N2 C6 1.372(7) . ?
N3 N4 1.319(7) . ?
N4 C7 1.324(8) . ?
N4 C8 1.488(7) . ?
N5 N6 1.318(7) . ?
N5 C16 1.339(9) . ?
N5 C15 1.462(8) . ?
N6 N7 1.319(6) . ?
N7 C17 1.353(7) . ?
N7 Cu1 1.969(4) 2_666 ?
N8 C22 1.322(8) . ?
N8 C18 1.339(7) . ?
N8 Cu1 2.040(5) 2_666 ?
N9 C27 1.407(11) . ?
N9 C28 1.463(5) 2_666 ?
N9 C24 1.489(14) 2_666 ?
N9 C25 1.495(10) . ?
N9 C23 1.500(12) . ?
N9 C26 1.554(11) 2_666 ?
C1 C2 1.386(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.429(8) . ?
C6 C7 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.495(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.341(10) . ?
C9 C10 1.413(10) . ?
C10 C11 1.380(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(11) . ?
C12 C15 1.484(10) . ?
C13 C14 1.408(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.412(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.443(8) . ?
C18 C19 1.403(8) . ?
C19 C20 1.359(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.573(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N9 1.489(14) 2_666 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N9 1.554(11) 2_666 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.554(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N9 1.463(5) 2_666 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N10 O1 1.3180 . ?
N10 O3 1.3198 . ?
N10 O2 1.3590 . ?
N10A O1A 1.3123 . ?
N10A O3A 1.3407 . ?
N10A O2A 1.3433 . ?
N11 O4 1.3160 . ?
N11 O6 1.3366 . ?
N11 O5 1.3421 . ?
N11A O6A 1.3169 . ?
N11A O5A 1.3351 . ?
N11A O4A 1.3367 . ?

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
N7 Cu1 N2 179.0(2) 2_666 . ?
N7 Cu1 N8 80.91(19) 2_666 2_666 ?
N2 Cu1 N8 99.41(19) . 2_666 ?
N7 Cu1 N1 99.26(19) 2_666 . ?
N2 Cu1 N1 80.21(18) . . ?
N8 Cu1 N1 167.4(2) 2_666 . ?
N7 Cu1 N9 91.13(17) 2_666 . ?
N2 Cu1 N9 89.81(17) . . ?
N8 Cu1 N9 96.74(19) 2_666 . ?
N1 Cu1 N9 95.89(16) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 Cu1 126.4(3) . . ?
C5 N1 Cu1 114.6(4) . . ?
N3 N2 C6 109.5(4) . . ?
N3 N2 Cu1 134.5(4) . . ?
C6 N2 Cu1 114.5(4) . . ?
N2 N3 N4 106.7(5) . . ?
N3 N4 C7 112.1(5) . . ?
N3 N4 C8 119.2(5) . . ?
C7 N4 C8 128.0(5) . . ?
N6 N5 C16 111.9(5) . . ?
N6 N5 C15 120.3(6) . . ?
C16 N5 C15 127.1(6) . . ?
N5 N6 N7 107.6(5) . . ?
N6 N7 C17 109.5(4) . . ?
N6 N7 Cu1 135.2(4) . 2_666 ?
C17 N7 Cu1 113.9(4) . 2_666 ?
C22 N8 C18 119.5(5) . . ?
C22 N8 Cu1 126.4(4) . 2_666 ?
C18 N8 Cu1 114.0(4) . 2_666 ?
C27 N9 C28 136.5(6) . 2_666 ?
C27 N9 C24 53.8(8) . 2_666 ?
C28 N9 C24 107.3(6) 2_666 2_666 ?
C27 N9 C25 111.3(8) . . ?
C28 N9 C25 53.4(6) 2_666 . ?
C24 N9 C25 59.8(8) 2_666 . ?
C27 N9 C23 110.8(8) . . ?
C28 N9 C23 54.5(5) 2_666 . ?
C24 N9 C23 139.0(8) 2_666 . ?
C25 N9 C23 106.8(8) . . ?
C27 N9 C26 53.5(7) . 2_666 ?
C28 N9 C26 107.0(5) 2_666 2_666 ?
C24 N9 C26 102.8(8) 2_666 2_666 ?
C25 N9 C26 137.6(7) . 2_666 ?
C23 N9 C26 59.1(7) . 2_666 ?
C27 N9 Cu1 110.4(5) . . ?
C28 N9 Cu1 113.1(3) 2_666 . ?
C24 N9 Cu1 112.7(6) 2_666 . ?
C25 N9 Cu1 109.2(5) . . ?
C23 N9 Cu1 108.3(5) . . ?
C26 N9 Cu1 113.2(5) 2_666 . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.5(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 124.7(5) . . ?
N2 C6 C7 105.9(5) . . ?
N2 C6 C5 116.7(4) . . ?
C7 C6 C5 137.1(5) . . ?
N4 C7 C6 105.8(5) . . ?
N4 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
N4 C8 C9 110.8(5) . . ?
N4 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C14 C9 C10 119.5(7) . . ?
C14 C9 C8 118.9(7) . . ?
C10 C9 C8 121.5(7) . . ?
C11 C10 C9 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 122.0(8) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 C15 120.8(7) . . ?
C13 C12 C15 119.9(8) . . ?
C12 C13 C14 118.6(8) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 122.0(8) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N5 C15 C12 109.1(5) . . ?
N5 C15 H15A 109.9 . . ?
C12 C15 H15A 109.9 . . ?
N5 C15 H15B 109.9 . . ?
C12 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C16 C17 104.1(5) . . ?
N5 C16 H16 127.9 . . ?
C17 C16 H16 127.9 . . ?
N7 C17 C16 106.7(6) . . ?
N7 C17 C18 117.1(4) . . ?
C16 C17 C18 136.0(6) . . ?
N8 C18 C19 122.2(6) . . ?
N8 C18 C17 113.7(5) . . ?
C19 C18 C17 124.0(5) . . ?
C20 C19 C18 118.3(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 118.3(7) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N8 C22 C21 121.4(6) . . ?
N8 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N9 C23 C24 107.0(9) . . ?
N9 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
N9 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N9 C24 C23 114.0(10) 2_666 . ?
N9 C24 H24A 108.7 2_666 . ?
C23 C24 H24A 108.7 . . ?
N9 C24 H24B 108.7 2_666 . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N9 C25 C26 110.2(8) . . ?
N9 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N9 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N9 112.2(8) . 2_666 ?
C25 C26 H26A 109.2 . . ?
N9 C26 H26A 109.2 2_666 . ?
C25 C26 H26B 109.2 . . ?
N9 C26 H26B 109.2 2_666 . ?
H26A C26 H26B 107.9 . . ?
N9 C27 C28 110.6(7) . . ?
N9 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N9 C28 C27 112.9(4) 2_666 . ?
N9 C28 H28A 109.0 2_666 . ?
C27 C28 H28A 109.0 . . ?
N9 C28 H28B 109.0 2_666 . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O1 N10 O3 116.8 . . ?
O1 N10 O2 118.8 . . ?
O3 N10 O2 124.1 . . ?
O1A N10A O3A 115.3 . . ?
O1A N10A O2A 122.4 . . ?
O3A N10A O2A 121.2 . . ?
O4 N11 O6 121.2 . . ?
O4 N11 O5 120.9 . . ?
O6 N11 O5 117.0 . . ?
O6A N11A O5A 119.2 . . ?
O6A N11A O4A 119.6 . . ?
O5A N11A O4A 119.0 . . ?

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
N7 Cu1 N1 C1 -2.3(5) 2_666 . . . ?
N2 Cu1 N1 C1 176.8(5) . . . . ?
N8 Cu1 N1 C1 87.5(9) 2_666 . . . ?
N9 Cu1 N1 C1 -94.4(5) . . . . ?
N7 Cu1 N1 C5 177.9(4) 2_666 . . . ?
N2 Cu1 N1 C5 -3.0(4) . . . . ?
N8 Cu1 N1 C5 -92.4(8) 2_666 . . . ?
N9 Cu1 N1 C5 85.8(4) . . . . ?
N7 Cu1 N2 N3 -131(11) 2_666 . . . ?
N8 Cu1 N2 N3 -23.0(6) 2_666 . . . ?
N1 Cu1 N2 N3 169.8(6) . . . . ?
N9 Cu1 N2 N3 73.8(6) . . . . ?
N7 Cu1 N2 C6 65(11) 2_666 . . . ?
N8 Cu1 N2 C6 172.8(4) 2_666 . . . ?
N1 Cu1 N2 C6 5.6(4) . . . . ?
N9 Cu1 N2 C6 -90.4(4) . . . . ?
C6 N2 N3 N4 -1.0(6) . . . . ?
Cu1 N2 N3 N4 -165.8(4) . . . . ?
N2 N3 N4 C7 1.3(7) . . . . ?
N2 N3 N4 C8 172.4(5) . . . . ?
C16 N5 N6 N7 -2.1(7) . . . . ?
C15 N5 N6 N7 -173.4(5) . . . . ?
N5 N6 N7 C17 1.3(7) . . . . ?
N5 N6 N7 Cu1 166.0(5) . . . 2_666 ?
N7 Cu1 N9 C27 165.1(7) 2_666 . . . ?
N2 Cu1 N9 C27 -15.3(7) . . . . ?
N8 Cu1 N9 C27 84.1(7) 2_666 . . . ?
N1 Cu1 N9 C27 -95.4(6) . . . . ?
N7 Cu1 N9 C28 -15.0(3) 2_666 . . 2_666 ?
N2 Cu1 N9 C28 164.5(3) . . . 2_666 ?
N8 Cu1 N9 C28 -96.0(3) 2_666 . . 2_666 ?
N1 Cu1 N9 C28 84.4(3) . . . 2_666 ?
N7 Cu1 N9 C24 106.9(7) 2_666 . . 2_666 ?
N2 Cu1 N9 C24 -73.5(7) . . . 2_666 ?
N8 Cu1 N9 C24 26.0(7) 2_666 . . 2_666 ?
N1 Cu1 N9 C24 -153.6(7) . . . 2_666 ?
N7 Cu1 N9 C25 42.5(6) 2_666 . . . ?
N2 Cu1 N9 C25 -138.0(6) . . . . ?
N8 Cu1 N9 C25 -38.5(6) 2_666 . . . ?
N1 Cu1 N9 C25 141.9(6) . . . . ?
N7 Cu1 N9 C23 -73.5(6) 2_666 . . . ?
N2 Cu1 N9 C23 106.1(6) . . . . ?
N8 Cu1 N9 C23 -154.4(6) 2_666 . . . ?
N1 Cu1 N9 C23 26.0(6) . . . . ?
N7 Cu1 N9 C26 -136.9(6) 2_666 . . 2_666 ?
N2 Cu1 N9 C26 42.7(6) . . . 2_666 ?
N8 Cu1 N9 C26 142.1(6) 2_666 . . 2_666 ?
N1 Cu1 N9 C26 -37.5(6) . . . 2_666 ?
C5 N1 C1 C2 1.1(9) . . . . ?
Cu1 N1 C1 C2 -178.7(5) . . . . ?
N1 C1 C2 C3 -1.8(10) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C1 N1 C5 C4 0.6(8) . . . . ?
Cu1 N1 C5 C4 -179.6(4) . . . . ?
C1 N1 C5 C6 -179.9(5) . . . . ?
Cu1 N1 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 N1 -1.5(9) . . . . ?
C3 C4 C5 C6 179.1(6) . . . . ?
N3 N2 C6 C7 0.4(6) . . . . ?
Cu1 N2 C6 C7 168.5(4) . . . . ?
N3 N2 C6 C5 -175.6(5) . . . . ?
Cu1 N2 C6 C5 -7.5(7) . . . . ?
N1 C5 C6 N2 4.9(7) . . . . ?
C4 C5 C6 N2 -175.6(5) . . . . ?
N1 C5 C6 C7 -169.5(6) . . . . ?
C4 C5 C6 C7 10.0(11) . . . . ?
N3 N4 C7 C6 -1.0(7) . . . . ?
C8 N4 C7 C6 -171.2(5) . . . . ?
N2 C6 C7 N4 0.3(6) . . . . ?
C5 C6 C7 N4 175.2(7) . . . . ?
N3 N4 C8 C9 -85.5(7) . . . . ?
C7 N4 C8 C9 84.1(8) . . . . ?
N4 C8 C9 C14 -89.0(7) . . . . ?
N4 C8 C9 C10 87.8(8) . . . . ?
C14 C9 C10 C11 -0.2(10) . . . . ?
C8 C9 C10 C11 -176.9(6) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C11 C12 C13 0.8(11) . . . . ?
C10 C11 C12 C15 178.1(6) . . . . ?
C11 C12 C13 C14 -2.2(11) . . . . ?
C15 C12 C13 C14 -179.5(6) . . . . ?
C10 C9 C14 C13 -1.3(11) . . . . ?
C8 C9 C14 C13 175.6(6) . . . . ?
C12 C13 C14 C9 2.5(11) . . . . ?
N6 N5 C15 C12 83.4(8) . . . . ?
C16 N5 C15 C12 -86.4(9) . . . . ?
C11 C12 C15 N5 -87.9(9) . . . . ?
C13 C12 C15 N5 89.4(8) . . . . ?
N6 N5 C16 C17 2.0(8) . . . . ?
C15 N5 C16 C17 172.5(6) . . . . ?
N6 N7 C17 C16 -0.1(7) . . . . ?
Cu1 N7 C17 C16 -168.4(4) 2_666 . . . ?
N6 N7 C17 C18 176.0(6) . . . . ?
Cu1 N7 C17 C18 7.8(8) 2_666 . . . ?
N5 C16 C17 N7 -1.1(8) . . . . ?
N5 C16 C17 C18 -176.1(8) . . . . ?
C22 N8 C18 C19 -3.1(11) . . . . ?
Cu1 N8 C18 C19 179.9(6) 2_666 . . . ?
C22 N8 C18 C17 -180.0(7) . . . . ?
Cu1 N8 C18 C17 3.0(8) 2_666 . . . ?
N7 C17 C18 N8 -7.2(9) . . . . ?
C16 C17 C18 N8 167.5(8) . . . . ?
N7 C17 C18 C19 176.0(7) . . . . ?
C16 C17 C18 C19 -9.3(14) . . . . ?
N8 C18 C19 C20 1.1(13) . . . . ?
C17 C18 C19 C20 177.7(9) . . . . ?
C18 C19 C20 C21 2.1(16) . . . . ?
C19 C20 C21 C22 -3.5(18) . . . . ?
C18 N8 C22 C21 1.7(13) . . . . ?
Cu1 N8 C22 C21 178.3(8) 2_666 . . . ?
C20 C21 C22 N8 1.5(16) . . . . ?
C27 N9 C23 C24 -59.8(11) . . . . ?
C28 N9 C23 C24 73.2(9) 2_666 . . . ?
C24 N9 C23 C24 -2(2) 2_666 . . . ?
C25 N9 C23 C24 61.5(11) . . . . ?
C26 N9 C23 C24 -74.5(10) 2_666 . . . ?
Cu1 N9 C23 C24 179.0(8) . . . . ?
N9 C23 C24 N9 1.1(14) . . . 2_666 ?
C27 N9 C25 C26 58.1(13) . . . . ?
C28 N9 C25 C26 -74.8(10) 2_666 . . . ?
C24 N9 C25 C26 74.5(11) 2_666 . . . ?
C23 N9 C25 C26 -62.9(12) . . . . ?
C26 N9 C25 C26 -0.6(19) 2_666 . . . ?
Cu1 N9 C25 C26 -179.8(8) . . . . ?
N9 C25 C26 N9 0.4(14) . . . 2_666 ?
C28 N9 C27 C28 0.2(15) 2_666 . . . ?
C24 N9 C27 C28 -76.2(10) 2_666 . . . ?
C25 N9 C27 C28 -58.5(11) . . . . ?
C23 N9 C27 C28 60.1(10) . . . . ?
C26 N9 C27 C28 75.7(10) 2_666 . . . ?
Cu1 N9 C27 C28 -180.0(6) . . . . ?
N9 C27 C28 N9 -0.2(11) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         2.317
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.137

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.122 0.378 0.378 448 136 ' '
_platon_squeeze_details          
;
The 136 electrons removed by SQUEEZE correspond to 3.4 dimethylformamide
molecules per cell. This disordered solvent is included in the formula,
FW, density, etc., but is not in the model.
;
# END OF CIF 
####################################################################### 
# 
# 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_Uttam5
_database_code_depnum_ccdc_archive 'CCDC 1006176'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2025-12-04 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H54 Cu2 N24, 4(P F6), 7.5(C2 H3 N)'
_chemical_formula_sum            'C81 H76.50 Cu2 F24 N31.50 P4'
_chemical_formula_weight         2198.20

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc '
_symmetry_space_group_name_H-M   'C 2/c  '

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   34.7353(13)
_cell_length_b                   15.0083(5)
_cell_length_c                   24.2823(10)
_cell_angle_alpha                90
_cell_angle_beta                 131.826(2)
_cell_angle_gamma                90
_cell_volume                     9433.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9248
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      67.09

_exptl_crystal_description       fragment
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4468
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19938
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         67.87
_reflns_number_total             7682
_reflns_number_gt                6816
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.,SQUEEZE
;

_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)+(0.0822P)²+17.4883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7682
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.571524(15) 0.74314(2) 0.59138(2) 0.03248(15) Uani 1 1 d . . .
N1 N 0.66208(10) 0.74141(15) 0.65486(14) 0.0364(5) Uani 1 1 d . . .
N2 N 0.60389(8) 0.83413(14) 0.67291(12) 0.0311(5) Uani 1 1 d . . .
N3 N 0.58255(9) 0.88642(15) 0.68955(13) 0.0333(5) Uani 1 1 d . . .
N4 N 0.62160(9) 0.92867(15) 0.75130(13) 0.0326(5) Uani 1 1 d . . .
N5 N 0.55044(9) 0.83619(15) 0.51549(13) 0.0316(5) Uani 1 1 d . . .
N6 N 0.48759(9) 0.77027(15) 0.53589(13) 0.0331(5) Uani 1 1 d . . .
N7 N 0.45234(9) 0.74896(15) 0.53806(14) 0.0343(5) Uani 1 1 d . . .
N8 N 0.41186(9) 0.80428(15) 0.49076(13) 0.0337(5) Uani 1 1 d . . .
N9 N 0.55878(8) 0.63264(15) 0.53041(13) 0.0316(5) Uani 1 1 d . . .
N10 N 0.58466(9) 0.64680(15) 0.65871(12) 0.0324(5) Uani 1 1 d . . .
N11 N 0.59500(9) 0.64544(16) 0.72117(14) 0.0380(6) Uani 1 1 d . . .
N12 N 0.59840(9) 0.55919(16) 0.73800(13) 0.0341(5) Uani 1 1 d . . .
C1 C 0.68941(12) 0.6919(2) 0.64521(18) 0.0421(7) Uani 1 1 d . . .
H1 H 0.6712 0.6582 0.6010 0.050 Uiso 1 1 calc R . .
C2 C 0.74271(12) 0.6877(2) 0.69661(19) 0.0454(7) Uani 1 1 d . . .
H2 H 0.7608 0.6523 0.6877 0.054 Uiso 1 1 calc R . .
C3 C 0.76913(12) 0.7358(2) 0.76099(19) 0.0458(8) Uani 1 1 d . . .
H3 H 0.8058 0.7333 0.7976 0.055 Uiso 1 1 calc R . .
C4 C 0.74189(11) 0.7877(2) 0.77199(17) 0.0399(7) Uani 1 1 d . . .
H4 H 0.7594 0.8216 0.8159 0.048 Uiso 1 1 calc R . .
C5 C 0.68865(11) 0.78917(18) 0.71776(16) 0.0347(6) Uani 1 1 d . . .
C6 C 0.65630(10) 0.84174(18) 0.72455(15) 0.0322(6) Uani 1 1 d . . .
C7 C 0.66757(11) 0.90361(19) 0.77538(16) 0.0351(6) Uani 1 1 d . . .
H7 H 0.7007 0.9240 0.8181 0.042 Uiso 1 1 calc R . .
C8 C 0.61083(12) 0.98958(19) 0.78755(17) 0.0375(6) Uani 1 1 d . . .
H8A H 0.5754 1.0137 0.7501 0.045 Uiso 1 1 calc R . .
H8B H 0.6353 1.0403 0.8097 0.045 Uiso 1 1 calc R . .
C9 C 0.58227(11) 0.86534(19) 0.50622(16) 0.0362(6) Uani 1 1 d . . .
H9 H 0.6153 0.8382 0.5341 0.043 Uiso 1 1 calc R . .
C10 C 0.56915(11) 0.93309(19) 0.45782(16) 0.0368(6) Uani 1 1 d . . .
H10 H 0.5925 0.9521 0.4524 0.044 Uiso 1 1 calc R . .
C11 C 0.52120(12) 0.97264(19) 0.41751(17) 0.0372(6) Uani 1 1 d . . .
H11 H 0.5113 1.0197 0.3842 0.045 Uiso 1 1 calc R . .
C12 C 0.48787(11) 0.94327(18) 0.42603(16) 0.0355(6) Uani 1 1 d . . .
H12 H 0.4548 0.9698 0.3987 0.043 Uiso 1 1 calc R . .
C13 C 0.50326(10) 0.87422(17) 0.47524(15) 0.0314(6) Uani 1 1 d . . .
C14 C 0.47030(10) 0.83920(17) 0.48752(14) 0.0309(6) Uani 1 1 d . . .
C15 C 0.42156(11) 0.86121(18) 0.45841(15) 0.0337(6) Uani 1 1 d . . .
H15 H 0.3996 0.9064 0.4233 0.040 Uiso 1 1 calc R . .
C16 C 0.36646(11) 0.7991(2) 0.48352(17) 0.0386(7) Uani 1 1 d . . .
H16A H 0.3594 0.7359 0.4857 0.046 Uiso 1 1 calc R . .
H16B H 0.3360 0.8231 0.4347 0.046 Uiso 1 1 calc R . .
C17 C 0.37399(11) 0.85057(19) 0.54356(16) 0.0363(6) Uani 1 1 d . . .
C18 C 0.41625(13) 0.8357(2) 0.61816(18) 0.0462(8) Uani 1 1 d . . .
H18 H 0.4418 0.7937 0.6319 0.055 Uiso 1 1 calc R . .
C19 C 0.42176(13) 0.8808(2) 0.67259(18) 0.0473(8) Uani 1 1 d . . .
H19 H 0.4511 0.8704 0.7232 0.057 Uiso 1 1 calc R . .
C20 C 0.38400(11) 0.94186(19) 0.65307(17) 0.0362(6) Uani 1 1 d . . .
C21 C 0.34302(11) 0.95913(18) 0.57924(16) 0.0344(6) Uani 1 1 d . . .
H21 H 0.3178 1.0020 0.5655 0.041 Uiso 1 1 calc R . .
C22 C 0.33827(11) 0.91485(19) 0.52504(16) 0.0355(6) Uani 1 1 d . . .
H22 H 0.3102 0.9286 0.4745 0.043 Uiso 1 1 calc R . .
C23 C 0.54622(11) 0.63141(19) 0.46544(17) 0.0366(6) Uani 1 1 d . . .
H23 H 0.5395 0.6864 0.4410 0.044 Uiso 1 1 calc R . .
C24 C 0.54256(12) 0.5536(2) 0.43196(18) 0.0410(7) Uani 1 1 d . . .
H24 H 0.5340 0.5553 0.3858 0.049 Uiso 1 1 calc R . .
C25 C 0.55138(11) 0.47341(19) 0.46611(18) 0.0388(7) Uani 1 1 d . . .
H25 H 0.5488 0.4192 0.4437 0.047 Uiso 1 1 calc R . .
C26 C 0.56396(11) 0.47268(18) 0.53298(17) 0.0349(6) Uani 1 1 d . . .
H26 H 0.5699 0.4180 0.5573 0.042 Uiso 1 1 calc R . .
C27 C 0.56789(10) 0.55351(18) 0.56444(15) 0.0307(6) Uani 1 1 d . . .
C28 C 0.58102(10) 0.56272(18) 0.63476(15) 0.0315(6) Uani 1 1 d . . .
C29 C 0.58981(10) 0.50550(19) 0.68640(16) 0.0342(6) Uani 1 1 d . . .
H29 H 0.5898 0.4422 0.6858 0.041 Uiso 1 1 calc R . .
C30 C 0.60304(11) 0.5345(2) 0.80102(16) 0.0397(7) Uani 1 1 d . . .
H30A H 0.6255 0.5778 0.8417 0.048 Uiso 1 1 calc R . .
H30B H 0.6189 0.4747 0.8195 0.048 Uiso 1 1 calc R . .
C31 C 0.55004(11) 0.53398(19) 0.77622(15) 0.0348(6) Uani 1 1 d . . .
C32 C 0.52476(14) 0.4560(2) 0.7633(2) 0.0457(8) Uani 1 1 d . . .
H32 H 0.5417 0.4009 0.7728 0.055 Uiso 1 1 calc R . .
C33 C 0.52454(18) 0.6125(3) 0.7630(4) 0.0931(19) Uani 1 1 d . . .
H33 H 0.5413 0.6676 0.7720 0.112 Uiso 1 1 calc R . .
P1 P 0.69011(3) 0.53136(5) 1.02324(4) 0.0398(2) Uani 1 1 d . . .
F1 F 0.65960(9) 0.44325(16) 0.98319(15) 0.0892(9) Uani 1 1 d . . .
F2 F 0.63941(7) 0.58862(14) 0.96163(10) 0.0511(5) Uani 1 1 d . . .
F3 F 0.67520(9) 0.5278(2) 1.07202(13) 0.0848(9) Uani 1 1 d . . .
F4 F 0.72107(8) 0.62229(14) 1.06437(12) 0.0648(6) Uani 1 1 d . . .
F5 F 0.70642(9) 0.5384(2) 0.97621(12) 0.0717(7) Uani 1 1 d . . .
F6 F 0.74178(7) 0.47578(13) 1.08551(11) 0.0542(5) Uani 1 1 d . . .
P2 P 0.89097(3) 0.74446(5) 0.76998(5) 0.0385(2) Uani 1 1 d . . .
F7 F 0.87609(9) 0.66648(13) 0.79688(14) 0.0629(6) Uani 1 1 d . A .
F8 F 0.90571(10) 0.82377(13) 0.74345(15) 0.0669(6) Uani 1 1 d . A .
F9 F 0.92853(15) 0.78548(18) 0.85096(15) 0.0956(13) Uani 0.908(5) 1 d P A 1
F10 F 0.84688(13) 0.80680(17) 0.7505(3) 0.1001(16) Uani 0.908(5) 1 d P A 1
F11 F 0.93501(13) 0.68311(18) 0.7899(2) 0.0923(13) Uani 0.908(5) 1 d P A 1
F12 F 0.8519(2) 0.7037(2) 0.68985(18) 0.124(2) Uani 0.908(5) 1 d P A 1
F9A F 0.8778(8) 0.8021(12) 0.8070(11) 0.035(5) Uiso 0.092(5) 1 d P A 2
F10A F 0.8392(8) 0.7340(16) 0.7041(12) 0.039(6) Uiso 0.092(5) 1 d P A 2
F11A F 0.9463(10) 0.737(2) 0.8258(15) 0.066(8) Uiso 0.092(5) 1 d P A 2
F12A F 0.8867(8) 0.6970(13) 0.7089(11) 0.033(5) Uiso 0.092(5) 1 d P A 2
N13 N 0.68064(12) 1.0083(2) 0.65191(18) 0.0581(8) Uani 1 1 d . . .
C34 C 0.72408(14) 0.9989(2) 0.6925(2) 0.0499(8) Uani 1 1 d . . .
C35 C 0.78050(14) 0.9881(3) 0.7475(3) 0.0643(11) Uani 1 1 d . . .
H35A H 0.7967 1.0379 0.7434 0.096 Uiso 1 1 calc R . .
H35B H 0.7899 0.9319 0.7385 0.096 Uiso 1 1 calc R . .
H35C H 0.7925 0.9873 0.7972 0.096 Uiso 1 1 calc R . .
N14 N 0.72393(13) 0.6419(2) 0.85673(19) 0.0626(8) Uani 1 1 d . . .
C36 C 0.70962(13) 0.6860(2) 0.8778(2) 0.0478(8) Uani 1 1 d . . .
C37 C 0.68949(18) 0.7410(2) 0.9019(3) 0.0585(10) Uani 1 1 d . . .
H37A H 0.6532 0.7552 0.8597 0.088 Uiso 1 1 calc R . .
H37B H 0.7095 0.7963 0.9232 0.088 Uiso 1 1 calc R . .
H37C H 0.6919 0.7091 0.9394 0.088 Uiso 1 1 calc R . .


_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 N10 1.994(2) . ?
Cu1 N2 2.020(2) . ?
Cu1 N5 2.020(2) . ?
Cu1 N9 2.065(2) . ?
Cu1 N6 2.289(2) . ?
Cu1 N1 2.409(3) . ?
N1 C1 1.344(4) . ?
N1 C5 1.349(4) . ?
N2 N3 1.314(3) . ?
N2 C6 1.362(4) . ?
N3 N4 1.333(3) . ?
N4 C7 1.337(4) . ?
N4 C8 1.480(4) . ?
N5 C9 1.340(4) . ?
N5 C13 1.353(4) . ?
N6 N7 1.300(4) . ?
N6 C14 1.367(4) . ?
N7 N8 1.354(3) . ?
N8 C15 1.347(4) . ?
N8 C16 1.467(4) . ?
N9 C23 1.327(4) . ?
N9 C27 1.358(4) . ?
N10 N11 1.305(4) . ?
N10 C28 1.359(4) . ?
N11 N12 1.339(3) . ?
N12 C29 1.345(4) . ?
N12 C30 1.475(4) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(4) . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C8 C20 1.510(4) 2_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.460(4) . ?
C14 C15 1.370(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.511(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.389(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 C8 1.510(4) 2_656 ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.451(4) . ?
C28 C29 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.508(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.368(4) . ?
C31 C33 1.376(5) . ?
C32 C32 1.377(7) 2_656 ?
C32 H32 0.9500 . ?
C33 C33 1.368(8) 2_656 ?
C33 H33 0.9500 . ?
P1 F1 1.563(2) . ?
P1 F3 1.578(3) . ?
P1 F5 1.581(2) . ?
P1 F2 1.6012(19) . ?
P1 F6 1.6074(19) . ?
P1 F4 1.607(2) . ?
P2 F10A 1.41(2) . ?
P2 F11A 1.44(3) . ?
P2 F9A 1.521(18) . ?
P2 F11 1.561(2) . ?
P2 F12A 1.56(2) . ?
P2 F10 1.574(2) . ?
P2 F12 1.575(3) . ?
P2 F7 1.586(2) . ?
P2 F9 1.589(3) . ?
P2 F8 1.592(2) . ?
N13 C34 1.134(5) . ?
C34 C35 1.470(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N14 C36 1.134(5) . ?
C36 C37 1.435(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N10 Cu1 N2 90.75(9) . . ?
N10 Cu1 N5 173.97(9) . . ?
N2 Cu1 N5 93.04(9) . . ?
N10 Cu1 N9 80.08(9) . . ?
N2 Cu1 N9 163.49(9) . . ?
N5 Cu1 N9 97.31(9) . . ?
N10 Cu1 N6 96.71(9) . . ?
N2 Cu1 N6 96.58(9) . . ?
N5 Cu1 N6 78.20(9) . . ?
N9 Cu1 N6 98.10(9) . . ?
N10 Cu1 N1 88.87(9) . . ?
N2 Cu1 N1 75.19(9) . . ?
N5 Cu1 N1 96.64(9) . . ?
N9 Cu1 N1 90.82(9) . . ?
N6 Cu1 N1 170.17(8) . . ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Cu1 131.9(2) . . ?
C5 N1 Cu1 109.53(19) . . ?
N3 N2 C6 110.4(2) . . ?
N3 N2 Cu1 130.20(18) . . ?
C6 N2 Cu1 119.19(19) . . ?
N2 N3 N4 105.7(2) . . ?
N3 N4 C7 112.4(2) . . ?
N3 N4 C8 119.4(2) . . ?
C7 N4 C8 128.0(2) . . ?
C9 N5 C13 118.6(2) . . ?
C9 N5 Cu1 122.74(19) . . ?
C13 N5 Cu1 118.57(19) . . ?
N7 N6 C14 109.6(2) . . ?
N7 N6 Cu1 142.79(19) . . ?
C14 N6 Cu1 107.32(18) . . ?
N6 N7 N8 106.8(2) . . ?
C15 N8 N7 111.2(2) . . ?
C15 N8 C16 129.1(2) . . ?
N7 N8 C16 119.6(2) . . ?
C23 N9 C27 118.0(2) . . ?
C23 N9 Cu1 127.35(19) . . ?
C27 N9 Cu1 114.49(19) . . ?
N11 N10 C28 110.9(2) . . ?
N11 N10 Cu1 134.37(19) . . ?
C28 N10 Cu1 114.66(19) . . ?
N10 N11 N12 105.6(2) . . ?
N11 N12 C29 112.0(2) . . ?
N11 N12 C30 119.1(2) . . ?
C29 N12 C30 128.2(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 114.5(2) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C7 106.8(2) . . ?
N2 C6 C5 120.3(2) . . ?
C7 C6 C5 132.9(3) . . ?
N4 C7 C6 104.8(2) . . ?
N4 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
N4 C8 C20 111.0(2) . 2_656 ?
N4 C8 H8A 109.4 . . ?
C20 C8 H8A 109.4 2_656 . ?
N4 C8 H8B 109.4 . . ?
C20 C8 H8B 109.4 2_656 . ?
H8A C8 H8B 108.0 . . ?
N5 C9 C10 122.8(3) . . ?
N5 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N5 C13 C12 121.4(3) . . ?
N5 C13 C14 116.0(2) . . ?
C12 C13 C14 122.6(2) . . ?
N6 C14 C15 108.0(3) . . ?
N6 C14 C13 119.5(2) . . ?
C15 C14 C13 132.5(3) . . ?
N8 C15 C14 104.5(2) . . ?
N8 C15 H15 127.8 . . ?
C14 C15 H15 127.8 . . ?
N8 C16 C17 112.1(2) . . ?
N8 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N8 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C22 C17 C18 118.1(3) . . ?
C22 C17 C16 120.0(3) . . ?
C18 C17 C16 121.8(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 C8 121.0(3) . 2_656 ?
C19 C20 C8 120.0(3) . 2_656 ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N9 C23 C24 122.7(3) . . ?
N9 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N9 C27 C26 122.1(3) . . ?
N9 C27 C28 113.3(2) . . ?
C26 C27 C28 124.6(3) . . ?
N10 C28 C29 106.8(3) . . ?
N10 C28 C27 117.3(2) . . ?
C29 C28 C27 135.9(3) . . ?
N12 C29 C28 104.6(2) . . ?
N12 C29 H29 127.7 . . ?
C28 C29 H29 127.7 . . ?
N12 C30 C31 109.1(2) . . ?
N12 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N12 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C33 117.6(3) . . ?
C32 C31 C30 121.4(3) . . ?
C33 C31 C30 120.9(3) . . ?
C31 C32 C32 121.17(18) . 2_656 ?
C31 C32 H32 119.4 . . ?
C32 C32 H32 119.4 2_656 . ?
C33 C33 C31 121.2(2) 2_656 . ?
C33 C33 H33 119.4 2_656 . ?
C31 C33 H33 119.4 . . ?
F1 P1 F3 90.72(19) . . ?
F1 P1 F5 91.59(18) . . ?
F3 P1 F5 177.69(18) . . ?
F1 P1 F2 90.34(12) . . ?
F3 P1 F2 90.73(12) . . ?
F5 P1 F2 89.42(11) . . ?
F1 P1 F6 90.84(12) . . ?
F3 P1 F6 89.75(13) . . ?
F5 P1 F6 90.05(12) . . ?
F2 P1 F6 178.72(12) . . ?
F1 P1 F4 179.49(17) . . ?
F3 P1 F4 88.92(16) . . ?
F5 P1 F4 88.77(15) . . ?
F2 P1 F4 89.32(11) . . ?
F6 P1 F4 89.50(11) . . ?
F10A P2 F11A 162.6(16) . . ?
F10A P2 F9A 94.3(12) . . ?
F11A P2 F9A 103.1(15) . . ?
F10A P2 F11 122.2(10) . . ?
F11A P2 F12A 94.7(14) . . ?
F9A P2 F12A 161.0(11) . . ?
F11 P2 F10 179.5(3) . . ?
F12A P2 F10 121.9(8) . . ?
F11A P2 F12 130.1(13) . . ?
F9A P2 F12 126.8(8) . . ?
F11 P2 F12 90.7(3) . . ?
F10 P2 F12 89.7(3) . . ?
F10A P2 F7 82.2(9) . . ?
F11A P2 F7 99.0(11) . . ?
F9A P2 F7 82.4(7) . . ?
F11 P2 F7 87.62(13) . . ?
F12A P2 F7 101.8(7) . . ?
F10 P2 F7 92.49(14) . . ?
F12 P2 F7 88.45(19) . . ?
F11 P2 F9 91.1(2) . . ?
F12A P2 F9 146.3(7) . . ?
F10 P2 F9 88.5(2) . . ?
F12 P2 F9 177.6(3) . . ?
F7 P2 F9 90.02(15) . . ?
F10A P2 F8 97.8(9) . . ?
F11A P2 F8 81.2(11) . . ?
F9A P2 F8 96.8(7) . . ?
F11 P2 F8 93.05(13) . . ?
F12A P2 F8 79.0(7) . . ?
F10 P2 F8 86.85(14) . . ?
F12 P2 F8 92.0(2) . . ?
F7 P2 F8 179.18(13) . . ?
F9 P2 F8 89.48(15) . . ?
N13 C34 C35 177.7(5) . . ?
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 . . ?
N14 C36 C37 177.8(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N10 Cu1 N1 C1 86.4(3) . . . . ?
N2 Cu1 N1 C1 177.4(3) . . . . ?
N5 Cu1 N1 C1 -91.2(3) . . . . ?
N9 Cu1 N1 C1 6.3(3) . . . . ?
N6 Cu1 N1 C1 -148.8(5) . . . . ?
N10 Cu1 N1 C5 -81.07(19) . . . . ?
N2 Cu1 N1 C5 10.00(18) . . . . ?
N5 Cu1 N1 C5 101.40(19) . . . . ?
N9 Cu1 N1 C5 -161.14(19) . . . . ?
N6 Cu1 N1 C5 43.7(6) . . . . ?
N10 Cu1 N2 N3 -93.0(2) . . . . ?
N5 Cu1 N2 N3 82.3(2) . . . . ?
N9 Cu1 N2 N3 -148.8(3) . . . . ?
N6 Cu1 N2 N3 3.8(2) . . . . ?
N1 Cu1 N2 N3 178.4(2) . . . . ?
N10 Cu1 N2 C6 81.1(2) . . . . ?
N5 Cu1 N2 C6 -103.6(2) . . . . ?
N9 Cu1 N2 C6 25.3(5) . . . . ?
N6 Cu1 N2 C6 177.9(2) . . . . ?
N1 Cu1 N2 C6 -7.52(19) . . . . ?
C6 N2 N3 N4 1.2(3) . . . . ?
Cu1 N2 N3 N4 175.69(18) . . . . ?
N2 N3 N4 C7 -1.1(3) . . . . ?
N2 N3 N4 C8 -176.5(2) . . . . ?
N10 Cu1 N5 C9 -145.8(9) . . . . ?
N2 Cu1 N5 C9 85.4(2) . . . . ?
N9 Cu1 N5 C9 -81.7(2) . . . . ?
N6 Cu1 N5 C9 -178.5(2) . . . . ?
N1 Cu1 N5 C9 10.0(2) . . . . ?
N10 Cu1 N5 C13 38.0(10) . . . . ?
N2 Cu1 N5 C13 -90.8(2) . . . . ?
N9 Cu1 N5 C13 102.1(2) . . . . ?
N6 Cu1 N5 C13 5.32(19) . . . . ?
N1 Cu1 N5 C13 -166.20(19) . . . . ?
N10 Cu1 N6 N7 5.5(3) . . . . ?
N2 Cu1 N6 N7 -86.1(3) . . . . ?
N5 Cu1 N6 N7 -177.8(3) . . . . ?
N9 Cu1 N6 N7 86.3(3) . . . . ?
N1 Cu1 N6 N7 -118.8(5) . . . . ?
N10 Cu1 N6 C14 177.60(17) . . . . ?
N2 Cu1 N6 C14 86.06(18) . . . . ?
N5 Cu1 N6 C14 -5.68(17) . . . . ?
N9 Cu1 N6 C14 -101.52(18) . . . . ?
N1 Cu1 N6 C14 53.4(6) . . . . ?
C14 N6 N7 N8 0.1(3) . . . . ?
Cu1 N6 N7 N8 172.1(2) . . . . ?
N6 N7 N8 C15 -0.1(3) . . . . ?
N6 N7 N8 C16 -177.3(2) . . . . ?
N10 Cu1 N9 C23 -179.1(3) . . . . ?
N2 Cu1 N9 C23 -122.0(4) . . . . ?
N5 Cu1 N9 C23 6.4(3) . . . . ?
N6 Cu1 N9 C23 85.4(2) . . . . ?
N1 Cu1 N9 C23 -90.4(2) . . . . ?
N10 Cu1 N9 C27 -3.73(18) . . . . ?
N2 Cu1 N9 C27 53.4(4) . . . . ?
N5 Cu1 N9 C27 -178.22(18) . . . . ?
N6 Cu1 N9 C27 -99.18(19) . . . . ?
N1 Cu1 N9 C27 84.98(19) . . . . ?
N2 Cu1 N10 N11 18.1(3) . . . . ?
N5 Cu1 N10 N11 -110.9(9) . . . . ?
N9 Cu1 N10 N11 -175.8(3) . . . . ?
N6 Cu1 N10 N11 -78.7(3) . . . . ?
N1 Cu1 N10 N11 93.2(3) . . . . ?
N2 Cu1 N10 C28 -163.99(19) . . . . ?
N5 Cu1 N10 C28 67.1(10) . . . . ?
N9 Cu1 N10 C28 2.20(18) . . . . ?
N6 Cu1 N10 C28 99.29(19) . . . . ?
N1 Cu1 N10 C28 -88.82(19) . . . . ?
C28 N10 N11 N12 0.4(3) . . . . ?
Cu1 N10 N11 N12 178.41(19) . . . . ?
N10 N11 N12 C29 -0.6(3) . . . . ?
N10 N11 N12 C30 -172.0(2) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
Cu1 N1 C1 C2 -166.2(2) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C1 N1 C5 C4 -1.1(4) . . . . ?
Cu1 N1 C5 C4 168.4(2) . . . . ?
C1 N1 C5 C6 180.0(2) . . . . ?
Cu1 N1 C5 C6 -10.6(3) . . . . ?
C3 C4 C5 N1 0.7(5) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
N3 N2 C6 C7 -0.9(3) . . . . ?
Cu1 N2 C6 C7 -176.08(18) . . . . ?
N3 N2 C6 C5 179.8(2) . . . . ?
Cu1 N2 C6 C5 4.6(3) . . . . ?
N1 C5 C6 N2 5.4(4) . . . . ?
C4 C5 C6 N2 -173.5(3) . . . . ?
N1 C5 C6 C7 -173.7(3) . . . . ?
C4 C5 C6 C7 7.3(5) . . . . ?
N3 N4 C7 C6 0.5(3) . . . . ?
C8 N4 C7 C6 175.5(3) . . . . ?
N2 C6 C7 N4 0.2(3) . . . . ?
C5 C6 C7 N4 179.4(3) . . . . ?
N3 N4 C8 C20 93.9(3) . . . 2_656 ?
C7 N4 C8 C20 -80.7(3) . . . 2_656 ?
C13 N5 C9 C10 0.6(4) . . . . ?
Cu1 N5 C9 C10 -175.6(2) . . . . ?
N5 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C9 N5 C13 C12 -1.2(4) . . . . ?
Cu1 N5 C13 C12 175.2(2) . . . . ?
C9 N5 C13 C14 179.6(2) . . . . ?
Cu1 N5 C13 C14 -4.0(3) . . . . ?
C11 C12 C13 N5 0.8(4) . . . . ?
C11 C12 C13 C14 180.0(3) . . . . ?
N7 N6 C14 C15 0.0(3) . . . . ?
Cu1 N6 C14 C15 -175.01(18) . . . . ?
N7 N6 C14 C13 -179.4(2) . . . . ?
Cu1 N6 C14 C13 5.6(3) . . . . ?
N5 C13 C14 N6 -1.8(4) . . . . ?
C12 C13 C14 N6 179.0(2) . . . . ?
N5 C13 C14 C15 179.0(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
N7 N8 C15 C14 0.0(3) . . . . ?
C16 N8 C15 C14 176.9(3) . . . . ?
N6 C14 C15 N8 0.0(3) . . . . ?
C13 C14 C15 N8 179.2(3) . . . . ?
C15 N8 C16 C17 -94.1(3) . . . . ?
N7 N8 C16 C17 82.5(3) . . . . ?
N8 C16 C17 C22 125.9(3) . . . . ?
N8 C16 C17 C18 -54.0(4) . . . . ?
C22 C17 C18 C19 2.5(5) . . . . ?
C16 C17 C18 C19 -177.6(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -3.2(5) . . . . ?
C18 C19 C20 C8 178.4(3) . . . 2_656 ?
C19 C20 C21 C22 2.0(4) . . . . ?
C8 C20 C21 C22 -179.6(3) 2_656 . . . ?
C20 C21 C22 C17 1.4(4) . . . . ?
C18 C17 C22 C21 -3.6(4) . . . . ?
C16 C17 C22 C21 176.4(3) . . . . ?
C27 N9 C23 C24 -0.5(4) . . . . ?
Cu1 N9 C23 C24 174.7(2) . . . . ?
N9 C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C23 N9 C27 C26 -0.6(4) . . . . ?
Cu1 N9 C27 C26 -176.4(2) . . . . ?
C23 N9 C27 C28 -179.7(2) . . . . ?
Cu1 N9 C27 C28 4.4(3) . . . . ?
C25 C26 C27 N9 1.2(4) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
N11 N10 C28 C29 -0.1(3) . . . . ?
Cu1 N10 C28 C29 -178.49(18) . . . . ?
N11 N10 C28 C27 177.9(2) . . . . ?
Cu1 N10 C28 C27 -0.5(3) . . . . ?
N9 C27 C28 N10 -2.7(4) . . . . ?
C26 C27 C28 N10 178.2(2) . . . . ?
N9 C27 C28 C29 174.6(3) . . . . ?
C26 C27 C28 C29 -4.5(5) . . . . ?
N11 N12 C29 C28 0.6(3) . . . . ?
C30 N12 C29 C28 171.0(3) . . . . ?
N10 C28 C29 N12 -0.3(3) . . . . ?
C27 C28 C29 N12 -177.8(3) . . . . ?
N11 N12 C30 C31 82.2(3) . . . . ?
C29 N12 C30 C31 -87.6(3) . . . . ?
N12 C30 C31 C32 104.1(3) . . . . ?
N12 C30 C31 C33 -73.2(5) . . . . ?
C33 C31 C32 C32 1.1(7) . . . 2_656 ?
C30 C31 C32 C32 -176.4(4) . . . 2_656 ?
C32 C31 C33 C33 -0.7(11) . . . 2_656 ?
C30 C31 C33 C33 176.8(7) . . . 2_656 ?
F11A P2 F10A F12A -11(5) . . . . ?
F9A P2 F10A F12A 172.3(11) . . . . ?
F11 P2 F10A F12A -23.8(12) . . . . ?
F10 P2 F10A F12A 156.2(12) . . . . ?
F12 P2 F10A F12A -6.6(14) . . . . ?
F7 P2 F10A F12A -106.0(9) . . . . ?
F9 P2 F10A F12A 175.3(12) . . . . ?
F8 P2 F10A F12A 74.8(9) . . . . ?
F11A P2 F12A F10A 176.8(16) . . . . ?
F9A P2 F12A F10A -24(3) . . . . ?
F11 P2 F12A F10A 156.4(12) . . . . ?
F10 P2 F12A F10A -23.9(12) . . . . ?
F12 P2 F12A F10A 6.1(13) . . . . ?
F7 P2 F12A F10A 76.6(11) . . . . ?
F9 P2 F12A F10A -175.2(13) . . . . ?
F8 P2 F12A F10A -103.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.896
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.084

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.494 0.250 0.744 658 150 ' '
2 -0.003 0.750 0.747 658 150 ' '
_platon_squeeze_details          
;
The 301 total electrons removed by SQUEEZE correspond approximately
to 14 acetonitrile molecules per unit cell, or 3.5 per Cu dimer. This
disordered solvent is included in the formula, FW, density, etc., but 
is not in the model.
;

# END OF CIF
