# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_tj-1
_database_code_depnum_ccdc_archive 'CCDC 2158248'
loop_
_audit_author_name
_audit_author_address
lirong
;Beijing University of technology
China
;
_audit_update_record             
;
2023-01-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H10 N4'
_chemical_formula_sum            'C13 H10 N4'
_chemical_formula_weight         222.25
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   5.4975(4)
_cell_length_b                   5.8918(4)
_cell_length_c                   32.289(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1045.84(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6523
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.44
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            9102
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.558
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                2167
_reflns_number_total             2345
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+0.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13)
;
_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
N1 N 0.8694(3) 0.0097(3) 0.30008(5) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.5609(3) 0.2819(3) 0.38557(5) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.7356(3) 1.0513(3) 0.48944(5) 0.0297(4) Uani 1 1 d . . . . .
N4 N 0.9478(3) 1.1026(3) 0.47057(5) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.8385(4) -0.1662(3) 0.27419(6) 0.0352(5) Uani 1 1 d . . . . .
H1 H 0.958753 -0.191309 0.253556 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6441(4) -0.3120(3) 0.27567(6) 0.0342(5) Uani 1 1 d . . . . .
H2 H 0.632141 -0.436414 0.257068 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4661(4) -0.2725(4) 0.30505(6) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.327850 -0.368816 0.306779 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4916(4) -0.0912(3) 0.33187(5) 0.0305(4) Uani 1 1 d . . . . .
H4A H 0.370283 -0.060474 0.352064 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6957(4) 0.0447(3) 0.32896(5) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.7348(3) 0.2390(3) 0.35742(5) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.9436(4) 0.3692(3) 0.35485(6) 0.0289(4) Uani 1 1 d . . . . .
H7 H 1.065774 0.332991 0.335116 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9734(4) 0.5516(3) 0.38106(6) 0.0296(4) Uani 1 1 d . . . . .
H8 H 1.115604 0.642687 0.379253 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7948(3) 0.6024(3) 0.41020(5) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.5939(4) 0.4582(3) 0.41113(6) 0.0295(4) Uani 1 1 d . . . . .
H10 H 0.471853 0.487003 0.431291 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8171(3) 0.7978(3) 0.43829(5) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.6559(4) 0.8671(3) 0.46955(5) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.507588 0.791829 0.475819 0.032 Uiso 1 1 calc R U . . .
C13 C 1.0024(4) 0.9560(3) 0.44014(5) 0.0280(4) Uani 1 1 d . . . . .
H13 H 1.142739 0.960239 0.423003 0.034 Uiso 1 1 calc R U . . .
H4 H 1.038(5) 1.236(5) 0.4805(7) 0.064(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.342(2) . ?
N1 C5 1.351(2) . ?
N2 C6 1.343(2) . ?
N2 C10 1.339(2) . ?
N3 N4 1.350(2) . ?
N3 C12 1.335(2) . ?
N4 C13 1.342(2) . ?
N4 H4 0.98(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C6 1.484(2) . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 C10 1.394(3) . ?
C9 C11 1.471(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(2) . ?
C11 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 117.29(18) . . ?
C10 N2 C6 117.85(17) . . ?
C12 N3 N4 104.40(16) . . ?
N3 N4 H4 117.9(15) . . ?
C13 N4 N3 112.28(16) . . ?
C13 N4 H4 129.8(16) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.06(19) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.03(18) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.18(18) . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 122.19(17) . . ?
N1 C5 C6 116.29(16) . . ?
C4 C5 C6 121.52(16) . . ?
N2 C6 C5 117.48(16) . . ?
N2 C6 C7 121.79(16) . . ?
C7 C6 C5 120.73(16) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.63(17) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.92(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 116.25(17) . . ?
C8 C9 C11 121.74(17) . . ?
C10 C9 C11 122.00(16) . . ?
N2 C10 C9 124.53(17) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C12 C11 C9 128.21(17) . . ?
C13 C11 C9 128.03(16) . . ?
C13 C11 C12 103.76(16) . . ?
N3 C12 C11 112.04(18) . . ?
N3 C12 H12 124.0 . . ?
C11 C12 H12 124.0 . . ?
N4 C13 C11 107.52(17) . . ?
N4 C13 H13 126.2 . . ?
C11 C13 H13 126.2 . . ?

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
N1 C1 C2 C3 1.5(3) . . . . ?
N1 C5 C6 N2 177.91(16) . . . . ?
N1 C5 C6 C7 -2.3(2) . . . . ?
N2 C6 C7 C8 -1.6(3) . . . . ?
N3 N4 C13 C11 0.1(2) . . . . ?
N4 N3 C12 C11 0.7(2) . . . . ?
C1 N1 C5 C4 -0.9(3) . . . . ?
C1 N1 C5 C6 179.54(17) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N1 1.5(3) . . . . ?
C3 C4 C5 C6 -178.88(18) . . . . ?
C4 C5 C6 N2 -1.7(3) . . . . ?
C4 C5 C6 C7 178.09(18) . . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
C5 C6 C7 C8 178.65(17) . . . . ?
C6 N2 C10 C9 0.9(3) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C11 -178.92(17) . . . . ?
C8 C9 C10 N2 -1.7(3) . . . . ?
C8 C9 C11 C12 -178.57(18) . . . . ?
C8 C9 C11 C13 1.2(3) . . . . ?
C9 C11 C12 N3 179.21(16) . . . . ?
C9 C11 C13 N4 -179.56(16) . . . . ?
C10 N2 C6 C5 -179.42(16) . . . . ?
C10 N2 C6 C7 0.8(3) . . . . ?
C10 C9 C11 C12 1.6(3) . . . . ?
C10 C9 C11 C13 -178.56(18) . . . . ?
C11 C9 C10 N2 178.06(17) . . . . ?
C12 N3 N4 C13 -0.5(2) . . . . ?
C12 C11 C13 N4 0.3(2) . . . . ?
C13 C11 C12 N3 -0.6(2) . . . . ?

_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_tj
_database_code_depnum_ccdc_archive 'CCDC 2158249'
loop_
_audit_author_name
_audit_author_address
lirong
;BJUT
China
;
_audit_update_record             
;
2023-01-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cu N6 O P2, B F4, C2 H3 N'
_chemical_formula_sum            'C54 H43 B Cu F4 N7 O P2'
_chemical_formula_weight         1018.24
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.148(2)
_cell_length_b                   14.447(3)
_cell_length_c                   16.185(4)
_cell_angle_alpha                95.899(7)
_cell_angle_beta                 106.846(8)
_cell_angle_gamma                95.370(7)
_cell_volume                     2460.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.977
_cell_measurement_theta_min      2.505
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1518 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.6315.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28161
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.506
_diffrn_reflns_theta_min         2.505
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7420
_reflns_number_total             9018
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.162
_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)+(0.0844P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C5(H5), C55(H55), C4(H4), C6(H6A), C7(H7), C10(H10), C11(H11),
 C13(H13), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
3.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C)
;
_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
Cu1 Cu 0.62834(4) 0.24551(3) 0.25153(2) 0.03477(16) Uani 1 1 d . . . . .
P1 P 0.70151(7) 0.39395(5) 0.23864(5) 0.0367(2) Uani 1 1 d . . . . .
P2 P 0.46849(7) 0.23598(5) 0.31095(5) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.6260(2) 0.40424(15) 0.40257(14) 0.0482(5) Uani 1 1 d . . . . .
N2 N 1.0746(3) 0.1984(3) 0.6660(2) 0.0647(9) Uani 1 1 d . . . . .
C2 C 0.9730(4) 0.1866(3) 0.5951(2) 0.0572(9) Uani 1 1 d . . . . .
H2A H 0.889677 0.197388 0.593524 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7754(2) 0.17453(16) 0.31201(14) 0.0358(5) Uani 1 1 d . . . . .
N4 N 0.6338(2) 0.15317(15) 0.14467(14) 0.0329(5) Uani 1 1 d . . . . .
C5 C 0.4295(3) 0.1495(2) -0.13362(19) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.395101 0.193192 -0.101905 0.055 Uiso 1 1 calc R U . . .
N6 N 0.3936(3) 0.1258(2) -0.22062(17) 0.0530(7) Uani 1 1 d . . . . .
N1 N 1.1800(3) 0.1776(3) 0.6479(2) 0.0734(10) Uani 1 1 d . . . . .
C55 C 1.1423(3) 0.1518(3) 0.5623(2) 0.0623(10) Uani 1 1 d . . . . .
H55 H 1.196565 0.132743 0.529829 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0121(3) 0.1562(2) 0.5252(2) 0.0507(8) Uani 1 1 d . . . . .
C4 C 0.8435(3) 0.1889(2) 0.39672(18) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.826269 0.237921 0.433753 0.049 Uiso 1 1 calc R U . . .
C1 C 0.9380(3) 0.1356(2) 0.43271(19) 0.0454(7) Uani 1 1 d . . . . .
C6 C 0.9582(3) 0.0634(2) 0.3768(2) 0.0528(8) Uani 1 1 d . . . . .
H6A H 1.020721 0.024288 0.398800 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8890(3) 0.0475(2) 0.2901(2) 0.0490(8) Uani 1 1 d . . . . .
H7 H 0.903448 -0.002015 0.252165 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7976(3) 0.1049(2) 0.25873(18) 0.0361(6) Uani 1 1 d . . . . .
C9 C 0.7255(3) 0.09690(19) 0.16530(18) 0.0347(6) Uani 1 1 d . . . . .
C10 C 0.7526(3) 0.0388(2) 0.10149(19) 0.0441(7) Uani 1 1 d . . . . .
H10 H 0.815832 -0.001422 0.117346 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6883(3) 0.0392(2) 0.0152(2) 0.0456(7) Uani 1 1 d . . . . .
H11 H 0.707660 -0.000315 -0.028510 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5950(3) 0.0970(2) -0.00820(18) 0.0353(6) Uani 1 1 d . . . . .
C13 C 0.5709(3) 0.15120(19) 0.06026(17) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.504986 0.189478 0.045928 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5252(3) 0.0985(2) -0.09956(18) 0.0379(6) Uani 1 1 d . . . . .
C15 C 0.5382(3) 0.0455(3) -0.17352(19) 0.0503(8) Uani 1 1 d . . . . .
H15 H 0.598281 0.002543 -0.170959 0.060 Uiso 1 1 calc R U . . .
N16 N 0.4584(3) 0.0614(2) -0.24669(17) 0.0577(7) Uani 1 1 d . . . . .
C17 C 0.5088(3) 0.1987(2) 0.4189(2) 0.0470(8) Uani 1 1 d . . . . .
C18 C 0.4716(4) 0.2421(3) 0.4868(2) 0.0661(10) Uani 1 1 d . . . . .
H18 H 0.424911 0.293970 0.478605 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5041(5) 0.2082(3) 0.5671(3) 0.0844(14) Uani 1 1 d . . . . .
H19 H 0.478127 0.236804 0.613529 0.101 Uiso 1 1 calc R U . . .
C20 C 0.5728(5) 0.1344(3) 0.5799(3) 0.0834(15) Uani 1 1 d . . . . .
H20 H 0.595349 0.112912 0.635215 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6093(4) 0.0915(3) 0.5133(3) 0.0728(12) Uani 1 1 d . . . . .
H21 H 0.656635 0.040086 0.522411 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5770(3) 0.1230(3) 0.4320(2) 0.0547(9) Uani 1 1 d . . . . .
H22 H 0.601613 0.092779 0.385679 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3239(3) 0.1573(2) 0.25043(19) 0.0424(7) Uani 1 1 d . . . . .
C24 C 0.2739(3) 0.0847(2) 0.2856(2) 0.0547(8) Uani 1 1 d . . . . .
H24 H 0.310168 0.077812 0.345049 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1700(4) 0.0219(3) 0.2333(3) 0.0670(11) Uani 1 1 d . . . . .
H25 H 0.137891 -0.028841 0.257164 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1144(3) 0.0327(3) 0.1485(3) 0.0675(11) Uani 1 1 d . . . . .
H26 H 0.042825 -0.009604 0.114009 0.081 Uiso 1 1 calc R U . . .
C27 C 0.1619(3) 0.1051(3) 0.1129(2) 0.0590(9) Uani 1 1 d . . . . .
H27 H 0.122852 0.112761 0.053944 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2675(3) 0.1670(2) 0.1636(2) 0.0489(8) Uani 1 1 d . . . . .
H28 H 0.301103 0.215989 0.138531 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4134(3) 0.3501(2) 0.3266(2) 0.0444(7) Uani 1 1 d . . . . .
C30 C 0.2890(3) 0.3666(3) 0.2927(2) 0.0535(8) Uani 1 1 d . . . . .
H30 H 0.224430 0.315598 0.266061 0.064 Uiso 1 1 calc R U . . .
C31 C 0.2589(4) 0.4579(3) 0.2978(3) 0.0665(10) Uani 1 1 d . . . . .
H31 H 0.173948 0.469163 0.273857 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3523(4) 0.5324(3) 0.3377(3) 0.0685(11) Uani 1 1 d . . . . .
H32 H 0.331002 0.594600 0.340692 0.082 Uiso 1 1 calc R U . . .
C33 C 0.4755(4) 0.5171(2) 0.3729(2) 0.0606(9) Uani 1 1 d . . . . .
H33 H 0.539354 0.568200 0.400959 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5051(3) 0.4265(2) 0.36702(19) 0.0462(7) Uani 1 1 d . . . . .
C35 C 0.7808(3) 0.4721(2) 0.3412(2) 0.0439(7) Uani 1 1 d . . . . .
C36 C 0.8926(3) 0.5336(2) 0.3549(2) 0.0561(9) Uani 1 1 d . . . . .
H36 H 0.931566 0.535381 0.309994 0.067 Uiso 1 1 calc R U . . .
C37 C 0.9463(4) 0.5916(3) 0.4334(3) 0.0716(12) Uani 1 1 d . . . . .
H37 H 1.021743 0.632655 0.441703 0.086 Uiso 1 1 calc R U . . .
C38 C 0.8918(4) 0.5904(3) 0.4989(3) 0.0779(13) Uani 1 1 d . . . . .
H38 H 0.928303 0.631433 0.551958 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7840(4) 0.5295(3) 0.4877(2) 0.0690(11) Uani 1 1 d . . . . .
H39 H 0.746625 0.527887 0.533454 0.083 Uiso 1 1 calc R U . . .
C40 C 0.7301(3) 0.4708(2) 0.4101(2) 0.0495(8) Uani 1 1 d . . . . .
C41 C 0.8187(3) 0.4017(2) 0.1796(2) 0.0424(7) Uani 1 1 d . . . . .
C42 C 0.8444(3) 0.4798(3) 0.1403(2) 0.0571(9) Uani 1 1 d . . . . .
H42 H 0.798310 0.531739 0.142036 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9371(4) 0.4815(3) 0.0989(3) 0.0696(11) Uani 1 1 d . . . . .
H43 H 0.956497 0.535805 0.074293 0.084 Uiso 1 1 calc R U . . .
C44 C 1.0009(4) 0.4062(3) 0.0928(3) 0.0692(11) Uani 1 1 d . . . . .
H44 H 1.063414 0.407846 0.063421 0.083 Uiso 1 1 calc R U . . .
C45 C 0.9745(4) 0.3277(3) 0.1294(3) 0.0668(10) Uani 1 1 d . . . . .
H45 H 1.017572 0.274673 0.124469 0.080 Uiso 1 1 calc R U . . .
C46 C 0.8846(3) 0.3264(2) 0.1737(2) 0.0537(8) Uani 1 1 d . . . . .
H46 H 0.868365 0.272819 0.200189 0.064 Uiso 1 1 calc R U . . .
C47 C 0.5806(3) 0.4607(2) 0.18122(19) 0.0413(7) Uani 1 1 d . . . . .
C48 C 0.4770(3) 0.4110(2) 0.1161(2) 0.0529(8) Uani 1 1 d . . . . .
H48 H 0.470449 0.344568 0.105705 0.063 Uiso 1 1 calc R U . . .
C49 C 0.3838(4) 0.4563(3) 0.0665(3) 0.0677(11) Uani 1 1 d . . . . .
H49 H 0.313872 0.421430 0.022309 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3932(4) 0.5524(3) 0.0818(3) 0.0766(12) Uani 1 1 d . . . . .
H50 H 0.330929 0.584564 0.047009 0.092 Uiso 1 1 calc R U . . .
C51 C 0.4929(4) 0.6020(3) 0.1475(3) 0.0792(13) Uani 1 1 d . . . . .
H51 H 0.496952 0.668258 0.159040 0.095 Uiso 1 1 calc R U . . .
C52 C 0.5872(4) 0.5576(2) 0.1969(3) 0.0606(9) Uani 1 1 d . . . . .
H52 H 0.656203 0.593110 0.241408 0.073 Uiso 1 1 calc R U . . .
F00B F 0.0889(3) 0.15066(18) -0.1330(2) 0.1140(11) Uani 1 1 d . . . . .
F00W F 0.0860(3) 0.2877(3) -0.0546(2) 0.1342(13) Uani 1 1 d . . . . .
F006 F 0.1890(3) 0.2789(2) -0.15155(18) 0.1007(9) Uani 1 1 d . . . . .
F008 F 0.2597(2) 0.2212(2) -0.02540(15) 0.0947(9) Uani 1 1 d . . . . .
B01U B 0.1527(4) 0.2334(3) -0.0891(3) 0.0545(10) Uani 1 1 d . . . . .
N7 N 0.8597(6) 0.2987(5) -0.2661(4) 0.141(2) Uani 1 1 d . U . A 1
C53 C 0.7928(7) 0.2472(6) -0.1396(5) 0.143(3) Uani 1 1 d . U . . .
H53A H 0.700646 0.233015 -0.155805 0.215 Uiso 1 1 calc R U . B 1
H53B H 0.821864 0.299709 -0.092155 0.215 Uiso 1 1 calc R U . B 1
H53C H 0.831605 0.191874 -0.120311 0.215 Uiso 1 1 calc R U . B 1
C54 C 0.8275(6) 0.2712(5) -0.2113(5) 0.1115(18) Uani 1 1 d . U . A 1
H6 H 0.330(4) 0.148(3) -0.258(3) 0.062(11) Uiso 1 1 d . . . . .
H2 H 1.068(5) 0.221(4) 0.717(3) 0.098(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2741(9) . ?
Cu1 P2 2.2570(9) . ?
Cu1 N3 2.071(2) . ?
Cu1 N4 2.092(2) . ?
P1 C35 1.841(3) . ?
P1 C41 1.831(3) . ?
P1 C47 1.820(3) . ?
P2 C17 1.824(3) . ?
P2 C23 1.834(3) . ?
P2 C29 1.831(3) . ?
O1 C34 1.386(4) . ?
O1 C40 1.404(4) . ?
N2 C2 1.341(4) . ?
N2 N1 1.343(5) . ?
N2 H2 0.87(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.372(5) . ?
N3 C4 1.345(3) . ?
N3 C8 1.345(4) . ?
N4 C9 1.354(3) . ?
N4 C13 1.339(3) . ?
C5 H5 0.9500 . ?
C5 N6 1.345(4) . ?
C5 C14 1.369(4) . ?
N6 N16 1.337(4) . ?
N6 H6 0.89(4) . ?
N1 C55 1.327(5) . ?
C55 H55 0.9500 . ?
C55 C3 1.411(5) . ?
C3 C1 1.469(4) . ?
C4 H4 0.9500 . ?
C4 C1 1.390(4) . ?
C1 C6 1.387(5) . ?
C6 H6A 0.9500 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 C9 1.479(4) . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 C13 1.395(4) . ?
C12 C14 1.461(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(4) . ?
C15 H15 0.9500 . ?
C15 N16 1.315(4) . ?
C17 C18 1.394(5) . ?
C17 C22 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 C28 1.391(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 C34 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C35 C36 1.409(4) . ?
C35 C40 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(5) . ?
C41 C42 1.397(5) . ?
C41 C46 1.379(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C52 1.388(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(5) . ?
C52 H52 0.9500 . ?
F00B B01U 1.347(5) . ?
F00W B01U 1.319(5) . ?
F006 B01U 1.393(5) . ?
F008 B01U 1.371(5) . ?
N7 C54 1.142(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.391(9) . ?

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
P2 Cu1 P1 114.53(3) . . ?
N3 Cu1 P1 111.00(7) . . ?
N3 Cu1 P2 112.98(7) . . ?
N3 Cu1 N4 80.15(9) . . ?
N4 Cu1 P1 109.60(7) . . ?
N4 Cu1 P2 123.59(7) . . ?
C35 P1 Cu1 116.26(10) . . ?
C41 P1 Cu1 114.89(10) . . ?
C41 P1 C35 102.74(14) . . ?
C47 P1 Cu1 114.62(10) . . ?
C47 P1 C35 102.98(14) . . ?
C47 P1 C41 103.63(14) . . ?
C17 P2 Cu1 114.77(11) . . ?
C17 P2 C23 103.19(14) . . ?
C17 P2 C29 104.32(15) . . ?
C23 P2 Cu1 117.61(10) . . ?
C29 P2 Cu1 111.56(10) . . ?
C29 P2 C23 103.95(14) . . ?
C34 O1 C40 119.0(2) . . ?
C2 N2 N1 112.9(3) . . ?
C2 N2 H2 120(3) . . ?
N1 N2 H2 127(3) . . ?
N2 C2 H2A 126.4 . . ?
N2 C2 C3 107.1(4) . . ?
C3 C2 H2A 126.4 . . ?
C4 N3 Cu1 126.9(2) . . ?
C8 N3 Cu1 113.74(17) . . ?
C8 N3 C4 119.3(2) . . ?
C9 N4 Cu1 113.07(17) . . ?
C13 N4 Cu1 128.70(19) . . ?
C13 N4 C9 117.7(2) . . ?
N6 C5 H5 126.6 . . ?
N6 C5 C14 106.8(3) . . ?
C14 C5 H5 126.6 . . ?
C5 N6 H6 124(3) . . ?
N16 N6 C5 113.2(3) . . ?
N16 N6 H6 122(2) . . ?
C55 N1 N2 104.2(3) . . ?
N1 C55 H55 124.0 . . ?
N1 C55 C3 111.9(4) . . ?
C3 C55 H55 124.0 . . ?
C2 C3 C55 103.9(3) . . ?
C2 C3 C1 128.6(3) . . ?
C55 C3 C1 127.5(3) . . ?
N3 C4 H4 118.4 . . ?
N3 C4 C1 123.2(3) . . ?
C1 C4 H4 118.4 . . ?
C4 C1 C3 120.9(3) . . ?
C6 C1 C3 122.6(3) . . ?
C6 C1 C4 116.6(3) . . ?
C1 C6 H6A 119.5 . . ?
C7 C6 C1 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 121.0(3) . . ?
N3 C8 C9 116.6(2) . . ?
C7 C8 C9 122.3(3) . . ?
N4 C9 C8 116.0(2) . . ?
N4 C9 C10 121.2(2) . . ?
C10 C9 C8 122.7(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 116.1(3) . . ?
C11 C12 C14 121.1(3) . . ?
C13 C12 C14 122.8(3) . . ?
N4 C13 C12 124.8(3) . . ?
N4 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C5 C14 C12 128.6(3) . . ?
C5 C14 C15 103.4(3) . . ?
C15 C14 C12 128.0(3) . . ?
C14 C15 H15 123.5 . . ?
N16 C15 C14 113.0(3) . . ?
N16 C15 H15 123.5 . . ?
C15 N16 N6 103.6(3) . . ?
C18 C17 P2 122.4(3) . . ?
C22 C17 P2 117.8(3) . . ?
C22 C17 C18 119.8(3) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.9(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 P2 122.9(2) . . ?
C24 C23 C28 118.9(3) . . ?
C28 C23 P2 118.1(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P2 124.1(2) . . ?
C30 C29 C34 118.4(3) . . ?
C34 C29 P2 117.2(2) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
O1 C34 C29 115.1(3) . . ?
C33 C34 O1 123.0(3) . . ?
C33 C34 C29 121.8(3) . . ?
C36 C35 P1 123.6(3) . . ?
C40 C35 P1 119.3(2) . . ?
C40 C35 C36 117.1(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 O1 119.1(3) . . ?
C39 C40 O1 119.1(3) . . ?
C39 C40 C35 121.7(3) . . ?
C42 C41 P1 123.3(3) . . ?
C46 C41 P1 118.1(2) . . ?
C46 C41 C42 118.6(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.9(3) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 P1 117.5(2) . . ?
C52 C47 P1 124.0(3) . . ?
C52 C47 C48 118.5(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(4) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.3(4) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 H52 120.2 . . ?
C51 C52 C47 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
F00B B01U F006 104.4(3) . . ?
F00B B01U F008 111.5(3) . . ?
F00W B01U F00B 115.0(4) . . ?
F00W B01U F006 108.2(4) . . ?
F00W B01U F008 109.2(4) . . ?
F008 B01U F006 108.3(3) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N7 C54 C53 174.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C35 C36 137.6(3) . . . . ?
Cu1 P1 C35 C40 -41.7(3) . . . . ?
Cu1 P1 C41 C42 158.4(3) . . . . ?
Cu1 P1 C41 C46 -21.4(3) . . . . ?
Cu1 P1 C47 C48 -31.2(3) . . . . ?
Cu1 P1 C47 C52 150.5(3) . . . . ?
Cu1 P2 C17 C18 136.1(3) . . . . ?
Cu1 P2 C17 C22 -45.1(3) . . . . ?
Cu1 P2 C23 C24 123.1(3) . . . . ?
Cu1 P2 C23 C28 -52.2(3) . . . . ?
Cu1 P2 C29 C30 124.3(3) . . . . ?
Cu1 P2 C29 C34 -48.6(3) . . . . ?
Cu1 N3 C4 C1 177.6(2) . . . . ?
Cu1 N3 C8 C7 -176.8(2) . . . . ?
Cu1 N3 C8 C9 6.6(3) . . . . ?
Cu1 N4 C9 C8 4.6(3) . . . . ?
Cu1 N4 C9 C10 -172.7(2) . . . . ?
Cu1 N4 C13 C12 169.1(2) . . . . ?
P1 C35 C36 C37 179.0(3) . . . . ?
P1 C35 C40 O1 5.5(4) . . . . ?
P1 C35 C40 C39 -178.4(3) . . . . ?
P1 C41 C42 C43 178.2(3) . . . . ?
P1 C41 C46 C45 179.7(3) . . . . ?
P1 C47 C48 C49 -177.0(3) . . . . ?
P1 C47 C52 C51 177.5(3) . . . . ?
P2 C17 C18 C19 178.7(3) . . . . ?
P2 C17 C22 C21 -179.5(3) . . . . ?
P2 C23 C24 C25 -174.1(3) . . . . ?
P2 C23 C28 C27 175.9(3) . . . . ?
P2 C29 C30 C31 -171.3(3) . . . . ?
P2 C29 C34 O1 -9.4(4) . . . . ?
P2 C29 C34 C33 172.4(3) . . . . ?
N2 C2 C3 C55 0.0(4) . . . . ?
N2 C2 C3 C1 -178.2(3) . . . . ?
N2 N1 C55 C3 0.1(5) . . . . ?
C2 N2 N1 C55 -0.1(5) . . . . ?
C2 C3 C1 C4 36.1(5) . . . . ?
C2 C3 C1 C6 -144.3(4) . . . . ?
N3 C4 C1 C3 178.1(3) . . . . ?
N3 C4 C1 C6 -1.5(5) . . . . ?
N3 C8 C9 N4 -7.6(4) . . . . ?
N3 C8 C9 C10 169.6(3) . . . . ?
N4 C9 C10 C11 1.7(5) . . . . ?
C5 N6 N16 C15 -0.7(4) . . . . ?
C5 C14 C15 N16 -0.1(4) . . . . ?
N6 C5 C14 C12 -178.7(3) . . . . ?
N6 C5 C14 C15 -0.3(3) . . . . ?
N1 N2 C2 C3 0.0(5) . . . . ?
N1 C55 C3 C2 -0.1(5) . . . . ?
N1 C55 C3 C1 178.2(3) . . . . ?
C55 C3 C1 C4 -141.7(4) . . . . ?
C55 C3 C1 C6 37.8(5) . . . . ?
C3 C1 C6 C7 -178.4(3) . . . . ?
C4 N3 C8 C7 0.5(4) . . . . ?
C4 N3 C8 C9 -176.0(2) . . . . ?
C4 C1 C6 C7 1.2(5) . . . . ?
C1 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 N3 -0.8(5) . . . . ?
C6 C7 C8 C9 175.6(3) . . . . ?
C7 C8 C9 N4 175.9(3) . . . . ?
C7 C8 C9 C10 -6.9(4) . . . . ?
C8 N3 C4 C1 0.6(4) . . . . ?
C8 C9 C10 C11 -175.4(3) . . . . ?
C9 N4 C13 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C14 -179.9(3) . . . . ?
C11 C12 C13 N4 2.5(4) . . . . ?
C11 C12 C14 C5 178.6(3) . . . . ?
C11 C12 C14 C15 0.6(5) . . . . ?
C12 C14 C15 N16 178.2(3) . . . . ?
C13 N4 C9 C8 176.7(2) . . . . ?
C13 N4 C9 C10 -0.6(4) . . . . ?
C13 C12 C14 C5 0.0(5) . . . . ?
C13 C12 C14 C15 -177.9(3) . . . . ?
C14 C5 N6 N16 0.7(4) . . . . ?
C14 C12 C13 N4 -178.9(3) . . . . ?
C14 C15 N16 N6 0.5(4) . . . . ?
C17 P2 C23 C24 -4.4(3) . . . . ?
C17 P2 C23 C28 -179.6(3) . . . . ?
C17 P2 C29 C30 -111.2(3) . . . . ?
C17 P2 C29 C34 75.8(3) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C17 0.6(6) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C23 P2 C17 C18 -94.7(3) . . . . ?
C23 P2 C17 C22 84.1(3) . . . . ?
C23 P2 C29 C30 -3.4(3) . . . . ?
C23 P2 C29 C34 -176.3(2) . . . . ?
C23 C24 C25 C26 -2.1(6) . . . . ?
C24 C23 C28 C27 0.5(5) . . . . ?
C24 C25 C26 C27 1.3(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
C29 P2 C17 C18 13.7(3) . . . . ?
C29 P2 C17 C22 -167.5(2) . . . . ?
C29 P2 C23 C24 -113.0(3) . . . . ?
C29 P2 C23 C28 71.7(3) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C29 C34 O1 177.3(3) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 O1 -178.3(3) . . . . ?
C32 C33 C34 C29 -0.2(5) . . . . ?
C34 O1 C40 C35 -89.1(4) . . . . ?
C34 O1 C40 C39 94.7(4) . . . . ?
C34 C29 C30 C31 1.5(5) . . . . ?
C35 P1 C41 C42 -74.3(3) . . . . ?
C35 P1 C41 C46 105.8(3) . . . . ?
C35 P1 C47 C48 -158.4(3) . . . . ?
C35 P1 C47 C52 23.3(3) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C35 C40 O1 -173.8(3) . . . . ?
C36 C35 C40 C39 2.2(5) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 O1 175.1(4) . . . . ?
C38 C39 C40 C35 -1.0(6) . . . . ?
C40 O1 C34 C29 152.7(3) . . . . ?
C40 O1 C34 C33 -29.0(4) . . . . ?
C40 C35 C36 C37 -1.7(5) . . . . ?
C41 P1 C35 C36 11.2(3) . . . . ?
C41 P1 C35 C40 -168.0(3) . . . . ?
C41 P1 C47 C48 94.8(3) . . . . ?
C41 P1 C47 C52 -83.5(3) . . . . ?
C41 C42 C43 C44 2.5(6) . . . . ?
C42 C41 C46 C45 -0.2(5) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C44 C45 C46 C41 1.7(6) . . . . ?
C46 C41 C42 C43 -1.9(5) . . . . ?
C47 P1 C35 C36 -96.2(3) . . . . ?
C47 P1 C35 C40 84.5(3) . . . . ?
C47 P1 C41 C42 32.6(3) . . . . ?
C47 P1 C41 C46 -147.2(3) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C48 C47 C52 C51 -0.8(6) . . . . ?
C48 C49 C50 C51 -1.8(7) . . . . ?
C49 C50 C51 C52 2.4(8) . . . . ?
C50 C51 C52 C47 -1.1(7) . . . . ?
C52 C47 C48 C49 1.5(5) . . . . ?

_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_tj_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2158251'
loop_
_audit_author_name
_audit_author_address
' lirong'
;BJUT
China
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cu N6 O P2, B F4, C2 H3 N'
_chemical_formula_sum            'C54 H43 B Cu F4 N7 O P2'
_chemical_formula_weight         1018.24
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5294(10)
_cell_length_b                   12.5413(12)
_cell_length_c                   22.969(2)
_cell_angle_alpha                87.336(4)
_cell_angle_beta                 77.073(4)
_cell_angle_gamma                69.958(4)
_cell_volume                     3039.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.30
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.8021.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.823
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9911
_reflns_number_total             13845
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         13845
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F2 = B1-F3 = B1-F4 = B1-F1
 1.42 with sigma of 0.02
 N7-C54
 1.14 with sigma of 0.02
 C54-N7
 1.137 with sigma of 0.01
 C54-C53
 1.456 with sigma of 0.01
 C53-N7
 2.593 with sigma of 0.02
 C55-N8
 2.593 with sigma of 0.02
 N8-C56
 1.14 with sigma of 0.02
 C56-N8
 1.137 with sigma of 0.01
 C56-C55
 1.456 with sigma of 0.01
 B2-F8 = B2-F5 = B2-F7 = B2-F6
 1.42 with sigma of 0.02
 N8-C55
 2.59 with sigma of 0.04
 N7-C53
 2.59 with sigma of 0.04
 B1-F2 \\sim B1-F3 \\sim B1-F4 \\sim B1-F1
 with sigma of 0.02
 F2-F3 \\sim F3-F4 \\sim F4-F1 \\sim F1-F2 \\sim F3-F1 \\sim F2-F4
 with sigma of 0.04
 B2-F8 \\sim B2-F5 \\sim B2-F7 \\sim B2-F6
 with sigma of 0.02
 F8-F5 \\sim F5-F7 \\sim F7-F6 \\sim F6-F8 \\sim F5-F6 \\sim F8-F7
 with sigma of 0.04
3. Rigid bond restraints
 C22, C21, C20, C19, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N8 \\sim C55 \\sim C56: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N7 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim B1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
F5 \\sim F6 \\sim F7 \\sim F8 \\sim B2: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N8, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, F4, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5, F6, F7, F8, B2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(B2)=Sof(N8)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C56)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=Sof(N7)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
7.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.47616(4) 0.71798(3) 0.71318(2) 0.04015(13) Uani 1 1 d . . . . .
P1 P 0.48663(6) 0.63270(6) 0.62642(3) 0.03838(16) Uani 1 1 d . . . . .
P2 P 0.62627(7) 0.79602(6) 0.70422(3) 0.04220(17) Uani 1 1 d . . . . .
O1 O 0.75332(17) 0.57309(15) 0.64733(8) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.4861(2) 0.59361(19) 0.77529(10) 0.0424(5) Uani 1 1 d . . . . .
N2 N 0.2961(2) 0.77799(19) 0.76446(11) 0.0444(5) Uani 1 1 d . . . . .
N3 N -0.2698(3) 0.9577(2) 0.92104(14) 0.0699(9) Uani 1 1 d . . . . .
H3 H -0.347517 1.006493 0.926233 0.084 Uiso 1 1 calc R U . . .
N4 N -0.2325(3) 0.8715(2) 0.95687(14) 0.0702(9) Uani 1 1 d . . . . .
N5 N 0.3876(3) 0.2124(2) 0.95376(14) 0.0678(9) Uani 1 1 d . . . . .
H5 H 0.337795 0.187501 0.981508 0.081 Uiso 1 1 calc R U . . .
N6 N 0.5078(3) 0.1520(3) 0.92919(16) 0.0826(11) Uani 1 1 d . . . . .
C1 C 0.2041(3) 0.8754(3) 0.75926(15) 0.0549(8) Uani 1 1 d . . . . .
H1 H 0.221881 0.924407 0.728393 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0856(3) 0.9086(3) 0.79595(15) 0.0562(8) Uani 1 1 d . . . . .
H2 H 0.023849 0.978980 0.790293 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0560(3) 0.8385(2) 0.84178(14) 0.0510(7) Uani 1 1 d . . . . .
C4 C 0.1517(3) 0.7369(2) 0.84720(13) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.136109 0.686498 0.877679 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2694(2) 0.7089(2) 0.80847(12) 0.0411(6) Uani 1 1 d . . . . .
C6 C 0.3746(2) 0.6016(2) 0.81243(12) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.3601(3) 0.5158(2) 0.84972(12) 0.0449(6) Uani 1 1 d . . . . .
H7 H 0.279979 0.523738 0.875008 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4633(3) 0.4174(2) 0.85020(13) 0.0459(6) Uani 1 1 d . . . . .
C9 C 0.5788(3) 0.4118(2) 0.81253(14) 0.0506(7) Uani 1 1 d . . . . .
H9 H 0.652104 0.346661 0.811807 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5857(3) 0.5001(2) 0.77690(13) 0.0465(6) Uani 1 1 d . . . . .
H10 H 0.665212 0.495152 0.751917 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1747(3) 0.9603(3) 0.87660(17) 0.0668(10) Uani 1 1 d . . . . .
H11 H -0.179340 1.014966 0.846373 0.080 Uiso 1 1 calc R U . . .
C12 C -0.0693(3) 0.8713(3) 0.88166(15) 0.0552(8) Uani 1 1 d . . . . .
C13 C -0.1108(3) 0.8185(3) 0.93237(17) 0.0678(10) Uani 1 1 d . . . . .
H13 H -0.058531 0.752296 0.947797 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3528(3) 0.3152(3) 0.93084(16) 0.0626(9) Uani 1 1 d . . . . .
H14 H 0.272055 0.372698 0.941874 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4547(3) 0.3235(3) 0.88825(14) 0.0530(8) Uani 1 1 d . . . . .
C16 C 0.5482(3) 0.2190(3) 0.88987(18) 0.0807(13) Uani 1 1 d . . . . .
H16 H 0.631486 0.198064 0.865594 0.097 Uiso 1 1 calc R U . . .
C17 C 0.7328(3) 0.7352(3) 0.75426(14) 0.0534(7) Uani 1 1 d . . . . .
C18 C 0.6781(4) 0.7209(4) 0.81288(16) 0.0752(10) Uani 1 1 d . U . . .
H18 H 0.588634 0.744891 0.825893 0.090 Uiso 1 1 calc R U . . .
C19 C 0.7549(6) 0.6712(5) 0.8526(2) 0.1030(15) Uani 1 1 d . U . . .
H19 H 0.717442 0.661544 0.892876 0.124 Uiso 1 1 calc R U . . .
C20 C 0.8844(6) 0.6360(5) 0.8341(2) 0.1149(18) Uani 1 1 d . U . . .
H20 H 0.935906 0.602807 0.861665 0.138 Uiso 1 1 calc R U . . .
C21 C 0.9395(5) 0.6486(5) 0.7762(2) 0.1018(15) Uani 1 1 d . U . . .
H21 H 1.029065 0.623127 0.763217 0.122 Uiso 1 1 calc R U . . .
C22 C 0.8634(4) 0.6986(4) 0.73703(18) 0.0725(10) Uani 1 1 d . U . . .
H22 H 0.901793 0.708172 0.696940 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5885(4) 0.9482(3) 0.71306(15) 0.0595(8) Uani 1 1 d . . . . .
C24 C 0.6711(5) 0.9954(4) 0.7292(2) 0.0896(14) Uani 1 1 d . . . . .
H24 H 0.747544 0.947076 0.738898 0.108 Uiso 1 1 calc R U . . .
C25 C 0.6420(8) 1.1115(5) 0.7313(3) 0.122(2) Uani 1 1 d . . . . .
H25 H 0.699170 1.143446 0.741131 0.146 Uiso 1 1 calc R U . . .
C26 C 0.5302(9) 1.1802(5) 0.7189(3) 0.130(3) Uani 1 1 d . . . . .
H26 H 0.510227 1.260193 0.720888 0.156 Uiso 1 1 calc R U . . .
C27 C 0.4458(6) 1.1374(4) 0.7037(2) 0.1013(17) Uani 1 1 d . . . . .
H27 H 0.367999 1.186767 0.695800 0.122 Uiso 1 1 calc R U . . .
C28 C 0.4768(4) 1.0197(3) 0.70012(18) 0.0752(11) Uani 1 1 d . . . . .
H28 H 0.420464 0.988523 0.688685 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7302(2) 0.7657(2) 0.62970(12) 0.0405(6) Uani 1 1 d . . . . .
C30 C 0.7543(3) 0.8480(3) 0.59151(14) 0.0499(7) Uani 1 1 d . . . . .
H30 H 0.721972 0.925250 0.605076 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8253(3) 0.8188(3) 0.53359(14) 0.0560(8) Uani 1 1 d . . . . .
H31 H 0.841814 0.876062 0.507982 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8716(3) 0.7083(3) 0.51308(14) 0.0547(7) Uani 1 1 d . . . . .
H32 H 0.919294 0.689320 0.473218 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8494(3) 0.6239(3) 0.55017(13) 0.0474(7) Uani 1 1 d . . . . .
H33 H 0.881854 0.546973 0.536172 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7792(2) 0.6534(2) 0.60792(12) 0.0386(5) Uani 1 1 d . . . . .
C35 C 0.7340(2) 0.4827(2) 0.62304(12) 0.0400(5) Uani 1 1 d . . . . .
C36 C 0.8305(3) 0.3777(2) 0.61695(15) 0.0506(7) Uani 1 1 d . . . . .
H36 H 0.907475 0.369180 0.628266 0.061 Uiso 1 1 calc R U . . .
C37 C 0.8124(3) 0.2867(3) 0.59429(17) 0.0591(8) Uani 1 1 d . . . . .
H37 H 0.877799 0.214715 0.589827 0.071 Uiso 1 1 calc R U . . .
C38 C 0.7014(3) 0.2979(3) 0.57796(16) 0.0565(8) Uani 1 1 d . . . . .
H38 H 0.690772 0.234511 0.561689 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6047(3) 0.4028(2) 0.58540(14) 0.0492(7) Uani 1 1 d . . . . .
H39 H 0.527588 0.409772 0.574620 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6180(2) 0.4981(2) 0.60830(12) 0.0393(5) Uani 1 1 d . . . . .
C41 C 0.3504(3) 0.5895(2) 0.62446(15) 0.0468(6) Uani 1 1 d . . . . .
C42 C 0.3171(3) 0.5198(3) 0.66890(17) 0.0580(8) Uani 1 1 d . . . . .
H42 H 0.364029 0.495861 0.699132 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2145(4) 0.4851(3) 0.6690(2) 0.0751(11) Uani 1 1 d . . . . .
H43 H 0.192425 0.436538 0.699067 0.090 Uiso 1 1 calc R U . . .
C44 C 0.1449(4) 0.5204(4) 0.6259(2) 0.0808(12) Uani 1 1 d . . . . .
H44 H 0.074619 0.496908 0.626338 0.097 Uiso 1 1 calc R U . . .
C45 C 0.1774(3) 0.5897(3) 0.5823(2) 0.0751(11) Uani 1 1 d . . . . .
H45 H 0.129553 0.613939 0.552462 0.090 Uiso 1 1 calc R U . . .
C46 C 0.2802(3) 0.6251(3) 0.58134(18) 0.0609(8) Uani 1 1 d . . . . .
H46 H 0.301757 0.673578 0.551058 0.073 Uiso 1 1 calc R U . . .
C47 C 0.4982(3) 0.7181(2) 0.56063(13) 0.0415(6) Uani 1 1 d . . . . .
C48 C 0.4185(3) 0.8321(2) 0.56778(16) 0.0515(7) Uani 1 1 d . . . . .
H48 H 0.364820 0.861180 0.605520 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4192(4) 0.9016(3) 0.51916(17) 0.0604(8) Uani 1 1 d . . . . .
H49 H 0.363798 0.978335 0.523447 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4984(4) 0.8614(3) 0.46521(17) 0.0655(10) Uani 1 1 d . . . . .
H50 H 0.497918 0.910090 0.432270 0.079 Uiso 1 1 calc R U . . .
C51 C 0.5794(4) 0.7498(3) 0.45832(15) 0.0592(8) Uani 1 1 d . . . . .
H51 H 0.636305 0.722561 0.421027 0.071 Uiso 1 1 calc R U . . .
C52 C 0.5775(3) 0.6778(3) 0.50585(13) 0.0469(6) Uani 1 1 d . . . . .
H52 H 0.631019 0.600539 0.500710 0.056 Uiso 1 1 calc R U . . .
F1 F 0.0240(8) 1.1366(7) 0.6921(4) 0.156(3) Uani 0.515(3) 1 d D U P A 1
F2 F 0.1317(7) 1.2571(5) 0.6581(4) 0.138(3) Uani 0.515(3) 1 d D U P A 1
F3 F 0.1000(11) 1.1477(9) 0.6034(4) 0.173(4) Uani 0.515(3) 1 d D U P A 1
F4 F 0.2357(7) 1.0666(6) 0.6513(5) 0.155(3) Uani 0.515(3) 1 d D U P A 1
B1 B 0.1289(7) 1.1544(6) 0.6588(4) 0.069(2) Uani 0.515(3) 1 d D U P A 1
F5 F -0.0692(12) 0.4723(11) 1.0427(5) 0.146(3) Uani 0.485(3) 1 d D U P A 2
F6 F 0.1088(7) 0.4522(8) 1.0263(4) 0.195(5) Uani 0.485(3) 1 d D U P A 2
F7 F 0.030(2) 0.5454(11) 0.9572(6) 0.267(10) Uani 0.485(3) 1 d D U P A 2
F8 F -0.0373(7) 0.6338(6) 1.0413(3) 0.136(3) Uani 0.485(3) 1 d D U P A 2
B2 B 0.0068(10) 0.5314(8) 1.0158(5) 0.101(3) Uani 0.485(3) 1 d D U P A 2
N7 N 0.0624(12) 0.9471(10) 0.5086(5) 0.137(4) Uani 0.515(3) 1 d D U P A 1
C53 C 0.0382(15) 0.9077(13) 0.6219(6) 0.099(4) Uani 0.515(3) 1 d D U P A 1
H53A H 0.007935 0.843350 0.630711 0.148 Uiso 0.515(3) 1 calc R U P A 1
H53B H -0.022063 0.974745 0.645612 0.148 Uiso 0.515(3) 1 calc R U P A 1
H53C H 0.121095 0.889082 0.631832 0.148 Uiso 0.515(3) 1 calc R U P A 1
C54 C 0.0496(11) 0.9313(9) 0.5587(5) 0.102(3) Uani 0.515(3) 1 d D U P A 1
N8 N 0.1474(17) 1.0767(13) 0.6281(7) 0.146(5) Uani 0.485(3) 1 d D U P A 2
C55 C 0.010(2) 0.9501(18) 0.6268(12) 0.167(10) Uani 0.485(3) 1 d D U P A 2
H55A H 0.062980 0.883113 0.601136 0.251 Uiso 0.485(3) 1 calc R U P A 2
H55B H -0.064450 0.991144 0.610820 0.251 Uiso 0.485(3) 1 calc R U P A 2
H55C H -0.016917 0.926281 0.667325 0.251 Uiso 0.485(3) 1 calc R U P A 2
C56 C 0.0828(12) 1.0244(15) 0.6286(7) 0.123(5) Uani 0.485(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2653(8) . ?
Cu1 P2 2.2312(8) . ?
Cu1 N1 2.055(2) . ?
Cu1 N2 2.045(2) . ?
P1 C40 1.830(3) . ?
P1 C41 1.839(3) . ?
P1 C47 1.818(3) . ?
P2 C17 1.822(3) . ?
P2 C23 1.816(3) . ?
P2 C29 1.828(3) . ?
O1 C34 1.387(3) . ?
O1 C35 1.391(3) . ?
N1 C6 1.349(3) . ?
N1 C10 1.337(3) . ?
N2 C1 1.337(4) . ?
N2 C5 1.353(3) . ?
N3 H3 0.8800 . ?
N3 N4 1.337(4) . ?
N3 C11 1.329(4) . ?
N4 C13 1.330(4) . ?
N5 H5 0.8800 . ?
N5 N6 1.335(4) . ?
N5 C14 1.333(4) . ?
N6 C16 1.322(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(4) . ?
C3 C4 1.392(4) . ?
C3 C12 1.460(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.486(3) . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 C9 1.398(4) . ?
C8 C15 1.452(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.363(4) . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C22 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(6) . ?
C23 C28 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C34 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C35 C36 1.390(4) . ?
C35 C40 1.400(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(4) . ?
C47 C52 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.364(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9500 . ?
F1 B1 1.362(8) . ?
F2 B1 1.299(8) . ?
F3 B1 1.397(9) . ?
F4 B1 1.323(8) . ?
F5 F7 0.43(3) 2_567 ?
F5 B2 1.369(19) 2_567 ?
F5 B2 1.364(10) . ?
F6 F7 1.55(2) 2_567 ?
F6 B2 1.767(17) 2_567 ?
F6 B2 1.317(10) . ?
F7 B2 1.27(2) 2_567 ?
F7 B2 1.326(10) . ?
F8 B2 1.319(9) . ?
B2 B2 1.17(2) 2_567 ?
N7 N7 1.70(3) 2_576 ?
N7 C54 1.144(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.453(9) . ?
N8 C56 1.147(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.457(9) . ?

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
P2 Cu1 P1 111.82(3) . . ?
N1 Cu1 P1 105.01(7) . . ?
N1 Cu1 P2 114.23(7) . . ?
N2 Cu1 P1 112.63(8) . . ?
N2 Cu1 P2 127.08(8) . . ?
N2 Cu1 N1 79.86(9) . . ?
C40 P1 Cu1 113.97(9) . . ?
C40 P1 C41 101.53(12) . . ?
C41 P1 Cu1 115.37(10) . . ?
C47 P1 Cu1 115.21(9) . . ?
C47 P1 C40 106.14(13) . . ?
C47 P1 C41 103.08(13) . . ?
C17 P2 Cu1 112.42(11) . . ?
C17 P2 C29 103.91(14) . . ?
C23 P2 Cu1 121.99(13) . . ?
C23 P2 C17 104.01(16) . . ?
C23 P2 C29 101.99(14) . . ?
C29 P2 Cu1 110.65(9) . . ?
C34 O1 C35 116.7(2) . . ?
C6 N1 Cu1 114.75(17) . . ?
C10 N1 Cu1 126.64(19) . . ?
C10 N1 C6 117.9(2) . . ?
C1 N2 Cu1 127.83(19) . . ?
C1 N2 C5 117.5(2) . . ?
C5 N2 Cu1 114.63(17) . . ?
N4 N3 H3 124.3 . . ?
C11 N3 H3 124.3 . . ?
C11 N3 N4 111.4(3) . . ?
C13 N4 N3 104.6(3) . . ?
N6 N5 H5 124.4 . . ?
C14 N5 H5 124.4 . . ?
C14 N5 N6 111.3(3) . . ?
C16 N6 N5 105.4(3) . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C2 123.7(3) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C12 121.1(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 C12 122.2(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
N2 C5 C4 121.9(2) . . ?
N2 C5 C6 115.5(2) . . ?
C4 C5 C6 122.5(2) . . ?
N1 C6 C5 114.5(2) . . ?
N1 C6 C7 122.2(2) . . ?
C7 C6 C5 123.3(2) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C15 122.6(3) . . ?
C9 C8 C15 120.1(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
N1 C10 C9 123.3(3) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 H11 125.7 . . ?
N3 C11 C12 108.5(3) . . ?
C12 C11 H11 125.7 . . ?
C11 C12 C3 127.7(3) . . ?
C11 C12 C13 103.5(3) . . ?
C13 C12 C3 128.7(3) . . ?
N4 C13 C12 111.9(3) . . ?
N4 C13 H13 124.0 . . ?
C12 C13 H13 124.0 . . ?
N5 C14 H14 126.0 . . ?
N5 C14 C15 108.0(3) . . ?
C15 C14 H14 126.0 . . ?
C14 C15 C8 129.0(3) . . ?
C14 C15 C16 103.2(3) . . ?
C16 C15 C8 127.7(3) . . ?
N6 C16 C15 112.0(3) . . ?
N6 C16 H16 124.0 . . ?
C15 C16 H16 124.0 . . ?
C18 C17 P2 117.1(3) . . ?
C22 C17 P2 124.5(3) . . ?
C22 C17 C18 118.3(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(5) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C24 C23 P2 122.6(3) . . ?
C28 C23 P2 118.3(3) . . ?
C28 C23 C24 119.0(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(5) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(5) . . ?
C28 C27 H27 120.7 . . ?
C23 C28 C27 120.6(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P2 124.2(2) . . ?
C30 C29 C34 117.8(3) . . ?
C34 C29 P2 117.8(2) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
O1 C34 C29 116.3(2) . . ?
C33 C34 O1 121.8(3) . . ?
C33 C34 C29 121.8(3) . . ?
O1 C35 C40 119.9(2) . . ?
C36 C35 O1 117.7(2) . . ?
C36 C35 C40 122.3(3) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 P1 120.6(2) . . ?
C39 C40 P1 122.5(2) . . ?
C39 C40 C35 116.5(2) . . ?
C42 C41 P1 117.9(2) . . ?
C46 C41 P1 122.5(2) . . ?
C46 C41 C42 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.9(4) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 P1 115.8(2) . . ?
C52 C47 P1 124.6(2) . . ?
C52 C47 C48 119.6(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.2(3) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
F1 B1 F3 95.8(8) . . ?
F2 B1 F1 117.6(7) . . ?
F2 B1 F3 100.5(7) . . ?
F2 B1 F4 120.0(8) . . ?
F4 B1 F1 116.1(7) . . ?
F4 B1 F3 98.8(8) . . ?
F7 F5 B2 68(3) 2_567 . ?
F5 F7 B2 86(3) 2_567 . ?
B2 F7 B2 53.4(10) 2_567 . ?
F6 B2 F5 92.1(9) . . ?
F6 B2 F7 105.9(9) . . ?
F6 B2 F8 122.3(10) . . ?
F7 B2 F5 18.3(11) 2_567 . ?
F7 B2 F5 122.2(13) . . ?
F7 B2 F6 73.8(10) 2_567 . ?
F7 B2 F7 126.6(10) 2_567 . ?
F7 B2 F8 118.3(13) 2_567 . ?
F8 B2 F5 108.4(9) . . ?
F8 B2 F7 106.7(10) . . ?
B2 B2 F5 64.9(12) 2_567 . ?
B2 B2 F6 90.5(12) 2_567 . ?
B2 B2 F7 60.6(13) 2_567 . ?
B2 B2 F8 147.2(15) 2_567 . ?
C54 N7 N7 112.9(15) . 2_576 ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N7 C54 C53 177.7(16) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
N8 C56 C55 175(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
Cu1 P1 C40 C35 -34.9(2) . . . . ?
Cu1 P1 C40 C39 138.2(2) . . . . ?
Cu1 P1 C41 C42 -54.9(3) . . . . ?
Cu1 P1 C41 C46 124.1(3) . . . . ?
Cu1 P1 C47 C48 -43.1(2) . . . . ?
Cu1 P1 C47 C52 137.4(2) . . . . ?
Cu1 P2 C17 C18 -45.4(3) . . . . ?
Cu1 P2 C17 C22 131.8(3) . . . . ?
Cu1 P2 C23 C24 156.1(3) . . . . ?
Cu1 P2 C23 C28 -27.4(3) . . . . ?
Cu1 P2 C29 C30 124.8(2) . . . . ?
Cu1 P2 C29 C34 -49.2(2) . . . . ?
Cu1 N1 C6 C5 -9.7(3) . . . . ?
Cu1 N1 C6 C7 168.9(2) . . . . ?
Cu1 N1 C10 C9 -167.7(2) . . . . ?
Cu1 N2 C1 C2 180.0(3) . . . . ?
Cu1 N2 C5 C4 180.0(2) . . . . ?
Cu1 N2 C5 C6 0.2(3) . . . . ?
P1 C41 C42 C43 -180.0(3) . . . . ?
P1 C41 C46 C45 -179.8(3) . . . . ?
P1 C47 C48 C49 -178.1(2) . . . . ?
P1 C47 C52 C51 -180.0(2) . . . . ?
P2 C17 C18 C19 177.8(4) . . . . ?
P2 C17 C22 C21 -177.0(4) . . . . ?
P2 C23 C24 C25 175.4(4) . . . . ?
P2 C23 C28 C27 -177.2(3) . . . . ?
P2 C29 C30 C31 -174.2(2) . . . . ?
P2 C29 C34 O1 -5.6(3) . . . . ?
P2 C29 C34 C33 174.2(2) . . . . ?
O1 C35 C36 C37 178.6(3) . . . . ?
O1 C35 C40 P1 -5.2(4) . . . . ?
O1 C35 C40 C39 -178.6(3) . . . . ?
N1 C6 C7 C8 0.8(5) . . . . ?
N2 C1 C2 C3 -0.2(6) . . . . ?
N2 C5 C6 N1 6.3(4) . . . . ?
N2 C5 C6 C7 -172.2(3) . . . . ?
N3 N4 C13 C12 1.0(5) . . . . ?
N3 C11 C12 C3 177.9(4) . . . . ?
N3 C11 C12 C13 -0.5(5) . . . . ?
N4 N3 C11 C12 1.2(5) . . . . ?
N5 N6 C16 C15 -0.2(6) . . . . ?
N5 C14 C15 C8 178.7(4) . . . . ?
N5 C14 C15 C16 -0.8(5) . . . . ?
N6 N5 C14 C15 0.7(5) . . . . ?
C1 N2 C5 C4 -0.2(5) . . . . ?
C1 N2 C5 C6 180.0(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C12 180.0(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C12 C11 9.0(6) . . . . ?
C2 C3 C12 C13 -173.0(4) . . . . ?
C3 C4 C5 N2 0.2(5) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C3 C12 C13 N4 -178.7(4) . . . . ?
C4 C3 C12 C11 -171.1(4) . . . . ?
C4 C3 C12 C13 6.9(6) . . . . ?
C4 C5 C6 N1 -173.5(3) . . . . ?
C4 C5 C6 C7 8.0(5) . . . . ?
C5 N2 C1 C2 0.3(5) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C6 N1 C10 C9 2.3(5) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C6 C7 C8 C15 -179.8(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C15 C14 -3.8(6) . . . . ?
C7 C8 C15 C16 175.6(4) . . . . ?
C8 C9 C10 N1 -0.7(5) . . . . ?
C8 C15 C16 N6 -178.9(4) . . . . ?
C9 C8 C15 C14 175.5(4) . . . . ?
C9 C8 C15 C16 -5.1(6) . . . . ?
C10 N1 C6 C5 179.1(3) . . . . ?
C10 N1 C6 C7 -2.3(4) . . . . ?
C11 N3 N4 C13 -1.4(5) . . . . ?
C11 C12 C13 N4 -0.4(5) . . . . ?
C12 C3 C4 C5 -180.0(3) . . . . ?
C14 N5 N6 C16 -0.3(5) . . . . ?
C14 C15 C16 N6 0.6(5) . . . . ?
C15 C8 C9 C10 179.7(3) . . . . ?
C17 P2 C23 C24 27.8(4) . . . . ?
C17 P2 C23 C28 -155.7(3) . . . . ?
C17 P2 C29 C30 -114.3(3) . . . . ?
C17 P2 C29 C34 71.6(2) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
C18 C19 C20 C21 -0.5(9) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C17 -0.8(8) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C23 P2 C17 C18 88.5(3) . . . . ?
C23 P2 C17 C22 -94.2(3) . . . . ?
C23 P2 C29 C30 -6.4(3) . . . . ?
C23 P2 C29 C34 179.6(2) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C23 C28 C27 -0.7(6) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
C26 C27 C28 C23 1.6(7) . . . . ?
C28 C23 C24 C25 -1.1(7) . . . . ?
C29 P2 C17 C18 -165.1(3) . . . . ?
C29 P2 C17 C22 12.2(3) . . . . ?
C29 P2 C23 C24 -80.0(3) . . . . ?
C29 P2 C23 C28 96.4(3) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C30 C29 C34 O1 180.0(2) . . . . ?
C30 C29 C34 C33 -0.2(4) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 O1 179.9(2) . . . . ?
C32 C33 C34 C29 0.1(4) . . . . ?
C34 O1 C35 C36 105.2(3) . . . . ?
C34 O1 C35 C40 -77.8(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
C35 O1 C34 C29 144.7(2) . . . . ?
C35 O1 C34 C33 -35.1(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C35 C40 P1 171.7(2) . . . . ?
C36 C35 C40 C39 -1.7(4) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 P1 -172.9(3) . . . . ?
C38 C39 C40 C35 0.4(4) . . . . ?
C40 P1 C41 C42 68.8(3) . . . . ?
C40 P1 C41 C46 -112.2(3) . . . . ?
C40 P1 C47 C48 -170.3(2) . . . . ?
C40 P1 C47 C52 10.3(3) . . . . ?
C40 C35 C36 C37 1.7(5) . . . . ?
C41 P1 C40 C35 -159.6(2) . . . . ?
C41 P1 C40 C39 13.5(3) . . . . ?
C41 P1 C47 C48 83.4(2) . . . . ?
C41 P1 C47 C52 -96.0(3) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C41 C46 C45 -0.8(5) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C47 P1 C40 C35 93.0(2) . . . . ?
C47 P1 C40 C39 -94.0(3) . . . . ?
C47 P1 C41 C42 178.6(2) . . . . ?
C47 P1 C41 C46 -2.4(3) . . . . ?
C47 C48 C49 C50 -1.7(5) . . . . ?
C48 C47 C52 C51 0.6(4) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C52 1.9(5) . . . . ?
C50 C51 C52 C47 -2.2(5) . . . . ?
C52 C47 C48 C49 1.4(4) . . . . ?
F5 F7 B2 F5 -119(3) 2_567 . . . ?
F5 F7 B2 F6 -154(4) 2_567 . . 2_567 ?
F5 F7 B2 F6 -16(4) 2_567 . . . ?
F5 F7 B2 F7 -98(3) 2_567 . . 2_567 ?
F5 F7 B2 F8 115(4) 2_567 . . . ?
F5 F7 B2 B2 -98(3) 2_567 . . 2_567 ?
F6 F7 B2 F5 154(4) 2_567 . . 2_567 ?
F6 F7 B2 F5 35.0(14) 2_567 . . . ?
F6 F7 B2 F6 138.0(8) 2_567 . . . ?
F6 F7 B2 F7 56.6(12) 2_567 . . 2_567 ?
F6 F7 B2 F8 -90.4(10) 2_567 . . . ?
F6 F7 B2 B2 56.6(12) 2_567 . . 2_567 ?
F7 F5 B2 F5 89(3) 2_567 . . 2_567 ?
F7 F5 B2 F6 140(4) 2_567 . . 2_567 ?
F7 F5 B2 F6 -1(3) 2_567 . . . ?
F7 F5 B2 F7 110(3) 2_567 . . . ?
F7 F5 B2 F8 -126(4) 2_567 . . . ?
F7 F5 B2 B2 89(3) 2_567 . . 2_567 ?
F7 F6 B2 F5 -129.3(15) 2_567 . . 2_567 ?
F7 F6 B2 F5 0.2(11) 2_567 . . . ?
F7 F6 B2 F6 -64.8(12) 2_567 . . 2_567 ?
F7 F6 B2 F7 -124.2(10) 2_567 . . . ?
F7 F6 B2 F8 113.6(16) 2_567 . . . ?
F7 F6 B2 B2 -64.8(12) 2_567 . . 2_567 ?
B2 F5 B2 F5 -0.001(3) 2_567 . . 2_567 ?
B2 F5 B2 F6 -89.6(11) 2_567 . . . ?
B2 F5 B2 F6 51.5(9) 2_567 . . 2_567 ?
B2 F5 B2 F7 20.7(11) 2_567 . . . ?
B2 F5 B2 F7 -89(3) 2_567 . . 2_567 ?
B2 F5 B2 F8 145.3(15) 2_567 . . . ?
B2 F6 B2 F5 64.9(12) 2_567 . . . ?
B2 F6 B2 F5 -64.5(10) 2_567 . . 2_567 ?
B2 F6 B2 F6 -0.001(2) 2_567 . . 2_567 ?
B2 F6 B2 F7 64.8(12) 2_567 . . 2_567 ?
B2 F6 B2 F7 -59.5(13) 2_567 . . . ?
B2 F6 B2 F8 178(2) 2_567 . . . ?
B2 F7 B2 F5 98(3) 2_567 . . 2_567 ?
B2 F7 B2 F5 -21.6(13) 2_567 . . . ?
B2 F7 B2 F6 -56.6(12) 2_567 . . 2_567 ?
B2 F7 B2 F6 81.4(13) 2_567 . . . ?
B2 F7 B2 F7 0.004(2) 2_567 . . 2_567 ?
B2 F7 B2 F8 -146.9(16) 2_567 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.448 0.448 0.000 766.8 148.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_pzbpy-pop-cubf4
_database_code_depnum_ccdc_archive 'CCDC 2158250'
loop_
_audit_author_name
_audit_author_address
lirong
;BJUT
China
;
_audit_update_record             
;
2023-01-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C49 H38 Cu N4 O P2), 2(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C100 H80 B2 Cl4 Cu2 F8 N8 O2 P4'
_chemical_formula_weight         1992.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCuBF
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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1686(3)
_cell_length_b                   17.2839(5)
_cell_length_c                   22.4313(6)
_cell_angle_alpha                67.431(3)
_cell_angle_beta                 76.762(2)
_cell_angle_gamma                86.734(2)
_cell_volume                     4934.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14923
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.2600
_cell_measurement_theta_min      3.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    2.00    --  -41.56  57.00-120.00  102
  2  ω    -96.00  -2.00   1.00    2.00    --  -41.56 125.00-120.00   94
  3  ω   -114.00 -13.00   1.00    2.00    --  -41.56 -57.00  90.00  101
  4  ω   -116.00 -17.00   1.00    2.00    --  -41.56 -38.00 -30.00   99
  5  ω    -11.00  78.00   1.00    2.00    --   41.56 -88.00 -23.00   89
  6  ω     24.00 109.00   1.00    2.00    --  107.13 -94.00 120.00   85
  7  ω     34.00 121.00   1.00    2.00    --  107.13-125.00   0.00   87
  8  ω     94.00 178.00   1.00    2.00    --  107.13 125.00-180.00   84
  9  ω     75.00 178.00   1.00    2.00    --  107.13  77.00 -90.00  103
 10  ω     34.00 121.00   1.00    2.00    --  107.13-125.00  60.00   87
 11  ω     34.00 121.00   1.00    2.00    --  107.13-125.00 -60.00   87
 12  ω     81.00 178.00   1.00    2.00    --  107.13  45.00-180.00   97
 13  ω     81.00 178.00   1.00    2.00    --  107.13  45.00-120.00   97
 14  ω     75.00 178.00   1.00    2.00    --  107.13  77.00 -30.00  103
 15  ω     35.00 136.00   1.00    2.00    --  107.13 -61.00 150.00  101
 16  ω     78.00 178.00   1.00    2.00    --  107.13  61.00 120.00  100
 17  ω    -66.00  33.00   1.00    2.00    --  -41.56  38.00 150.00   99
 18  ω   -118.00  -9.00   1.00    2.00    --  -41.56 -77.00-120.00  109
 19  ω   -118.00 -32.00   1.00    2.00    --  -41.56 -77.00 -30.00   86
 20  ω      9.00 118.00   1.00    2.00    --   41.56  77.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0772748000
_diffrn_orient_matrix_UB_12      0.0602387000
_diffrn_orient_matrix_UB_13      -0.0566005000
_diffrn_orient_matrix_UB_21      -0.0784250000
_diffrn_orient_matrix_UB_22      0.0387422000
_diffrn_orient_matrix_UB_23      -0.0393603000
_diffrn_orient_matrix_UB_31      -0.0192209000
_diffrn_orient_matrix_UB_32      0.0647950000
_diffrn_orient_matrix_UB_33      0.0327534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14481
_reflns_number_total             19665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         19665
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0672
_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)+(0.1022P)²+4.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 F8-B7 \\sim F8A-B7
 with sigma of 0.02
 F7-B7 \\sim F7A-B7
 with sigma of 0.02
 F5-B7 \\sim F5A-B7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F5A) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F7) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(H52C)=Sof(H52D)=Sof(Cl6)=Sof(Cl5)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl1)=Sof(F3)=Sof(F1)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F5A)=1-FVAR(2)
 Sof(F7)=Sof(F5)=Sof(F8)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C52(H52C,H52D), C53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8A), N3(H3), C98(H98), C61(H61), C102(H102), C10(H10), C88(H88), C36(H36),
  C1(H1), C38(H38), C99(H99), C42(H42), C66(H66), C7(H7), C93(H93), C84(H84),
 C22(H22), C54(H54), C59(H59), C18(H18), C65(H65), C8(H8), C58(H58), C85(H85),
 C63(H63), C64(H64), C77(H77), C71(H71), C13(H13), C81(H81), C55(H55), C86(H86),
  C2(H2), C4(H4), C33(H33), C95(H95), C31(H31), C39(H39), C21(H21), C75(H75),
 C101(H101), C14(H14), C100(H100), C67(H67), C87(H87), C79(H79), C35(H35),
 C45(H45), C3(H3A), C49(H49), C34(H34), C91(H91), C92(H92), C40(H40), C24(H24),
 C80(H80), C41(H41), C78(H78), C15(H15), C20(H20), C96(H96), C28(H28), C26(H26),
  C73(H73), C74(H74), C68(H68), C70(H70), C12(H12), C17(H17), C27(H27),
 C69(H69), C16(H16), C46(H46), C47(H47), C25(H25), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1 Cu 0.20789(3) 0.32806(3) 0.93640(3) 0.03733(14) Uani 1 1 d . . . . .
Cu2 Cu 0.78593(3) 0.79190(3) 0.53284(3) 0.03783(14) Uani 1 1 d . . . . .
P2 P 0.20169(6) 0.29820(6) 0.84819(5) 0.0377(2) Uani 1 1 d . . . . .
P4 P 0.80327(6) 0.78095(6) 0.43481(4) 0.0358(2) Uani 1 1 d . . . . .
P3 P 0.75398(6) 0.66271(6) 0.61407(5) 0.0394(2) Uani 1 1 d . . . . .
P1 P 0.23318(7) 0.21620(6) 1.02321(5) 0.0394(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67645(15) 0.04717(12) 1.26135(9) 0.1073(6) Uani 1 1 d . . . . .
Cl3 Cl 0.48351(15) 0.05153(14) 1.23702(9) 0.1147(6) Uani 1 1 d . . . . .
Cl4 Cl 0.28841(18) 0.7173(2) 0.74852(13) 0.0992(9) Uani 0.746(5) 1 d . . P A 1
O2 O 0.37202(17) 0.22188(16) 0.89659(13) 0.0430(6) Uani 1 1 d . . . . .
O1 O 0.61948(17) 0.68558(17) 0.52942(13) 0.0430(6) Uani 1 1 d . . . . .
Cl1 Cl 0.09678(17) 0.73591(19) 0.72391(16) 0.1252(13) Uani 0.746(5) 1 d . . P A
1
N6 N 0.67429(19) 0.86829(19) 0.55449(15) 0.0369(6) Uani 1 1 d . . . . .
F2 F -0.1688(2) 0.2911(2) 1.01743(17) 0.0844(9) Uani 1 1 d . . . . .
N1 N 0.1172(2) 0.4268(2) 0.93590(15) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.3092(2) 0.42016(19) 0.91999(15) 0.0393(7) Uani 1 1 d . . . . .
N5 N 0.8612(2) 0.8724(2) 0.55510(15) 0.0403(7) Uani 1 1 d . . . . .
N8 N 0.2733(2) 0.8511(3) 0.5676(2) 0.0609(10) Uani 1 1 d . . . . .
H8A H 0.233365 0.820135 0.562039 0.073 Uiso 1 1 calc R U . . .
N7 N 0.2475(2) 0.9197(3) 0.5816(2) 0.0584(10) Uani 1 1 d . . . . .
N3 N 0.7025(3) 0.3965(3) 0.9414(2) 0.0613(10) Uani 1 1 d . . . . .
H3 H 0.743755 0.358768 0.954437 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2697(2) 0.4922(2) 0.92116(17) 0.0379(8) Uani 1 1 d . . . . .
C97 C 0.8633(2) 0.6869(2) 0.42875(17) 0.0365(7) Uani 1 1 d . . . . .
C94 C 0.8698(2) 0.8635(2) 0.35993(18) 0.0385(8) Uani 1 1 d . . . . .
C43 C 0.0817(3) 0.2951(2) 0.83253(19) 0.0399(8) Uani 1 1 d . . . . .
C98 C 0.8235(3) 0.6301(2) 0.41030(19) 0.0431(8) Uani 1 1 d . . . . .
H98 H 0.762717 0.638944 0.400102 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1647(2) 0.4991(2) 0.92139(17) 0.0377(8) Uani 1 1 d . . . . .
C83 C 0.6523(3) 0.6039(2) 0.54700(19) 0.0425(8) Uani 1 1 d . . . . .
C37 C 0.2465(3) 0.1956(2) 0.85266(18) 0.0409(8) Uani 1 1 d . . . . .
C61 C 0.5807(2) 0.8591(2) 0.55782(18) 0.0391(8) Uani 1 1 d . . . . .
H61 H 0.561564 0.815328 0.548320 0.047 Uiso 1 1 calc R U . . .
C89 C 0.6846(2) 0.7751(2) 0.41620(19) 0.0397(8) Uani 1 1 d . . . . .
C60 C 0.7028(2) 0.9295(2) 0.56972(18) 0.0396(8) Uani 1 1 d . . . . .
C57 C 0.5092(2) 0.9104(2) 0.57451(19) 0.0410(8) Uani 1 1 d . . . . .
N4 N 0.7264(3) 0.4785(3) 0.9095(2) 0.0689(11) Uani 1 1 d . . . . .
C56 C 0.4082(3) 0.8978(3) 0.5753(2) 0.0455(9) Uani 1 1 d . . . . .
F4 F -0.3035(3) 0.2447(2) 1.0968(2) 0.1278(17) Uani 1 1 d . . . . .
C62 C 0.8077(2) 0.9318(2) 0.57026(18) 0.0395(8) Uani 1 1 d . . . . .
C76 C 0.6526(3) 0.6673(2) 0.67949(19) 0.0423(8) Uani 1 1 d . . . . .
C30 C 0.4149(3) 0.1907(3) 0.9515(2) 0.0455(9) Uani 1 1 d . . . . .
C32 C 0.3266(3) 0.1657(2) 0.88053(19) 0.0429(8) Uani 1 1 d . . . . .
C102 C 0.9553(3) 0.6738(3) 0.44240(19) 0.0430(8) Uani 1 1 d . . . . .
H102 H 0.982583 0.711049 0.455084 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4637(3) 0.4692(3) 0.92239(19) 0.0437(9) Uani 1 1 d . . . . .
C10 C 0.4038(2) 0.4102(3) 0.91944(19) 0.0423(8) Uani 1 1 d . . . . .
H10 H 0.431122 0.361056 0.916946 0.051 Uiso 1 1 calc R U . . .
C88 C 0.6664(3) 0.8223(3) 0.3531(2) 0.0473(9) Uani 1 1 d . . . . .
H88 H 0.716717 0.853633 0.318893 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2005(3) 0.1418(3) 0.8340(2) 0.0468(9) Uani 1 1 d . . . . .
H36 H 0.147157 0.160132 0.815183 0.056 Uiso 1 1 calc R U . . .
C1 C 0.0219(3) 0.4291(3) 0.9367(2) 0.0459(9) Uani 1 1 d . . . . .
H1 H -0.011597 0.379008 0.947777 0.055 Uiso 1 1 calc R U . . .
C38 C 0.0050(3) 0.2595(3) 0.8867(2) 0.0473(9) Uani 1 1 d . . . . .
H38 H 0.016009 0.239336 0.929285 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2719(3) 0.3718(3) 0.76872(19) 0.0438(9) Uani 1 1 d . . . . .
C90 C 0.6068(2) 0.7286(3) 0.46523(19) 0.0413(8) Uani 1 1 d . . . . .
C99 C 0.8737(3) 0.5611(3) 0.4071(2) 0.0511(10) Uani 1 1 d . . . . .
H99 H 0.845753 0.522221 0.396444 0.061 Uiso 1 1 calc R U . . .
C42 C 0.0630(3) 0.3252(3) 0.7697(2) 0.0478(9) Uani 1 1 d . . . . .
H42 H 0.113248 0.349524 0.732840 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1655(3) 0.1205(3) 1.04040(19) 0.0447(9) Uani 1 1 d . . . . .
C66 C 0.9549(3) 0.8689(3) 0.5589(2) 0.0483(9) Uani 1 1 d . . . . .
H66 H 0.992698 0.828195 0.548438 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3237(3) 0.5546(3) 0.9229(2) 0.0456(9) Uani 1 1 d . . . . .
H7 H 0.295289 0.604420 0.922868 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2052(3) 0.2253(3) 1.10408(19) 0.0443(9) Uani 1 1 d . . . . .
C82 C 0.7151(3) 0.5822(3) 0.58993(19) 0.0434(9) Uani 1 1 d . . . . .
C93 C 0.8682(3) 0.9439(3) 0.3582(2) 0.0451(9) Uani 1 1 d . . . . .
H93 H 0.836031 0.954476 0.395267 0.054 Uiso 1 1 calc R U . . .
C72 C 0.8474(3) 0.6141(3) 0.6591(2) 0.0451(9) Uani 1 1 d . . . . .
C84 C 0.6222(3) 0.5476(3) 0.5248(2) 0.0502(10) Uani 1 1 d . . . . .
H84 H 0.578729 0.563160 0.497114 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0650(3) 0.1252(3) 1.0509(2) 0.0499(10) Uani 1 1 d . . . . .
H22 H 0.035584 0.175270 1.049341 0.060 Uiso 1 1 calc R U . . .
C54 C 0.3298(3) 0.9475(3) 0.5859(2) 0.0520(10) Uani 1 1 d . . . . .
H54 H 0.335001 0.995006 0.594993 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3606(3) 0.1857(2) 1.0133(2) 0.0454(9) Uani 1 1 d . . . . .
C59 C 0.6375(3) 0.9846(3) 0.5870(2) 0.0482(9) Uani 1 1 d . . . . .
H59 H 0.658639 1.027213 0.597082 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2068(3) 0.3044(3) 1.1061(2) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.225656 0.350883 1.066848 0.059 Uiso 1 1 calc R U . . .
C65 C 0.9972(3) 0.9232(3) 0.5778(2) 0.0534(10) Uani 1 1 d . . . . .
H65 H 1.061491 0.917515 0.581488 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4207(3) 0.5427(3) 0.9246(2) 0.0502(10) Uani 1 1 d . . . . .
H8 H 0.457066 0.583891 0.927289 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5408(3) 0.9748(3) 0.5890(2) 0.0497(10) Uani 1 1 d . . . . .
H58 H 0.496183 1.011389 0.600064 0.060 Uiso 1 1 calc R U . . .
C85 C 0.5150(3) 0.7298(3) 0.4532(2) 0.0508(10) Uani 1 1 d . . . . .
H85 H 0.463935 0.698905 0.486988 0.061 Uiso 1 1 calc R U . . .
C63 C 0.8468(3) 0.9908(3) 0.5867(2) 0.0480(9) Uani 1 1 d . . . . .
H63 H 0.808982 1.033125 0.594630 0.058 Uiso 1 1 calc R U . . .
C64 C 0.9436(3) 0.9855(3) 0.5909(2) 0.0552(11) Uani 1 1 d . . . . .
H64 H 0.971307 1.023597 0.602569 0.066 Uiso 1 1 calc R U . . .
C77 C 0.6623(3) 0.7269(3) 0.7055(2) 0.0506(10) Uani 1 1 d . . . . .
H77 H 0.718508 0.760597 0.689663 0.061 Uiso 1 1 calc R U . . .
C71 C 0.9433(3) 0.6359(3) 0.6272(2) 0.0505(10) Uani 1 1 d . . . . .
H71 H 0.958510 0.673197 0.583229 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6081(3) 0.3793(3) 0.9510(2) 0.0542(10) Uani 1 1 d . . . . .
H13 H 0.577051 0.326698 0.972170 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5661(3) 0.4537(3) 0.9238(2) 0.0498(10) Uani 1 1 d . . . . .
C81 C 0.7485(3) 0.5009(3) 0.6092(2) 0.0524(10) Uani 1 1 d . . . . .
H81 H 0.790349 0.484506 0.638006 0.063 Uiso 1 1 calc R U . . .
C55 C 0.3677(3) 0.8369(3) 0.5632(3) 0.0581(12) Uani 1 1 d . . . . .
H55 H 0.400168 0.793280 0.553666 0.070 Uiso 1 1 calc R U . . .
C86 C 0.4992(3) 0.7769(3) 0.3912(2) 0.0582(11) Uani 1 1 d . . . . .
H86 H 0.437552 0.777618 0.383105 0.070 Uiso 1 1 calc R U . . .
C2 C -0.0284(3) 0.5024(3) 0.9217(2) 0.0547(11) Uani 1 1 d . . . . .
H2 H -0.093945 0.502162 0.921586 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1188(3) 0.5746(3) 0.9063(2) 0.0513(10) Uani 1 1 d . . . . .
H4 H 0.153084 0.624104 0.895973 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3591(3) 0.0862(3) 0.8893(2) 0.0525(10) Uani 1 1 d . . . . .
H33 H 0.412900 0.067356 0.907439 0.063 Uiso 1 1 calc R U . . .
C95 C 0.9203(3) 0.8483(3) 0.3045(2) 0.0507(10) Uani 1 1 d . . . . .
H95 H 0.922636 0.794057 0.305237 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5118(3) 0.1720(3) 0.9409(2) 0.0534(10) Uani 1 1 d . . . . .
H31 H 0.545757 0.176114 0.899019 0.064 Uiso 1 1 calc R U . . .
C39 C -0.0874(3) 0.2538(3) 0.8779(2) 0.0570(11) Uani 1 1 d . . . . .
H39 H -0.137975 0.229863 0.914665 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0087(4) 0.0551(3) 1.0638(2) 0.0613(12) Uani 1 1 d . . . . .
H21 H -0.058417 0.058311 1.070690 0.074 Uiso 1 1 calc R U . . .
C75 C 0.5692(3) 0.6172(3) 0.7029(2) 0.0550(10) Uani 1 1 d . . . . .
H75 H 0.561884 0.576932 0.686086 0.066 Uiso 1 1 calc R U . . .
C101 C 1.0059(3) 0.6050(3) 0.4370(2) 0.0529(10) Uani 1 1 d . . . . .
H101 H 1.067915 0.596924 0.445198 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1809(3) 0.3149(3) 1.1655(2) 0.0563(11) Uani 1 1 d . . . . .
H14 H 0.182584 0.368280 1.166223 0.068 Uiso 1 1 calc R U . . .
C100 C 0.9658(3) 0.5490(3) 0.4198(2) 0.0565(11) Uani 1 1 d . . . . .
H100 H 1.000101 0.502729 0.416529 0.068 Uiso 1 1 calc R U . . .
C67 C 0.8266(3) 0.5577(3) 0.7253(2) 0.0528(10) Uani 1 1 d . . . . .
H67 H 0.762525 0.542631 0.747975 0.063 Uiso 1 1 calc R U . . .
C87 C 0.5743(3) 0.8225(3) 0.3415(2) 0.0578(11) Uani 1 1 d . . . . .
H87 H 0.563467 0.853857 0.299631 0.069 Uiso 1 1 calc R U . . .
C79 C 0.6578(3) 0.4671(3) 0.5444(2) 0.0615(12) Uani 1 1 d . . . . .
H79 H 0.638913 0.428717 0.529188 0.074 Uiso 1 1 calc R U . . .
C35 C 0.2327(3) 0.0621(3) 0.8430(2) 0.0551(10) Uani 1 1 d . . . . .
H35 H 0.201436 0.027050 0.830345 0.066 Uiso 1 1 calc R U . . .
C45 C 0.2611(3) 0.4562(3) 0.7553(2) 0.0568(11) Uani 1 1 d . . . . .
H45 H 0.220850 0.473519 0.786563 0.068 Uiso 1 1 calc R U . . .
C3 C 0.0215(3) 0.5754(3) 0.9070(2) 0.0572(11) Uani 1 1 d . . . . .
H3A H -0.010586 0.625715 0.897362 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3336(3) 0.3461(3) 0.7236(2) 0.0583(11) Uani 1 1 d . . . . .
H49 H 0.340829 0.289183 0.732324 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3113(3) 0.0350(3) 0.8709(2) 0.0584(11) Uani 1 1 d . . . . .
H34 H 0.332532 -0.018974 0.877389 0.070 Uiso 1 1 calc R U . . .
C91 C 0.9626(3) 0.9943(3) 0.2466(2) 0.0635(13) Uani 1 1 d . . . . .
H91 H 0.992235 1.038623 0.208355 0.076 Uiso 1 1 calc R U . . .
C92 C 0.9139(3) 1.0089(3) 0.3020(2) 0.0564(11) Uani 1 1 d . . . . .
H92 H 0.912084 1.063157 0.301194 0.068 Uiso 1 1 calc R U . . .
C40 C -0.1053(3) 0.2829(3) 0.8158(3) 0.0614(12) Uani 1 1 d . . . . .
H40 H -0.167500 0.278039 0.810191 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2076(4) 0.0455(3) 1.0429(2) 0.0616(12) Uani 1 1 d . . . . .
H24 H 0.274648 0.041560 1.035820 0.074 Uiso 1 1 calc R U . . .
C80 C 0.7207(3) 0.4443(3) 0.5862(2) 0.0593(11) Uani 1 1 d . . . . .
H80 H 0.744534 0.390485 0.599041 0.071 Uiso 1 1 calc R U . . .
C41 C -0.0303(3) 0.3196(3) 0.7612(2) 0.0593(11) Uani 1 1 d . . . . .
H41 H -0.042214 0.340448 0.718806 0.071 Uiso 1 1 calc R U . . .
C78 C 0.5893(3) 0.7365(3) 0.7544(2) 0.0593(11) Uani 1 1 d . . . . .
H78 H 0.596202 0.776283 0.771753 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1522(3) 0.2462(4) 1.2243(2) 0.0653(13) Uani 1 1 d . . . . .
H15 H 0.132740 0.253254 1.264307 0.078 Uiso 1 1 calc R U . . .
C20 C 0.0513(4) -0.0187(3) 1.0663(2) 0.0677(14) Uani 1 1 d . . . . .
H20 H 0.013201 -0.065549 1.075104 0.081 Uiso 1 1 calc R U . . .
C96 C 0.9669(3) 0.9140(3) 0.2484(2) 0.0627(12) Uani 1 1 d . . . . .
H96 H 1.001390 0.903625 0.211817 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4090(3) 0.1609(3) 1.0646(2) 0.0579(11) Uani 1 1 d . . . . .
H28 H 0.375416 0.156909 1.106515 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5580(3) 0.1472(3) 0.9931(3) 0.0653(13) Uani 1 1 d . . . . .
H26 H 0.623149 0.134054 0.986675 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5063(4) 0.6865(3) 0.7772(2) 0.0681(13) Uani 1 1 d . . . . .
H73 H 0.456607 0.692703 0.810110 0.082 Uiso 1 1 calc R U . . .
C74 C 0.4965(3) 0.6279(3) 0.7519(3) 0.0684(13) Uani 1 1 d . . . . .
H74 H 0.439986 0.594565 0.767777 0.082 Uiso 1 1 calc R U . . .
C68 C 0.9005(4) 0.5248(3) 0.7566(2) 0.0631(12) Uani 1 1 d . . . . .
H68 H 0.886063 0.486465 0.800272 0.076 Uiso 1 1 calc R U . . .
C70 C 1.0176(3) 0.6028(3) 0.6600(3) 0.0630(12) Uani 1 1 d . . . . .
H70 H 1.081978 0.618124 0.638138 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6427(3) 0.5133(3) 0.8988(2) 0.0616(12) Uani 1 1 d . . . . .
H12 H 0.635819 0.570536 0.877283 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1791(3) 0.1565(3) 1.1634(2) 0.0594(11) Uani 1 1 d . . . . .
H17 H 0.179325 0.102778 1.163067 0.071 Uiso 1 1 calc R U . . .
F3 F -0.2230(6) 0.1598(4) 1.0468(4) 0.121(3) Uani 0.746(5) 1 d . . P A 1
C27 C 0.5063(4) 0.1421(3) 1.0547(3) 0.0690(14) Uani 1 1 d . . . . .
H27 H 0.537015 0.125898 1.089841 0.083 Uiso 1 1 calc R U . . .
C69 C 0.9954(4) 0.5476(3) 0.7245(3) 0.0716(14) Uani 1 1 d . . . . .
H69 H 1.044789 0.525366 0.746601 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1527(4) 0.1676(4) 1.2227(2) 0.0739(15) Uani 1 1 d . . . . .
H16 H 0.135030 0.121139 1.262118 0.089 Uiso 1 1 calc R U . . .
C46 C 0.3098(4) 0.5155(3) 0.6957(3) 0.0726(14) Uani 1 1 d . . . . .
H46 H 0.300431 0.572252 0.686274 0.087 Uiso 1 1 calc R U . . .
C47 C 0.3717(4) 0.4900(4) 0.6509(3) 0.0811(17) Uani 1 1 d . . . . .
H47 H 0.404859 0.529575 0.610898 0.097 Uiso 1 1 calc R U . . .
C25 C 0.1503(4) -0.0234(3) 1.0559(3) 0.0712(14) Uani 1 1 d . . . . .
H25 H 0.179046 -0.073753 1.057716 0.085 Uiso 1 1 calc R U . . .
C48 C 0.3852(4) 0.4052(4) 0.6650(3) 0.0784(16) Uani 1 1 d . . . . .
H48 H 0.428953 0.388034 0.635012 0.094 Uiso 1 1 calc R U . . .
F1 F -0.1594(5) 0.2013(5) 1.1126(3) 0.130(2) Uani 0.746(5) 1 d . U P A 1
B1 B -0.2190(4) 0.2218(4) 1.0681(3) 0.0639(14) Uani 1 1 d . . . . .
C52 C 0.1904(5) 0.7760(4) 0.7459(4) 0.097(2) Uani 1 1 d . . . . .
H52A H 0.208884 0.832457 0.713985 0.117 Uiso 0.746(5) 1 calc R U P A 1
H52B H 0.165755 0.779018 0.788982 0.117 Uiso 0.746(5) 1 calc R U P A 1
H52C H 0.226485 0.791861 0.771568 0.117 Uiso 0.254(5) 1 calc R U P A 2
H52D H 0.201562 0.819523 0.701782 0.117 Uiso 0.254(5) 1 calc R U P A 2
C53 C 0.5803(5) 0.1089(4) 1.2383(3) 0.0936(19) Uani 1 1 d . . . . .
H53A H 0.602872 0.151917 1.194580 0.112 Uiso 1 1 calc R U . . .
H53B H 0.557608 0.136564 1.268990 0.112 Uiso 1 1 calc R U . . .
Cl6 Cl 0.0772(9) 0.7686(8) 0.7799(7) 0.174(5) Uani 0.254(5) 1 d . U P A 2
Cl5 Cl 0.2342(10) 0.6768(7) 0.7404(5) 0.146(4) Uani 0.254(5) 1 d . . P A 2
F10 F -0.1845(13) 0.1524(8) 1.1096(7) 0.097(5) Uani 0.254(5) 1 d . . P A 2
F11 F -0.2669(13) 0.1987(12) 1.0291(11) 0.100(6) Uani 0.254(5) 1 d . . P A 2
F7 F 0.1502(5) 0.7618(5) 0.5362(5) 0.055(2) Uani 0.387(11) 1 d D U P B 1
F5 F 0.2878(7) 0.7096(7) 0.4926(7) 0.090(3) Uani 0.387(11) 1 d D U P B 1
F6 F 0.2644(4) 0.8140(6) 0.4302(3) 0.218(3) Uani 1 1 d . . . . .
F8 F 0.1507(7) 0.6618(6) 0.5057(6) 0.093(3) Uani 0.387(11) 1 d D U P B 1
B7 B 0.2100(4) 0.7369(6) 0.4879(6) 0.116(4) Uani 1 1 d D . . . .
F7A F 0.1502(4) 0.7880(4) 0.5070(4) 0.0755(17) Uani 0.613(11) 1 d D U P B 2
F8A F 0.1762(6) 0.7151(7) 0.4444(7) 0.156(6) Uani 0.613(11) 1 d D . P B 2
F5A F 0.2777(5) 0.6970(4) 0.5265(4) 0.091(2) Uani 0.613(11) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2490(11) . ?
Cu1 P1 2.2380(11) . ?
Cu1 N1 2.075(3) . ?
Cu1 N2 2.073(3) . ?
Cu2 P4 2.2357(10) . ?
Cu2 P3 2.2639(11) . ?
Cu2 N6 2.094(3) . ?
Cu2 N5 2.066(3) . ?
P2 C43 1.820(4) . ?
P2 C37 1.822(4) . ?
P2 C44 1.838(4) . ?
P4 C97 1.828(4) . ?
P4 C94 1.826(4) . ?
P4 C89 1.840(4) . ?
P3 C76 1.826(4) . ?
P3 C82 1.827(4) . ?
P3 C72 1.820(4) . ?
P1 C23 1.824(4) . ?
P1 C19 1.832(4) . ?
P1 C29 1.840(4) . ?
Cl2 C53 1.730(7) . ?
Cl3 C53 1.749(7) . ?
Cl4 C52 1.671(7) . ?
O2 C30 1.404(5) . ?
O2 C32 1.391(5) . ?
O1 C83 1.395(5) . ?
O1 C90 1.393(5) . ?
Cl1 C52 1.774(8) . ?
N6 C61 1.327(4) . ?
N6 C60 1.337(5) . ?
F2 B1 1.383(7) . ?
N1 C5 1.342(5) . ?
N1 C1 1.344(4) . ?
N2 C6 1.343(5) . ?
N2 C10 1.340(4) . ?
N5 C62 1.345(5) . ?
N5 C66 1.346(4) . ?
N8 H8A 0.8600 . ?
N8 N7 1.350(5) . ?
N8 C55 1.334(5) . ?
N7 C54 1.323(5) . ?
N3 H3 0.8600 . ?
N3 N4 1.342(6) . ?
N3 C13 1.337(5) . ?
C6 C5 1.484(5) . ?
C6 C7 1.373(5) . ?
C97 C98 1.392(5) . ?
C97 C102 1.393(5) . ?
C94 C93 1.375(5) . ?
C94 C95 1.396(5) . ?
C43 C38 1.391(5) . ?
C43 C42 1.386(5) . ?
C98 H98 0.9300 . ?
C98 C99 1.370(6) . ?
C5 C4 1.381(5) . ?
C83 C82 1.391(6) . ?
C83 C84 1.376(5) . ?
C37 C32 1.398(5) . ?
C37 C36 1.399(5) . ?
C61 H61 0.9300 . ?
C61 C57 1.389(5) . ?
C89 C88 1.412(5) . ?
C89 C90 1.391(5) . ?
C60 C62 1.492(5) . ?
C60 C59 1.391(5) . ?
C57 C56 1.454(5) . ?
C57 C58 1.395(6) . ?
N4 C12 1.328(6) . ?
C56 C54 1.397(5) . ?
C56 C55 1.369(6) . ?
F4 B1 1.340(7) . ?
C62 C63 1.388(5) . ?
C76 C77 1.390(6) . ?
C76 C75 1.380(6) . ?
C30 C29 1.396(6) . ?
C30 C31 1.380(5) . ?
C32 C33 1.379(6) . ?
C102 H102 0.9300 . ?
C102 C101 1.384(6) . ?
C9 C10 1.393(5) . ?
C9 C8 1.391(6) . ?
C9 C11 1.466(5) . ?
C10 H10 0.9300 . ?
C88 H88 0.9300 . ?
C88 C87 1.388(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.380(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(6) . ?
C44 C45 1.378(6) . ?
C44 C49 1.372(6) . ?
C90 C85 1.386(5) . ?
C99 H99 0.9300 . ?
C99 C100 1.385(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.392(6) . ?
C23 C22 1.392(6) . ?
C23 C24 1.382(6) . ?
C66 H66 0.9300 . ?
C66 C65 1.379(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(5) . ?
C19 C18 1.386(6) . ?
C19 C17 1.390(6) . ?
C82 C81 1.391(6) . ?
C93 H93 0.9300 . ?
C93 C92 1.377(6) . ?
C72 C71 1.382(5) . ?
C72 C67 1.400(6) . ?
C84 H84 0.9300 . ?
C84 C79 1.391(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.387(6) . ?
C54 H54 0.9300 . ?
C29 C28 1.387(6) . ?
C59 H59 0.9300 . ?
C59 C58 1.380(5) . ?
C18 H18 0.9300 . ?
C18 C14 1.379(6) . ?
C65 H65 0.9300 . ?
C65 C64 1.368(6) . ?
C8 H8 0.9300 . ?
C58 H58 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.378(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.392(5) . ?
C64 H64 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.379(6) . ?
C71 H71 0.9300 . ?
C71 C70 1.393(6) . ?
C13 H13 0.9300 . ?
C13 C11 1.362(6) . ?
C11 C12 1.400(6) . ?
C81 H81 0.9300 . ?
C81 C80 1.380(6) . ?
C55 H55 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.369(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(6) . ?
C95 H95 0.9300 . ?
C95 C96 1.385(6) . ?
C31 H31 0.9300 . ?
C31 C26 1.384(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.365(7) . ?
C75 H75 0.9300 . ?
C75 C74 1.384(6) . ?
C101 H101 0.9300 . ?
C101 C100 1.365(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(7) . ?
C100 H100 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.369(6) . ?
C87 H87 0.9300 . ?
C79 H79 0.9300 . ?
C79 C80 1.374(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.372(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(6) . ?
C3 H3A 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.387(6) . ?
C34 H34 0.9300 . ?
C91 H91 0.9300 . ?
C91 C92 1.383(7) . ?
C91 C96 1.371(7) . ?
C92 H92 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.384(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(7) . ?
C80 H80 0.9300 . ?
C41 H41 0.9300 . ?
C78 H78 0.9300 . ?
C78 C73 1.376(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(8) . ?
C20 H20 0.9300 . ?
C20 C25 1.371(8) . ?
C96 H96 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.385(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.365(7) . ?
C74 H74 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.373(7) . ?
C70 H70 0.9300 . ?
C70 C69 1.367(7) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.382(7) . ?
F3 B1 1.337(9) . ?
C27 H27 0.9300 . ?
C69 H69 0.9300 . ?
C16 H16 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.366(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(8) . ?
C25 H25 0.9300 . ?
C48 H48 0.9300 . ?
F1 B1 1.384(9) . ?
B1 F10 1.352(12) . ?
B1 F11 1.398(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 Cl6 1.600(14) . ?
C52 Cl5 1.828(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
F7 B7 1.404(10) . ?
F5 B7 1.184(11) . ?
F6 B7 1.543(12) . ?
F8 B7 1.458(11) . ?
B7 F7A 1.312(8) . ?
B7 F8A 1.358(10) . ?
B7 F5A 1.411(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
P1 Cu1 P2 113.49(4) . . ?
N1 Cu1 P2 107.82(9) . . ?
N1 Cu1 P1 128.57(9) . . ?
N2 Cu1 P2 116.06(9) . . ?
N2 Cu1 P1 106.70(9) . . ?
N2 Cu1 N1 79.86(12) . . ?
P4 Cu2 P3 108.89(4) . . ?
N6 Cu2 P4 115.25(9) . . ?
N6 Cu2 P3 106.97(9) . . ?
N5 Cu2 P4 127.48(9) . . ?
N5 Cu2 P3 114.14(10) . . ?
N5 Cu2 N6 79.39(11) . . ?
C43 P2 Cu1 116.24(12) . . ?
C43 P2 C37 102.23(17) . . ?
C43 P2 C44 103.49(17) . . ?
C37 P2 Cu1 114.32(13) . . ?
C37 P2 C44 104.38(18) . . ?
C44 P2 Cu1 114.58(13) . . ?
C97 P4 Cu2 115.02(12) . . ?
C97 P4 C89 104.15(17) . . ?
C94 P4 Cu2 119.56(12) . . ?
C94 P4 C97 101.93(16) . . ?
C94 P4 C89 103.36(17) . . ?
C89 P4 Cu2 111.08(12) . . ?
C76 P3 Cu2 109.42(13) . . ?
C76 P3 C82 104.03(17) . . ?
C82 P3 Cu2 115.71(14) . . ?
C72 P3 Cu2 118.50(14) . . ?
C72 P3 C76 102.87(18) . . ?
C72 P3 C82 104.68(18) . . ?
C23 P1 Cu1 115.52(13) . . ?
C23 P1 C19 102.34(18) . . ?
C23 P1 C29 104.08(19) . . ?
C19 P1 Cu1 117.24(14) . . ?
C19 P1 C29 103.42(18) . . ?
C29 P1 Cu1 112.61(13) . . ?
C32 O2 C30 118.8(3) . . ?
C90 O1 C83 119.1(3) . . ?
C61 N6 Cu2 127.0(2) . . ?
C61 N6 C60 118.6(3) . . ?
C60 N6 Cu2 114.3(2) . . ?
C5 N1 Cu1 113.7(2) . . ?
C5 N1 C1 118.2(3) . . ?
C1 N1 Cu1 126.9(3) . . ?
C6 N2 Cu1 113.7(2) . . ?
C10 N2 Cu1 126.8(3) . . ?
C10 N2 C6 118.6(3) . . ?
C62 N5 Cu2 114.8(2) . . ?
C66 N5 Cu2 127.3(3) . . ?
C66 N5 C62 117.8(3) . . ?
N7 N8 H8A 123.8 . . ?
C55 N8 H8A 123.8 . . ?
C55 N8 N7 112.4(3) . . ?
C54 N7 N8 103.6(3) . . ?
N4 N3 H3 123.4 . . ?
N4 N3 C13 113.2(4) . . ?
C13 N3 H3 123.4 . . ?
N2 C6 C5 115.7(3) . . ?
N2 C6 C7 121.5(3) . . ?
C7 C6 C5 122.8(3) . . ?
C98 C97 P4 124.0(3) . . ?
C102 C97 P4 116.7(3) . . ?
C102 C97 C98 119.3(3) . . ?
C93 C94 P4 118.1(3) . . ?
C93 C94 C95 119.2(4) . . ?
C95 C94 P4 122.7(3) . . ?
C38 C43 P2 118.0(3) . . ?
C42 C43 P2 123.7(3) . . ?
C42 C43 C38 118.3(4) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0(4) . . ?
C99 C98 H98 120.0 . . ?
N1 C5 C6 115.5(3) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 122.7(3) . . ?
C82 C83 O1 115.9(3) . . ?
C84 C83 O1 122.0(4) . . ?
C84 C83 C82 122.1(4) . . ?
C32 C37 P2 119.1(3) . . ?
C32 C37 C36 117.5(4) . . ?
C36 C37 P2 123.2(3) . . ?
N6 C61 H61 117.7 . . ?
N6 C61 C57 124.5(3) . . ?
C57 C61 H61 117.7 . . ?
C88 C89 P4 121.6(3) . . ?
C90 C89 P4 121.2(3) . . ?
C90 C89 C88 117.1(3) . . ?
N6 C60 C62 115.7(3) . . ?
N6 C60 C59 121.8(3) . . ?
C59 C60 C62 122.4(3) . . ?
C61 C57 C56 121.4(3) . . ?
C61 C57 C58 115.9(3) . . ?
C58 C57 C56 122.7(3) . . ?
C12 N4 N3 103.6(4) . . ?
C54 C56 C57 128.2(4) . . ?
C55 C56 C57 128.5(4) . . ?
C55 C56 C54 103.3(3) . . ?
N5 C62 C60 115.8(3) . . ?
N5 C62 C63 122.3(3) . . ?
C63 C62 C60 121.9(3) . . ?
C77 C76 P3 115.9(3) . . ?
C75 C76 P3 124.4(3) . . ?
C75 C76 C77 119.7(4) . . ?
C29 C30 O2 119.2(3) . . ?
C31 C30 O2 118.1(4) . . ?
C31 C30 C29 122.5(4) . . ?
O2 C32 C37 115.7(3) . . ?
C33 C32 O2 122.9(4) . . ?
C33 C32 C37 121.3(4) . . ?
C97 C102 H102 120.1 . . ?
C101 C102 C97 119.7(4) . . ?
C101 C102 H102 120.1 . . ?
C10 C9 C8 116.3(3) . . ?
C10 C9 C11 121.5(4) . . ?
C8 C9 C11 122.2(4) . . ?
N2 C10 C9 123.9(4) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C89 C88 H88 119.6 . . ?
C87 C88 C89 120.8(4) . . ?
C87 C88 H88 119.6 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C43 C38 H38 119.6 . . ?
C39 C38 C43 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C45 C44 P2 117.3(3) . . ?
C49 C44 P2 122.9(3) . . ?
C49 C44 C45 119.9(4) . . ?
C89 C90 O1 119.2(3) . . ?
C85 C90 O1 118.9(3) . . ?
C85 C90 C89 121.6(4) . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.5(4) . . ?
C100 C99 H99 119.7 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C22 C23 P1 116.6(3) . . ?
C24 C23 P1 124.3(3) . . ?
C24 C23 C22 119.1(4) . . ?
N5 C66 H66 118.6 . . ?
N5 C66 C65 122.8(4) . . ?
C65 C66 H66 118.6 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C18 C19 P1 118.6(3) . . ?
C18 C19 C17 118.7(4) . . ?
C17 C19 P1 122.6(3) . . ?
C83 C82 P3 118.6(3) . . ?
C81 C82 P3 123.8(3) . . ?
C81 C82 C83 117.5(4) . . ?
C94 C93 H93 119.8 . . ?
C94 C93 C92 120.3(4) . . ?
C92 C93 H93 119.8 . . ?
C71 C72 P3 118.4(3) . . ?
C71 C72 C67 118.4(4) . . ?
C67 C72 P3 123.2(3) . . ?
C83 C84 H84 120.5 . . ?
C83 C84 C79 118.9(4) . . ?
C79 C84 H84 120.5 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
N7 C54 C56 112.9(4) . . ?
N7 C54 H54 123.5 . . ?
C56 C54 H54 123.5 . . ?
C30 C29 P1 120.3(3) . . ?
C28 C29 P1 122.9(3) . . ?
C28 C29 C30 116.7(4) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 C60 118.5(4) . . ?
C58 C59 H59 120.7 . . ?
C19 C18 H18 119.6 . . ?
C14 C18 C19 120.8(4) . . ?
C14 C18 H18 119.6 . . ?
C66 C65 H65 120.4 . . ?
C64 C65 C66 119.3(4) . . ?
C64 C65 H65 120.4 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C90 C85 H85 120.0 . . ?
C86 C85 C90 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.8(4) . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 118.9(4) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.6(4) . . ?
C78 C77 H77 119.7 . . ?
C72 C71 H71 119.6 . . ?
C72 C71 C70 120.9(4) . . ?
C70 C71 H71 119.6 . . ?
N3 C13 H13 126.6 . . ?
N3 C13 C11 106.9(4) . . ?
C11 C13 H13 126.6 . . ?
C13 C11 C9 128.4(4) . . ?
C13 C11 C12 104.4(4) . . ?
C12 C11 C9 127.2(4) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 C82 121.1(4) . . ?
C80 C81 H81 119.5 . . ?
N8 C55 C56 107.8(4) . . ?
N8 C55 H55 126.1 . . ?
C56 C55 H55 126.1 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(4) . . ?
C87 C86 H86 120.0 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0(4) . . ?
C96 C95 H95 120.0 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C26 119.5(4) . . ?
C26 C31 H31 120.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C76 C75 H75 120.6 . . ?
C76 C75 C74 118.9(4) . . ?
C74 C75 H75 120.6 . . ?
C102 C101 H101 119.7 . . ?
C100 C101 C102 120.6(4) . . ?
C100 C101 H101 119.7 . . ?
C18 C14 H14 119.9 . . ?
C18 C14 C15 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.8(4) . . ?
C101 C100 H100 120.1 . . ?
C72 C67 H67 119.9 . . ?
C68 C67 C72 120.1(4) . . ?
C68 C67 H67 119.9 . . ?
C88 C87 H87 119.7 . . ?
C86 C87 C88 120.5(4) . . ?
C86 C87 H87 119.7 . . ?
C84 C79 H79 119.9 . . ?
C80 C79 C84 120.2(4) . . ?
C80 C79 H79 119.9 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.3 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C44 C49 H49 120.2 . . ?
C44 C49 C48 119.7(5) . . ?
C48 C49 H49 120.2 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C92 C91 H91 120.3 . . ?
C96 C91 H91 120.3 . . ?
C96 C91 C92 119.4(4) . . ?
C93 C92 C91 120.6(4) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C81 C80 H80 119.9 . . ?
C79 C80 C81 120.2(4) . . ?
C79 C80 H80 119.9 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C77 C78 H78 120.4 . . ?
C73 C78 C77 119.2(4) . . ?
C73 C78 H78 120.4 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C25 119.8(4) . . ?
C25 C20 H20 120.1 . . ?
C95 C96 H96 119.8 . . ?
C91 C96 C95 120.4(4) . . ?
C91 C96 H96 119.8 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C31 C26 H26 120.4 . . ?
C27 C26 C31 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C78 C73 H73 119.9 . . ?
C74 C73 C78 120.3(4) . . ?
C74 C73 H73 119.9 . . ?
C75 C74 H74 119.4 . . ?
C73 C74 C75 121.2(5) . . ?
C73 C74 H74 119.4 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.9(5) . . ?
C69 C68 H68 119.6 . . ?
C71 C70 H70 120.2 . . ?
C69 C70 C71 119.6(5) . . ?
C69 C70 H70 120.2 . . ?
N4 C12 C11 112.0(4) . . ?
N4 C12 H12 124.0 . . ?
C11 C12 H12 124.0 . . ?
C19 C17 H17 119.9 . . ?
C16 C17 C19 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C68 C69 C70 120.1(5) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(5) . . ?
C48 C47 H47 120.0 . . ?
C24 C25 H25 119.6 . . ?
C20 C25 C24 120.7(5) . . ?
C20 C25 H25 119.6 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 H48 119.9 . . ?
F2 B1 F1 100.8(6) . . ?
F2 B1 F11 96.6(9) . . ?
F4 B1 F2 110.0(5) . . ?
F4 B1 F1 107.2(6) . . ?
F4 B1 F10 112.9(9) . . ?
F4 B1 F11 89.7(10) . . ?
F3 B1 F2 110.4(6) . . ?
F3 B1 F4 116.8(6) . . ?
F3 B1 F1 110.5(6) . . ?
F10 B1 F2 129.4(9) . . ?
F10 B1 F11 109.0(11) . . ?
Cl4 C52 Cl1 112.7(4) . . ?
Cl4 C52 H52A 109.0 . . ?
Cl4 C52 H52B 109.0 . . ?
Cl1 C52 H52A 109.0 . . ?
Cl1 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
H52C C52 H52D 108.0 . . ?
Cl6 C52 H52C 109.4 . . ?
Cl6 C52 H52D 109.4 . . ?
Cl6 C52 Cl5 111.3(7) . . ?
Cl5 C52 H52C 109.4 . . ?
Cl5 C52 H52D 109.4 . . ?
Cl2 C53 Cl3 112.9(4) . . ?
Cl2 C53 H53A 109.0 . . ?
Cl2 C53 H53B 109.0 . . ?
Cl3 C53 H53A 109.0 . . ?
Cl3 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
F7 B7 F6 110.1(7) . . ?
F7 B7 F8 93.7(7) . . ?
F5 B7 F7 122.8(11) . . ?
F5 B7 F6 86.1(8) . . ?
F5 B7 F8 102.5(9) . . ?
F8 B7 F6 145.1(9) . . ?
F7A B7 F6 88.5(7) . . ?
F7A B7 F8A 109.7(7) . . ?
F7A B7 F5A 117.9(8) . . ?
F8A B7 F6 90.0(9) . . ?
F8A B7 F5A 129.6(7) . . ?
F5A B7 F6 106.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C43 C38 -39.5(3) . . . . ?
Cu1 P2 C43 C42 141.3(3) . . . . ?
Cu1 P2 C37 C32 -37.5(3) . . . . ?
Cu1 P2 C37 C36 137.6(3) . . . . ?
Cu1 P2 C44 C45 -46.9(4) . . . . ?
Cu1 P2 C44 C49 132.7(3) . . . . ?
Cu1 P1 C23 C22 -56.7(3) . . . . ?
Cu1 P1 C23 C24 122.7(4) . . . . ?
Cu1 P1 C19 C18 -24.7(3) . . . . ?
Cu1 P1 C19 C17 152.9(3) . . . . ?
Cu1 P1 C29 C30 -38.2(4) . . . . ?
Cu1 P1 C29 C28 138.6(3) . . . . ?
Cu1 N1 C5 C6 -11.2(4) . . . . ?
Cu1 N1 C5 C4 167.4(3) . . . . ?
Cu1 N1 C1 C2 -165.3(3) . . . . ?
Cu1 N2 C6 C5 -10.8(4) . . . . ?
Cu1 N2 C6 C7 168.4(3) . . . . ?
Cu1 N2 C10 C9 -165.6(3) . . . . ?
Cu2 P4 C97 C98 124.8(3) . . . . ?
Cu2 P4 C97 C102 -56.6(3) . . . . ?
Cu2 P4 C94 C93 -30.1(3) . . . . ?
Cu2 P4 C94 C95 151.0(3) . . . . ?
Cu2 P4 C89 C88 135.2(3) . . . . ?
Cu2 P4 C89 C90 -40.0(3) . . . . ?
Cu2 P3 C76 C77 -53.6(3) . . . . ?
Cu2 P3 C76 C75 125.4(3) . . . . ?
Cu2 P3 C82 C83 -39.5(3) . . . . ?
Cu2 P3 C82 C81 137.0(3) . . . . ?
Cu2 P3 C72 C71 -27.9(4) . . . . ?
Cu2 P3 C72 C67 149.9(3) . . . . ?
Cu2 N6 C61 C57 177.9(3) . . . . ?
Cu2 N6 C60 C62 -1.3(4) . . . . ?
Cu2 N6 C60 C59 -178.3(3) . . . . ?
Cu2 N5 C62 C60 1.0(4) . . . . ?
Cu2 N5 C62 C63 179.8(3) . . . . ?
Cu2 N5 C66 C65 -176.3(3) . . . . ?
P2 C43 C38 C39 -178.7(3) . . . . ?
P2 C43 C42 C41 178.9(3) . . . . ?
P2 C37 C32 O2 -6.5(5) . . . . ?
P2 C37 C32 C33 175.4(3) . . . . ?
P2 C37 C36 C35 -174.9(3) . . . . ?
P2 C44 C45 C46 -178.4(4) . . . . ?
P2 C44 C49 C48 -179.2(4) . . . . ?
P4 C97 C98 C99 -179.9(3) . . . . ?
P4 C97 C102 C101 -178.3(3) . . . . ?
P4 C94 C93 C92 -177.4(3) . . . . ?
P4 C94 C95 C96 178.1(3) . . . . ?
P4 C89 C88 C87 -174.6(3) . . . . ?
P4 C89 C90 O1 -0.3(5) . . . . ?
P4 C89 C90 C85 174.1(3) . . . . ?
P3 C76 C77 C78 179.0(3) . . . . ?
P3 C76 C75 C74 -178.7(4) . . . . ?
P3 C82 C81 C80 -176.2(3) . . . . ?
P3 C72 C71 C70 177.9(3) . . . . ?
P3 C72 C67 C68 -178.6(3) . . . . ?
P1 C23 C22 C21 179.5(3) . . . . ?
P1 C23 C24 C25 -179.6(4) . . . . ?
P1 C19 C18 C14 176.2(3) . . . . ?
P1 C19 C17 C16 -175.8(4) . . . . ?
P1 C29 C28 C27 -177.0(4) . . . . ?
O2 C30 C29 P1 2.1(5) . . . . ?
O2 C30 C29 C28 -174.8(4) . . . . ?
O2 C30 C31 C26 175.1(4) . . . . ?
O2 C32 C33 C34 -178.7(4) . . . . ?
O1 C83 C82 P3 -4.0(4) . . . . ?
O1 C83 C82 C81 179.3(3) . . . . ?
O1 C83 C84 C79 -179.9(3) . . . . ?
O1 C90 C85 C86 175.4(4) . . . . ?
N6 C61 C57 C56 178.3(4) . . . . ?
N6 C61 C57 C58 -0.6(6) . . . . ?
N6 C60 C62 N5 0.3(5) . . . . ?
N6 C60 C62 C63 -178.5(4) . . . . ?
N6 C60 C59 C58 0.6(6) . . . . ?
N1 C5 C4 C3 0.7(6) . . . . ?
N1 C1 C2 C3 -1.6(6) . . . . ?
N2 C6 C5 N1 14.9(5) . . . . ?
N2 C6 C5 C4 -163.7(4) . . . . ?
N2 C6 C7 C8 -1.2(6) . . . . ?
N5 C62 C63 C64 -3.5(6) . . . . ?
N5 C66 C65 C64 -2.5(7) . . . . ?
N8 N7 C54 C56 -0.4(5) . . . . ?
N7 N8 C55 C56 0.5(6) . . . . ?
N3 N4 C12 C11 0.0(6) . . . . ?
N3 C13 C11 C9 -178.6(4) . . . . ?
N3 C13 C11 C12 -0.3(5) . . . . ?
C6 N2 C10 C9 2.4(6) . . . . ?
C6 C5 C4 C3 179.2(4) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C97 P4 C94 C93 -158.2(3) . . . . ?
C97 P4 C94 C95 22.9(4) . . . . ?
C97 P4 C89 C88 -100.4(3) . . . . ?
C97 P4 C89 C90 84.3(3) . . . . ?
C97 C98 C99 C100 -2.5(6) . . . . ?
C97 C102 C101 C100 -1.4(6) . . . . ?
C94 P4 C97 C98 -104.3(3) . . . . ?
C94 P4 C97 C102 74.4(3) . . . . ?
C94 P4 C89 C88 5.8(4) . . . . ?
C94 P4 C89 C90 -169.5(3) . . . . ?
C94 C93 C92 C91 -0.4(6) . . . . ?
C94 C95 C96 C91 -1.0(7) . . . . ?
C43 P2 C37 C32 -163.9(3) . . . . ?
C43 P2 C37 C36 11.2(4) . . . . ?
C43 P2 C44 C45 80.6(4) . . . . ?
C43 P2 C44 C49 -99.8(4) . . . . ?
C43 C38 C39 C40 0.1(7) . . . . ?
C43 C42 C41 C40 -0.6(7) . . . . ?
C98 C97 C102 C101 0.4(6) . . . . ?
C98 C99 C100 C101 1.5(7) . . . . ?
C5 N1 C1 C2 1.6(6) . . . . ?
C5 C6 C7 C8 178.0(4) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
C83 O1 C90 C89 -88.5(4) . . . . ?
C83 O1 C90 C85 97.0(4) . . . . ?
C83 C82 C81 C80 0.3(6) . . . . ?
C83 C84 C79 C80 1.1(6) . . . . ?
C37 P2 C43 C38 85.7(3) . . . . ?
C37 P2 C43 C42 -93.5(4) . . . . ?
C37 P2 C44 C45 -172.7(3) . . . . ?
C37 P2 C44 C49 6.9(4) . . . . ?
C37 C32 C33 C34 -0.7(6) . . . . ?
C37 C36 C35 C34 0.1(7) . . . . ?
C61 N6 C60 C62 175.2(3) . . . . ?
C61 N6 C60 C59 -1.8(6) . . . . ?
C61 C57 C56 C54 -174.6(4) . . . . ?
C61 C57 C56 C55 2.3(7) . . . . ?
C61 C57 C58 C59 -0.6(6) . . . . ?
C89 P4 C97 C98 3.0(4) . . . . ?
C89 P4 C97 C102 -178.4(3) . . . . ?
C89 P4 C94 C93 93.9(3) . . . . ?
C89 P4 C94 C95 -85.0(3) . . . . ?
C89 C88 C87 C86 0.1(7) . . . . ?
C89 C90 C85 C86 1.0(6) . . . . ?
C60 N6 C61 C57 1.8(6) . . . . ?
C60 C62 C63 C64 175.3(4) . . . . ?
C60 C59 C58 C57 0.6(7) . . . . ?
C57 C56 C54 N7 178.2(4) . . . . ?
C57 C56 C55 N8 -178.2(4) . . . . ?
N4 N3 C13 C11 0.3(6) . . . . ?
C56 C57 C58 C59 -179.5(4) . . . . ?
C62 N5 C66 C65 0.2(6) . . . . ?
C62 C60 C59 C58 -176.2(4) . . . . ?
C62 C63 C64 C65 1.1(6) . . . . ?
C76 P3 C82 C83 80.6(3) . . . . ?
C76 P3 C82 C81 -103.0(3) . . . . ?
C76 P3 C72 C71 -148.7(3) . . . . ?
C76 P3 C72 C67 29.1(4) . . . . ?
C76 C77 C78 C73 -0.2(7) . . . . ?
C76 C75 C74 C73 -0.3(8) . . . . ?
C30 O2 C32 C37 147.5(3) . . . . ?
C30 O2 C32 C33 -34.4(5) . . . . ?
C30 C29 C28 C27 -0.1(7) . . . . ?
C30 C31 C26 C27 -0.4(8) . . . . ?
C32 O2 C30 C29 -92.5(4) . . . . ?
C32 O2 C30 C31 92.3(4) . . . . ?
C32 C37 C36 C35 0.2(6) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C102 C97 C98 C99 1.5(6) . . . . ?
C102 C101 C100 C99 0.4(7) . . . . ?
C9 C11 C12 N4 178.6(4) . . . . ?
C10 N2 C6 C5 179.7(3) . . . . ?
C10 N2 C6 C7 -1.1(5) . . . . ?
C10 C9 C8 C7 -0.9(6) . . . . ?
C10 C9 C11 C13 -32.1(7) . . . . ?
C10 C9 C11 C12 149.9(5) . . . . ?
C88 C89 C90 O1 -175.7(3) . . . . ?
C88 C89 C90 C85 -1.3(6) . . . . ?
C36 C37 C32 O2 178.2(3) . . . . ?
C36 C37 C32 C33 0.1(6) . . . . ?
C36 C35 C34 C33 -0.7(7) . . . . ?
C1 N1 C5 C6 -179.8(3) . . . . ?
C1 N1 C5 C4 -1.1(5) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C38 C43 C42 C41 -0.3(6) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C44 P2 C43 C38 -166.0(3) . . . . ?
C44 P2 C43 C42 14.8(4) . . . . ?
C44 P2 C37 C32 88.5(3) . . . . ?
C44 P2 C37 C36 -96.4(3) . . . . ?
C44 C45 C46 C47 -2.4(8) . . . . ?
C44 C49 C48 C47 -2.4(8) . . . . ?
C90 O1 C83 C82 143.4(3) . . . . ?
C90 O1 C83 C84 -38.5(5) . . . . ?
C90 C89 C88 C87 0.8(6) . . . . ?
C90 C85 C86 C87 -0.1(7) . . . . ?
C42 C43 C38 C39 0.5(6) . . . . ?
C23 P1 C19 C18 -152.2(3) . . . . ?
C23 P1 C19 C17 25.4(4) . . . . ?
C23 P1 C29 C30 87.7(4) . . . . ?
C23 P1 C29 C28 -95.5(4) . . . . ?
C23 C22 C21 C20 0.2(7) . . . . ?
C23 C24 C25 C20 0.2(8) . . . . ?
C66 N5 C62 C60 -176.0(3) . . . . ?
C66 N5 C62 C63 2.8(6) . . . . ?
C66 C65 C64 C63 1.7(7) . . . . ?
C7 C6 C5 N1 -164.3(3) . . . . ?
C7 C6 C5 C4 17.1(6) . . . . ?
C19 P1 C23 C22 71.9(3) . . . . ?
C19 P1 C23 C24 -108.7(4) . . . . ?
C19 P1 C29 C30 -165.7(3) . . . . ?
C19 P1 C29 C28 11.1(4) . . . . ?
C19 C18 C14 C15 -0.4(6) . . . . ?
C19 C17 C16 C15 -0.2(8) . . . . ?
C82 P3 C76 C77 -177.8(3) . . . . ?
C82 P3 C76 C75 1.2(4) . . . . ?
C82 P3 C72 C71 102.8(3) . . . . ?
C82 P3 C72 C67 -79.4(4) . . . . ?
C82 C83 C84 C79 -1.9(6) . . . . ?
C82 C81 C80 C79 -1.0(7) . . . . ?
C93 C94 C95 C96 -0.8(6) . . . . ?
C72 P3 C76 C77 73.2(3) . . . . ?
C72 P3 C76 C75 -107.8(4) . . . . ?
C72 P3 C82 C83 -171.8(3) . . . . ?
C72 P3 C82 C81 4.7(4) . . . . ?
C72 C71 C70 C69 0.4(7) . . . . ?
C72 C67 C68 C69 1.4(7) . . . . ?
C84 C83 C82 P3 177.9(3) . . . . ?
C84 C83 C82 C81 1.2(5) . . . . ?
C84 C79 C80 C81 0.3(7) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C22 C21 C20 C25 -0.2(7) . . . . ?
C54 C56 C55 N8 -0.7(5) . . . . ?
C29 P1 C23 C22 179.3(3) . . . . ?
C29 P1 C23 C24 -1.2(4) . . . . ?
C29 P1 C19 C18 99.9(3) . . . . ?
C29 P1 C19 C17 -82.5(4) . . . . ?
C29 C30 C31 C26 0.1(7) . . . . ?
C29 C28 C27 C26 -0.3(8) . . . . ?
C59 C60 C62 N5 177.2(4) . . . . ?
C59 C60 C62 C63 -1.6(6) . . . . ?
C18 C19 C17 C16 1.8(7) . . . . ?
C18 C14 C15 C16 1.9(7) . . . . ?
C8 C9 C10 N2 -1.4(6) . . . . ?
C8 C9 C11 C13 147.2(5) . . . . ?
C8 C9 C11 C12 -30.8(7) . . . . ?
C58 C57 C56 C54 4.2(7) . . . . ?
C58 C57 C56 C55 -178.9(5) . . . . ?
C85 C86 C87 C88 -0.4(7) . . . . ?
C77 C76 C75 C74 0.3(7) . . . . ?
C77 C78 C73 C74 0.3(8) . . . . ?
C71 C72 C67 C68 -0.8(6) . . . . ?
C71 C70 C69 C68 0.2(7) . . . . ?
C13 N3 N4 C12 -0.1(6) . . . . ?
C13 C11 C12 N4 0.2(6) . . . . ?
C11 C9 C10 N2 177.9(4) . . . . ?
C11 C9 C8 C7 179.8(4) . . . . ?
C55 N8 N7 C54 -0.1(6) . . . . ?
C55 C56 C54 N7 0.7(5) . . . . ?
C95 C94 C93 C92 1.5(6) . . . . ?
C31 C30 C29 P1 177.1(3) . . . . ?
C31 C30 C29 C28 0.1(6) . . . . ?
C31 C26 C27 C28 0.5(8) . . . . ?
C39 C40 C41 C42 1.2(7) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C75 C76 C77 C78 0.0(6) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C67 C72 C71 C70 -0.1(6) . . . . ?
C67 C68 C69 C70 -1.0(8) . . . . ?
C45 C44 C49 C48 0.4(7) . . . . ?
C45 C46 C47 C48 0.3(9) . . . . ?
C49 C44 C45 C46 2.0(7) . . . . ?
C92 C91 C96 C95 2.1(7) . . . . ?
C24 C23 C22 C21 0.1(6) . . . . ?
C78 C73 C74 C75 0.0(9) . . . . ?
C96 C91 C92 C93 -1.4(7) . . . . ?
C17 C19 C18 C14 -1.5(6) . . . . ?
C46 C47 C48 C49 2.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.318 0.206 0.761 262.6 63.2 ?
2 0.318 0.794 0.239 262.6 63.8 ?
3 0.426 0.321 0.080 13.8 0.0 ?
4 0.574 0.679 0.920 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.985
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_20210701li_lidz7493_0m
_database_code_depnum_ccdc_archive 'CCDC 2189642'
loop_
_audit_author_name
_audit_author_address
'Jin Tong'
;Beijing University of Technology
China
;
_audit_update_record             
;
2023-01-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C43 H38 Cu N6 P2, B F4, 0.25(C6 H14 O), 0.25(H2 O)'
_chemical_formula_sum            'C44.50 H42 B Cu F4 N6 O0.50 P2'
_chemical_formula_weight         881.13
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1862(6)
_cell_length_b                   20.5002(7)
_cell_length_c                   25.9562(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.9590(10)
_cell_angle_gamma                90
_cell_volume                     9304.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1495 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.6986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10018
_reflns_number_total             18247
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         18247
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.037
_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)+(0.1897P)²+19.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3482
_refine_special_details          ?
_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, All O(H,H) groups
2. Restrained distances
 C88-C87 = C89-C87
 1.55 with sigma of 0.02
 O1-C87
 1.41 with sigma of 0.02
 C39-C38 = C40-C39 = C41-C40 = C42-C41 = C43-C42 = C43-C38
 1.38 with sigma of 0.02
 C76-C75 = C77-C76 = C78-C77 = C79-C78 = C80-C79 = C80-C75
 1.38 with sigma of 0.02
 C88-C89
 2.55 with sigma of 0.04
 C88-O1 \\sim O1-C89
 with sigma of 0.02
 C39-C38 \\sim C40-C39 \\sim C41-C40 \\sim C42-C41 \\sim C43-C42 \\sim C43-C38
 with sigma of 0.01
 C76-C75 \\sim C77-C76 \\sim C78-C77 \\sim C79-C78 \\sim C80-C79 \\sim C80-C75
 with sigma of 0.02
3. Rigid bond restraints
 C60, C61, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C67, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C87 \\sim C88 \\sim C89: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: O2(0.25) H2A(0.25) H2B(0.25) O3(0.25) H3A(0.25) H3B(0.25)
6.a Riding coordinates:
 C87(H87), O2(H2A,H2B), O3(H3A,H3B)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B)
6.c Me refined with riding coordinates:
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C)
6.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  N10(H10A), N12(H12A), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51),
 C52(H52), C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
6.e Fitted hexagon refined as free rotating group:
 C60(C61,C62,C63,C64,C65), C66(C67,C68,C69,C70,C71), C81(C82,C83,C84,C85,C86)
;
_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
Cu1 Cu 0.55583(5) -0.39934(4) 0.79324(3) 0.0537(3) Uani 1 1 d . . . . .
P1 P 0.58086(11) -0.36866(9) 0.87957(7) 0.0568(5) Uani 1 1 d . . . . .
P2 P 0.62342(11) -0.49280(9) 0.80022(7) 0.0592(5) Uani 1 1 d . . . . .
N1 N 0.4445(3) -0.4110(3) 0.7467(2) 0.0582(15) Uani 1 1 d . . . . .
N2 N 0.5513(3) -0.3300(3) 0.7348(2) 0.0518(13) Uani 1 1 d . . . . .
N3 N 0.1266(3) -0.4840(3) 0.5789(2) 0.0691(18) Uani 1 1 d . . . . .
H3 H 0.088317 -0.510156 0.569054 0.083 Uiso 1 1 calc R U . . .
N4 N 0.1402(3) -0.4328(3) 0.5498(2) 0.0649(16) Uani 1 1 d . . . . .
N5 N 0.5264(3) -0.0957(3) 0.5662(2) 0.0663(17) Uani 1 1 d . . . . .
H5 H 0.546799 -0.062592 0.555167 0.080 Uiso 1 1 calc R U . . .
N6 N 0.4550(3) -0.1177(3) 0.5459(2) 0.0516(13) Uani 1 1 d . . . . .
C1 C 0.3936(4) -0.4568(4) 0.7519(3) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.406023 -0.483056 0.782252 0.086 Uiso 1 1 calc R U . . .
C2 C 0.3250(4) -0.4665(4) 0.7150(3) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.291847 -0.498519 0.720680 0.088 Uiso 1 1 calc R U . . .
C3 C 0.3045(4) -0.4285(4) 0.6690(3) 0.0620(19) Uani 1 1 d . . . . .
C4 C 0.3564(4) -0.3805(3) 0.6637(3) 0.0562(17) Uani 1 1 d . . . . .
H4 H 0.345188 -0.353547 0.633769 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4245(4) -0.3734(3) 0.7031(2) 0.0491(15) Uani 1 1 d . . . . .
C6 C 0.2329(4) -0.4389(4) 0.6264(3) 0.0613(19) Uani 1 1 d . . . . .
C7 C 0.1804(5) -0.4879(4) 0.6244(3) 0.076(2) Uani 1 1 d . . . . .
H7 H 0.182625 -0.518721 0.651060 0.091 Uiso 1 1 calc R U . . .
C8 C 0.2060(4) -0.4053(3) 0.5792(3) 0.0601(18) Uani 1 1 d . . . . .
H8 H 0.229504 -0.369071 0.568979 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6058(4) -0.2875(4) 0.7300(3) 0.0628(19) Uani 1 1 d . . . . .
H9 H 0.653758 -0.289882 0.754595 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5937(4) -0.2409(4) 0.6907(3) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.633690 -0.213666 0.688588 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5235(4) -0.2340(3) 0.6545(2) 0.0508(15) Uani 1 1 d . . . . .
C12 C 0.4664(4) -0.2774(3) 0.6587(3) 0.0523(16) Uani 1 1 d . . . . .
H12 H 0.417647 -0.274447 0.635130 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4829(4) -0.3247(3) 0.6980(2) 0.0516(16) Uani 1 1 d . . . . .
C14 C 0.5088(4) -0.1833(3) 0.6133(3) 0.0531(16) Uani 1 1 d . . . . .
C15 C 0.5593(4) -0.1341(4) 0.6061(3) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.609609 -0.129684 0.626915 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4426(4) -0.1698(3) 0.5733(3) 0.0535(16) Uani 1 1 d . . . . .
H16 H 0.397105 -0.193182 0.566536 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5124(5) -0.3223(4) 0.9032(3) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.4352(5) -0.3282(4) 0.8771(4) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.419940 -0.355032 0.847154 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3798(6) -0.2949(5) 0.8949(5) 0.096(3) Uani 1 1 d . . . . .
H19 H 0.328205 -0.300334 0.877498 0.116 Uiso 1 1 calc R U . . .
C20 C 0.4018(7) -0.2547(5) 0.9375(5) 0.101(3) Uani 1 1 d . . . . .
H20 H 0.365328 -0.231496 0.948995 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4765(7) -0.2481(6) 0.9635(5) 0.106(3) Uani 1 1 d . . . . .
H21 H 0.490768 -0.220532 0.993000 0.127 Uiso 1 1 calc R U . . .
C22 C 0.5327(6) -0.2814(5) 0.9472(4) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.583909 -0.276147 0.965821 0.105 Uiso 1 1 calc R U . . .
C23 C 0.6692(5) -0.3231(4) 0.9058(3) 0.0648(19) Uani 1 1 d . . . . .
C24 C 0.7265(5) -0.3408(5) 0.9512(3) 0.086(3) Uani 1 1 d . . . . .
H24 H 0.719567 -0.377322 0.970663 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7941(6) -0.3050(6) 0.9682(5) 0.111(4) Uani 1 1 d . . . . .
H25 H 0.830806 -0.316493 0.999587 0.134 Uiso 1 1 calc R U . . .
C26 C 0.8056(7) -0.2548(7) 0.9396(5) 0.122(4) Uani 1 1 d . . . . .
H26 H 0.851593 -0.232137 0.950240 0.146 Uiso 1 1 calc R U . . .
C27 C 0.7501(7) -0.2350(6) 0.8937(4) 0.122(5) Uani 1 1 d . . . . .
H27 H 0.758870 -0.199103 0.874301 0.147 Uiso 1 1 calc R U . . .
C28 C 0.6802(6) -0.2696(5) 0.8767(3) 0.089(3) Uani 1 1 d . . . . .
H28 H 0.642384 -0.256421 0.846507 0.107 Uiso 1 1 calc R U . . .
C29 C 0.5934(5) -0.4416(4) 0.9224(3) 0.0663(19) Uani 1 1 d . . . . .
H29A H 0.610317 -0.427787 0.959571 0.080 Uiso 1 1 calc R U . . .
H29B H 0.543928 -0.462446 0.917100 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6497(5) -0.4923(4) 0.9130(3) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.695653 -0.469863 0.910608 0.079 Uiso 1 1 calc R U . . .
H30B H 0.663922 -0.520908 0.943874 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6204(5) -0.5339(4) 0.8630(3) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.568063 -0.546538 0.860131 0.081 Uiso 1 1 calc R U . . .
H31B H 0.650810 -0.573387 0.866988 0.081 Uiso 1 1 calc R U . . .
C32 C 0.7262(5) -0.4855(4) 0.8098(3) 0.069(2) Uani 1 1 d . . . . .
C33 C 0.7608(5) -0.4245(5) 0.8198(3) 0.078(2) Uani 1 1 d . . . . .
H33 H 0.730847 -0.387559 0.818767 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8409(6) -0.4182(6) 0.8314(5) 0.100(3) Uani 1 1 d . . . . .
H34 H 0.863233 -0.377130 0.837668 0.120 Uiso 1 1 calc R U . . .
C35 C 0.8848(7) -0.4706(7) 0.8336(6) 0.128(4) Uani 1 1 d . . . . .
H35 H 0.937607 -0.465675 0.841959 0.154 Uiso 1 1 calc R U . . .
C36 C 0.8535(7) -0.5317(7) 0.8236(6) 0.134(5) Uani 1 1 d . . . . .
H36 H 0.884680 -0.567914 0.824525 0.161 Uiso 1 1 calc R U . . .
C37 C 0.7736(6) -0.5390(5) 0.8118(5) 0.111(4) Uani 1 1 d . . . . .
H37 H 0.752217 -0.580401 0.805327 0.133 Uiso 1 1 calc R U . . .
C38 C 0.5948(4) -0.5584(4) 0.7511(3) 0.071(2) Uani 1 1 d D . . . .
C39 C 0.6285(7) -0.5670(5) 0.7105(4) 0.113(4) Uani 1 1 d D . . . .
H39 H 0.666686 -0.538234 0.707532 0.136 Uiso 1 1 calc R U . . .
C40 C 0.6077(7) -0.6167(6) 0.6739(5) 0.125(4) Uani 1 1 d D . . . .
H40 H 0.633520 -0.622449 0.647884 0.150 Uiso 1 1 calc R U . . .
C41 C 0.5495(6) -0.6575(5) 0.6755(4) 0.106(3) Uani 1 1 d D . . . .
H41 H 0.531420 -0.688526 0.648931 0.128 Uiso 1 1 calc R U . . .
C42 C 0.5187(7) -0.6514(5) 0.7173(4) 0.106(3) Uani 1 1 d D . . . .
H42 H 0.481629 -0.681049 0.720758 0.127 Uiso 1 1 calc R U . . .
C43 C 0.5407(5) -0.6029(4) 0.7543(4) 0.089(3) Uani 1 1 d D . . . .
H43 H 0.518175 -0.600109 0.782326 0.107 Uiso 1 1 calc R U . . .
Cu2 Cu 1.02793(5) 0.13050(5) 0.80202(3) 0.0650(3) Uani 1 1 d . . . . .
P3 P 1.11276(13) 0.07572(14) 0.86432(10) 0.0880(8) Uani 1 1 d . . . . .
P4 P 0.97967(17) 0.20467(12) 0.84854(8) 0.0862(8) Uani 1 1 d . . . . .
N7 N 1.0466(3) 0.1756(3) 0.7360(2) 0.0608(15) Uani 1 1 d . . . . .
N8 N 0.9429(3) 0.0897(3) 0.7425(2) 0.0591(15) Uani 1 1 d . . . . .
N9 N 1.0288(3) 0.4087(3) 0.5696(2) 0.0603(15) Uani 1 1 d . . . . .
N10 N 0.9659(3) 0.3783(3) 0.5407(2) 0.0608(16) Uani 1 1 d . . . . .
H10A H 0.935227 0.393322 0.511745 0.073 Uiso 1 1 calc R U . . .
N11 N 0.6308(3) 0.0068(3) 0.5726(2) 0.0590(15) Uani 1 1 d . . . . .
N12 N 0.6480(3) 0.0529(3) 0.5401(2) 0.0573(14) Uani 1 1 d . . . . .
H12A H 0.620865 0.064000 0.508689 0.069 Uiso 1 1 calc R U . . .
C44 C 1.1004(4) 0.2199(4) 0.7345(3) 0.070(2) Uani 1 1 d . . . . .
H44 H 1.144361 0.221346 0.763121 0.084 Uiso 1 1 calc R U . . .
C45 C 1.0942(4) 0.2631(4) 0.6932(3) 0.069(2) Uani 1 1 d . . . . .
H45 H 1.133747 0.292132 0.693896 0.083 Uiso 1 1 calc R U . . .
C46 C 1.0289(4) 0.2635(3) 0.6503(3) 0.0591(18) Uani 1 1 d . . . . .
C47 C 0.9743(4) 0.2160(3) 0.6498(2) 0.0519(16) Uani 1 1 d . . . . .
H47 H 0.930670 0.213351 0.621024 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9850(4) 0.1726(3) 0.6922(2) 0.0510(16) Uani 1 1 d . . . . .
C49 C 1.0164(4) 0.3148(4) 0.6095(3) 0.0572(17) Uani 1 1 d . . . . .
C50 C 1.0602(4) 0.3703(4) 0.6109(3) 0.0633(19) Uani 1 1 d . . . . .
H50 H 1.105393 0.379371 0.637126 0.076 Uiso 1 1 calc R U . . .
C51 C 0.9575(4) 0.3215(4) 0.5630(3) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.918684 0.291363 0.549696 0.078 Uiso 1 1 calc R U . . .
C52 C 0.8932(4) 0.0432(4) 0.7474(3) 0.068(2) Uani 1 1 d . . . . .
H52 H 0.903174 0.020463 0.779518 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8289(4) 0.0275(4) 0.7077(3) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.797162 -0.005965 0.712792 0.078 Uiso 1 1 calc R U . . .
C54 C 0.8113(4) 0.0623(3) 0.6595(2) 0.0500(15) Uani 1 1 d . . . . .
C55 C 0.8627(4) 0.1089(3) 0.6537(3) 0.0497(15) Uani 1 1 d . . . . .
H55 H 0.853807 0.132033 0.621763 0.060 Uiso 1 1 calc R U . . .
C56 C 0.9282(4) 0.1220(3) 0.6955(3) 0.0510(15) Uani 1 1 d . . . . .
C57 C 0.7424(3) 0.0487(3) 0.6179(2) 0.0481(14) Uani 1 1 d . . . . .
C58 C 0.6867(4) 0.0030(4) 0.6190(3) 0.064(2) Uani 1 1 d . . . . .
H58 H 0.687578 -0.025394 0.647141 0.076 Uiso 1 1 calc R U . . .
C59 C 0.7154(4) 0.0772(3) 0.5669(3) 0.0540(16) Uani 1 1 d . . . . .
H59 H 0.741483 0.109180 0.553513 0.065 Uiso 1 1 calc R U . . .
C60 C 1.1282(6) -0.0118(3) 0.8575(4) 0.128(3) Uani 1 1 d G U . . .
C61 C 1.0977(6) -0.0418(5) 0.8082(3) 0.172(4) Uani 1 1 d G U . . .
H61 H 1.067407 -0.018115 0.779669 0.206 Uiso 1 1 calc R U . . .
C62 C 1.1125(7) -0.1074(5) 0.8016(4) 0.190(4) Uani 1 1 d G U . . .
H62 H 1.092098 -0.127506 0.768685 0.227 Uiso 1 1 calc R U . . .
C63 C 1.1577(6) -0.1429(4) 0.8443(5) 0.171(4) Uani 1 1 d G U . . .
H63 H 1.167644 -0.186714 0.839916 0.205 Uiso 1 1 calc R U . . .
C64 C 1.1882(5) -0.1128(4) 0.8936(4) 0.154(4) Uani 1 1 d G U . . .
H64 H 1.218500 -0.136530 0.922131 0.185 Uiso 1 1 calc R U . . .
C65 C 1.1734(6) -0.0473(4) 0.9002(3) 0.142(3) Uani 1 1 d G U . . .
H65 H 1.193808 -0.027138 0.933116 0.170 Uiso 1 1 calc R U . . .
C66 C 1.2113(3) 0.1020(5) 0.8754(3) 0.162(4) Uani 1 1 d G U . . .
C67 C 1.2581(4) 0.1233(6) 0.9243(3) 0.169(4) Uani 1 1 d G U . . .
H67 H 1.238575 0.127316 0.953672 0.203 Uiso 1 1 calc R U . . .
C68 C 1.3342(4) 0.1387(6) 0.9292(3) 0.178(4) Uani 1 1 d G U . . .
H68 H 1.365531 0.152975 0.961880 0.214 Uiso 1 1 calc R U . . .
C69 C 1.3634(4) 0.1327(6) 0.8852(4) 0.192(5) Uani 1 1 d G U . . .
H69 H 1.414292 0.143012 0.888520 0.230 Uiso 1 1 calc R U . . .
C70 C 1.3166(5) 0.1114(6) 0.8364(4) 0.191(4) Uani 1 1 d G U . . .
H70 H 1.336098 0.107391 0.806953 0.229 Uiso 1 1 calc R U . . .
C71 C 1.2405(5) 0.0960(6) 0.8314(3) 0.179(4) Uani 1 1 d G U . . .
H71 H 1.209141 0.081732 0.798744 0.215 Uiso 1 1 calc R U . . .
C72 C 1.0895(5) 0.0818(6) 0.9290(4) 0.096(3) Uani 1 1 d . . . . .
H72A H 1.046405 0.053313 0.927549 0.115 Uiso 1 1 calc R U . . .
H72B H 1.132692 0.065104 0.956693 0.115 Uiso 1 1 calc R U . . .
C73 C 1.0703(7) 0.1489(6) 0.9459(3) 0.112(4) Uani 1 1 d . . . . .
H73A H 1.107700 0.179726 0.940054 0.134 Uiso 1 1 calc R U . . .
H73B H 1.074934 0.148155 0.984014 0.134 Uiso 1 1 calc R U . . .
C74 C 0.9899(7) 0.1735(5) 0.9163(4) 0.099(3) Uani 1 1 d . . . . .
H74A H 0.975954 0.207957 0.937432 0.119 Uiso 1 1 calc R U . . .
H74B H 0.953914 0.138053 0.914104 0.119 Uiso 1 1 calc R U . . .
C75 C 0.8795(7) 0.2294(5) 0.8259(3) 0.105(3) Uani 1 1 d D U . . .
C76 C 0.8399(7) 0.2534(6) 0.8599(5) 0.119(3) Uani 1 1 d D U . . .
H76 H 0.864421 0.257178 0.896237 0.143 Uiso 1 1 calc R U . . .
C77 C 0.7651(7) 0.2717(6) 0.8410(5) 0.130(3) Uani 1 1 d D U . . .
H77 H 0.740623 0.287730 0.865423 0.156 Uiso 1 1 calc R U . . .
C78 C 0.7239(8) 0.2678(7) 0.7883(5) 0.138(3) Uani 1 1 d D U . . .
H78 H 0.671984 0.277200 0.776237 0.165 Uiso 1 1 calc R U . . .
C79 C 0.7666(8) 0.2490(8) 0.7557(6) 0.160(4) Uani 1 1 d D U . . .
H79 H 0.744111 0.251034 0.718954 0.192 Uiso 1 1 calc R U . . .
C80 C 0.8413(8) 0.2269(7) 0.7730(4) 0.143(4) Uani 1 1 d D U . . .
H80 H 0.865322 0.210445 0.748388 0.172 Uiso 1 1 calc R U . . .
C81 C 1.0406(7) 0.2799(4) 0.8620(5) 0.179(5) Uani 1 1 d G U . . .
C82 C 1.1160(7) 0.2773(5) 0.8598(5) 0.205(5) Uani 1 1 d G U . . .
H82 H 1.136035 0.238361 0.851136 0.246 Uiso 1 1 calc R U . . .
C83 C 1.1614(6) 0.3329(6) 0.8704(6) 0.223(5) Uani 1 1 d G U . . .
H83 H 1.211898 0.331124 0.868857 0.267 Uiso 1 1 calc R U . . .
C84 C 1.1315(7) 0.3911(5) 0.8833(6) 0.223(6) Uani 1 1 d G U . . .
H84 H 1.161876 0.428247 0.890355 0.268 Uiso 1 1 calc R U . . .
C85 C 1.0560(7) 0.3937(4) 0.8855(6) 0.207(5) Uani 1 1 d G U . . .
H85 H 1.035990 0.432608 0.894133 0.249 Uiso 1 1 calc R U . . .
C86 C 1.0106(6) 0.3381(6) 0.8749(5) 0.200(5) Uani 1 1 d G U . . .
H86 H 0.960125 0.339846 0.876412 0.240 Uiso 1 1 calc R U . . .
F1 F 0.7401(3) 0.1719(2) 0.47056(19) 0.0832(14) Uani 1 1 d . . . . .
F2 F 0.7125(4) 0.2770(3) 0.4732(3) 0.123(2) Uani 1 1 d . . . . .
F3 F 0.8327(3) 0.2474(3) 0.4773(2) 0.1064(19) Uani 1 1 d . . . . .
F4 F 0.7872(3) 0.2265(3) 0.54791(19) 0.0921(15) Uani 1 1 d . . . . .
B1 B 0.7681(5) 0.2303(5) 0.4925(4) 0.075(3) Uani 1 1 d . . . . .
F5 F 1.1996(3) 0.4057(2) 0.71991(18) 0.0801(13) Uani 1 1 d . . . . .
F6 F 1.3090(3) 0.4061(2) 0.7844(2) 0.1010(19) Uani 1 1 d . . . . .
F7 F 1.2433(4) 0.3162(4) 0.7663(5) 0.217(6) Uani 1 1 d . . . . .
F8 F 1.2962(6) 0.3494(6) 0.7144(3) 0.230(6) Uani 1 1 d . . . . .
B2 B 1.2614(5) 0.3705(4) 0.7469(3) 0.059(2) Uani 1 1 d . . . . .
O1 O 1.000000 0.000000 0.500000 0.271(8) Uani 1 2 d DS U P . .
C87 C 0.9470(10) 0.0448(9) 0.5029(11) 0.272(8) Uani 1 1 d D U . . .
H87 H 0.944641 0.058068 0.466204 0.326 Uiso 1 1 d R U . . .
C88 C 0.9768(13) 0.1097(9) 0.5243(10) 0.283(9) Uani 1 1 d D U . . .
H88A H 0.934838 0.137911 0.524734 0.425 Uiso 1 1 calc R U . . .
H88B H 1.009467 0.104881 0.560084 0.425 Uiso 1 1 calc R U . . .
H88C H 1.005465 0.128389 0.501904 0.425 Uiso 1 1 calc R U . . .
C89 C 0.8647(9) 0.0264(12) 0.4819(11) 0.289(9) Uani 1 1 d D U . . .
H89A H 0.833176 0.062409 0.486345 0.433 Uiso 1 1 calc R U . . .
H89B H 0.853830 0.015719 0.444559 0.433 Uiso 1 1 calc R U . . .
H89C H 0.854111 -0.010650 0.501306 0.433 Uiso 1 1 calc R U . . .
O2 O 1.435(3) -0.004(2) 1.0290(15) 0.165(14) Uani 0.25 1 d . U P . .
H2A H 1.456061 -0.028667 1.055445 0.247 Uiso 0.25 1 d R U P . .
H2B H 1.387051 -0.006487 1.022285 0.247 Uiso 0.25 1 d R U P . .
O3 O 1.283(2) 0.0689(17) 1.0587(15) 0.148(12) Uani 0.25 1 d . U P . .
H3A H 1.293280 0.076417 1.029068 0.222 Uiso 0.25 1 d R U P . .
H3B H 1.237860 0.081078 1.056518 0.222 Uiso 0.25 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.250(2) . ?
Cu1 P2 2.257(2) . ?
Cu1 N1 2.067(5) . ?
Cu1 N2 2.064(5) . ?
P1 C17 1.802(9) . ?
P1 C23 1.821(8) . ?
P1 C29 1.841(7) . ?
P2 C31 1.848(7) . ?
P2 C32 1.823(8) . ?
P2 C38 1.827(8) . ?
N1 C1 1.351(8) . ?
N1 C5 1.333(8) . ?
N2 C9 1.352(8) . ?
N2 C13 1.348(8) . ?
N3 H3 0.8600 . ?
N3 N4 1.357(8) . ?
N3 C7 1.312(9) . ?
N4 C8 1.353(8) . ?
N5 H5 0.8600 . ?
N5 N6 1.338(7) . ?
N5 C15 1.306(9) . ?
N6 C16 1.336(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(10) . ?
C3 C4 1.395(9) . ?
C3 C6 1.473(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C5 C13 1.489(9) . ?
C6 C7 1.377(9) . ?
C6 C8 1.374(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.370(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(9) . ?
C11 C12 1.393(9) . ?
C11 C14 1.462(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(9) . ?
C14 C15 1.412(9) . ?
C14 C16 1.384(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.387(12) . ?
C17 C22 1.383(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.348(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.347(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(11) . ?
C23 C28 1.375(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.321(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.416(13) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.525(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.522(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.392(12) . ?
C32 C37 1.386(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.409(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.330(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(17) . ?
C36 H36 0.9300 . ?
C36 C37 1.409(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(7) . ?
C38 C43 1.362(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.359(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.355(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(7) . ?
C43 H43 0.9300 . ?
Cu2 P3 2.210(2) . ?
Cu2 P4 2.263(3) . ?
Cu2 N7 2.056(6) . ?
Cu2 N8 2.041(5) . ?
P3 C60 1.832(8) . ?
P3 C66 1.816(6) . ?
P3 C72 1.844(11) . ?
P4 C74 1.831(9) . ?
P4 C75 1.826(12) . ?
P4 C81 1.875(7) . ?
N7 C44 1.343(9) . ?
N7 C48 1.361(8) . ?
N8 C52 1.343(9) . ?
N8 C56 1.348(8) . ?
N9 N10 1.339(7) . ?
N9 C50 1.326(9) . ?
N10 H10A 0.8600 . ?
N10 C51 1.328(9) . ?
N11 N12 1.358(7) . ?
N11 C58 1.348(8) . ?
N12 H12A 0.8600 . ?
N12 C59 1.329(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(9) . ?
C46 C47 1.387(9) . ?
C46 C49 1.465(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(8) . ?
C48 C56 1.482(9) . ?
C49 C50 1.385(9) . ?
C49 C51 1.382(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.366(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.400(9) . ?
C54 C55 1.372(9) . ?
C54 C57 1.439(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.399(9) . ?
C57 C58 1.387(9) . ?
C57 C59 1.407(9) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C71 1.3900 . ?
C71 H71 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.514(15) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.538(15) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.372(10) . ?
C75 C80 1.360(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.366(10) . ?
C77 H77 0.9300 . ?
C77 C78 1.367(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.353(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.384(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C86 1.3900 . ?
C86 H86 0.9300 . ?
F1 B1 1.363(11) . ?
F2 B1 1.382(12) . ?
F3 B1 1.384(10) . ?
F4 B1 1.385(11) . ?
F5 B2 1.356(9) . ?
F6 B2 1.327(9) . ?
F7 B2 1.301(10) . ?
F8 B2 1.264(12) . ?
O1 C87 1.349(15) 3_756 ?
O1 C87 1.349(15) . ?
C87 H87 0.9804 . ?
C87 C88 1.486(17) . ?
C87 C89 1.495(16) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
O2 H2A 0.8505 . ?
O2 H2B 0.8504 . ?
O3 H3A 0.8506 . ?
O3 H3B 0.8499 . ?

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
P1 Cu1 P2 101.58(7) . . ?
N1 Cu1 P1 120.81(18) . . ?
N1 Cu1 P2 111.91(18) . . ?
N2 Cu1 P1 119.75(16) . . ?
N2 Cu1 P2 123.66(17) . . ?
N2 Cu1 N1 79.3(2) . . ?
C17 P1 Cu1 121.1(3) . . ?
C17 P1 C23 102.9(4) . . ?
C17 P1 C29 101.8(4) . . ?
C23 P1 Cu1 115.6(2) . . ?
C23 P1 C29 104.0(4) . . ?
C29 P1 Cu1 109.4(3) . . ?
C31 P2 Cu1 108.1(3) . . ?
C32 P2 Cu1 117.2(3) . . ?
C32 P2 C31 101.2(4) . . ?
C32 P2 C38 103.8(4) . . ?
C38 P2 Cu1 121.6(3) . . ?
C38 P2 C31 102.0(3) . . ?
C1 N1 Cu1 127.6(5) . . ?
C5 N1 Cu1 115.1(4) . . ?
C5 N1 C1 116.8(6) . . ?
C9 N2 Cu1 129.0(4) . . ?
C13 N2 Cu1 114.7(4) . . ?
C13 N2 C9 116.2(5) . . ?
N4 N3 H3 125.0 . . ?
C7 N3 H3 125.0 . . ?
C7 N3 N4 110.1(6) . . ?
C8 N4 N3 106.0(5) . . ?
N6 N5 H5 126.5 . . ?
C15 N5 H5 126.5 . . ?
C15 N5 N6 107.0(5) . . ?
C16 N6 N5 110.4(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(7) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.8(6) . . ?
C2 C3 C6 122.5(6) . . ?
C4 C3 C6 120.7(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 C13 115.3(5) . . ?
C4 C5 C13 121.4(6) . . ?
C7 C6 C3 126.5(7) . . ?
C8 C6 C3 128.4(6) . . ?
C8 C6 C7 105.0(6) . . ?
N3 C7 C6 109.1(7) . . ?
N3 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
N4 C8 C6 109.7(6) . . ?
N4 C8 H8 125.2 . . ?
C6 C8 H8 125.2 . . ?
N2 C9 H9 118.4 . . ?
N2 C9 C10 123.1(6) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 117.1(6) . . ?
C10 C11 C14 121.6(6) . . ?
C12 C11 C14 121.3(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
N2 C13 C5 115.1(5) . . ?
N2 C13 C12 123.4(6) . . ?
C12 C13 C5 121.5(5) . . ?
C15 C14 C11 127.6(6) . . ?
C16 C14 C11 129.6(6) . . ?
C16 C14 C15 102.8(6) . . ?
N5 C15 C14 111.3(6) . . ?
N5 C15 H15 124.4 . . ?
C14 C15 H15 124.4 . . ?
N6 C16 C14 108.6(5) . . ?
N6 C16 H16 125.7 . . ?
C14 C16 H16 125.7 . . ?
C18 C17 P1 119.3(7) . . ?
C22 C17 P1 123.3(7) . . ?
C22 C17 C18 117.4(8) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(10) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(10) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(11) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(11) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C21 119.9(10) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 P1 124.1(6) . . ?
C28 C23 P1 116.8(6) . . ?
C28 C23 C24 119.1(8) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(9) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(10) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(10) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 118.8(9) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
P1 C29 H29A 108.4 . . ?
P1 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 P1 115.6(5) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C29 115.2(6) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
P2 C31 H31A 108.7 . . ?
P2 C31 H31B 108.7 . . ?
C30 C31 P2 114.1(5) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 P2 119.6(7) . . ?
C37 C32 P2 123.0(7) . . ?
C37 C32 C33 117.3(8) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(9) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(11) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(11) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(11) . . ?
C37 C36 H36 120.4 . . ?
C32 C37 C36 121.3(10) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 P2 122.1(6) . . ?
C43 C38 P2 121.5(6) . . ?
C43 C38 C39 116.4(8) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(9) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(10) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 121.1 . . ?
C42 C41 C40 117.7(10) . . ?
C42 C41 H41 121.1 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 121.5(9) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
P3 Cu2 P4 104.25(11) . . ?
N7 Cu2 P3 126.59(18) . . ?
N7 Cu2 P4 108.65(19) . . ?
N8 Cu2 P3 125.26(19) . . ?
N8 Cu2 P4 110.8(2) . . ?
N8 Cu2 N7 79.5(2) . . ?
C60 P3 Cu2 121.4(3) . . ?
C60 P3 C72 103.5(5) . . ?
C66 P3 Cu2 115.1(3) . . ?
C66 P3 C60 97.8(5) . . ?
C66 P3 C72 107.4(4) . . ?
C72 P3 Cu2 110.1(3) . . ?
C74 P4 Cu2 109.0(4) . . ?
C74 P4 C81 102.0(5) . . ?
C75 P4 Cu2 120.9(3) . . ?
C75 P4 C74 103.6(5) . . ?
C75 P4 C81 108.5(6) . . ?
C81 P4 Cu2 110.9(4) . . ?
C44 N7 Cu2 128.1(5) . . ?
C44 N7 C48 116.5(6) . . ?
C48 N7 Cu2 112.9(4) . . ?
C52 N8 Cu2 127.4(5) . . ?
C52 N8 C56 117.6(6) . . ?
C56 N8 Cu2 113.9(4) . . ?
C50 N9 N10 106.8(5) . . ?
N9 N10 H10A 124.9 . . ?
C51 N10 N9 110.3(5) . . ?
C51 N10 H10A 124.9 . . ?
C58 N11 N12 110.5(5) . . ?
N11 N12 H12A 127.1 . . ?
C59 N12 N11 105.9(5) . . ?
C59 N12 H12A 127.1 . . ?
N7 C44 H44 118.1 . . ?
N7 C44 C45 123.7(6) . . ?
C45 C44 H44 118.1 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 117.2(6) . . ?
C45 C46 C49 120.9(6) . . ?
C47 C46 C49 121.8(6) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
N7 C48 C47 122.5(6) . . ?
N7 C48 C56 114.2(5) . . ?
C47 C48 C56 123.2(5) . . ?
C50 C49 C46 126.6(6) . . ?
C51 C49 C46 129.2(6) . . ?
C51 C49 C50 104.1(6) . . ?
N9 C50 C49 110.5(6) . . ?
N9 C50 H50 124.8 . . ?
C49 C50 H50 124.8 . . ?
N10 C51 C49 108.3(6) . . ?
N10 C51 H51 125.8 . . ?
C49 C51 H51 125.8 . . ?
N8 C52 H52 118.2 . . ?
N8 C52 C53 123.7(6) . . ?
C53 C52 H52 118.2 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C57 120.7(6) . . ?
C55 C54 C53 117.2(6) . . ?
C55 C54 C57 122.1(6) . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
N8 C56 C48 115.3(5) . . ?
N8 C56 C55 121.4(6) . . ?
C55 C56 C48 123.3(6) . . ?
C58 C57 C54 127.3(6) . . ?
C58 C57 C59 103.4(5) . . ?
C59 C57 C54 129.2(6) . . ?
N11 C58 C57 108.5(6) . . ?
N11 C58 H58 125.7 . . ?
C57 C58 H58 125.7 . . ?
N12 C59 C57 111.7(6) . . ?
N12 C59 H59 124.2 . . ?
C57 C59 H59 124.2 . . ?
C61 C60 P3 119.4(5) . . ?
C61 C60 C65 120.0 . . ?
C65 C60 P3 120.5(5) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 P3 124.6(5) . . ?
C67 C66 C71 120.0 . . ?
C71 C66 P3 115.3(5) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
P3 C72 H72A 108.0 . . ?
P3 C72 H72B 108.0 . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 P3 117.0(6) . . ?
C73 C72 H72A 108.0 . . ?
C73 C72 H72B 108.0 . . ?
C72 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
C72 C73 C74 114.6(8) . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
P4 C74 H74A 108.5 . . ?
P4 C74 H74B 108.5 . . ?
C73 C74 P4 115.2(7) . . ?
C73 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C76 C75 P4 123.1(8) . . ?
C80 C75 P4 120.1(9) . . ?
C80 C75 C76 116.8(11) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 120.9(12) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 118.0 . . ?
C76 C77 C78 124.1(13) . . ?
C78 C77 H77 118.0 . . ?
C77 C78 H78 123.5 . . ?
C79 C78 C77 113.0(13) . . ?
C79 C78 H78 123.5 . . ?
C78 C79 H79 117.6 . . ?
C78 C79 C80 124.9(13) . . ?
C80 C79 H79 117.6 . . ?
C75 C80 C79 119.8(12) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 P4 120.0(7) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 P4 120.0(7) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
F1 B1 F2 107.7(7) . . ?
F1 B1 F3 110.6(9) . . ?
F1 B1 F4 110.1(7) . . ?
F2 B1 F3 108.4(8) . . ?
F2 B1 F4 111.4(9) . . ?
F3 B1 F4 108.7(7) . . ?
F6 B2 F5 111.5(6) . . ?
F7 B2 F5 113.2(7) . . ?
F7 B2 F6 111.7(8) . . ?
F8 B2 F5 109.4(7) . . ?
F8 B2 F6 109.4(9) . . ?
F8 B2 F7 101.0(10) . . ?
C87 O1 C87 180.0 3_756 . ?
O1 C87 H87 88.6 . . ?
O1 C87 C88 116.0(14) . . ?
O1 C87 C89 117.8(14) . . ?
C88 C87 H87 91.7 . . ?
C88 C87 C89 126.1(17) . . ?
C89 C87 H87 86.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
H2A O2 H2B 109.5 . . ?
H3A O3 H3B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 N9 0.86 1.99 2.797(8) 156.6 1_445 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C17 C18 27.3(8) . . . . ?
Cu1 P1 C17 C22 -154.0(6) . . . . ?
Cu1 P1 C23 C24 -125.1(7) . . . . ?
Cu1 P1 C23 C28 51.9(8) . . . . ?
Cu1 P1 C29 C30 51.2(6) . . . . ?
Cu1 P2 C31 C30 -56.5(6) . . . . ?
Cu1 P2 C32 C33 8.8(8) . . . . ?
Cu1 P2 C32 C37 -176.5(8) . . . . ?
Cu1 P2 C38 C39 99.4(9) . . . . ?
Cu1 P2 C38 C43 -83.1(8) . . . . ?
Cu1 N1 C1 C2 -170.6(7) . . . . ?
Cu1 N1 C5 C4 171.0(6) . . . . ?
Cu1 N1 C5 C13 -5.8(8) . . . . ?
Cu1 N2 C9 C10 -175.8(6) . . . . ?
Cu1 N2 C13 C5 -5.0(8) . . . . ?
Cu1 N2 C13 C12 174.0(6) . . . . ?
P1 C17 C18 C19 178.0(7) . . . . ?
P1 C17 C22 C21 -178.9(8) . . . . ?
P1 C23 C24 C25 177.8(8) . . . . ?
P1 C23 C28 C27 -176.2(8) . . . . ?
P1 C29 C30 C31 -75.8(8) . . . . ?
P2 C32 C33 C34 175.1(7) . . . . ?
P2 C32 C37 C36 -174.8(10) . . . . ?
P2 C38 C39 C40 179.2(10) . . . . ?
P2 C38 C43 C42 179.2(9) . . . . ?
N1 C1 C2 C3 0.4(15) . . . . ?
N1 C5 C13 N2 7.2(9) . . . . ?
N1 C5 C13 C12 -171.9(7) . . . . ?
N2 C9 C10 C11 1.9(13) . . . . ?
N3 N4 C8 C6 -0.3(9) . . . . ?
N4 N3 C7 C6 -1.0(11) . . . . ?
N5 N6 C16 C14 -0.3(8) . . . . ?
N6 N5 C15 C14 -0.5(9) . . . . ?
C1 N1 C5 C4 -1.7(11) . . . . ?
C1 N1 C5 C13 -178.5(7) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C1 C2 C3 C6 176.7(9) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C2 C3 C6 C7 -3.8(14) . . . . ?
C2 C3 C6 C8 -179.9(9) . . . . ?
C3 C4 C5 N1 0.9(12) . . . . ?
C3 C4 C5 C13 177.5(7) . . . . ?
C3 C6 C7 N3 -176.0(8) . . . . ?
C3 C6 C8 N4 176.5(8) . . . . ?
C4 C3 C6 C7 173.9(9) . . . . ?
C4 C3 C6 C8 -2.1(14) . . . . ?
C4 C5 C13 N2 -169.6(7) . . . . ?
C4 C5 C13 C12 11.3(11) . . . . ?
C5 N1 C1 C2 1.0(13) . . . . ?
C6 C3 C4 C5 -177.3(7) . . . . ?
C7 N3 N4 C8 0.8(10) . . . . ?
C7 C6 C8 N4 -0.3(10) . . . . ?
C8 C6 C7 N3 0.8(11) . . . . ?
C9 N2 C13 C5 178.3(6) . . . . ?
C9 N2 C13 C12 -2.6(11) . . . . ?
C9 C10 C11 C12 -1.8(12) . . . . ?
C9 C10 C11 C14 178.0(8) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C10 C11 C14 C15 -3.4(13) . . . . ?
C10 C11 C14 C16 178.8(8) . . . . ?
C11 C12 C13 N2 2.8(11) . . . . ?
C11 C12 C13 C5 -178.2(6) . . . . ?
C11 C14 C15 N5 -178.0(7) . . . . ?
C11 C14 C16 N6 178.3(7) . . . . ?
C12 C11 C14 C15 176.4(8) . . . . ?
C12 C11 C14 C16 -1.5(12) . . . . ?
C13 N2 C9 C10 0.3(12) . . . . ?
C14 C11 C12 C13 179.8(7) . . . . ?
C15 N5 N6 C16 0.5(9) . . . . ?
C15 C14 C16 N6 0.0(8) . . . . ?
C16 C14 C15 N5 0.3(9) . . . . ?
C17 P1 C23 C24 100.7(8) . . . . ?
C17 P1 C23 C28 -82.3(8) . . . . ?
C17 P1 C29 C30 -179.5(6) . . . . ?
C17 C18 C19 C20 1.7(15) . . . . ?
C18 C17 C22 C21 -0.2(14) . . . . ?
C18 C19 C20 C21 -1.6(16) . . . . ?
C19 C20 C21 C22 0.7(18) . . . . ?
C20 C21 C22 C17 0.3(17) . . . . ?
C22 C17 C18 C19 -0.8(13) . . . . ?
C23 P1 C17 C18 158.2(6) . . . . ?
C23 P1 C17 C22 -23.1(8) . . . . ?
C23 P1 C29 C30 -72.8(6) . . . . ?
C23 C24 C25 C26 -2.8(18) . . . . ?
C24 C23 C28 C27 1.0(14) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C23 -1.0(17) . . . . ?
C28 C23 C24 C25 0.9(15) . . . . ?
C29 P1 C17 C18 -94.2(7) . . . . ?
C29 P1 C17 C22 84.4(8) . . . . ?
C29 P1 C23 C24 -5.1(9) . . . . ?
C29 P1 C23 C28 171.8(7) . . . . ?
C29 C30 C31 P2 79.0(8) . . . . ?
C31 P2 C32 C33 -108.5(7) . . . . ?
C31 P2 C32 C37 66.3(9) . . . . ?
C31 P2 C38 C39 -140.3(9) . . . . ?
C31 P2 C38 C43 37.1(9) . . . . ?
C32 P2 C31 C30 67.2(7) . . . . ?
C32 P2 C38 C39 -35.4(10) . . . . ?
C32 P2 C38 C43 142.1(8) . . . . ?
C32 C33 C34 C35 -0.6(17) . . . . ?
C33 C32 C37 C36 0.0(17) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C37 C32 C33 C34 0.0(14) . . . . ?
C38 P2 C31 C30 174.2(6) . . . . ?
C38 P2 C32 C33 146.0(7) . . . . ?
C38 P2 C32 C37 -39.3(9) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C39 C38 C43 C42 -3.2(16) . . . . ?
C39 C40 C41 C42 -7(2) . . . . ?
C40 C41 C42 C43 5.1(19) . . . . ?
C41 C42 C43 C38 -0.2(18) . . . . ?
C43 C38 C39 C40 1.6(18) . . . . ?
Cu2 P3 C60 C61 12.9(7) . . . . ?
Cu2 P3 C60 C65 -170.7(4) . . . . ?
Cu2 P3 C66 C67 122.1(6) . . . . ?
Cu2 P3 C66 C71 -61.6(6) . . . . ?
Cu2 P3 C72 C73 -46.5(8) . . . . ?
Cu2 P4 C74 C73 50.2(8) . . . . ?
Cu2 P4 C75 C76 154.9(9) . . . . ?
Cu2 P4 C75 C80 -27.7(13) . . . . ?
Cu2 P4 C81 C82 -20.4(8) . . . . ?
Cu2 P4 C81 C86 160.3(6) . . . . ?
Cu2 N7 C44 C45 -157.0(7) . . . . ?
Cu2 N7 C48 C47 158.3(6) . . . . ?
Cu2 N7 C48 C56 -17.9(8) . . . . ?
Cu2 N8 C52 C53 166.6(7) . . . . ?
Cu2 N8 C56 C48 11.3(8) . . . . ?
Cu2 N8 C56 C55 -167.3(5) . . . . ?
P3 C60 C61 C62 176.4(7) . . . . ?
P3 C60 C65 C64 -176.4(7) . . . . ?
P3 C66 C67 C68 176.2(8) . . . . ?
P3 C66 C71 C70 -176.5(7) . . . . ?
P3 C72 C73 C74 75.9(10) . . . . ?
P4 C75 C76 C77 179.6(10) . . . . ?
P4 C75 C80 C79 -176.6(12) . . . . ?
P4 C81 C82 C83 -179.2(9) . . . . ?
P4 C81 C86 C85 179.2(9) . . . . ?
N7 C44 C45 C46 1.4(14) . . . . ?
N7 C48 C56 N8 4.5(10) . . . . ?
N7 C48 C56 C55 -176.9(7) . . . . ?
N8 C52 C53 C54 -1.9(14) . . . . ?
N9 N10 C51 C49 1.5(9) . . . . ?
N10 N9 C50 C49 -1.3(9) . . . . ?
N11 N12 C59 C57 -1.6(8) . . . . ?
N12 N11 C58 C57 0.8(9) . . . . ?
C44 N7 C48 C47 -5.0(11) . . . . ?
C44 N7 C48 C56 178.8(7) . . . . ?
C44 C45 C46 C47 -4.4(13) . . . . ?
C44 C45 C46 C49 171.6(8) . . . . ?
C45 C46 C47 C48 2.7(11) . . . . ?
C45 C46 C49 C50 -7.5(13) . . . . ?
C45 C46 C49 C51 176.4(9) . . . . ?
C46 C47 C48 N7 2.1(11) . . . . ?
C46 C47 C48 C56 177.9(7) . . . . ?
C46 C49 C50 N9 -174.7(8) . . . . ?
C46 C49 C51 N10 174.5(8) . . . . ?
C47 C46 C49 C50 168.3(8) . . . . ?
C47 C46 C49 C51 -7.8(13) . . . . ?
C47 C48 C56 N8 -171.6(7) . . . . ?
C47 C48 C56 C55 6.9(11) . . . . ?
C48 N7 C44 C45 3.4(13) . . . . ?
C49 C46 C47 C48 -173.2(7) . . . . ?
C50 N9 N10 C51 -0.2(9) . . . . ?
C50 C49 C51 N10 -2.2(9) . . . . ?
C51 C49 C50 N9 2.2(9) . . . . ?
C52 N8 C56 C48 -179.8(7) . . . . ?
C52 N8 C56 C55 1.6(11) . . . . ?
C52 C53 C54 C55 3.2(12) . . . . ?
C52 C53 C54 C57 -177.5(8) . . . . ?
C53 C54 C55 C56 -2.2(11) . . . . ?
C53 C54 C57 C58 0.6(12) . . . . ?
C53 C54 C57 C59 -179.0(7) . . . . ?
C54 C55 C56 N8 -0.2(11) . . . . ?
C54 C55 C56 C48 -178.7(7) . . . . ?
C54 C57 C58 N11 178.6(7) . . . . ?
C54 C57 C59 N12 -178.3(7) . . . . ?
C55 C54 C57 C58 180.0(7) . . . . ?
C55 C54 C57 C59 0.4(12) . . . . ?
C56 N8 C52 C53 -0.5(13) . . . . ?
C57 C54 C55 C56 178.5(7) . . . . ?
C58 N11 N12 C59 0.5(8) . . . . ?
C58 C57 C59 N12 2.1(8) . . . . ?
C59 C57 C58 N11 -1.7(9) . . . . ?
C60 P3 C66 C67 -107.7(7) . . . . ?
C60 P3 C66 C71 68.6(6) . . . . ?
C60 P3 C72 C73 -177.7(7) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C66 P3 C60 C61 -113.0(6) . . . . ?
C66 P3 C60 C65 63.4(6) . . . . ?
C66 P3 C72 C73 79.5(8) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C72 P3 C60 C61 137.0(6) . . . . ?
C72 P3 C60 C65 -46.6(6) . . . . ?
C72 P3 C66 C67 -0.9(8) . . . . ?
C72 P3 C66 C71 175.5(6) . . . . ?
C72 C73 C74 P4 -78.2(10) . . . . ?
C74 P4 C75 C76 32.5(11) . . . . ?
C74 P4 C75 C80 -150.1(11) . . . . ?
C74 P4 C81 C82 95.5(8) . . . . ?
C74 P4 C81 C86 -83.7(8) . . . . ?
C75 P4 C74 C73 -179.8(8) . . . . ?
C75 P4 C81 C82 -155.5(7) . . . . ?
C75 P4 C81 C86 25.2(8) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C76 C75 C80 C79 1(2) . . . . ?
C76 C77 C78 C79 -5(2) . . . . ?
C77 C78 C79 C80 9(3) . . . . ?
C78 C79 C80 C75 -7(3) . . . . ?
C80 C75 C76 C77 2(2) . . . . ?
C81 P4 C74 C73 -67.1(9) . . . . ?
C81 P4 C75 C76 -75.4(11) . . . . ?
C81 P4 C75 C80 102.1(12) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
