# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
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# 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_220817_wqangz_138076_p4_0m
_database_code_depnum_ccdc_archive 'CCDC 2222884'
loop_
_audit_author_name
_audit_author_address
'Hai-feng He'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H46 Br Cu N3 O P2, F6 P'
_chemical_formula_sum            'C57 H46 Br Cu F6 N3 O P3'
_chemical_formula_weight         1139.33
_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'
Br Br -0.2901 2.4595 '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                   24.8759(12)
_cell_length_b                   16.1720(7)
_cell_length_c                   25.6799(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.460(2)
_cell_angle_gamma                90
_cell_volume                     10190.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9339.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                13932
_reflns_number_total             23296
_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, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         23296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+17.6620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1249
_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:
 C108(H10A,H10B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C71(H71), C2(H2), C59(H59), C49(H49), C44(H44), C69(H69),
 C94(H94), C87(H87), C102(H102), C37(H37), C74(H74), C63(H63), C17(H17),
 C12(H12), C72(H72), C11(H11), C3(H3), C73(H73), C15(H15), C14(H14), C80(H80),
 C30(H30), C83(H83), C6(H6), C20(H20), C9(H9), C40(H40), C107(H107), C68(H68),
 C89(H89), C62(H62), C60(H60), C93(H93), C4(H4), C10(H10), C23(H23), C26(H26),
 C85(H85), C86(H86), C36(H36), C97(H97), C65(H65), C39(H39), C27(H27), C77(H77),
  C32(H32), C57(H57), C110(H110), C5(H5), C84(H84), C28(H28), C22(H22),
 C96(H96), C61(H61), C79(H79), C67(H67), C53(H53), C78(H78), C92(H92), C90(H90),
  C21(H21), C29(H29), C91(H91), C114(H114), C66(H66), C113(H113), C54(H54),
 C112(H112), C35(H35), C56(H56), C111(H111), C34(H34), C55(H55), C33(H33)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C106(H10C,H10D,H10E), C104(H10F,
 H10G,H10H)
;
_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 0.13581(2) 0.25107(3) 0.58992(2) 0.02422(12) Uani 1 1 d . . . . .
Cu2 Cu 0.40929(2) 0.27147(3) 0.37016(2) 0.02407(12) Uani 1 1 d . . . . .
Br1 Br -0.04643(2) 0.49871(3) 0.55586(2) 0.04844(15) Uani 1 1 d . . . . .
Br2 Br 0.44330(2) 0.50535(3) 0.55136(2) 0.04997(15) Uani 1 1 d . . . . .
P1 P 0.08319(4) 0.14940(6) 0.55076(5) 0.0226(2) Uani 1 1 d . . . . .
P4 P 0.44499(4) 0.16414(6) 0.41929(5) 0.0227(2) Uani 1 1 d . . . . .
P5 P 0.47443(5) 0.32869(6) 0.32810(5) 0.0249(3) Uani 1 1 d . . . . .
P2 P 0.18426(5) 0.30715(6) 0.53097(5) 0.0264(3) Uani 1 1 d . . . . .
P3 P 0.42867(6) 0.20586(8) 0.76550(6) 0.0405(3) Uani 1 1 d . . . . .
P6 P 0.26483(6) 0.73141(8) 0.41351(6) 0.0474(4) Uani 1 1 d . . . . .
O2 O 0.52364(11) 0.29722(16) 0.43481(12) 0.0273(7) Uani 1 1 d . . . . .
O1 O 0.07776(11) 0.29049(16) 0.47212(12) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.14744(13) 0.33826(19) 0.68675(14) 0.0227(8) Uani 1 1 d . . . . .
N6 N 0.29815(14) 0.26910(19) 0.29400(14) 0.0258(8) Uani 1 1 d . . . . .
N1 N 0.21277(13) 0.24828(19) 0.69755(14) 0.0243(8) Uani 1 1 d . . . . .
N5 N 0.30812(13) 0.35634(19) 0.35908(14) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.08190(14) 0.34740(19) 0.61192(14) 0.0269(8) Uani 1 1 d . . . . .
F4 F 0.45356(13) 0.2200(2) 0.71332(14) 0.0709(10) Uani 1 1 d . . . . .
N4 N 0.38453(14) 0.36222(19) 0.42368(14) 0.0274(8) Uani 1 1 d . . . . .
F11 F 0.28071(14) 0.6602(2) 0.45479(15) 0.0826(12) Uani 1 1 d . . . . .
C50 C 0.22067(16) 0.2974(2) 0.74294(17) 0.0242(9) Uani 1 1 d . . . . .
C99 C 0.33406(17) 0.2932(2) 0.33613(17) 0.0251(10) Uani 1 1 d . . . . .
C7 C 0.11439(16) 0.0789(2) 0.50909(17) 0.0224(9) Uani 1 1 d . . . . .
C82 C 0.47713(17) 0.4422(2) 0.32368(17) 0.0270(10) Uani 1 1 d . . . . .
C41 C 0.10223(16) 0.3813(2) 0.65872(18) 0.0252(10) Uani 1 1 d . . . . .
C8 C 0.09009(18) 0.0548(2) 0.45865(18) 0.0297(10) Uani 1 1 d . . . . .
H8 H 0.056073 0.077813 0.443157 0.036 Uiso 1 1 calc R U . . .
C81 C 0.54612(17) 0.3022(2) 0.34985(19) 0.0278(10) Uani 1 1 d . . . . .
C42 C 0.16918(16) 0.2715(2) 0.66286(17) 0.0248(9) Uani 1 1 d . . . . .
C1 C 0.05591(16) 0.0779(2) 0.59478(17) 0.0230(9) Uani 1 1 d . . . . .
C43 C 0.17874(16) 0.3548(2) 0.73712(17) 0.0246(9) Uani 1 1 d . . . . .
C76 C 0.56352(17) 0.2863(2) 0.40327(19) 0.0278(10) Uani 1 1 d . . . . .
C75 C 0.52454(17) 0.2565(2) 0.48241(17) 0.0257(9) Uani 1 1 d . . . . .
C25 C 0.17906(16) 0.4188(2) 0.52161(18) 0.0264(10) Uani 1 1 d . . . . .
C101 C 0.24921(17) 0.3147(2) 0.28911(19) 0.0294(10) Uani 1 1 d . . . . .
C98 C 0.33600(17) 0.3962(2) 0.40443(17) 0.0250(10) Uani 1 1 d . . . . .
C16 C -0.06897(18) 0.2583(3) 0.4451(2) 0.0386(12) Uani 1 1 d . . . . .
H16 H -0.099986 0.281269 0.423453 0.046 Uiso 1 1 calc R U . . .
F8 F 0.21359(16) 0.7489(2) 0.43939(18) 0.1062(15) Uani 1 1 d . . . . .
C71 C 0.48085(17) 0.1582(2) 0.53107(18) 0.0294(10) Uani 1 1 d . . . . .
H71 H 0.455023 0.115363 0.532541 0.035 Uiso 1 1 calc R U . . .
C58 C 0.49184(16) 0.0993(2) 0.38962(17) 0.0226(9) Uani 1 1 d . . . . .
C38 C 0.01611(17) 0.4546(2) 0.59825(18) 0.0290(10) Uani 1 1 d . . . . .
C45 C 0.21553(18) 0.4100(3) 0.82157(18) 0.0299(10) Uani 1 1 d . . . . .
C100 C 0.25557(17) 0.3707(2) 0.33026(18) 0.0275(10) Uani 1 1 d . . . . .
C2 C 0.05755(17) -0.0074(2) 0.58968(17) 0.0267(10) Uani 1 1 d . . . . .
H2 H 0.071734 -0.030551 0.560759 0.032 Uiso 1 1 calc R U . . .
C59 C 0.53995(17) 0.0685(2) 0.41810(19) 0.0307(11) Uani 1 1 d . . . . .
H59 H 0.550845 0.084507 0.453886 0.037 Uiso 1 1 calc R U . . .
C49 C 0.26105(17) 0.2960(3) 0.78641(18) 0.0301(10) Uani 1 1 d . . . . .
H49 H 0.289885 0.256974 0.788933 0.036 Uiso 1 1 calc R U . . .
C44 C 0.17550(17) 0.4110(2) 0.77748(18) 0.0294(10) Uani 1 1 d . . . . .
H44 H 0.146256 0.449366 0.774743 0.035 Uiso 1 1 calc R U . . .
F2 F 0.40289(17) 0.1889(2) 0.81676(15) 0.0971(13) Uani 1 1 d . . . . .
C18 C 0.02719(17) 0.2524(2) 0.47171(17) 0.0260(9) Uani 1 1 d . . . . .
F9 F 0.22949(18) 0.6670(3) 0.37623(17) 0.1134(16) Uani 1 1 d . . . . .
C47 C 0.25896(18) 0.3525(3) 0.82637(18) 0.0321(11) Uani 1 1 d . . . . .
C69 C 0.40871(17) 0.0036(2) 0.44126(19) 0.0315(11) Uani 1 1 d . . . . .
H69 H 0.441905 -0.016646 0.432406 0.038 Uiso 1 1 calc R U . . .
C94 C 0.41457(18) 0.3959(2) 0.46605(18) 0.0329(11) Uani 1 1 d . . . . .
H94 H 0.448968 0.372048 0.479397 0.040 Uiso 1 1 calc R U . . .
C64 C 0.39833(17) 0.0880(2) 0.43946(17) 0.0265(10) Uani 1 1 d . . . . .
C19 C 0.11468(18) 0.2596(2) 0.44142(18) 0.0290(10) Uani 1 1 d . . . . .
C87 C 0.52222(19) 0.4852(3) 0.31197(18) 0.0354(11) Uani 1 1 d . . . . .
H87 H 0.554026 0.455782 0.306961 0.042 Uiso 1 1 calc R U . . .
C88 C 0.45716(17) 0.2955(2) 0.25902(18) 0.0277(10) Uani 1 1 d . . . . .
C70 C 0.48560(17) 0.1933(2) 0.48258(17) 0.0247(10) Uani 1 1 d . . . . .
C102 C 0.20265(18) 0.3106(3) 0.25173(19) 0.0357(11) Uani 1 1 d . . . . .
H102 H 0.199705 0.271810 0.223627 0.043 Uiso 1 1 calc R U . . .
C13 C 0.02272(16) 0.1891(2) 0.50813(17) 0.0239(9) Uani 1 1 d . . . . .
C37 C 0.03928(17) 0.3841(3) 0.58200(18) 0.0308(11) Uani 1 1 d . . . . .
H37 H 0.024740 0.360657 0.548731 0.037 Uiso 1 1 calc R U . . .
C74 C 0.55700(19) 0.2827(3) 0.52858(19) 0.0348(11) Uani 1 1 d . . . . .
H74 H 0.582838 0.325792 0.527787 0.042 Uiso 1 1 calc R U . . .
C63 C 0.47655(18) 0.0746(3) 0.33728(19) 0.0350(11) Uani 1 1 d . . . . .
H63 H 0.443921 0.095607 0.317212 0.042 Uiso 1 1 calc R U . . .
C17 C -0.01756(18) 0.2862(3) 0.44057(19) 0.0344(11) Uani 1 1 d . . . . .
H17 H -0.013134 0.328636 0.416023 0.041 Uiso 1 1 calc R U . . .
C12 C 0.16426(17) 0.0445(2) 0.53071(18) 0.0279(10) Uani 1 1 d . . . . .
H12 H 0.181759 0.061366 0.564732 0.034 Uiso 1 1 calc R U . . .
C95 C 0.39785(19) 0.4638(3) 0.49127(19) 0.0335(11) Uani 1 1 d . . . . .
C31 C 0.25725(18) 0.2911(3) 0.55170(18) 0.0303(10) Uani 1 1 d . . . . .
C72 C 0.51301(19) 0.1846(3) 0.57716(19) 0.0367(12) Uani 1 1 d . . . . .
H72 H 0.508665 0.160453 0.609945 0.044 Uiso 1 1 calc R U . . .
C11 C 0.18879(18) -0.0146(3) 0.50289(19) 0.0337(11) Uani 1 1 d . . . . .
H11 H 0.222278 -0.039191 0.518477 0.040 Uiso 1 1 calc R U . . .
C3 C 0.03907(18) -0.0596(3) 0.62560(18) 0.0340(11) Uani 1 1 d . . . . .
H3 H 0.040607 -0.117862 0.621317 0.041 Uiso 1 1 calc R U . . .
C73 C 0.55126(19) 0.2455(3) 0.57570(19) 0.0370(11) Uani 1 1 d . . . . .
H73 H 0.573933 0.262110 0.607412 0.044 Uiso 1 1 calc R U . . .
C15 C -0.07566(18) 0.1971(3) 0.48109(19) 0.0348(11) Uani 1 1 d . . . . .
H15 H -0.111144 0.179009 0.484895 0.042 Uiso 1 1 calc R U . . .
C14 C -0.03011(17) 0.1623(2) 0.51154(18) 0.0301(10) Uani 1 1 d . . . . .
H14 H -0.034851 0.119015 0.535391 0.036 Uiso 1 1 calc R U . . .
F6 F 0.38905(18) 0.1388(3) 0.73730(18) 0.130(2) Uani 1 1 d . . . . .
C24 C 0.16963(18) 0.2667(2) 0.46399(18) 0.0282(10) Uani 1 1 d . . . . .
C80 C 0.58575(18) 0.3002(3) 0.3164(2) 0.0370(12) Uani 1 1 d . . . . .
H80 H 0.575284 0.310815 0.279707 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2120(2) 0.4715(3) 0.86533(19) 0.0423(13) Uani 1 1 d . . . . .
H46A H 0.182786 0.511290 0.853585 0.064 Uiso 1 1 calc R U . . .
H46B H 0.246742 0.500967 0.874102 0.064 Uiso 1 1 calc R U . . .
H46C H 0.204180 0.442160 0.896620 0.064 Uiso 1 1 calc R U . . .
C108 C 0.30760(18) 0.2004(2) 0.25904(18) 0.0310(11) Uani 1 1 d . . . . .
H10A H 0.347274 0.190164 0.262531 0.037 Uiso 1 1 calc R U . . .
H10B H 0.294072 0.216252 0.221973 0.037 Uiso 1 1 calc R U . . .
C30 C 0.18310(17) 0.4567(3) 0.47407(19) 0.0327(11) Uani 1 1 d . . . . .
H30 H 0.186108 0.423982 0.443974 0.039 Uiso 1 1 calc R U . . .
C109 C 0.27965(18) 0.1217(3) 0.27156(19) 0.0310(11) Uani 1 1 d . . . . .
C83 C 0.43173(19) 0.4875(2) 0.3319(2) 0.0373(12) Uani 1 1 d . . . . .
H83 H 0.400731 0.459340 0.340232 0.045 Uiso 1 1 calc R U . . .
C6 C 0.03535(18) 0.1100(3) 0.63792(19) 0.0343(11) Uani 1 1 d . . . . .
H6 H 0.034390 0.168139 0.642790 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0983(2) 0.2291(3) 0.39084(19) 0.0403(12) Uani 1 1 d . . . . .
H20 H 0.060895 0.227247 0.375576 0.048 Uiso 1 1 calc R U . . .
C52 C 0.22669(18) 0.1028(2) 0.72444(18) 0.0296(10) Uani 1 1 d . . . . .
C9 C 0.11561(19) -0.0029(3) 0.4310(2) 0.0386(12) Uani 1 1 d . . . . .
H9 H 0.098985 -0.018831 0.396486 0.046 Uiso 1 1 calc R U . . .
C40 C 0.08146(19) 0.4541(3) 0.67589(19) 0.0353(11) Uani 1 1 d . . . . .
H40 H 0.097246 0.478072 0.708625 0.042 Uiso 1 1 calc R U . . .
C107 C 0.21354(18) 0.4253(3) 0.33471(19) 0.0329(11) Uani 1 1 d . . . . .
H107 H 0.217194 0.464405 0.362677 0.039 Uiso 1 1 calc R U . . .
C68 C 0.37147(18) -0.0510(3) 0.45571(19) 0.0350(12) Uani 1 1 d . . . . .
H68 H 0.379003 -0.108586 0.456490 0.042 Uiso 1 1 calc R U . . .
C89 C 0.4795(2) 0.2244(3) 0.2403(2) 0.0381(12) Uani 1 1 d . . . . .
H89 H 0.508705 0.196456 0.261658 0.046 Uiso 1 1 calc R U . . .
C62 C 0.50834(19) 0.0197(3) 0.3142(2) 0.0401(12) Uani 1 1 d . . . . .
H62 H 0.497488 0.003028 0.278514 0.048 Uiso 1 1 calc R U . . .
C51 C 0.24426(18) 0.1722(2) 0.69177(19) 0.0325(11) Uani 1 1 d . . . . .
H51A H 0.283575 0.183280 0.703155 0.039 Uiso 1 1 calc R U . . .
H51B H 0.238715 0.155500 0.654179 0.039 Uiso 1 1 calc R U . . .
C60 C 0.57231(19) 0.0145(3) 0.3946(2) 0.0385(12) Uani 1 1 d . . . . .
H60 H 0.605724 -0.004953 0.414064 0.046 Uiso 1 1 calc R U . . .
C93 C 0.41460(19) 0.3352(3) 0.2266(2) 0.0379(12) Uani 1 1 d . . . . .
H93 H 0.399062 0.383697 0.238765 0.045 Uiso 1 1 calc R U . . .
C4 C 0.01844(19) -0.0264(3) 0.66760(19) 0.0385(12) Uani 1 1 d . . . . .
H4 H 0.005628 -0.061811 0.692447 0.046 Uiso 1 1 calc R U . . .
C10 C 0.16469(19) -0.0375(3) 0.4530(2) 0.0372(12) Uani 1 1 d . . . . .
H10 H 0.181813 -0.076937 0.433736 0.045 Uiso 1 1 calc R U . . .
C23 C 0.20834(19) 0.2388(3) 0.43434(19) 0.0359(11) Uani 1 1 d . . . . .
H23 H 0.245993 0.243077 0.448538 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1735(2) 0.4674(3) 0.5649(2) 0.0377(12) Uani 1 1 d . . . . .
H26 H 0.169898 0.441797 0.597407 0.045 Uiso 1 1 calc R U . . .
C85 C 0.4756(2) 0.6139(3) 0.3155(2) 0.0468(14) Uani 1 1 d . . . . .
H85 H 0.475018 0.672446 0.312352 0.056 Uiso 1 1 calc R U . . .
C86 C 0.5209(2) 0.5706(3) 0.3076(2) 0.0400(12) Uani 1 1 d . . . . .
H86 H 0.551656 0.599307 0.299077 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2767(2) 0.2108(3) 0.5597(2) 0.0423(13) Uani 1 1 d . . . . .
H36 H 0.252718 0.165596 0.550141 0.051 Uiso 1 1 calc R U . . .
C97 C 0.31742(19) 0.4663(3) 0.4269(2) 0.0384(12) Uani 1 1 d . . . . .
H97 H 0.283518 0.490603 0.412380 0.046 Uiso 1 1 calc R U . . .
C65 C 0.34925(18) 0.1159(3) 0.4522(2) 0.0386(12) Uani 1 1 d . . . . .
H65 H 0.341157 0.173321 0.450737 0.046 Uiso 1 1 calc R U . . .
F1 F 0.47138(18) 0.1360(3) 0.7798(2) 0.136(2) Uani 1 1 d . . . . .
C39 C 0.03778(19) 0.4911(3) 0.6450(2) 0.0392(12) Uani 1 1 d . . . . .
H39 H 0.022921 0.541060 0.655863 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1732(2) 0.5532(3) 0.5611(2) 0.0480(14) Uani 1 1 d . . . . .
H27 H 0.169393 0.586079 0.590879 0.058 Uiso 1 1 calc R U . . .
C77 C 0.61708(19) 0.2665(3) 0.4234(2) 0.0385(12) Uani 1 1 d . . . . .
H77 H 0.627854 0.254077 0.459809 0.046 Uiso 1 1 calc R U . . .
F10 F 0.31413(17) 0.7088(3) 0.3842(2) 0.1304(18) Uani 1 1 d . . . . .
C32 C 0.29333(19) 0.3555(3) 0.5662(2) 0.0474(14) Uani 1 1 d . . . . .
H32 H 0.281292 0.411059 0.560611 0.057 Uiso 1 1 calc R U . . .
C57 C 0.1770(2) 0.0640(3) 0.7087(2) 0.0469(14) Uani 1 1 d . . . . .
H57 H 0.154170 0.081327 0.677281 0.056 Uiso 1 1 calc R U . . .
C110 C 0.2317(2) 0.0960(3) 0.2417(2) 0.0468(14) Uani 1 1 d . . . . .
H110 H 0.215898 0.127140 0.211721 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0164(2) 0.0584(3) 0.6736(2) 0.0425(13) Uani 1 1 d . . . . .
H5 H 0.001882 0.081287 0.702359 0.051 Uiso 1 1 calc R U . . .
C84 C 0.4309(2) 0.5730(3) 0.3280(2) 0.0471(14) Uani 1 1 d . . . . .
H84 H 0.399748 0.603176 0.333944 0.056 Uiso 1 1 calc R U . . .
C103 C 0.16025(19) 0.3644(3) 0.2561(2) 0.0429(13) Uani 1 1 d . . . . .
F7 F 0.3031(2) 0.7896(2) 0.4496(2) 0.144(2) Uani 1 1 d . . . . .
C28 C 0.1786(2) 0.5902(3) 0.5138(2) 0.0473(14) Uani 1 1 d . . . . .
H28 H 0.179403 0.648782 0.511258 0.057 Uiso 1 1 calc R U . . .
C105 C 0.16588(19) 0.4221(3) 0.2976(2) 0.0395(12) Uani 1 1 d . . . . .
C22 C 0.1927(2) 0.2051(3) 0.3847(2) 0.0453(14) Uani 1 1 d . . . . .
H22 H 0.219448 0.184641 0.365453 0.054 Uiso 1 1 calc R U . . .
C96 C 0.3493(2) 0.5001(3) 0.4711(2) 0.0421(13) Uani 1 1 d . . . . .
H96 H 0.337517 0.548140 0.487211 0.050 Uiso 1 1 calc R U . . .
C61 C 0.55603(19) -0.0108(3) 0.3433(2) 0.0422(13) Uani 1 1 d . . . . .
H61 H 0.577551 -0.049307 0.327847 0.051 Uiso 1 1 calc R U . . .
C79 C 0.6394(2) 0.2829(3) 0.3362(2) 0.0487(14) Uani 1 1 d . . . . .
H79 H 0.665960 0.283126 0.313468 0.058 Uiso 1 1 calc R U . . .
C67 C 0.32331(19) -0.0228(3) 0.4691(2) 0.0401(13) Uani 1 1 d . . . . .
H67 H 0.297955 -0.060688 0.479599 0.048 Uiso 1 1 calc R U . . .
C53 C 0.2591(2) 0.0775(3) 0.7707(2) 0.0445(13) Uani 1 1 d . . . . .
H53 H 0.293357 0.103186 0.782093 0.053 Uiso 1 1 calc R U . . .
C78 C 0.6545(2) 0.2654(3) 0.3890(2) 0.0463(13) Uani 1 1 d . . . . .
H78 H 0.691430 0.252257 0.402131 0.056 Uiso 1 1 calc R U . . .
F3 F 0.38545(19) 0.2730(3) 0.7489(2) 0.140(2) Uani 1 1 d . . . . .
C92 C 0.3947(2) 0.3049(3) 0.1771(2) 0.0477(14) Uani 1 1 d . . . . .
H92 H 0.365698 0.332691 0.155405 0.057 Uiso 1 1 calc R U . . .
C90 C 0.4588(2) 0.1949(3) 0.1905(2) 0.0522(15) Uani 1 1 d . . . . .
H90 H 0.474038 0.146343 0.178064 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1383(2) 0.2015(3) 0.3632(2) 0.0472(14) Uani 1 1 d . . . . .
H21 H 0.127842 0.179523 0.328693 0.057 Uiso 1 1 calc R U . . .
F12 F 0.24795(17) 0.8022(3) 0.3732(2) 0.137(2) Uani 1 1 d . . . . .
C29 C 0.18278(19) 0.5421(3) 0.4702(2) 0.0415(13) Uani 1 1 d . . . . .
H29 H 0.185452 0.567709 0.437400 0.050 Uiso 1 1 calc R U . . .
C48 C 0.3038(2) 0.3536(3) 0.8739(2) 0.0512(15) Uani 1 1 d . . . . .
H48A H 0.320638 0.408541 0.877425 0.077 Uiso 1 1 calc R U . . .
H48B H 0.331377 0.312190 0.869307 0.077 Uiso 1 1 calc R U . . .
H48C H 0.288389 0.340853 0.905713 0.077 Uiso 1 1 calc R U . . .
C91 C 0.4167(2) 0.2344(4) 0.1586(2) 0.0545(15) Uani 1 1 d . . . . .
H91 H 0.402902 0.213461 0.124492 0.065 Uiso 1 1 calc R U . . .
C114 C 0.3020(2) 0.0740(3) 0.3142(2) 0.0504(14) Uani 1 1 d . . . . .
H114 H 0.335263 0.090905 0.335116 0.060 Uiso 1 1 calc R U . . .
C66 C 0.3121(2) 0.0606(3) 0.4671(2) 0.0505(15) Uani 1 1 d . . . . .
H66 H 0.278761 0.080314 0.475886 0.061 Uiso 1 1 calc R U . . .
F5 F 0.4683(2) 0.2712(3) 0.79325(19) 0.138(2) Uani 1 1 d . . . . .
C113 C 0.2770(2) 0.0019(3) 0.3273(2) 0.0600(16) Uani 1 1 d . . . . .
H113 H 0.293378 -0.030556 0.356476 0.072 Uiso 1 1 calc R U . . .
C54 C 0.2414(3) 0.0139(3) 0.8004(2) 0.0587(16) Uani 1 1 d . . . . .
H54 H 0.263477 -0.002964 0.832354 0.070 Uiso 1 1 calc R U . . .
C112 C 0.2286(2) -0.0221(3) 0.2979(2) 0.0538(16) Uani 1 1 d . . . . .
H112 H 0.210686 -0.070614 0.306970 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3304(2) 0.1958(4) 0.5814(2) 0.0529(15) Uani 1 1 d . . . . .
H35 H 0.343142 0.140525 0.586107 0.063 Uiso 1 1 calc R U . . .
C56 C 0.1604(2) 0.0004(3) 0.7383(3) 0.0589(16) Uani 1 1 d . . . . .
H56 H 0.126558 -0.026431 0.726741 0.071 Uiso 1 1 calc R U . . .
C111 C 0.2060(2) 0.0243(3) 0.2552(3) 0.0620(18) Uani 1 1 d . . . . .
H111 H 0.172542 0.007488 0.234587 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3655(2) 0.2602(4) 0.5962(2) 0.0581(16) Uani 1 1 d . . . . .
H34 H 0.402260 0.249616 0.611464 0.070 Uiso 1 1 calc R U . . .
C55 C 0.1927(3) -0.0241(3) 0.7842(3) 0.0624(17) Uani 1 1 d . . . . .
H55 H 0.181078 -0.067536 0.804628 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3471(2) 0.3394(4) 0.5888(2) 0.0632(17) Uani 1 1 d . . . . .
H33 H 0.371309 0.384158 0.599143 0.076 Uiso 1 1 calc R U . . .
C106 C 0.1205(2) 0.4823(4) 0.3026(2) 0.0641(18) Uani 1 1 d . . . . .
H10C H 0.131084 0.516943 0.333948 0.096 Uiso 1 1 calc R U . . .
H10D H 0.087273 0.451546 0.306115 0.096 Uiso 1 1 calc R U . . .
H10E H 0.113578 0.517350 0.271130 0.096 Uiso 1 1 calc R U . . .
C104 C 0.1090(2) 0.3620(4) 0.2152(2) 0.0693(19) Uani 1 1 d . . . . .
H10F H 0.103427 0.415965 0.197790 0.104 Uiso 1 1 calc R U . . .
H10G H 0.077656 0.349056 0.232440 0.104 Uiso 1 1 calc R U . . .
H10H H 0.112675 0.319408 0.188870 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2350(12) . ?
Cu1 P2 2.2732(12) . ?
Cu1 N3 2.189(3) . ?
Cu1 C42 1.948(4) . ?
Cu2 P4 2.2416(12) . ?
Cu2 P5 2.2857(12) . ?
Cu2 N4 2.168(3) . ?
Cu2 C99 1.963(4) . ?
Br1 C38 1.886(4) . ?
Br2 C95 1.881(5) . ?
P1 C7 1.822(4) . ?
P1 C1 1.824(4) . ?
P1 C13 1.825(4) . ?
P4 C58 1.825(4) . ?
P4 C64 1.825(4) . ?
P4 C70 1.829(4) . ?
P5 C82 1.841(4) . ?
P5 C81 1.830(4) . ?
P5 C88 1.835(5) . ?
P2 C25 1.824(4) . ?
P2 C31 1.825(4) . ?
P2 C24 1.820(5) . ?
P3 F4 1.582(3) . ?
P3 F2 1.580(4) . ?
P3 F6 1.561(4) . ?
P3 F1 1.552(4) . ?
P3 F3 1.538(4) . ?
P3 F5 1.538(4) . ?
P6 F11 1.572(3) . ?
P6 F8 1.557(4) . ?
P6 F9 1.580(4) . ?
P6 F10 1.584(4) . ?
P6 F7 1.537(4) . ?
P6 F12 1.554(4) . ?
O2 C76 1.391(5) . ?
O2 C75 1.385(5) . ?
O1 C18 1.399(5) . ?
O1 C19 1.398(5) . ?
N2 C41 1.415(5) . ?
N2 C42 1.394(5) . ?
N2 C43 1.421(5) . ?
N6 C99 1.343(5) . ?
N6 C101 1.411(5) . ?
N6 C108 1.472(5) . ?
N1 C50 1.397(5) . ?
N1 C42 1.339(5) . ?
N1 C51 1.479(5) . ?
N5 C99 1.389(5) . ?
N5 C98 1.410(5) . ?
N5 C100 1.412(5) . ?
N3 C41 1.342(5) . ?
N3 C37 1.341(5) . ?
N4 C98 1.344(5) . ?
N4 C94 1.331(5) . ?
C50 C43 1.386(5) . ?
C50 C49 1.374(6) . ?
C7 C8 1.392(6) . ?
C7 C12 1.390(5) . ?
C82 C87 1.394(6) . ?
C82 C83 1.391(6) . ?
C41 C40 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C81 C76 1.393(6) . ?
C81 C80 1.411(6) . ?
C1 C2 1.387(5) . ?
C1 C6 1.394(6) . ?
C43 C44 1.391(6) . ?
C76 C77 1.385(6) . ?
C75 C70 1.408(5) . ?
C75 C74 1.387(6) . ?
C25 C30 1.384(6) . ?
C25 C26 1.385(6) . ?
C101 C100 1.381(6) . ?
C101 C102 1.379(6) . ?
C98 C97 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C16 C15 1.382(6) . ?
C71 H71 0.9500 . ?
C71 C70 1.391(6) . ?
C71 C72 1.382(6) . ?
C58 C59 1.388(6) . ?
C58 C63 1.394(6) . ?
C38 C37 1.373(6) . ?
C38 C39 1.366(6) . ?
C45 C44 1.379(6) . ?
C45 C47 1.415(6) . ?
C45 C46 1.514(6) . ?
C100 C107 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(6) . ?
C49 H49 0.9500 . ?
C49 C47 1.381(6) . ?
C44 H44 0.9500 . ?
C18 C13 1.403(6) . ?
C18 C17 1.373(6) . ?
C47 C48 1.512(6) . ?
C69 H69 0.9500 . ?
C69 C64 1.389(5) . ?
C69 C68 1.374(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.374(6) . ?
C64 C65 1.390(6) . ?
C19 C24 1.399(6) . ?
C19 C20 1.386(6) . ?
C87 H87 0.9500 . ?
C87 C86 1.385(6) . ?
C88 C89 1.397(6) . ?
C88 C93 1.391(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.386(6) . ?
C13 C14 1.400(5) . ?
C37 H37 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.380(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.386(6) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.392(6) . ?
C95 C96 1.365(6) . ?
C31 C36 1.389(6) . ?
C31 C32 1.385(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C73 H73 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.386(6) . ?
C14 H14 0.9500 . ?
C24 C23 1.397(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.377(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 C109 1.509(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(6) . ?
C109 C110 1.372(6) . ?
C109 C114 1.380(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C52 C51 1.508(6) . ?
C52 C57 1.385(6) . ?
C52 C53 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.373(6) . ?
C107 H107 0.9500 . ?
C107 C105 1.394(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.377(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.381(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.385(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.375(7) . ?
C93 H93 0.9500 . ?
C93 C92 1.376(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C10 H10 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.371(6) . ?
C85 C84 1.375(6) . ?
C86 H86 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(7) . ?
C97 H97 0.9500 . ?
C97 C96 1.385(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(6) . ?
C39 H39 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.379(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.381(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.394(7) . ?
C5 H5 0.9500 . ?
C84 H84 0.9500 . ?
C103 C105 1.405(7) . ?
C103 C104 1.514(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(7) . ?
C105 C106 1.513(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.378(7) . ?
C96 H96 0.9500 . ?
C61 H61 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.375(7) . ?
C67 H67 0.9500 . ?
C67 C66 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(7) . ?
C78 H78 0.9500 . ?
C92 H92 0.9500 . ?
C92 C91 1.380(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.377(7) . ?
C21 H21 0.9500 . ?
C29 H29 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C91 H91 0.9500 . ?
C114 H114 0.9500 . ?
C114 C113 1.389(7) . ?
C66 H66 0.9500 . ?
C113 H113 0.9500 . ?
C113 C112 1.369(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.361(8) . ?
C112 H112 0.9500 . ?
C112 C111 1.369(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.370(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.372(8) . ?
C111 H111 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.363(8) . ?
C55 H55 0.9500 . ?
C33 H33 0.9500 . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 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 109.22(5) . . ?
N3 Cu1 P1 107.54(9) . . ?
N3 Cu1 P2 107.59(10) . . ?
C42 Cu1 P1 133.08(12) . . ?
C42 Cu1 P2 112.57(12) . . ?
C42 Cu1 N3 79.24(15) . . ?
P4 Cu2 P5 109.47(4) . . ?
N4 Cu2 P4 107.16(10) . . ?
N4 Cu2 P5 108.83(10) . . ?
C99 Cu2 P4 130.55(12) . . ?
C99 Cu2 P5 114.52(12) . . ?
C99 Cu2 N4 79.13(15) . . ?
C7 P1 Cu1 116.74(13) . . ?
C7 P1 C1 101.84(18) . . ?
C7 P1 C13 104.86(19) . . ?
C1 P1 Cu1 115.94(14) . . ?
C1 P1 C13 103.95(19) . . ?
C13 P1 Cu1 112.02(13) . . ?
C58 P4 Cu2 115.54(14) . . ?
C58 P4 C70 102.82(19) . . ?
C64 P4 Cu2 118.07(14) . . ?
C64 P4 C58 102.15(18) . . ?
C64 P4 C70 101.9(2) . . ?
C70 P4 Cu2 114.22(13) . . ?
C82 P5 Cu2 117.95(15) . . ?
C81 P5 Cu2 119.48(15) . . ?
C81 P5 C82 102.04(19) . . ?
C81 P5 C88 106.8(2) . . ?
C88 P5 Cu2 105.48(14) . . ?
C88 P5 C82 103.70(19) . . ?
C25 P2 Cu1 116.68(15) . . ?
C25 P2 C31 102.99(19) . . ?
C31 P2 Cu1 111.11(15) . . ?
C24 P2 Cu1 116.13(14) . . ?
C24 P2 C25 103.44(19) . . ?
C24 P2 C31 105.0(2) . . ?
F2 P3 F4 178.1(2) . . ?
F6 P3 F4 90.7(2) . . ?
F6 P3 F2 87.4(2) . . ?
F1 P3 F4 87.5(2) . . ?
F1 P3 F2 91.9(2) . . ?
F1 P3 F6 87.7(3) . . ?
F3 P3 F4 91.0(2) . . ?
F3 P3 F2 89.5(2) . . ?
F3 P3 F6 90.2(3) . . ?
F3 P3 F1 177.4(3) . . ?
F5 P3 F4 89.0(2) . . ?
F5 P3 F2 92.9(3) . . ?
F5 P3 F6 179.3(3) . . ?
F5 P3 F1 91.7(3) . . ?
F5 P3 F3 90.5(3) . . ?
F11 P6 F9 88.8(2) . . ?
F11 P6 F10 91.3(2) . . ?
F8 P6 F11 88.7(2) . . ?
F8 P6 F9 88.0(3) . . ?
F8 P6 F10 175.5(3) . . ?
F9 P6 F10 87.5(3) . . ?
F7 P6 F11 88.9(2) . . ?
F7 P6 F8 95.8(3) . . ?
F7 P6 F9 175.5(3) . . ?
F7 P6 F10 88.7(3) . . ?
F7 P6 F12 91.4(3) . . ?
F12 P6 F11 178.8(3) . . ?
F12 P6 F8 90.0(2) . . ?
F12 P6 F9 91.1(3) . . ?
F12 P6 F10 89.9(3) . . ?
C75 O2 C76 122.9(3) . . ?
C19 O1 C18 120.8(3) . . ?
C41 N2 C43 129.9(3) . . ?
C42 N2 C41 119.4(3) . . ?
C42 N2 C43 110.6(3) . . ?
C99 N6 C101 111.7(3) . . ?
C99 N6 C108 124.0(3) . . ?
C101 N6 C108 124.2(4) . . ?
C50 N1 C51 123.5(3) . . ?
C42 N1 C50 112.5(3) . . ?
C42 N1 C51 123.4(4) . . ?
C99 N5 C98 119.1(3) . . ?
C99 N5 C100 110.7(4) . . ?
C98 N5 C100 130.2(3) . . ?
C41 N3 Cu1 111.4(3) . . ?
C37 N3 Cu1 128.8(3) . . ?
C37 N3 C41 118.6(4) . . ?
C98 N4 Cu2 112.0(3) . . ?
C94 N4 Cu2 128.0(3) . . ?
C94 N4 C98 118.9(4) . . ?
C43 C50 N1 106.9(4) . . ?
C49 C50 N1 130.7(4) . . ?
C49 C50 C43 122.3(4) . . ?
N6 C99 Cu2 140.0(3) . . ?
N6 C99 N5 105.2(3) . . ?
N5 C99 Cu2 114.7(3) . . ?
C8 C7 P1 124.1(3) . . ?
C12 C7 P1 117.0(3) . . ?
C12 C7 C8 118.8(4) . . ?
C87 C82 P5 123.3(3) . . ?
C83 C82 P5 118.5(3) . . ?
C83 C82 C87 118.2(4) . . ?
N3 C41 N2 113.9(3) . . ?
N3 C41 C40 121.8(4) . . ?
C40 C41 N2 124.2(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C76 C81 P5 118.3(3) . . ?
C76 C81 C80 117.4(4) . . ?
C80 C81 P5 124.2(4) . . ?
N2 C42 Cu1 114.8(3) . . ?
N1 C42 Cu1 139.7(3) . . ?
N1 C42 N2 104.8(4) . . ?
C2 C1 P1 123.5(3) . . ?
C2 C1 C6 117.7(4) . . ?
C6 C1 P1 118.6(3) . . ?
C50 C43 N2 105.2(3) . . ?
C50 C43 C44 119.5(4) . . ?
C44 C43 N2 135.3(4) . . ?
O2 C76 C81 114.5(4) . . ?
C77 C76 O2 123.1(4) . . ?
C77 C76 C81 122.3(4) . . ?
O2 C75 C70 115.9(4) . . ?
O2 C75 C74 122.1(4) . . ?
C74 C75 C70 121.6(4) . . ?
C30 C25 P2 122.7(3) . . ?
C30 C25 C26 119.2(4) . . ?
C26 C25 P2 118.0(3) . . ?
C100 C101 N6 106.6(4) . . ?
C102 C101 N6 130.6(4) . . ?
C102 C101 C100 122.8(4) . . ?
N4 C98 N5 114.0(3) . . ?
N4 C98 C97 121.5(4) . . ?
C97 C98 N5 124.5(4) . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C72 C71 C70 121.2(4) . . ?
C59 C58 P4 122.7(3) . . ?
C59 C58 C63 118.7(4) . . ?
C63 C58 P4 118.4(3) . . ?
C37 C38 Br1 119.1(4) . . ?
C39 C38 Br1 120.8(3) . . ?
C39 C38 C37 120.1(4) . . ?
C44 C45 C47 121.1(4) . . ?
C44 C45 C46 118.6(4) . . ?
C47 C45 C46 120.2(4) . . ?
C101 C100 N5 105.8(4) . . ?
C101 C100 C107 119.2(4) . . ?
C107 C100 N5 135.0(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(5) . . ?
C60 C59 H59 119.8 . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C47 118.8(4) . . ?
C47 C49 H49 120.6 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
O1 C18 C13 119.1(4) . . ?
C17 C18 O1 118.1(4) . . ?
C17 C18 C13 122.2(4) . . ?
C45 C47 C48 120.9(4) . . ?
C49 C47 C45 119.4(4) . . ?
C49 C47 C48 119.7(4) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C64 120.7(4) . . ?
N4 C94 H94 118.7 . . ?
N4 C94 C95 122.7(4) . . ?
C95 C94 H94 118.7 . . ?
C69 C64 P4 123.3(3) . . ?
C69 C64 C65 118.5(4) . . ?
C65 C64 P4 118.2(3) . . ?
O1 C19 C24 115.1(4) . . ?
C20 C19 O1 122.5(4) . . ?
C20 C19 C24 122.3(4) . . ?
C82 C87 H87 119.8 . . ?
C86 C87 C82 120.4(4) . . ?
C86 C87 H87 119.8 . . ?
C89 C88 P5 122.0(4) . . ?
C93 C88 P5 118.6(3) . . ?
C93 C88 C89 118.7(4) . . ?
C75 C70 P4 117.7(3) . . ?
C71 C70 P4 125.1(3) . . ?
C71 C70 C75 117.3(4) . . ?
C101 C102 H102 120.8 . . ?
C101 C102 C103 118.4(4) . . ?
C103 C102 H102 120.8 . . ?
C18 C13 P1 120.6(3) . . ?
C14 C13 P1 122.9(3) . . ?
C14 C13 C18 116.5(4) . . ?
N3 C37 C38 121.7(4) . . ?
N3 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C75 C74 H74 120.4 . . ?
C73 C74 C75 119.1(4) . . ?
C73 C74 H74 120.4 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.8(4) . . ?
C62 C63 H63 119.6 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C94 C95 Br2 119.0(4) . . ?
C96 C95 Br2 122.2(3) . . ?
C96 C95 C94 118.8(4) . . ?
C36 C31 P2 118.8(3) . . ?
C32 C31 P2 122.8(3) . . ?
C32 C31 C36 118.0(4) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C74 C73 H73 119.7 . . ?
C72 C73 C74 120.6(5) . . ?
C72 C73 H73 119.7 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C19 C24 P2 116.8(3) . . ?
C23 C24 P2 125.6(4) . . ?
C23 C24 C19 117.5(4) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 C81 120.8(5) . . ?
C79 C80 H80 119.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C108 H10A 109.1 . . ?
N6 C108 H10B 109.1 . . ?
N6 C108 C109 112.4(4) . . ?
H10A C108 H10B 107.9 . . ?
C109 C108 H10A 109.1 . . ?
C109 C108 H10B 109.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(5) . . ?
C29 C30 H30 119.8 . . ?
C110 C109 C108 121.7(4) . . ?
C110 C109 C114 118.2(5) . . ?
C114 C109 C108 120.1(4) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 C82 121.1(4) . . ?
C84 C83 H83 119.4 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(5) . . ?
C21 C20 H20 121.0 . . ?
C57 C52 C51 120.1(4) . . ?
C53 C52 C51 121.1(4) . . ?
C53 C52 C57 118.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.1(4) . . ?
C39 C40 H40 120.4 . . ?
C100 C107 H107 120.4 . . ?
C100 C107 C105 119.2(4) . . ?
C105 C107 H107 120.4 . . ?
C69 C68 H68 119.7 . . ?
C69 C68 C67 120.5(4) . . ?
C67 C68 H68 119.7 . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.6(5) . . ?
C90 C89 H89 120.2 . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.7(5) . . ?
C61 C62 H62 120.2 . . ?
N1 C51 C52 110.9(3) . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(5) . . ?
C61 C60 H60 119.9 . . ?
C88 C93 H93 119.6 . . ?
C92 C93 C88 120.7(5) . . ?
C92 C93 H93 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C86 C85 H85 119.9 . . ?
C86 C85 C84 120.3(4) . . ?
C84 C85 H85 119.9 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 C87 120.4(4) . . ?
C85 C86 H86 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H36 119.6 . . ?
C98 C97 H97 120.7 . . ?
C96 C97 C98 118.6(4) . . ?
C96 C97 H97 120.7 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.5(4) . . ?
C66 C65 H65 119.7 . . ?
C38 C39 C40 118.7(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C76 C77 H77 121.0 . . ?
C76 C77 C78 118.0(5) . . ?
C78 C77 H77 121.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.7(5) . . ?
C56 C57 H57 119.6 . . ?
C109 C110 H110 119.8 . . ?
C109 C110 C111 120.4(5) . . ?
C111 C110 H110 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(5) . . ?
C85 C84 H84 120.2 . . ?
C102 C103 C105 119.7(4) . . ?
C102 C103 C104 119.5(5) . . ?
C105 C103 C104 120.7(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C107 C105 C103 120.7(4) . . ?
C107 C105 C106 118.7(4) . . ?
C103 C105 C106 120.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C95 C96 C97 119.6(4) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 H96 120.2 . . ?
C62 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C80 C79 H79 120.1 . . ?
C78 C79 C80 119.8(5) . . ?
C78 C79 H79 120.1 . . ?
C68 C67 H67 120.2 . . ?
C68 C67 C66 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.7(5) . . ?
C54 C53 H53 120.1 . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.6(5) . . ?
C79 C78 H78 119.2 . . ?
C93 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C91 C92 H92 119.7 . . ?
C89 C90 H90 119.3 . . ?
C91 C90 C89 121.4(5) . . ?
C91 C90 H90 119.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
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 . . ?
C92 C91 H91 120.5 . . ?
C90 C91 C92 119.0(5) . . ?
C90 C91 H91 120.5 . . ?
C109 C114 H114 119.2 . . ?
C109 C114 C113 121.6(5) . . ?
C113 C114 H114 119.2 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C114 C113 H113 120.3 . . ?
C112 C113 C114 119.5(5) . . ?
C112 C113 H113 120.3 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C113 C112 H112 120.2 . . ?
C113 C112 C111 119.6(5) . . ?
C111 C112 H112 120.2 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.1(6) . . ?
C55 C56 H56 120.0 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.7(5) . . ?
C112 C111 H111 119.7 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.3 . . ?
C54 C55 C56 119.9(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.7 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10F C104 H10G 109.5 . . ?
H10F C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C7 C8 -133.1(3) . . . . ?
Cu1 P1 C7 C12 50.3(3) . . . . ?
Cu1 P1 C1 C2 -132.7(3) . . . . ?
Cu1 P1 C1 C6 43.1(4) . . . . ?
Cu1 P1 C13 C18 48.2(4) . . . . ?
Cu1 P1 C13 C14 -128.3(3) . . . . ?
Cu1 P2 C25 C30 -149.0(3) . . . . ?
Cu1 P2 C25 C26 34.2(4) . . . . ?
Cu1 P2 C31 C36 57.8(4) . . . . ?
Cu1 P2 C31 C32 -113.9(4) . . . . ?
Cu1 P2 C24 C19 47.2(3) . . . . ?
Cu1 P2 C24 C23 -129.7(3) . . . . ?
Cu1 N3 C41 N2 -10.6(4) . . . . ?
Cu1 N3 C41 C40 166.7(3) . . . . ?
Cu1 N3 C37 C38 -166.8(3) . . . . ?
Cu2 P4 C58 C59 138.5(3) . . . . ?
Cu2 P4 C58 C63 -46.6(4) . . . . ?
Cu2 P4 C64 C69 141.3(4) . . . . ?
Cu2 P4 C64 C65 -36.8(4) . . . . ?
Cu2 P4 C70 C75 -47.6(3) . . . . ?
Cu2 P4 C70 C71 132.0(3) . . . . ?
Cu2 P5 C82 C87 162.7(3) . . . . ?
Cu2 P5 C82 C83 -18.1(4) . . . . ?
Cu2 P5 C81 C76 -33.0(4) . . . . ?
Cu2 P5 C81 C80 149.8(3) . . . . ?
Cu2 P5 C88 C89 -92.8(4) . . . . ?
Cu2 P5 C88 C93 77.2(3) . . . . ?
Cu2 N4 C98 N5 10.2(4) . . . . ?
Cu2 N4 C98 C97 -167.3(4) . . . . ?
Cu2 N4 C94 C95 167.4(3) . . . . ?
Br1 C38 C37 N3 -176.2(3) . . . . ?
Br1 C38 C39 C40 176.4(4) . . . . ?
Br2 C95 C96 C97 -179.5(4) . . . . ?
P1 C7 C8 C9 -176.3(3) . . . . ?
P1 C7 C12 C11 175.2(3) . . . . ?
P1 C1 C2 C3 176.4(3) . . . . ?
P1 C1 C6 C5 -177.3(4) . . . . ?
P1 C13 C14 C15 175.8(3) . . . . ?
P4 C58 C59 C60 175.3(3) . . . . ?
P4 C58 C63 C62 -174.4(3) . . . . ?
P4 C64 C65 C66 179.1(4) . . . . ?
P5 C82 C87 C86 178.0(4) . . . . ?
P5 C82 C83 C84 -178.7(4) . . . . ?
P5 C81 C76 O2 -3.4(5) . . . . ?
P5 C81 C76 C77 -179.4(3) . . . . ?
P5 C81 C80 C79 177.3(4) . . . . ?
P5 C88 C89 C90 169.7(4) . . . . ?
P5 C88 C93 C92 -170.3(4) . . . . ?
P2 C25 C30 C29 -175.3(4) . . . . ?
P2 C25 C26 C27 175.4(4) . . . . ?
P2 C31 C36 C35 -172.2(4) . . . . ?
P2 C31 C32 C33 170.8(4) . . . . ?
P2 C24 C23 C22 176.6(3) . . . . ?
O2 C76 C77 C78 -173.6(4) . . . . ?
O2 C75 C70 P4 7.4(5) . . . . ?
O2 C75 C70 C71 -172.2(3) . . . . ?
O2 C75 C74 C73 172.4(4) . . . . ?
O1 C18 C13 P1 -6.4(5) . . . . ?
O1 C18 C13 C14 170.3(3) . . . . ?
O1 C18 C17 C16 -170.2(4) . . . . ?
O1 C19 C24 P2 4.6(5) . . . . ?
O1 C19 C24 C23 -178.3(3) . . . . ?
O1 C19 C20 C21 178.7(4) . . . . ?
N2 C41 C40 C39 179.1(4) . . . . ?
N2 C43 C44 C45 -178.2(4) . . . . ?
N6 C101 C100 N5 -0.7(5) . . . . ?
N6 C101 C100 C107 178.9(4) . . . . ?
N6 C101 C102 C103 -179.1(4) . . . . ?
N6 C108 C109 C110 101.6(5) . . . . ?
N6 C108 C109 C114 -77.8(5) . . . . ?
N1 C50 C43 N2 -1.2(4) . . . . ?
N1 C50 C43 C44 178.3(4) . . . . ?
N1 C50 C49 C47 -180.0(4) . . . . ?
N5 C98 C97 C96 -179.0(4) . . . . ?
N5 C100 C107 C105 179.6(5) . . . . ?
N3 C41 C40 C39 2.1(7) . . . . ?
N4 C98 C97 C96 -1.8(7) . . . . ?
N4 C94 C95 Br2 179.2(3) . . . . ?
N4 C94 C95 C96 -2.3(7) . . . . ?
C50 N1 C42 Cu1 168.5(4) . . . . ?
C50 N1 C42 N2 -0.4(4) . . . . ?
C50 N1 C51 C52 73.3(5) . . . . ?
C50 C43 C44 C45 2.4(6) . . . . ?
C50 C49 C47 C45 0.0(6) . . . . ?
C50 C49 C47 C48 -178.4(4) . . . . ?
C99 N6 C101 C100 0.6(5) . . . . ?
C99 N6 C101 C102 179.2(5) . . . . ?
C99 N6 C108 C109 99.7(5) . . . . ?
C99 N5 C98 N4 -5.8(5) . . . . ?
C99 N5 C98 C97 171.5(4) . . . . ?
C99 N5 C100 C101 0.5(5) . . . . ?
C99 N5 C100 C107 -178.9(5) . . . . ?
C7 P1 C1 C2 -4.9(4) . . . . ?
C7 P1 C1 C6 170.9(3) . . . . ?
C7 P1 C13 C18 -79.3(4) . . . . ?
C7 P1 C13 C14 104.1(4) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C7 C12 C11 C10 2.1(7) . . . . ?
C82 P5 C81 C76 99.2(3) . . . . ?
C82 P5 C81 C80 -78.0(4) . . . . ?
C82 P5 C88 C89 142.5(4) . . . . ?
C82 P5 C88 C93 -47.4(4) . . . . ?
C82 C87 C86 C85 1.0(8) . . . . ?
C82 C83 C84 C85 0.5(8) . . . . ?
C41 N2 C42 Cu1 3.9(5) . . . . ?
C41 N2 C42 N1 176.1(3) . . . . ?
C41 N2 C43 C50 -175.0(4) . . . . ?
C41 N2 C43 C44 5.6(8) . . . . ?
C41 N3 C37 C38 -0.3(6) . . . . ?
C41 C40 C39 C38 0.2(7) . . . . ?
C8 C7 C12 C11 -1.6(6) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C81 P5 C82 C87 29.6(4) . . . . ?
C81 P5 C82 C83 -151.1(4) . . . . ?
C81 P5 C88 C89 35.2(4) . . . . ?
C81 P5 C88 C93 -154.7(3) . . . . ?
C81 C76 C77 C78 2.2(7) . . . . ?
C81 C80 C79 C78 1.6(7) . . . . ?
C42 N2 C41 N3 5.2(5) . . . . ?
C42 N2 C41 C40 -172.0(4) . . . . ?
C42 N2 C43 C50 1.0(4) . . . . ?
C42 N2 C43 C44 -178.4(5) . . . . ?
C42 N1 C50 C43 1.1(5) . . . . ?
C42 N1 C50 C49 -177.4(4) . . . . ?
C42 N1 C51 C52 -97.8(5) . . . . ?
C1 P1 C7 C8 99.6(4) . . . . ?
C1 P1 C7 C12 -77.0(3) . . . . ?
C1 P1 C13 C18 174.1(3) . . . . ?
C1 P1 C13 C14 -2.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C5 C4 1.2(8) . . . . ?
C43 N2 C41 N3 -179.1(4) . . . . ?
C43 N2 C41 C40 3.7(7) . . . . ?
C43 N2 C42 Cu1 -172.5(3) . . . . ?
C43 N2 C42 N1 -0.4(4) . . . . ?
C43 C50 C49 C47 1.8(6) . . . . ?
C76 O2 C75 C70 -107.7(4) . . . . ?
C76 O2 C75 C74 80.0(5) . . . . ?
C76 C81 C80 C79 0.1(6) . . . . ?
C76 C77 C78 C79 -0.3(7) . . . . ?
C75 O2 C76 C81 154.4(4) . . . . ?
C75 O2 C76 C77 -29.6(6) . . . . ?
C75 C74 C73 C72 -1.6(7) . . . . ?
C25 P2 C31 C36 -176.5(4) . . . . ?
C25 P2 C31 C32 11.8(5) . . . . ?
C25 P2 C24 C19 -82.0(3) . . . . ?
C25 P2 C24 C23 101.2(4) . . . . ?
C25 C30 C29 C28 0.2(7) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C101 N6 C99 Cu2 -175.7(4) . . . . ?
C101 N6 C99 N5 -0.3(5) . . . . ?
C101 N6 C108 C109 -76.7(5) . . . . ?
C101 C100 C107 C105 0.2(7) . . . . ?
C101 C102 C103 C105 0.9(7) . . . . ?
C101 C102 C103 C104 179.2(5) . . . . ?
C98 N5 C99 Cu2 -2.3(5) . . . . ?
C98 N5 C99 N6 -179.0(3) . . . . ?
C98 N5 C100 C101 179.2(4) . . . . ?
C98 N5 C100 C107 -0.2(8) . . . . ?
C98 N4 C94 C95 0.5(7) . . . . ?
C98 C97 C96 C95 -0.1(8) . . . . ?
C16 C15 C14 C13 2.0(7) . . . . ?
C71 C72 C73 C74 1.8(7) . . . . ?
C58 P4 C64 C69 13.4(4) . . . . ?
C58 P4 C64 C65 -164.7(4) . . . . ?
C58 P4 C70 C75 78.4(3) . . . . ?
C58 P4 C70 C71 -102.0(4) . . . . ?
C58 C59 C60 C61 -1.9(7) . . . . ?
C58 C63 C62 C61 -0.2(7) . . . . ?
C100 N5 C99 Cu2 176.6(3) . . . . ?
C100 N5 C99 N6 -0.1(4) . . . . ?
C100 N5 C98 N4 175.5(4) . . . . ?
C100 N5 C98 C97 -7.1(7) . . . . ?
C100 C101 C102 C103 -0.8(7) . . . . ?
C100 C107 C105 C103 0.0(7) . . . . ?
C100 C107 C105 C106 -179.6(4) . . . . ?
C2 C1 C6 C5 -1.2(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C59 C58 C63 C62 0.7(6) . . . . ?
C59 C60 C61 C62 2.3(7) . . . . ?
C49 C50 C43 N2 177.4(4) . . . . ?
C49 C50 C43 C44 -3.1(6) . . . . ?
C44 C45 C47 C49 -0.5(7) . . . . ?
C44 C45 C47 C48 177.8(4) . . . . ?
C18 O1 C19 C24 -145.1(4) . . . . ?
C18 O1 C19 C20 39.0(6) . . . . ?
C18 C13 C14 C15 -0.9(6) . . . . ?
C47 C45 C44 C43 -0.7(6) . . . . ?
C69 C64 C65 C66 0.9(8) . . . . ?
C69 C68 C67 C66 1.1(8) . . . . ?
C94 N4 C98 N5 179.0(4) . . . . ?
C94 N4 C98 C97 1.6(6) . . . . ?
C94 C95 C96 C97 2.0(8) . . . . ?
C64 P4 C58 C59 -92.0(4) . . . . ?
C64 P4 C58 C63 82.9(4) . . . . ?
C64 P4 C70 C75 -176.0(3) . . . . ?
C64 P4 C70 C71 3.6(4) . . . . ?
C64 C69 C68 C67 -0.5(8) . . . . ?
C64 C65 C66 C67 -0.3(9) . . . . ?
C19 O1 C18 C13 89.9(5) . . . . ?
C19 O1 C18 C17 -99.0(5) . . . . ?
C19 C24 C23 C22 -0.3(6) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C87 C82 C83 C84 0.6(7) . . . . ?
C88 P5 C82 C87 -81.2(4) . . . . ?
C88 P5 C82 C83 98.1(4) . . . . ?
C88 P5 C81 C76 -152.3(3) . . . . ?
C88 P5 C81 C80 30.5(4) . . . . ?
C88 C89 C90 C91 0.3(8) . . . . ?
C88 C93 C92 C91 0.1(7) . . . . ?
C70 P4 C58 C59 13.4(4) . . . . ?
C70 P4 C58 C63 -171.7(3) . . . . ?
C70 P4 C64 C69 -92.7(4) . . . . ?
C70 P4 C64 C65 89.2(4) . . . . ?
C70 C75 C74 C73 0.5(6) . . . . ?
C70 C71 C72 C73 -1.1(7) . . . . ?
C102 C101 C100 N5 -179.3(4) . . . . ?
C102 C101 C100 C107 0.2(7) . . . . ?
C102 C103 C105 C107 -0.6(8) . . . . ?
C102 C103 C105 C106 179.0(5) . . . . ?
C13 P1 C7 C8 -8.5(4) . . . . ?
C13 P1 C7 C12 174.9(3) . . . . ?
C13 P1 C1 C2 103.9(4) . . . . ?
C13 P1 C1 C6 -80.3(4) . . . . ?
C13 C18 C17 C16 0.6(7) . . . . ?
C37 N3 C41 N2 -179.3(3) . . . . ?
C37 N3 C41 C40 -2.1(6) . . . . ?
C37 C38 C39 C40 -2.5(7) . . . . ?
C74 C75 C70 P4 179.8(3) . . . . ?
C74 C75 C70 C71 0.2(6) . . . . ?
C63 C58 C59 C60 0.4(6) . . . . ?
C63 C62 C61 C60 -1.3(7) . . . . ?
C17 C16 C15 C14 -1.8(7) . . . . ?
C17 C18 C13 P1 -177.2(3) . . . . ?
C17 C18 C13 C14 -0.4(6) . . . . ?
C12 C7 C8 C9 0.2(6) . . . . ?
C12 C11 C10 C9 -1.3(7) . . . . ?
C31 P2 C25 C30 89.0(4) . . . . ?
C31 P2 C25 C26 -87.7(4) . . . . ?
C31 P2 C24 C19 170.4(3) . . . . ?
C31 P2 C24 C23 -6.5(4) . . . . ?
C31 C36 C35 C34 0.9(8) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C72 C71 C70 P4 -179.5(3) . . . . ?
C72 C71 C70 C75 0.1(6) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C24 P2 C25 C30 -20.2(4) . . . . ?
C24 P2 C25 C26 163.0(4) . . . . ?
C24 P2 C31 C36 -68.5(4) . . . . ?
C24 P2 C31 C32 119.8(4) . . . . ?
C24 C19 C20 C21 3.1(7) . . . . ?
C24 C23 C22 C21 2.2(7) . . . . ?
C80 C81 C76 O2 174.0(3) . . . . ?
C80 C81 C76 C77 -2.0(6) . . . . ?
C80 C79 C78 C77 -1.6(8) . . . . ?
C46 C45 C44 C43 179.7(4) . . . . ?
C46 C45 C47 C49 179.0(4) . . . . ?
C46 C45 C47 C48 -2.6(7) . . . . ?
C108 N6 C99 Cu2 7.5(7) . . . . ?
C108 N6 C99 N5 -177.1(3) . . . . ?
C108 N6 C101 C100 177.4(4) . . . . ?
C108 N6 C101 C102 -4.1(7) . . . . ?
C108 C109 C110 C111 -178.1(5) . . . . ?
C108 C109 C114 C113 179.1(5) . . . . ?
C30 C25 C26 C27 -1.4(7) . . . . ?
C109 C110 C111 C112 -0.9(9) . . . . ?
C109 C114 C113 C112 -1.1(9) . . . . ?
C83 C82 C87 C86 -1.3(7) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C20 C19 C24 P2 -179.5(3) . . . . ?
C20 C19 C24 C23 -2.4(6) . . . . ?
C52 C57 C56 C55 1.1(9) . . . . ?
C52 C53 C54 C55 0.8(8) . . . . ?
C68 C69 C64 P4 -178.6(4) . . . . ?
C68 C69 C64 C65 -0.5(7) . . . . ?
C68 C67 C66 C65 -0.6(9) . . . . ?
C89 C88 C93 C92 0.2(7) . . . . ?
C89 C90 C91 C92 -0.1(8) . . . . ?
C51 N1 C50 C43 -170.8(4) . . . . ?
C51 N1 C50 C49 10.7(7) . . . . ?
C51 N1 C42 Cu1 -19.6(7) . . . . ?
C51 N1 C42 N2 171.5(3) . . . . ?
C51 C52 C57 C56 -180.0(5) . . . . ?
C51 C52 C53 C54 179.0(4) . . . . ?
C93 C88 C89 C90 -0.3(7) . . . . ?
C93 C92 C91 C90 -0.1(8) . . . . ?
C23 C22 C21 C20 -1.6(7) . . . . ?
C26 C25 C30 C29 1.4(7) . . . . ?
C26 C27 C28 C29 1.7(8) . . . . ?
C86 C85 C84 C83 -0.9(8) . . . . ?
C36 C31 C32 C33 -1.0(8) . . . . ?
C36 C35 C34 C33 -0.7(9) . . . . ?
C39 C38 C37 N3 2.7(7) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?
C57 C52 C51 N1 73.2(5) . . . . ?
C57 C52 C53 C54 -0.1(7) . . . . ?
C57 C56 C55 C54 -0.5(9) . . . . ?
C110 C109 C114 C113 -0.3(8) . . . . ?
C84 C85 C86 C87 0.2(8) . . . . ?
C53 C52 C51 N1 -106.0(5) . . . . ?
C53 C52 C57 C56 -0.8(7) . . . . ?
C53 C54 C55 C56 -0.4(9) . . . . ?
C114 C109 C110 C111 1.3(8) . . . . ?
C114 C113 C112 C111 1.5(9) . . . . ?
C113 C112 C111 C110 -0.5(9) . . . . ?
C35 C34 C33 C32 -0.3(9) . . . . ?
C104 C103 C105 C107 -178.7(5) . . . . ?
C104 C103 C105 C106 0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_220817_wqangz_138076_w3_0m
_database_code_depnum_ccdc_archive 'CCDC 2222888'
loop_
_audit_author_name
_audit_author_address
'Hai-feng He'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H41 Cu N O P2, F6 P'
_chemical_formula_sum            'C52 H41 Cu F6 N O P3'
_chemical_formula_weight         966.31
_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'
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      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                   11.2852(5)
_cell_length_b                   13.4528(6)
_cell_length_c                   15.9900(9)
_cell_angle_alpha                92.554(2)
_cell_angle_beta                 93.172(2)
_cell_angle_gamma                113.872(2)
_cell_volume                     2210.52(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20858
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                7355
_reflns_number_total             10075
_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, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.037
_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)+(0.0197P)²+2.4523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C17(H17), C26(H26), C12(H12), C2(H2), C20(H20), C8(H8), C38(H38),
 C21(H21), C14(H14), C51(H51), C22(H22), C15(H15), C16(H16), C30(H30), C10(H10),
  C9(H9), C11(H11), C3(H3), C50(H50), C32(H32), C44(H44), C29(H29), C39(H39),
 C4(H4), C27(H27), C6(H6), C36(H36), C43(H43), C47(H47), C28(H28), C40(H40),
 C48(H48), C34(H34), C5(H5), C41(H41), C33(H33), C35(H35)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
;
_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 0.48893(3) 0.21770(3) 0.78869(2) 0.02690(10) Uani 1 1 d . . . . .
P1 P 0.34042(7) 0.29110(6) 0.79006(5) 0.02647(17) Uani 1 1 d . . . . .
P2 P 0.51188(7) 0.13702(6) 0.66506(5) 0.02611(17) Uani 1 1 d . . . . .
P3 P 0.91774(10) 0.66094(8) 0.69882(8) 0.0546(3) Uani 1 1 d . . . . .
O1 O 0.24151(18) 0.07914(16) 0.68387(13) 0.0279(4) Uani 1 1 d . . . . .
F2 F 1.0048(2) 0.59811(19) 0.6737(2) 0.0828(9) Uani 1 1 d . . . . .
F4 F 0.8314(2) 0.7251(2) 0.72203(19) 0.0835(8) Uani 1 1 d . . . . .
N1 N 0.6031(2) 0.2212(2) 0.89292(17) 0.0326(6) Uani 1 1 d . . . . .
F3 F 1.0224(2) 0.76953(19) 0.6668(2) 0.1000(11) Uani 1 1 d . . . . .
C24 C 0.1715(2) 0.1911(2) 0.77125(19) 0.0252(6) Uani 1 1 d . . . . .
C19 C 0.1419(3) 0.0960(2) 0.72117(19) 0.0262(6) Uani 1 1 d . . . . .
F1 F 0.8104(2) 0.5511(2) 0.7244(2) 0.0946(10) Uani 1 1 d . . . . .
C1 C 0.6651(3) 0.1888(2) 0.61570(19) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.4757(3) -0.0061(2) 0.67901(19) 0.0272(6) Uani 1 1 d . . . . .
C13 C 0.3944(3) 0.1380(2) 0.58246(19) 0.0270(6) Uani 1 1 d . . . . .
C18 C 0.2691(3) 0.1169(2) 0.60433(19) 0.0268(6) Uani 1 1 d . . . . .
F6 F 0.8476(3) 0.6334(2) 0.60613(19) 0.0926(9) Uani 1 1 d . . . . .
C23 C 0.0685(3) 0.2045(2) 0.8066(2) 0.0335(7) Uani 1 1 d . . . . .
H23 H 0.085264 0.268738 0.841232 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3326(3) 0.3650(2) 0.8870(2) 0.0299(7) Uani 1 1 d . . . . .
C17 C 0.1786(3) 0.1320(3) 0.5501(2) 0.0363(7) Uani 1 1 d . . . . .
H17 H 0.093730 0.117492 0.566277 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3648(3) 0.4762(2) 0.8934(2) 0.0371(8) Uani 1 1 d . . . . .
H26 H 0.390467 0.517266 0.845700 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3583(3) 0.3860(2) 0.7090(2) 0.0335(7) Uani 1 1 d . . . . .
C12 C 0.3610(3) -0.0908(2) 0.6465(2) 0.0343(7) Uani 1 1 d . . . . .
H12 H 0.300700 -0.075823 0.611198 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7224(3) 0.1224(3) 0.5845(2) 0.0348(7) Uani 1 1 d . . . . .
H2 H 0.681432 0.045882 0.588511 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0178(3) 0.0151(2) 0.7096(2) 0.0346(7) Uani 1 1 d . . . . .
H20 H 0.001485 -0.050968 0.677465 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5621(3) -0.0301(3) 0.7313(2) 0.0332(7) Uani 1 1 d . . . . .
H8 H 0.639501 0.027190 0.756065 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7884(3) 0.3418(3) 0.8271(2) 0.0389(8) Uani 1 1 d . . . . .
H38 H 0.733806 0.335282 0.777929 0.047 Uiso 1 1 calc R U . . .
C21 C -0.0826(3) 0.0311(3) 0.7452(2) 0.0372(8) Uani 1 1 d . . . . .
H21 H -0.168800 -0.023639 0.737096 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4268(3) 0.1729(2) 0.5026(2) 0.0327(7) Uani 1 1 d . . . . .
H14 H 0.511032 0.186318 0.485707 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3515(3) 0.0370(2) 0.8763(2) 0.0343(7) Uani 1 1 d . . . . .
H51 H 0.399292 0.046704 0.828032 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7346(3) 0.2862(2) 0.8975(2) 0.0346(7) Uani 1 1 d . . . . .
C22 C -0.0573(3) 0.1267(3) 0.7925(2) 0.0365(8) Uani 1 1 d . . . . .
H22 H -0.126494 0.139036 0.815411 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3370(3) 0.1880(3) 0.4481(2) 0.0404(8) Uani 1 1 d . . . . .
H15 H 0.359709 0.211870 0.393887 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2142(3) 0.1685(3) 0.4722(2) 0.0414(8) Uani 1 1 d . . . . .
H16 H 0.153622 0.180285 0.434738 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2968(3) 0.3074(3) 0.9579(2) 0.0370(8) Uani 1 1 d . . . . .
H30 H 0.276444 0.231480 0.954672 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4209(3) -0.2203(3) 0.7150(2) 0.0443(9) Uani 1 1 d . . . . .
H10 H 0.402251 -0.293402 0.727122 0.053 Uiso 1 1 calc R U . . .
C45 C 0.5534(3) 0.1686(3) 0.9594(2) 0.0370(8) Uani 1 1 d . . . . .
C9 C 0.5358(3) -0.1367(3) 0.7473(2) 0.0399(8) Uani 1 1 d . . . . .
H9 H 0.597176 -0.152649 0.780866 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3336(3) -0.1969(3) 0.6650(2) 0.0431(8) Uani 1 1 d . . . . .
H11 H 0.254068 -0.253986 0.643037 0.052 Uiso 1 1 calc R U . . .
C46 C 0.4141(3) 0.0928(2) 0.9520(2) 0.0363(7) Uani 1 1 d . . . . .
C3 C 0.8395(3) 0.1673(3) 0.5473(2) 0.0450(9) Uani 1 1 d . . . . .
H3 H 0.878296 0.121265 0.526468 0.054 Uiso 1 1 calc R U . . .
C50 C 0.2215(3) -0.0323(3) 0.8696(2) 0.0390(8) Uani 1 1 d . . . . .
H50 H 0.181223 -0.069013 0.816811 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4823(3) 0.4478(3) 0.6867(2) 0.0422(8) Uani 1 1 d . . . . .
H32 H 0.554679 0.439557 0.713528 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8171(3) 0.2998(3) 0.9708(2) 0.0429(9) Uani 1 1 d . . . . .
C44 C 0.6295(4) 0.1830(3) 1.0362(2) 0.0456(9) Uani 1 1 d . . . . .
H44 H 0.589971 0.147346 1.083708 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2904(3) 0.3589(3) 1.0334(2) 0.0461(9) Uani 1 1 d . . . . .
H29 H 0.264680 0.318205 1.081236 0.055 Uiso 1 1 calc R U . . .
F5 F 0.9887(3) 0.6869(3) 0.7885(2) 0.1188(12) Uani 1 1 d . . . . .
C39 C 0.9192(3) 0.4055(3) 0.8290(3) 0.0478(9) Uani 1 1 d . . . . .
H39 H 0.954690 0.442340 0.780959 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8993(3) 0.2779(3) 0.5406(2) 0.0533(10) Uani 1 1 d . . . . .
H4 H 0.979203 0.308192 0.515149 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3594(3) 0.5275(3) 0.9697(3) 0.0459(9) Uani 1 1 d . . . . .
H27 H 0.382447 0.603848 0.973996 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7271(3) 0.3009(3) 0.6082(2) 0.0424(8) Uani 1 1 d . . . . .
H6 H 0.689254 0.347714 0.628791 0.051 Uiso 1 1 calc R U . . .
C49 C 0.1487(3) -0.0492(3) 0.9388(3) 0.0475(9) Uani 1 1 d . . . . .
C36 C 0.2540(3) 0.3983(3) 0.6684(3) 0.0517(10) Uani 1 1 d . . . . .
H36 H 0.168119 0.355913 0.682369 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7588(4) 0.2477(3) 1.0419(3) 0.0519(10) Uani 1 1 d . . . . .
H43 H 0.809780 0.257966 1.093470 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3423(4) 0.0735(3) 1.0222(2) 0.0509(10) Uani 1 1 d . . . . .
H47 H 0.383355 0.108274 1.075372 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3212(3) 0.4690(3) 1.0389(3) 0.0478(9) Uani 1 1 d . . . . .
H28 H 0.316126 0.504497 1.090429 0.057 Uiso 1 1 calc R U . . .
C40 C 1.0004(4) 0.4164(3) 0.9012(3) 0.0554(11) Uani 1 1 d . . . . .
H40 H 1.091070 0.459440 0.901532 0.066 Uiso 1 1 calc R U . . .
C48 C 0.2127(4) 0.0048(3) 1.0152(3) 0.0570(11) Uani 1 1 d . . . . .
H48 H 0.165386 -0.006209 1.063830 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3985(4) 0.5333(3) 0.5861(3) 0.0594(11) Uani 1 1 d . . . . .
H34 H 0.412010 0.583369 0.543820 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8437(3) 0.3445(3) 0.5708(2) 0.0535(10) Uani 1 1 d . . . . .
H5 H 0.885189 0.420875 0.566005 0.064 Uiso 1 1 calc R U . . .
C41 C 0.9510(4) 0.3663(3) 0.9705(3) 0.0542(11) Uani 1 1 d . . . . .
H41 H 1.006999 0.375853 1.019585 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5018(4) 0.5217(3) 0.6258(3) 0.0563(11) Uani 1 1 d . . . . .
H33 H 0.587456 0.564370 0.611559 0.068 Uiso 1 1 calc R U . . .
C52 C 0.0068(4) -0.1259(3) 0.9320(3) 0.0675(13) Uani 1 1 d . . . . .
H52A H -0.040153 -0.103507 0.888571 0.101 Uiso 1 1 calc R U . . .
H52B H -0.029413 -0.123901 0.986000 0.101 Uiso 1 1 calc R U . . .
H52C H -0.002182 -0.200166 0.916858 0.101 Uiso 1 1 calc R U . . .
C35 C 0.2743(4) 0.4720(3) 0.6075(3) 0.0682(14) Uani 1 1 d . . . . .
H35 H 0.202411 0.480626 0.580335 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2642(8) . ?
Cu1 P2 2.2904(9) . ?
Cu1 N1 2.036(3) . ?
P1 C24 1.833(3) . ?
P1 C25 1.830(3) . ?
P1 C31 1.822(3) . ?
P2 C1 1.823(3) . ?
P2 C7 1.826(3) . ?
P2 C13 1.824(3) . ?
P3 F2 1.589(3) . ?
P3 F4 1.589(3) . ?
P3 F3 1.590(3) . ?
P3 F1 1.574(3) . ?
P3 F6 1.595(3) . ?
P3 F5 1.556(3) . ?
O1 C19 1.393(3) . ?
O1 C18 1.395(3) . ?
N1 C37 1.380(4) . ?
N1 C45 1.326(4) . ?
C24 C19 1.387(4) . ?
C24 C23 1.391(4) . ?
C19 C20 1.378(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.396(4) . ?
C7 C12 1.386(4) . ?
C7 C8 1.394(4) . ?
C13 C18 1.393(4) . ?
C13 C14 1.396(4) . ?
C18 C17 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(4) . ?
C25 C26 1.387(4) . ?
C25 C30 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(5) . ?
C31 C32 1.385(4) . ?
C31 C36 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.407(5) . ?
C38 C39 1.372(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C51 H51 0.9500 . ?
C51 C46 1.387(5) . ?
C51 C50 1.378(4) . ?
C37 C42 1.413(4) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(5) . ?
C10 C11 1.377(5) . ?
C45 C46 1.482(5) . ?
C45 C44 1.417(5) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C46 C47 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C42 C43 1.413(5) . ?
C42 C41 1.411(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.359(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.376(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(5) . ?
C49 C48 1.393(6) . ?
C49 C52 1.508(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(5) . ?
C43 H43 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.373(5) . ?
C28 H28 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.351(6) . ?
C48 H48 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.364(5) . ?
C34 C35 1.380(6) . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C35 H35 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 118.62(3) . . ?
N1 Cu1 P1 122.54(7) . . ?
N1 Cu1 P2 118.83(7) . . ?
C24 P1 Cu1 114.18(9) . . ?
C25 P1 Cu1 118.04(10) . . ?
C25 P1 C24 101.12(13) . . ?
C31 P1 Cu1 113.05(11) . . ?
C31 P1 C24 104.04(14) . . ?
C31 P1 C25 104.77(15) . . ?
C1 P2 Cu1 121.17(10) . . ?
C1 P2 C7 105.26(13) . . ?
C1 P2 C13 103.33(14) . . ?
C7 P2 Cu1 108.95(10) . . ?
C13 P2 Cu1 110.76(10) . . ?
C13 P2 C7 106.33(13) . . ?
F2 P3 F4 178.70(17) . . ?
F2 P3 F3 89.67(14) . . ?
F2 P3 F6 89.80(17) . . ?
F4 P3 F3 89.36(15) . . ?
F4 P3 F6 89.30(16) . . ?
F3 P3 F6 87.99(18) . . ?
F1 P3 F2 89.84(15) . . ?
F1 P3 F4 91.08(16) . . ?
F1 P3 F3 176.3(2) . . ?
F1 P3 F6 88.34(17) . . ?
F5 P3 F2 88.82(17) . . ?
F5 P3 F4 92.07(18) . . ?
F5 P3 F3 91.7(2) . . ?
F5 P3 F1 91.9(2) . . ?
F5 P3 F6 178.60(19) . . ?
C19 O1 C18 116.9(2) . . ?
C37 N1 Cu1 119.5(2) . . ?
C45 N1 Cu1 121.8(2) . . ?
C45 N1 C37 118.5(3) . . ?
C19 C24 P1 120.1(2) . . ?
C19 C24 C23 117.0(3) . . ?
C23 C24 P1 122.9(2) . . ?
C24 C19 O1 119.2(2) . . ?
C20 C19 O1 118.4(3) . . ?
C20 C19 C24 122.3(3) . . ?
C2 C1 P2 123.4(2) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P2 118.2(2) . . ?
C12 C7 P2 123.1(2) . . ?
C12 C7 C8 118.6(3) . . ?
C8 C7 P2 118.1(2) . . ?
C18 C13 P2 117.4(2) . . ?
C18 C13 C14 118.2(3) . . ?
C14 C13 P2 123.8(2) . . ?
C13 C18 O1 115.3(2) . . ?
C17 C18 O1 122.8(3) . . ?
C17 C18 C13 121.9(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C26 C25 P1 123.0(3) . . ?
C26 C25 C30 118.7(3) . . ?
C30 C25 P1 118.3(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.7 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C32 C31 P1 118.1(2) . . ?
C32 C31 C36 118.8(3) . . ?
C36 C31 P1 123.2(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C46 121.5(3) . . ?
N1 C37 C38 119.0(3) . . ?
N1 C37 C42 122.3(3) . . ?
C38 C37 C42 118.7(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
N1 C45 C46 118.2(3) . . ?
N1 C45 C44 121.9(3) . . ?
C44 C45 C46 119.8(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C51 C46 C45 121.7(3) . . ?
C51 C46 C47 117.7(3) . . ?
C47 C46 C45 120.6(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.0(4) . . ?
C49 C50 H50 119.5 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C37 C42 C43 117.3(3) . . ?
C41 C42 C37 119.2(4) . . ?
C41 C42 C43 123.5(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C50 C49 C48 117.4(3) . . ?
C50 C49 C52 121.1(4) . . ?
C48 C49 C52 121.4(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.2 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C49 C48 H48 119.1 . . ?
C47 C48 C49 121.7(3) . . ?
C47 C48 H48 119.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C24 C19 -30.4(3) . . . . ?
Cu1 P1 C24 C23 148.3(2) . . . . ?
Cu1 P1 C25 C26 113.8(2) . . . . ?
Cu1 P1 C25 C30 -64.0(3) . . . . ?
Cu1 P1 C31 C32 -33.4(3) . . . . ?
Cu1 P1 C31 C36 146.0(3) . . . . ?
Cu1 P2 C1 C2 133.7(2) . . . . ?
Cu1 P2 C1 C6 -47.0(3) . . . . ?
Cu1 P2 C7 C12 105.2(3) . . . . ?
Cu1 P2 C7 C8 -68.7(2) . . . . ?
Cu1 P2 C13 C18 -40.0(2) . . . . ?
Cu1 P2 C13 C14 130.9(2) . . . . ?
Cu1 N1 C37 C38 -5.1(4) . . . . ?
Cu1 N1 C37 C42 174.3(2) . . . . ?
Cu1 N1 C45 C46 9.1(4) . . . . ?
Cu1 N1 C45 C44 -170.9(2) . . . . ?
P1 C24 C19 O1 -1.7(4) . . . . ?
P1 C24 C19 C20 175.6(2) . . . . ?
P1 C24 C23 C22 -178.7(3) . . . . ?
P1 C25 C26 C27 -178.5(2) . . . . ?
P1 C25 C30 C29 179.3(2) . . . . ?
P1 C31 C32 C33 -179.7(3) . . . . ?
P1 C31 C36 C35 179.8(3) . . . . ?
P2 C1 C2 C3 179.9(3) . . . . ?
P2 C1 C6 C5 -179.7(3) . . . . ?
P2 C7 C12 C11 -174.4(3) . . . . ?
P2 C7 C8 C9 176.7(2) . . . . ?
P2 C13 C18 O1 -10.5(3) . . . . ?
P2 C13 C18 C17 170.0(2) . . . . ?
P2 C13 C14 C15 -169.5(2) . . . . ?
O1 C19 C20 C21 -179.1(3) . . . . ?
O1 C18 C17 C16 -179.2(3) . . . . ?
N1 C37 C42 C43 -2.9(5) . . . . ?
N1 C37 C42 C41 179.0(3) . . . . ?
N1 C45 C46 C51 30.4(4) . . . . ?
N1 C45 C46 C47 -151.1(3) . . . . ?
N1 C45 C44 C43 -3.6(5) . . . . ?
C24 P1 C25 C26 -120.9(2) . . . . ?
C24 P1 C25 C30 61.3(3) . . . . ?
C24 P1 C31 C32 -157.8(3) . . . . ?
C24 P1 C31 C36 21.6(3) . . . . ?
C24 C19 C20 C21 3.6(5) . . . . ?
C24 C23 C22 C21 2.6(5) . . . . ?
C19 O1 C18 C13 156.2(2) . . . . ?
C19 O1 C18 C17 -24.2(4) . . . . ?
C19 C24 C23 C22 0.0(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C1 P2 C7 C12 -123.5(3) . . . . ?
C1 P2 C7 C8 62.7(3) . . . . ?
C1 P2 C13 C18 -171.2(2) . . . . ?
C1 P2 C13 C14 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C7 P2 C1 C2 9.8(3) . . . . ?
C7 P2 C1 C6 -170.9(3) . . . . ?
C7 P2 C13 C18 78.3(2) . . . . ?
C7 P2 C13 C14 -110.8(3) . . . . ?
C7 C12 C11 C10 -1.0(5) . . . . ?
C7 C8 C9 C10 -3.0(5) . . . . ?
C13 P2 C1 C2 -101.6(3) . . . . ?
C13 P2 C1 C6 77.7(3) . . . . ?
C13 P2 C7 C12 -14.3(3) . . . . ?
C13 P2 C7 C8 171.9(2) . . . . ?
C13 C18 C17 C16 0.3(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C18 O1 C19 C24 -90.1(3) . . . . ?
C18 O1 C19 C20 92.5(3) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C18 C17 C16 C15 1.0(5) . . . . ?
C23 C24 C19 O1 179.6(3) . . . . ?
C23 C24 C19 C20 -3.1(4) . . . . ?
C25 P1 C24 C19 -158.2(2) . . . . ?
C25 P1 C24 C23 20.5(3) . . . . ?
C25 P1 C31 C32 96.4(3) . . . . ?
C25 P1 C31 C36 -84.1(3) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C25 C30 C29 C28 -0.8(5) . . . . ?
C26 C25 C30 C29 1.4(5) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C31 P1 C24 C19 93.3(3) . . . . ?
C31 P1 C24 C23 -88.0(3) . . . . ?
C31 P1 C25 C26 -13.0(3) . . . . ?
C31 P1 C25 C30 169.2(2) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
C31 C36 C35 C34 0.6(7) . . . . ?
C12 C7 C8 C9 2.6(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C38 C37 C42 C43 176.5(3) . . . . ?
C38 C37 C42 C41 -1.6(5) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C14 C13 C18 O1 178.1(3) . . . . ?
C14 C13 C18 C17 -1.5(4) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C51 C46 C47 C48 -2.6(5) . . . . ?
C51 C50 C49 C48 -1.2(5) . . . . ?
C51 C50 C49 C52 -179.3(3) . . . . ?
C37 N1 C45 C46 -175.7(3) . . . . ?
C37 N1 C45 C44 4.3(4) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C37 C42 C43 C44 3.5(5) . . . . ?
C37 C42 C41 C40 -0.1(5) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C30 C29 C28 C27 -0.6(5) . . . . ?
C45 N1 C37 C38 179.6(3) . . . . ?
C45 N1 C37 C42 -1.0(4) . . . . ?
C45 C46 C47 C48 178.9(3) . . . . ?
C45 C44 C43 C42 -0.5(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C11 C10 C9 C8 1.4(5) . . . . ?
C46 C51 C50 C49 -0.4(5) . . . . ?
C46 C45 C44 C43 176.4(3) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C50 C51 C46 C45 -179.2(3) . . . . ?
C50 C51 C46 C47 2.3(5) . . . . ?
C50 C49 C48 C47 1.0(5) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
C44 C45 C46 C51 -149.6(3) . . . . ?
C44 C45 C46 C47 28.9(5) . . . . ?
C39 C38 C37 N1 -178.7(3) . . . . ?
C39 C38 C37 C42 1.9(5) . . . . ?
C39 C40 C41 C42 1.6(6) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
C43 C42 C41 C40 -178.1(3) . . . . ?
C41 C42 C43 C44 -178.5(3) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C52 C49 C48 C47 179.0(3) . . . . ?
C35 C34 C33 C32 0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_220817_wqangz_138076_w7_0m
_database_code_depnum_ccdc_archive 'CCDC 2222889'
loop_
_audit_author_name
_audit_author_address
'Hai-feng He'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H48 Cu N2 O P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C64 H50 Cl2 Cu F6 N2 O P3'
_chemical_formula_weight         1204.41
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.9127(8)
_cell_length_b                   14.3328(7)
_cell_length_c                   15.2579(8)
_cell_angle_alpha                72.526(2)
_cell_angle_beta                 75.888(2)
_cell_angle_gamma                82.441(2)
_cell_volume                     2809.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6728
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26604
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                8349
_reflns_number_total             12748
_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, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+4.1240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C15(H15), C41(H41), C14(H14), C29(H29), C18(H18), C30(H30),
 C17(H17), C35(H35), C31(H31), C59(H59), C63(H63), C21(H21), C44(H44), C20(H20),
  C33(H33), C47(H47), C42(H42), C37(H37), C24(H24), C27(H27), C38(H38),
 C32(H32), C36(H36), C43(H43), C50(H50), C62(H62), C25(H25), C26(H26), C60(H60),
  C61(H61), C48(H48), C8(H8), C12(H12), C11(H11), C57(H57), C49(H49), C10(H10),
 C6(H6), C53(H53), C56(H56), C9(H9), C55(H55), C2(H2), C4(H4), C54(H54), C5(H5),
  C3(H3)
;
_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 0.66557(3) 0.23358(3) 0.44801(3) 0.02802(13) Uani 1 1 d . . . . .
P2 P 0.80251(7) 0.13011(7) 0.46293(7) 0.0262(2) Uani 1 1 d . . . . .
P1 P 0.69373(7) 0.38143(7) 0.34695(7) 0.0284(2) Uani 1 1 d . . . . .
P3 P 1.06449(9) 0.65930(8) 0.23582(8) 0.0446(3) Uani 1 1 d . . . . .
Cl1 Cl 0.81766(17) 0.8531(2) 0.08360(18) 0.1425(10) Uani 1 1 d . . . . .
O1 O 0.82848(19) 0.31980(17) 0.48296(17) 0.0314(6) Uani 1 1 d . . . . .
N1 N 0.5454(2) 0.1944(2) 0.5520(2) 0.0262(6) Uani 1 1 d . . . . .
N2 N 0.4570(2) 0.2211(2) 0.1542(2) 0.0351(8) Uani 1 1 d . . . . .
F6 F 1.1783(2) 0.6503(3) 0.2378(2) 0.0800(10) Uani 1 1 d . . . . .
F4 F 1.0921(3) 0.6365(3) 0.1371(2) 0.0852(11) Uani 1 1 d . . . . .
F3 F 1.0723(3) 0.7724(2) 0.1833(2) 0.0824(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9736(3) 0.9040(3) -0.0773(2) 0.2201(19) Uani 1 1 d . . . . .
F2 F 1.0381(3) 0.6852(3) 0.3328(2) 0.0838(10) Uani 1 1 d . . . . .
F5 F 0.9510(2) 0.6707(3) 0.2319(3) 0.0920(11) Uani 1 1 d . . . . .
C40 C 0.9154(3) 0.1961(3) 0.4151(2) 0.0277(8) Uani 1 1 d . . . . .
C34 C 0.8276(3) 0.0309(3) 0.4070(3) 0.0273(8) Uani 1 1 d . . . . .
C46 C 0.8029(3) 0.4211(3) 0.4623(3) 0.0316(9) Uani 1 1 d . . . . .
C51 C 0.7385(3) 0.4600(3) 0.4017(3) 0.0320(9) Uani 1 1 d . . . . .
C16 C 0.4647(3) 0.1705(3) 0.4391(2) 0.0282(8) Uani 1 1 d . . . . .
C45 C 0.9154(3) 0.2887(3) 0.4279(3) 0.0285(8) Uani 1 1 d . . . . .
F1 F 1.0570(3) 0.5482(2) 0.2873(3) 0.1103(14) Uani 1 1 d . . . . .
C19 C 0.4666(3) 0.1622(3) 0.5372(2) 0.0262(8) Uani 1 1 d . . . . .
C39 C 0.8573(3) -0.0645(3) 0.4514(3) 0.0335(9) Uani 1 1 d . . . . .
H39 H 0.863028 -0.081321 0.515203 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5465(3) 0.1944(3) 0.6426(2) 0.0258(8) Uani 1 1 d . . . . .
C22 C 0.4669(3) 0.1598(3) 0.7189(3) 0.0322(9) Uani 1 1 d . . . . .
C28 C 0.8022(3) 0.0721(2) 0.5869(2) 0.0275(8) Uani 1 1 d . . . . .
C13 C 0.4593(3) 0.2035(3) 0.2489(2) 0.0297(8) Uani 1 1 d . . . . .
C15 C 0.5469(3) 0.1484(3) 0.3750(3) 0.0305(8) Uani 1 1 d . . . . .
H15 H 0.606093 0.121165 0.395996 0.037 Uiso 1 1 calc R U . . .
C58 C 0.7907(3) 0.3837(3) 0.2417(2) 0.0294(8) Uani 1 1 d . . . . .
C41 C 1.0001(3) 0.1633(3) 0.3592(3) 0.0335(9) Uani 1 1 d . . . . .
H41 H 1.002663 0.100329 0.349864 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5456(3) 0.1647(3) 0.2815(3) 0.0322(9) Uani 1 1 d . . . . .
H14 H 0.603674 0.149509 0.239063 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7258(3) 0.0108(3) 0.6394(3) 0.0318(8) Uani 1 1 d . . . . .
H29 H 0.680022 -0.004297 0.609255 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3740(3) 0.2212(3) 0.3144(3) 0.0326(8) Uani 1 1 d . . . . .
H18 H 0.313625 0.245035 0.294320 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7173(3) -0.0279(3) 0.7354(3) 0.0352(9) Uani 1 1 d . . . . .
H30 H 0.666429 -0.070920 0.770974 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3767(3) 0.2045(3) 0.4068(3) 0.0317(8) Uani 1 1 d . . . . .
H17 H 0.317838 0.216222 0.450051 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8193(3) 0.0540(3) 0.3134(3) 0.0370(9) Uani 1 1 d . . . . .
H35 H 0.798149 0.118632 0.282136 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7818(3) -0.0045(3) 0.7799(3) 0.0403(10) Uani 1 1 d . . . . .
H31 H 0.774600 -0.030417 0.846097 0.048 Uiso 1 1 calc R U . . .
C59 C 0.8727(3) 0.4397(3) 0.2156(3) 0.0375(9) Uani 1 1 d . . . . .
H59 H 0.878654 0.481465 0.251683 0.045 Uiso 1 1 calc R U . . .
C63 C 0.7825(3) 0.3246(3) 0.1868(3) 0.0378(9) Uani 1 1 d . . . . .
H63 H 0.726694 0.286062 0.203970 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3863(3) 0.1246(3) 0.7004(3) 0.0352(9) Uani 1 1 d . . . . .
H21 H 0.331845 0.100310 0.750234 0.042 Uiso 1 1 calc R U . . .
C44 C 0.9965(3) 0.3452(3) 0.3884(3) 0.0350(9) Uani 1 1 d . . . . .
H44 H 0.995990 0.407064 0.399426 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3866(3) 0.1254(3) 0.6112(3) 0.0352(9) Uani 1 1 d . . . . .
H20 H 0.332592 0.101090 0.598694 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8667(3) 0.0953(3) 0.6316(3) 0.0341(9) Uani 1 1 d . . . . .
H33 H 0.917987 0.137874 0.596359 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5445(3) 0.1964(3) 0.0906(3) 0.0350(9) Uani 1 1 d . . . . .
C47 C 0.8375(3) 0.4768(3) 0.5061(3) 0.0392(10) Uani 1 1 d . . . . .
H47 H 0.879075 0.447576 0.549324 0.047 Uiso 1 1 calc R U . . .
C42 C 1.0806(3) 0.2207(3) 0.3169(3) 0.0398(10) Uani 1 1 d . . . . .
H42 H 1.136945 0.198038 0.277374 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8713(3) -0.1120(3) 0.3111(3) 0.0446(11) Uani 1 1 d . . . . .
H37 H 0.886333 -0.160625 0.278177 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6284(3) 0.2287(3) 0.6591(3) 0.0325(9) Uani 1 1 d . . . . .
H24 H 0.681645 0.253179 0.607972 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3837(3) 0.2894(3) 0.1131(3) 0.0381(10) Uani 1 1 d . . . . .
C27 C 0.4712(3) 0.1627(3) 0.8095(3) 0.0403(10) Uani 1 1 d . . . . .
H27 H 0.417088 0.141903 0.861008 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8787(3) -0.1353(3) 0.4031(3) 0.0391(10) Uani 1 1 d . . . . .
H38 H 0.898649 -0.200375 0.434123 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8567(3) 0.0563(3) 0.7287(3) 0.0417(10) Uani 1 1 d . . . . .
H32 H 0.901789 0.071794 0.759303 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8420(3) -0.0177(3) 0.2664(3) 0.0436(10) Uani 1 1 d . . . . .
H36 H 0.837247 -0.001612 0.202449 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5889(3) 0.4510(3) 0.3016(3) 0.0360(9) Uani 1 1 d . . . . .
C43 C 1.0784(3) 0.3102(3) 0.3324(3) 0.0405(10) Uani 1 1 d . . . . .
H43 H 1.134173 0.348923 0.304275 0.049 Uiso 1 1 calc R U . . .
C50 C 0.7112(3) 0.5605(3) 0.3840(3) 0.0435(11) Uani 1 1 d . . . . .
H50 H 0.666963 0.589670 0.343278 0.052 Uiso 1 1 calc R U . . .
C62 C 0.8552(4) 0.3213(3) 0.1071(3) 0.0450(11) Uani 1 1 d . . . . .
H62 H 0.848471 0.281979 0.068919 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6323(3) 0.2273(3) 0.7479(3) 0.0406(10) Uani 1 1 d . . . . .
H25 H 0.689279 0.248104 0.758851 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5516(4) 0.1948(3) 0.8235(3) 0.0446(11) Uani 1 1 d . . . . .
H26 H 0.553995 0.195541 0.884991 0.054 Uiso 1 1 calc R U . . .
C60 C 0.9460(3) 0.4346(4) 0.1368(3) 0.0480(11) Uani 1 1 d . . . . .
H60 H 1.002432 0.472298 0.119641 0.058 Uiso 1 1 calc R U . . .
C61 C 0.9374(3) 0.3756(4) 0.0837(3) 0.0503(12) Uani 1 1 d . . . . .
H61 H 0.988325 0.371882 0.030329 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8106(4) 0.5762(3) 0.4859(3) 0.0492(12) Uani 1 1 d . . . . .
H48 H 0.835430 0.615846 0.514279 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5673(4) 0.1014(3) 0.0876(3) 0.0499(12) Uani 1 1 d . . . . .
H8 H 0.522971 0.052203 0.124666 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6090(3) 0.2685(3) 0.0353(3) 0.0455(11) Uani 1 1 d . . . . .
H12 H 0.593434 0.334568 0.037024 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6954(4) 0.2438(4) -0.0219(3) 0.0547(13) Uani 1 1 d . . . . .
H11 H 0.739018 0.293135 -0.060278 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5973(4) 0.5067(3) 0.2090(3) 0.0499(12) Uani 1 1 d . . . . .
H57 H 0.660564 0.511560 0.167251 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7487(4) 0.6177(3) 0.4256(3) 0.0503(12) Uani 1 1 d . . . . .
H49 H 0.731165 0.686108 0.411975 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7187(4) 0.1486(4) -0.0239(3) 0.0606(14) Uani 1 1 d . . . . .
H10 H 0.778952 0.131985 -0.062921 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3374(4) 0.2638(4) 0.0544(3) 0.0535(12) Uani 1 1 d . . . . .
H6 H 0.353807 0.201921 0.041868 0.064 Uiso 1 1 calc R U . . .
C53 C 0.4952(4) 0.4443(3) 0.3603(4) 0.0584(14) Uani 1 1 d . . . . .
H53 H 0.487246 0.404968 0.423693 0.070 Uiso 1 1 calc R U . . .
C56 C 0.5150(4) 0.5553(4) 0.1765(4) 0.0602(14) Uani 1 1 d . . . . .
H56 H 0.521766 0.593387 0.112741 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6553(4) 0.0767(4) 0.0302(3) 0.0642(15) Uani 1 1 d . . . . .
H9 H 0.671435 0.010725 0.028488 0.077 Uiso 1 1 calc R U . . .
C55 C 0.4239(4) 0.5486(4) 0.2362(5) 0.0637(15) Uani 1 1 d . . . . .
H55 H 0.367214 0.582135 0.213829 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3597(5) 0.3790(4) 0.1299(4) 0.0624(15) Uani 1 1 d . . . . .
H2 H 0.392095 0.397943 0.169348 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2419(5) 0.4171(5) 0.0331(4) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.192195 0.460882 0.006884 0.097 Uiso 1 1 calc R U . . .
C54 C 0.4135(4) 0.4941(4) 0.3277(5) 0.0717(18) Uani 1 1 d . . . . .
H54 H 0.349985 0.490536 0.369041 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2659(4) 0.3290(5) 0.0131(4) 0.0773(19) Uani 1 1 d . . . . .
H5 H 0.234452 0.312166 -0.028235 0.093 Uiso 1 1 calc R U . . .
C3 C 0.2882(5) 0.4421(4) 0.0894(4) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.271680 0.504038 0.101780 0.099 Uiso 1 1 calc R U . . .
C64 C 0.9362(6) 0.8446(7) 0.0343(5) 0.116(3) Uani 1 1 d . . . . .
H64A H 0.956105 0.774260 0.041343 0.139 Uiso 1 1 calc R U . . .
H64B H 0.973423 0.867173 0.070978 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2685(11) . ?
Cu1 P1 2.2322(10) . ?
Cu1 N1 2.012(3) . ?
P2 C40 1.820(4) . ?
P2 C34 1.823(4) . ?
P2 C28 1.823(4) . ?
P1 C51 1.832(4) . ?
P1 C58 1.823(4) . ?
P1 C52 1.816(4) . ?
P3 F6 1.579(3) . ?
P3 F4 1.583(3) . ?
P3 F3 1.583(3) . ?
P3 F2 1.579(3) . ?
P3 F5 1.580(4) . ?
P3 F1 1.555(3) . ?
Cl1 C64 1.642(7) . ?
O1 C46 1.407(4) . ?
O1 C45 1.398(4) . ?
N1 C19 1.335(5) . ?
N1 C23 1.387(4) . ?
N2 C13 1.398(5) . ?
N2 C7 1.437(5) . ?
N2 C1 1.440(5) . ?
Cl2 C64 1.647(7) . ?
C40 C45 1.398(5) . ?
C40 C41 1.394(5) . ?
C34 C39 1.389(5) . ?
C34 C35 1.397(5) . ?
C46 C51 1.389(6) . ?
C46 C47 1.376(5) . ?
C51 C50 1.401(5) . ?
C16 C19 1.471(5) . ?
C16 C15 1.383(5) . ?
C16 C17 1.404(5) . ?
C45 C44 1.381(5) . ?
C19 C20 1.405(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.387(5) . ?
C23 C22 1.412(5) . ?
C23 C24 1.402(5) . ?
C22 C21 1.407(6) . ?
C22 C27 1.412(5) . ?
C28 C29 1.396(5) . ?
C28 C33 1.376(5) . ?
C13 C14 1.396(5) . ?
C13 C18 1.402(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(5) . ?
C58 C59 1.390(5) . ?
C58 C63 1.390(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(5) . ?
C14 H14 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.366(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.388(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.357(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(5) . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.395(6) . ?
C7 C8 1.368(6) . ?
C7 C12 1.392(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(6) . ?
C37 C36 1.376(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(5) . ?
C1 C6 1.375(6) . ?
C1 C2 1.368(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.349(6) . ?
C38 H38 0.9500 . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C52 C57 1.383(6) . ?
C52 C53 1.387(6) . ?
C43 H43 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.391(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.411(6) . ?
C26 H26 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.369(7) . ?
C61 H61 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.366(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.369(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.378(6) . ?
C49 H49 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.366(7) . ?
C9 H9 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.362(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(9) . ?
C4 C3 1.340(9) . ?
C54 H54 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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 115.20(4) . . ?
N1 Cu1 P2 114.69(9) . . ?
N1 Cu1 P1 127.56(9) . . ?
C40 P2 Cu1 111.17(12) . . ?
C40 P2 C34 102.96(16) . . ?
C40 P2 C28 105.77(17) . . ?
C34 P2 Cu1 119.91(13) . . ?
C28 P2 Cu1 110.19(12) . . ?
C28 P2 C34 105.75(17) . . ?
C51 P1 Cu1 110.45(12) . . ?
C58 P1 Cu1 115.54(12) . . ?
C58 P1 C51 103.27(17) . . ?
C52 P1 Cu1 116.92(13) . . ?
C52 P1 C51 105.39(18) . . ?
C52 P1 C58 103.93(18) . . ?
F6 P3 F4 89.83(19) . . ?
F6 P3 F3 89.7(2) . . ?
F6 P3 F5 178.6(2) . . ?
F4 P3 F3 89.3(2) . . ?
F2 P3 F6 89.7(2) . . ?
F2 P3 F4 178.3(2) . . ?
F2 P3 F3 88.98(19) . . ?
F2 P3 F5 90.7(2) . . ?
F5 P3 F4 89.7(2) . . ?
F5 P3 F3 89.0(2) . . ?
F1 P3 F6 90.2(2) . . ?
F1 P3 F4 90.6(2) . . ?
F1 P3 F3 179.9(3) . . ?
F1 P3 F2 91.1(2) . . ?
F1 P3 F5 91.1(2) . . ?
C45 O1 C46 117.4(3) . . ?
C19 N1 Cu1 121.5(2) . . ?
C19 N1 C23 118.9(3) . . ?
C23 N1 Cu1 119.5(2) . . ?
C13 N2 C7 119.1(3) . . ?
C13 N2 C1 121.1(3) . . ?
C7 N2 C1 116.9(3) . . ?
C45 C40 P2 118.8(3) . . ?
C41 C40 P2 123.6(3) . . ?
C41 C40 C45 117.4(3) . . ?
C39 C34 P2 123.6(3) . . ?
C39 C34 C35 119.0(3) . . ?
C35 C34 P2 117.4(3) . . ?
C51 C46 O1 118.0(3) . . ?
C47 C46 O1 119.4(4) . . ?
C47 C46 C51 122.5(4) . . ?
C46 C51 P1 120.3(3) . . ?
C46 C51 C50 117.4(4) . . ?
C50 C51 P1 122.3(3) . . ?
C15 C16 C19 123.1(3) . . ?
C15 C16 C17 117.2(3) . . ?
C17 C16 C19 119.7(3) . . ?
C40 C45 O1 115.7(3) . . ?
C44 C45 O1 122.6(3) . . ?
C44 C45 C40 121.7(3) . . ?
N1 C19 C16 117.2(3) . . ?
N1 C19 C20 121.8(3) . . ?
C20 C19 C16 121.0(3) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.8 . . ?
N1 C23 C22 121.2(3) . . ?
N1 C23 C24 119.5(3) . . ?
C24 C23 C22 119.3(3) . . ?
C23 C22 C27 118.9(4) . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 C27 123.0(4) . . ?
C29 C28 P2 117.5(3) . . ?
C33 C28 P2 122.4(3) . . ?
C33 C28 C29 119.7(3) . . ?
N2 C13 C18 120.9(4) . . ?
C14 C13 N2 120.9(3) . . ?
C14 C13 C18 118.2(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 H15 119.0 . . ?
C59 C58 P1 123.1(3) . . ?
C63 C58 P1 117.8(3) . . ?
C63 C58 C59 119.0(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 H41 119.3 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 119.9 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.5(4) . . ?
C62 C63 H63 119.7 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.9(4) . . ?
C43 C44 H44 120.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C8 C7 N2 120.3(4) . . ?
C8 C7 C12 119.8(4) . . ?
C12 C7 N2 119.8(4) . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.3 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.7(4) . . ?
C36 C37 H37 120.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C6 C1 N2 118.8(4) . . ?
C2 C1 N2 121.9(4) . . ?
C2 C1 C6 119.3(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H36 119.5 . . ?
C57 C52 P1 122.8(3) . . ?
C57 C52 C53 118.1(4) . . ?
C53 C52 P1 119.0(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.2(4) . . ?
C42 C43 H43 119.4 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.3(4) . . ?
C49 C50 H50 119.8 . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.5(4) . . ?
C61 C62 H62 120.2 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.9 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.5(4) . . ?
C60 C61 H61 119.7 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 120.9(5) . . ?
C56 C57 H57 119.5 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 C57 119.7(5) . . ?
C55 C56 H56 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.7 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
Cl1 C64 Cl2 118.7(5) . . ?
Cl1 C64 H64A 107.6 . . ?
Cl1 C64 H64B 107.6 . . ?
Cl2 C64 H64A 107.6 . . ?
Cl2 C64 H64B 107.6 . . ?
H64A C64 H64B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C40 C45 37.7(3) . . . . ?
Cu1 P2 C40 C41 -136.6(3) . . . . ?
Cu1 P2 C34 C39 -135.3(3) . . . . ?
Cu1 P2 C34 C35 46.8(3) . . . . ?
Cu1 P2 C28 C29 63.9(3) . . . . ?
Cu1 P2 C28 C33 -108.6(3) . . . . ?
Cu1 P1 C51 C46 37.8(3) . . . . ?
Cu1 P1 C51 C50 -143.2(3) . . . . ?
Cu1 P1 C58 C59 -123.6(3) . . . . ?
Cu1 P1 C58 C63 54.8(3) . . . . ?
Cu1 P1 C52 C57 -140.5(3) . . . . ?
Cu1 P1 C52 C53 35.9(4) . . . . ?
Cu1 N1 C19 C16 -9.0(4) . . . . ?
Cu1 N1 C19 C20 173.5(3) . . . . ?
Cu1 N1 C23 C22 -174.8(3) . . . . ?
Cu1 N1 C23 C24 4.7(4) . . . . ?
P2 C40 C45 O1 4.2(5) . . . . ?
P2 C40 C45 C44 -175.9(3) . . . . ?
P2 C40 C41 C42 173.6(3) . . . . ?
P2 C34 C39 C38 -177.6(3) . . . . ?
P2 C34 C35 C36 177.1(3) . . . . ?
P2 C28 C29 C30 -174.2(3) . . . . ?
P2 C28 C33 C32 173.4(3) . . . . ?
P1 C51 C50 C49 -178.6(3) . . . . ?
P1 C58 C59 C60 177.1(3) . . . . ?
P1 C58 C63 C62 -178.4(3) . . . . ?
P1 C52 C57 C56 177.4(4) . . . . ?
P1 C52 C53 C54 -178.4(4) . . . . ?
O1 C46 C51 P1 -2.8(5) . . . . ?
O1 C46 C51 C50 178.1(3) . . . . ?
O1 C46 C47 C48 -179.2(4) . . . . ?
O1 C45 C44 C43 -178.1(4) . . . . ?
N1 C19 C20 C21 2.0(6) . . . . ?
N1 C23 C22 C21 0.3(5) . . . . ?
N1 C23 C22 C27 -179.1(3) . . . . ?
N1 C23 C24 C25 -178.4(3) . . . . ?
N2 C13 C14 C15 179.6(3) . . . . ?
N2 C13 C18 C17 -179.6(3) . . . . ?
N2 C7 C8 C9 -175.9(4) . . . . ?
N2 C7 C12 C11 176.6(4) . . . . ?
N2 C1 C6 C5 -179.8(4) . . . . ?
N2 C1 C2 C3 -179.5(5) . . . . ?
C40 P2 C34 C39 100.6(3) . . . . ?
C40 P2 C34 C35 -77.3(3) . . . . ?
C40 P2 C28 C29 -175.9(3) . . . . ?
C40 P2 C28 C33 11.7(4) . . . . ?
C40 C45 C44 C43 2.1(6) . . . . ?
C40 C41 C42 C43 2.0(6) . . . . ?
C34 P2 C40 C45 167.3(3) . . . . ?
C34 P2 C40 C41 -7.0(4) . . . . ?
C34 P2 C28 C29 -67.1(3) . . . . ?
C34 P2 C28 C33 120.4(3) . . . . ?
C34 C39 C38 C37 0.3(6) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C46 O1 C45 C40 -149.4(3) . . . . ?
C46 O1 C45 C44 30.8(5) . . . . ?
C46 C51 C50 C49 0.4(6) . . . . ?
C46 C47 C48 C49 1.7(7) . . . . ?
C51 P1 C58 C59 -2.9(4) . . . . ?
C51 P1 C58 C63 175.5(3) . . . . ?
C51 P1 C52 C57 96.4(4) . . . . ?
C51 P1 C52 C53 -87.2(4) . . . . ?
C51 C46 C47 C48 -2.9(6) . . . . ?
C51 C50 C49 C48 -1.5(7) . . . . ?
C16 C19 C20 C21 -175.3(4) . . . . ?
C16 C15 C14 C13 -0.8(6) . . . . ?
C45 O1 C46 C51 93.8(4) . . . . ?
C45 O1 C46 C47 -89.8(4) . . . . ?
C45 C40 C41 C42 -0.8(6) . . . . ?
C45 C44 C43 C42 -0.9(7) . . . . ?
C19 N1 C23 C22 1.0(5) . . . . ?
C19 N1 C23 C24 -179.5(3) . . . . ?
C19 C16 C15 C14 -174.3(3) . . . . ?
C19 C16 C17 C18 174.4(3) . . . . ?
C39 C34 C35 C36 -0.9(6) . . . . ?
C23 N1 C19 C16 175.3(3) . . . . ?
C23 N1 C19 C20 -2.2(5) . . . . ?
C23 C22 C21 C20 -0.5(6) . . . . ?
C23 C22 C27 C26 -2.3(6) . . . . ?
C23 C24 C25 C26 -2.6(6) . . . . ?
C22 C23 C24 C25 1.1(6) . . . . ?
C22 C21 C20 C19 -0.6(6) . . . . ?
C22 C27 C26 C25 0.9(7) . . . . ?
C28 P2 C40 C45 -81.9(3) . . . . ?
C28 P2 C40 C41 103.8(3) . . . . ?
C28 P2 C34 C39 -10.2(4) . . . . ?
C28 P2 C34 C35 172.0(3) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C28 C33 C32 C31 -0.7(6) . . . . ?
C13 N2 C7 C8 79.6(5) . . . . ?
C13 N2 C7 C12 -97.2(5) . . . . ?
C13 N2 C1 C6 -136.6(4) . . . . ?
C13 N2 C1 C2 44.0(6) . . . . ?
C13 C18 C17 C16 0.8(6) . . . . ?
C15 C16 C19 N1 42.4(5) . . . . ?
C15 C16 C19 C20 -140.1(4) . . . . ?
C15 C16 C17 C18 -4.1(5) . . . . ?
C58 P1 C51 C46 -86.3(3) . . . . ?
C58 P1 C51 C50 92.7(3) . . . . ?
C58 P1 C52 C57 -11.8(4) . . . . ?
C58 P1 C52 C53 164.5(4) . . . . ?
C58 C59 C60 C61 0.9(7) . . . . ?
C58 C63 C62 C61 1.6(7) . . . . ?
C41 C40 C45 O1 178.9(3) . . . . ?
C41 C40 C45 C44 -1.2(6) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
C14 C13 C18 C17 2.6(6) . . . . ?
C29 C28 C33 C32 1.1(6) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C18 C13 C14 C15 -2.6(6) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C17 C16 C19 N1 -136.0(4) . . . . ?
C17 C16 C19 C20 41.5(5) . . . . ?
C17 C16 C15 C14 4.1(6) . . . . ?
C35 C34 C39 C38 0.3(6) . . . . ?
C59 C58 C63 C62 0.1(6) . . . . ?
C59 C60 C61 C62 0.8(7) . . . . ?
C63 C58 C59 C60 -1.3(6) . . . . ?
C63 C62 C61 C60 -2.0(7) . . . . ?
C21 C22 C27 C26 178.2(4) . . . . ?
C33 C28 C29 C30 -1.5(6) . . . . ?
C7 N2 C13 C14 1.5(5) . . . . ?
C7 N2 C13 C18 -176.3(3) . . . . ?
C7 N2 C1 C6 62.8(5) . . . . ?
C7 N2 C1 C2 -116.5(5) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
C7 C12 C11 C10 -0.7(7) . . . . ?
C47 C46 C51 P1 -179.1(3) . . . . ?
C47 C46 C51 C50 1.8(6) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C24 C23 C22 C21 -179.2(4) . . . . ?
C24 C23 C22 C27 1.4(6) . . . . ?
C24 C25 C26 C27 1.6(7) . . . . ?
C1 N2 C13 C14 -158.7(4) . . . . ?
C1 N2 C13 C18 23.6(5) . . . . ?
C1 N2 C7 C8 -119.5(4) . . . . ?
C1 N2 C7 C12 63.8(5) . . . . ?
C1 C6 C5 C4 -1.0(8) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C27 C22 C21 C20 179.0(4) . . . . ?
C38 C37 C36 C35 -0.3(7) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C52 P1 C51 C46 164.9(3) . . . . ?
C52 P1 C51 C50 -16.1(4) . . . . ?
C52 P1 C58 C59 106.9(4) . . . . ?
C52 P1 C58 C63 -74.7(3) . . . . ?
C52 C57 C56 C55 0.0(8) . . . . ?
C52 C53 C54 C55 1.8(8) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
C12 C7 C8 C9 0.8(7) . . . . ?
C12 C11 C10 C9 1.0(8) . . . . ?
C11 C10 C9 C8 -0.3(8) . . . . ?
C57 C52 C53 C54 -1.8(7) . . . . ?
C57 C56 C55 C54 0.0(8) . . . . ?
C6 C1 C2 C3 1.2(8) . . . . ?
C53 C52 C57 C56 1.0(7) . . . . ?
C56 C55 C54 C53 -0.8(9) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
C5 C4 C3 C2 -1.1(10) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_220817lu_lgpz138076_w2_0m
_database_code_depnum_ccdc_archive 'CCDC 2222887'
loop_
_audit_author_name
_audit_author_address
'Hai-feng He'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H39 Cu N O P2, F6 P'
_chemical_formula_sum            'C51 H39 Cu F6 N O P3'
_chemical_formula_weight         952.28
_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'
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                   11.2406(4)
_cell_length_b                   32.1855(13)
_cell_length_c                   13.1783(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.2840(10)
_cell_angle_gamma                90
_cell_volume                     4345.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.9076.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                7012
_reflns_number_total             8918
_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, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+3.7707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-C31B \\sim P1-C31A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C36A, C34A, C35A, C33A, C31A, C32A, P1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31B, C35B, C34B, C36B, C33B, C32B, P1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C31B)=Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=
 Sof(C33B)=Sof(H33B)=Sof(C32B)=Sof(H32B)=1-FVAR(1)
 Sof(C31A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=
 Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C14(H14), C2(H2), C38(H38), C22(H22), C16(H16), C39(H39),
 C17(H17), C21(H21), C20(H20), C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B),
 C32B(H32B), C44(H44), C12(H12), C15(H15), C3(H3), C40(H40), C43(H43), C6(H6),
 C52(H52), C26(H26), C41(H41), C9(H9), C10(H10), C48(H48), C51(H51), C5(H5),
 C4(H4), C11(H11), C30(H30), C28(H28), C27(H27), C29(H29), C50(H50), C49(H49),
 C36A(H36A), C35A(H35A), C34A(H34A), C33A(H33A), C32A(H32A)
5.b Fitted hexagon refined as free rotating group:
 C31B(C36B,C35B,C34B,C33B,C32B), C31A(C36A,C35A,C34A,C33A,C32A)
;
_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 0.55075(3) 0.35303(2) 0.29996(3) 0.02425(9) Uani 1 1 d . . . . .
P1 P 0.69770(6) 0.35824(2) 0.22326(6) 0.02358(15) Uani 1 1 d D . . . .
P2 P 0.50875(6) 0.41241(2) 0.37508(6) 0.02326(15) Uani 1 1 d . . . . .
P3 P 0.61175(10) 0.09841(3) 0.34873(8) 0.0543(3) Uani 1 1 d . . . . .
O1 O 0.78424(16) 0.40573(5) 0.43711(15) 0.0257(4) Uani 1 1 d . . . . .
F5 F 0.5065(2) 0.07474(7) 0.24399(18) 0.0709(6) Uani 1 1 d . . . . .
F2 F 0.7096(2) 0.09877(7) 0.28860(19) 0.0688(6) Uani 1 1 d . . . . .
N1 N 0.4572(2) 0.29905(7) 0.30231(19) 0.0278(5) Uani 1 1 d . . . . .
C24 C 0.8661(2) 0.36663(7) 0.3248(2) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.5486(2) 0.40399(8) 0.5223(2) 0.0254(5) Uani 1 1 d . . . . .
F3 F 0.6721(3) 0.05540(8) 0.4036(2) 0.0978(9) Uani 1 1 d . . . . .
F6 F 0.7188(2) 0.12175(10) 0.4528(2) 0.0980(10) Uani 1 1 d . . . . .
C23 C 0.9738(3) 0.35115(8) 0.3098(2) 0.0313(6) Uani 1 1 d . . . . .
H23 H 0.960889 0.336058 0.244133 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8899(2) 0.38899(8) 0.4210(2) 0.0244(5) Uani 1 1 d . . . . .
C18 C 0.7442(2) 0.44525(7) 0.3941(2) 0.0252(5) Uani 1 1 d . . . . .
C13 C 0.6142(2) 0.45467(7) 0.3704(2) 0.0246(5) Uani 1 1 d . . . . .
C25 C 0.6684(3) 0.40052(8) 0.1248(2) 0.0298(6) Uani 1 1 d . . . . .
C45 C 0.5214(3) 0.26570(8) 0.3576(2) 0.0300(6) Uani 1 1 d . . . . .
C8 C 0.4779(3) 0.37403(9) 0.5508(3) 0.0343(6) Uani 1 1 d . . . . .
H8 H 0.409772 0.359297 0.493805 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5692(3) 0.49449(8) 0.3320(2) 0.0310(6) Uani 1 1 d . . . . .
H14 H 0.481740 0.501876 0.317044 0.037 Uiso 1 1 calc R U . . .
F1 F 0.5564(3) 0.14136(8) 0.2929(2) 0.1181(13) Uani 1 1 d . . . . .
C2 C 0.2954(2) 0.45407(8) 0.3895(2) 0.0312(6) Uani 1 1 d . . . . .
H2 H 0.341554 0.452062 0.468057 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2552(3) 0.33035(9) 0.1814(2) 0.0328(6) Uani 1 1 d . . . . .
H38 H 0.300847 0.355329 0.182757 0.039 Uiso 1 1 calc R U . . .
C22 C 1.0990(3) 0.35754(9) 0.3895(3) 0.0370(7) Uani 1 1 d . . . . .
H22 H 1.171539 0.347428 0.377383 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7787(3) 0.51285(9) 0.3377(3) 0.0376(7) Uani 1 1 d . . . . .
H16 H 0.834204 0.532644 0.325544 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1237(3) 0.32873(10) 0.1224(3) 0.0381(7) Uani 1 1 d . . . . .
H39 H 0.077972 0.352660 0.083633 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2559(3) 0.25780(9) 0.2343(2) 0.0313(6) Uani 1 1 d . . . . .
C17 C 0.8268(3) 0.47367(8) 0.3775(2) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.914616 0.466503 0.393037 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3483(2) 0.43684(8) 0.3208(2) 0.0264(6) Uani 1 1 d . . . . .
C21 C 1.1191(3) 0.37847(9) 0.4862(2) 0.0347(7) Uani 1 1 d . . . . .
H21 H 1.205230 0.382158 0.541450 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3243(2) 0.29543(8) 0.2403(2) 0.0282(6) Uani 1 1 d . . . . .
F4 F 0.5157(3) 0.09798(13) 0.4086(2) 0.1207(13) Uani 1 1 d . . . . .
C20 C 1.0143(3) 0.39416(9) 0.5032(2) 0.0327(6) Uani 1 1 d . . . . .
H20 H 1.027509 0.408270 0.570360 0.039 Uiso 1 1 calc R U . . .
C31B C 0.7072(16) 0.3143(3) 0.1399(9) 0.029(2) Uani 0.54(4) 1 d DG . P A 2
C36B C 0.7541(15) 0.2764(3) 0.1917(11) 0.034(2) Uani 0.54(4) 1 d G . P A 2
H36B H 0.783692 0.273977 0.270146 0.040 Uiso 0.54(4) 1 calc R U P A 2
C35B C 0.7577(13) 0.2422(3) 0.1288(16) 0.044(3) Uani 0.54(4) 1 d G . P A 2
H35B H 0.789768 0.216323 0.164207 0.052 Uiso 0.54(4) 1 calc R U P A 2
C34B C 0.7144(13) 0.2458(4) 0.0140(16) 0.044(3) Uani 0.54(4) 1 d G . P A 2
H34B H 0.716862 0.222379 -0.028990 0.052 Uiso 0.54(4) 1 calc R U P A 2
C33B C 0.6675(12) 0.2836(5) -0.0378(11) 0.047(2) Uani 0.54(4) 1 d G . P A 2
H33B H 0.637879 0.286090 -0.116248 0.056 Uiso 0.54(4) 1 calc R U P A 2
C32B C 0.6639(14) 0.3179(4) 0.0251(9) 0.038(2) Uani 0.54(4) 1 d G . P A 2
H32B H 0.631803 0.343744 -0.010310 0.045 Uiso 0.54(4) 1 calc R U P A 2
C44 C 0.4604(3) 0.22669(9) 0.3501(3) 0.0382(7) Uani 1 1 d . . . . .
H44 H 0.510607 0.203199 0.387239 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6497(3) 0.42433(9) 0.6075(2) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.698896 0.444850 0.589845 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6513(3) 0.52350(8) 0.3154(3) 0.0369(7) Uani 1 1 d . . . . .
H15 H 0.619837 0.550531 0.288843 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1755(3) 0.47422(9) 0.3446(3) 0.0394(7) Uani 1 1 d . . . . .
H3 H 0.140034 0.485889 0.392366 0.047 Uiso 1 1 calc R U . . .
C47 C 0.6628(3) 0.27073(9) 0.4320(2) 0.0338(6) Uani 1 1 d . . . . .
C40 C 0.0548(3) 0.29181(10) 0.1184(2) 0.0395(7) Uani 1 1 d . . . . .
H40 H -0.037326 0.291084 0.078095 0.047 Uiso 1 1 calc R U . . .
C43 C 0.3298(3) 0.22299(9) 0.2895(3) 0.0402(7) Uani 1 1 d . . . . .
H43 H 0.288363 0.196873 0.284337 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2788(3) 0.43991(9) 0.2058(2) 0.0360(7) Uani 1 1 d . . . . .
H6 H 0.313495 0.428058 0.157703 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7092(3) 0.30753(10) 0.4887(2) 0.0386(7) Uani 1 1 d . . . . .
H52 H 0.650291 0.329863 0.479072 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5397(3) 0.41176(10) 0.0593(3) 0.0398(7) Uani 1 1 d . . . . .
H26 H 0.470166 0.398245 0.069199 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1189(3) 0.25751(10) 0.1716(3) 0.0396(7) Uani 1 1 d . . . . .
H41 H 0.071428 0.232639 0.166892 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5063(3) 0.36564(10) 0.6611(3) 0.0428(7) Uani 1 1 d . . . . .
H9 H 0.456090 0.345658 0.679338 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6069(3) 0.38599(10) 0.7449(3) 0.0459(8) Uani 1 1 d . . . . .
H10 H 0.626201 0.380130 0.820694 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7484(3) 0.23773(11) 0.4493(3) 0.0504(9) Uani 1 1 d . . . . .
H48 H 0.717697 0.211875 0.413248 0.060 Uiso 1 1 calc R U . . .
C51 C 0.8395(3) 0.31256(12) 0.5590(3) 0.0542(10) Uani 1 1 d . . . . .
H51 H 0.869593 0.338082 0.597225 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1595(3) 0.46015(10) 0.1612(3) 0.0453(8) Uani 1 1 d . . . . .
H5 H 0.112976 0.462250 0.082741 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1079(3) 0.47729(9) 0.2305(3) 0.0432(8) Uani 1 1 d . . . . .
H4 H 0.026088 0.491161 0.199741 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6793(3) 0.41507(11) 0.7172(3) 0.0449(8) Uani 1 1 d . . . . .
H11 H 0.750121 0.428748 0.774445 0.054 Uiso 1 1 calc R U . . .
C30 C 0.7682(3) 0.42131(10) 0.1098(3) 0.0440(8) Uani 1 1 d . . . . .
H30 H 0.856560 0.414245 0.154317 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6127(4) 0.46284(11) -0.0339(3) 0.0547(9) Uani 1 1 d . . . . .
H28 H 0.593926 0.484279 -0.087817 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5130(3) 0.44270(11) -0.0207(3) 0.0513(9) Uani 1 1 d . . . . .
H27 H 0.425096 0.449885 -0.066251 0.062 Uiso 1 1 calc R U . . .
C29 C 0.7400(4) 0.45221(11) 0.0305(3) 0.0546(9) Uani 1 1 d . . . . .
H29 H 0.808831 0.466152 0.020418 0.066 Uiso 1 1 calc R U . . .
C50 C 0.9250(3) 0.28030(17) 0.5732(3) 0.0701(13) Uani 1 1 d . . . . .
H50 H 1.015087 0.283803 0.619516 0.084 Uiso 1 1 calc R U . . .
C49 C 0.8803(4) 0.24276(15) 0.5201(4) 0.0697(13) Uani 1 1 d . . . . .
H49 H 0.939299 0.220302 0.531873 0.084 Uiso 1 1 calc R U . . .
C31A C 0.7226(19) 0.3110(3) 0.1538(10) 0.029(3) Uani 0.46(4) 1 d DG . P A 1
C36A C 0.7784(18) 0.2768(4) 0.2212(12) 0.036(3) Uani 0.46(4) 1 d G . P A 1
H36A H 0.809163 0.279141 0.299762 0.044 Uiso 0.46(4) 1 calc R U P A 1
C35A C 0.7890(15) 0.2392(3) 0.1737(17) 0.041(3) Uani 0.46(4) 1 d G . P A 1
H35A H 0.827098 0.215868 0.219715 0.049 Uiso 0.46(4) 1 calc R U P A 1
C34A C 0.7440(12) 0.2358(4) 0.0587(17) 0.039(3) Uani 0.46(4) 1 d G . P A 1
H34A H 0.751236 0.210096 0.026216 0.047 Uiso 0.46(4) 1 calc R U P A 1
C33A C 0.6882(11) 0.2699(5) -0.0087(12) 0.035(3) Uani 0.46(4) 1 d G . P A 1
H33A H 0.657438 0.267598 -0.087238 0.043 Uiso 0.46(4) 1 calc R U P A 1
C32A C 0.6776(15) 0.3075(4) 0.0389(10) 0.033(2) Uani 0.46(4) 1 d G . P A 1
H32A H 0.639502 0.330871 -0.007193 0.040 Uiso 0.46(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 2.2696(7) . ?
Cu1 P2 2.2891(7) . ?
Cu1 N1 2.037(2) . ?
P1 C24 1.834(2) . ?
P1 C25 1.814(3) . ?
P1 C31B 1.821(6) . ?
P1 C31A 1.856(7) . ?
P2 C7 1.823(3) . ?
P2 C13 1.822(3) . ?
P2 C1 1.822(3) . ?
P3 F5 1.594(2) . ?
P3 F2 1.599(3) . ?
P3 F3 1.580(2) . ?
P3 F6 1.593(2) . ?
P3 F1 1.569(3) . ?
P3 F4 1.577(3) . ?
O1 C19 1.397(3) . ?
O1 C18 1.390(3) . ?
N1 C45 1.331(3) . ?
N1 C37 1.382(3) . ?
C24 C23 1.396(4) . ?
C24 C19 1.385(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C19 C20 1.383(4) . ?
C18 C13 1.396(4) . ?
C18 C17 1.384(4) . ?
C13 C14 1.394(4) . ?
C25 C26 1.394(4) . ?
C25 C30 1.389(4) . ?
C45 C44 1.414(4) . ?
C45 C47 1.494(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(4) . ?
C2 C3 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.359(4) . ?
C38 C37 1.405(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C16 C15 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(4) . ?
C42 C37 1.419(4) . ?
C42 C43 1.407(4) . ?
C42 C41 1.416(4) . ?
C17 H17 0.9500 . ?
C1 C6 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C31B C36B 1.3900 . ?
C31B C32B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.357(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(4) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C47 C52 1.383(4) . ?
C47 C48 1.388(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.347(4) . ?
C43 H43 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C41 H41 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(5) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.367(5) . ?
C28 C29 1.372(5) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.383(6) . ?
C49 H49 0.9500 . ?
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 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 116.63(3) . . ?
N1 Cu1 P1 122.97(6) . . ?
N1 Cu1 P2 120.39(6) . . ?
C24 P1 Cu1 114.09(9) . . ?
C24 P1 C31A 99.2(6) . . ?
C25 P1 Cu1 115.00(9) . . ?
C25 P1 C24 103.89(11) . . ?
C25 P1 C31B 100.9(4) . . ?
C25 P1 C31A 106.4(4) . . ?
C31B P1 Cu1 116.4(5) . . ?
C31B P1 C24 104.8(5) . . ?
C31A P1 Cu1 116.4(6) . . ?
C7 P2 Cu1 109.39(8) . . ?
C13 P2 Cu1 110.83(8) . . ?
C13 P2 C7 105.58(12) . . ?
C1 P2 Cu1 122.51(9) . . ?
C1 P2 C7 104.60(12) . . ?
C1 P2 C13 102.55(11) . . ?
F5 P3 F2 89.50(13) . . ?
F3 P3 F5 90.20(15) . . ?
F3 P3 F2 88.84(14) . . ?
F3 P3 F6 89.39(16) . . ?
F6 P3 F5 179.04(15) . . ?
F6 P3 F2 89.63(15) . . ?
F1 P3 F5 90.29(14) . . ?
F1 P3 F2 88.95(17) . . ?
F1 P3 F3 177.7(2) . . ?
F1 P3 F6 90.09(16) . . ?
F1 P3 F4 91.2(2) . . ?
F4 P3 F5 90.68(15) . . ?
F4 P3 F2 179.74(18) . . ?
F4 P3 F3 90.97(19) . . ?
F4 P3 F6 90.19(16) . . ?
C18 O1 C19 116.34(19) . . ?
C45 N1 Cu1 121.95(18) . . ?
C45 N1 C37 117.8(2) . . ?
C37 N1 Cu1 120.15(17) . . ?
C23 C24 P1 122.6(2) . . ?
C19 C24 P1 119.77(18) . . ?
C19 C24 C23 117.6(2) . . ?
C8 C7 P2 118.1(2) . . ?
C12 C7 P2 123.4(2) . . ?
C12 C7 C8 118.4(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C19 O1 118.9(2) . . ?
C20 C19 O1 118.9(2) . . ?
C20 C19 C24 122.2(2) . . ?
O1 C18 C13 115.1(2) . . ?
C17 C18 O1 122.9(2) . . ?
C17 C18 C13 122.0(2) . . ?
C18 C13 P2 117.78(18) . . ?
C14 C13 P2 123.7(2) . . ?
C14 C13 C18 118.1(2) . . ?
C26 C25 P1 118.3(2) . . ?
C30 C25 P1 123.0(2) . . ?
C30 C25 C26 118.7(3) . . ?
N1 C45 C44 122.7(3) . . ?
N1 C45 C47 117.6(2) . . ?
C44 C45 C47 119.8(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C43 C42 C37 117.3(3) . . ?
C43 C42 C41 124.4(3) . . ?
C41 C42 C37 118.2(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C2 C1 P2 122.5(2) . . ?
C2 C1 C6 118.8(2) . . ?
C6 C1 P2 118.6(2) . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
N1 C37 C38 118.5(2) . . ?
N1 C37 C42 122.3(2) . . ?
C38 C37 C42 119.2(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C36B C31B P1 119.3(5) . . ?
C36B C31B C32B 120.0 . . ?
C32B C31B P1 120.7(5) . . ?
C31B C36B H36B 120.0 . . ?
C31B C36B C35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C52 C47 C45 120.7(2) . . ?
C52 C47 C48 119.0(3) . . ?
C48 C47 C45 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C47 C52 H52 119.2 . . ?
C47 C52 C51 121.5(3) . . ?
C51 C52 H52 119.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C51 C50 H50 119.9 . . ?
C51 C50 C49 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C36A C31A P1 117.0(6) . . ?
C36A C31A C32A 120.0 . . ?
C32A C31A P1 122.8(6) . . ?
C31A C36A H36A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C24 C23 147.5(2) . . . . ?
Cu1 P1 C24 C19 -32.2(2) . . . . ?
Cu1 P1 C25 C26 -33.5(3) . . . . ?
Cu1 P1 C25 C30 148.4(2) . . . . ?
Cu1 P1 C31B C36B -67.2(7) . . . . ?
Cu1 P1 C31B C32B 110.5(6) . . . . ?
Cu1 P1 C31A C36A -66.0(7) . . . . ?
Cu1 P1 C31A C32A 108.0(7) . . . . ?
Cu1 P2 C7 C8 -63.2(2) . . . . ?
Cu1 P2 C7 C12 113.5(2) . . . . ?
Cu1 P2 C13 C18 -40.0(2) . . . . ?
Cu1 P2 C13 C14 132.2(2) . . . . ?
Cu1 P2 C1 C2 140.31(19) . . . . ?
Cu1 P2 C1 C6 -42.6(2) . . . . ?
Cu1 N1 C45 C44 -172.7(2) . . . . ?
Cu1 N1 C45 C47 8.6(3) . . . . ?
Cu1 N1 C37 C38 -3.5(3) . . . . ?
Cu1 N1 C37 C42 176.4(2) . . . . ?
P1 C24 C23 C22 -178.8(2) . . . . ?
P1 C24 C19 O1 -1.8(3) . . . . ?
P1 C24 C19 C20 176.1(2) . . . . ?
P1 C25 C26 C27 -177.1(3) . . . . ?
P1 C25 C30 C29 177.4(3) . . . . ?
P1 C31B C36B C35B 177.8(11) . . . . ?
P1 C31B C32B C33B -177.7(11) . . . . ?
P1 C31A C36A C35A 174.2(12) . . . . ?
P1 C31A C32A C33A -173.8(13) . . . . ?
P2 C7 C8 C9 178.3(2) . . . . ?
P2 C7 C12 C11 -176.6(2) . . . . ?
P2 C13 C14 C15 -170.6(2) . . . . ?
P2 C1 C6 C5 -176.7(2) . . . . ?
O1 C19 C20 C21 -178.5(2) . . . . ?
O1 C18 C13 P2 -10.4(3) . . . . ?
O1 C18 C13 C14 177.0(2) . . . . ?
O1 C18 C17 C16 -177.8(2) . . . . ?
N1 C45 C44 C43 -3.9(4) . . . . ?
N1 C45 C47 C52 34.0(4) . . . . ?
N1 C45 C47 C48 -149.1(3) . . . . ?
C24 P1 C25 C26 -158.9(2) . . . . ?
C24 P1 C25 C30 23.0(3) . . . . ?
C24 P1 C31B C36B 59.9(7) . . . . ?
C24 P1 C31B C32B -122.4(6) . . . . ?
C24 P1 C31A C36A 56.9(7) . . . . ?
C24 P1 C31A C32A -129.1(8) . . . . ?
C24 C23 C22 C21 1.6(4) . . . . ?
C24 C19 C20 C21 3.6(4) . . . . ?
C7 P2 C13 C18 78.3(2) . . . . ?
C7 P2 C13 C14 -109.5(2) . . . . ?
C7 P2 C1 C2 15.4(3) . . . . ?
C7 P2 C1 C6 -167.5(2) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C7 C12 C11 C10 -1.6(5) . . . . ?
C23 C24 C19 O1 178.5(2) . . . . ?
C23 C24 C19 C20 -3.6(4) . . . . ?
C23 C22 C21 C20 -1.6(4) . . . . ?
C19 O1 C18 C13 155.4(2) . . . . ?
C19 O1 C18 C17 -25.7(3) . . . . ?
C19 C24 C23 C22 1.0(4) . . . . ?
C18 O1 C19 C24 -88.5(3) . . . . ?
C18 O1 C19 C20 93.6(3) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
C13 P2 C7 C8 177.5(2) . . . . ?
C13 P2 C7 C12 -5.8(3) . . . . ?
C13 P2 C1 C2 -94.7(2) . . . . ?
C13 P2 C1 C6 82.5(2) . . . . ?
C13 C18 C17 C16 1.0(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C25 P1 C24 C23 -86.5(2) . . . . ?
C25 P1 C24 C19 93.8(2) . . . . ?
C25 P1 C31B C36B 167.6(6) . . . . ?
C25 P1 C31B C32B -14.7(7) . . . . ?
C25 P1 C31A C36A 164.4(5) . . . . ?
C25 P1 C31A C32A -21.6(10) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C25 C30 C29 C28 0.4(6) . . . . ?
C45 N1 C37 C38 -179.9(3) . . . . ?
C45 N1 C37 C42 0.0(4) . . . . ?
C45 C44 C43 C42 0.2(5) . . . . ?
C45 C47 C52 C51 179.2(3) . . . . ?
C45 C47 C48 C49 -179.3(3) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C22 C21 C20 C19 -1.0(4) . . . . ?
C39 C38 C37 N1 -177.7(3) . . . . ?
C39 C38 C37 C42 2.4(4) . . . . ?
C39 C40 C41 C42 1.3(5) . . . . ?
C17 C18 C13 P2 170.7(2) . . . . ?
C17 C18 C13 C14 -1.9(4) . . . . ?
C17 C16 C15 C14 -0.6(5) . . . . ?
C1 P2 C7 C8 69.7(2) . . . . ?
C1 P2 C7 C12 -113.6(2) . . . . ?
C1 P2 C13 C18 -172.4(2) . . . . ?
C1 P2 C13 C14 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C37 N1 C45 C44 3.7(4) . . . . ?
C37 N1 C45 C47 -174.9(2) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C37 C42 C43 C44 3.2(4) . . . . ?
C37 C42 C41 C40 0.3(4) . . . . ?
C31B P1 C24 C23 19.0(5) . . . . ?
C31B P1 C24 C19 -160.7(5) . . . . ?
C31B P1 C25 C26 92.7(6) . . . . ?
C31B P1 C25 C30 -85.4(6) . . . . ?
C31B C36B C35B C34B 0.0 . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C34B C33B C32B C31B 0.0 . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
C44 C45 C47 C52 -144.7(3) . . . . ?
C44 C45 C47 C48 32.2(4) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C3 C2 C1 P2 176.8(2) . . . . ?
C3 C2 C1 C6 -0.3(4) . . . . ?
C47 C45 C44 C43 174.8(3) . . . . ?
C47 C52 C51 C50 0.0(5) . . . . ?
C47 C48 C49 C50 0.4(5) . . . . ?
C43 C42 C37 N1 -3.3(4) . . . . ?
C43 C42 C37 C38 176.5(3) . . . . ?
C43 C42 C41 C40 -178.3(3) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C52 C47 C48 C49 -2.3(5) . . . . ?
C52 C51 C50 C49 -2.0(5) . . . . ?
C26 C25 C30 C29 -0.7(5) . . . . ?
C41 C42 C37 N1 177.9(3) . . . . ?
C41 C42 C37 C38 -2.2(4) . . . . ?
C41 C42 C43 C44 -178.2(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C48 C47 C52 C51 2.2(5) . . . . ?
C51 C50 C49 C48 1.8(6) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C29 C28 C27 C26 1.0(6) . . . . ?
C31A P1 C24 C23 23.1(5) . . . . ?
C31A P1 C24 C19 -156.7(5) . . . . ?
C31A P1 C25 C26 96.9(7) . . . . ?
C31A P1 C25 C30 -81.2(7) . . . . ?
C31A C36A C35A C34A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C34A C33A C32A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_220817_wq_angz_138076_p5_0m
_database_code_depnum_ccdc_archive 'CCDC 2222885'
loop_
_audit_author_name
_audit_author_address
'Hai-feng He'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H47 Cu N3 O P2, F6 P'
_chemical_formula_sum            'C57 H47 Cu F6 N3 O P3'
_chemical_formula_weight         1060.42
_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'
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                   16.0047(8)
_cell_length_b                   16.1808(7)
_cell_length_c                   19.8413(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.624(2)
_cell_angle_gamma                90
_cell_volume                     4923.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9254.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.830
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                8303
_reflns_number_total             11283
_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, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+7.2481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1171
_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:
 C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C14(H14), C12(H12), C48(H48), C17(H17), C20(H20), C6(H6), C16(H16),
 C15(H15), C32(H32), C8(H8), C23(H23), C40(H40), C36(H36), C26(H26), C11(H11),
 C22(H22), C5(H5), C21(H21), C2(H2), C37(H37), C4(H4), C9(H9), C33(H33),
 C10(H10), C38(H38), C39(H39), C35(H35), C30(H30), C34(H34), C57(H57), C27(H27),
  C53(H53), C28(H28), C3(H3), C29(H29), C56(H56), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C)
;
_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 0.33187(2) 0.71294(2) 0.54787(2) 0.02178(9) Uani 1 1 d . . . . .
P2 P 0.39520(5) 0.82650(4) 0.51903(4) 0.02110(16) Uani 1 1 d . . . . .
P1 P 0.40473(5) 0.67488(4) 0.65975(4) 0.02156(16) Uani 1 1 d . . . . .
P3 P -0.09951(6) 0.71362(6) 0.68082(5) 0.0370(2) Uani 1 1 d . . . . .
O1 O 0.53808(13) 0.70569(12) 0.59076(10) 0.0239(4) Uani 1 1 d . . . . .
F3 F -0.05995(16) 0.63637(13) 0.65021(12) 0.0621(7) Uani 1 1 d . . . . .
N2 N 0.18385(15) 0.62252(14) 0.46974(12) 0.0206(5) Uani 1 1 d . . . . .
F1 F -0.13939(15) 0.79113(15) 0.70997(14) 0.0682(8) Uani 1 1 d . . . . .
N3 N 0.13497(15) 0.70883(15) 0.53295(12) 0.0235(5) Uani 1 1 d . . . . .
N1 N 0.32784(16) 0.61723(15) 0.46947(13) 0.0254(6) Uani 1 1 d . . . . .
F2 F -0.03058(19) 0.77245(16) 0.66296(17) 0.0825(9) Uani 1 1 d . . . . .
C41 C 0.24824(19) 0.58472(17) 0.44352(15) 0.0217(6) Uani 1 1 d . . . . .
C13 C 0.49852(19) 0.80793(17) 0.49871(15) 0.0219(6) Uani 1 1 d . . . . .
C42 C 0.09323(18) 0.60638(18) 0.45441(14) 0.0220(6) Uani 1 1 d . . . . .
C49 C 0.06279(19) 0.66296(18) 0.49492(15) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.42295(19) 0.89935(16) 0.59229(14) 0.0221(6) Uani 1 1 d . . . . .
C50 C 0.20832(19) 0.68578(17) 0.51842(14) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.3396(2) 0.70054(17) 0.71874(15) 0.0241(6) Uani 1 1 d . . . . .
C43 C 0.03569(19) 0.54912(18) 0.41391(15) 0.0242(6) Uani 1 1 d . . . . .
H43 H 0.055249 0.509948 0.386123 0.029 Uiso 1 1 calc R U . . .
C18 C 0.55893(19) 0.75076(17) 0.53762(15) 0.0227(6) Uani 1 1 d . . . . .
C31 C 0.42845(19) 0.56492(17) 0.67542(15) 0.0242(6) Uani 1 1 d . . . . .
C19 C 0.56646(19) 0.73548(17) 0.65971(15) 0.0234(6) Uani 1 1 d . . . . .
C14 C 0.5195(2) 0.84752(19) 0.44313(16) 0.0301(7) Uani 1 1 d . . . . .
H14 H 0.479366 0.885724 0.414886 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5065(2) 0.92956(18) 0.62310(15) 0.0263(7) Uani 1 1 d . . . . .
H12 H 0.553062 0.913743 0.605060 0.032 Uiso 1 1 calc R U . . .
C48 C -0.02315(19) 0.66538(19) 0.49588(16) 0.0277(7) Uani 1 1 d . . . . .
H48 H -0.042394 0.705274 0.523263 0.033 Uiso 1 1 calc R U . . .
C44 C -0.0506(2) 0.54991(19) 0.41459(15) 0.0266(7) Uani 1 1 d . . . . .
C17 C 0.6367(2) 0.73433(18) 0.52269(16) 0.0279(7) Uani 1 1 d . . . . .
H17 H 0.676274 0.694741 0.549512 0.033 Uiso 1 1 calc R U . . .
C24 C 0.51028(19) 0.72280(17) 0.70063(15) 0.0236(6) Uani 1 1 d . . . . .
F6 F -0.0352(2) 0.69893(17) 0.75505(14) 0.1055(13) Uani 1 1 d . . . . .
C45 C -0.1132(2) 0.4860(2) 0.37231(16) 0.0317(7) Uani 1 1 d . . . . .
H45A H -0.154177 0.512781 0.331883 0.048 Uiso 1 1 calc R U . . .
H45B H -0.145511 0.460499 0.402021 0.048 Uiso 1 1 calc R U . . .
H45C H -0.080298 0.443419 0.355662 0.048 Uiso 1 1 calc R U . . .
C1 C 0.33482(19) 0.89141(18) 0.44593(15) 0.0245(6) Uani 1 1 d . . . . .
C20 C 0.6470(2) 0.77326(18) 0.68586(16) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.684477 0.780618 0.656832 0.033 Uiso 1 1 calc R U . . .
C51 C 0.1322(2) 0.77160(19) 0.58557(16) 0.0303(7) Uani 1 1 d . . . . .
H51A H 0.186991 0.768292 0.624498 0.036 Uiso 1 1 calc R U . . .
H51B H 0.083554 0.758334 0.605266 0.036 Uiso 1 1 calc R U . . .
C52 C 0.1210(2) 0.8591(2) 0.55844(18) 0.0320(7) Uani 1 1 d . . . . .
C46 C -0.0806(2) 0.60785(19) 0.45570(16) 0.0274(7) Uani 1 1 d . . . . .
C6 C 0.3301(2) 0.97687(19) 0.45070(17) 0.0307(7) Uani 1 1 d . . . . .
H6 H 0.360305 1.003897 0.493197 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6559(2) 0.7763(2) 0.46823(17) 0.0334(7) Uani 1 1 d . . . . .
H16 H 0.709655 0.766474 0.458211 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5972(2) 0.8323(2) 0.42843(17) 0.0325(7) Uani 1 1 d . . . . .
H15 H 0.610369 0.860485 0.390727 0.039 Uiso 1 1 calc R U . . .
F5 F -0.1618(2) 0.7289(2) 0.60524(16) 0.1203(15) Uani 1 1 d . . . . .
C32 C 0.3879(2) 0.50877(18) 0.62401(17) 0.0307(7) Uani 1 1 d . . . . .
H32 H 0.347377 0.527920 0.581988 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3557(2) 0.92398(18) 0.61891(16) 0.0294(7) Uani 1 1 d . . . . .
H8 H 0.298367 0.904009 0.597810 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5382(2) 0.7490(2) 0.77095(16) 0.0319(7) Uani 1 1 d . . . . .
H23 H 0.502024 0.740139 0.800795 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2319(2) 0.5193(2) 0.39644(17) 0.0323(7) Uani 1 1 d . . . . .
H40 H 0.174768 0.497341 0.378683 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4866(2) 0.5358(2) 0.73718(17) 0.0365(8) Uani 1 1 d . . . . .
H36 H 0.514814 0.573449 0.773219 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3337(2) 0.78243(19) 0.73941(17) 0.0328(7) Uani 1 1 d . . . . .
H26 H 0.372161 0.822731 0.730092 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5219(2) 0.98270(19) 0.68008(17) 0.0334(8) Uani 1 1 d . . . . .
H11 H 0.579115 1.002995 0.701038 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6180(2) 0.7877(2) 0.79711(17) 0.0361(8) Uani 1 1 d . . . . .
H22 H 0.635778 0.805962 0.844608 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2818(2) 1.0231(2) 0.39400(18) 0.0373(8) Uani 1 1 d . . . . .
H5 H 0.278516 1.081458 0.398121 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6720(2) 0.80012(19) 0.75511(17) 0.0335(8) Uani 1 1 d . . . . .
H21 H 0.726436 0.827143 0.773584 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2896(2) 0.8534(2) 0.38298(17) 0.0367(8) Uani 1 1 d . . . . .
H2 H 0.290748 0.794941 0.379003 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3933(2) 0.5846(2) 0.44834(18) 0.0344(8) Uani 1 1 d . . . . .
H37 H 0.449980 0.607426 0.466567 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2388(2) 0.9850(2) 0.33194(18) 0.0404(9) Uani 1 1 d . . . . .
H4 H 0.206217 1.016829 0.293071 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3708(2) 0.97720(19) 0.67572(17) 0.0353(8) Uani 1 1 d . . . . .
H9 H 0.324134 0.993640 0.693440 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4055(2) 0.42471(19) 0.63278(19) 0.0368(8) Uani 1 1 d . . . . .
H33 H 0.377399 0.386787 0.596894 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4547(2) 1.00643(19) 0.70666(17) 0.0360(8) Uani 1 1 d . . . . .
H10 H 0.465741 1.042594 0.745949 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3825(2) 0.5201(2) 0.40175(19) 0.0388(8) Uani 1 1 d . . . . .
H38 H 0.430328 0.498944 0.387729 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3005(2) 0.4869(2) 0.37598(19) 0.0387(8) Uani 1 1 d . . . . .
H39 H 0.291062 0.441726 0.344121 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5034(2) 0.4518(2) 0.7462(2) 0.0447(10) Uani 1 1 d . . . . .
H35 H 0.542400 0.432101 0.788780 0.054 Uiso 1 1 calc R U . . .
C47 C -0.1734(2) 0.6073(2) 0.45848(18) 0.0352(8) Uani 1 1 d . . . . .
H47A H -0.180549 0.648490 0.492574 0.053 Uiso 1 1 calc R U . . .
H47B H -0.187763 0.552352 0.472809 0.053 Uiso 1 1 calc R U . . .
H47C H -0.212365 0.620526 0.411878 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2832(2) 0.6436(2) 0.73418(19) 0.0395(8) Uani 1 1 d . . . . .
H30 H 0.286563 0.587189 0.721891 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4639(2) 0.3967(2) 0.6939(2) 0.0412(9) Uani 1 1 d . . . . .
H34 H 0.476888 0.339398 0.699841 0.049 Uiso 1 1 calc R U . . .
C57 C 0.1201(2) 0.8803(2) 0.4911(2) 0.0418(9) Uani 1 1 d . . . . .
H57 H 0.122790 0.838365 0.458236 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2731(2) 0.8056(2) 0.77310(17) 0.0386(8) Uani 1 1 d . . . . .
H27 H 0.270165 0.861653 0.786530 0.046 Uiso 1 1 calc R U . . .
C53 C 0.1166(3) 0.9210(2) 0.6060(2) 0.0516(11) Uani 1 1 d . . . . .
H53 H 0.116101 0.906998 0.652407 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2167(3) 0.7485(2) 0.7875(2) 0.0482(10) Uani 1 1 d . . . . .
H28 H 0.175161 0.764569 0.810930 0.058 Uiso 1 1 calc R U . . .
F4 F -0.1695(3) 0.6565(2) 0.6965(2) 0.1497(19) Uani 1 1 d . . . . .
C3 C 0.2430(3) 0.9002(2) 0.32623(18) 0.0463(10) Uani 1 1 d . . . . .
H3 H 0.213732 0.873843 0.283164 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2219(3) 0.6677(2) 0.7673(2) 0.0542(11) Uani 1 1 d . . . . .
H29 H 0.182739 0.627858 0.776163 0.065 Uiso 1 1 calc R U . . .
C56 C 0.1154(3) 0.9630(3) 0.4709(3) 0.0614(12) Uani 1 1 d . . . . .
H56 H 0.114550 0.977432 0.424323 0.074 Uiso 1 1 calc R U . . .
C54 C 0.1128(3) 1.0031(3) 0.5856(3) 0.0712(15) Uani 1 1 d . . . . .
H54 H 0.110732 1.045306 0.618412 0.085 Uiso 1 1 calc R U . . .
C55 C 0.1119(3) 1.0238(3) 0.5185(4) 0.0751(16) Uani 1 1 d . . . . .
H55 H 0.108987 1.080269 0.504728 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2501(8) . ?
Cu1 P1 2.2772(8) . ?
Cu1 N1 2.183(2) . ?
Cu1 C50 1.945(3) . ?
P2 C13 1.835(3) . ?
P2 C7 1.825(3) . ?
P2 C1 1.827(3) . ?
P1 C25 1.824(3) . ?
P1 C31 1.827(3) . ?
P1 C24 1.824(3) . ?
P3 F3 1.598(2) . ?
P3 F1 1.589(2) . ?
P3 F2 1.572(3) . ?
P3 F6 1.555(3) . ?
P3 F5 1.564(3) . ?
P3 F4 1.550(3) . ?
O1 C18 1.399(3) . ?
O1 C19 1.398(3) . ?
N2 C41 1.419(4) . ?
N2 C42 1.418(4) . ?
N2 C50 1.385(3) . ?
N3 C49 1.399(3) . ?
N3 C50 1.340(4) . ?
N3 C51 1.466(4) . ?
N1 C41 1.338(4) . ?
N1 C37 1.342(4) . ?
C41 C40 1.386(4) . ?
C13 C18 1.400(4) . ?
C13 C14 1.397(4) . ?
C42 C49 1.395(4) . ?
C42 C43 1.389(4) . ?
C49 C48 1.382(4) . ?
C7 C12 1.390(4) . ?
C7 C8 1.386(4) . ?
C25 C26 1.398(4) . ?
C25 C30 1.385(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C18 C17 1.384(4) . ?
C31 C32 1.381(4) . ?
C31 C36 1.392(4) . ?
C19 C24 1.388(4) . ?
C19 C20 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(4) . ?
C48 H48 0.9500 . ?
C48 C46 1.389(4) . ?
C44 C45 1.515(4) . ?
C44 C46 1.414(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(4) . ?
C24 C23 1.403(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1 C6 1.389(4) . ?
C1 C2 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.506(4) . ?
C52 C57 1.376(5) . ?
C52 C53 1.393(5) . ?
C46 C47 1.501(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C21 H21 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(5) . ?
C10 H10 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.374(5) . ?
C39 H39 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.378(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.383(5) . ?
C34 H34 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(5) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.375(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(7) . ?
C55 H55 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
P2 Cu1 P1 109.05(3) . . ?
N1 Cu1 P2 108.77(7) . . ?
N1 Cu1 P1 113.91(7) . . ?
C50 Cu1 P2 126.96(9) . . ?
C50 Cu1 P1 115.14(9) . . ?
C50 Cu1 N1 78.78(11) . . ?
C13 P2 Cu1 114.96(9) . . ?
C7 P2 Cu1 110.47(10) . . ?
C7 P2 C13 104.56(13) . . ?
C7 P2 C1 102.35(13) . . ?
C1 P2 Cu1 119.79(10) . . ?
C1 P2 C13 102.99(14) . . ?
C25 P1 Cu1 109.68(9) . . ?
C25 P1 C31 103.97(14) . . ?
C25 P1 C24 104.15(14) . . ?
C31 P1 Cu1 116.91(10) . . ?
C24 P1 Cu1 117.99(10) . . ?
C24 P1 C31 102.55(13) . . ?
F1 P3 F3 179.03(16) . . ?
F2 P3 F3 90.46(15) . . ?
F2 P3 F1 89.14(14) . . ?
F6 P3 F3 90.76(15) . . ?
F6 P3 F1 90.11(15) . . ?
F6 P3 F2 89.4(2) . . ?
F6 P3 F5 178.2(2) . . ?
F5 P3 F3 88.39(15) . . ?
F5 P3 F1 90.72(16) . . ?
F5 P3 F2 89.1(2) . . ?
F4 P3 F3 89.87(17) . . ?
F4 P3 F1 90.51(17) . . ?
F4 P3 F2 178.4(2) . . ?
F4 P3 F6 92.3(2) . . ?
F4 P3 F5 89.3(2) . . ?
C19 O1 C18 118.5(2) . . ?
C42 N2 C41 130.3(2) . . ?
C50 N2 C41 119.0(2) . . ?
C50 N2 C42 110.7(2) . . ?
C49 N3 C51 124.3(3) . . ?
C50 N3 C49 112.1(2) . . ?
C50 N3 C51 123.6(2) . . ?
C41 N1 Cu1 112.6(2) . . ?
C41 N1 C37 117.9(3) . . ?
C37 N1 Cu1 129.4(2) . . ?
N1 C41 N2 113.6(2) . . ?
N1 C41 C40 122.3(3) . . ?
C40 C41 N2 124.0(3) . . ?
C18 C13 P2 120.7(2) . . ?
C14 C13 P2 122.2(2) . . ?
C14 C13 C18 117.0(3) . . ?
C49 C42 N2 105.1(2) . . ?
C43 C42 N2 135.6(3) . . ?
C43 C42 C49 119.2(3) . . ?
C42 C49 N3 106.8(3) . . ?
C48 C49 N3 130.5(3) . . ?
C48 C49 C42 122.7(3) . . ?
C12 C7 P2 124.2(2) . . ?
C8 C7 P2 116.8(2) . . ?
C8 C7 C12 119.0(3) . . ?
N2 C50 Cu1 115.9(2) . . ?
N3 C50 Cu1 138.7(2) . . ?
N3 C50 N2 105.4(2) . . ?
C26 C25 P1 120.2(2) . . ?
C30 C25 P1 121.3(2) . . ?
C30 C25 C26 117.6(3) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43 120.5 . . ?
O1 C18 C13 119.0(3) . . ?
C17 C18 O1 118.9(3) . . ?
C17 C18 C13 122.0(3) . . ?
C32 C31 P1 118.9(2) . . ?
C32 C31 C36 118.8(3) . . ?
C36 C31 P1 122.3(2) . . ?
C24 C19 O1 116.0(2) . . ?
C20 C19 O1 121.7(3) . . ?
C20 C19 C24 122.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C49 C48 H48 120.9 . . ?
C49 C48 C46 118.1(3) . . ?
C46 C48 H48 120.9 . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 C46 121.0(3) . . ?
C46 C44 C45 119.5(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C19 C24 P1 118.4(2) . . ?
C19 C24 C23 117.5(3) . . ?
C23 C24 P1 124.1(2) . . ?
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 . . ?
C6 C1 P2 123.0(2) . . ?
C6 C1 C2 118.4(3) . . ?
C2 C1 P2 118.6(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
N3 C51 H51A 108.5 . . ?
N3 C51 H51B 108.5 . . ?
N3 C51 C52 114.9(3) . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C57 C52 C51 123.3(3) . . ?
C57 C52 C53 119.4(3) . . ?
C53 C52 C51 117.3(3) . . ?
C48 C46 C44 119.8(3) . . ?
C48 C46 C47 118.9(3) . . ?
C44 C46 C47 121.3(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C41 C40 H40 120.8 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 H40 120.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
N1 C37 H37 118.3 . . ?
N1 C37 C38 123.4(3) . . ?
C38 C37 H37 118.3 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C37 C38 H38 121.0 . . ?
C37 C38 C39 118.1(3) . . ?
C39 C38 H38 121.0 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C52 C57 H57 119.9 . . ?
C52 C57 C56 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 H53 120.0 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.5 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C13 C18 -39.1(2) . . . . ?
Cu1 P2 C13 C14 138.9(2) . . . . ?
Cu1 P2 C7 C12 123.3(2) . . . . ?
Cu1 P2 C7 C8 -55.4(2) . . . . ?
Cu1 P2 C1 C6 132.1(2) . . . . ?
Cu1 P2 C1 C2 -46.3(3) . . . . ?
Cu1 P1 C25 C26 -75.9(2) . . . . ?
Cu1 P1 C25 C30 92.6(3) . . . . ?
Cu1 P1 C31 C32 -12.3(3) . . . . ?
Cu1 P1 C31 C36 167.1(3) . . . . ?
Cu1 P1 C24 C19 -39.9(3) . . . . ?
Cu1 P1 C24 C23 139.1(2) . . . . ?
Cu1 N1 C41 N2 3.2(3) . . . . ?
Cu1 N1 C41 C40 -175.7(2) . . . . ?
Cu1 N1 C37 C38 175.2(3) . . . . ?
P2 C13 C18 O1 2.2(3) . . . . ?
P2 C13 C18 C17 178.8(2) . . . . ?
P2 C13 C14 C15 -179.5(2) . . . . ?
P2 C7 C12 C11 -177.9(2) . . . . ?
P2 C7 C8 C9 178.1(2) . . . . ?
P2 C1 C6 C5 -178.6(3) . . . . ?
P2 C1 C2 C3 180.0(3) . . . . ?
P1 C25 C26 C27 168.1(3) . . . . ?
P1 C25 C30 C29 -167.2(3) . . . . ?
P1 C31 C32 C33 178.4(3) . . . . ?
P1 C31 C36 C35 -179.1(3) . . . . ?
P1 C24 C23 C22 -177.5(2) . . . . ?
O1 C18 C17 C16 177.3(3) . . . . ?
O1 C19 C24 P1 -3.4(3) . . . . ?
O1 C19 C24 C23 177.6(2) . . . . ?
O1 C19 C20 C21 -178.8(3) . . . . ?
N2 C41 C40 C39 -178.7(3) . . . . ?
N2 C42 C49 N3 -0.9(3) . . . . ?
N2 C42 C49 C48 -178.3(3) . . . . ?
N2 C42 C43 C44 176.6(3) . . . . ?
N3 C49 C48 C46 -175.4(3) . . . . ?
N3 C51 C52 C57 -4.9(5) . . . . ?
N3 C51 C52 C53 179.0(3) . . . . ?
N1 C41 C40 C39 0.1(5) . . . . ?
N1 C37 C38 C39 -0.5(6) . . . . ?
C41 N2 C42 C49 -179.4(3) . . . . ?
C41 N2 C42 C43 3.9(5) . . . . ?
C41 N2 C50 Cu1 -2.1(3) . . . . ?
C41 N2 C50 N3 179.9(2) . . . . ?
C41 N1 C37 C38 0.0(5) . . . . ?
C41 C40 C39 C38 -0.6(5) . . . . ?
C13 P2 C7 C12 -0.9(3) . . . . ?
C13 P2 C7 C8 -179.6(2) . . . . ?
C13 P2 C1 C6 -98.8(3) . . . . ?
C13 P2 C1 C2 82.8(3) . . . . ?
C13 C18 C17 C16 0.8(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C42 N2 C41 N1 179.1(3) . . . . ?
C42 N2 C41 C40 -2.0(5) . . . . ?
C42 N2 C50 Cu1 177.82(18) . . . . ?
C42 N2 C50 N3 -0.2(3) . . . . ?
C42 C49 C48 C46 1.2(4) . . . . ?
C42 C43 C44 C45 -178.2(3) . . . . ?
C42 C43 C44 C46 0.0(4) . . . . ?
C49 N3 C50 Cu1 -177.7(2) . . . . ?
C49 N3 C50 N2 -0.4(3) . . . . ?
C49 N3 C51 C52 -95.6(4) . . . . ?
C49 C42 C43 C44 0.3(4) . . . . ?
C49 C48 C46 C44 -0.9(4) . . . . ?
C49 C48 C46 C47 177.5(3) . . . . ?
C7 P2 C13 C18 82.2(2) . . . . ?
C7 P2 C13 C14 -99.8(3) . . . . ?
C7 P2 C1 C6 9.5(3) . . . . ?
C7 P2 C1 C2 -168.8(3) . . . . ?
C7 C12 C11 C10 -0.2(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C50 N2 C41 N1 -1.0(4) . . . . ?
C50 N2 C41 C40 177.9(3) . . . . ?
C50 N2 C42 C49 0.7(3) . . . . ?
C50 N2 C42 C43 -176.0(3) . . . . ?
C50 N3 C49 C42 0.9(3) . . . . ?
C50 N3 C49 C48 177.9(3) . . . . ?
C50 N3 C51 C52 88.0(3) . . . . ?
C25 P1 C31 C32 108.7(3) . . . . ?
C25 P1 C31 C36 -71.8(3) . . . . ?
C25 P1 C24 C19 -161.7(2) . . . . ?
C25 P1 C24 C23 17.3(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C25 C30 C29 C28 -1.8(6) . . . . ?
C43 C42 C49 N3 176.4(2) . . . . ?
C43 C42 C49 C48 -0.9(4) . . . . ?
C43 C44 C46 C48 0.4(4) . . . . ?
C43 C44 C46 C47 -178.0(3) . . . . ?
C18 O1 C19 C24 144.5(3) . . . . ?
C18 O1 C19 C20 -37.3(4) . . . . ?
C18 C13 C14 C15 -1.5(4) . . . . ?
C18 C17 C16 C15 -1.5(5) . . . . ?
C31 P1 C25 C26 158.3(2) . . . . ?
C31 P1 C25 C30 -33.2(3) . . . . ?
C31 P1 C24 C19 90.2(2) . . . . ?
C31 P1 C24 C23 -90.8(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C31 C36 C35 C34 1.0(6) . . . . ?
C19 O1 C18 C13 -94.5(3) . . . . ?
C19 O1 C18 C17 88.8(3) . . . . ?
C19 C24 C23 C22 1.5(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C14 C13 C18 O1 -175.8(2) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C12 C11 C10 C9 -0.4(5) . . . . ?
C17 C16 C15 C14 0.7(5) . . . . ?
C24 P1 C25 C26 51.2(3) . . . . ?
C24 P1 C25 C30 -140.2(3) . . . . ?
C24 P1 C31 C32 -143.0(3) . . . . ?
C24 P1 C31 C36 36.4(3) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C24 C23 C22 C21 -1.0(5) . . . . ?
C45 C44 C46 C48 178.5(3) . . . . ?
C45 C44 C46 C47 0.2(4) . . . . ?
C1 P2 C13 C18 -171.1(2) . . . . ?
C1 P2 C13 C14 6.8(3) . . . . ?
C1 P2 C7 C12 -108.1(3) . . . . ?
C1 P2 C7 C8 73.3(2) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C20 C19 C24 P1 178.4(2) . . . . ?
C20 C19 C24 C23 -0.7(4) . . . . ?
C51 N3 C49 C42 -175.9(3) . . . . ?
C51 N3 C49 C48 1.1(5) . . . . ?
C51 N3 C50 Cu1 -1.0(5) . . . . ?
C51 N3 C50 N2 176.4(2) . . . . ?
C51 C52 C57 C56 -175.7(3) . . . . ?
C51 C52 C53 C54 175.2(4) . . . . ?
C52 C57 C56 C55 0.3(6) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C23 C22 C21 C20 -0.5(5) . . . . ?
C36 C31 C32 C33 -1.1(5) . . . . ?
C36 C35 C34 C33 -1.7(6) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C5 C4 C3 C2 0.7(6) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C37 N1 C41 N2 179.1(3) . . . . ?
C37 N1 C41 C40 0.2(4) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C57 C52 C53 C54 -1.1(6) . . . . ?
C57 C56 C55 C54 -0.3(7) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C53 C52 C57 C56 0.4(5) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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