# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 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 
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data_ch1jw320v_0m
_database_code_depnum_ccdc_archive 'CCDC 2239630'
loop_
_audit_author_name
_audit_author_address
'Dr Craig Robertson'
;The University of Sheffield
United Kingdom
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 Cu N4 O8, B F4'
_chemical_formula_sum            'C48 H40 B Cu F4 N4 O8'
_chemical_formula_weight         951.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.7561(8)
_cell_length_b                   13.8748(10)
_cell_length_c                   14.2785(10)
_cell_angle_alpha                88.744(3)
_cell_angle_beta                 75.329(4)
_cell_angle_gamma                66.116(3)
_cell_volume                     2051.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1003
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      50.63
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8386.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26569
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        66.957
_diffrn_reflns_theta_max         66.957
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5194
_reflns_number_total             7071
_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 (Bruker Ltd, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker Ltd, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.066
_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)+(0.1529P)²+4.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B), C44(H44A,H44B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C35(H35),
  C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C)
;
_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 0.69819(8) 0.62793(6) 0.30605(6) 0.0455(3) Uani 1 1 d . . . . .
F1 F 0.9434(3) 0.1724(3) 0.4201(2) 0.0561(8) Uani 1 1 d . . . . .
F2 F 1.0321(3) 0.1018(3) 0.2621(3) 0.0605(9) Uani 1 1 d . . . . .
F3 F 0.8194(3) 0.1447(3) 0.3333(3) 0.0547(8) Uani 1 1 d . . . . .
F4 F 0.8914(4) 0.2743(3) 0.2970(3) 0.0592(9) Uani 1 1 d . . . . .
O1 O 0.5204(5) 0.2106(3) 0.2545(3) 0.0575(11) Uani 1 1 d . . . . .
O2 O 0.5116(4) 0.2184(3) 0.4135(3) 0.0501(9) Uani 1 1 d . . . . .
O3 O 0.9069(5) 0.3821(4) 0.7113(3) 0.0575(11) Uani 1 1 d . . . . .
O4 O 0.8210(4) 0.2858(3) 0.6542(3) 0.0532(10) Uani 1 1 d . . . . .
O5 O 0.3707(4) 1.1222(3) 0.1352(3) 0.0598(11) Uani 1 1 d . . . . .
O6 O 0.5809(4) 1.0713(3) 0.0646(3) 0.0507(9) Uani 1 1 d . . . . .
O7 O 1.2577(4) 0.6129(4) -0.0469(3) 0.0652(12) Uani 1 1 d . . . . .
O8 O 1.1048(4) 0.7770(3) -0.0363(3) 0.0519(10) Uani 1 1 d . . . . .
N1 N 0.6127(4) 0.5265(4) 0.3146(3) 0.0435(10) Uani 1 1 d . . . . .
N2 N 0.7353(5) 0.5637(3) 0.4289(3) 0.0438(10) Uani 1 1 d . . . . .
N3 N 0.6190(5) 0.7789(4) 0.2740(3) 0.0452(10) Uani 1 1 d . . . . .
N4 N 0.8461(5) 0.6232(4) 0.1920(3) 0.0444(10) Uani 1 1 d . . . . .
C1 C 0.5449(5) 0.5140(4) 0.2534(4) 0.0430(12) Uani 1 1 d . . . . .
C2 C 0.5123(6) 0.5909(4) 0.1853(4) 0.0471(13) Uani 1 1 d . . . . .
H2 H 0.537622 0.648049 0.183055 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4453(6) 0.5821(5) 0.1240(4) 0.0502(13) Uani 1 1 d . . . . .
H3 H 0.426970 0.631689 0.077064 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4023(6) 0.5005(5) 0.1288(4) 0.0525(14) Uani 1 1 d . . . . .
H4 H 0.351856 0.497682 0.087319 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4326(6) 0.4253(5) 0.1929(4) 0.0491(13) Uani 1 1 d . . . . .
H5 H 0.404157 0.369997 0.194692 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5057(5) 0.4292(4) 0.2564(4) 0.0455(12) Uani 1 1 d . . . . .
C7 C 0.5423(5) 0.3550(4) 0.3258(4) 0.0441(12) Uani 1 1 d . . . . .
C8 C 0.6035(5) 0.3723(4) 0.3892(4) 0.0448(12) Uani 1 1 d . . . . .
H8 H 0.621961 0.326251 0.438786 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6392(5) 0.4584(4) 0.3808(4) 0.0409(11) Uani 1 1 d . . . . .
C10 C 0.7088(5) 0.4795(4) 0.4467(4) 0.0429(12) Uani 1 1 d . . . . .
C11 C 0.7450(5) 0.4159(4) 0.5207(4) 0.0440(12) Uani 1 1 d . . . . .
H11 H 0.728692 0.354104 0.529250 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8045(5) 0.4430(4) 0.5815(4) 0.0444(12) Uani 1 1 d . . . . .
C13 C 0.8260(6) 0.5367(4) 0.5686(4) 0.0449(12) Uani 1 1 d . . . . .
C14 C 0.8782(6) 0.5777(5) 0.6295(4) 0.0500(13) Uani 1 1 d . . . . .
H14 H 0.899480 0.542345 0.684472 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8980(6) 0.6675(5) 0.6096(4) 0.0508(13) Uani 1 1 d . . . . .
H15 H 0.932130 0.694068 0.651397 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8685(6) 0.7212(5) 0.5281(4) 0.0493(13) Uani 1 1 d . . . . .
H16 H 0.885767 0.781924 0.513942 0.059 Uiso 1 1 calc R U . . .
C17 C 0.8154(6) 0.6861(4) 0.4697(4) 0.0458(12) Uani 1 1 d . . . . .
H17 H 0.794114 0.723487 0.415638 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7915(5) 0.5947(4) 0.4884(4) 0.0445(12) Uani 1 1 d . . . . .
C19 C 0.5223(6) 0.2554(5) 0.3256(4) 0.0487(13) Uani 1 1 d . . . . .
C20 C 0.5037(6) 0.1162(5) 0.4181(4) 0.0525(14) Uani 1 1 d . . . . .
H20A H 0.445521 0.114366 0.379403 0.063 Uiso 1 1 calc R U . . .
H20B H 0.466202 0.107431 0.486366 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6329(6) 0.0270(5) 0.3804(5) 0.0542(14) Uani 1 1 d . . . . .
H21A H 0.668706 0.033890 0.312049 0.081 Uiso 1 1 calc R U . . .
H21B H 0.624004 -0.040286 0.386059 0.081 Uiso 1 1 calc R U . . .
H21C H 0.690791 0.028769 0.418458 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8500(6) 0.3686(5) 0.6573(4) 0.0477(13) Uani 1 1 d . . . . .
C23 C 0.8693(6) 0.2052(5) 0.7188(4) 0.0541(14) Uani 1 1 d . . . . .
H23A H 0.817661 0.162635 0.730552 0.065 Uiso 1 1 calc R U . . .
H23B H 0.858349 0.240255 0.782164 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0081(7) 0.1336(5) 0.6777(5) 0.0676(18) Uani 1 1 d . . . . .
H24A H 1.021272 0.105469 0.611599 0.101 Uiso 1 1 calc R U . . .
H24B H 1.033262 0.074917 0.718487 0.101 Uiso 1 1 calc R U . . .
H24C H 1.061061 0.173259 0.675998 0.101 Uiso 1 1 calc R U . . .
C25 C 0.4932(6) 0.8486(4) 0.3060(4) 0.0454(12) Uani 1 1 d . . . . .
C26 C 0.4141(6) 0.8207(4) 0.3830(4) 0.0448(12) Uani 1 1 d . . . . .
H26 H 0.449993 0.755307 0.409725 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2860(6) 0.8863(5) 0.4202(4) 0.0500(13) Uani 1 1 d . . . . .
H27 H 0.233338 0.866431 0.471995 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2332(6) 0.9839(5) 0.3806(4) 0.0481(13) Uani 1 1 d . . . . .
H28 H 0.144495 1.029328 0.406020 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3083(6) 1.0143(5) 0.3056(4) 0.0481(13) Uani 1 1 d . . . . .
H29 H 0.270957 1.080650 0.280874 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4394(6) 0.9481(4) 0.2653(4) 0.0443(12) Uani 1 1 d . . . . .
C31 C 0.5271(6) 0.9693(5) 0.1859(4) 0.0494(13) Uani 1 1 d . . . . .
C32 C 0.6523(6) 0.8988(5) 0.1561(4) 0.0460(12) Uani 1 1 d . . . . .
H32 H 0.710810 0.913726 0.105094 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6964(6) 0.8032(4) 0.2003(4) 0.0439(12) Uani 1 1 d . . . . .
C34 C 0.8288(6) 0.7193(4) 0.1633(4) 0.0448(12) Uani 1 1 d . . . . .
C35 C 0.9299(6) 0.7361(5) 0.0964(4) 0.0445(12) Uani 1 1 d . . . . .
H35 H 0.916903 0.805835 0.080169 0.053 Uiso 1 1 calc R U . . .
C36 C 1.0442(6) 0.6545(5) 0.0556(4) 0.0441(12) Uani 1 1 d . . . . .
C37 C 1.0624(5) 0.5486(4) 0.0787(4) 0.0432(12) Uani 1 1 d . . . . .
C38 C 1.1713(6) 0.4551(5) 0.0362(4) 0.0467(12) Uani 1 1 d . . . . .
H38 H 1.239809 0.459144 -0.013610 0.056 Uiso 1 1 calc R U . . .
C39 C 1.1794(6) 0.3587(4) 0.0659(4) 0.0476(13) Uani 1 1 d . . . . .
H39 H 1.254374 0.296962 0.036842 0.057 Uiso 1 1 calc R U . . .
C40 C 1.0794(6) 0.3486(5) 0.1386(4) 0.0467(12) Uani 1 1 d . . . . .
H40 H 1.087639 0.280899 0.158753 0.056 Uiso 1 1 calc R U . . .
C41 C 0.9705(6) 0.4371(4) 0.1797(4) 0.0464(12) Uani 1 1 d . . . . .
H41 H 0.901953 0.430714 0.227760 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9592(6) 0.5388(4) 0.1510(4) 0.0454(12) Uani 1 1 d . . . . .
C43 C 0.4799(6) 1.0641(5) 0.1298(4) 0.0480(13) Uani 1 1 d . . . . .
C44 C 0.5498(6) 1.1541(5) -0.0002(4) 0.0506(13) Uani 1 1 d . . . . .
H44A H 0.524414 1.223729 0.034505 0.061 Uiso 1 1 calc R U . . .
H44B H 0.477184 1.156557 -0.024712 0.061 Uiso 1 1 calc R U . . .
C45 C 0.6689(6) 1.1289(5) -0.0832(4) 0.0530(14) Uani 1 1 d . . . . .
H45A H 0.647050 1.175560 -0.134488 0.079 Uiso 1 1 calc R U . . .
H45B H 0.702213 1.055002 -0.109311 0.079 Uiso 1 1 calc R U . . .
H45C H 0.734807 1.139682 -0.059974 0.079 Uiso 1 1 calc R U . . .
C46 C 1.1478(6) 0.6772(5) -0.0155(4) 0.0479(13) Uani 1 1 d . . . . .
C47 C 1.1969(6) 0.8052(5) -0.1089(4) 0.0498(13) Uani 1 1 d . . . . .
H47A H 1.213362 0.770895 -0.173898 0.060 Uiso 1 1 calc R U . . .
H47B H 1.279932 0.781604 -0.091581 0.060 Uiso 1 1 calc R U . . .
C48 C 1.1375(6) 0.9239(5) -0.1095(4) 0.0526(14) Uani 1 1 d . . . . .
H48A H 1.196802 0.945868 -0.156791 0.079 Uiso 1 1 calc R U . . .
H48B H 1.120965 0.956887 -0.044606 0.079 Uiso 1 1 calc R U . . .
H48C H 1.055940 0.946160 -0.127386 0.079 Uiso 1 1 calc R U . . .
B1 B 0.9224(7) 0.1726(5) 0.3270(5) 0.0489(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.019(4) . ?
Cu1 N2 2.016(5) . ?
Cu1 N3 2.015(5) . ?
Cu1 N4 2.040(5) . ?
F1 B1 1.411(8) . ?
F2 B1 1.377(8) . ?
F3 B1 1.396(8) . ?
F4 B1 1.394(7) . ?
O1 C19 1.212(7) . ?
O2 C19 1.340(7) . ?
O2 C20 1.457(7) . ?
O3 C22 1.203(7) . ?
O4 C22 1.329(7) . ?
O4 C23 1.460(7) . ?
O5 C43 1.191(7) . ?
O6 C43 1.348(7) . ?
O6 C44 1.446(6) . ?
O7 C46 1.207(7) . ?
O8 C46 1.324(7) . ?
O8 C47 1.469(6) . ?
N1 C1 1.380(7) . ?
N1 C9 1.325(7) . ?
N2 C10 1.330(7) . ?
N2 C18 1.369(7) . ?
N3 C25 1.360(8) . ?
N3 C33 1.341(7) . ?
N4 C34 1.336(7) . ?
N4 C42 1.362(8) . ?
C1 C2 1.429(8) . ?
C1 C6 1.423(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(8) . ?
C6 C7 1.428(8) . ?
C7 C8 1.368(8) . ?
C7 C19 1.494(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(8) . ?
C9 C10 1.495(8) . ?
C10 C11 1.400(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(8) . ?
C12 C13 1.422(8) . ?
C12 C22 1.524(8) . ?
C13 C14 1.425(8) . ?
C13 C18 1.433(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.410(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.490(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.406(8) . ?
C25 C30 1.445(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.406(8) . ?
C30 C31 1.440(8) . ?
C31 C32 1.356(9) . ?
C31 C43 1.506(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(8) . ?
C33 C34 1.484(8) . ?
C34 C35 1.420(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.352(8) . ?
C36 C37 1.440(8) . ?
C36 C46 1.512(8) . ?
C37 C38 1.409(8) . ?
C37 C42 1.432(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.410(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.424(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.507(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.507(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 123.94(18) . . ?
N2 Cu1 N1 80.76(18) . . ?
N2 Cu1 N4 120.00(19) . . ?
N3 Cu1 N1 124.12(19) . . ?
N3 Cu1 N2 132.49(19) . . ?
N3 Cu1 N4 81.66(19) . . ?
C19 O2 C20 115.5(4) . . ?
C22 O4 C23 115.4(5) . . ?
C43 O6 C44 116.2(5) . . ?
C46 O8 C47 115.8(4) . . ?
C1 N1 Cu1 127.3(4) . . ?
C9 N1 Cu1 113.7(4) . . ?
C9 N1 C1 118.5(5) . . ?
C10 N2 Cu1 114.2(4) . . ?
C10 N2 C18 119.7(5) . . ?
C18 N2 Cu1 126.0(3) . . ?
C25 N3 Cu1 127.0(4) . . ?
C33 N3 Cu1 113.5(4) . . ?
C33 N3 C25 118.4(5) . . ?
C34 N4 Cu1 112.1(4) . . ?
C34 N4 C42 119.4(5) . . ?
C42 N4 Cu1 128.2(4) . . ?
N1 C1 C2 117.7(5) . . ?
N1 C1 C6 122.7(5) . . ?
C6 C1 C2 119.5(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 116.4(5) . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C7 125.0(5) . . ?
C6 C7 C19 120.6(5) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 C19 119.6(5) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 122.4(5) . . ?
N1 C9 C10 115.3(5) . . ?
C8 C9 C10 122.2(5) . . ?
N2 C10 C9 114.5(5) . . ?
N2 C10 C11 122.1(5) . . ?
C11 C10 C9 123.3(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 C22 118.7(5) . . ?
C13 C12 C22 122.0(5) . . ?
C12 C13 C14 125.2(5) . . ?
C12 C13 C18 117.3(5) . . ?
C14 C13 C18 117.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
N2 C18 C13 121.5(5) . . ?
N2 C18 C17 118.7(5) . . ?
C17 C18 C13 119.8(5) . . ?
O1 C19 O2 123.5(5) . . ?
O1 C19 C7 124.7(5) . . ?
O2 C19 C7 111.7(5) . . ?
O2 C20 H20A 109.3 . . ?
O2 C20 H20B 109.3 . . ?
O2 C20 C21 111.8(5) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O4 124.7(5) . . ?
O3 C22 C12 124.4(5) . . ?
O4 C22 C12 110.9(5) . . ?
O4 C23 H23A 109.2 . . ?
O4 C23 H23B 109.2 . . ?
O4 C23 C24 112.2(5) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 117.1(5) . . ?
N3 C25 C30 123.2(5) . . ?
C26 C25 C30 119.8(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 117.9(5) . . ?
C29 C30 C31 126.3(5) . . ?
C31 C30 C25 115.9(5) . . ?
C30 C31 C43 121.1(5) . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 C43 119.1(5) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
N3 C33 C32 122.3(5) . . ?
N3 C33 C34 115.3(5) . . ?
C32 C33 C34 122.2(5) . . ?
N4 C34 C33 115.6(5) . . ?
N4 C34 C35 121.0(5) . . ?
C35 C34 C33 123.3(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 119.3(5) . . ?
C35 C36 C46 118.7(5) . . ?
C37 C36 C46 122.0(5) . . ?
C38 C37 C36 125.9(5) . . ?
C38 C37 C42 117.9(5) . . ?
C42 C37 C36 116.2(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.8(6) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
N4 C42 C37 122.7(5) . . ?
N4 C42 C41 117.4(5) . . ?
C41 C42 C37 119.9(5) . . ?
O5 C43 O6 122.9(5) . . ?
O5 C43 C31 127.1(5) . . ?
O6 C43 C31 109.9(5) . . ?
O6 C44 H44A 110.3 . . ?
O6 C44 H44B 110.3 . . ?
O6 C44 C45 107.2(5) . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O7 C46 O8 124.1(5) . . ?
O7 C46 C36 123.9(5) . . ?
O8 C46 C36 111.9(5) . . ?
O8 C47 H47A 110.3 . . ?
O8 C47 H47B 110.3 . . ?
O8 C47 C48 107.1(5) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F2 B1 F1 109.9(5) . . ?
F2 B1 F3 110.3(5) . . ?
F2 B1 F4 109.8(5) . . ?
F3 B1 F1 108.6(5) . . ?
F4 B1 F1 108.7(5) . . ?
F4 B1 F3 109.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -10.9(7) . . . . ?
Cu1 N1 C1 C6 169.8(4) . . . . ?
Cu1 N1 C9 C8 -171.2(4) . . . . ?
Cu1 N1 C9 C10 9.2(6) . . . . ?
Cu1 N2 C10 C9 -8.4(6) . . . . ?
Cu1 N2 C10 C11 170.8(4) . . . . ?
Cu1 N2 C18 C13 -173.4(4) . . . . ?
Cu1 N2 C18 C17 6.7(7) . . . . ?
Cu1 N3 C25 C26 12.8(7) . . . . ?
Cu1 N3 C25 C30 -167.7(4) . . . . ?
Cu1 N3 C33 C32 169.5(4) . . . . ?
Cu1 N3 C33 C34 -6.0(6) . . . . ?
Cu1 N4 C34 C33 -14.9(6) . . . . ?
Cu1 N4 C34 C35 169.2(4) . . . . ?
Cu1 N4 C42 C37 -172.1(4) . . . . ?
Cu1 N4 C42 C41 10.6(7) . . . . ?
N1 C1 C2 C3 -179.7(5) . . . . ?
N1 C1 C6 C5 177.8(5) . . . . ?
N1 C1 C6 C7 -1.0(8) . . . . ?
N1 C9 C10 N2 -0.5(7) . . . . ?
N1 C9 C10 C11 -179.8(5) . . . . ?
N2 C10 C11 C12 3.5(8) . . . . ?
N3 C25 C26 C27 179.8(5) . . . . ?
N3 C25 C30 C29 -179.1(5) . . . . ?
N3 C25 C30 C31 1.3(8) . . . . ?
N3 C33 C34 N4 14.3(7) . . . . ?
N3 C33 C34 C35 -169.9(5) . . . . ?
N4 C34 C35 C36 3.8(8) . . . . ?
C1 N1 C9 C8 1.7(8) . . . . ?
C1 N1 C9 C10 -177.9(5) . . . . ?
C1 C2 C3 C4 2.6(9) . . . . ?
C1 C6 C7 C8 4.5(8) . . . . ?
C1 C6 C7 C19 -171.5(5) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
C2 C1 C6 C7 179.7(5) . . . . ?
C2 C3 C4 C5 -3.0(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C5 C6 C7 C8 -174.3(6) . . . . ?
C5 C6 C7 C19 9.8(9) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
C6 C7 C8 C9 -4.9(8) . . . . ?
C6 C7 C19 O1 27.7(9) . . . . ?
C6 C7 C19 O2 -154.8(5) . . . . ?
C7 C8 C9 N1 1.8(8) . . . . ?
C7 C8 C9 C10 -178.6(5) . . . . ?
C8 C7 C19 O1 -148.3(6) . . . . ?
C8 C7 C19 O2 29.2(8) . . . . ?
C8 C9 C10 N2 179.9(5) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 N1 C1 C2 177.3(5) . . . . ?
C9 N1 C1 C6 -2.0(8) . . . . ?
C9 C10 C11 C12 -177.3(5) . . . . ?
C10 N2 C18 C13 1.7(8) . . . . ?
C10 N2 C18 C17 -178.2(5) . . . . ?
C10 C11 C12 C13 1.1(8) . . . . ?
C10 C11 C12 C22 -176.3(5) . . . . ?
C11 C12 C13 C14 175.7(5) . . . . ?
C11 C12 C13 C18 -3.9(8) . . . . ?
C11 C12 C22 O3 177.2(6) . . . . ?
C11 C12 C22 O4 -1.5(7) . . . . ?
C12 C13 C14 C15 178.5(6) . . . . ?
C12 C13 C18 N2 2.6(8) . . . . ?
C12 C13 C18 C17 -177.5(5) . . . . ?
C13 C12 C22 O3 -0.2(9) . . . . ?
C13 C12 C22 O4 -178.8(5) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C13 C18 N2 -177.0(5) . . . . ?
C14 C13 C18 C17 2.9(8) . . . . ?
C14 C15 C16 C17 2.3(9) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C16 C17 C18 N2 178.6(5) . . . . ?
C16 C17 C18 C13 -1.3(9) . . . . ?
C18 N2 C10 C9 175.9(5) . . . . ?
C18 N2 C10 C11 -4.8(8) . . . . ?
C18 C13 C14 C15 -2.0(9) . . . . ?
C19 O2 C20 C21 78.6(6) . . . . ?
C19 C7 C8 C9 171.0(5) . . . . ?
C20 O2 C19 O1 3.0(9) . . . . ?
C20 O2 C19 C7 -174.6(5) . . . . ?
C22 O4 C23 C24 -80.1(7) . . . . ?
C22 C12 C13 C14 -7.0(9) . . . . ?
C22 C12 C13 C18 173.4(5) . . . . ?
C23 O4 C22 O3 -3.3(9) . . . . ?
C23 O4 C22 C12 175.4(5) . . . . ?
C25 N3 C33 C32 0.9(8) . . . . ?
C25 N3 C33 C34 -174.5(5) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C25 C30 C31 C32 -1.8(8) . . . . ?
C25 C30 C31 C43 173.0(5) . . . . ?
C26 C25 C30 C29 0.4(8) . . . . ?
C26 C25 C30 C31 -179.2(5) . . . . ?
C26 C27 C28 C29 -0.2(9) . . . . ?
C27 C28 C29 C30 1.0(9) . . . . ?
C28 C29 C30 C25 -1.0(8) . . . . ?
C28 C29 C30 C31 178.5(5) . . . . ?
C29 C30 C31 C32 178.6(5) . . . . ?
C29 C30 C31 C43 -6.6(9) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C30 C31 C32 C33 2.0(8) . . . . ?
C30 C31 C43 O5 -9.2(9) . . . . ?
C30 C31 C43 O6 175.2(5) . . . . ?
C31 C32 C33 N3 -1.5(9) . . . . ?
C31 C32 C33 C34 173.6(5) . . . . ?
C32 C31 C43 O5 165.6(6) . . . . ?
C32 C31 C43 O6 -9.9(7) . . . . ?
C32 C33 C34 N4 -161.1(5) . . . . ?
C32 C33 C34 C35 14.7(9) . . . . ?
C33 N3 C25 C26 179.6(5) . . . . ?
C33 N3 C25 C30 -0.9(8) . . . . ?
C33 C34 C35 C36 -171.8(5) . . . . ?
C34 N4 C42 C37 0.8(8) . . . . ?
C34 N4 C42 C41 -176.5(5) . . . . ?
C34 C35 C36 C37 1.5(8) . . . . ?
C34 C35 C36 C46 179.6(5) . . . . ?
C35 C36 C37 C38 174.5(5) . . . . ?
C35 C36 C37 C42 -5.1(7) . . . . ?
C35 C36 C46 O7 170.7(6) . . . . ?
C35 C36 C46 O8 -7.0(7) . . . . ?
C36 C37 C38 C39 178.2(5) . . . . ?
C36 C37 C42 N4 4.1(8) . . . . ?
C36 C37 C42 C41 -178.6(5) . . . . ?
C37 C36 C46 O7 -11.2(9) . . . . ?
C37 C36 C46 O8 171.2(5) . . . . ?
C37 C38 C39 C40 0.9(9) . . . . ?
C38 C37 C42 N4 -175.5(5) . . . . ?
C38 C37 C42 C41 1.7(8) . . . . ?
C38 C39 C40 C41 0.9(8) . . . . ?
C39 C40 C41 C42 -1.3(8) . . . . ?
C40 C41 C42 N4 177.4(5) . . . . ?
C40 C41 C42 C37 0.0(8) . . . . ?
C42 N4 C34 C33 171.0(5) . . . . ?
C42 N4 C34 C35 -4.9(8) . . . . ?
C42 C37 C38 C39 -2.2(8) . . . . ?
C43 O6 C44 C45 -163.8(5) . . . . ?
C43 C31 C32 C33 -173.0(5) . . . . ?
C44 O6 C43 O5 -0.4(8) . . . . ?
C44 O6 C43 C31 175.4(5) . . . . ?
C46 O8 C47 C48 -170.8(5) . . . . ?
C46 C36 C37 C38 -3.7(8) . . . . ?
C46 C36 C37 C42 176.8(5) . . . . ?
C47 O8 C46 O7 5.5(9) . . . . ?
C47 O8 C46 C36 -176.9(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_ch1jw310k_0m
_database_code_depnum_ccdc_archive 'CCDC 2239631'
loop_
_audit_author_name
_audit_author_address
'Dr Craig Robertson'
;The University of Sheffield
United Kingdom
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu N2 O5 P2, B F4'
_chemical_formula_sum            'C60 H48 B Cu F4 N2 O5 P2'
_chemical_formula_weight         1089.29
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2437(18)
_cell_length_b                   10.7278(10)
_cell_length_c                   29.075(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.722(5)
_cell_angle_gamma                90
_cell_volume                     5224.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.646
_cell_measurement_theta_min      2.885
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7307.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1572
_diffrn_reflns_av_unetI/netI     0.2010
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            45782
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                5597
_reflns_number_total             11928
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11928
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.014
_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)+(0.0879P)²+15.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H7A)=Sof(O1B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(H14B)=
 Sof(C17B)=Sof(H17B)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C13B)=
 Sof(C18B)=Sof(H18B)=Sof(C6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=
 Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C1B)=1-FVAR(1)
 Sof(H7B)=Sof(O1A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C13A)=Sof(C17A)=
 Sof(H17A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C1A)=Sof(C6A)=Sof(C5A)=
 Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C18A)=
 Sof(H18A)=Sof(C14A)=Sof(H14A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C56(H56A,H56B)
4.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C53(H53), C36(H36), C38(H38), C50(H50), C40(H40), C44(H44),
 C33(H33), C7A(H7A), C35(H35), C8A(H8A), C9A(H9A), C39(H39), C10A(H10A),
 C41(H41), C11A(H11A), C47(H47), C7B(H7B), C8B(H8B), C52(H52), C9B(H9B),
 C10B(H10B), C11B(H11B), C32(H32), C51(H51), C16B(H16B), C15B(H15B), C14B(H14B),
  C17B(H17B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C18B(H18B), C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C16A(H16A), C15A(H15A),
 C17A(H17A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A), C18A(H18A), C14A(H14A)
4.c Fitted hexagon refined as free rotating group:
 C19B(C20B,C21B,C22B,C23B,C24B), C6B(C5B,C4B,C3B,C2B,C1B), C19A(C20A,C21A,C22A,
 C23A,C24A), C1A(C6A,C5A,C4A,C3A,C2A)
4.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C)
;
_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 0.43144(5) 0.55004(7) 0.69016(3) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.31527(10) 0.57558(15) 0.63725(5) 0.0273(4) Uani 1 1 d . . . . .
P2 P 0.54294(10) 0.51292(15) 0.66041(5) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.6958(3) 0.9481(6) 0.8484(2) 0.0754(19) Uani 1 1 d . . . . .
O5 O 0.5115(5) 0.3090(6) 0.91838(19) 0.090(2) Uani 1 1 d . . . . .
O3 O 0.6223(3) 0.8629(5) 0.89362(16) 0.0492(13) Uani 1 1 d . . . . .
O4 O 0.5541(5) 0.1392(7) 0.8862(2) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.4834(3) 0.6807(5) 0.74197(17) 0.0287(11) Uani 1 1 d . . . . .
N2 N 0.4534(3) 0.4406(5) 0.74999(17) 0.0317(12) Uani 1 1 d . . . . .
C59 C 0.5431(10) 0.2542(12) 0.9666(3) 0.141(6) Uani 1 1 d . . . . .
H59A H 0.513349 0.177048 0.969867 0.169 Uiso 1 1 calc R U . . .
H59B H 0.600076 0.232264 0.970735 0.169 Uiso 1 1 calc R U . . .
C48 C 0.4955(5) 0.3096(7) 0.8361(2) 0.0475(18) Uani 1 1 d . . . . .
C57 C 0.6394(6) 0.8903(10) 0.9759(3) 0.082(3) Uani 1 1 d . . . . .
H57A H 0.587341 0.931176 0.971706 0.124 Uiso 1 1 calc R U . . .
H57B H 0.675331 0.920373 1.005148 0.124 Uiso 1 1 calc R U . . .
H57C H 0.632721 0.799905 0.977913 0.124 Uiso 1 1 calc R U . . .
C34 C 0.7339(5) 0.4851(7) 0.8022(2) 0.0484(18) Uani 1 1 d . . . . .
H34 H 0.770838 0.479944 0.832102 0.058 Uiso 1 1 calc R U . . .
C53 C 0.3975(4) 0.2558(6) 0.7091(2) 0.0388(16) Uani 1 1 d . . . . .
H53 H 0.387598 0.301034 0.680225 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6373(4) 0.3881(6) 0.7379(2) 0.0361(15) Uani 1 1 d . . . . .
H36 H 0.608233 0.316171 0.724709 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4912(4) 0.4984(6) 0.7900(2) 0.0326(14) Uani 1 1 d . . . . .
C38 C 0.4788(4) 0.8453(6) 0.6858(2) 0.0381(16) Uani 1 1 d . . . . .
H38 H 0.440181 0.799838 0.663274 0.046 Uiso 1 1 calc R U . . .
C50 C 0.4312(5) 0.1177(7) 0.7935(3) 0.0486(18) Uani 1 1 d . . . . .
H50 H 0.442540 0.069633 0.821708 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5629(5) 1.0243(7) 0.7078(3) 0.0522(19) Uani 1 1 d . . . . .
H40 H 0.583540 1.100115 0.698667 0.063 Uiso 1 1 calc R U . . .
C55 C 0.6409(4) 0.8838(7) 0.8535(3) 0.0438(17) Uani 1 1 d . . . . .
C42 C 0.5612(4) 0.8688(6) 0.7671(2) 0.0374(15) Uani 1 1 d . . . . .
C44 C 0.5616(4) 0.6989(7) 0.8216(2) 0.0359(15) Uani 1 1 d . . . . .
H44 H 0.578380 0.663005 0.852213 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7215(4) 0.5962(7) 0.7781(2) 0.0416(17) Uani 1 1 d . . . . .
H33 H 0.750231 0.668077 0.791622 0.050 Uiso 1 1 calc R U . . .
C7A C 0.5188(4) 0.7053(6) 0.5935(2) 0.0334(14) Uani 1 1 d . . . . .
H7A H 0.463850 0.692030 0.592120 0.040 Uiso 0.293(4) 1 calc R U P A 2
C35 C 0.6913(4) 0.3795(7) 0.7821(2) 0.0458(18) Uani 1 1 d . . . . .
H35 H 0.699026 0.302081 0.798468 0.055 Uiso 1 1 calc R U . . .
C8A C 0.5394(5) 0.7978(7) 0.5656(2) 0.0497(18) Uani 1 1 d . . . . .
H8A H 0.499541 0.845917 0.544971 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5075(4) 0.7979(6) 0.7322(2) 0.0319(14) Uani 1 1 d . . . . .
C9A C 0.6192(6) 0.8182(7) 0.5685(3) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.634514 0.883010 0.550210 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5067(5) 0.9563(7) 0.6736(3) 0.0472(18) Uani 1 1 d . . . . .
H39 H 0.488562 0.987823 0.642327 0.057 Uiso 1 1 calc R U . . .
C10A C 0.6780(5) 0.7456(7) 0.5977(3) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.732929 0.759805 0.599115 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5877(5) 0.9853(7) 0.7521(3) 0.0496(18) Uani 1 1 d . . . . .
H41 H 0.623713 1.035550 0.774336 0.060 Uiso 1 1 calc R U . . .
C11A C 0.6547(4) 0.6526(6) 0.6246(2) 0.0396(16) Uani 1 1 d . . . . .
H11A H 0.694462 0.602268 0.644230 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5857(4) 0.8157(7) 0.8135(2) 0.0374(15) Uani 1 1 d . . . . .
C12A C 0.5745(4) 0.6306(6) 0.6237(2) 0.0305(14) Uani 1 1 d . . . . .
C45 C 0.5117(4) 0.6310(6) 0.7848(2) 0.0321(14) Uani 1 1 d . . . . .
C12B C 0.5501(4) 0.3702(6) 0.6275(2) 0.0328(14) Uani 1 1 d . . . . .
C47 C 0.5130(5) 0.4351(7) 0.8339(2) 0.0458(18) Uani 1 1 d . . . . .
H47 H 0.539561 0.478449 0.861709 0.055 Uiso 1 1 calc R U . . .
C7B C 0.4804(5) 0.3106(6) 0.6026(2) 0.0384(15) Uani 1 1 d . . . . .
H7B H 0.429712 0.342425 0.604299 0.046 Uiso 0.707(4) 1 calc R U P A 1
C49 C 0.4562(4) 0.2452(7) 0.7949(2) 0.0395(16) Uani 1 1 d . . . . .
C8B C 0.4850(6) 0.2046(7) 0.5753(2) 0.0530(19) Uani 1 1 d . . . . .
H8B H 0.437564 0.165577 0.557946 0.064 Uiso 1 1 calc R U . . .
C52 C 0.3742(5) 0.1337(7) 0.7091(3) 0.0475(19) Uani 1 1 d . . . . .
H52 H 0.346604 0.095048 0.680535 0.057 Uiso 1 1 calc R U . . .
C9B C 0.5578(6) 0.1575(7) 0.5738(3) 0.064(2) Uani 1 1 d . . . . .
H9B H 0.560893 0.084856 0.555655 0.077 Uiso 1 1 calc R U . . .
C54 C 0.4363(4) 0.3149(6) 0.7519(2) 0.0335(14) Uani 1 1 d . . . . .
C10B C 0.6271(6) 0.2144(8) 0.5985(3) 0.071(2) Uani 1 1 d . . . . .
H10B H 0.677561 0.181838 0.596761 0.085 Uiso 1 1 calc R U . . .
C56 C 0.6735(5) 0.9195(8) 0.9354(3) 0.062(2) Uani 1 1 d . . . . .
H56A H 0.675869 1.010930 0.931257 0.074 Uiso 1 1 calc R U . . .
H56B H 0.728337 0.885671 0.940762 0.074 Uiso 1 1 calc R U . . .
C11B C 0.6231(5) 0.3188(7) 0.6257(2) 0.0492(19) Uani 1 1 d . . . . .
H11B H 0.670955 0.355780 0.643465 0.059 Uiso 1 1 calc R U . . .
C58 C 0.5234(7) 0.2409(10) 0.8827(3) 0.074(3) Uani 1 1 d . . . . .
C31 C 0.6253(4) 0.4998(6) 0.71305(19) 0.0275(13) Uani 1 1 d . . . . .
C60 C 0.5351(11) 0.3383(14) 1.0010(4) 0.168(7) Uani 1 1 d . . . . .
H60A H 0.562096 0.416297 0.996712 0.252 Uiso 1 1 calc R U . . .
H60B H 0.559237 0.303677 1.032368 0.252 Uiso 1 1 calc R U . . .
H60C H 0.478358 0.354694 0.998543 0.252 Uiso 1 1 calc R U . . .
C32 C 0.6677(4) 0.6054(6) 0.7343(2) 0.0337(15) Uani 1 1 d . . . . .
H32 H 0.659435 0.683583 0.718553 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3917(5) 0.0649(7) 0.7523(3) 0.0488(18) Uani 1 1 d . . . . .
H51 H 0.375287 -0.019614 0.752140 0.059 Uiso 1 1 calc R U . . .
O1B O 0.3980(9) 0.3925(13) 0.5960(4) 0.032(3) Uani 0.293(4) 1 d . . P A 2
C16B C 0.1255(17) 0.273(3) 0.6226(9) 0.047(6) Uani 0.293(4) 1 d . . P A 2
H16B H 0.084578 0.212204 0.620413 0.057 Uiso 0.293(4) 1 calc R U P A 2
C15B C 0.146(3) 0.333(4) 0.6590(14) 0.039(8) Uani 0.293(4) 1 d . . P A 2
H15B H 0.120969 0.317265 0.684199 0.046 Uiso 0.293(4) 1 calc R U P A 2
C14B C 0.207(2) 0.429(4) 0.6652(13) 0.046(10) Uani 0.293(4) 1 d . . P A 2
H14B H 0.223560 0.470111 0.694789 0.055 Uiso 0.293(4) 1 calc R U P A 2
C17B C 0.158(2) 0.288(3) 0.5860(10) 0.074(10) Uani 0.293(4) 1 d . . P A 2
H17B H 0.142087 0.237102 0.558579 0.088 Uiso 0.293(4) 1 calc R U P A 2
C19B C 0.2568(10) 0.7163(14) 0.6412(6) 0.028(5) Uani 0.293(4) 1 d G . P A 2
C20B C 0.1932(10) 0.7581(15) 0.6057(5) 0.044(5) Uani 0.293(4) 1 d G . P A 2
H20B H 0.177378 0.712961 0.576893 0.053 Uiso 0.293(4) 1 calc R U P A 2
C21B C 0.1526(8) 0.8661(15) 0.6124(5) 0.054(7) Uani 0.293(4) 1 d G . P A 2
H21B H 0.109080 0.894617 0.588176 0.065 Uiso 0.293(4) 1 calc R U P A 2
C22B C 0.1757(9) 0.9322(13) 0.6546(6) 0.040(5) Uani 0.293(4) 1 d G . P A 2
H22B H 0.147978 1.005912 0.659137 0.048 Uiso 0.293(4) 1 calc R U P A 2
C23B C 0.2394(10) 0.8904(17) 0.6900(5) 0.053(8) Uani 0.293(4) 1 d G . P A 2
H23B H 0.255174 0.935553 0.718815 0.064 Uiso 0.293(4) 1 calc R U P A 2
C24B C 0.2800(9) 0.7825(18) 0.6833(5) 0.035(6) Uani 0.293(4) 1 d G . P A 2
H24B H 0.323472 0.753897 0.707533 0.042 Uiso 0.293(4) 1 calc R U P A 2
C13B C 0.241(2) 0.459(3) 0.6298(11) 0.038(6) Uani 0.293(4) 1 d . . P A 2
C18B C 0.2159(17) 0.380(3) 0.5890(9) 0.058(8) Uani 0.293(4) 1 d . . P A 2
H18B H 0.240068 0.390159 0.563066 0.069 Uiso 0.293(4) 1 calc R U P A 2
C6B C 0.3814(9) 0.4883(11) 0.5649(4) 0.027(4) Uani 0.293(4) 1 d G . P A 2
C5B C 0.4064(9) 0.4902(12) 0.5228(5) 0.028(5) Uani 0.293(4) 1 d G . P A 2
H5B H 0.435226 0.421586 0.514565 0.034 Uiso 0.293(4) 1 calc R U P A 2
C4B C 0.3892(9) 0.5925(14) 0.4927(4) 0.041(6) Uani 0.293(4) 1 d G . P A 2
H4B H 0.406238 0.593781 0.463993 0.050 Uiso 0.293(4) 1 calc R U P A 2
C3B C 0.3469(9) 0.6928(11) 0.5048(4) 0.033(5) Uani 0.293(4) 1 d G . P A 2
H3B H 0.335179 0.762743 0.484239 0.040 Uiso 0.293(4) 1 calc R U P A 2
C2B C 0.3220(8) 0.6909(11) 0.5468(4) 0.026(4) Uani 0.293(4) 1 d G . P A 2
H2B H 0.293107 0.759512 0.555055 0.032 Uiso 0.293(4) 1 calc R U P A 2
C1B C 0.3392(8) 0.5886(13) 0.5769(4) 0.022(4) Uani 0.293(4) 1 d G . P A 2
F1 F 0.2624(8) -0.0837(12) 0.4728(4) 0.228(5) Uani 1 1 d . . . . .
F4 F 0.2047(6) 0.0952(9) 0.4595(5) 0.203(4) Uani 1 1 d . . . . .
F2 F 0.1236(6) -0.0674(7) 0.4459(4) 0.177(4) Uani 1 1 d . . . . .
F3 F 0.2078(6) -0.0473(11) 0.4055(3) 0.201(4) Uani 1 1 d . . . . .
B1 B 0.1996(13) -0.0209(18) 0.4484(7) 0.118(4) Uani 1 1 d . . . . .
O1A O 0.4323(3) 0.6863(5) 0.59200(18) 0.0263(13) Uani 0.707(4) 1 d . . P A 1
C16A C 0.0917(8) 0.3340(11) 0.6361(4) 0.050(3) Uani 0.707(4) 1 d . . P A 1
H16A H 0.047261 0.280255 0.634056 0.060 Uiso 0.707(4) 1 calc R U P A 1
C15A C 0.1615(10) 0.3180(19) 0.6731(5) 0.047(3) Uani 0.707(4) 1 d . . P A 1
H15A H 0.162805 0.256061 0.696643 0.056 Uiso 0.707(4) 1 calc R U P A 1
C13A C 0.2249(8) 0.4838(12) 0.6397(4) 0.030(3) Uani 0.707(4) 1 d . . P A 1
C17A C 0.0886(6) 0.4258(10) 0.6036(4) 0.043(2) Uani 0.707(4) 1 d . . P A 1
H17A H 0.041226 0.436998 0.579451 0.052 Uiso 0.707(4) 1 calc R U P A 1
C19A C 0.2740(4) 0.7329(5) 0.6320(2) 0.027(2) Uani 0.707(4) 1 d G . P A 1
C20A C 0.2594(4) 0.8012(6) 0.59016(19) 0.039(2) Uani 0.707(4) 1 d G . P A 1
H20A H 0.274252 0.768408 0.563126 0.047 Uiso 0.707(4) 1 calc R U P A 1
C21A C 0.2231(4) 0.9174(5) 0.5879(2) 0.047(3) Uani 0.707(4) 1 d G . P A 1
H21A H 0.213071 0.964061 0.559346 0.056 Uiso 0.707(4) 1 calc R U P A 1
C22A C 0.2013(4) 0.9653(5) 0.6275(3) 0.048(3) Uani 0.707(4) 1 d G . P A 1
H22A H 0.176482 1.044752 0.625937 0.058 Uiso 0.707(4) 1 calc R U P A 1
C23A C 0.2159(5) 0.8970(7) 0.6693(2) 0.048(3) Uani 0.707(4) 1 d G . P A 1
H23A H 0.201073 0.929791 0.696310 0.058 Uiso 0.707(4) 1 calc R U P A 1
C24A C 0.2523(5) 0.7808(6) 0.6715(2) 0.040(3) Uani 0.707(4) 1 d G . P A 1
H24A H 0.262254 0.734137 0.700091 0.048 Uiso 0.707(4) 1 calc R U P A 1
C1A C 0.3321(3) 0.5298(5) 0.57906(15) 0.0249(19) Uani 0.707(4) 1 d G . P A 1
C6A C 0.3918(3) 0.5920(4) 0.56348(17) 0.0234(17) Uani 0.707(4) 1 d G . P A 1
C5A C 0.4116(3) 0.5550(5) 0.52187(18) 0.029(2) Uani 0.707(4) 1 d G . P A 1
H5A H 0.452369 0.597490 0.511216 0.034 Uiso 0.707(4) 1 calc R U P A 1
C4A C 0.3716(3) 0.4558(5) 0.49585(15) 0.032(2) Uani 0.707(4) 1 d G . P A 1
H4A H 0.385069 0.430533 0.467412 0.038 Uiso 0.707(4) 1 calc R U P A 1
C3A C 0.3119(3) 0.3936(4) 0.51144(17) 0.034(2) Uani 0.707(4) 1 d G . P A 1
H3A H 0.284543 0.325848 0.493653 0.040 Uiso 0.707(4) 1 calc R U P A 1
C2A C 0.2921(3) 0.4306(5) 0.55304(18) 0.0285(19) Uani 0.707(4) 1 d G . P A 1
H2A H 0.251316 0.388119 0.563697 0.034 Uiso 0.707(4) 1 calc R U P A 1
C18A C 0.1532(5) 0.5034(9) 0.6051(3) 0.037(2) Uani 0.707(4) 1 d . . P A 1
H18A H 0.149380 0.569578 0.582986 0.044 Uiso 0.707(4) 1 calc R U P A 1
C14A C 0.2279(9) 0.3930(13) 0.6748(5) 0.037(3) Uani 0.707(4) 1 d . . P A 1
H14A H 0.274700 0.382909 0.699507 0.044 Uiso 0.707(4) 1 calc R U P A 1


_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 2.2344(18) . ?
Cu1 P2 2.3222(18) . ?
Cu1 N1 2.097(5) . ?
Cu1 N2 2.058(5) . ?
P1 C19B 1.834(12) . ?
P1 C13B 1.77(3) . ?
P1 C1B 1.901(9) . ?
P1 C13A 1.859(13) . ?
P1 C19A 1.824(5) . ?
P1 C1A 1.849(4) . ?
P2 C12A 1.818(6) . ?
P2 C12B 1.825(6) . ?
P2 C31 1.830(6) . ?
O2 C55 1.208(9) . ?
O5 C59 1.499(11) . ?
O5 C58 1.325(11) . ?
O3 C55 1.301(9) . ?
O3 C56 1.455(8) . ?
O4 C58 1.206(11) . ?
N1 C37 1.374(8) . ?
N1 C45 1.335(8) . ?
N2 C46 1.343(8) . ?
N2 C54 1.384(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.378(17) . ?
C48 C47 1.385(10) . ?
C48 C49 1.410(10) . ?
C48 C58 1.516(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.469(12) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(10) . ?
C34 C35 1.400(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.371(9) . ?
C53 C54 1.414(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.399(9) . ?
C36 C31 1.390(9) . ?
C46 C45 1.483(9) . ?
C46 C47 1.416(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.417(9) . ?
C38 C39 1.363(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.431(10) . ?
C50 C51 1.353(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.415(10) . ?
C40 C41 1.326(11) . ?
C55 C43 1.506(9) . ?
C42 C37 1.422(9) . ?
C42 C41 1.434(10) . ?
C42 C43 1.432(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.357(10) . ?
C44 C45 1.407(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.381(9) . ?
C7A C12A 1.389(9) . ?
C7A O1A 1.497(9) . ?
C35 H35 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.376(11) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.396(11) . ?
C39 H39 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.384(9) . ?
C41 H41 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.398(9) . ?
C12B C7B 1.401(9) . ?
C12B C11B 1.387(9) . ?
C47 H47 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.400(9) . ?
C7B O1B 1.642(16) . ?
C49 C54 1.427(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.364(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.424(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.382(13) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.382(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C11B H11B 0.9500 . ?
C31 C32 1.409(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C32 H32 0.9500 . ?
C51 H51 0.9500 . ?
O1B C6B 1.355(16) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.22(5) . ?
C16B C17B 1.32(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.45(5) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.34(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.39(4) . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C13B C18B 1.44(4) . ?
C18B H18B 0.9500 . ?
C6B C5B 1.3900 . ?
C6B C1B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C1B 1.3900 . ?
F1 B1 1.33(2) . ?
F4 B1 1.285(19) . ?
F2 B1 1.39(2) . ?
F3 B1 1.318(18) . ?
O1A C6A 1.387(7) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.42(2) . ?
C16A C17A 1.356(15) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.390(19) . ?
C13A C18A 1.412(16) . ?
C13A C14A 1.404(18) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.383(13) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C18A H18A 0.9500 . ?
C14A H14A 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
P1 Cu1 P2 116.80(6) . . ?
N1 Cu1 P1 124.95(15) . . ?
N1 Cu1 P2 97.59(14) . . ?
N2 Cu1 P1 127.37(15) . . ?
N2 Cu1 P2 102.40(15) . . ?
N2 Cu1 N1 79.2(2) . . ?
C19B P1 Cu1 118.3(6) . . ?
C19B P1 C1B 103.8(7) . . ?
C13B P1 Cu1 120.3(12) . . ?
C13B P1 C19B 101.2(13) . . ?
C13B P1 C1B 104.5(11) . . ?
C1B P1 Cu1 106.8(4) . . ?
C13A P1 Cu1 122.1(4) . . ?
C19A P1 Cu1 116.1(2) . . ?
C19A P1 C13A 100.3(5) . . ?
C19A P1 C1A 108.1(3) . . ?
C1A P1 Cu1 106.71(19) . . ?
C1A P1 C13A 102.1(4) . . ?
C12A P2 Cu1 119.3(2) . . ?
C12A P2 C12B 102.0(3) . . ?
C12A P2 C31 105.3(3) . . ?
C12B P2 Cu1 120.3(2) . . ?
C12B P2 C31 103.8(3) . . ?
C31 P2 Cu1 104.4(2) . . ?
C58 O5 C59 115.4(9) . . ?
C55 O3 C56 116.5(6) . . ?
C37 N1 Cu1 124.2(4) . . ?
C45 N1 Cu1 113.7(4) . . ?
C45 N1 C37 119.7(5) . . ?
C46 N2 Cu1 115.1(4) . . ?
C46 N2 C54 118.6(5) . . ?
C54 N2 Cu1 126.2(4) . . ?
O5 C59 H59A 109.6 . . ?
O5 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 O5 110.3(12) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C47 C48 C49 120.3(6) . . ?
C47 C48 C58 119.2(7) . . ?
C49 C48 C58 120.5(7) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(7) . . ?
C35 C34 H34 120.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(7) . . ?
C54 C53 H53 119.8 . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C31 C36 C35 121.3(7) . . ?
N2 C46 C45 115.6(5) . . ?
N2 C46 C47 122.1(6) . . ?
C47 C46 C45 122.3(6) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(7) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C51 C50 C49 120.7(7) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 122.0(7) . . ?
O2 C55 O3 125.1(7) . . ?
O2 C55 C43 123.6(7) . . ?
O3 C55 C43 111.3(7) . . ?
C37 C42 C41 116.7(6) . . ?
C37 C42 C43 117.1(6) . . ?
C43 C42 C41 126.1(6) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(6) . . ?
C45 C44 H44 119.9 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.2(7) . . ?
C32 C33 H33 119.4 . . ?
C8A C7A H7A 118.3 . . ?
C8A C7A C12A 123.4(7) . . ?
C8A C7A O1A 118.2(6) . . ?
C12A C7A H7A 118.3 . . ?
C12A C7A O1A 118.4(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C7A C8A H8A 121.0 . . ?
C9A C8A C7A 118.1(7) . . ?
C9A C8A H8A 121.0 . . ?
N1 C37 C38 118.0(6) . . ?
N1 C37 C42 121.3(6) . . ?
C38 C37 C42 120.6(6) . . ?
C8A C9A H9A 119.3 . . ?
C8A C9A C10A 121.4(7) . . ?
C10A C9A H9A 119.3 . . ?
C38 C39 C40 119.5(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A C9A 118.6(8) . . ?
C11A C10A H10A 120.7 . . ?
C40 C41 C42 121.2(7) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.0(7) . . ?
C12A C11A H11A 119.0 . . ?
C42 C43 C55 121.6(7) . . ?
C44 C43 C55 118.6(6) . . ?
C44 C43 C42 119.7(6) . . ?
C7A C12A P2 120.8(5) . . ?
C7A C12A C11A 116.5(6) . . ?
C11A C12A P2 122.6(5) . . ?
N1 C45 C46 115.8(5) . . ?
N1 C45 C44 121.7(6) . . ?
C44 C45 C46 122.4(6) . . ?
C7B C12B P2 119.8(5) . . ?
C11B C12B P2 121.8(5) . . ?
C11B C12B C7B 118.4(6) . . ?
C48 C47 C46 119.5(6) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C12B C7B H7B 119.8 . . ?
C12B C7B O1B 115.4(7) . . ?
C8B C7B C12B 120.4(7) . . ?
C8B C7B H7B 119.8 . . ?
C8B C7B O1B 122.1(8) . . ?
C48 C49 C50 125.0(6) . . ?
C48 C49 C54 117.1(6) . . ?
C54 C49 C50 117.9(7) . . ?
C7B C8B H8B 120.2 . . ?
C9B C8B C7B 119.7(8) . . ?
C9B C8B H8B 120.2 . . ?
C53 C52 H52 120.2 . . ?
C53 C52 C51 119.6(7) . . ?
C51 C52 H52 120.2 . . ?
C8B C9B H9B 119.7 . . ?
C8B C9B C10B 120.6(8) . . ?
C10B C9B H9B 119.7 . . ?
N2 C54 C53 117.5(6) . . ?
N2 C54 C49 122.4(6) . . ?
C53 C54 C49 120.0(6) . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0(9) . . ?
C11B C10B H10B 120.0 . . ?
O3 C56 C57 107.5(7) . . ?
O3 C56 H56A 110.2 . . ?
O3 C56 H56B 110.2 . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C12B C11B H11B 119.6 . . ?
C10B C11B C12B 120.8(8) . . ?
C10B C11B H11B 119.6 . . ?
O5 C58 C48 110.9(9) . . ?
O4 C58 O5 125.2(8) . . ?
O4 C58 C48 123.8(9) . . ?
C36 C31 P2 119.5(5) . . ?
C36 C31 C32 117.9(6) . . ?
C32 C31 P2 121.6(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C6B O1B C7B 121.6(12) . . ?
C15B C16B H16B 118.6 . . ?
C15B C16B C17B 123(3) . . ?
C17B C16B H16B 118.6 . . ?
C16B C15B H15B 118.8 . . ?
C16B C15B C14B 122(4) . . ?
C14B C15B H15B 118.8 . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B C15B 121(4) . . ?
C13B C14B H14B 119.5 . . ?
C16B C17B H17B 121.0 . . ?
C16B C17B C18B 118(3) . . ?
C18B C17B H17B 121.0 . . ?
C20B C19B P1 124.7(10) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B P1 115.3(10) . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C14B C13B P1 121(3) . . ?
C14B C13B C18B 113(3) . . ?
C18B C13B P1 126(2) . . ?
C17B C18B C13B 123(3) . . ?
C17B C18B H18B 118.7 . . ?
C13B C18B H18B 118.7 . . ?
O1B C6B C5B 122.6(11) . . ?
O1B C6B C1B 117.4(11) . . ?
C5B C6B C1B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C6B C1B P1 114.6(7) . . ?
C2B C1B P1 125.3(7) . . ?
C2B C1B C6B 120.0 . . ?
F1 B1 F2 119.0(16) . . ?
F4 B1 F1 111.0(19) . . ?
F4 B1 F2 111.6(16) . . ?
F4 B1 F3 115.5(15) . . ?
F3 B1 F1 98.1(15) . . ?
F3 B1 F2 100.7(16) . . ?
C6A O1A C7A 118.3(5) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C17A C16A C15A 120.1(13) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 119.9(15) . . ?
C14A C15A H15A 120.0 . . ?
C18A C13A P1 119.6(9) . . ?
C14A C13A P1 120.6(10) . . ?
C14A C13A C18A 119.8(12) . . ?
C16A C17A H17A 119.5 . . ?
C16A C17A C18A 121.1(11) . . ?
C18A C17A H17A 119.5 . . ?
C20A C19A P1 123.2(4) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A P1 116.7(4) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C6A C1A P1 117.4(3) . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A P1 122.4(3) . . ?
O1A C6A C1A 117.5(4) . . ?
O1A C6A C5A 122.4(4) . . ?
C1A C6A C5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C13A C18A H18A 120.1 . . ?
C17A C18A C13A 119.7(10) . . ?
C17A C18A H18A 120.1 . . ?
C15A C14A C13A 119.2(13) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C19B C20B 165.7(9) . . . . ?
Cu1 P1 C19B C24B -14.5(10) . . . . ?
Cu1 P1 C13B C14B 63(4) . . . . ?
Cu1 P1 C13B C18B -110(3) . . . . ?
Cu1 P1 C13A C18A -179.6(6) . . . . ?
Cu1 P1 C13A C14A -1.3(12) . . . . ?
Cu1 P1 C19A C20A 119.7(4) . . . . ?
Cu1 P1 C19A C24A -64.3(4) . . . . ?
Cu1 P1 C1A C6A -57.1(3) . . . . ?
Cu1 P1 C1A C2A 117.6(3) . . . . ?
Cu1 P2 C12A C7A -33.6(6) . . . . ?
Cu1 P2 C12A C11A 145.2(5) . . . . ?
Cu1 P2 C12B C7B 27.5(6) . . . . ?
Cu1 P2 C12B C11B -153.3(5) . . . . ?
Cu1 P2 C31 C36 80.8(5) . . . . ?
Cu1 P2 C31 C32 -87.1(5) . . . . ?
Cu1 N1 C37 C38 16.1(8) . . . . ?
Cu1 N1 C37 C42 -162.4(5) . . . . ?
Cu1 N1 C45 C46 -8.9(7) . . . . ?
Cu1 N1 C45 C44 167.8(5) . . . . ?
Cu1 N2 C46 C45 -0.6(7) . . . . ?
Cu1 N2 C46 C47 -177.8(5) . . . . ?
Cu1 N2 C54 C53 -2.4(8) . . . . ?
Cu1 N2 C54 C49 177.8(5) . . . . ?
P1 C19B C20B C21B 179.7(13) . . . . ?
P1 C19B C24B C23B -179.7(12) . . . . ?
P1 C13B C18B C17B 178(3) . . . . ?
P1 C13A C18A C17A 172.7(7) . . . . ?
P1 C13A C14A C15A -174.0(11) . . . . ?
P1 C19A C20A C21A 175.8(5) . . . . ?
P1 C19A C24A C23A -176.1(5) . . . . ?
P1 C1A C6A O1A -2.1(5) . . . . ?
P1 C1A C6A C5A 174.9(4) . . . . ?
P1 C1A C2A C3A -174.6(4) . . . . ?
P2 C12B C7B C8B 176.8(5) . . . . ?
P2 C12B C7B O1B 12.8(9) . . . . ?
P2 C12B C11B C10B -176.5(6) . . . . ?
P2 C31 C32 C33 170.0(5) . . . . ?
O2 C55 C43 C42 -36.8(11) . . . . ?
O2 C55 C43 C44 140.5(8) . . . . ?
O3 C55 C43 C42 144.1(6) . . . . ?
O3 C55 C43 C44 -38.7(9) . . . . ?
N2 C46 C45 N1 6.4(8) . . . . ?
N2 C46 C45 C44 -170.2(6) . . . . ?
N2 C46 C47 C48 0.2(11) . . . . ?
C59 O5 C58 O4 2.9(16) . . . . ?
C59 O5 C58 C48 -175.3(9) . . . . ?
C48 C49 C54 N2 -0.8(10) . . . . ?
C48 C49 C54 C53 179.4(7) . . . . ?
C34 C33 C32 C31 -1.1(10) . . . . ?
C53 C52 C51 C50 -0.2(12) . . . . ?
C36 C31 C32 C33 2.0(9) . . . . ?
C46 N2 C54 C53 -179.1(6) . . . . ?
C46 N2 C54 C49 1.0(9) . . . . ?
C50 C49 C54 N2 176.0(6) . . . . ?
C50 C49 C54 C53 -3.8(10) . . . . ?
C55 O3 C56 C57 176.8(7) . . . . ?
C33 C34 C35 C36 0.3(11) . . . . ?
C7A C8A C9A C10A 1.8(12) . . . . ?
C7A O1A C6A C1A 146.0(5) . . . . ?
C7A O1A C6A C5A -31.0(7) . . . . ?
C35 C34 C33 C32 -0.1(11) . . . . ?
C35 C36 C31 P2 -170.1(5) . . . . ?
C35 C36 C31 C32 -1.7(9) . . . . ?
C8A C7A C12A P2 178.6(5) . . . . ?
C8A C7A C12A C11A -0.3(10) . . . . ?
C8A C7A O1A C6A 98.2(7) . . . . ?
C8A C9A C10A C11A -0.8(12) . . . . ?
C37 N1 C45 C46 -172.0(5) . . . . ?
C37 N1 C45 C44 4.6(9) . . . . ?
C37 C38 C39 C40 -1.3(10) . . . . ?
C37 C42 C41 C40 0.0(11) . . . . ?
C37 C42 C43 C55 -178.6(6) . . . . ?
C37 C42 C43 C44 4.2(9) . . . . ?
C9A C10A C11A C12A -0.8(11) . . . . ?
C39 C38 C37 N1 -174.3(6) . . . . ?
C39 C38 C37 C42 4.1(10) . . . . ?
C39 C40 C41 C42 2.8(12) . . . . ?
C10A C11A C12A P2 -177.6(6) . . . . ?
C10A C11A C12A C7A 1.3(10) . . . . ?
C41 C40 C39 C38 -2.2(12) . . . . ?
C41 C42 C37 N1 174.9(6) . . . . ?
C41 C42 C37 C38 -3.5(9) . . . . ?
C41 C42 C43 C55 3.5(11) . . . . ?
C41 C42 C43 C44 -173.8(7) . . . . ?
C43 C42 C37 N1 -3.3(9) . . . . ?
C43 C42 C37 C38 178.3(6) . . . . ?
C43 C42 C41 C40 178.0(7) . . . . ?
C43 C44 C45 N1 -3.6(10) . . . . ?
C43 C44 C45 C46 172.8(6) . . . . ?
C12A P2 C12B C7B -107.1(5) . . . . ?
C12A P2 C12B C11B 72.1(6) . . . . ?
C12A P2 C31 C36 -152.8(5) . . . . ?
C12A P2 C31 C32 39.4(6) . . . . ?
C12A C7A C8A C9A -1.2(11) . . . . ?
C12A C7A O1A C6A -82.9(7) . . . . ?
C45 N1 C37 C38 177.3(6) . . . . ?
C45 N1 C37 C42 -1.1(9) . . . . ?
C45 C46 C47 C48 -176.9(7) . . . . ?
C45 C44 C43 C55 -178.3(6) . . . . ?
C45 C44 C43 C42 -1.0(10) . . . . ?
C12B P2 C12A C7A 101.6(5) . . . . ?
C12B P2 C12A C11A -79.6(6) . . . . ?
C12B P2 C31 C36 -46.0(6) . . . . ?
C12B P2 C31 C32 146.2(5) . . . . ?
C12B C7B C8B C9B 1.4(10) . . . . ?
C12B C7B O1B C6B 74.5(13) . . . . ?
C47 C48 C49 C50 -176.4(7) . . . . ?
C47 C48 C49 C54 0.2(11) . . . . ?
C47 C48 C58 O5 42.9(12) . . . . ?
C47 C48 C58 O4 -135.3(10) . . . . ?
C47 C46 C45 N1 -176.3(6) . . . . ?
C47 C46 C45 C44 7.1(10) . . . . ?
C7B C12B C11B C10B 2.7(11) . . . . ?
C7B C8B C9B C10B -0.8(12) . . . . ?
C7B O1B C6B C5B 31.6(17) . . . . ?
C7B O1B C6B C1B -146.9(9) . . . . ?
C49 C48 C47 C46 0.1(11) . . . . ?
C49 C48 C58 O5 -140.7(8) . . . . ?
C49 C48 C58 O4 41.1(14) . . . . ?
C49 C50 C51 C52 0.5(12) . . . . ?
C8B C7B O1B C6B -89.2(14) . . . . ?
C8B C9B C10B C11B 1.2(13) . . . . ?
C52 C53 C54 N2 -175.7(6) . . . . ?
C52 C53 C54 C49 4.2(10) . . . . ?
C9B C10B C11B C12B -2.1(12) . . . . ?
C54 N2 C46 C45 176.5(5) . . . . ?
C54 N2 C46 C47 -0.8(9) . . . . ?
C54 C53 C52 C51 -2.2(11) . . . . ?
C56 O3 C55 O2 -1.6(12) . . . . ?
C56 O3 C55 C43 177.5(6) . . . . ?
C11B C12B C7B C8B -2.4(9) . . . . ?
C11B C12B C7B O1B -166.4(7) . . . . ?
C58 O5 C59 C60 173.6(12) . . . . ?
C58 C48 C47 C46 176.5(8) . . . . ?
C58 C48 C49 C50 7.3(12) . . . . ?
C58 C48 C49 C54 -176.2(7) . . . . ?
C31 P2 C12A C7A -150.3(5) . . . . ?
C31 P2 C12A C11A 28.6(6) . . . . ?
C31 P2 C12B C7B 143.6(5) . . . . ?
C31 P2 C12B C11B -37.2(6) . . . . ?
C31 C36 C35 C34 0.6(10) . . . . ?
C51 C50 C49 C48 178.0(8) . . . . ?
C51 C50 C49 C54 1.5(11) . . . . ?
O1B C7B C8B C9B 164.4(8) . . . . ?
O1B C6B C5B C4B -178.4(15) . . . . ?
O1B C6B C1B P1 2.2(13) . . . . ?
O1B C6B C1B C2B 178.5(14) . . . . ?
C16B C15B C14B C13B 4(6) . . . . ?
C16B C17B C18B C13B -1(5) . . . . ?
C15B C16B C17B C18B -2(6) . . . . ?
C15B C14B C13B P1 180(3) . . . . ?
C15B C14B C13B C18B -6(5) . . . . ?
C14B C13B C18B C17B 5(5) . . . . ?
C17B C16B C15B C14B 1(6) . . . . ?
C19B P1 C13B C14B -70(3) . . . . ?
C19B P1 C13B C18B 117(3) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C13B P1 C19B C20B -60.5(15) . . . . ?
C13B P1 C19B C24B 119.2(13) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C5B C6B C1B P1 -176.3(10) . . . . ?
C5B C6B C1B C2B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C2B C1B P1 175.9(12) . . . . ?
C3B C2B C1B C6B 0.0 . . . . ?
C1B P1 C19B C20B 47.6(12) . . . . ?
C1B P1 C19B C24B -132.7(9) . . . . ?
C1B P1 C13B C14B -177(3) . . . . ?
C1B P1 C13B C18B 10(3) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
O1A C7A C8A C9A 177.5(6) . . . . ?
O1A C7A C12A P2 -0.2(8) . . . . ?
O1A C7A C12A C11A -179.0(5) . . . . ?
O1A C6A C5A C4A 176.9(6) . . . . ?
C16A C15A C14A C13A 0(2) . . . . ?
C16A C17A C18A C13A 2.7(15) . . . . ?
C15A C16A C17A C18A 1.5(18) . . . . ?
C13A P1 C19A C20A -106.6(5) . . . . ?
C13A P1 C19A C24A 69.4(5) . . . . ?
C13A P1 C1A C6A 173.7(5) . . . . ?
C13A P1 C1A C2A -11.6(6) . . . . ?
C17A C16A C15A C14A -3(2) . . . . ?
C19A P1 C13A C18A 50.5(8) . . . . ?
C19A P1 C13A C14A -131.3(10) . . . . ?
C19A P1 C1A C6A 68.4(4) . . . . ?
C19A P1 C1A C2A -116.8(4) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C1A P1 C13A C18A -60.8(9) . . . . ?
C1A P1 C13A C14A 117.5(10) . . . . ?
C1A P1 C19A C20A -0.1(5) . . . . ?
C1A P1 C19A C24A 175.9(4) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C2A C1A C6A O1A -177.0(5) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C18A C13A C14A C15A 4(2) . . . . ?
C14A C13A C18A C17A -5.6(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'mitigen microloop in fomblin oil'
_olex2_submission_original_sample_id 'Cu DPEPhos DCBQ BF4'
_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_ch1jw309v_0m
_database_code_depnum_ccdc_archive 'CCDC 2239632'
loop_
_audit_author_name
_audit_author_address
'Craig Robertson'
;University of Sheffield
United Kingdom
;
_audit_update_record             
;
2023-02-04 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H52 Cu N2 O5 P2, 0.533(B F4), 0.467(B F3), 0.467(F)'
_chemical_formula_sum            'C63 H52 B Cu F4 N2 O5 P2'
_chemical_formula_weight         1129.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.2410(5)
_cell_length_b                   14.6532(8)
_cell_length_c                   18.4225(8)
_cell_angle_alpha                73.672(3)
_cell_angle_beta                 86.086(3)
_cell_angle_gamma                70.147(3)
_cell_volume                     2737.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7627
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      69.737
_cell_measurement_theta_min      3.335
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.7137.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57710
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.817
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6737
_reflns_number_total             10363
_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 (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         10363
_refine_ls_number_restraints     860
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.020
_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)+(0.1440P)²+9.8274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.3025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63A-C62A \\sim C62B-C63B
 with sigma of 0.02
 O4B-C51B \\sim O4A-C51A
 with sigma of 0.02
 N2-C57A \\sim N2-C57B
 with sigma of 0.02
 O5B-C62B \\sim O5A-C62A
 with sigma of 0.02
 N2-C49A \\sim N2-C49B
 with sigma of 0.02
 C57A-C56A \\sim C57B-C56B
 with sigma of 0.02
 C48-C50A \\sim C48-C50B
 with sigma of 0.04
 C57A-C52A \\sim C57B-C52B
 with sigma of 0.02
 C52A-C50A \\sim C52B-C50B
 with sigma of 0.04
 C48-C49A \\sim C48-C49B
 with sigma of 0.02
 C54A-C55A \\sim C54B-C55B
 with sigma of 0.02
 C57A-C51A \\sim C57B-C51B
 with sigma of 0.04
 C54A-C52A \\sim C54B-C52B
 with sigma of 0.04
 C49A-C50A \\sim C49B-C50B
 with sigma of 0.02
 C55A-C53A \\sim C55B-C53B
 with sigma of 0.04
 C55A-C56A \\sim C55B-C56B
 with sigma of 0.02
 C53A-C51A \\sim C53B-C51B
 with sigma of 0.04
 C52A-C53A \\sim C52B-C53B
 with sigma of 0.02
 C52A-C51A \\sim C52B-C51B
 with sigma of 0.02
 C54A-C53A \\sim C54B-C53B
 with sigma of 0.02
 C54A-C56A \\sim C54B-C56B
 with sigma of 0.04
 C49A-C51A \\sim C49B-C51B
 with sigma of 0.04
 C56A-C52A \\sim C56B-C52B
 with sigma of 0.04
 N2-C56A \\sim N2-C56B
 with sigma of 0.04
 N2-C52A \\sim N2-C52B
 with sigma of 0.04
 N2-C50A \\sim N2-C50B
 with sigma of 0.04
 C57A-C55A \\sim C57B-C55B
 with sigma of 0.04
 C50A-C51A \\sim C50B-C51B
 with sigma of 0.02
 C57A-C53A \\sim C57B-C53B
 with sigma of 0.04
 C61B-C51B \\sim C61A-C51A
 with sigma of 0.02
 O4B-C61B \\sim O4A-C61A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4B) = Uanis(C61B) = Uanis(O5B) = Uanis(C62B) = Uanis(C63B)
Uanis(C61B) = Uanis(O5B) = Uanis(C62B) = Uanis(C63B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=
 Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=1-FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=FVAR(1)
 Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=
 Sof(H26B)=Sof(C27B)=Sof(H27B)=1-FVAR(2)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=
 Sof(H26A)=Sof(C27A)=Sof(H27A)=FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(O4B)=Sof(O5B)=Sof(C49B)=Sof(C50B)=
 Sof(H50B)=Sof(C51B)=Sof(C52B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(H54B)=
 Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(C61B)=Sof(C62B)=
 Sof(H62A)=Sof(H62B)=Sof(C63B)=Sof(H63C)=Sof(H63A)=Sof(H63B)=Sof(B1B)=1-FVAR(3)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(O4A)=Sof(O5A)=Sof(C49A)=Sof(C50A)=
 Sof(H50A)=Sof(C51A)=Sof(C52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(C61A)=Sof(C62A)=
 Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(B1A)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C62A(H62C,H62D), C62B(H62A,H62B)
6.b Me refined with riding coordinates:
 C63B(H63C,H63A,H63B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C35A(H35A), C36A(H36A), C37A(H37A),
 C38A(H38A), C39A(H39A), C50A(H50A), C53A(H53A), C54A(H54A), C55A(H55A),
 C56A(H56A), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C35B(H35B), C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B), C50B(H50B),
 C53B(H53B), C54B(H54B), C55B(H55B), C56B(H56B)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C63A(H63D,H63E,
 H63F)
;
_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 0.13247(7) 0.40729(7) 0.27051(4) 0.0423(3) Uani 1 1 d . . . . .
P1 P 0.31962(14) 0.28864(14) 0.31859(8) 0.0503(4) Uani 1 1 d . . . . .
P2 P -0.00244(15) 0.35576(14) 0.21753(9) 0.0512(4) Uani 1 1 d . . . . .
O1 O 0.2473(4) 0.2266(3) 0.1959(2) 0.0495(10) Uani 1 1 d . . . . .
O2 O 0.2632(5) 0.8561(4) 0.0732(4) 0.0850(18) Uani 1 1 d . . . . .
O3 O 0.0609(5) 0.9103(4) 0.1062(4) 0.0739(15) Uani 1 1 d . . . . .
N1 N 0.1473(4) 0.5429(4) 0.2025(3) 0.0448(11) Uani 1 1 d . . . . .
N2 N 0.0290(5) 0.5057(5) 0.3327(3) 0.0512(12) Uani 1 1 d D . . . .
C1 C 0.3765(6) 0.2168(5) 0.1909(3) 0.0468(13) Uani 1 1 d . . . . .
C2 C 0.4262(6) 0.2408(5) 0.2474(3) 0.0528(15) Uani 1 1 d . . . . .
C3 C 0.5551(6) 0.2311(7) 0.2440(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.593508 0.246527 0.281184 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6256(7) 0.1986(7) 0.1855(4) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.713040 0.190907 0.183757 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5719(6) 0.1773(6) 0.1299(4) 0.0584(16) Uani 1 1 d . . . . .
H5 H 0.622664 0.155736 0.090508 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4440(6) 0.1872(5) 0.1308(4) 0.0504(14) Uani 1 1 d . . . . .
C7 C 0.3747(7) 0.1651(6) 0.0720(4) 0.0602(16) Uani 1 1 d . . . . .
C8 C 0.2402(6) 0.2402(6) 0.0627(4) 0.0593(16) Uani 1 1 d . . . . .
C9 C 0.1696(7) 0.2838(8) -0.0033(4) 0.076(2) Uani 1 1 d . . . . .
H9 H 0.206160 0.268494 -0.048304 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0454(7) 0.3504(9) -0.0069(5) 0.088(3) Uani 1 1 d . . . . .
H10 H 0.000333 0.381534 -0.054115 0.105 Uiso 1 1 calc R U . . .
C11 C -0.0126(7) 0.3711(7) 0.0594(4) 0.069(2) Uani 1 1 d . . . . .
H11 H -0.097924 0.414375 0.057620 0.083 Uiso 1 1 calc R U . . .
C12 C 0.0566(6) 0.3275(6) 0.1280(4) 0.0527(15) Uani 1 1 d . . . . .
C13 C 0.1814(6) 0.2645(5) 0.1276(4) 0.0506(14) Uani 1 1 d . . . . .
C14 C 0.3706(9) 0.0571(7) 0.1025(6) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.457142 0.009014 0.110724 0.136 Uiso 1 1 calc R U . . .
H14B H 0.325475 0.042784 0.065760 0.136 Uiso 1 1 calc R U . . .
H14C H 0.326636 0.050879 0.150530 0.136 Uiso 1 1 calc R U . . .
C15 C 0.4434(7) 0.1730(7) -0.0033(4) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.444620 0.242020 -0.024272 0.101 Uiso 1 1 calc R U . . .
H15B H 0.399039 0.156309 -0.038996 0.101 Uiso 1 1 calc R U . . .
H15C H 0.530450 0.125834 0.005369 0.101 Uiso 1 1 calc R U . . .
C16 C 0.4172(6) 0.3349(6) 0.3650(3) 0.0583(16) Uani 1 1 d . . . . .
C17 C 0.5008(8) 0.2788(9) 0.4257(4) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.510832 0.209441 0.446717 0.105 Uiso 1 1 calc R U . . .
C18 C 0.5707(10) 0.3220(12) 0.4568(6) 0.108(3) Uani 1 1 d . . . . .
H18 H 0.628494 0.281110 0.497903 0.129 Uiso 1 1 calc R U . . .
C19 C 0.5584(8) 0.4156(11) 0.4310(5) 0.093(3) Uani 1 1 d . . . . .
H19 H 0.608443 0.442996 0.452221 0.112 Uiso 1 1 calc R U . . .
C20 C 0.4726(7) 0.4771(9) 0.3722(5) 0.086(2) Uani 1 1 d . . . . .
H20 H 0.462306 0.546818 0.353394 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4019(7) 0.4350(8) 0.3413(4) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.340767 0.477494 0.302231 0.088 Uiso 1 1 calc R U . . .
C22 C 0.3110(7) 0.1722(7) 0.3851(4) 0.0730(19) Uani 1 1 d . . . . .
C28 C -0.1643(6) 0.4448(7) 0.1948(4) 0.0642(17) Uani 1 1 d . . . . .
C29 C -0.1904(7) 0.5429(8) 0.1928(4) 0.076(2) Uani 1 1 d . . . . .
H29 H -0.122347 0.565169 0.198350 0.091 Uiso 1 1 calc R U . . .
C30 C -0.3133(8) 0.6126(10) 0.1828(6) 0.101(3) Uani 1 1 d . . . . .
H30 H -0.327788 0.680602 0.182259 0.121 Uiso 1 1 calc R U . . .
C31 C -0.4131(9) 0.5821(11) 0.1739(5) 0.109(3) Uani 1 1 d . . . . .
H31 H -0.497310 0.628205 0.168335 0.131 Uiso 1 1 calc R U . . .
C32 C -0.3907(8) 0.4902(11) 0.1732(6) 0.114(3) Uani 1 1 d . . . . .
H32 H -0.459226 0.469688 0.165348 0.137 Uiso 1 1 calc R U . . .
C33 C -0.2655(8) 0.4180(10) 0.1839(7) 0.115(4) Uani 1 1 d . . . . .
H33 H -0.252573 0.350690 0.183423 0.138 Uiso 1 1 calc R U . . .
C40 C 0.2159(5) 0.5594(5) 0.1377(3) 0.0430(12) Uani 1 1 d . . . . .
C41 C 0.2713(5) 0.4775(5) 0.1062(3) 0.0436(13) Uani 1 1 d . . . . .
H41 H 0.264944 0.413148 0.131135 0.052 Uiso 1 1 calc R U . . .
C42 C 0.3341(6) 0.4909(5) 0.0398(4) 0.0478(14) Uani 1 1 d . . . . .
H42 H 0.368682 0.436296 0.017953 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3478(6) 0.5840(5) 0.0041(4) 0.0525(15) Uani 1 1 d . . . . .
H43 H 0.394505 0.591341 -0.040827 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2946(6) 0.6655(5) 0.0330(4) 0.0523(15) Uani 1 1 d . . . . .
H44 H 0.303373 0.728859 0.007461 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2266(6) 0.6548(5) 0.1008(4) 0.0497(14) Uani 1 1 d . . . . .
C46 C 0.1611(7) 0.7367(6) 0.1324(5) 0.0656(18) Uani 1 1 d . . . . .
C47 C 0.0922(9) 0.7168(6) 0.1963(6) 0.084(3) Uani 1 1 d . . . . .
H47 H 0.049118 0.769846 0.218584 0.100 Uiso 1 1 calc R U . . .
C48 C 0.0840(7) 0.6207(6) 0.2292(4) 0.0613(17) Uani 1 1 d D . . . .
C58 C 0.1708(8) 0.8400(6) 0.1000(5) 0.070(2) Uani 1 1 d . . . . .
C59 C 0.0634(8) 1.0134(6) 0.0885(6) 0.074(2) Uani 1 1 d . . . . .
H59A H 0.090141 1.034852 0.035963 0.089 Uiso 1 1 calc R U . . .
H59B H 0.123020 1.017969 0.123413 0.089 Uiso 1 1 calc R U . . .
C60 C -0.0697(8) 1.0787(6) 0.0980(6) 0.080(2) Uani 1 1 d . . . . .
H60A H -0.128368 1.068670 0.066552 0.120 Uiso 1 1 calc R U . . .
H60B H -0.075117 1.149772 0.082525 0.120 Uiso 1 1 calc R U . . .
H60C H -0.092051 1.060297 0.151239 0.120 Uiso 1 1 calc R U . . .
F1A F -0.7818(13) 0.6989(10) 0.3246(8) 0.115(4) Uiso 0.533(8) 1 d . . P A 1
F2A F -0.8221(11) 0.8607(8) 0.2591(6) 0.089(3) Uiso 0.533(8) 1 d . . P A 1
F3A F -0.9786(13) 0.8144(9) 0.3337(7) 0.099(4) Uiso 0.533(8) 1 d . . P A 1
F4A F -0.8074(18) 0.8184(12) 0.3908(10) 0.125(5) Uiso 0.533(8) 1 d . . P A 1
O4A O -0.3834(11) 0.7501(10) 0.3995(8) 0.111(5) Uani 0.533(8) 1 d D . P A 1
O5A O -0.375(2) 0.785(2) 0.2854(12) 0.225(12) Uani 0.533(8) 1 d D . P A 1
C23A C 0.2826(13) 0.1812(13) 0.4668(7) 0.087(4) Uani 0.657(10) 1 d . . P B 1
H23A H 0.279139 0.240413 0.479754 0.104 Uiso 0.657(10) 1 calc R U P B 1
C24A C 0.2626(15) 0.1007(15) 0.5202(9) 0.106(5) Uani 0.657(10) 1 d . . P B 1
H24A H 0.245374 0.103397 0.570930 0.127 Uiso 0.657(10) 1 calc R U P B 1
C25A C 0.2680(16) 0.0149(16) 0.4985(10) 0.106(5) Uani 0.657(10) 1 d . . P B 1
H25A H 0.265716 -0.044457 0.535618 0.127 Uiso 0.657(10) 1 calc R U P B 1
C26A C 0.277(3) 0.0171(17) 0.4203(12) 0.126(8) Uani 0.657(10) 1 d . . P B 1
H26A H 0.261643 -0.033344 0.403079 0.151 Uiso 0.657(10) 1 calc R U P B 1
C27A C 0.3088(17) 0.0957(12) 0.3699(8) 0.095(4) Uani 0.657(10) 1 d . . P B 1
H27A H 0.330493 0.090009 0.320212 0.114 Uiso 0.657(10) 1 calc R U P B 1
C34A C 0.008(2) 0.220(2) 0.2937(16) 0.041(5) Uani 0.269(18) 1 d . . P C 1
C35A C -0.037(3) 0.216(2) 0.3688(16) 0.053(6) Uani 0.269(18) 1 d . . P C 1
H35A H -0.067902 0.277801 0.382678 0.064 Uiso 0.269(18) 1 calc R U P C 1
C36A C -0.039(3) 0.133(2) 0.4198(16) 0.056(6) Uani 0.269(18) 1 d . . P C 1
H36A H -0.068664 0.136694 0.468741 0.067 Uiso 0.269(18) 1 calc R U P C 1
C37A C 0.002(3) 0.040(2) 0.4038(18) 0.063(7) Uani 0.269(18) 1 d . . P C 1
H37A H 0.002979 -0.019489 0.441555 0.075 Uiso 0.269(18) 1 calc R U P C 1
C38A C 0.041(3) 0.037(3) 0.331(2) 0.065(8) Uani 0.269(18) 1 d . . P C 1
H38A H 0.064223 -0.023651 0.316953 0.078 Uiso 0.269(18) 1 calc R U P C 1
C39A C 0.046(3) 0.126(2) 0.2803(18) 0.048(6) Uani 0.269(18) 1 d . . P C 1
H39A H 0.077321 0.122159 0.231705 0.057 Uiso 0.269(18) 1 calc R U P C 1
C49A C -0.0082(15) 0.6010(9) 0.2879(9) 0.058(5) Uani 0.533(8) 1 d D . P A 1
C50A C -0.1184(14) 0.6830(12) 0.2940(9) 0.077(4) Uani 0.533(8) 1 d D . P A 1
H50A H -0.136048 0.748495 0.260020 0.093 Uiso 0.533(8) 1 calc R U P A 1
C51A C -0.1966(13) 0.6626(11) 0.3509(8) 0.075(4) Uani 0.533(8) 1 d D . P A 1
C52A C -0.1603(12) 0.5682(11) 0.4050(7) 0.055(3) Uani 0.533(8) 1 d D . P A 1
C53A C -0.2272(16) 0.5442(16) 0.4701(9) 0.066(5) Uani 0.533(8) 1 d D . P A 1
H53A H -0.303146 0.592724 0.479622 0.079 Uiso 0.533(8) 1 calc R U P A 1
C54A C -0.1838(17) 0.4522(16) 0.5190(10) 0.059(5) Uani 0.533(8) 1 d D . P A 1
H54A H -0.227526 0.437478 0.564402 0.071 Uiso 0.533(8) 1 calc R U P A 1
C55A C -0.0747(16) 0.3767(13) 0.5047(8) 0.056(4) Uani 0.533(8) 1 d D . P A 1
H55A H -0.050363 0.310757 0.538500 0.068 Uiso 0.533(8) 1 calc R U P A 1
C56A C -0.0042(14) 0.3967(11) 0.4436(7) 0.048(3) Uani 0.533(8) 1 d D . P A 1
H56A H 0.073062 0.347946 0.436117 0.058 Uiso 0.533(8) 1 calc R U P A 1
C57A C -0.050(3) 0.4922(12) 0.3920(13) 0.051(4) Uani 0.533(8) 1 d D . P A 1
C61A C -0.319(2) 0.7507(17) 0.3543(12) 0.116(7) Uani 0.533(8) 1 d D . P A 1
C62A C -0.529(2) 0.8621(17) 0.2748(14) 0.123(7) Uani 0.533(8) 1 d D . P A 1
H62C H -0.530052 0.930790 0.272519 0.148 Uiso 0.533(8) 1 calc R U P A 1
H62D H -0.560239 0.865567 0.224868 0.148 Uiso 0.533(8) 1 calc R U P A 1
C63A C -0.628(3) 0.836(2) 0.3357(15) 0.140(9) Uani 0.533(8) 1 d D . P A 1
H63D H -0.590301 0.767012 0.368167 0.210 Uiso 0.533(8) 1 calc R U P A 1
H63E H -0.704143 0.841129 0.309785 0.210 Uiso 0.533(8) 1 calc R U P A 1
H63F H -0.650225 0.883416 0.366769 0.210 Uiso 0.533(8) 1 calc R U P A 1
B1A B -0.827(2) 0.7966(13) 0.3261(10) 0.058(4) Uiso 0.533(8) 1 d . . P A 1
F1B F -0.698(3) 0.717(2) 0.3093(17) 0.216(11) Uiso 0.467(8) 1 d . . P A 2
F2B F -0.7649(16) 0.8825(12) 0.2455(9) 0.114(5) Uiso 0.467(8) 1 d . . P A 2
F3B F -0.746(3) 0.818(2) 0.3881(18) 0.192(12) Uiso 0.467(8) 1 d . . P A 2
F4B F -0.907(2) 0.8153(14) 0.3325(11) 0.137(6) Uiso 0.467(8) 1 d . . P A 2
O4B O -0.2445(19) 0.7249(15) 0.4891(10) 0.147(5) Uani 0.467(8) 1 d D . P A 2
O5B O -0.278(2) 0.8261(16) 0.3547(11) 0.147(5) Uani 0.467(8) 1 d D . P A 2
C23B C 0.197(2) 0.1489(16) 0.3930(10) 0.062(5) Uani 0.343(10) 1 d . . P B 2
H23B H 0.122692 0.199902 0.367752 0.074 Uiso 0.343(10) 1 calc R U P B 2
C24B C 0.185(3) 0.058(2) 0.4344(19) 0.097(9) Uani 0.343(10) 1 d . . P B 2
H24B H 0.105833 0.049690 0.448743 0.116 Uiso 0.343(10) 1 calc R U P B 2
C25B C 0.304(3) -0.022(3) 0.4537(19) 0.092(8) Uani 0.343(10) 1 d . . P B 2
H25B H 0.300468 -0.086054 0.481095 0.111 Uiso 0.343(10) 1 calc R U P B 2
C26B C 0.414(3) -0.015(2) 0.4381(14) 0.090(7) Uani 0.343(10) 1 d . . P B 2
H26B H 0.488400 -0.072707 0.453032 0.109 Uiso 0.343(10) 1 calc R U P B 2
C27B C 0.421(2) 0.0807(18) 0.3974(11) 0.076(6) Uani 0.343(10) 1 d . . P B 2
H27B H 0.499314 0.085324 0.377627 0.091 Uiso 0.343(10) 1 calc R U P B 2
C34B C -0.0419(12) 0.2486(9) 0.2663(7) 0.056(3) Uani 0.731(18) 1 d . . P C 2
C35B C -0.1126(18) 0.2550(12) 0.3324(9) 0.096(6) Uani 0.731(18) 1 d . . P C 2
H35B H -0.147119 0.317468 0.344585 0.115 Uiso 0.731(18) 1 calc R U P C 2
C36B C -0.131(2) 0.1679(13) 0.3792(11) 0.132(9) Uani 0.731(18) 1 d . . P C 2
H36B H -0.174299 0.170063 0.425023 0.158 Uiso 0.731(18) 1 calc R U P C 2
C37B C -0.0847(19) 0.0778(13) 0.3589(10) 0.114(7) Uani 0.731(18) 1 d . . P C 2
H37B H -0.099899 0.019504 0.390540 0.137 Uiso 0.731(18) 1 calc R U P C 2
C38B C -0.0170(14) 0.0711(10) 0.2933(9) 0.081(4) Uani 0.731(18) 1 d . . P C 2
H38B H 0.013277 0.009657 0.279347 0.097 Uiso 0.731(18) 1 calc R U P C 2
C39B C 0.0044(12) 0.1564(9) 0.2494(7) 0.056(3) Uani 0.731(18) 1 d . . P C 2
H39B H 0.053129 0.152155 0.205475 0.067 Uiso 0.731(18) 1 calc R U P C 2
C49B C 0.0218(15) 0.5998(10) 0.3028(9) 0.049(4) Uani 0.467(8) 1 d D . P A 2
C50B C -0.0704(13) 0.6740(12) 0.3312(9) 0.060(3) Uani 0.467(8) 1 d D . P A 2
H50B H -0.084649 0.743393 0.307094 0.072 Uiso 0.467(8) 1 calc R U P A 2
C51B C -0.1399(16) 0.6470(13) 0.3934(11) 0.077(4) Uani 0.467(8) 1 d D . P A 2
C52B C -0.1251(14) 0.5455(13) 0.4301(9) 0.057(3) Uani 0.467(8) 1 d D . P A 2
C53B C -0.1976(18) 0.5154(16) 0.4914(12) 0.060(5) Uani 0.467(8) 1 d D . P A 2
H53B H -0.265148 0.563816 0.508295 0.072 Uiso 0.467(8) 1 calc R U P A 2
C54B C -0.169(2) 0.4159(17) 0.5256(12) 0.061(5) Uani 0.467(8) 1 d D . P A 2
H54B H -0.211963 0.394474 0.569737 0.074 Uiso 0.467(8) 1 calc R U P A 2
C55B C -0.076(3) 0.3426(17) 0.4972(11) 0.081(7) Uani 0.467(8) 1 d D . P A 2
H55B H -0.055271 0.272994 0.523051 0.097 Uiso 0.467(8) 1 calc R U P A 2
C56B C -0.015(2) 0.3715(13) 0.4329(8) 0.063(5) Uani 0.467(8) 1 d D . P A 2
H56B H 0.040636 0.321875 0.411017 0.076 Uiso 0.467(8) 1 calc R U P A 2
C57B C -0.033(3) 0.4736(14) 0.3988(13) 0.052(5) Uani 0.467(8) 1 d D . P A 2
C61B C -0.224(3) 0.727(2) 0.4301(15) 0.147(5) Uani 0.467(8) 1 d D . P A 2
C62B C -0.360(3) 0.9548(19) 0.3424(16) 0.147(5) Uani 0.467(8) 1 d D . P A 2
H62A H -0.405947 0.971405 0.387332 0.176 Uiso 0.467(8) 1 calc R U P A 2
H62B H -0.309291 0.999266 0.320932 0.176 Uiso 0.467(8) 1 calc R U P A 2
C63B C -0.446(3) 0.943(2) 0.2803(16) 0.147(5) Uani 0.467(8) 1 d D . P A 2
H63C H -0.511151 1.007782 0.258206 0.220 Uiso 0.467(8) 1 calc R U P A 2
H63A H -0.392152 0.920025 0.240329 0.220 Uiso 0.467(8) 1 calc R U P A 2
H63B H -0.486594 0.892802 0.305208 0.220 Uiso 0.467(8) 1 calc R U P A 2
B1B B -0.763(5) 0.784(3) 0.347(2) 0.119(11) Uiso 0.467(8) 1 d . . 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 2.2665(17) . ?
Cu1 P2 2.2841(18) . ?
Cu1 N1 2.084(6) . ?
Cu1 N2 2.086(5) . ?
P1 C2 1.838(6) . ?
P1 C16 1.831(7) . ?
P1 C22 1.829(9) . ?
P2 C12 1.839(6) . ?
P2 C28 1.837(7) . ?
P2 C34A 2.06(3) . ?
P2 C34B 1.759(11) . ?
O1 C1 1.409(7) . ?
O1 C13 1.378(8) . ?
O2 C58 1.188(9) . ?
O3 C58 1.335(9) . ?
O3 C59 1.463(9) . ?
N1 C40 1.386(8) . ?
N1 C48 1.328(8) . ?
N2 C49A 1.344(14) . ?
N2 C57A 1.372(12) . ?
N2 C49B 1.309(14) . ?
N2 C57B 1.405(13) . ?
C1 C2 1.392(9) . ?
C1 C6 1.386(8) . ?
C2 C3 1.406(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(9) . ?
C6 C7 1.539(10) . ?
C7 C8 1.526(10) . ?
C7 C14 1.538(11) . ?
C7 C15 1.536(9) . ?
C8 C9 1.365(11) . ?
C8 C13 1.402(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(10) . ?
C12 C13 1.394(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.382(10) . ?
C16 C21 1.360(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.281(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(12) . ?
C21 H21 0.9500 . ?
C22 C23A 1.550(15) . ?
C22 C27A 1.237(18) . ?
C22 C23B 1.43(2) . ?
C22 C27B 1.45(2) . ?
C28 C29 1.356(13) . ?
C28 C33 1.365(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.287(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.431(15) . ?
C33 H33 0.9500 . ?
C40 C41 1.414(8) . ?
C40 C45 1.413(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.418(9) . ?
C45 C46 1.434(9) . ?
C46 C47 1.382(11) . ?
C46 C58 1.502(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.400(11) . ?
C48 C49A 1.484(13) . ?
C48 C49B 1.485(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.507(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
F1A B1A 1.35(2) . ?
F2A B1A 1.34(2) . ?
F3A B1A 1.64(2) . ?
F4A B1A 1.37(3) . ?
O4A C61A 1.067(18) . ?
O5A C61A 1.34(3) . ?
O5A C62A 1.70(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.38(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.41(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.43(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.40(2) . ?
C27A H27A 0.9500 . ?
C34A C35A 1.43(3) . ?
C34A C39A 1.38(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.32(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.39(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.38(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.39(4) . ?
C39A H39A 0.9500 . ?
C49A C50A 1.427(15) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.355(17) . ?
C51A C52A 1.404(18) . ?
C51A C61A 1.546(17) . ?
C52A C53A 1.394(15) . ?
C52A C57A 1.418(15) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.340(19) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.414(17) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.352(13) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.398(18) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.59(3) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
F1B B1B 1.34(5) . ?
F3B B1B 1.07(5) . ?
F4B B1B 1.55(5) . ?
O4B C61B 1.09(2) . ?
O5B C61B 1.67(3) . ?
O5B C62B 1.75(2) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.38(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.43(4) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.28(4) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.42(4) . ?
C27B H27B 0.9500 . ?
C34B C35B 1.415(13) . ?
C34B C39B 1.390(15) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.396(19) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.39(2) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.394(18) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.372(16) . ?
C39B H39B 0.9500 . ?
C49B C50B 1.417(14) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.384(18) . ?
C51B C52B 1.406(19) . ?
C51B C61B 1.529(19) . ?
C52B C53B 1.405(17) . ?
C52B C57B 1.427(16) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.35(2) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.415(19) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.361(15) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.398(19) . ?
C62B H62A 0.9900 . ?
C62B H62B 0.9900 . ?
C62B C63B 1.63(3) . ?
C63B H63C 0.9800 . ?
C63B H63A 0.9800 . ?
C63B H63B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 116.74(8) . . ?
N1 Cu1 P1 114.45(14) . . ?
N1 Cu1 P2 111.68(14) . . ?
N1 Cu1 N2 79.7(2) . . ?
N2 Cu1 P1 119.52(15) . . ?
N2 Cu1 P2 109.20(15) . . ?
C2 P1 Cu1 114.4(2) . . ?
C16 P1 Cu1 113.6(3) . . ?
C16 P1 C2 102.3(3) . . ?
C22 P1 Cu1 116.2(3) . . ?
C22 P1 C2 102.0(4) . . ?
C22 P1 C16 106.7(4) . . ?
C12 P2 Cu1 111.7(2) . . ?
C12 P2 C34A 106.3(7) . . ?
C28 P2 Cu1 116.6(3) . . ?
C28 P2 C12 105.0(3) . . ?
C28 P2 C34A 114.2(7) . . ?
C34A P2 Cu1 102.8(7) . . ?
C34B P2 Cu1 121.2(5) . . ?
C34B P2 C12 102.6(4) . . ?
C34B P2 C28 97.6(5) . . ?
C13 O1 C1 114.7(4) . . ?
C58 O3 C59 115.5(6) . . ?
C40 N1 Cu1 128.8(4) . . ?
C48 N1 Cu1 112.4(4) . . ?
C48 N1 C40 118.7(6) . . ?
C49A N2 Cu1 109.8(6) . . ?
C49A N2 C57A 112.5(9) . . ?
C57A N2 Cu1 130.6(10) . . ?
C49B N2 Cu1 114.4(6) . . ?
C49B N2 C57B 123.4(11) . . ?
C57B N2 Cu1 122.2(10) . . ?
C2 C1 O1 115.9(5) . . ?
C6 C1 O1 119.4(6) . . ?
C6 C1 C2 124.6(6) . . ?
C1 C2 P1 118.8(5) . . ?
C1 C2 C3 117.1(6) . . ?
C3 C2 P1 124.0(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(7) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.5(6) . . ?
C1 C6 C7 118.4(6) . . ?
C5 C6 C7 125.1(5) . . ?
C8 C7 C6 107.0(5) . . ?
C8 C7 C14 109.4(6) . . ?
C8 C7 C15 111.8(7) . . ?
C14 C7 C6 108.9(7) . . ?
C15 C7 C6 111.2(5) . . ?
C15 C7 C14 108.4(6) . . ?
C9 C8 C7 125.7(6) . . ?
C9 C8 C13 116.6(7) . . ?
C13 C8 C7 117.6(7) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.3(6) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 P2 124.0(5) . . ?
C13 C12 P2 117.7(5) . . ?
C13 C12 C11 118.1(5) . . ?
O1 C13 C8 120.4(6) . . ?
O1 C13 C12 116.0(5) . . ?
C12 C13 C8 123.7(7) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 126.2(8) . . ?
C21 C16 P1 117.8(5) . . ?
C21 C16 C17 115.9(8) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(11) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(10) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(10) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(11) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 C20 122.2(8) . . ?
C16 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23A C22 P1 113.2(9) . . ?
C27A C22 P1 127.3(8) . . ?
C27A C22 C23A 118.8(11) . . ?
C23B C22 P1 121.1(9) . . ?
C23B C22 C27B 110.8(16) . . ?
C27B C22 P1 119.4(11) . . ?
C29 C28 P2 119.7(5) . . ?
C29 C28 C33 115.9(8) . . ?
C33 C28 P2 124.2(8) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(9) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(12) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(10) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(10) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 120.8(11) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
N1 C40 C41 117.4(5) . . ?
N1 C40 C45 122.7(5) . . ?
C45 C40 C41 119.8(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(6) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 118.7(5) . . ?
C40 C45 C46 117.3(6) . . ?
C44 C45 C46 123.8(6) . . ?
C45 C46 C58 121.9(7) . . ?
C47 C46 C45 117.8(7) . . ?
C47 C46 C58 120.3(6) . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.8(7) . . ?
C48 C47 H47 119.1 . . ?
N1 C48 C47 121.5(6) . . ?
N1 C48 C49A 114.8(8) . . ?
N1 C48 C49B 117.8(8) . . ?
C47 C48 C49A 123.1(7) . . ?
C47 C48 C49B 119.9(8) . . ?
O2 C58 O3 125.4(7) . . ?
O2 C58 C46 124.6(7) . . ?
O3 C58 C46 110.0(6) . . ?
O3 C59 H59A 110.5 . . ?
O3 C59 H59B 110.5 . . ?
O3 C59 C60 106.1(6) . . ?
H59A C59 H59B 108.7 . . ?
C60 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61A O5A C62A 118.7(17) . . ?
C22 C23A H23A 121.0 . . ?
C24A C23A C22 118.1(15) . . ?
C24A C23A H23A 121.0 . . ?
C23A C24A H24A 120.5 . . ?
C23A C24A C25A 119.1(15) . . ?
C25A C24A H24A 120.5 . . ?
C24A C25A H25A 120.1 . . ?
C24A C25A C26A 119.7(16) . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A H26A 121.0 . . ?
C27A C26A C25A 118(2) . . ?
C27A C26A H26A 121.0 . . ?
C22 C27A C26A 124.9(15) . . ?
C22 C27A H27A 117.6 . . ?
C26A C27A H27A 117.6 . . ?
C35A C34A P2 120.4(19) . . ?
C39A C34A P2 128(2) . . ?
C39A C34A C35A 112(3) . . ?
C34A C35A H35A 117.9 . . ?
C36A C35A C34A 124(3) . . ?
C36A C35A H35A 117.9 . . ?
C35A C36A H36A 119.1 . . ?
C35A C36A C37A 122(3) . . ?
C37A C36A H36A 119.1 . . ?
C36A C37A H37A 120.9 . . ?
C38A C37A C36A 118(3) . . ?
C38A C37A H37A 120.9 . . ?
C37A C38A H38A 121.0 . . ?
C37A C38A C39A 118(3) . . ?
C39A C38A H38A 121.0 . . ?
C34A C39A C38A 126(3) . . ?
C34A C39A H39A 117.0 . . ?
C38A C39A H39A 117.0 . . ?
N2 C49A C48 113.4(9) . . ?
N2 C49A C50A 127.8(11) . . ?
C50A C49A C48 118.6(11) . . ?
C49A C50A H50A 121.7 . . ?
C51A C50A C49A 116.5(13) . . ?
C51A C50A H50A 121.7 . . ?
C50A C51A C52A 120.0(11) . . ?
C50A C51A C61A 115.9(14) . . ?
C52A C51A C61A 124.0(12) . . ?
C51A C52A C57A 117.8(11) . . ?
C53A C52A C51A 124.1(12) . . ?
C53A C52A C57A 118.1(13) . . ?
C52A C53A H53A 120.2 . . ?
C54A C53A C52A 119.6(13) . . ?
C54A C53A H53A 120.2 . . ?
C53A C54A H54A 119.2 . . ?
C53A C54A C55A 121.6(13) . . ?
C55A C54A H54A 119.2 . . ?
C54A C55A H55A 119.4 . . ?
C56A C55A C54A 121.1(14) . . ?
C56A C55A H55A 119.4 . . ?
C55A C56A H56A 121.3 . . ?
C55A C56A C57A 117.3(12) . . ?
C57A C56A H56A 121.3 . . ?
N2 C57A C52A 124.9(12) . . ?
N2 C57A C56A 112.9(11) . . ?
C56A C57A C52A 122.0(10) . . ?
O4A C61A O5A 114(2) . . ?
O4A C61A C51A 124.9(17) . . ?
O5A C61A C51A 106.6(17) . . ?
O5A C62A H62C 107.4 . . ?
O5A C62A H62D 107.4 . . ?
H62C C62A H62D 107.0 . . ?
C63A C62A O5A 119.6(19) . . ?
C63A C62A H62C 107.4 . . ?
C63A C62A H62D 107.4 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
F1A B1A F3A 100.9(13) . . ?
F1A B1A F4A 118.1(16) . . ?
F2A B1A F1A 112.8(14) . . ?
F2A B1A F3A 102.3(14) . . ?
F2A B1A F4A 119.3(15) . . ?
F4A B1A F3A 98.4(15) . . ?
C61B O5B C62B 134.1(16) . . ?
C22 C23B H23B 117.4 . . ?
C24B C23B C22 125.2(19) . . ?
C24B C23B H23B 117.4 . . ?
C23B C24B H24B 123.3 . . ?
C23B C24B C25B 113(3) . . ?
C25B C24B H24B 123.3 . . ?
C24B C25B H25B 116.5 . . ?
C26B C25B C24B 127(3) . . ?
C26B C25B H25B 116.5 . . ?
C25B C26B H26B 121.4 . . ?
C25B C26B C27B 117(3) . . ?
C27B C26B H26B 121.4 . . ?
C22 C27B H27B 118.9 . . ?
C26B C27B C22 122(2) . . ?
C26B C27B H27B 118.9 . . ?
C35B C34B P2 116.4(9) . . ?
C39B C34B P2 124.2(7) . . ?
C39B C34B C35B 118.9(10) . . ?
C34B C35B H35B 120.6 . . ?
C36B C35B C34B 118.8(13) . . ?
C36B C35B H35B 120.6 . . ?
C35B C36B H36B 119.9 . . ?
C37B C36B C35B 120.1(12) . . ?
C37B C36B H36B 119.9 . . ?
C36B C37B H37B 119.3 . . ?
C36B C37B C38B 121.4(13) . . ?
C38B C37B H37B 119.3 . . ?
C37B C38B H38B 121.1 . . ?
C39B C38B C37B 117.8(13) . . ?
C39B C38B H38B 121.1 . . ?
C34B C39B H39B 118.5 . . ?
C38B C39B C34B 122.9(10) . . ?
C38B C39B H39B 118.5 . . ?
N2 C49B C48 115.6(10) . . ?
N2 C49B C50B 117.3(11) . . ?
C50B C49B C48 124.7(12) . . ?
C49B C50B H50B 119.4 . . ?
C51B C50B C49B 121.1(14) . . ?
C51B C50B H50B 119.4 . . ?
C50B C51B C52B 121.8(12) . . ?
C50B C51B C61B 120.0(17) . . ?
C52B C51B C61B 117.8(16) . . ?
C51B C52B C57B 115.1(12) . . ?
C53B C52B C51B 123.4(13) . . ?
C53B C52B C57B 121.4(15) . . ?
C52B C53B H53B 120.9 . . ?
C54B C53B C52B 118.1(15) . . ?
C54B C53B H53B 120.9 . . ?
C53B C54B H54B 119.2 . . ?
C53B C54B C55B 121.5(15) . . ?
C55B C54B H54B 119.2 . . ?
C54B C55B H55B 119.9 . . ?
C56B C55B C54B 120.2(17) . . ?
C56B C55B H55B 119.9 . . ?
C55B C56B H56B 119.7 . . ?
C55B C56B C57B 120.7(15) . . ?
C57B C56B H56B 119.7 . . ?
N2 C57B C52B 120.4(14) . . ?
C56B C57B N2 122.0(14) . . ?
C56B C57B C52B 117.4(12) . . ?
O4B C61B O5B 127(2) . . ?
O4B C61B C51B 132(2) . . ?
C51B C61B O5B 101.5(16) . . ?
O5B C62B H62A 114.5 . . ?
O5B C62B H62B 114.5 . . ?
H62A C62B H62B 111.6 . . ?
C63B C62B O5B 84.8(18) . . ?
C63B C62B H62A 114.5 . . ?
C63B C62B H62B 114.5 . . ?
C62B C63B H63C 109.5 . . ?
C62B C63B H63A 109.5 . . ?
C62B C63B H63B 109.5 . . ?
H63C C63B H63A 109.5 . . ?
H63C C63B H63B 109.5 . . ?
H63A C63B H63B 109.5 . . ?
F1B B1B F4B 111(4) . . ?
F3B B1B F1B 139(5) . . ?
F3B B1B F4B 110(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C2 C1 -44.4(6) . . . . ?
Cu1 P1 C2 C3 132.3(6) . . . . ?
Cu1 P1 C16 C17 148.7(6) . . . . ?
Cu1 P1 C16 C21 -27.2(6) . . . . ?
Cu1 P1 C22 C23A -82.0(8) . . . . ?
Cu1 P1 C22 C27A 87.9(13) . . . . ?
Cu1 P1 C22 C23B 13.3(13) . . . . ?
Cu1 P1 C22 C27B 158.0(14) . . . . ?
Cu1 P2 C12 C11 -125.2(6) . . . . ?
Cu1 P2 C12 C13 49.8(6) . . . . ?
Cu1 P2 C28 C29 15.4(7) . . . . ?
Cu1 P2 C28 C33 -160.3(7) . . . . ?
Cu1 P2 C34B C35B 66.2(12) . . . . ?
Cu1 P2 C34B C39B -105.7(11) . . . . ?
Cu1 N1 C40 C41 9.1(8) . . . . ?
Cu1 N1 C40 C45 -174.1(4) . . . . ?
Cu1 N1 C48 C47 173.4(7) . . . . ?
Cu1 N1 C48 C49A -15.1(11) . . . . ?
Cu1 N1 C48 C49B 3.7(11) . . . . ?
Cu1 N2 C49A C48 -33.5(15) . . . . ?
Cu1 N2 C49A C50A 150.7(17) . . . . ?
Cu1 N2 C57A C52A -145.4(19) . . . . ?
Cu1 N2 C57A C56A 40(4) . . . . ?
Cu1 N2 C49B C48 2.0(17) . . . . ?
Cu1 N2 C49B C50B 165.3(12) . . . . ?
Cu1 N2 C57B C52B -165.7(19) . . . . ?
Cu1 N2 C57B C56B 9(4) . . . . ?
P1 C2 C3 C4 -176.9(7) . . . . ?
P1 C16 C17 C18 180.0(7) . . . . ?
P1 C16 C21 C20 -179.1(6) . . . . ?
P1 C22 C23A C24A 174.2(11) . . . . ?
P1 C22 C27A C26A -166.4(17) . . . . ?
P1 C22 C23B C24B 172(2) . . . . ?
P1 C22 C27B C26B -169(2) . . . . ?
P2 C12 C13 O1 2.2(8) . . . . ?
P2 C12 C13 C8 -177.2(5) . . . . ?
P2 C28 C29 C30 -173.9(7) . . . . ?
P2 C28 C33 C32 174.2(8) . . . . ?
P2 C34A C35A C36A 177(2) . . . . ?
P2 C34A C39A C38A -174(2) . . . . ?
P2 C34B C35B C36B -170.8(16) . . . . ?
P2 C34B C39B C38B 172.8(11) . . . . ?
O1 C1 C2 P1 -3.4(8) . . . . ?
O1 C1 C2 C3 179.6(6) . . . . ?
O1 C1 C6 C5 -178.9(6) . . . . ?
O1 C1 C6 C7 -0.5(9) . . . . ?
N1 C40 C41 C42 176.3(5) . . . . ?
N1 C40 C45 C44 -177.4(6) . . . . ?
N1 C40 C45 C46 -1.0(9) . . . . ?
N1 C48 C49A N2 33.7(17) . . . . ?
N1 C48 C49A C50A -150.1(14) . . . . ?
N1 C48 C49B N2 -4.0(18) . . . . ?
N1 C48 C49B C50B -165.8(14) . . . . ?
N2 C49A C50A C51A -1(3) . . . . ?
N2 C49B C50B C51B 7(3) . . . . ?
C1 O1 C13 C8 35.1(8) . . . . ?
C1 O1 C13 C12 -144.2(6) . . . . ?
C1 C2 C3 C4 -0.1(12) . . . . ?
C1 C6 C7 C8 36.0(8) . . . . ?
C1 C6 C7 C14 -82.1(7) . . . . ?
C1 C6 C7 C15 158.4(6) . . . . ?
C2 P1 C16 C17 -87.5(7) . . . . ?
C2 P1 C16 C21 96.7(6) . . . . ?
C2 P1 C22 C23A 152.8(7) . . . . ?
C2 P1 C22 C27A -37.2(13) . . . . ?
C2 P1 C22 C23B -111.9(12) . . . . ?
C2 P1 C22 C27B 32.8(15) . . . . ?
C2 C1 C6 C5 2.6(10) . . . . ?
C2 C1 C6 C7 -178.9(7) . . . . ?
C2 C3 C4 C5 1.2(14) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C4 C5 C6 C1 -1.4(11) . . . . ?
C4 C5 C6 C7 -179.7(7) . . . . ?
C5 C6 C7 C8 -145.7(7) . . . . ?
C5 C6 C7 C14 96.2(8) . . . . ?
C5 C6 C7 C15 -23.3(10) . . . . ?
C6 C1 C2 P1 175.1(5) . . . . ?
C6 C1 C2 C3 -1.9(11) . . . . ?
C6 C7 C8 C9 144.3(8) . . . . ?
C6 C7 C8 C13 -37.9(8) . . . . ?
C7 C8 C9 C10 178.5(8) . . . . ?
C7 C8 C13 O1 4.3(9) . . . . ?
C7 C8 C13 C12 -176.3(6) . . . . ?
C8 C9 C10 C11 -2.6(14) . . . . ?
C9 C8 C13 O1 -177.7(7) . . . . ?
C9 C8 C13 C12 1.7(11) . . . . ?
C9 C10 C11 C12 2.3(14) . . . . ?
C10 C11 C12 P2 174.8(7) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C11 C12 C13 O1 177.4(6) . . . . ?
C11 C12 C13 C8 -2.0(10) . . . . ?
C12 P2 C28 C29 -108.8(6) . . . . ?
C12 P2 C28 C33 75.5(8) . . . . ?
C12 P2 C34B C35B -168.6(11) . . . . ?
C12 P2 C34B C39B 19.5(12) . . . . ?
C13 O1 C1 C2 141.5(6) . . . . ?
C13 O1 C1 C6 -37.1(8) . . . . ?
C13 C8 C9 C10 0.6(12) . . . . ?
C14 C7 C8 C9 -97.9(9) . . . . ?
C14 C7 C8 C13 79.9(8) . . . . ?
C15 C7 C8 C9 22.3(10) . . . . ?
C15 C7 C8 C13 -159.9(6) . . . . ?
C16 P1 C2 C1 -167.7(6) . . . . ?
C16 P1 C2 C3 9.0(8) . . . . ?
C16 P1 C22 C23A 45.9(8) . . . . ?
C16 P1 C22 C27A -144.1(13) . . . . ?
C16 P1 C22 C23B 141.2(12) . . . . ?
C16 P1 C22 C27B -74.1(15) . . . . ?
C16 C17 C18 C19 1.1(16) . . . . ?
C17 C16 C21 C20 4.6(11) . . . . ?
C17 C18 C19 C20 1.5(16) . . . . ?
C18 C19 C20 C21 -1.0(14) . . . . ?
C19 C20 C21 C16 -2.3(12) . . . . ?
C21 C16 C17 C18 -4.1(12) . . . . ?
C22 P1 C2 C1 81.9(6) . . . . ?
C22 P1 C2 C3 -101.3(7) . . . . ?
C22 P1 C16 C17 19.2(7) . . . . ?
C22 P1 C16 C21 -156.6(6) . . . . ?
C22 C23A C24A C25A 0(2) . . . . ?
C22 C23B C24B C25B -15(5) . . . . ?
C28 P2 C12 C11 2.0(7) . . . . ?
C28 P2 C12 C13 177.0(5) . . . . ?
C28 P2 C34B C35B -61.3(11) . . . . ?
C28 P2 C34B C39B 126.8(11) . . . . ?
C28 C29 C30 C31 -0.6(14) . . . . ?
C29 C28 C33 C32 -1.6(15) . . . . ?
C29 C30 C31 C32 -1.5(15) . . . . ?
C30 C31 C32 C33 2.1(18) . . . . ?
C31 C32 C33 C28 -0.5(18) . . . . ?
C33 C28 C29 C30 2.1(13) . . . . ?
C40 N1 C48 C47 -4.3(11) . . . . ?
C40 N1 C48 C49A 167.2(9) . . . . ?
C40 N1 C48 C49B -174.0(10) . . . . ?
C40 C41 C42 C43 2.2(9) . . . . ?
C40 C45 C46 C47 -0.1(11) . . . . ?
C40 C45 C46 C58 177.1(7) . . . . ?
C41 C40 C45 C44 -0.7(9) . . . . ?
C41 C40 C45 C46 175.7(6) . . . . ?
C41 C42 C43 C44 -2.5(10) . . . . ?
C42 C43 C44 C45 1.2(10) . . . . ?
C43 C44 C45 C40 0.4(9) . . . . ?
C43 C44 C45 C46 -175.8(7) . . . . ?
C44 C45 C46 C47 176.1(8) . . . . ?
C44 C45 C46 C58 -6.7(12) . . . . ?
C45 C40 C41 C42 -0.6(9) . . . . ?
C45 C46 C47 C48 -0.9(14) . . . . ?
C45 C46 C58 O2 -34.9(14) . . . . ?
C45 C46 C58 O3 145.5(8) . . . . ?
C46 C47 C48 N1 3.3(14) . . . . ?
C46 C47 C48 C49A -167.5(12) . . . . ?
C46 C47 C48 C49B 172.8(11) . . . . ?
C47 C46 C58 O2 142.3(10) . . . . ?
C47 C46 C58 O3 -37.4(12) . . . . ?
C47 C48 C49A N2 -155.0(11) . . . . ?
C47 C48 C49A C50A 21(2) . . . . ?
C47 C48 C49B N2 -173.9(11) . . . . ?
C47 C48 C49B C50B 24(2) . . . . ?
C48 N1 C40 C41 -173.6(6) . . . . ?
C48 N1 C40 C45 3.2(9) . . . . ?
C48 C49A C50A C51A -176.7(16) . . . . ?
C48 C49B C50B C51B 168.5(16) . . . . ?
C58 O3 C59 C60 179.0(8) . . . . ?
C58 C46 C47 C48 -178.2(9) . . . . ?
C59 O3 C58 O2 -9.5(13) . . . . ?
C59 O3 C58 C46 170.2(7) . . . . ?
C23A C22 C27A C26A 3(3) . . . . ?
C23A C24A C25A C26A -8(3) . . . . ?
C24A C25A C26A C27A 14(3) . . . . ?
C25A C26A C27A C22 -12(4) . . . . ?
C27A C22 C23A C24A 3.3(19) . . . . ?
C34A P2 C12 C11 123.5(10) . . . . ?
C34A P2 C12 C13 -61.6(9) . . . . ?
C34A P2 C28 C29 135.1(9) . . . . ?
C34A P2 C28 C33 -40.6(11) . . . . ?
C34A C35A C36A C37A -1(4) . . . . ?
C35A C34A C39A C38A 0(4) . . . . ?
C35A C36A C37A C38A -2(4) . . . . ?
C36A C37A C38A C39A 4(4) . . . . ?
C37A C38A C39A C34A -4(5) . . . . ?
C39A C34A C35A C36A 2(4) . . . . ?
C49A N2 C57A C52A 1(4) . . . . ?
C49A N2 C57A C56A -173(2) . . . . ?
C49A C50A C51A C52A 7(3) . . . . ?
C49A C50A C51A C61A -177(2) . . . . ?
C50A C51A C52A C53A 172.4(18) . . . . ?
C50A C51A C52A C57A -9(3) . . . . ?
C50A C51A C61A O4A -171(3) . . . . ?
C50A C51A C61A O5A 52(3) . . . . ?
C51A C52A C53A C54A -179.0(18) . . . . ?
C51A C52A C57A N2 4(4) . . . . ?
C51A C52A C57A C56A 178(2) . . . . ?
C52A C51A C61A O4A 5(4) . . . . ?
C52A C51A C61A O5A -132(2) . . . . ?
C52A C53A C54A C55A -3(3) . . . . ?
C53A C52A C57A N2 -177(3) . . . . ?
C53A C52A C57A C56A -3(4) . . . . ?
C53A C54A C55A C56A 5(3) . . . . ?
C54A C55A C56A C57A -5(3) . . . . ?
C55A C56A C57A N2 179(2) . . . . ?
C55A C56A C57A C52A 4(4) . . . . ?
C57A N2 C49A C48 173(2) . . . . ?
C57A N2 C49A C50A -3(3) . . . . ?
C57A C52A C53A C54A 2(3) . . . . ?
C61A O5A C62A C63A -43(4) . . . . ?
C61A C51A C52A C53A -3(3) . . . . ?
C61A C51A C52A C57A 176(3) . . . . ?
C62A O5A C61A O4A 23(4) . . . . ?
C62A O5A C61A C51A 165(2) . . . . ?
C23B C22 C27B C26B -21(3) . . . . ?
C23B C24B C25B C26B 2(6) . . . . ?
C24B C25B C26B C27B 0(6) . . . . ?
C25B C26B C27B C22 11(4) . . . . ?
C27B C22 C23B C24B 24(3) . . . . ?
C34B P2 C12 C11 103.6(8) . . . . ?
C34B P2 C12 C13 -81.4(7) . . . . ?
C34B P2 C28 C29 145.9(7) . . . . ?
C34B P2 C28 C33 -29.7(9) . . . . ?
C34B C35B C36B C37B -3(3) . . . . ?
C35B C34B C39B C38B 1(2) . . . . ?
C35B C36B C37B C38B 2(3) . . . . ?
C36B C37B C38B C39B 1(3) . . . . ?
C37B C38B C39B C34B -2(2) . . . . ?
C39B C34B C35B C36B 2(2) . . . . ?
C49B N2 C57B C52B 11(4) . . . . ?
C49B N2 C57B C56B -174(2) . . . . ?
C49B C50B C51B C52B -2(3) . . . . ?
C49B C50B C51B C61B 171(2) . . . . ?
C50B C51B C52B C53B -177.3(18) . . . . ?
C50B C51B C52B C57B 1(3) . . . . ?
C50B C51B C61B O4B -142(4) . . . . ?
C50B C51B C61B O5B 36(3) . . . . ?
C51B C52B C53B C54B -175(2) . . . . ?
C51B C52B C57B N2 -5(4) . . . . ?
C51B C52B C57B C56B -180(2) . . . . ?
C52B C51B C61B O4B 30(6) . . . . ?
C52B C51B C61B O5B -151(2) . . . . ?
C52B C53B C54B C55B -5(3) . . . . ?
C53B C52B C57B N2 173(2) . . . . ?
C53B C52B C57B C56B -2(4) . . . . ?
C53B C54B C55B C56B -2(4) . . . . ?
C54B C55B C56B C57B 7(4) . . . . ?
C55B C56B C57B N2 180(3) . . . . ?
C55B C56B C57B C52B -5(4) . . . . ?
C57B N2 C49B C48 -175(2) . . . . ?
C57B N2 C49B C50B -11(3) . . . . ?
C57B C52B C53B C54B 7(3) . . . . ?
C61B O5B C62B C63B -136(3) . . . . ?
C61B C51B C52B C53B 10(3) . . . . ?
C61B C51B C52B C57B -172(3) . . . . ?
C62B O5B C61B O4B 10(6) . . . . ?
C62B O5B C61B C51B -169(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
