# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ACC-359
_database_code_depnum_ccdc_archive 'CCDC 2405276'
loop_
_audit_author_name
_audit_author_address
'Dr. Dieter Schaarschmidt'
;Department of Chemistry, University of Hamburg
Germany
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H39 Cu F6 N3 P2, B F4, H2 O'
_chemical_formula_sum            'C56 H41 B Cu F10 N3 O P2'
_chemical_formula_weight         1098.21

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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   21.2079(2)
_cell_length_b                   21.2079(2)
_cell_length_c                   11.48610(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5166.16(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    29842
_cell_measurement_theta_min      2.9270
_cell_measurement_theta_max      76.3840

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.869
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61139
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.947
_diffrn_reflns_theta_max         77.262
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5425
_reflns_number_gt                5123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+2.1878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5425
_refine_ls_number_parameters     397
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18406(13) 0.10482(13) 0.4632(2) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.18623(14) 0.04470(13) 0.4108(3) 0.0269(6) Uani 1 1 d . . . . .
H2 H 0.148459 0.021420 0.399474 0.032 Uiso 1 1 calc R U . . .
C3 C 0.24263(14) 0.02004(13) 0.3765(2) 0.0282(6) Uani 1 1 d . . . . .
H3 H 0.244477 -0.020070 0.339882 0.034 Uiso 1 1 calc R U . . .
C4 C 0.29769(14) 0.05471(13) 0.3961(3) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.29216(13) 0.11342(13) 0.4454(2) 0.0224(5) Uani 1 1 d . . . . .
H5 H 0.329540 0.137270 0.457229 0.027 Uiso 1 1 calc R U . . .
C6 C 0.36096(15) 0.02996(14) 0.3642(3) 0.0319(6) Uani 1 1 d D . . . .
C7 C 0.23578(13) 0.28899(12) 0.7869(2) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.18426(12) 0.24899(12) 0.8018(2) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.173533 0.219717 0.742422 0.024 Uiso 1 1 calc R U . . .
C9 C 0.14826(13) 0.25169(13) 0.9037(2) 0.0247(6) Uani 1 1 d . . . . .
H9 H 0.113405 0.224093 0.913817 0.030 Uiso 1 1 calc R U . . .
C10 C 0.16363(13) 0.29475(13) 0.9898(2) 0.0257(6) Uani 1 1 d . . . . .
H10 H 0.138785 0.297214 1.058496 0.031 Uiso 1 1 calc R U . . .
C11 C 0.21521(13) 0.33430(13) 0.9761(2) 0.0247(6) Uani 1 1 d . . . . .
H11 H 0.225895 0.363404 1.035806 0.030 Uiso 1 1 calc R U . . .
C12 C 0.25130(13) 0.33145(13) 0.8752(2) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.286674 0.358514 0.866354 0.028 Uiso 1 1 calc R U . . .
C13 C 0.35801(12) 0.25666(13) 0.7051(2) 0.0214(5) Uani 1 1 d . . . . .
C14 C 0.37356(14) 0.19314(14) 0.6923(2) 0.0272(6) Uani 1 1 d . . . . .
H14 H 0.344880 0.165392 0.654750 0.033 Uiso 1 1 calc R U . . .
C15 C 0.43066(16) 0.16999(15) 0.7340(3) 0.0370(7) Uani 1 1 d . . . . .
H15 H 0.440672 0.126582 0.725370 0.044 Uiso 1 1 calc R U . . .
C16 C 0.47270(15) 0.21014(17) 0.7879(3) 0.0348(7) Uani 1 1 d . . . . .
H16 H 0.512066 0.194535 0.814857 0.042 Uiso 1 1 calc R U . . .
C17 C 0.45759(13) 0.27320(16) 0.8027(2) 0.0289(6) Uani 1 1 d . . . . .
H17 H 0.486320 0.300626 0.840963 0.035 Uiso 1 1 calc R U . . .
C18 C 0.40025(12) 0.29644(13) 0.7616(2) 0.0234(5) Uani 1 1 d . . . . .
H18 H 0.389980 0.339660 0.772213 0.028 Uiso 1 1 calc R U . . .
C19 C 0.29032(12) 0.36415(12) 0.6025(2) 0.0180(5) Uani 1 1 d . . . . .
C20 C 0.24134(13) 0.40677(12) 0.6344(2) 0.0209(5) Uani 1 1 d . . . . .
H20 H 0.209124 0.393082 0.686036 0.025 Uiso 1 1 calc R U . . .
C21 C 0.23988(14) 0.46689(13) 0.5922(2) 0.0240(5) Uani 1 1 d . . . . .
H21 H 0.205508 0.493704 0.611226 0.029 Uiso 1 1 calc R U . . .
C22 C 0.28895(13) 0.48964(12) 0.5206(2) 0.0227(5) Uani 1 1 d . . . . .
C23 C 0.33802(13) 0.44792(12) 0.4865(2) 0.0206(5) Uani 1 1 d . . . . .
C24 C 0.33653(12) 0.38327(11) 0.5239(2) 0.0177(5) Uani 1 1 d . . . . .
C25 C 0.29036(15) 0.55328(13) 0.4832(2) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.257063 0.580955 0.504399 0.035 Uiso 1 1 calc R U . . .
C26 C 0.33913(17) 0.57523(14) 0.4170(3) 0.0330(7) Uani 1 1 d . . . . .
H26 H 0.339933 0.618081 0.392903 0.040 Uiso 1 1 calc R U . . .
C27 C 0.38817(16) 0.53419(14) 0.3845(3) 0.0306(6) Uani 1 1 d . . . . .
H27 H 0.422386 0.549933 0.339776 0.037 Uiso 1 1 calc R U . . .
C28 C 0.38751(14) 0.47213(13) 0.4162(2) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.420390 0.444948 0.390986 0.029 Uiso 1 1 calc R U . . .
B1 B 0.07937(14) -0.07937(14) 0.250000 0.0271(9) Uani 1 2 d S T P . .
N1 N 0.23673(11) 0.13929(10) 0.47816(18) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.12617(10) 0.12617(10) 0.500000 0.0235(6) Uani 1 2 d S T P . .
F1 F 0.3629(8) -0.0316(4) 0.3574(19) 0.066(5) Uani 0.483(4) 1 d D . P A 1
F2 F 0.4059(5) 0.0509(8) 0.4297(12) 0.052(3) Uani 0.483(4) 1 d D . P A 1
F3 F 0.3770(5) 0.0501(7) 0.2551(8) 0.056(3) Uani 0.483(4) 1 d D . P A 1
F1A F 0.3675(8) 0.0144(17) 0.2556(12) 0.069(6) Uani 0.293(4) 1 d D . P A 2
F2A F 0.3741(7) -0.0224(9) 0.427(2) 0.061(4) Uani 0.293(4) 1 d D . P A 2
F3A F 0.4092(9) 0.0685(9) 0.388(2) 0.046(5) Uani 0.293(4) 1 d D . P A 2
F1B F 0.3589(16) -0.0214(13) 0.302(3) 0.065(10) Uani 0.224(4) 1 d D . P A 3
F2B F 0.3926(11) 0.015(2) 0.4625(12) 0.077(8) Uani 0.224(4) 1 d D . P A 3
F3B F 0.3962(12) 0.0715(9) 0.310(4) 0.078(7) Uani 0.224(4) 1 d D . P A 3
F4 F 0.14118(9) -0.07055(9) 0.28313(18) 0.0397(5) Uani 1 1 d . . . . .
F5 F 0.04008(12) -0.06627(12) 0.3428(2) 0.0662(7) Uani 1 1 d . . . . .
P1 P 0.28135(3) 0.28232(3) 0.65215(5) 0.01690(13) Uani 1 1 d . . . . .
Cu1 Cu 0.23425(2) 0.23425(2) 0.500000 0.01858(12) Uani 1 2 d S T P . .
O1 O 0.03317(11) 0.03317(11) 0.500000 0.0462(9) Uani 1 2 d S T P . .
H2N H 0.097(2) 0.097(2) 0.500000 0.055 Uiso 1 2 d S U P . .
H1O H 0.003(2) 0.033(2) 0.551(4) 0.055 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.346(3) . ?
C1 N2 1.375(3) . ?
C1 C2 1.411(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 C6 1.487(4) . ?
C5 N1 1.351(4) . ?
C5 H5 0.9500 . ?
C6 F2 1.293(8) . ?
C6 F1A 1.298(10) . ?
C6 F1B 1.302(15) . ?
C6 F1 1.308(8) . ?
C6 F3B 1.313(12) . ?
C6 F3A 1.338(12) . ?
C6 F2B 1.350(12) . ?
C6 F2A 1.353(10) . ?
C6 F3 1.367(7) . ?
C7 C8 1.394(4) . ?
C7 C12 1.396(4) . ?
C7 P1 1.830(3) . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(4) . ?
C13 C14 1.395(4) . ?
C13 P1 1.819(3) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.393(3) . ?
C19 C20 1.425(4) . ?
C19 P1 1.837(3) . ?
C20 C21 1.364(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C22 C25 1.417(4) . ?
C22 C23 1.421(4) . ?
C23 C28 1.421(4) . ?
C23 C24 1.437(3) . ?
C24 C24 1.505(5) 7_556 ?
C25 C26 1.366(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
B1 F4 1.378(3) 8 ?
B1 F4 1.378(3) . ?
B1 F5 1.381(3) 8 ?
B1 F5 1.381(3) . ?
N1 Cu1 2.030(2) . ?
N2 H2N 0.88(6) . ?
P1 Cu1 2.2564(6) . ?
O1 H1O 0.86(4) . ?
O1 H1O 0.86(4) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 121.5(2) . . ?
N1 C1 C2 121.2(3) . . ?
N2 C1 C2 117.3(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C6 119.9(3) . . ?
C3 C4 C6 121.9(3) . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
F2 C6 F1 110.8(8) . . ?
F1B C6 F3B 108.7(15) . . ?
F1A C6 F3A 105.6(11) . . ?
F1B C6 F2B 106.3(15) . . ?
F3B C6 F2B 105.6(13) . . ?
F1A C6 F2A 106.4(10) . . ?
F3A C6 F2A 103.7(9) . . ?
F2 C6 F3 104.0(6) . . ?
F1 C6 F3 104.4(7) . . ?
F2 C6 C4 113.6(6) . . ?
F1A C6 C4 115.0(6) . . ?
F1B C6 C4 113.5(16) . . ?
F1 C6 C4 113.3(7) . . ?
F3B C6 C4 113.2(7) . . ?
F3A C6 C4 115.1(10) . . ?
F2B C6 C4 109.0(8) . . ?
F2A C6 C4 110.1(7) . . ?
F3 C6 C4 109.9(5) . . ?
C8 C7 C12 119.2(2) . . ?
C8 C7 P1 118.10(19) . . ?
C12 C7 P1 122.7(2) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 P1 123.4(2) . . ?
C14 C13 P1 117.7(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 119.7(2) . . ?
C24 C19 P1 123.32(19) . . ?
C20 C19 P1 116.35(19) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C25 121.2(3) . . ?
C21 C22 C23 119.2(2) . . ?
C25 C22 C23 119.6(3) . . ?
C28 C23 C22 118.2(2) . . ?
C28 C23 C24 122.1(2) . . ?
C22 C23 C24 119.7(2) . . ?
C19 C24 C23 119.1(2) . . ?
C19 C24 C24 120.5(2) . 7_556 ?
C23 C24 C24 120.32(19) . 7_556 ?
C26 C25 C22 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C22 C25 H25 119.7 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
F4 B1 F4 109.5(3) 8 . ?
F4 B1 F5 109.49(15) 8 8 ?
F4 B1 F5 108.82(13) . 8 ?
F4 B1 F5 108.82(13) 8 . ?
F4 B1 F5 109.49(15) . . ?
F5 B1 F5 110.6(4) 8 . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Cu1 122.21(19) . . ?
C5 N1 Cu1 117.38(18) . . ?
C1 N2 C1 133.0(3) . 7_556 ?
C1 N2 H2N 113.48(16) . . ?
C1 N2 H2N 113.48(16) 7_556 . ?
C13 P1 C7 102.27(11) . . ?
C13 P1 C19 107.09(12) . . ?
C7 P1 C19 104.14(11) . . ?
C13 P1 Cu1 121.29(9) . . ?
C7 P1 Cu1 117.13(9) . . ?
C19 P1 Cu1 103.42(8) . . ?
N1 Cu1 N1 93.83(13) 7_556 . ?
N1 Cu1 P1 109.38(6) 7_556 . ?
N1 Cu1 P1 122.17(6) . . ?
N1 Cu1 P1 122.17(6) 7_556 7_556 ?
N1 Cu1 P1 109.38(6) . 7_556 ?
P1 Cu1 P1 101.52(3) . 7_556 ?
H1O O1 H1O 118(6) . 7_556 ?

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
N1 C1 C2 C3 1.3(4) . . . . ?
N2 C1 C2 C3 -177.6(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C2 C3 C4 C6 178.2(3) . . . . ?
C3 C4 C5 N1 1.3(4) . . . . ?
C6 C4 C5 N1 -179.3(3) . . . . ?
C5 C4 C6 F2 29.8(10) . . . . ?
C3 C4 C6 F2 -150.7(10) . . . . ?
C5 C4 C6 F1A -122.8(19) . . . . ?
C3 C4 C6 F1A 56.7(19) . . . . ?
C5 C4 C6 F1B -170(2) . . . . ?
C3 C4 C6 F1B 10(2) . . . . ?
C5 C4 C6 F1 157.4(11) . . . . ?
C3 C4 C6 F1 -23.1(11) . . . . ?
C5 C4 C6 F3B -45(3) . . . . ?
C3 C4 C6 F3B 134(3) . . . . ?
C5 C4 C6 F3A 0.3(14) . . . . ?
C3 C4 C6 F3A 179.8(13) . . . . ?
C5 C4 C6 F2B 72(2) . . . . ?
C3 C4 C6 F2B -109(2) . . . . ?
C5 C4 C6 F2A 117.1(15) . . . . ?
C3 C4 C6 F2A -63.5(15) . . . . ?
C5 C4 C6 F3 -86.2(9) . . . . ?
C3 C4 C6 F3 93.2(9) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
P1 C7 C8 C9 179.3(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
P1 C7 C12 C11 -179.6(2) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
P1 C13 C14 C15 -178.1(2) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
P1 C13 C18 C17 178.3(2) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C24 C19 C20 C21 -2.1(4) . . . . ?
P1 C19 C20 C21 -173.2(2) . . . . ?
C19 C20 C21 C22 -3.6(4) . . . . ?
C20 C21 C22 C25 -175.3(3) . . . . ?
C20 C21 C22 C23 4.1(4) . . . . ?
C21 C22 C23 C28 -178.9(2) . . . . ?
C25 C22 C23 C28 0.6(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C25 C22 C23 C24 -179.7(2) . . . . ?
C20 C19 C24 C23 6.9(3) . . . . ?
P1 C19 C24 C23 177.38(18) . . . . ?
C20 C19 C24 C24 -171.4(2) . . . 7_556 ?
P1 C19 C24 C24 -1.0(3) . . . 7_556 ?
C28 C23 C24 C19 173.4(2) . . . . ?
C22 C23 C24 C19 -6.4(4) . . . . ?
C28 C23 C24 C24 -8.2(4) . . . 7_556 ?
C22 C23 C24 C24 172.0(2) . . . 7_556 ?
C21 C22 C25 C26 177.9(3) . . . . ?
C23 C22 C25 C26 -1.5(4) . . . . ?
C22 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C23 -2.2(5) . . . . ?
C22 C23 C28 C27 1.3(4) . . . . ?
C24 C23 C28 C27 -178.5(3) . . . . ?
N2 C1 N1 C5 176.4(2) . . . . ?
C2 C1 N1 C5 -2.5(4) . . . . ?
N2 C1 N1 Cu1 -22.5(3) . . . . ?
C2 C1 N1 Cu1 158.7(2) . . . . ?
C4 C5 N1 C1 1.2(4) . . . . ?
C4 C5 N1 Cu1 -160.9(2) . . . . ?
N1 C1 N2 C1 12.76(18) . . . 7_556 ?
C2 C1 N2 C1 -168.3(3) . . . 7_556 ?
C18 C13 P1 C7 -74.5(2) . . . . ?
C14 C13 P1 C7 102.7(2) . . . . ?
C18 C13 P1 C19 34.7(3) . . . . ?
C14 C13 P1 C19 -148.2(2) . . . . ?
C18 C13 P1 Cu1 152.80(19) . . . . ?
C14 C13 P1 Cu1 -30.1(2) . . . . ?
C8 C7 P1 C13 -116.0(2) . . . . ?
C12 C7 P1 C13 62.8(2) . . . . ?
C8 C7 P1 C19 132.6(2) . . . . ?
C12 C7 P1 C19 -48.6(2) . . . . ?
C8 C7 P1 Cu1 19.2(2) . . . . ?
C12 C7 P1 Cu1 -162.03(19) . . . . ?
C24 C19 P1 C13 52.4(2) . . . . ?
C20 C19 P1 C13 -136.82(19) . . . . ?
C24 C19 P1 C7 160.3(2) . . . . ?
C20 C19 P1 C7 -29.0(2) . . . . ?
C24 C19 P1 Cu1 -76.8(2) . . . . ?
C20 C19 P1 Cu1 93.98(18) . . . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.043



_vrf_PLAT601_ACC-359             
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        204 Ang**3
RESPONSE: A search for solvent accessible voids (PLATON, SQUEEZE) showed voids
of 399 Ang^3 per cell with a total electron count of 2 electrons per cell. 
This indicates that the crystal had lost its solvent prior to data collection 
without collapse of the structure.
;
####################################################################### 
# 
# 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_mib-059_v1
_database_code_depnum_ccdc_archive 'CCDC 2405277'
loop_
_audit_author_name
_audit_author_address
'Dr. Antonio Galdamez'
;Chemistry Department, Faculty of Science, Universidad de Chile
Chile
;
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H39 Cu F6 N3 P2, C H2 Cl2, B F4'
_chemical_formula_sum            'C57 H41 B Cl2 Cu F10 N3 P2'
_chemical_formula_weight         1165.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.38420(10)
_cell_length_b                   19.9197(2)
_cell_length_c                   21.0692(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5197.55(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42759
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      76.1030
_cell_measurement_theta_min      3.0210
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.854
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                10407
_reflns_number_total             10811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 4488 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+2.1345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Cu(H) groups
2. Restrained distances
 C57-Cl1
 1.74 with sigma of 0.02
 C57-Cl2
 1.74 with sigma of 0.02
 C57'-Cl2'
 1.74 with sigma of 0.02
 C57'-Cl1'
 1.74 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C57')
Uanis(Cl1) = Uanis(Cl1')
Uanis(Cl2) = Uanis(Cl2')
4. Rigid body (RIGU) restrains
 C57, Cl1, Cl2, C57', Cl1', Cl2'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C57')=Sof(H57C)=Sof(H57D)=Sof(Cl1')=Sof(Cl2')=1-FVAR(1)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C57'(H57C,H57D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3026(2) 0.59949(14) 0.63548(13) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.2903(3) 0.55848(14) 0.58195(14) 0.0229(6) Uani 1 1 d . . . . .
H2 H 0.222994 0.555113 0.560534 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3793(3) 0.52326(15) 0.56158(14) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.4773(3) 0.52867(15) 0.59330(15) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.538523 0.503564 0.580134 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4827(3) 0.57115(14) 0.64388(16) 0.0263(6) Uani 1 1 d . . . . .
H5 H 0.549399 0.575161 0.665807 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3745(3) 0.47815(19) 0.50490(17) 0.0382(8) Uani 1 1 d . . . . .
C7 C 0.1905(2) 0.64472(13) 0.72315(13) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.0834(2) 0.63579(13) 0.74486(13) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.027148 0.623771 0.716391 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0633(2) 0.64504(13) 0.80838(14) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.1457(3) 0.66330(16) 0.84939(14) 0.0256(6) Uani 1 1 d . . . . .
H10 H 0.132824 0.669043 0.893502 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2469(3) 0.67280(16) 0.82399(14) 0.0270(6) Uani 1 1 d . . . . .
H11 H 0.303708 0.685557 0.851755 0.032 Uiso 1 1 calc R U . . .
C12 C -0.0468(2) 0.63172(14) 0.83575(14) 0.0230(6) Uani 1 1 d . . . . .
C13 C 0.4067(3) 0.74751(13) 0.57377(13) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.3149(3) 0.74393(15) 0.53556(15) 0.0265(6) Uani 1 1 d . . . . .
H14 H 0.249463 0.764266 0.549122 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3191(3) 0.71063(16) 0.47766(15) 0.0329(7) Uani 1 1 d . . . . .
H15 H 0.256697 0.708915 0.451504 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4129(3) 0.68016(15) 0.45792(14) 0.0344(7) Uani 1 1 d . . . . .
H16 H 0.414808 0.657170 0.418435 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5049(3) 0.68290(15) 0.49560(15) 0.0298(7) Uani 1 1 d . . . . .
H17 H 0.569891 0.662247 0.481757 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5013(3) 0.71603(15) 0.55370(14) 0.0245(6) Uani 1 1 d . . . . .
H18 H 0.563734 0.717230 0.579875 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2838(2) 0.83671(14) 0.65440(15) 0.0226(6) Uani 1 1 d . . . . .
C20 C 0.2731(3) 0.88762(16) 0.60888(16) 0.0278(6) Uani 1 1 d . . . . .
H20 H 0.325555 0.892327 0.576277 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1851(3) 0.93138(17) 0.61161(19) 0.0345(8) Uani 1 1 d . . . . .
H21 H 0.176839 0.965421 0.580409 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1099(3) 0.92499(18) 0.6600(2) 0.0398(9) Uani 1 1 d . . . . .
H22 H 0.050058 0.954765 0.661768 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1211(3) 0.87580(17) 0.70567(19) 0.0363(8) Uani 1 1 d . . . . .
H23 H 0.069864 0.872225 0.739036 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2081(2) 0.83132(16) 0.70265(16) 0.0286(7) Uani 1 1 d . . . . .
H24 H 0.215455 0.797166 0.733815 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5145(2) 0.83910(13) 0.66031(13) 0.0186(5) Uani 1 1 d . . . . .
C26 C 0.5464(2) 0.86103(13) 0.71970(14) 0.0193(5) Uani 1 1 d . . . . .
C27 C 0.6406(2) 0.90274(13) 0.72596(14) 0.0205(5) Uani 1 1 d . . . . .
C28 C 0.7001(2) 0.92020(14) 0.67050(15) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.6596(2) 0.90092(15) 0.61026(15) 0.0238(6) Uani 1 1 d . . . . .
H29 H 0.695326 0.915749 0.572890 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5699(2) 0.86125(14) 0.60522(13) 0.0204(5) Uani 1 1 d . . . . .
H30 H 0.544489 0.848402 0.564454 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6797(2) 0.92423(14) 0.78597(15) 0.0244(6) Uani 1 1 d . . . . .
H31 H 0.638205 0.915842 0.823052 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7769(3) 0.95703(15) 0.79097(17) 0.0291(7) Uani 1 1 d . . . . .
H32 H 0.803715 0.969468 0.831559 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8371(3) 0.97226(15) 0.73602(17) 0.0307(7) Uani 1 1 d . . . . .
H33 H 0.904821 0.994245 0.739906 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7990(3) 0.95577(15) 0.67739(17) 0.0280(6) Uani 1 1 d . . . . .
H34 H 0.838913 0.968167 0.640722 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4836(2) 0.84780(14) 0.77927(14) 0.0206(5) Uani 1 1 d . . . . .
C36 C 0.4997(2) 0.79177(15) 0.81732(13) 0.0219(6) Uani 1 1 d . . . . .
C37 C 0.4467(3) 0.78844(17) 0.87726(14) 0.0285(6) Uani 1 1 d . . . . .
H37 H 0.460798 0.751576 0.904636 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3766(3) 0.83672(19) 0.89604(15) 0.0332(7) Uani 1 1 d . . . . .
H38 H 0.343499 0.833465 0.936608 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3517(3) 0.89192(18) 0.85637(16) 0.0318(7) Uani 1 1 d . . . . .
C40 C 0.4079(2) 0.89848(15) 0.79786(14) 0.0251(6) Uani 1 1 d . . . . .
C41 C 0.3833(2) 0.95412(16) 0.75757(16) 0.0284(7) Uani 1 1 d . . . . .
H41 H 0.421831 0.960005 0.718985 0.034 Uiso 1 1 calc R U . . .
C42 C 0.3044(3) 0.99909(18) 0.7743(2) 0.0373(8) Uani 1 1 d . . . . .
H42 H 0.287106 1.035038 0.746466 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2488(3) 0.9926(2) 0.8321(2) 0.0434(10) Uani 1 1 d . . . . .
H43 H 0.194831 1.024338 0.843340 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2722(3) 0.9409(2) 0.8722(2) 0.0405(9) Uani 1 1 d . . . . .
H44 H 0.234722 0.937334 0.911362 0.049 Uiso 1 1 calc R U . . .
C45 C 0.6865(2) 0.73079(14) 0.75044(14) 0.0201(5) Uani 1 1 d . . . . .
C46 C 0.7148(2) 0.69871(15) 0.69376(13) 0.0228(6) Uani 1 1 d . . . . .
H46 H 0.664088 0.670375 0.673125 0.027 Uiso 1 1 calc R U . . .
C47 C 0.8166(3) 0.70796(16) 0.66741(15) 0.0282(6) Uani 1 1 d . . . . .
H47 H 0.835914 0.685231 0.629438 0.034 Uiso 1 1 calc R U . . .
C48 C 0.8900(2) 0.75067(16) 0.69687(15) 0.0276(6) Uani 1 1 d . . . . .
H48 H 0.959062 0.757954 0.678439 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8627(2) 0.78256(16) 0.75299(16) 0.0276(6) Uani 1 1 d . . . . .
H49 H 0.913257 0.811381 0.773144 0.033 Uiso 1 1 calc R U . . .
C50 C 0.7618(2) 0.77265(14) 0.77994(15) 0.0222(5) Uani 1 1 d . . . . .
H50 H 0.743816 0.794430 0.818633 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5799(2) 0.65698(15) 0.84918(13) 0.0229(5) Uani 1 1 d . . . . .
C52 C 0.5205(3) 0.59766(16) 0.85157(15) 0.0267(6) Uani 1 1 d . . . . .
H52 H 0.466032 0.589380 0.820801 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5406(3) 0.55037(17) 0.89892(16) 0.0327(7) Uani 1 1 d . . . . .
H53 H 0.498939 0.510382 0.900627 0.039 Uiso 1 1 calc R U . . .
C54 C 0.6206(3) 0.56123(19) 0.94327(16) 0.0355(8) Uani 1 1 d . . . . .
H54 H 0.634333 0.528885 0.975410 0.043 Uiso 1 1 calc R U . . .
C55 C 0.6807(3) 0.6198(2) 0.94047(17) 0.0390(8) Uani 1 1 d . . . . .
H55 H 0.736551 0.627141 0.970557 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6603(3) 0.66792(19) 0.89423(15) 0.0331(7) Uani 1 1 d . . . . .
H56 H 0.701191 0.708260 0.893361 0.040 Uiso 1 1 calc R U . . .
C57 C 0.0780(9) 0.3680(4) 0.5480(9) 0.106(4) Uani 0.837(5) 1 d D . P A 1
H57A H 0.046322 0.390839 0.510600 0.127 Uiso 0.837(5) 1 calc R U P A 1
H57B H 0.118298 0.402258 0.572443 0.127 Uiso 0.837(5) 1 calc R U P A 1
C57' C 0.056(3) 0.3831(19) 0.560(6) 0.106(4) Uani 0.163(5) 1 d D . P A 2
H57C H 0.065271 0.415710 0.595409 0.127 Uiso 0.163(5) 1 calc R U P A 2
H57D H 0.038746 0.407854 0.520888 0.127 Uiso 0.163(5) 1 calc R U P A 2
B1 B -0.0077(3) 0.56876(19) 0.56655(17) 0.0278(7) Uani 1 1 d . . . . .
N1 N 0.3976(2) 0.60793(11) 0.66445(11) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.2125(2) 0.63363(12) 0.65903(12) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.2699(2) 0.66502(12) 0.76187(11) 0.0216(5) Uani 1 1 d . . . . .
F1 F 0.4388(2) 0.50174(16) 0.45831(11) 0.0625(7) Uani 1 1 d . . . . .
F2 F 0.4082(3) 0.41664(12) 0.51861(14) 0.0706(9) Uani 1 1 d . . . . .
F3 F 0.27488(19) 0.47277(11) 0.48034(10) 0.0411(5) Uani 1 1 d . . . . .
F4 F -0.12147(14) 0.61871(10) 0.79200(9) 0.0299(4) Uani 1 1 d . . . . .
F5 F -0.04395(16) 0.57878(10) 0.87507(10) 0.0370(5) Uani 1 1 d . . . . .
F6 F -0.08222(15) 0.68374(10) 0.87019(9) 0.0345(4) Uani 1 1 d . . . . .
F7 F -0.11541(17) 0.57234(12) 0.55007(11) 0.0426(5) Uani 1 1 d . . . . .
F8 F 0.00452(19) 0.53959(13) 0.62608(10) 0.0461(6) Uani 1 1 d . . . . .
F9 F 0.03743(19) 0.63324(11) 0.57033(12) 0.0470(6) Uani 1 1 d . . . . .
F10 F 0.04858(18) 0.53202(12) 0.52251(10) 0.0452(5) Uani 1 1 d . . . . .
P1 P 0.39989(6) 0.78076(3) 0.65434(3) 0.01780(14) Uani 1 1 d . . . . .
P2 P 0.55336(5) 0.71404(3) 0.78319(3) 0.01880(14) Uani 1 1 d . . . . .
Cl1 Cl 0.16889(19) 0.30885(10) 0.52118(11) 0.0835(6) Uani 0.837(5) 1 d D . P A
1
Cl2 Cl -0.0293(3) 0.33818(19) 0.59604(12) 0.0957(9) Uani 0.837(5) 1 d D . P A 1
Cl1' Cl 0.1718(11) 0.3348(6) 0.5507(6) 0.0835(6) Uani 0.163(5) 1 d D . P A 2
Cl2' Cl -0.043(2) 0.3250(12) 0.5780(9) 0.0957(9) Uani 0.163(5) 1 d D . P A 2
Cu1 Cu 0.41442(3) 0.69122(2) 0.72059(2) 0.02026(10) Uani 1 1 d . . . . .
H2A H 0.158(3) 0.6277(19) 0.6372(18) 0.024 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(4) . ?
C1 N1 1.336(4) . ?
C1 N2 1.398(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 C4 1.389(5) . ?
C3 C6 1.496(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(5) . ?
C5 H5 0.9500 . ?
C5 N1 1.355(4) . ?
C6 F1 1.349(5) . ?
C6 F2 1.326(4) . ?
C6 F3 1.342(4) . ?
C7 C8 1.414(4) . ?
C7 N2 1.395(4) . ?
C7 N3 1.339(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C9 C10 1.386(4) . ?
C9 C12 1.503(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 N3 1.348(4) . ?
C12 F4 1.331(3) . ?
C12 F5 1.342(3) . ?
C12 F6 1.339(4) . ?
C13 C14 1.395(4) . ?
C13 C18 1.395(4) . ?
C13 P1 1.824(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(4) . ?
C19 C24 1.387(4) . ?
C19 P1 1.819(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 C30 1.419(4) . ?
C25 P1 1.839(3) . ?
C26 C27 1.438(4) . ?
C26 C35 1.500(4) . ?
C27 C28 1.425(4) . ?
C27 C31 1.420(4) . ?
C28 C29 1.418(4) . ?
C28 C34 1.422(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.374(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.410(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.362(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 C40 1.433(4) . ?
C36 C37 1.425(4) . ?
C36 P2 1.832(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.355(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.415(5) . ?
C39 C40 1.421(4) . ?
C39 C44 1.425(5) . ?
C40 C41 1.429(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.405(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.363(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(4) . ?
C45 C50 1.397(4) . ?
C45 P2 1.818(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(4) . ?
C51 C56 1.393(4) . ?
C51 P2 1.826(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(5) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 Cl1 1.725(9) . ?
C57 Cl2 1.773(11) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C57' Cl1' 1.74(3) . ?
C57' Cl2' 1.73(3) . ?
B1 F7 1.381(4) . ?
B1 F8 1.390(4) . ?
B1 F9 1.403(4) . ?
B1 F10 1.372(4) . ?
N1 Cu1 2.048(2) . ?
N2 H2A 0.83(4) . ?
N3 Cu1 2.058(2) . ?
P1 Cu1 2.2721(8) . ?
P2 Cu1 2.2152(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.5(3) . . ?
N1 C1 N2 118.7(2) . . ?
N2 C1 C2 118.9(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 C6 121.6(3) . . ?
C4 C3 C6 117.7(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.4 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
F1 C6 C3 110.4(3) . . ?
F2 C6 C3 111.6(3) . . ?
F2 C6 F1 107.1(3) . . ?
F2 C6 F3 107.4(3) . . ?
F3 C6 C3 113.1(3) . . ?
F3 C6 F1 106.9(3) . . ?
N2 C7 C8 118.4(3) . . ?
N3 C7 C8 121.9(3) . . ?
N3 C7 N2 119.6(3) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 C12 121.0(3) . . ?
C10 C9 C12 118.4(3) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C11 C10 123.7(3) . . ?
N3 C11 H11 118.2 . . ?
F4 C12 C9 113.5(2) . . ?
F4 C12 F5 107.0(2) . . ?
F4 C12 F6 107.3(2) . . ?
F5 C12 C9 110.6(2) . . ?
F6 C12 C9 111.6(2) . . ?
F6 C12 F5 106.4(2) . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 P1 121.2(2) . . ?
C18 C13 P1 119.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 121.1(2) . . ?
C24 C19 C20 119.6(3) . . ?
C24 C19 P1 119.2(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.4(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 120.2(3) . . ?
C26 C25 P1 118.8(2) . . ?
C30 C25 P1 120.9(2) . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 C35 123.6(2) . . ?
C27 C26 C35 116.4(2) . . ?
C28 C27 C26 119.0(3) . . ?
C31 C27 C26 122.2(3) . . ?
C31 C27 C28 118.7(3) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 C34 122.1(3) . . ?
C34 C28 C27 118.9(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C27 C31 H31 119.6 . . ?
C32 C31 C27 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C28 C34 H34 119.6 . . ?
C33 C34 C28 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C26 123.4(2) . . ?
C36 C35 C40 120.1(3) . . ?
C40 C35 C26 116.4(3) . . ?
C35 C36 C37 118.9(3) . . ?
C35 C36 P2 120.3(2) . . ?
C37 C36 P2 118.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 C44 122.9(3) . . ?
C40 C39 C44 118.5(3) . . ?
C39 C40 C35 119.5(3) . . ?
C39 C40 C41 118.8(3) . . ?
C41 C40 C35 121.6(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.3(4) . . ?
C43 C44 H44 119.3 . . ?
C46 C45 P2 117.9(2) . . ?
C50 C45 C46 119.0(3) . . ?
C50 C45 P2 123.1(2) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C56 119.1(3) . . ?
C52 C51 P2 117.4(2) . . ?
C56 C51 P2 123.4(2) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.3(3) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 120.9(3) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
H57A C57 H57B 107.3 . . ?
Cl1 C57 H57A 108.2 . . ?
Cl1 C57 H57B 108.2 . . ?
Cl1 C57 Cl2 116.5(5) . . ?
Cl2 C57 H57A 108.2 . . ?
Cl2 C57 H57B 108.2 . . ?
H57C C57' H57D 109.0 . . ?
Cl1' C57' H57C 111.0 . . ?
Cl1' C57' H57D 111.0 . . ?
Cl2' C57' H57C 111.0 . . ?
Cl2' C57' H57D 111.0 . . ?
Cl2' C57' Cl1' 104(2) . . ?
F7 B1 F8 110.7(3) . . ?
F7 B1 F9 110.6(3) . . ?
F8 B1 F9 106.8(3) . . ?
F10 B1 F7 110.4(3) . . ?
F10 B1 F8 109.4(3) . . ?
F10 B1 F9 108.9(3) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Cu1 117.08(19) . . ?
C5 N1 Cu1 122.9(2) . . ?
C1 N2 H2A 113(3) . . ?
C7 N2 C1 125.2(2) . . ?
C7 N2 H2A 114(3) . . ?
C7 N3 C11 118.1(3) . . ?
C7 N3 Cu1 117.21(19) . . ?
C11 N3 Cu1 124.4(2) . . ?
C13 P1 C25 104.93(13) . . ?
C13 P1 Cu1 106.43(9) . . ?
C19 P1 C13 105.04(14) . . ?
C19 P1 C25 102.88(12) . . ?
C19 P1 Cu1 122.89(11) . . ?
C25 P1 Cu1 113.14(9) . . ?
C36 P2 Cu1 97.20(9) . . ?
C45 P2 C36 108.84(13) . . ?
C45 P2 C51 103.89(13) . . ?
C45 P2 Cu1 121.06(10) . . ?
C51 P2 C36 107.01(13) . . ?
C51 P2 Cu1 117.74(10) . . ?
N1 Cu1 N3 87.14(10) . . ?
N1 Cu1 P1 105.85(7) . . ?
N1 Cu1 P2 126.09(7) . . ?
N3 Cu1 P1 112.95(7) . . ?
N3 Cu1 P2 118.44(7) . . ?
P2 Cu1 P1 105.44(3) . . ?

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
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C6 -180.0(3) . . . . ?
C2 C1 N1 C5 -5.3(4) . . . . ?
C2 C1 N1 Cu1 159.6(2) . . . . ?
C2 C1 N2 C7 143.1(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C2 C3 C6 F1 115.2(3) . . . . ?
C2 C3 C6 F2 -125.7(4) . . . . ?
C2 C3 C6 F3 -4.4(5) . . . . ?
C3 C4 C5 N1 0.1(4) . . . . ?
C4 C3 C6 F1 -64.7(4) . . . . ?
C4 C3 C6 F2 54.4(5) . . . . ?
C4 C3 C6 F3 175.7(3) . . . . ?
C4 C5 N1 C1 3.4(4) . . . . ?
C4 C5 N1 Cu1 -160.5(2) . . . . ?
C6 C3 C4 C5 178.2(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C12 -175.6(2) . . . . ?
C8 C7 N2 C1 -137.3(3) . . . . ?
C8 C7 N3 C11 4.3(4) . . . . ?
C8 C7 N3 Cu1 -169.8(2) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C8 C9 C12 F4 -7.5(4) . . . . ?
C8 C9 C12 F5 112.7(3) . . . . ?
C8 C9 C12 F6 -129.0(3) . . . . ?
C9 C10 C11 N3 -0.3(5) . . . . ?
C10 C9 C12 F4 176.0(3) . . . . ?
C10 C9 C12 F5 -63.7(4) . . . . ?
C10 C9 C12 F6 54.6(3) . . . . ?
C10 C11 N3 C7 -2.3(5) . . . . ?
C10 C11 N3 Cu1 171.2(2) . . . . ?
C12 C9 C10 C11 177.6(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C14 C13 P1 C19 -25.3(3) . . . . ?
C14 C13 P1 C25 -133.4(2) . . . . ?
C14 C13 P1 Cu1 106.5(2) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 -1.2(4) . . . . ?
C18 C13 C14 C15 -1.4(4) . . . . ?
C18 C13 P1 C19 164.4(2) . . . . ?
C18 C13 P1 C25 56.3(3) . . . . ?
C18 C13 P1 Cu1 -63.8(2) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
C20 C19 P1 C13 -52.5(3) . . . . ?
C20 C19 P1 C25 57.1(3) . . . . ?
C20 C19 P1 Cu1 -174.0(2) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C24 C19 C20 C21 -1.5(5) . . . . ?
C24 C19 P1 C13 131.5(2) . . . . ?
C24 C19 P1 C25 -118.9(3) . . . . ?
C24 C19 P1 Cu1 10.0(3) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C25 C26 C27 C31 -177.2(3) . . . . ?
C25 C26 C35 C36 90.4(4) . . . . ?
C25 C26 C35 C40 -92.8(3) . . . . ?
C26 C25 C30 C29 4.3(4) . . . . ?
C26 C25 P1 C13 -165.4(2) . . . . ?
C26 C25 P1 C19 84.9(2) . . . . ?
C26 C25 P1 Cu1 -49.8(2) . . . . ?
C26 C27 C28 C29 5.5(4) . . . . ?
C26 C27 C28 C34 -173.8(3) . . . . ?
C26 C27 C31 C32 171.9(3) . . . . ?
C26 C35 C36 C37 171.4(3) . . . . ?
C26 C35 C36 P2 -26.4(4) . . . . ?
C26 C35 C40 C39 -175.0(3) . . . . ?
C26 C35 C40 C41 8.0(4) . . . . ?
C27 C26 C35 C36 -93.9(3) . . . . ?
C27 C26 C35 C40 82.9(3) . . . . ?
C27 C28 C29 C30 -5.6(4) . . . . ?
C27 C28 C34 C33 0.8(4) . . . . ?
C27 C31 C32 C33 2.7(4) . . . . ?
C28 C27 C31 C32 -4.6(4) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C29 C28 C34 C33 -178.5(3) . . . . ?
C30 C25 C26 C27 -4.2(4) . . . . ?
C30 C25 C26 C35 171.3(3) . . . . ?
C30 C25 P1 C13 14.3(3) . . . . ?
C30 C25 P1 C19 -95.3(2) . . . . ?
C30 C25 P1 Cu1 129.9(2) . . . . ?
C31 C27 C28 C29 -177.9(3) . . . . ?
C31 C27 C28 C34 2.9(4) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C28 -2.8(5) . . . . ?
C34 C28 C29 C30 173.7(3) . . . . ?
C35 C26 C27 C28 -176.5(2) . . . . ?
C35 C26 C27 C31 6.9(4) . . . . ?
C35 C36 C37 C38 3.9(4) . . . . ?
C35 C36 P2 C45 60.7(3) . . . . ?
C35 C36 P2 C51 172.4(2) . . . . ?
C35 C36 P2 Cu1 -65.7(2) . . . . ?
C35 C40 C41 C42 174.9(3) . . . . ?
C36 C35 C40 C39 1.8(4) . . . . ?
C36 C35 C40 C41 -175.1(3) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C37 C36 P2 C45 -137.0(2) . . . . ?
C37 C36 P2 C51 -25.3(3) . . . . ?
C37 C36 P2 Cu1 96.6(2) . . . . ?
C37 C38 C39 C40 -4.5(5) . . . . ?
C37 C38 C39 C44 174.9(3) . . . . ?
C38 C39 C40 C35 3.0(4) . . . . ?
C38 C39 C40 C41 -179.9(3) . . . . ?
C38 C39 C44 C43 -178.6(3) . . . . ?
C39 C40 C41 C42 -2.1(4) . . . . ?
C40 C35 C36 C37 -5.2(4) . . . . ?
C40 C35 C36 P2 157.0(2) . . . . ?
C40 C39 C44 C43 0.8(5) . . . . ?
C40 C41 C42 C43 2.1(5) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C42 C43 C44 C39 -0.8(6) . . . . ?
C44 C39 C40 C35 -176.4(3) . . . . ?
C44 C39 C40 C41 0.7(4) . . . . ?
C45 C46 C47 C48 -1.5(4) . . . . ?
C46 C45 C50 C49 0.6(4) . . . . ?
C46 C45 P2 C36 -142.2(2) . . . . ?
C46 C45 P2 C51 104.0(2) . . . . ?
C46 C45 P2 Cu1 -31.1(3) . . . . ?
C46 C47 C48 C49 1.5(4) . . . . ?
C47 C48 C49 C50 -0.5(4) . . . . ?
C48 C49 C50 C45 -0.5(4) . . . . ?
C50 C45 C46 C47 0.4(4) . . . . ?
C50 C45 P2 C36 39.3(3) . . . . ?
C50 C45 P2 C51 -74.4(3) . . . . ?
C50 C45 P2 Cu1 150.5(2) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
C52 C51 C56 C55 0.4(5) . . . . ?
C52 C51 P2 C36 116.3(3) . . . . ?
C52 C51 P2 C45 -128.6(2) . . . . ?
C52 C51 P2 Cu1 8.3(3) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C53 C54 C55 C56 0.9(6) . . . . ?
C54 C55 C56 C51 -1.2(6) . . . . ?
C56 C51 C52 C53 0.7(5) . . . . ?
C56 C51 P2 C36 -67.8(3) . . . . ?
C56 C51 P2 C45 47.2(3) . . . . ?
C56 C51 P2 Cu1 -175.8(2) . . . . ?
N1 C1 C2 C3 3.7(4) . . . . ?
N1 C1 N2 C7 -37.8(4) . . . . ?
N2 C1 C2 C3 -177.2(3) . . . . ?
N2 C1 N1 C5 175.6(2) . . . . ?
N2 C1 N1 Cu1 -19.5(3) . . . . ?
N2 C7 C8 C9 178.3(2) . . . . ?
N2 C7 N3 C11 -177.5(3) . . . . ?
N2 C7 N3 Cu1 8.5(3) . . . . ?
N3 C7 C8 C9 -3.5(4) . . . . ?
N3 C7 N2 C1 44.4(4) . . . . ?
P1 C13 C14 C15 -171.7(2) . . . . ?
P1 C13 C18 C17 172.1(2) . . . . ?
P1 C19 C20 C21 -177.6(2) . . . . ?
P1 C19 C24 C23 176.7(3) . . . . ?
P1 C25 C26 C27 175.50(19) . . . . ?
P1 C25 C26 C35 -8.9(4) . . . . ?
P1 C25 C30 C29 -175.5(2) . . . . ?
P2 C36 C37 C38 -158.7(3) . . . . ?
P2 C45 C46 C47 -178.1(2) . . . . ?
P2 C45 C50 C49 179.0(2) . . . . ?
P2 C51 C52 C53 176.8(3) . . . . ?
P2 C51 C56 C55 -175.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_acc-365_v2
_database_code_depnum_ccdc_archive 'CCDC 2405278'
loop_
_audit_author_name
_audit_author_address
'Antonio Galdamez'
;Universidad de Chile
Chile
;
_audit_update_record             
;
2025-02-28 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54.479 H40.733 Cu F2.62 N2.62 O0.873 P2, 0.8(C1 H2 Cl2), B F4, 0.127(C12 H10 F3 N3 O)'
_chemical_formula_sum            'C56.80 H43.60 B Cl1.60 Cu F7 N3 O P2'
_chemical_formula_weight         1110.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.1556(3)
_cell_length_b                   19.4730(6)
_cell_length_c                   21.5417(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5099.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.94(13)
_cell_measurement_reflns_used    22576
_cell_measurement_theta_min      2.6650
_cell_measurement_theta_max      27.8050
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_F_000             2270
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.468
_diffrn_reflns_theta_min         2.295
_diffrn_ambient_temperature      99.94(13)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                10595
_reflns_number_total             12956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 3990 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     799
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+2.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
Two rings and substituted groups in the molecule were modelled as disordered. 
There was disorder for trifluoromethyl (CF3) and methoxy (OMe) groups across 
the two rings. There is a solvent molecule (DMC) disorder which was modelled successfully.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2A = N2A-H2AB
 0.86 with sigma of 0.01
 O6-C3A
 1.35 with sigma of 0.01
 O6-C59
 1.44 with sigma of 0.01
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 N2-H2A \\sim N2-H2AB
 with sigma of 0.02
 C1-H2A \\sim C1A-H2AB
 with sigma of 0.01
 C7-H2A \\sim C7A-H2AB
 with sigma of 0.01
 N3A-C11A \\sim N3-C11 \\sim N3A-C7A \\sim N3-C7 \\sim N1A-C1A \\sim N1-C1
\\sim N1-C5 \\sim N1A-C5A
 with sigma of 0.01
 Cu1-N1 \\sim Cu1-N1A \\sim Cu1-N3 \\sim Cu1-N3A
 with sigma of 0.01
 C11A-C10A \\sim C11-C10 \\sim C9A-C10A \\sim C9-C10 \\sim C9-C8 \\sim C9A-C8A
\\sim C8-C7 \\sim C8A-C7A ~
 C2-C1 \\sim C2A-C1A \\sim C3A-C2A \\sim C3-C2 \\sim C4A-C3A \\sim C4-C3 \\sim
C5A-C4A \\sim C5-C4
 with sigma of 0.01
 O1-C9 \\sim O6-C3A
 with sigma of 0.01
 C9A-C58 \\sim C6-C3
 with sigma of 0.01
 O6-C59 \\sim O1-C12
 with sigma of 0.01
 N2A-C7A \\sim N2-C7 \\sim N2-C1 \\sim N2A-C1A
 with sigma of 0.01
 F8-C58 \\sim F9-C58 \\sim F10-C58 \\sim F3-C6 \\sim F2-C6 \\sim F1-C6
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim N3 \\sim O1 \\sim F8
\\sim F9 \\sim F10 \\sim C58 \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim N3A
\\sim C11A \\sim N2A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim N1
\\sim N2 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim N1A \\sim C6
\\sim F1 \\sim F2 \\sim F3 \\sim O6 \\sim C59: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl1A) = Uanis(Cl1)
Uanis(C59) = Uanis(F3)
Uanis(C57) = Uanis(C57A)
4. Others
 1*[Sof(C57)+Sof(H57A)+Sof(H57B)+Sof(Cl1)+Sof(Cl2)]+1*[Sof(Cl2A)+Sof(C57A)+
 Sof(H57C)+Sof(H57D)+Sof(Cl1A)]=0.8 with esd of 0
 Sof(F8)=Sof(F9)=Sof(F10)=Sof(C58)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(C10A)=Sof(H10A)=Sof(N3A)=Sof(C11A)=Sof(H11A)=Sof(C1A)=Sof(C2A)=Sof(H2AA)=
 Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(N1A)=Sof(N2A)=Sof(H2AB)=
 Sof(O6)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(N1)=Sof(N2)=Sof(H2A)=Sof(N3)=Sof(O1)=Sof(F1)=
 Sof(F2)=Sof(F3)=FVAR(1)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(Cl1)=Sof(Cl2)=FVAR(2)
 Sof(Cl2A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(Cl1A)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C57A(H57C,H57D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C8A(H8A), C10A(H10A), C11A(H11A), C2A(H2AA), C4A(H4A), C5A(H5A)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3053(5) 0.6004(4) 0.6291(3) 0.0171(11) Uani 0.873(3) 1 d D U P A 1
C2 C 0.2952(8) 0.5564(5) 0.5782(4) 0.0203(12) Uani 0.873(3) 1 d D U P A 1
H2 H 0.227755 0.552091 0.556280 0.024 Uiso 0.873(3) 1 calc R U P A 1
C3 C 0.3867(5) 0.5196(4) 0.5611(3) 0.0222(13) Uani 0.873(3) 1 d D U P A 1
C4 C 0.4840(5) 0.5255(3) 0.5937(3) 0.0216(12) Uani 0.873(3) 1 d D U P A 1
H4 H 0.546449 0.498616 0.583246 0.026 Uiso 0.873(3) 1 calc R U P A 1
C5 C 0.4872(8) 0.5715(8) 0.6417(6) 0.0222(15) Uani 0.873(3) 1 d D U P A 1
H5 H 0.554234 0.576469 0.663951 0.027 Uiso 0.873(3) 1 calc R U P A 1
C6 C 0.3815(4) 0.4685(3) 0.5085(2) 0.0322(12) Uani 0.873(3) 1 d D U P A 1
C7 C 0.1811(4) 0.6459(3) 0.71066(19) 0.0157(10) Uani 0.873(3) 1 d D U P A 1
C8 C 0.0722(4) 0.6341(3) 0.72711(19) 0.0187(9) Uani 0.873(3) 1 d D U P A 1
H8 H 0.020205 0.619950 0.696776 0.022 Uiso 0.873(3) 1 calc R U P A 1
C9 C 0.0403(3) 0.6434(2) 0.7882(2) 0.0201(9) Uani 0.873(3) 1 d D U P A 1
C10 C 0.1177(4) 0.6652(3) 0.8312(2) 0.0247(10) Uani 0.873(3) 1 d D U P A 1
H10 H 0.098170 0.672625 0.873341 0.030 Uiso 0.873(3) 1 calc R U P A 1
C11 C 0.2242(4) 0.6758(3) 0.8107(2) 0.0242(11) Uani 0.873(3) 1 d D U P A 1
H11 H 0.278015 0.688949 0.840369 0.029 Uiso 0.873(3) 1 calc R U P A 1
C12 C -0.1035(4) 0.6379(2) 0.86320(19) 0.0310(10) Uani 0.873(3) 1 d D U P A 1
H12A H -0.180720 0.623955 0.866469 0.046 Uiso 0.873(3) 1 calc R U P A 1
H12B H -0.096528 0.686618 0.873764 0.046 Uiso 0.873(3) 1 calc R U P A 1
H12C H -0.058944 0.610464 0.891932 0.046 Uiso 0.873(3) 1 calc R U P A 1
C13 C 0.4063(3) 0.74968(15) 0.57118(13) 0.0174(6) Uani 1 1 d . . . . .
C14 C 0.3158(3) 0.74797(17) 0.53201(15) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.249634 0.770448 0.543714 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3218(3) 0.71345(18) 0.47573(16) 0.0284(8) Uani 1 1 d . . . . .
H15 H 0.259427 0.712234 0.449186 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4177(3) 0.68086(17) 0.45803(15) 0.0286(8) Uani 1 1 d . . . . .
H16 H 0.421465 0.658033 0.419112 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5085(3) 0.68142(17) 0.49694(15) 0.0247(8) Uani 1 1 d . . . . .
H17 H 0.574246 0.658565 0.485106 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5025(3) 0.71571(16) 0.55344(14) 0.0206(7) Uani 1 1 d . . . . .
H18 H 0.564461 0.716037 0.580283 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2811(3) 0.84474(16) 0.64567(15) 0.0187(7) Uani 1 1 d . . . . .
C20 C 0.1992(3) 0.84166(18) 0.69073(16) 0.0238(7) Uani 1 1 d . . . . .
H20 H 0.200796 0.806382 0.721179 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1148(3) 0.89006(18) 0.69137(17) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.059495 0.888248 0.722480 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1121(3) 0.94063(18) 0.64657(18) 0.0300(8) Uani 1 1 d . . . . .
H22 H 0.054452 0.973572 0.646803 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1924(3) 0.94372(19) 0.60143(17) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.189510 0.978454 0.570502 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2772(3) 0.89641(17) 0.60110(15) 0.0214(7) Uani 1 1 d . . . . .
H24 H 0.332975 0.899175 0.570316 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5132(2) 0.84452(16) 0.65532(14) 0.0160(6) Uani 1 1 d . . . . .
C26 C 0.5429(2) 0.86995(14) 0.71313(15) 0.0153(6) Uani 1 1 d . . . . .
C27 C 0.6402(2) 0.91111(15) 0.71961(15) 0.0170(6) Uani 1 1 d . . . . .
C28 C 0.7049(3) 0.92490(16) 0.66592(15) 0.0190(7) Uani 1 1 d . . . . .
C29 C 0.6667(3) 0.90344(17) 0.60746(15) 0.0204(7) Uani 1 1 d . . . . .
H29 H 0.705788 0.916449 0.571126 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5744(3) 0.86427(16) 0.60226(14) 0.0192(7) Uani 1 1 d . . . . .
H30 H 0.550650 0.849891 0.562311 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6784(3) 0.93473(16) 0.77762(16) 0.0199(7) Uani 1 1 d . . . . .
H31 H 0.633876 0.928835 0.813451 0.024 Uiso 1 1 calc R U . . .
C32 C 0.7786(3) 0.96599(16) 0.78305(17) 0.0225(7) Uani 1 1 d . . . . .
H32 H 0.803876 0.980280 0.822736 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8447(3) 0.97719(16) 0.73043(16) 0.0238(8) Uani 1 1 d . . . . .
H33 H 0.915278 0.997614 0.734845 0.029 Uiso 1 1 calc R U . . .
C34 C 0.8077(3) 0.95877(17) 0.67318(17) 0.0238(7) Uani 1 1 d . . . . .
H34 H 0.851081 0.968671 0.637609 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4729(2) 0.86100(16) 0.76988(14) 0.0166(6) Uani 1 1 d . . . . .
C36 C 0.4818(2) 0.80549(17) 0.80944(14) 0.0181(6) Uani 1 1 d . . . . .
C37 C 0.4193(3) 0.80466(18) 0.86567(14) 0.0232(7) Uani 1 1 d . . . . .
H37 H 0.428035 0.767710 0.894037 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3473(3) 0.85643(19) 0.87904(16) 0.0280(8) Uani 1 1 d . . . . .
H38 H 0.307750 0.855185 0.917043 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3304(3) 0.91143(18) 0.83802(16) 0.0239(7) Uani 1 1 d . . . . .
C40 C 0.3965(2) 0.91499(15) 0.78322(15) 0.0187(6) Uani 1 1 d . . . . .
C41 C 0.3786(3) 0.97060(17) 0.74214(16) 0.0212(7) Uani 1 1 d . . . . .
H41 H 0.422140 0.974151 0.705655 0.025 Uiso 1 1 calc R U . . .
C42 C 0.3000(3) 1.01953(18) 0.75370(17) 0.0271(8) Uani 1 1 d . . . . .
H42 H 0.288513 1.055905 0.725037 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2364(3) 1.01558(19) 0.80824(18) 0.0309(9) Uani 1 1 d . . . . .
H43 H 0.182342 1.049660 0.816368 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2515(3) 0.96365(19) 0.84922(18) 0.0299(9) Uani 1 1 d . . . . .
H44 H 0.208606 0.962189 0.886048 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6786(3) 0.73898(16) 0.75314(14) 0.0187(7) Uani 1 1 d . . . . .
C46 C 0.7566(3) 0.77974(16) 0.78279(16) 0.0221(7) Uani 1 1 d . . . . .
H46 H 0.739189 0.801421 0.821052 0.027 Uiso 1 1 calc R U . . .
C47 C 0.8596(3) 0.78869(18) 0.75650(16) 0.0265(8) Uani 1 1 d . . . . .
H47 H 0.912337 0.816920 0.776697 0.032 Uiso 1 1 calc R U . . .
C48 C 0.8863(3) 0.75687(18) 0.70109(16) 0.0278(8) Uani 1 1 d . . . . .
H48 H 0.956861 0.763789 0.683128 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8106(3) 0.71512(18) 0.67190(16) 0.0264(8) Uani 1 1 d . . . . .
H49 H 0.829438 0.692305 0.634392 0.032 Uiso 1 1 calc R U . . .
C50 C 0.7072(3) 0.70665(17) 0.69756(15) 0.0222(7) Uani 1 1 d . . . . .
H50 H 0.654891 0.678401 0.677066 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5626(3) 0.67361(17) 0.85306(15) 0.0233(7) Uani 1 1 d . . . . .
C52 C 0.5179(3) 0.60821(18) 0.85545(16) 0.0303(8) Uani 1 1 d . . . . .
H52 H 0.473154 0.592422 0.822235 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5377(4) 0.5656(2) 0.90568(19) 0.0405(10) Uani 1 1 d . . . . .
H53 H 0.505952 0.521057 0.906980 0.049 Uiso 1 1 calc R U . . .
C54 C 0.6037(4) 0.5880(2) 0.95407(19) 0.0443(11) Uani 1 1 d . . . . .
H54 H 0.620491 0.558003 0.987532 0.053 Uiso 1 1 calc R U . . .
C55 C 0.6452(3) 0.6543(3) 0.9535(2) 0.0479(12) Uani 1 1 d . . . . .
H55 H 0.687298 0.670523 0.987585 0.058 Uiso 1 1 calc R U . . .
C56 C 0.6253(3) 0.6969(2) 0.90308(17) 0.0379(9) Uani 1 1 d . . . . .
H56 H 0.654406 0.742203 0.902646 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0915(6) 0.3691(4) 0.5624(4) 0.051(2) Uani 0.723(3) 1 d . . P B 1
H57A H 0.069714 0.407651 0.534979 0.061 Uiso 0.723(3) 1 calc R U P B 1
H57B H 0.146833 0.386611 0.592152 0.061 Uiso 0.723(3) 1 calc R U P B 1
B1 B -0.0127(4) 0.5621(2) 0.5615(2) 0.0324(10) Uani 1 1 d . . . C 1
N1 N 0.4003(5) 0.6102(4) 0.6592(4) 0.0168(13) Uani 0.873(3) 1 d D U P A 1
N2 N 0.2119(4) 0.6359(3) 0.64851(19) 0.0177(10) Uani 0.873(3) 1 d D U P A 1
H2A H 0.158(2) 0.628(2) 0.6245(14) 0.021 Uiso 0.873(3) 1 d D U P A 1
N3 N 0.2563(4) 0.6686(5) 0.75096(19) 0.0200(11) Uani 0.873(3) 1 d D U P A 1
O1 O -0.0658(3) 0.62698(17) 0.80115(15) 0.0271(7) Uani 0.873(3) 1 d D U P A 1
F1 F 0.4015(3) 0.40502(13) 0.52818(14) 0.0608(10) Uani 0.873(3) 1 d D U P A 1
F2 F 0.2840(2) 0.46679(14) 0.48005(11) 0.0376(7) Uani 0.873(3) 1 d D U P A 1
F3 F 0.4556(3) 0.4832(2) 0.46448(14) 0.0589(10) Uani 0.873(3) 1 d D U P A 1
F4 F 0.0488(2) 0.53117(13) 0.51500(10) 0.0462(6) Uani 1 1 d . . . C 1
F5 F -0.12269(18) 0.56130(13) 0.54650(11) 0.0467(6) Uani 1 1 d . . . C 1
F6 F 0.00587(18) 0.52772(12) 0.61673(10) 0.0401(6) Uani 1 1 d . . . C 1
F7 F 0.02391(19) 0.63046(11) 0.56875(11) 0.0421(6) Uani 1 1 d . . . C 1
P1 P 0.39684(7) 0.78506(4) 0.64948(3) 0.01594(16) Uani 1 1 d . . . A 1
P2 P 0.54000(6) 0.72384(4) 0.78284(4) 0.01790(17) Uani 1 1 d . . . A 1
Cl1 Cl 0.15054(17) 0.30381(10) 0.51734(10) 0.0628(6) Uani 0.723(3) 1 d . . P B
1
Cl2 Cl -0.0257(2) 0.33972(10) 0.60384(9) 0.0586(5) Uani 0.723(3) 1 d . . P B 1
Cu1 Cu 0.40831(3) 0.69438(2) 0.71702(2) 0.01906(9) Uani 1 1 d D . . A 1
F8 F -0.0827(17) 0.6980(9) 0.8687(8) 0.041(4) Uani 0.127(3) 1 d D U P A 2
F9 F -0.0510(15) 0.5911(9) 0.8771(8) 0.039(4) Uani 0.127(3) 1 d D U P A 2
F10 F -0.1276(16) 0.6277(11) 0.7946(8) 0.034(4) Uani 0.127(3) 1 d D U P A 2
C58 C -0.0488(16) 0.6430(8) 0.8362(8) 0.022(3) Uani 0.127(3) 1 d D U P A 2
C7A C 0.185(3) 0.656(2) 0.7265(16) 0.018(3) Uani 0.127(3) 1 d D U P A 2
C8A C 0.079(3) 0.643(2) 0.7464(13) 0.018(3) Uani 0.127(3) 1 d D U P A 2
H8A H 0.022495 0.626398 0.719732 0.022 Uiso 0.127(3) 1 calc R U P A 2
C9A C 0.0634(19) 0.6557(19) 0.8087(12) 0.020(3) Uani 0.127(3) 1 d D U P A 2
C10A C 0.152(2) 0.668(2) 0.8469(15) 0.023(4) Uani 0.127(3) 1 d D U P A 2
H10A H 0.141016 0.669267 0.890561 0.027 Uiso 0.127(3) 1 calc R U P A 2
N3A N 0.273(4) 0.669(4) 0.7625(14) 0.019(4) Uani 0.127(3) 1 d D U P A 2
C11A C 0.257(2) 0.678(2) 0.8238(14) 0.019(4) Uani 0.127(3) 1 d D U P A 2
H11A H 0.315834 0.691170 0.850381 0.023 Uiso 0.127(3) 1 calc R U P A 2
C1A C 0.288(4) 0.606(3) 0.637(3) 0.017(3) Uani 0.127(3) 1 d D U P A 2
C2A C 0.284(6) 0.566(4) 0.584(3) 0.020(4) Uani 0.127(3) 1 d D U P A 2
H2AA H 0.216498 0.565956 0.561780 0.024 Uiso 0.127(3) 1 calc R U P A 2
C3A C 0.367(5) 0.526(4) 0.558(3) 0.025(3) Uani 0.127(3) 1 d D U P A 2
C4A C 0.468(4) 0.538(3) 0.586(2) 0.023(4) Uani 0.127(3) 1 d D U P A 2
H4A H 0.533972 0.523172 0.565483 0.028 Uiso 0.127(3) 1 calc R U P A 2
C5A C 0.473(6) 0.570(6) 0.643(4) 0.021(4) Uani 0.127(3) 1 d D U P A 2
H5A H 0.538831 0.567676 0.666207 0.025 Uiso 0.127(3) 1 calc R U P A 2
N1A N 0.386(4) 0.605(4) 0.665(3) 0.018(4) Uani 0.127(3) 1 d D U P A 2
N2A N 0.205(4) 0.645(2) 0.6637(16) 0.015(3) Uani 0.127(3) 1 d D U P A 2
H2AB H 0.147(6) 0.645(8) 0.641(3) 0.018 Uiso 0.127(3) 1 d D U P A 2
O6 O 0.347(3) 0.4899(14) 0.5060(14) 0.040(4) Uani 0.127(3) 1 d D U P A 2
C59 C 0.443(3) 0.451(2) 0.487(2) 0.0589(10) Uani 0.127(3) 1 d D U P A 2
H59A H 0.423612 0.420809 0.452954 0.088 Uiso 0.127(3) 1 calc R U P A 2
H59B H 0.469112 0.423827 0.522613 0.088 Uiso 0.127(3) 1 calc R U P A 2
H59C H 0.501035 0.482957 0.474265 0.088 Uiso 0.127(3) 1 calc R U P A 2
Cl2A Cl 0.034(2) 0.3434(12) 0.5943(10) 0.0586(5) Uani 0.077(3) 1 d . . P D 2
C57A C 0.133(7) 0.377(5) 0.560(5) 0.051(2) Uani 0.077(3) 1 d . . P D 2
H57C H 0.189935 0.389245 0.590846 0.061 Uiso 0.077(3) 1 calc R U P D 2
H57D H 0.107570 0.420840 0.540762 0.061 Uiso 0.077(3) 1 calc R U P D 2
Cl1A Cl 0.2042(18) 0.3212(10) 0.4935(11) 0.0628(6) Uani 0.077(3) 1 d . . P D 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
C1 C2 1.397(5) . ?
C1 N1 1.339(5) . ?
C1 N2 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C3 C4 1.380(5) . ?
C3 C6 1.510(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9500 . ?
C5 N1 1.351(5) . ?
C6 F1 1.329(5) . ?
C6 F2 1.334(5) . ?
C6 F3 1.338(5) . ?
C7 C8 1.390(5) . ?
C7 N2 1.404(5) . ?
C7 N3 1.336(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 C10 1.386(5) . ?
C9 O1 1.357(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 N3 1.352(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 O1 1.429(5) . ?
C13 C14 1.386(5) . ?
C13 C18 1.396(5) . ?
C13 P1 1.826(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C24 1.392(5) . ?
C19 P1 1.826(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C30 1.418(4) . ?
C25 P1 1.832(3) . ?
C26 C27 1.435(4) . ?
C26 C35 1.500(4) . ?
C27 C28 1.424(4) . ?
C27 C31 1.410(5) . ?
C28 C29 1.406(5) . ?
C28 C34 1.421(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.367(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 C40 1.432(4) . ?
C36 C37 1.429(4) . ?
C36 P2 1.832(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(5) . ?
C39 C40 1.430(4) . ?
C39 C44 1.418(5) . ?
C40 C41 1.415(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.409(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.355(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(5) . ?
C45 C50 1.397(4) . ?
C45 P2 1.826(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(5) . ?
C51 C56 1.395(5) . ?
C51 P2 1.822(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(5) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 Cl1 1.753(9) . ?
C57 Cl2 1.776(8) . ?
B1 F4 1.387(5) . ?
B1 F5 1.376(5) . ?
B1 F6 1.384(5) . ?
B1 F7 1.413(5) . ?
N1 Cu1 2.061(8) . ?
N2 H2A 0.853(13) . ?
N3 Cu1 2.050(5) . ?
P1 Cu1 2.2922(9) . ?
P2 Cu1 2.2141(9) . ?
F8 C58 1.344(11) . ?
F9 C58 1.341(11) . ?
F10 C58 1.345(11) . ?
C58 C9A 1.508(15) . ?
C7A C8A 1.385(10) . ?
C7A N3A 1.343(11) . ?
C7A N2A 1.390(12) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.380(10) . ?
C9A C10A 1.377(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.382(10) . ?
N3A C11A 1.347(11) . ?
C11A H11A 0.9500 . ?
C1A C2A 1.384(10) . ?
C1A N1A 1.344(11) . ?
C1A N2A 1.393(12) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.380(10) . ?
C3A C4A 1.381(10) . ?
C3A O6 1.354(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.381(10) . ?
C5A H5A 0.9500 . ?
C5A N1A 1.346(11) . ?
N2A H2AB 0.858(14) . ?
O6 C59 1.440(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Cl2A C57A 1.57(9) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A Cl1A 1.99(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.9(6) . . ?
N1 C1 N2 119.2(6) . . ?
N2 C1 C2 118.0(5) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(7) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 C6 120.8(5) . . ?
C4 C3 C6 118.3(5) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 118.2 . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 H5 118.2 . . ?
F1 C6 C3 111.4(5) . . ?
F1 C6 F2 106.6(4) . . ?
F1 C6 F3 107.6(4) . . ?
F2 C6 C3 113.4(4) . . ?
F2 C6 F3 106.2(4) . . ?
F3 C6 C3 111.2(5) . . ?
C8 C7 N2 118.3(4) . . ?
N3 C7 C8 122.7(4) . . ?
N3 C7 N2 118.9(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 119.0(4) . . ?
O1 C9 C8 115.5(4) . . ?
O1 C9 C10 125.5(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.0 . . ?
N3 C11 C10 123.9(4) . . ?
N3 C11 H11 118.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 P1 121.4(3) . . ?
C18 C13 P1 119.0(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P1 119.5(3) . . ?
C24 C19 C20 119.2(3) . . ?
C24 C19 P1 121.2(2) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 119.3(3) . . ?
C26 C25 P1 119.2(2) . . ?
C30 C25 P1 121.4(2) . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 C35 122.8(3) . . ?
C27 C26 C35 117.0(3) . . ?
C28 C27 C26 118.8(3) . . ?
C31 C27 C26 122.7(3) . . ?
C31 C27 C28 118.4(3) . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 C34 121.8(3) . . ?
C34 C28 C27 118.9(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C27 C31 H31 119.5 . . ?
C32 C31 C27 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C28 C34 H34 119.6 . . ?
C33 C34 C28 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C26 123.3(3) . . ?
C36 C35 C40 120.1(3) . . ?
C40 C35 C26 116.5(3) . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 P2 121.1(2) . . ?
C37 C36 P2 117.4(2) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 118.3(3) . . ?
C38 C39 C44 122.6(3) . . ?
C44 C39 C40 119.0(3) . . ?
C39 C40 C35 119.6(3) . . ?
C41 C40 C35 122.4(3) . . ?
C41 C40 C39 117.9(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C50 118.7(3) . . ?
C46 C45 P2 124.0(2) . . ?
C50 C45 P2 117.2(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 119.5 . . ?
C49 C50 C45 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C56 119.0(3) . . ?
C52 C51 P2 117.7(3) . . ?
C56 C51 P2 123.3(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(4) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
H57A C57 H57B 107.9 . . ?
Cl1 C57 H57A 109.2 . . ?
Cl1 C57 H57B 109.2 . . ?
Cl1 C57 Cl2 111.9(4) . . ?
Cl2 C57 H57A 109.2 . . ?
Cl2 C57 H57B 109.2 . . ?
F4 B1 F7 108.6(3) . . ?
F5 B1 F4 110.5(3) . . ?
F5 B1 F6 110.8(3) . . ?
F5 B1 F7 110.0(4) . . ?
F6 B1 F4 108.9(4) . . ?
F6 B1 F7 108.0(3) . . ?
C1 N1 C5 117.4(8) . . ?
C1 N1 Cu1 116.5(6) . . ?
C5 N1 Cu1 125.1(6) . . ?
C1 N2 C7 124.9(5) . . ?
C1 N2 H2A 111(3) . . ?
C7 N2 H2A 113(3) . . ?
C7 N3 C11 117.1(4) . . ?
C7 N3 Cu1 117.8(3) . . ?
C11 N3 Cu1 125.0(3) . . ?
C9 O1 C12 117.5(4) . . ?
C13 P1 C19 104.30(15) . . ?
C13 P1 C25 104.68(14) . . ?
C13 P1 Cu1 106.97(10) . . ?
C19 P1 C25 101.26(14) . . ?
C19 P1 Cu1 124.45(11) . . ?
C25 P1 Cu1 113.36(10) . . ?
C36 P2 Cu1 98.38(10) . . ?
C45 P2 C36 109.01(15) . . ?
C45 P2 Cu1 118.97(11) . . ?
C51 P2 C36 105.34(15) . . ?
C51 P2 C45 103.79(14) . . ?
C51 P2 Cu1 120.11(12) . . ?
N1 Cu1 P1 103.1(2) . . ?
N1 Cu1 P2 128.8(2) . . ?
N3 Cu1 N1 88.7(3) . . ?
N3 Cu1 P1 111.1(2) . . ?
N3 Cu1 P2 119.13(11) . . ?
P2 Cu1 P1 104.53(3) . . ?
F8 C58 F10 107.8(17) . . ?
F8 C58 C9A 110.6(19) . . ?
F9 C58 F8 104.6(17) . . ?
F9 C58 F10 104.8(17) . . ?
F9 C58 C9A 114(2) . . ?
F10 C58 C9A 114.8(19) . . ?
C8A C7A N2A 116(3) . . ?
N3A C7A C8A 127(3) . . ?
N3A C7A N2A 117(3) . . ?
C7A C8A H8A 123.4 . . ?
C9A C8A C7A 113(3) . . ?
C9A C8A H8A 123.4 . . ?
C8A C9A C58 118(2) . . ?
C10A C9A C58 120(2) . . ?
C10A C9A C8A 120(3) . . ?
C9A C10A H10A 118.9 . . ?
C9A C10A C11A 122(3) . . ?
C11A C10A H10A 118.9 . . ?
C7A N3A C11A 119(4) . . ?
C10A C11A H11A 121.1 . . ?
N3A C11A C10A 118(3) . . ?
N3A C11A H11A 121.1 . . ?
C2A C1A N2A 129(4) . . ?
N1A C1A C2A 114(5) . . ?
N1A C1A N2A 117(5) . . ?
C1A C2A H2AA 116.0 . . ?
C3A C2A C1A 128(5) . . ?
C3A C2A H2AA 116.0 . . ?
C2A C3A C4A 113(5) . . ?
O6 C3A C2A 119(4) . . ?
O6 C3A C4A 127(5) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A C3A 119(5) . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A H5A 119.2 . . ?
N1A C5A C4A 122(7) . . ?
N1A C5A H5A 119.2 . . ?
C1A N1A C5A 122(6) . . ?
C7A N2A C1A 128(4) . . ?
C7A N2A H2AB 114(3) . . ?
C1A N2A H2AB 110(3) . . ?
C3A O6 C59 111(4) . . ?
O6 C59 H59A 109.5 . . ?
O6 C59 H59B 109.5 . . ?
O6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cl2A C57A H57C 108.2 . . ?
Cl2A C57A H57D 108.2 . . ?
Cl2A C57A Cl1A 116(5) . . ?
H57C C57A H57D 107.4 . . ?
Cl1A C57A H57C 108.2 . . ?
Cl1A C57A H57D 108.2 . . ?

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
C1 C2 C3 C4 0.8(15) . . . . ?
C1 C2 C3 C6 177.2(8) . . . . ?
C2 C1 N1 C5 -4.9(14) . . . . ?
C2 C1 N1 Cu1 164.5(8) . . . . ?
C2 C1 N2 C7 138.4(8) . . . . ?
C2 C3 C4 C5 -2.9(15) . . . . ?
C2 C3 C6 F1 -116.8(9) . . . . ?
C2 C3 C6 F2 3.5(11) . . . . ?
C2 C3 C6 F3 123.1(9) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C4 C3 C6 F1 59.7(9) . . . . ?
C4 C3 C6 F2 180.0(6) . . . . ?
C4 C3 C6 F3 -60.4(9) . . . . ?
C4 C5 N1 C1 3(2) . . . . ?
C4 C5 N1 Cu1 -165.7(11) . . . . ?
C6 C3 C4 C5 -179.3(11) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C7 C8 C9 O1 -176.3(4) . . . . ?
C8 C7 N2 C1 -133.8(7) . . . . ?
C8 C7 N3 C11 4.1(11) . . . . ?
C8 C7 N3 Cu1 -172.7(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C8 C9 O1 C12 -177.9(4) . . . . ?
C9 C10 C11 N3 2.5(9) . . . . ?
C10 C9 O1 C12 4.9(6) . . . . ?
C10 C11 N3 C7 -4.0(11) . . . . ?
C10 C11 N3 Cu1 172.5(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
C14 C13 P1 C19 -24.6(3) . . . . ?
C14 C13 P1 C25 -130.6(3) . . . . ?
C14 C13 P1 Cu1 108.8(3) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C18 C13 P1 C19 163.8(2) . . . . ?
C18 C13 P1 C25 57.8(3) . . . . ?
C18 C13 P1 Cu1 -62.7(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C20 C19 P1 C13 130.8(3) . . . . ?
C20 C19 P1 C25 -120.7(3) . . . . ?
C20 C19 P1 Cu1 8.1(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 1.0(5) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C24 C19 P1 C13 -53.7(3) . . . . ?
C24 C19 P1 C25 54.8(3) . . . . ?
C24 C19 P1 Cu1 -176.4(2) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C31 -175.9(3) . . . . ?
C25 C26 C35 C36 89.8(4) . . . . ?
C25 C26 C35 C40 -92.4(3) . . . . ?
C26 C25 C30 C29 5.0(5) . . . . ?
C26 C25 P1 C13 -167.2(2) . . . . ?
C26 C25 P1 C19 84.6(3) . . . . ?
C26 C25 P1 Cu1 -51.0(3) . . . . ?
C26 C27 C28 C29 5.9(4) . . . . ?
C26 C27 C28 C34 -172.8(3) . . . . ?
C26 C27 C31 C32 171.3(3) . . . . ?
C26 C35 C36 C37 173.8(3) . . . . ?
C26 C35 C36 P2 -23.3(4) . . . . ?
C26 C35 C40 C39 -177.3(3) . . . . ?
C26 C35 C40 C41 6.5(4) . . . . ?
C27 C26 C35 C36 -94.9(4) . . . . ?
C27 C26 C35 C40 83.0(3) . . . . ?
C27 C28 C29 C30 -6.2(5) . . . . ?
C27 C28 C34 C33 0.7(5) . . . . ?
C27 C31 C32 C33 1.9(5) . . . . ?
C28 C27 C31 C32 -4.4(4) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C29 C28 C34 C33 -177.9(3) . . . . ?
C30 C25 C26 C27 -5.2(4) . . . . ?
C30 C25 C26 C35 170.0(3) . . . . ?
C30 C25 P1 C13 11.8(3) . . . . ?
C30 C25 P1 C19 -96.4(3) . . . . ?
C30 C25 P1 Cu1 128.0(2) . . . . ?
C31 C27 C28 C29 -178.2(3) . . . . ?
C31 C27 C28 C34 3.1(4) . . . . ?
C31 C32 C33 C34 2.0(5) . . . . ?
C32 C33 C34 C28 -3.3(5) . . . . ?
C34 C28 C29 C30 172.4(3) . . . . ?
C35 C26 C27 C28 -175.6(3) . . . . ?
C35 C26 C27 C31 8.7(4) . . . . ?
C35 C36 C37 C38 3.2(5) . . . . ?
C35 C36 P2 C45 57.2(3) . . . . ?
C35 C36 P2 C51 168.0(3) . . . . ?
C35 C36 P2 Cu1 -67.5(3) . . . . ?
C35 C40 C41 C42 175.7(3) . . . . ?
C36 C35 C40 C39 0.7(4) . . . . ?
C36 C35 C40 C41 -175.5(3) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C37 C36 P2 C45 -139.5(2) . . . . ?
C37 C36 P2 C51 -28.7(3) . . . . ?
C37 C36 P2 Cu1 95.8(2) . . . . ?
C37 C38 C39 C40 -4.5(5) . . . . ?
C37 C38 C39 C44 176.3(3) . . . . ?
C38 C39 C40 C35 3.6(5) . . . . ?
C38 C39 C40 C41 179.9(3) . . . . ?
C38 C39 C44 C43 -179.2(3) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C35 C36 C37 -4.0(4) . . . . ?
C40 C35 C36 P2 158.9(2) . . . . ?
C40 C39 C44 C43 1.5(5) . . . . ?
C40 C41 C42 C43 1.2(5) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C43 C44 C39 -0.9(6) . . . . ?
C44 C39 C40 C35 -177.1(3) . . . . ?
C44 C39 C40 C41 -0.8(5) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C46 C45 C50 C49 -0.5(5) . . . . ?
C46 C45 P2 C36 44.6(3) . . . . ?
C46 C45 P2 C51 -67.3(3) . . . . ?
C46 C45 P2 Cu1 156.2(2) . . . . ?
C46 C47 C48 C49 -0.8(5) . . . . ?
C47 C48 C49 C50 1.6(5) . . . . ?
C48 C49 C50 C45 -0.9(5) . . . . ?
C50 C45 C46 C47 1.3(5) . . . . ?
C50 C45 P2 C36 -136.2(2) . . . . ?
C50 C45 P2 C51 112.0(3) . . . . ?
C50 C45 P2 Cu1 -24.6(3) . . . . ?
C51 C52 C53 C54 -0.6(6) . . . . ?
C52 C51 C56 C55 2.1(6) . . . . ?
C52 C51 P2 C36 126.8(3) . . . . ?
C52 C51 P2 C45 -118.7(3) . . . . ?
C52 C51 P2 Cu1 17.3(3) . . . . ?
C52 C53 C54 C55 3.3(6) . . . . ?
C53 C54 C55 C56 -3.3(7) . . . . ?
C54 C55 C56 C51 0.6(7) . . . . ?
C56 C51 C52 C53 -2.0(5) . . . . ?
C56 C51 P2 C36 -55.4(3) . . . . ?
C56 C51 P2 C45 59.2(3) . . . . ?
C56 C51 P2 Cu1 -164.9(3) . . . . ?
N1 C1 C2 C3 3.2(15) . . . . ?
N1 C1 N2 C7 -42.2(11) . . . . ?
N2 C1 C2 C3 -177.4(9) . . . . ?
N2 C1 N1 C5 175.7(10) . . . . ?
N2 C1 N1 Cu1 -14.9(10) . . . . ?
N2 C7 C8 C9 179.7(5) . . . . ?
N2 C7 N3 C11 -178.3(6) . . . . ?
N2 C7 N3 Cu1 4.9(9) . . . . ?
N3 C7 C8 C9 -2.8(9) . . . . ?
N3 C7 N2 C1 48.5(9) . . . . ?
O1 C9 C10 C11 176.2(4) . . . . ?
P1 C13 C14 C15 -172.2(3) . . . . ?
P1 C13 C18 C17 172.7(2) . . . . ?
P1 C19 C20 C21 175.1(3) . . . . ?
P1 C19 C24 C23 -175.9(3) . . . . ?
P1 C25 C26 C27 173.8(2) . . . . ?
P1 C25 C26 C35 -11.0(4) . . . . ?
P1 C25 C30 C29 -174.0(3) . . . . ?
P2 C36 C37 C38 -160.4(3) . . . . ?
P2 C45 C46 C47 -179.5(2) . . . . ?
P2 C45 C50 C49 -179.8(3) . . . . ?
P2 C51 C52 C53 175.9(3) . . . . ?
P2 C51 C56 C55 -175.8(3) . . . . ?
F8 C58 C9A C8A -130(3) . . . . ?
F8 C58 C9A C10A 62(4) . . . . ?
F9 C58 C9A C8A 113(3) . . . . ?
F9 C58 C9A C10A -56(4) . . . . ?
F10 C58 C9A C8A -8(4) . . . . ?
F10 C58 C9A C10A -176(3) . . . . ?
C58 C9A C10A C11A 179(3) . . . . ?
C7A C8A C9A C58 -180(3) . . . . ?
C7A C8A C9A C10A -11(6) . . . . ?
C7A N3A C11A C10A 5(8) . . . . ?
C8A C7A N3A C11A -8(10) . . . . ?
C8A C7A N2A C1A -128(6) . . . . ?
C8A C9A C10A C11A 10(7) . . . . ?
C9A C10A C11A N3A -6(7) . . . . ?
N3A C7A C8A C9A 11(8) . . . . ?
N3A C7A N2A C1A 43(8) . . . . ?
C1A C2A C3A C4A -10(13) . . . . ?
C1A C2A C3A O6 179(8) . . . . ?
C2A C1A N1A C5A 3(11) . . . . ?
C2A C1A N2A C7A 144(7) . . . . ?
C2A C3A C4A C5A 17(11) . . . . ?
C2A C3A O6 C59 -179(7) . . . . ?
C3A C4A C5A N1A -16(15) . . . . ?
C4A C3A O6 C59 12(9) . . . . ?
C4A C5A N1A C1A 5(15) . . . . ?
N1A C1A C2A C3A 0(13) . . . . ?
N1A C1A N2A C7A -34(9) . . . . ?
N2A C7A C8A C9A -179(4) . . . . ?
N2A C7A N3A C11A -178(5) . . . . ?
N2A C1A C2A C3A -178(8) . . . . ?
N2A C1A N1A C5A -178(8) . . . . ?
O6 C3A C4A C5A -173(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
