# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_li-cz-s1-i
_database_code_depnum_ccdc_archive 'CCDC 2282048'
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H58 Cu I N3 P3'
_chemical_formula_sum            'C79 H58 Cu I N3 P3'
_chemical_formula_weight         1332.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.79570(10)
_cell_length_b                   13.57050(10)
_cell_length_c                   38.2006(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3610(10)
_cell_angle_gamma                90
_cell_volume                     7107.68(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34459
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5230
_cell_measurement_theta_min      3.2620
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    4.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.826
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -38.00   0.50    0.43    --  -86.25  91.00 -61.00   82
  2  ω    -76.00   9.00   0.50    0.11    --  -47.70  91.00 -61.00  170
  3  ω    100.00 178.00   0.50    0.43    --  106.49  30.00-120.00  156
  4  ω    101.00 178.00   0.50    0.43    --  106.49  91.00 -61.00  154
  5  ω     95.00 156.00   0.50    0.43    --  106.49  30.00  30.00  122
  6  ω    -51.00 -26.00   0.50    0.43    --  -86.25  45.00 120.00   50
  7  ω    -27.00  22.00   0.50    0.11    --  -47.70  19.00-150.00   98
  8  ω   -138.00-100.00   0.50    0.43    --  -86.25 -30.00-150.00   76
  9  ω   -118.00 -86.00   0.50    0.11    --  -47.70-125.00 -90.00   64
 10  ω   -140.00-113.00   0.50    0.43    --  -86.25 -91.00-174.00   54
 11  ω   -119.00 -79.00   0.50    0.11    --  -47.70-125.00 -60.00   80
 12  ω   -118.00 -73.00   0.50    0.11    --  -47.70-125.00 -30.00   90
 13  ω   -117.00 -73.00   0.50    0.11    --  -47.70-125.00  60.00   88
 14  ω     38.00 106.00   0.50    0.43    --  106.49 -77.00-120.00  136
 15  ω     52.00  92.00   0.50    0.43    --  106.49 -77.00-150.00   80
 16  ω     34.00  71.00   0.50    0.43    --  106.49 -61.00 -60.00   74
 17  ω     34.00  59.00   0.50    0.43    --  106.49 -61.00 -30.00   50
 18  ω     34.00  66.00   0.50    0.43    --  106.49 -61.00  30.00   64
 19  ω     44.00  71.00   0.50    0.43    --  106.49 -61.00  60.00   54
 20  ω     37.00  67.00   0.50    0.43    --  106.49 -61.00  90.00   60
 21  ω     60.00 101.00   0.50    0.43    --  106.49-125.00  30.00   82
 22  ω    -16.00  29.00   0.50    0.11    --   47.70 -91.00-174.00   90
 23  ω     34.00  71.00   0.50    0.43    --  106.49-125.00-180.00   74
 24  ω     63.00 101.00   0.50    0.43    --  106.49 -91.00-174.00   76
 25  ω     34.00  97.00   0.50    0.43    --  106.49 -94.00-150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286647000
_diffrn_orient_matrix_UB_12      0.0492482000
_diffrn_orient_matrix_UB_13      -0.0336996000
_diffrn_orient_matrix_UB_21      -0.0598187000
_diffrn_orient_matrix_UB_22      0.0918360000
_diffrn_orient_matrix_UB_23      0.0076389000
_diffrn_orient_matrix_UB_31      0.0906559000
_diffrn_orient_matrix_UB_32      0.0450730000
_diffrn_orient_matrix_UB_33      0.0212868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13252
_reflns_number_total             14432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.000074(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14432
_refine_ls_number_restraints     768
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+11.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1121
_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. Rigid bond restraints
 N3, C67A, C77A, C37, C73A, C39, C65A, C65, C69A, C19, C75A, C33, N3A, C73,
 C33A, C67, C17A, C75, C35A, C17, C37A, C77, C19A, C69, C39A, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim C67A \\sim C77A \\sim C37 \\sim C73A \\sim C39 \\sim C65A \\sim C65
\\sim C69A \\sim C19 \\sim C75A \\sim C33 \\sim N3A \\sim C73 \\sim C33A \\sim
C67 \\sim C17A \\sim C75 \\sim C35A \\sim C17 \\sim C37A \\sim C77 \\sim C19A
\\sim C69 \\sim C39A \\sim C35: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 N3, C37, C39, C65, C19, C33, C73, C67, C75, C17, C77, C69, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N3A, C37A, C39A, C65A, C19A, C33A, C73A, C67A, C75A, C17A, C77A, C69A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(N3A)=Sof(C65A)=Sof(H65A)=Sof(C33A)=Sof(H33A)=Sof(C67A)=Sof(H67A)=
 Sof(C17A)=Sof(H17A)=Sof(C69A)=Sof(C35A)=Sof(C73A)=Sof(H73A)=Sof(C37A)=
 Sof(C75A)=Sof(C19A)=Sof(H19A)=Sof(C77A)=Sof(H77A)=Sof(C39A)=Sof(H39A)=1-FVAR(1)
 Sof(N3)=Sof(C65)=Sof(H65)=Sof(C33)=Sof(H33)=Sof(C67)=Sof(H67)=Sof(C17)=
 Sof(H17)=Sof(C69)=Sof(C35)=Sof(C73)=Sof(H73)=Sof(C37)=Sof(C75)=Sof(C19)=
 Sof(H19)=Sof(C77)=Sof(H77)=Sof(C39)=Sof(H39)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C20(H20), C22(H22), C24(H24), C28(H28), C34(H34), C38(H38),
 C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C56(H56), C62(H62),
  C68(H68), C70(H70), C72(H72), C74(H74), C76(H76), C78(H78), C79(H79), C5(H5),
 C41(H41), C21(H21), C43(H43), C11(H11), C23(H23), C47(H47), C3(H3), C25(H25),
 C51(H51), C13(H13), C53(H53), C55(H55), C7(H7), C57(H57), C29(H29), C59(H59),
 C15(H15), C61(H61), C31(H31), C63(H63), C2(H2), C65(H65), C33(H33), C67(H67),
 C17(H17), C71(H71), C9(H9), C73(H73), C19(H19), C77(H77), C39(H39), C65A(H65A),
  C33A(H33A), C67A(H67A), C17A(H17A), C73A(H73A), C19A(H19A), C77A(H77A),
 C39A(H39A)
6.b Fitted hexagon refined as free rotating group:
 C65(C33,C67,C17,C69,C35), C73(C37,C75,C19,C77,C39), C65A(C33A,C67A,C17A,C69A,
 C35A), C73A(C37A,C75A,C19A,C77A,C39A)
6.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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
I1 I 0.75960(2) 0.24146(2) 0.62249(2) 0.03009(7) Uani 1 1 d . . . . .
Cu1 Cu 0.63080(3) 0.16801(3) 0.66015(2) 0.02114(9) Uani 1 1 d . . . . .
P2 P 0.51679(5) 0.28785(5) 0.66328(2) 0.01958(13) Uani 1 1 d . . . . .
P3 P 0.51667(5) 0.07739(5) 0.62589(2) 0.02092(14) Uani 1 1 d . . . . .
P1 P 0.71223(5) 0.07498(5) 0.70323(2) 0.02273(14) Uani 1 1 d . . . . .
N2 N 0.21835(18) 0.3849(2) 0.57276(6) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.52522(19) -0.0101(2) 0.83362(6) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.3519(2) 0.3284(2) 0.61420(7) 0.0235(5) Uani 1 1 d . . . . .
H1 H 0.346647 0.387999 0.626897 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5209(2) 0.0409(2) 0.77665(7) 0.0248(6) Uani 1 1 d . . . . .
C6 C 0.42285(19) 0.2597(2) 0.62661(7) 0.0203(5) Uani 1 1 d . . . . .
C8 C 0.8355(2) 0.1204(2) 0.71733(7) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.7376(2) -0.0476(2) 0.68608(8) 0.0276(6) Uani 1 1 d . . . . .
C12 C 0.6819(2) -0.0056(2) 0.80582(7) 0.0262(6) Uani 1 1 d . . . . .
H12 H 0.722299 -0.028232 0.825966 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2887(2) 0.3121(2) 0.58371(7) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.4565(2) 0.2977(2) 0.70323(7) 0.0234(5) Uani 1 1 d . . . . .
C18 C 0.4442(2) -0.0010(2) 0.65168(8) 0.0265(6) Uani 1 1 d . . . . .
C20 C 0.5617(2) 0.0611(2) 0.74540(7) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.521389 0.082577 0.725053 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7205(2) 0.0162(2) 0.77489(8) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.788633 0.008705 0.773981 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5314(2) 0.4922(2) 0.67871(8) 0.0308(6) Uani 1 1 d . . . . .
H24 H 0.512761 0.476505 0.701257 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6613(2) 0.0496(2) 0.74439(7) 0.0245(6) Uani 1 1 d . . . . .
C28 C 0.5177(2) 0.2931(2) 0.73513(7) 0.0256(6) Uani 1 1 d . . . . .
H28 H 0.584878 0.277820 0.735009 0.031 Uiso 1 1 calc R U . . .
C30 C 0.42768(18) 0.1700(2) 0.60840(7) 0.0217(5) Uani 1 1 d . . . . .
C32 C 0.5351(2) 0.0003(2) 0.58788(8) 0.0267(6) Uani 1 1 d . . . . .
C34 C 0.8486(2) 0.2221(2) 0.72163(8) 0.0278(6) Uani 1 1 d . . . . .
H34 H 0.794171 0.265071 0.717490 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5814(2) 0.0067(2) 0.80658(7) 0.0259(6) Uani 1 1 d . . . . .
C38 C 1.0083(2) 0.0971(2) 0.73304(8) 0.0329(7) Uani 1 1 d . . . . .
H38 H 1.062947 0.054245 0.736905 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4802(2) 0.3108(2) 0.76695(8) 0.0295(6) Uani 1 1 d . . . . .
H40 H 0.521704 0.307833 0.788496 0.035 Uiso 1 1 calc R U . . .
C42 C 0.53971(19) 0.4178(2) 0.65416(7) 0.0235(5) Uani 1 1 d . . . . .
C44 C 0.9159(2) 0.0587(2) 0.72309(8) 0.0295(6) Uani 1 1 d . . . . .
H44 H 0.907717 -0.010420 0.720208 0.035 Uiso 1 1 calc R U . . .
C46 C 1.0206(2) 0.1978(2) 0.73732(8) 0.0329(7) Uani 1 1 d . . . . .
H46 H 1.083802 0.224133 0.743954 0.039 Uiso 1 1 calc R U . . .
C48 C 0.7317(2) -0.1338(2) 0.70513(9) 0.0338(7) Uani 1 1 d . . . . .
H48 H 0.713472 -0.130883 0.728363 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1189(2) 0.3702(3) 0.56269(7) 0.0338(7) Uani 1 1 d . . . . .
C52 C 0.3664(2) 0.1550(2) 0.57730(8) 0.0282(6) Uani 1 1 d . . . . .
H52 H 0.371147 0.095138 0.564722 0.034 Uiso 1 1 calc R U . . .
C54 C 0.5681(2) 0.4432(2) 0.62133(9) 0.0338(7) Uani 1 1 d . . . . .
H54 H 0.576083 0.393264 0.604475 0.041 Uiso 1 1 calc R U . . .
C56 C 0.4839(2) -0.0919(2) 0.66314(8) 0.0314(6) Uani 1 1 d . . . . .
H56 H 0.545187 -0.112047 0.656458 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4236(2) 0.0476(2) 0.78706(8) 0.0288(6) Uani 1 1 d . . . . .
C60 C 0.2987(2) 0.2253(3) 0.56422(8) 0.0321(7) Uani 1 1 d . . . . .
C62 C 0.0641(2) 0.2847(3) 0.56377(8) 0.0382(8) Uani 1 1 d . . . . .
H62 H 0.092915 0.223609 0.571278 0.046 Uiso 1 1 calc R U . . .
C64 C 0.0776(2) 0.4616(3) 0.55194(8) 0.0407(8) Uani 1 1 d . . . . .
C66 C 0.2398(3) 0.4854(3) 0.56918(9) 0.0393(8) Uani 1 1 d . . . . .
C68 C 0.5504(3) 0.5894(3) 0.67032(10) 0.0411(8) Uani 1 1 d . . . . .
H68 H 0.545957 0.639441 0.687469 0.049 Uiso 1 1 calc R U . . .
C70 C 0.3824(2) 0.3328(3) 0.76703(8) 0.0352(7) Uani 1 1 d . . . . .
H70 H 0.356857 0.345430 0.788686 0.042 Uiso 1 1 calc R U . . .
C72 C 0.7622(3) -0.0529(3) 0.65167(10) 0.0388(7) Uani 1 1 d . . . . .
H72 H 0.766323 0.005689 0.638281 0.047 Uiso 1 1 calc R U . . .
C74 C 0.2544(2) 0.0828(3) 0.78999(10) 0.0402(8) Uani 1 1 d . . . . .
H74 H 0.193682 0.107197 0.779277 0.048 Uiso 1 1 calc R U . . .
C76 C 0.3558(2) 0.0289(3) 0.66245(10) 0.0409(8) Uani 1 1 d . . . . .
H76 H 0.328324 0.090578 0.654921 0.049 Uiso 1 1 calc R U . . .
C78 C 0.6138(2) 0.0234(3) 0.56937(10) 0.0421(8) Uani 1 1 d . . . . .
H78 H 0.655397 0.076861 0.576989 0.051 Uiso 1 1 calc R U . . .
C79 C 0.4751(3) -0.0776(3) 0.57654(9) 0.0385(7) Uani 1 1 d . . . . .
H79 H 0.420262 -0.093230 0.588508 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3576(2) 0.3183(2) 0.70385(8) 0.0306(6) Uani 1 1 d . . . . .
H5 H 0.315231 0.319942 0.682492 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3491(2) 0.0142(3) 0.84147(9) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.354055 -0.009477 0.865002 0.047 Uiso 1 1 calc R U . . .
N3 N 0.2509(4) 0.2226(4) 0.52881(13) 0.0265(10) Uani 0.612(3) 1 d . U P A 1
C21 C 0.3340(2) 0.0818(2) 0.77078(9) 0.0340(7) Uani 1 1 d . . . . .
H21 H 0.327852 0.103896 0.747040 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5755(3) 0.6145(3) 0.63776(10) 0.0436(8) Uani 1 1 d . . . . .
H43 H 0.586576 0.681437 0.632084 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5845(3) 0.5407(3) 0.61323(10) 0.0430(8) Uani 1 1 d . . . . .
H11 H 0.602070 0.557213 0.590608 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4300(2) 0.0156(2) 0.82222(8) 0.0312(6) Uani 1 1 d . . . . .
C23 C 0.3213(2) 0.3365(3) 0.73559(9) 0.0370(7) Uani 1 1 d . . . . .
H23 H 0.254124 0.351577 0.735877 0.044 Uiso 1 1 calc R U . . .
C47 C -0.0234(3) 0.4655(4) 0.54096(9) 0.0513(11) Uani 1 1 d . . . . .
H47 H -0.053174 0.525753 0.532972 0.062 Uiso 1 1 calc R U . . .
C3 C -0.0350(3) 0.2933(4) 0.55332(10) 0.0490(10) Uani 1 1 d . . . . .
H3 H -0.075286 0.236675 0.553922 0.059 Uiso 1 1 calc R U . . .
C49 C 0.1535(3) 0.5340(3) 0.55560(10) 0.0474(9) Uani 1 1 d . . . . .
C25 C -0.0771(3) 0.3827(4) 0.54194(9) 0.0539(12) Uani 1 1 d . . . . .
H25 H -0.145228 0.385443 0.534721 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2612(2) 0.0490(3) 0.82452(10) 0.0424(8) Uani 1 1 d . . . . .
H51 H 0.204962 0.049732 0.836781 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4344(3) -0.1522(3) 0.68408(10) 0.0444(8) Uani 1 1 d . . . . .
H13 H 0.460780 -0.214488 0.691338 0.053 Uiso 1 1 calc R U . . .
C53 C 0.7521(3) -0.2244(2) 0.69074(10) 0.0406(8) Uani 1 1 d . . . . .
H53 H 0.749289 -0.282959 0.704229 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5595(3) -0.0366(3) 0.86975(8) 0.0380(7) Uani 1 1 d . . . . .
H27A H 0.623895 -0.067446 0.870539 0.057 Uiso 1 1 calc R U . . .
H27B H 0.513563 -0.082960 0.878635 0.057 Uiso 1 1 calc R U . . .
H27C H 0.564052 0.022832 0.884428 0.057 Uiso 1 1 calc R U . . .
C55 C 0.9405(2) 0.2607(2) 0.73189(9) 0.0341(7) Uani 1 1 d . . . . .
H55 H 0.948735 0.329704 0.735212 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3278(3) 0.5336(3) 0.57552(12) 0.0545(11) Uani 1 1 d . . . . .
H7 H 0.385462 0.499472 0.584435 0.065 Uiso 1 1 calc R U . . .
C57 C 0.7767(3) -0.2288(3) 0.65652(12) 0.0498(10) Uani 1 1 d . . . . .
H57 H 0.790816 -0.290610 0.646528 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3463(3) -0.1221(3) 0.69454(13) 0.0575(12) Uani 1 1 d . . . . .
H29 H 0.312172 -0.164029 0.708864 0.069 Uiso 1 1 calc R U . . .
C59 C 0.4951(3) -0.1330(3) 0.54764(11) 0.0542(10) Uani 1 1 d . . . . .
H59 H 0.454687 -0.187518 0.540235 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5736(3) -0.1094(3) 0.52953(12) 0.0550(11) Uani 1 1 d . . . . .
H15 H 0.586900 -0.147733 0.509813 0.066 Uiso 1 1 calc R U . . .
C61 C 0.7807(3) -0.1437(3) 0.63697(12) 0.0536(10) Uani 1 1 d . . . . .
H61 H 0.796083 -0.147240 0.613377 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3079(3) -0.0316(3) 0.68428(13) 0.0588(12) Uani 1 1 d . . . . .
H31 H 0.248331 -0.010532 0.692158 0.071 Uiso 1 1 calc R U . . .
C63 C 0.6322(3) -0.0305(3) 0.54009(11) 0.0531(10) Uani 1 1 d . . . . .
H63 H 0.684946 -0.013051 0.527332 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1581(4) 0.6353(4) 0.54886(13) 0.0698(14) Uani 1 1 d . . . . .
H2 H 0.100873 0.670278 0.540098 0.084 Uiso 1 1 calc R U . . .
C65 C 0.1884(3) 0.0487(3) 0.53101(7) 0.0329(11) Uani 0.612(3) 1 d G U P A 1
H65 H 0.213799 0.037640 0.554825 0.039 Uiso 0.612(3) 1 calc R U P A 1
C33 C 0.1378(3) -0.0258(2) 0.51185(10) 0.0444(12) Uani 0.612(3) 1 d G U P A 1
H33 H 0.128691 -0.087826 0.522565 0.053 Uiso 0.612(3) 1 calc R U P A 1
C67 C 0.1006(3) -0.0097(3) 0.47701(10) 0.0503(14) Uani 0.612(3) 1 d G U P A 1
H67 H 0.066022 -0.060599 0.463909 0.060 Uiso 0.612(3) 1 calc R U P A 1
C17 C 0.1139(3) 0.0810(3) 0.46132(8) 0.0455(12) Uani 0.612(3) 1 d G U P A 1
H17 H 0.088461 0.092094 0.437511 0.055 Uiso 0.612(3) 1 calc R U P A 1
C69 C 0.1645(3) 0.1556(2) 0.48049(9) 0.0336(12) Uani 0.612(3) 1 d G U P A 1
C35 C 0.2017(3) 0.1394(2) 0.51533(9) 0.0300(9) Uani 0.612(3) 1 d G U P A 1
C71 C 0.3293(4) 0.6338(4) 0.56840(17) 0.0820(17) Uani 1 1 d . . . . .
H71 H 0.388835 0.669195 0.572804 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2446(5) 0.6834(4) 0.55486(18) 0.0882(19) Uani 1 1 d . . . . .
H9 H 0.247583 0.751770 0.549785 0.106 Uiso 1 1 calc R U . . .
C73 C 0.2940(3) 0.3821(3) 0.50082(7) 0.0349(11) Uani 0.612(3) 1 d G U P A 1
H73 H 0.332436 0.406451 0.521156 0.042 Uiso 0.612(3) 1 calc R U P A 1
C37 C 0.2484(3) 0.2909(3) 0.50183(7) 0.0296(11) Uani 0.612(3) 1 d G U P A 1
C75 C 0.1922(3) 0.2553(2) 0.47207(9) 0.0346(10) Uani 0.612(3) 1 d G U P A 1
C19 C 0.1815(3) 0.3109(3) 0.44132(8) 0.0430(13) Uani 0.612(3) 1 d G U P A 1
H19 H 0.143012 0.286564 0.420987 0.052 Uiso 0.612(3) 1 calc R U P A 1
C77 C 0.2270(3) 0.4021(3) 0.44032(7) 0.0441(12) Uani 0.612(3) 1 d G U P A 1
H77 H 0.219673 0.440038 0.419297 0.053 Uiso 0.612(3) 1 calc R U P A 1
C39 C 0.2833(3) 0.4377(2) 0.47007(9) 0.0411(12) Uani 0.612(3) 1 d G U P A 1
H39 H 0.314385 0.499984 0.469381 0.049 Uiso 0.612(3) 1 calc R U P A 1
N3A N 0.2318(6) 0.1844(6) 0.5359(2) 0.0262(14) Uani 0.388(3) 1 d . U P A 2
C65A C 0.1814(4) 0.0164(4) 0.55647(11) 0.0352(15) Uani 0.388(3) 1 d G U P A 2
H65A H 0.208663 0.024958 0.580220 0.042 Uiso 0.388(3) 1 calc R U P A 2
C33A C 0.1362(4) -0.0719(4) 0.54590(14) 0.0418(17) Uani 0.388(3) 1 d G U P A 2
H33A H 0.132609 -0.123718 0.562428 0.050 Uiso 0.388(3) 1 calc R U P A 2
C67A C 0.0962(5) -0.0844(4) 0.51116(16) 0.0487(18) Uani 0.388(3) 1 d G U P A 2
H67A H 0.065351 -0.144726 0.503935 0.058 Uiso 0.388(3) 1 calc R U P A 2
C17A C 0.1015(5) -0.0085(5) 0.48698(12) 0.0487(19) Uani 0.388(3) 1 d G U P A 2
H17A H 0.074147 -0.017057 0.463235 0.058 Uiso 0.388(3) 1 calc R U P A 2
C69A C 0.1466(5) 0.0798(4) 0.49755(13) 0.0368(13) Uani 0.388(3) 1 d G U P A 2
C35A C 0.1866(4) 0.0923(3) 0.53230(14) 0.0300(14) Uani 0.388(3) 1 d G U P A 2
C73A C 0.2465(4) 0.3239(4) 0.49438(13) 0.0282(15) Uani 0.388(3) 1 d G U P A 2
H73A H 0.285679 0.363455 0.510886 0.034 Uiso 0.388(3) 1 calc R U P A 2
C37A C 0.2143(4) 0.2321(4) 0.50438(11) 0.0272(13) Uani 0.388(3) 1 d G U P A 2
C75A C 0.1570(5) 0.1741(4) 0.48024(15) 0.0346(16) Uani 0.388(3) 1 d G U P A 2
C19A C 0.1319(5) 0.2080(5) 0.44609(14) 0.0440(16) Uani 0.388(3) 1 d G U P A 2
H19A H 0.092768 0.168401 0.429590 0.053 Uiso 0.388(3) 1 calc R U P A 2
C77A C 0.1641(5) 0.2998(5) 0.43609(11) 0.0425(18) Uani 0.388(3) 1 d G U P A 2
H77A H 0.146976 0.322906 0.412757 0.051 Uiso 0.388(3) 1 calc R U P A 2
C39A C 0.2214(5) 0.3577(4) 0.46024(15) 0.0389(14) Uani 0.388(3) 1 d G U P A 2
H39A H 0.243431 0.420435 0.453404 0.047 Uiso 0.388(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6052(4) . ?
Cu1 P2 2.2748(8) . ?
Cu1 P3 2.2908(8) . ?
Cu1 P1 2.2703(7) . ?
P2 C6 1.840(3) . ?
P2 C16 1.822(3) . ?
P2 C42 1.832(3) . ?
P3 C18 1.823(3) . ?
P3 C30 1.831(3) . ?
P3 C32 1.830(3) . ?
P1 C8 1.833(3) . ?
P1 C10 1.836(3) . ?
P1 C26 1.825(3) . ?
N2 C14 1.415(4) . ?
N2 C50 1.397(4) . ?
N2 C66 1.404(5) . ?
N1 C36 1.377(4) . ?
N1 C45 1.382(4) . ?
N1 C27 1.454(4) . ?
C1 H1 0.9500 . ?
C1 C6 1.396(4) . ?
C1 C14 1.394(4) . ?
C4 C20 1.402(4) . ?
C4 C36 1.417(4) . ?
C4 C58 1.445(4) . ?
C6 C30 1.407(4) . ?
C8 C34 1.400(4) . ?
C8 C44 1.387(4) . ?
C10 C48 1.384(4) . ?
C10 C72 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C22 1.381(4) . ?
C12 C36 1.400(4) . ?
C14 C60 1.408(4) . ?
C16 C28 1.405(4) . ?
C16 C5 1.395(4) . ?
C18 C56 1.400(4) . ?
C18 C76 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C26 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C26 1.420(4) . ?
C24 H24 0.9500 . ?
C24 C42 1.391(4) . ?
C24 C68 1.390(5) . ?
C28 H28 0.9500 . ?
C28 C40 1.394(4) . ?
C30 C52 1.395(4) . ?
C32 C78 1.396(4) . ?
C32 C79 1.383(4) . ?
C34 H34 0.9500 . ?
C34 C55 1.387(4) . ?
C38 H38 0.9500 . ?
C38 C44 1.391(4) . ?
C38 C46 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C70 1.382(5) . ?
C42 C54 1.398(4) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C55 1.394(5) . ?
C48 H48 0.9500 . ?
C48 C53 1.388(5) . ?
C50 C62 1.388(5) . ?
C50 C64 1.407(5) . ?
C52 H52 0.9500 . ?
C52 C60 1.389(4) . ?
C54 H54 0.9500 . ?
C54 C11 1.382(5) . ?
C56 H56 0.9500 . ?
C56 C13 1.377(5) . ?
C58 C21 1.399(4) . ?
C58 C45 1.405(4) . ?
C60 N3 1.438(6) . ?
C60 N3A 1.452(8) . ?
C62 H62 0.9500 . ?
C62 C3 1.386(5) . ?
C64 C47 1.411(5) . ?
C64 C49 1.432(6) . ?
C66 C49 1.409(5) . ?
C66 C7 1.377(6) . ?
C68 H68 0.9500 . ?
C68 C43 1.370(5) . ?
C70 H70 0.9500 . ?
C70 C23 1.390(5) . ?
C72 H72 0.9500 . ?
C72 C61 1.390(5) . ?
C74 H74 0.9500 . ?
C74 C21 1.387(5) . ?
C74 C51 1.390(5) . ?
C76 H76 0.9500 . ?
C76 C31 1.389(5) . ?
C78 H78 0.9500 . ?
C78 C63 1.383(5) . ?
C79 H79 0.9500 . ?
C79 C59 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C23 1.384(4) . ?
C41 H41 0.9500 . ?
C41 C45 1.403(5) . ?
C41 C51 1.392(5) . ?
N3 C35 1.387(6) . ?
N3 C37 1.384(6) . ?
C21 H21 0.9500 . ?
C43 H43 0.9500 . ?
C43 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C47 C25 1.349(7) . ?
C3 H3 0.9500 . ?
C3 C25 1.395(6) . ?
C49 C2 1.402(6) . ?
C25 H25 0.9500 . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C13 C29 1.382(5) . ?
C53 H53 0.9500 . ?
C53 C57 1.388(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55 0.9500 . ?
C7 H7 0.9500 . ?
C7 C71 1.387(6) . ?
C57 H57 0.9500 . ?
C57 C61 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C31 1.377(6) . ?
C59 H59 0.9500 . ?
C59 C15 1.385(6) . ?
C15 H15 0.9500 . ?
C15 C63 1.375(6) . ?
C61 H61 0.9500 . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C2 C9 1.356(8) . ?
C65 H65 0.9500 . ?
C65 C33 1.3900 . ?
C65 C35 1.3900 . ?
C33 H33 0.9500 . ?
C33 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C69 1.3900 . ?
C69 C35 1.3900 . ?
C69 C75 1.453(4) . ?
C71 H71 0.9500 . ?
C71 C9 1.398(8) . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C73 C37 1.3900 . ?
C73 C39 1.3900 . ?
C37 C75 1.3900 . ?
C75 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C39 1.3900 . ?
C39 H39 0.9500 . ?
N3A C35A 1.397(10) . ?
N3A C37A 1.366(9) . ?
C65A H65A 0.9500 . ?
C65A C33A 1.3900 . ?
C65A C35A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C69A 1.3900 . ?
C69A C35A 1.3900 . ?
C69A C75A 1.456(7) . ?
C73A H73A 0.9500 . ?
C73A C37A 1.3900 . ?
C73A C39A 1.3900 . ?
C37A C75A 1.3900 . ?
C75A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C39A 1.3900 . ?
C39A H39A 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 I1 105.86(2) . . ?
P2 Cu1 P3 88.75(3) . . ?
P3 Cu1 I1 110.95(2) . . ?
P1 Cu1 I1 107.47(2) . . ?
P1 Cu1 P2 130.46(3) . . ?
P1 Cu1 P3 111.66(3) . . ?
C6 P2 Cu1 104.16(9) . . ?
C16 P2 Cu1 118.62(9) . . ?
C16 P2 C6 107.71(12) . . ?
C16 P2 C42 101.12(13) . . ?
C42 P2 Cu1 122.91(9) . . ?
C42 P2 C6 100.19(12) . . ?
C18 P3 Cu1 112.85(10) . . ?
C18 P3 C30 102.25(13) . . ?
C18 P3 C32 103.19(14) . . ?
C30 P3 Cu1 103.33(9) . . ?
C32 P3 Cu1 127.80(9) . . ?
C32 P3 C30 104.44(13) . . ?
C8 P1 Cu1 113.24(9) . . ?
C8 P1 C10 101.66(13) . . ?
C10 P1 Cu1 110.12(10) . . ?
C26 P1 Cu1 121.54(9) . . ?
C26 P1 C8 104.08(13) . . ?
C26 P1 C10 104.06(14) . . ?
C50 N2 C14 126.9(3) . . ?
C50 N2 C66 108.9(3) . . ?
C66 N2 C14 124.1(3) . . ?
C36 N1 C45 108.4(2) . . ?
C36 N1 C27 127.0(3) . . ?
C45 N1 C27 124.0(3) . . ?
C6 C1 H1 119.0 . . ?
C14 C1 H1 119.0 . . ?
C14 C1 C6 121.9(3) . . ?
C20 C4 C36 119.7(3) . . ?
C20 C4 C58 134.0(3) . . ?
C36 C4 C58 106.3(2) . . ?
C1 C6 P2 121.9(2) . . ?
C1 C6 C30 118.6(2) . . ?
C30 C6 P2 119.2(2) . . ?
C34 C8 P1 118.0(2) . . ?
C44 C8 P1 122.9(2) . . ?
C44 C8 C34 119.1(3) . . ?
C48 C10 P1 123.6(3) . . ?
C48 C10 C72 119.1(3) . . ?
C72 C10 P1 117.3(2) . . ?
C22 C12 H12 121.0 . . ?
C22 C12 C36 118.0(3) . . ?
C36 C12 H12 121.0 . . ?
C1 C14 N2 118.8(3) . . ?
C1 C14 C60 119.0(3) . . ?
C60 C14 N2 122.1(3) . . ?
C28 C16 P2 115.9(2) . . ?
C5 C16 P2 124.5(2) . . ?
C5 C16 C28 119.3(3) . . ?
C56 C18 P3 117.7(2) . . ?
C76 C18 P3 122.8(2) . . ?
C76 C18 C56 119.4(3) . . ?
C4 C20 H20 120.2 . . ?
C26 C20 C4 119.6(3) . . ?
C26 C20 H20 120.2 . . ?
C12 C22 H22 119.0 . . ?
C12 C22 C26 121.9(3) . . ?
C26 C22 H22 119.0 . . ?
C42 C24 H24 119.9 . . ?
C68 C24 H24 119.9 . . ?
C68 C24 C42 120.1(3) . . ?
C20 C26 P1 118.6(2) . . ?
C20 C26 C22 119.6(3) . . ?
C22 C26 P1 121.8(2) . . ?
C16 C28 H28 119.9 . . ?
C40 C28 C16 120.2(3) . . ?
C40 C28 H28 119.9 . . ?
C6 C30 P3 118.69(19) . . ?
C52 C30 P3 122.0(2) . . ?
C52 C30 C6 119.3(3) . . ?
C78 C32 P3 117.3(2) . . ?
C79 C32 P3 123.7(2) . . ?
C79 C32 C78 119.0(3) . . ?
C8 C34 H34 119.8 . . ?
C55 C34 C8 120.5(3) . . ?
C55 C34 H34 119.8 . . ?
N1 C36 C4 109.2(3) . . ?
N1 C36 C12 129.5(3) . . ?
C12 C36 C4 121.2(3) . . ?
C44 C38 H38 120.1 . . ?
C46 C38 H38 120.1 . . ?
C46 C38 C44 119.9(3) . . ?
C28 C40 H40 120.1 . . ?
C70 C40 C28 119.7(3) . . ?
C70 C40 H40 120.1 . . ?
C24 C42 P2 122.8(2) . . ?
C24 C42 C54 118.5(3) . . ?
C54 C42 P2 118.7(2) . . ?
C8 C44 C38 120.7(3) . . ?
C8 C44 H44 119.7 . . ?
C38 C44 H44 119.7 . . ?
C38 C46 H46 119.9 . . ?
C38 C46 C55 120.1(3) . . ?
C55 C46 H46 119.9 . . ?
C10 C48 H48 119.5 . . ?
C10 C48 C53 120.9(3) . . ?
C53 C48 H48 119.5 . . ?
N2 C50 C64 107.9(3) . . ?
C62 C50 N2 129.3(3) . . ?
C62 C50 C64 122.7(3) . . ?
C30 C52 H52 119.1 . . ?
C60 C52 C30 121.8(3) . . ?
C60 C52 H52 119.1 . . ?
C42 C54 H54 119.8 . . ?
C11 C54 C42 120.4(3) . . ?
C11 C54 H54 119.8 . . ?
C18 C56 H56 119.9 . . ?
C13 C56 C18 120.2(3) . . ?
C13 C56 H56 119.9 . . ?
C21 C58 C4 134.5(3) . . ?
C21 C58 C45 119.1(3) . . ?
C45 C58 C4 106.3(3) . . ?
C14 C60 N3 117.2(3) . . ?
C14 C60 N3A 128.5(4) . . ?
C52 C60 C14 119.1(3) . . ?
C52 C60 N3 122.7(3) . . ?
C52 C60 N3A 110.6(4) . . ?
C50 C62 H62 121.8 . . ?
C3 C62 C50 116.4(4) . . ?
C3 C62 H62 121.8 . . ?
C50 C64 C47 118.4(4) . . ?
C50 C64 C49 108.0(3) . . ?
C47 C64 C49 133.7(4) . . ?
N2 C66 C49 108.2(3) . . ?
C7 C66 N2 129.5(3) . . ?
C7 C66 C49 122.3(4) . . ?
C24 C68 H68 119.4 . . ?
C43 C68 C24 121.2(3) . . ?
C43 C68 H68 119.4 . . ?
C40 C70 H70 119.8 . . ?
C40 C70 C23 120.3(3) . . ?
C23 C70 H70 119.8 . . ?
C10 C72 H72 120.0 . . ?
C61 C72 C10 120.0(3) . . ?
C61 C72 H72 120.0 . . ?
C21 C74 H74 119.2 . . ?
C21 C74 C51 121.6(3) . . ?
C51 C74 H74 119.2 . . ?
C18 C76 H76 120.1 . . ?
C31 C76 C18 119.7(3) . . ?
C31 C76 H76 120.1 . . ?
C32 C78 H78 119.6 . . ?
C63 C78 C32 120.9(3) . . ?
C63 C78 H78 119.6 . . ?
C32 C79 H79 120.1 . . ?
C32 C79 C59 119.9(3) . . ?
C59 C79 H79 120.1 . . ?
C16 C5 H5 120.0 . . ?
C23 C5 C16 120.0(3) . . ?
C23 C5 H5 120.0 . . ?
C45 C41 H41 121.5 . . ?
C51 C41 H41 121.5 . . ?
C51 C41 C45 117.0(3) . . ?
C35 N3 C60 121.6(5) . . ?
C37 N3 C60 130.9(5) . . ?
C37 N3 C35 107.4(4) . . ?
C58 C21 H21 120.7 . . ?
C74 C21 C58 118.7(3) . . ?
C74 C21 H21 120.7 . . ?
C68 C43 H43 120.5 . . ?
C68 C43 C11 119.0(3) . . ?
C11 C43 H43 120.5 . . ?
C54 C11 C43 120.7(3) . . ?
C54 C11 H11 119.6 . . ?
C43 C11 H11 119.6 . . ?
N1 C45 C58 109.7(3) . . ?
N1 C45 C41 128.0(3) . . ?
C41 C45 C58 122.3(3) . . ?
C70 C23 H23 119.8 . . ?
C5 C23 C70 120.4(3) . . ?
C5 C23 H23 119.8 . . ?
C64 C47 H47 120.4 . . ?
C25 C47 C64 119.2(4) . . ?
C25 C47 H47 120.4 . . ?
C62 C3 H3 119.1 . . ?
C62 C3 C25 121.8(4) . . ?
C25 C3 H3 119.1 . . ?
C66 C49 C64 107.1(3) . . ?
C2 C49 C64 134.7(4) . . ?
C2 C49 C66 118.3(4) . . ?
C47 C25 C3 121.5(3) . . ?
C47 C25 H25 119.3 . . ?
C3 C25 H25 119.3 . . ?
C74 C51 C41 121.2(3) . . ?
C74 C51 H51 119.4 . . ?
C41 C51 H51 119.4 . . ?
C56 C13 H13 120.0 . . ?
C56 C13 C29 120.1(3) . . ?
C29 C13 H13 120.0 . . ?
C48 C53 H53 120.2 . . ?
C48 C53 C57 119.5(3) . . ?
C57 C53 H53 120.2 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C55 C46 119.7(3) . . ?
C34 C55 H55 120.1 . . ?
C46 C55 H55 120.1 . . ?
C66 C7 H7 121.2 . . ?
C66 C7 C71 117.6(4) . . ?
C71 C7 H7 121.2 . . ?
C53 C57 H57 119.9 . . ?
C61 C57 C53 120.1(3) . . ?
C61 C57 H57 119.9 . . ?
C13 C29 H29 119.9 . . ?
C31 C29 C13 120.3(3) . . ?
C31 C29 H29 119.9 . . ?
C79 C59 H59 119.8 . . ?
C15 C59 C79 120.5(3) . . ?
C15 C59 H59 119.8 . . ?
C59 C15 H15 120.0 . . ?
C63 C15 C59 120.0(3) . . ?
C63 C15 H15 120.0 . . ?
C72 C61 H61 119.9 . . ?
C57 C61 C72 120.3(4) . . ?
C57 C61 H61 119.9 . . ?
C76 C31 H31 119.9 . . ?
C29 C31 C76 120.3(3) . . ?
C29 C31 H31 119.9 . . ?
C78 C63 H63 120.2 . . ?
C15 C63 C78 119.7(3) . . ?
C15 C63 H63 120.2 . . ?
C49 C2 H2 120.1 . . ?
C9 C2 C49 119.8(4) . . ?
C9 C2 H2 120.1 . . ?
C33 C65 H65 120.0 . . ?
C33 C65 C35 120.0 . . ?
C35 C65 H65 120.0 . . ?
C65 C33 H33 120.0 . . ?
C65 C33 C67 120.0 . . ?
C67 C33 H33 120.0 . . ?
C33 C67 H67 120.0 . . ?
C17 C67 C33 120.0 . . ?
C17 C67 H67 120.0 . . ?
C67 C17 H17 120.0 . . ?
C69 C17 C67 120.0 . . ?
C69 C17 H17 120.0 . . ?
C17 C69 C35 120.0 . . ?
C17 C69 C75 133.7(3) . . ?
C35 C69 C75 106.3(3) . . ?
N3 C35 C65 130.1(3) . . ?
N3 C35 C69 109.9(3) . . ?
C69 C35 C65 120.0 . . ?
C7 C71 H71 119.5 . . ?
C7 C71 C9 121.0(5) . . ?
C9 C71 H71 119.5 . . ?
C2 C9 C71 121.0(5) . . ?
C2 C9 H9 119.5 . . ?
C71 C9 H9 119.5 . . ?
C37 C73 H73 120.0 . . ?
C37 C73 C39 120.0 . . ?
C39 C73 H73 120.0 . . ?
N3 C37 C73 130.0(3) . . ?
N3 C37 C75 110.0(3) . . ?
C75 C37 C73 120.0 . . ?
C37 C75 C69 106.3(3) . . ?
C37 C75 C19 120.0 . . ?
C19 C75 C69 133.4(3) . . ?
C75 C19 H19 120.0 . . ?
C75 C19 C77 120.0 . . ?
C77 C19 H19 120.0 . . ?
C19 C77 H77 120.0 . . ?
C19 C77 C39 120.0 . . ?
C39 C77 H77 120.0 . . ?
C73 C39 H39 120.0 . . ?
C77 C39 C73 120.0 . . ?
C77 C39 H39 120.0 . . ?
C35A N3A C60 131.0(7) . . ?
C37A N3A C60 120.7(7) . . ?
C37A N3A C35A 107.7(6) . . ?
C33A C65A H65A 120.0 . . ?
C33A C65A C35A 120.0 . . ?
C35A C65A H65A 120.0 . . ?
C65A C33A H33A 120.0 . . ?
C65A C33A C67A 120.0 . . ?
C67A C33A H33A 120.0 . . ?
C33A C67A H67A 120.0 . . ?
C33A C67A C17A 120.0 . . ?
C17A C67A H67A 120.0 . . ?
C67A C17A H17A 120.0 . . ?
C69A C17A C67A 120.0 . . ?
C69A C17A H17A 120.0 . . ?
C17A C69A C35A 120.0 . . ?
C17A C69A C75A 133.6(4) . . ?
C35A C69A C75A 106.1(4) . . ?
C65A C35A N3A 130.7(5) . . ?
C69A C35A N3A 109.2(5) . . ?
C69A C35A C65A 120.0 . . ?
C37A C73A H73A 120.0 . . ?
C37A C73A C39A 120.0 . . ?
C39A C73A H73A 120.0 . . ?
N3A C37A C73A 129.6(5) . . ?
N3A C37A C75A 110.4(5) . . ?
C73A C37A C75A 120.0 . . ?
C37A C75A C69A 105.9(4) . . ?
C37A C75A C19A 120.0 . . ?
C19A C75A C69A 133.6(4) . . ?
C75A C19A H19A 120.0 . . ?
C77A C19A C75A 120.0 . . ?
C77A C19A H19A 120.0 . . ?
C19A C77A H77A 120.0 . . ?
C19A C77A C39A 120.0 . . ?
C39A C77A H77A 120.0 . . ?
C73A C39A H39A 120.0 . . ?
C77A C39A C73A 120.0 . . ?
C77A C39A H39A 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 C6 C1 -164.4(2) . . . . ?
Cu1 P2 C6 C30 9.6(2) . . . . ?
Cu1 P2 C16 C28 46.0(3) . . . . ?
Cu1 P2 C16 C5 -140.2(2) . . . . ?
Cu1 P2 C42 C24 -121.5(2) . . . . ?
Cu1 P2 C42 C54 57.6(3) . . . . ?
Cu1 P3 C18 C56 -82.5(2) . . . . ?
Cu1 P3 C18 C76 92.5(3) . . . . ?
Cu1 P3 C30 C6 -22.2(2) . . . . ?
Cu1 P3 C30 C52 156.4(2) . . . . ?
Cu1 P3 C32 C78 -25.1(3) . . . . ?
Cu1 P3 C32 C79 155.7(2) . . . . ?
Cu1 P1 C8 C34 42.1(3) . . . . ?
Cu1 P1 C8 C44 -136.4(2) . . . . ?
Cu1 P1 C10 C48 -140.9(2) . . . . ?
Cu1 P1 C10 C72 37.8(3) . . . . ?
Cu1 P1 C26 C20 19.5(3) . . . . ?
Cu1 P1 C26 C22 -162.1(2) . . . . ?
P2 C6 C30 P3 8.7(3) . . . . ?
P2 C6 C30 C52 -169.9(2) . . . . ?
P2 C16 C28 C40 172.9(2) . . . . ?
P2 C16 C5 C23 -171.9(3) . . . . ?
P2 C42 C54 C11 178.9(3) . . . . ?
P3 C18 C56 C13 177.0(3) . . . . ?
P3 C18 C76 C31 -175.2(3) . . . . ?
P3 C30 C52 C60 179.7(2) . . . . ?
P3 C32 C78 C63 -179.2(3) . . . . ?
P3 C32 C79 C59 -179.3(3) . . . . ?
P1 C8 C34 C55 -179.3(3) . . . . ?
P1 C8 C44 C38 178.6(2) . . . . ?
P1 C10 C48 C53 -179.8(2) . . . . ?
P1 C10 C72 C61 -178.9(3) . . . . ?
N2 C14 C60 C52 -177.3(3) . . . . ?
N2 C14 C60 N3 13.9(5) . . . . ?
N2 C14 C60 N3A -14.4(7) . . . . ?
N2 C50 C62 C3 177.3(3) . . . . ?
N2 C50 C64 C47 -179.1(3) . . . . ?
N2 C50 C64 C49 -0.1(3) . . . . ?
N2 C66 C49 C64 1.8(4) . . . . ?
N2 C66 C49 C2 -178.2(4) . . . . ?
N2 C66 C7 C71 177.4(4) . . . . ?
C1 C6 C30 P3 -177.0(2) . . . . ?
C1 C6 C30 C52 4.4(4) . . . . ?
C1 C14 C60 C52 4.8(5) . . . . ?
C1 C14 C60 N3 -164.1(3) . . . . ?
C1 C14 C60 N3A 167.6(5) . . . . ?
C4 C20 C26 P1 179.3(2) . . . . ?
C4 C20 C26 C22 0.8(4) . . . . ?
C4 C58 C21 C74 -175.9(3) . . . . ?
C4 C58 C45 N1 0.0(4) . . . . ?
C4 C58 C45 C41 178.6(3) . . . . ?
C6 P2 C16 C28 163.9(2) . . . . ?
C6 P2 C16 C5 -22.4(3) . . . . ?
C6 P2 C42 C24 124.1(2) . . . . ?
C6 P2 C42 C54 -56.8(3) . . . . ?
C6 C1 C14 N2 179.8(3) . . . . ?
C6 C1 C14 C60 -2.2(4) . . . . ?
C6 C30 C52 C60 -1.7(4) . . . . ?
C8 P1 C10 C48 98.7(3) . . . . ?
C8 P1 C10 C72 -82.5(3) . . . . ?
C8 P1 C26 C20 148.6(2) . . . . ?
C8 P1 C26 C22 -32.9(3) . . . . ?
C8 C34 C55 C46 1.2(5) . . . . ?
C10 P1 C8 C34 160.2(2) . . . . ?
C10 P1 C8 C44 -18.3(3) . . . . ?
C10 P1 C26 C20 -105.3(2) . . . . ?
C10 P1 C26 C22 73.2(3) . . . . ?
C10 C48 C53 C57 -1.4(5) . . . . ?
C10 C72 C61 C57 -1.3(6) . . . . ?
C12 C22 C26 P1 -178.3(2) . . . . ?
C12 C22 C26 C20 0.2(4) . . . . ?
C14 N2 C50 C62 6.1(5) . . . . ?
C14 N2 C50 C64 -176.7(3) . . . . ?
C14 N2 C66 C49 176.1(3) . . . . ?
C14 N2 C66 C7 -1.0(6) . . . . ?
C14 C1 C6 P2 171.6(2) . . . . ?
C14 C1 C6 C30 -2.4(4) . . . . ?
C14 C60 N3 C35 -138.2(4) . . . . ?
C14 C60 N3 C37 46.7(6) . . . . ?
C14 C60 N3A C35A -123.2(7) . . . . ?
C14 C60 N3A C37A 66.7(9) . . . . ?
C16 P2 C6 C1 68.8(3) . . . . ?
C16 P2 C6 C30 -117.2(2) . . . . ?
C16 P2 C42 C24 13.6(3) . . . . ?
C16 P2 C42 C54 -167.3(2) . . . . ?
C16 C28 C40 C70 0.1(5) . . . . ?
C16 C5 C23 C70 -1.0(5) . . . . ?
C18 P3 C30 C6 95.2(2) . . . . ?
C18 P3 C30 C52 -86.3(3) . . . . ?
C18 P3 C32 C78 -158.4(3) . . . . ?
C18 P3 C32 C79 22.4(3) . . . . ?
C18 C56 C13 C29 -1.5(6) . . . . ?
C18 C76 C31 C29 -1.6(7) . . . . ?
C20 C4 C36 N1 -178.7(3) . . . . ?
C20 C4 C36 C12 1.2(4) . . . . ?
C20 C4 C58 C21 -4.2(6) . . . . ?
C20 C4 C58 C45 179.5(3) . . . . ?
C22 C12 C36 N1 179.6(3) . . . . ?
C22 C12 C36 C4 -0.2(4) . . . . ?
C24 C42 C54 C11 -1.9(5) . . . . ?
C24 C68 C43 C11 -1.8(6) . . . . ?
C26 P1 C8 C34 -91.9(2) . . . . ?
C26 P1 C8 C44 89.6(3) . . . . ?
C26 P1 C10 C48 -9.2(3) . . . . ?
C26 P1 C10 C72 169.5(2) . . . . ?
C28 C16 C5 C23 1.7(5) . . . . ?
C28 C40 C70 C23 0.5(5) . . . . ?
C30 P3 C18 C56 167.2(2) . . . . ?
C30 P3 C18 C76 -17.9(3) . . . . ?
C30 P3 C32 C78 95.0(3) . . . . ?
C30 P3 C32 C79 -84.2(3) . . . . ?
C30 C52 C60 C14 -2.9(5) . . . . ?
C30 C52 C60 N3 165.3(4) . . . . ?
C30 C52 C60 N3A -168.6(4) . . . . ?
C32 P3 C18 C56 58.9(3) . . . . ?
C32 P3 C18 C76 -126.1(3) . . . . ?
C32 P3 C30 C6 -157.6(2) . . . . ?
C32 P3 C30 C52 21.0(3) . . . . ?
C32 C78 C63 C15 -1.6(7) . . . . ?
C32 C79 C59 C15 -1.5(7) . . . . ?
C34 C8 C44 C38 0.1(5) . . . . ?
C36 N1 C45 C58 1.2(4) . . . . ?
C36 N1 C45 C41 -177.3(3) . . . . ?
C36 C4 C20 C26 -1.4(4) . . . . ?
C36 C4 C58 C21 175.1(3) . . . . ?
C36 C4 C58 C45 -1.2(3) . . . . ?
C36 C12 C22 C26 -0.4(4) . . . . ?
C38 C46 C55 C34 -1.1(5) . . . . ?
C40 C70 C23 C5 -0.1(5) . . . . ?
C42 P2 C6 C1 -36.5(3) . . . . ?
C42 P2 C6 C30 137.5(2) . . . . ?
C42 P2 C16 C28 -91.5(2) . . . . ?
C42 P2 C16 C5 82.2(3) . . . . ?
C42 C24 C68 C43 1.4(5) . . . . ?
C42 C54 C11 C43 1.6(5) . . . . ?
C44 C8 C34 C55 -0.7(5) . . . . ?
C44 C38 C46 C55 0.4(5) . . . . ?
C46 C38 C44 C8 0.1(5) . . . . ?
C48 C10 C72 C61 -0.2(5) . . . . ?
C48 C53 C57 C61 -0.1(6) . . . . ?
C50 N2 C14 C1 -132.0(3) . . . . ?
C50 N2 C14 C60 50.1(4) . . . . ?
C50 N2 C66 C49 -1.9(4) . . . . ?
C50 N2 C66 C7 -179.0(4) . . . . ?
C50 C62 C3 C25 0.7(5) . . . . ?
C50 C64 C47 C25 1.6(5) . . . . ?
C50 C64 C49 C66 -1.0(4) . . . . ?
C50 C64 C49 C2 179.0(5) . . . . ?
C52 C60 N3 C35 53.4(6) . . . . ?
C52 C60 N3 C37 -121.7(5) . . . . ?
C52 C60 N3A C35A 40.8(9) . . . . ?
C52 C60 N3A C37A -129.3(6) . . . . ?
C56 C18 C76 C31 -0.3(6) . . . . ?
C56 C13 C29 C31 -0.4(7) . . . . ?
C58 C4 C20 C26 177.8(3) . . . . ?
C58 C4 C36 N1 1.9(3) . . . . ?
C58 C4 C36 C12 -178.2(3) . . . . ?
C60 N3 C35 C65 -0.2(6) . . . . ?
C60 N3 C35 C69 -178.6(3) . . . . ?
C60 N3 C37 C73 1.9(7) . . . . ?
C60 N3 C37 C75 -180.0(4) . . . . ?
C60 N3A C35A C65A 9.8(11) . . . . ?
C60 N3A C35A C69A -166.8(6) . . . . ?
C60 N3A C37A C73A -5.4(10) . . . . ?
C60 N3A C37A C75A 173.3(5) . . . . ?
C62 C50 C64 C47 -1.7(5) . . . . ?
C62 C50 C64 C49 177.3(3) . . . . ?
C62 C3 C25 C47 -0.8(6) . . . . ?
C64 C50 C62 C3 0.5(5) . . . . ?
C64 C47 C25 C3 -0.5(5) . . . . ?
C64 C49 C2 C9 -178.8(5) . . . . ?
C66 N2 C14 C1 50.4(4) . . . . ?
C66 N2 C14 C60 -127.6(3) . . . . ?
C66 N2 C50 C62 -175.9(3) . . . . ?
C66 N2 C50 C64 1.3(3) . . . . ?
C66 C49 C2 C9 1.1(7) . . . . ?
C66 C7 C71 C9 -0.8(9) . . . . ?
C68 C24 C42 P2 179.6(2) . . . . ?
C68 C24 C42 C54 0.5(4) . . . . ?
C68 C43 C11 C54 0.3(6) . . . . ?
C72 C10 C48 C53 1.5(5) . . . . ?
C76 C18 C56 C13 1.9(5) . . . . ?
C78 C32 C79 C59 1.5(5) . . . . ?
C79 C32 C78 C63 0.0(6) . . . . ?
C79 C59 C15 C63 -0.1(7) . . . . ?
C5 C16 C28 C40 -1.2(4) . . . . ?
N3 C37 C75 C69 -4.5(4) . . . . ?
N3 C37 C75 C19 -178.4(4) . . . . ?
C21 C58 C45 N1 -176.9(3) . . . . ?
C21 C58 C45 C41 1.6(5) . . . . ?
C21 C74 C51 C41 1.1(6) . . . . ?
C45 N1 C36 C4 -2.0(3) . . . . ?
C45 N1 C36 C12 178.2(3) . . . . ?
C45 C58 C21 C74 0.0(5) . . . . ?
C45 C41 C51 C74 0.5(6) . . . . ?
C47 C64 C49 C66 177.7(4) . . . . ?
C47 C64 C49 C2 -2.3(8) . . . . ?
C49 C64 C47 C25 -177.0(4) . . . . ?
C49 C66 C7 C71 0.7(7) . . . . ?
C49 C2 C9 C71 -1.3(10) . . . . ?
C51 C74 C21 C58 -1.3(5) . . . . ?
C51 C41 C45 N1 176.4(3) . . . . ?
C51 C41 C45 C58 -1.8(5) . . . . ?
C13 C29 C31 C76 2.0(8) . . . . ?
C53 C57 C61 C72 1.4(7) . . . . ?
C27 N1 C36 C4 -173.8(3) . . . . ?
C27 N1 C36 C12 6.4(5) . . . . ?
C27 N1 C45 C58 173.3(3) . . . . ?
C27 N1 C45 C41 -5.1(5) . . . . ?
C7 C66 C49 C64 179.1(4) . . . . ?
C7 C66 C49 C2 -0.9(6) . . . . ?
C7 C71 C9 C2 1.1(10) . . . . ?
C59 C15 C63 C78 1.7(7) . . . . ?
C65 C33 C67 C17 0.0 . . . . ?
C33 C65 C35 N3 -178.3(5) . . . . ?
C33 C65 C35 C69 0.0 . . . . ?
C33 C67 C17 C69 0.0 . . . . ?
C67 C17 C69 C35 0.0 . . . . ?
C67 C17 C69 C75 178.6(5) . . . . ?
C17 C69 C35 N3 178.6(4) . . . . ?
C17 C69 C35 C65 0.0 . . . . ?
C17 C69 C75 C37 -175.8(3) . . . . ?
C17 C69 C75 C19 -3.1(6) . . . . ?
C69 C75 C19 C77 -171.9(4) . . . . ?
C35 N3 C37 C73 -173.8(3) . . . . ?
C35 N3 C37 C75 4.4(4) . . . . ?
C35 C65 C33 C67 0.0 . . . . ?
C35 C69 C75 C37 2.9(3) . . . . ?
C35 C69 C75 C19 175.6(3) . . . . ?
C73 C37 C75 C69 173.9(3) . . . . ?
C73 C37 C75 C19 0.0 . . . . ?
C37 N3 C35 C65 176.0(3) . . . . ?
C37 N3 C35 C69 -2.4(4) . . . . ?
C37 C73 C39 C77 0.0 . . . . ?
C37 C75 C19 C77 0.0 . . . . ?
C75 C69 C35 N3 -0.3(4) . . . . ?
C75 C69 C35 C65 -178.9(4) . . . . ?
C75 C19 C77 C39 0.0 . . . . ?
C19 C77 C39 C73 0.0 . . . . ?
C39 C73 C37 N3 178.0(5) . . . . ?
C39 C73 C37 C75 0.0 . . . . ?
N3A C37A C75A C69A -5.7(6) . . . . ?
N3A C37A C75A C19A -178.8(6) . . . . ?
C65A C33A C67A C17A 0.0 . . . . ?
C33A C65A C35A N3A -176.2(7) . . . . ?
C33A C65A C35A C69A 0.0 . . . . ?
C33A C67A C17A C69A 0.0 . . . . ?
C67A C17A C69A C35A 0.0 . . . . ?
C67A C17A C69A C75A -173.9(7) . . . . ?
C17A C69A C35A N3A 177.0(6) . . . . ?
C17A C69A C35A C65A 0.0 . . . . ?
C17A C69A C75A C37A -177.4(4) . . . . ?
C17A C69A C75A C19A -5.7(9) . . . . ?
C69A C75A C19A C77A -170.8(7) . . . . ?
C35A N3A C37A C73A -177.5(5) . . . . ?
C35A N3A C37A C75A 1.1(7) . . . . ?
C35A C65A C33A C67A 0.0 . . . . ?
C35A C69A C75A C37A 8.1(5) . . . . ?
C35A C69A C75A C19A 179.8(5) . . . . ?
C73A C37A C75A C69A 173.1(6) . . . . ?
C73A C37A C75A C19A 0.0 . . . . ?
C37A N3A C35A C65A -179.2(5) . . . . ?
C37A N3A C35A C69A 4.3(7) . . . . ?
C37A C73A C39A C77A 0.0 . . . . ?
C37A C75A C19A C77A 0.0 . . . . ?
C75A C69A C35A N3A -7.6(6) . . . . ?
C75A C69A C35A C65A 175.4(5) . . . . ?
C75A C19A C77A C39A 0.0 . . . . ?
C19A C77A C39A C73A 0.0 . . . . ?
C39A C73A C37A N3A 178.6(7) . . . . ?
C39A C73A C37A C75A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 211.2 74.6 '2 CH2Cl2'
2 -0.085 0.017 0.361 216.5 75.6 '2 CH2Cl2'
3 0.085 -0.017 0.639 216.5 74.4 '2 CH2Cl2'
4 0.415 0.483 0.861 216.5 75.9 '2 CH2Cl2'
5 0.500 0.500 0.500 211.2 74.6 '2 CH2Cl2'
6 0.585 0.517 0.139 216.5 74.1 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_li-cz-s1-br
_database_code_depnum_ccdc_archive 'CCDC 2282049'
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C79 H58 Br Cu N3 P3'
_chemical_formula_sum            'C79 H58 Br Cu N3 P3'
_chemical_formula_weight         1285.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.7946(2)
_cell_length_b                   13.5185(2)
_cell_length_c                   37.9095(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.7570(10)
_cell_angle_gamma                90
_cell_volume                     7020.35(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21657
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4420
_cell_measurement_theta_min      2.3630
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            45974
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.830
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  75.00   0.50    0.47    --   47.64  71.00-115.00   50
  2  ω     94.00 162.00   0.50    1.89    --  106.49  15.00-150.00  136
  3  ω     99.00 177.00   0.50    1.89    --  106.49  15.00-180.00  156
  4  ω     95.00 175.00   0.50    1.89    --  106.49  71.00-115.00  160
  5  ω    106.00 138.00   0.50    1.89    --  106.49  15.00   0.00   64
  6  ω    127.00 164.00   0.50    1.89    --  106.49  45.00 120.00   74
  7  ω   -107.00 -28.00   0.50    0.47    --  -47.64 -71.00 113.00  158
  8  ω    -75.00 -50.00   0.50    1.89    --  -86.25  71.00-115.00   50
  9  ω    -49.00 -15.00   0.50    1.89    --  -86.25  45.00  60.00   68
 10  ω    -48.00 -16.00   0.50    1.89    --  -86.25  45.00  90.00   64
 11  ω   -120.00 -95.00   0.50    0.47    --  -47.64-125.00 -60.00   50
 12  ω   -120.00 -81.00   0.50    0.47    --  -47.64-125.00-120.00   78
 13  ω     -3.00  55.00   0.50    0.47    --   47.64 -71.00 113.00  116
 14  ω     39.00  69.00   0.50    1.89    --  106.49 -61.00 150.00   60
 15  ω     34.00  88.00   0.50    1.89    --  106.49 -71.00 113.00  108
 16  ω     39.00  71.00   0.50    1.89    --  106.49 -61.00  30.00   64
 17  ω     40.00  70.00   0.50    1.89    --  106.49 -61.00   0.00   60
 18  ω     47.00  79.00   0.50    1.89    --  106.49 -77.00 -30.00   64
 19  ω     34.00  60.00   0.50    1.89    --  106.49 -61.00 -90.00   52
 20  ω     42.00  68.00   0.50    1.89    --  106.49 -61.00-120.00   52
 21  ω     37.00  71.00   0.50    1.89    --  106.49 -61.00-180.00   68
 22  ω     36.00  62.00   0.50    1.89    --  106.49 -61.00  60.00   52
 23  ω     34.00  60.00   0.50    1.89    --  106.49 -61.00-150.00   52
 24  ω     38.00  70.00   0.50    1.89    --  106.49 -61.00 -30.00   64
 25  ω    -67.00  25.00   0.50    0.47    --  -47.64  71.00-115.00  184
 26  ω     49.00  96.00   0.50    1.89    --  106.49 -94.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340977000
_diffrn_orient_matrix_UB_12      -0.0910541000
_diffrn_orient_matrix_UB_13      0.0196647000
_diffrn_orient_matrix_UB_21      -0.0984086000
_diffrn_orient_matrix_UB_22      0.0018968000
_diffrn_orient_matrix_UB_23      -0.0238717000
_diffrn_orient_matrix_UB_31      0.0424350000
_diffrn_orient_matrix_UB_32      -0.0685831000
_diffrn_orient_matrix_UB_33      -0.0267707000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12001
_reflns_number_total             14089
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         14089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.1005
_refine_ls_restrained_S_all      1.038
_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)+(0.0433P)²+106.7680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2484
_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:
 C68(H68), C70(H70), C30(H30), C45(H45), C71(H71), C27(H27), C37(H37),
 C40(H40), C51(H51), C39(H39), C77(H77), C65(H65), C33(H33), C31(H31), C43(H43),
  C64(H64), C78(H78), C66(H66), C52(H52), C15(H15), C62(H62), C75(H75),
 C57(H57), C41(H41), C63(H63), C48(H48), C42(H42), C36(H36), C21(H21), C55(H55),
  C76(H76), C17(H17), C18(H18), C58(H58), C34(H34), C46(H46), C35(H35),
 C49(H49), C54(H54), C47(H47), C1(H1), C9(H9), C16(H16), C24(H24), C53(H53),
 C60(H60), C12(H12), C59(H59), C22(H22), C23(H23), C5(H5), C11(H11), C10(H10),
 C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C)
;
_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
Br1 Br 0.75224(5) 0.23111(6) 0.62402(2) 0.0339(2) Uani 1 1 d . . . . .
Cu1 Cu 0.63316(6) 0.16408(7) 0.66023(3) 0.0231(2) Uani 1 1 d . . . . .
P3 P 0.71646(12) 0.07070(11) 0.70324(4) 0.0236(3) Uani 1 1 d . . . . .
P2 P 0.51733(11) 0.07495(11) 0.62536(4) 0.0215(3) Uani 1 1 d . . . . .
P1 P 0.51943(11) 0.28369(11) 0.66423(4) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.5307(4) -0.0242(4) 0.83326(15) 0.0295(12) Uani 1 1 d . . . . .
N2 N 0.2237(4) 0.3901(4) 0.57278(16) 0.0295(12) Uani 1 1 d . . . . .
N3 N 0.2509(4) 0.2177(5) 0.52881(17) 0.0373(14) Uani 1 1 d . . . . .
C68 C 0.5670(4) 0.0557(4) 0.74579(18) 0.0239(13) Uani 1 1 d . . . . .
H68 H 0.526933 0.079920 0.725541 0.029 Uiso 1 1 calc R U . . .
C69 C 0.5258(5) 0.0325(4) 0.77677(18) 0.0250(13) Uani 1 1 d . . . . .
C44 C 0.5356(5) -0.0011(4) 0.58677(18) 0.0262(13) Uani 1 1 d . . . . .
C32 C 0.5436(4) 0.4148(4) 0.65581(18) 0.0246(13) Uani 1 1 d . . . . .
C70 C 0.6876(5) -0.0169(5) 0.80585(18) 0.0292(14) Uani 1 1 d . . . . .
H70 H 0.728496 -0.041120 0.825903 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2920(5) 0.3140(5) 0.58351(18) 0.0282(14) Uani 1 1 d . . . . .
C72 C 0.5865(5) -0.0050(5) 0.80672(18) 0.0264(13) Uani 1 1 d . . . . .
C30 C 0.3711(5) 0.1570(5) 0.57614(18) 0.0266(14) Uani 1 1 d . . . . .
H30 H 0.376335 0.097795 0.563004 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4763(5) -0.0812(5) 0.5753(2) 0.0334(15) Uani 1 1 d . . . . .
H45 H 0.422569 -0.098189 0.587630 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4250(5) 0.2582(5) 0.62673(18) 0.0248(13) Uani 1 1 d . . . . .
C71 C 0.7250(5) 0.0077(4) 0.77508(18) 0.0273(14) Uani 1 1 d . . . . .
H71 H 0.793146 0.000501 0.774203 0.033 Uiso 1 1 calc R U . . .
C67 C 0.6668(5) 0.0433(5) 0.74468(18) 0.0281(14) Uani 1 1 d . . . . .
C27 C 0.3550(5) 0.3285(4) 0.61449(18) 0.0246(13) Uani 1 1 d . . . . .
H27 H 0.350278 0.387745 0.627644 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3592(4) 0.3084(5) 0.7046(2) 0.0277(14) Uani 1 1 d . . . . .
H37 H 0.317418 0.307811 0.682781 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4805(5) 0.3069(5) 0.76800(19) 0.0282(14) Uani 1 1 d . . . . .
H40 H 0.522197 0.305728 0.789807 0.034 Uiso 1 1 calc R U . . .
C73 C 0.4275(5) 0.0379(5) 0.78709(18) 0.0259(13) Uani 1 1 d . . . . .
C61 C 0.8406(5) 0.1161(5) 0.71691(17) 0.0255(13) Uani 1 1 d . . . . .
C51 C 0.7356(5) -0.1395(5) 0.7042(2) 0.0302(15) Uani 1 1 d . . . . .
H51 H 0.718468 -0.137808 0.727735 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3029(5) 0.2297(5) 0.56301(19) 0.0293(14) Uani 1 1 d . . . . .
C39 C 0.5183(5) 0.2893(4) 0.73632(18) 0.0274(14) Uani 1 1 d . . . . .
H39 H 0.585968 0.275880 0.736442 0.033 Uiso 1 1 calc R U . . .
C77 C 0.2600(5) 0.0732(5) 0.7899(2) 0.0360(17) Uani 1 1 d . . . . .
H77 H 0.199152 0.098346 0.779336 0.043 Uiso 1 1 calc R U . . .
C65 C 1.0137(5) 0.0906(5) 0.7311(2) 0.0318(15) Uani 1 1 d . . . . .
H65 H 1.068290 0.047296 0.734616 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5257(6) 0.4897(5) 0.6797(2) 0.0343(16) Uani 1 1 d . . . . .
H33 H 0.501375 0.473662 0.701444 0.041 Uiso 1 1 calc R U . . .
C56 C 0.4442(5) -0.0044(5) 0.65079(18) 0.0265(13) Uani 1 1 d . . . . .
C38 C 0.4575(5) 0.2912(4) 0.70428(18) 0.0241(13) Uani 1 1 d . . . . .
C31 C 0.5740(5) 0.4413(5) 0.6238(2) 0.0356(16) Uani 1 1 d . . . . .
H31 H 0.584062 0.391233 0.607041 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7409(5) -0.0520(5) 0.68527(19) 0.0288(14) Uani 1 1 d . . . . .
C74 C 0.4338(5) 0.0019(5) 0.82195(19) 0.0294(14) Uani 1 1 d . . . . .
C20 C 0.2462(5) 0.4912(5) 0.5708(2) 0.0335(16) Uani 1 1 d . . . . .
C43 C 0.6115(5) 0.0240(5) 0.5679(2) 0.0329(15) Uani 1 1 d . . . . .
H43 H 0.652367 0.078435 0.575457 0.039 Uiso 1 1 calc R U . . .
C64 C 1.0273(6) 0.1917(5) 0.7347(2) 0.0389(18) Uani 1 1 d . . . . .
H64 H 1.090982 0.217924 0.740676 0.047 Uiso 1 1 calc R U . . .
C78 C 0.3394(5) 0.0752(5) 0.7709(2) 0.0298(15) Uani 1 1 d . . . . .
H78 H 0.333967 0.101157 0.747447 0.036 Uiso 1 1 calc R U . . .
C66 C 0.9205(5) 0.0523(5) 0.72249(19) 0.0286(14) Uani 1 1 d . . . . .
H66 H 0.911125 -0.017179 0.720372 0.034 Uiso 1 1 calc R U . . .
C52 C 0.7555(5) -0.2298(5) 0.6887(2) 0.0373(17) Uani 1 1 d . . . . .
H52 H 0.753592 -0.289406 0.701855 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0689(5) 0.2927(5) 0.5612(2) 0.0338(16) Uani 1 1 d . . . . .
H15 H 0.097568 0.230807 0.568233 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1233(5) 0.3766(5) 0.56186(18) 0.0295(14) Uani 1 1 d . . . . .
C62 C 0.8553(5) 0.2170(5) 0.72019(19) 0.0323(15) Uani 1 1 d . . . . .
H62 H 0.801334 0.260791 0.715909 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3543(6) -0.0010(6) 0.8410(2) 0.0393(17) Uani 1 1 d . . . . .
H75 H 0.359277 -0.026751 0.864500 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0826(5) 0.4701(5) 0.55240(19) 0.0334(16) Uani 1 1 d . . . . .
C57 C 0.4854(5) -0.0935(5) 0.6636(2) 0.0355(16) Uani 1 1 d . . . . .
H57 H 0.547796 -0.113147 0.657870 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3818(5) 0.3262(5) 0.7678(2) 0.0348(16) Uani 1 1 d . . . . .
H41 H 0.356053 0.339300 0.789540 0.042 Uiso 1 1 calc R U . . .
C63 C 0.9475(6) 0.2546(5) 0.7296(2) 0.0409(19) Uani 1 1 d . . . . .
H63 H 0.956446 0.323932 0.732592 0.049 Uiso 1 1 calc R U . . .
C48 C 0.6290(6) -0.0295(6) 0.5381(2) 0.0394(17) Uani 1 1 d . . . . .
H48 H 0.679856 -0.009695 0.524726 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4304(5) 0.1703(4) 0.60773(18) 0.0255(13) Uani 1 1 d . . . . .
C42 C 0.3201(6) 0.3265(5) 0.7359(2) 0.0370(17) Uani 1 1 d . . . . .
H42 H 0.252253 0.339011 0.735724 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5903(6) 0.5389(6) 0.6156(2) 0.0415(18) Uani 1 1 d . . . . .
H36 H 0.612898 0.555272 0.593577 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3357(5) 0.5396(6) 0.5782(2) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.394135 0.504491 0.585794 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3556(6) 0.0237(6) 0.6603(2) 0.0435(19) Uani 1 1 d . . . . .
H55 H 0.328013 0.085165 0.652164 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1598(5) 0.1521(7) 0.4808(2) 0.043(2) Uani 1 1 d . . . . .
C76 C 0.2670(5) 0.0354(6) 0.8242(2) 0.0402(18) Uani 1 1 d . . . . .
H76 H 0.210634 0.034441 0.836342 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0719(5) 0.3925(6) 0.5397(2) 0.0405(18) Uani 1 1 d . . . . .
H17 H -0.139836 0.396072 0.531886 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1592(5) 0.5427(5) 0.5578(2) 0.0354(16) Uani 1 1 d . . . . .
C18 C -0.0176(5) 0.4770(6) 0.5407(2) 0.0371(17) Uani 1 1 d . . . . .
H18 H -0.046626 0.538705 0.533601 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2009(6) 0.1328(6) 0.5164(2) 0.0431(19) Uani 1 1 d . . . . .
C58 C 0.4347(6) -0.1530(6) 0.6846(2) 0.046(2) Uani 1 1 d . . . . .
H58 H 0.462133 -0.214478 0.692750 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5436(7) 0.5869(6) 0.6716(2) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.535022 0.637093 0.688441 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2452(6) 0.2902(7) 0.5002(2) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.4952(6) -0.1355(5) 0.5462(2) 0.0400(18) Uani 1 1 d . . . . .
H46 H 0.454857 -0.190310 0.538722 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5738(6) 0.6127(6) 0.6394(2) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.583060 0.680176 0.633696 0.056 Uiso 1 1 calc R U . . .
C49 C 0.7653(5) -0.0550(5) 0.6509(2) 0.0354(16) Uani 1 1 d . . . . .
H49 H 0.770360 0.004988 0.638151 0.043 Uiso 1 1 calc R U . . .
C54 C 0.7827(7) -0.1448(6) 0.6348(3) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.797451 -0.146531 0.610934 0.059 Uiso 1 1 calc R U . . .
C47 C 0.5732(6) -0.1107(6) 0.5277(2) 0.0413(18) Uani 1 1 d . . . . .
H47 H 0.587523 -0.149528 0.508070 0.050 Uiso 1 1 calc R U . . .
C1 C 0.1889(5) 0.0475(6) 0.5335(3) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.214260 0.038916 0.557747 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2938(7) 0.3785(6) 0.4994(2) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.334797 0.402738 0.519431 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0306(6) 0.3010(6) 0.5498(2) 0.0396(18) Uani 1 1 d . . . . .
H16 H -0.070775 0.243718 0.548938 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1637(7) 0.6449(7) 0.5534(3) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.106821 0.680856 0.544550 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7781(7) -0.2323(6) 0.6541(2) 0.048(2) Uani 1 1 d . . . . .
H53 H 0.790556 -0.293922 0.643470 0.058 Uiso 1 1 calc R U . . .
C79 C 0.5652(6) -0.0607(7) 0.8687(2) 0.046(2) Uani 1 1 d . . . . .
H79A H 0.625702 -0.098185 0.867858 0.069 Uiso 1 1 calc R U . . .
H79B H 0.515493 -0.103780 0.877000 0.069 Uiso 1 1 calc R U . . .
H79C H 0.577614 -0.004632 0.884961 0.069 Uiso 1 1 calc R U . . .
C60 C 0.3053(6) -0.0364(7) 0.6818(3) 0.059(3) Uani 1 1 d . . . . .
H60 H 0.243544 -0.016660 0.688161 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1716(7) 0.3024(8) 0.4391(2) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.130722 0.277896 0.419133 0.068 Uiso 1 1 calc R U . . .
C59 C 0.3467(7) -0.1256(7) 0.6939(3) 0.060(3) Uani 1 1 d . . . . .
H59 H 0.313349 -0.167274 0.708672 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1884(7) 0.2490(7) 0.4712(2) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.3350(8) 0.6420(7) 0.5740(3) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.394311 0.677411 0.579734 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2519(8) 0.6939(7) 0.5620(3) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.254872 0.763704 0.559448 0.085 Uiso 1 1 calc R U . . .
C5 C 0.0984(7) -0.0153(8) 0.4800(3) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.064108 -0.068142 0.467641 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2197(8) 0.3955(9) 0.4386(3) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.210232 0.434630 0.417675 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2798(8) 0.4306(9) 0.4676(3) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.312398 0.491978 0.465804 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1365(7) -0.0298(8) 0.5140(3) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.128438 -0.091931 0.525009 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1074(7) 0.0743(9) 0.4623(3) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.078946 0.082678 0.438376 0.080 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
Br1 Cu1 2.4361(11) . ?
Cu1 P3 2.2653(19) . ?
Cu1 P2 2.2926(18) . ?
Cu1 P1 2.2705(17) . ?
P3 C67 1.824(7) . ?
P3 C61 1.835(7) . ?
P3 C50 1.840(7) . ?
P2 C44 1.830(7) . ?
P2 C56 1.824(7) . ?
P2 C29 1.833(7) . ?
P1 C32 1.839(6) . ?
P1 C28 1.844(7) . ?
P1 C38 1.831(6) . ?
N1 C72 1.362(9) . ?
N1 C74 1.401(8) . ?
N1 C79 1.456(9) . ?
N2 C26 1.421(8) . ?
N2 C20 1.406(9) . ?
N2 C13 1.409(9) . ?
N3 C25 1.415(9) . ?
N3 C2 1.393(10) . ?
N3 C8 1.457(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.399(9) . ?
C68 C67 1.392(9) . ?
C69 C72 1.422(9) . ?
C69 C73 1.457(9) . ?
C44 C45 1.395(9) . ?
C44 C43 1.377(10) . ?
C32 C33 1.400(9) . ?
C32 C31 1.376(10) . ?
C70 H70 0.9500 . ?
C70 C72 1.408(9) . ?
C70 C71 1.371(10) . ?
C26 C27 1.390(10) . ?
C26 C25 1.397(9) . ?
C30 H30 0.9500 . ?
C30 C25 1.411(9) . ?
C30 C29 1.380(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(10) . ?
C28 C27 1.395(9) . ?
C28 C29 1.396(9) . ?
C71 H71 0.9500 . ?
C71 C67 1.409(10) . ?
C27 H27 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.377(8) . ?
C37 C42 1.385(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.385(10) . ?
C40 C41 1.386(10) . ?
C73 C74 1.401(10) . ?
C73 C78 1.391(9) . ?
C61 C66 1.396(9) . ?
C61 C62 1.382(9) . ?
C51 H51 0.9500 . ?
C51 C50 1.389(9) . ?
C51 C52 1.397(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(10) . ?
C77 C76 1.388(11) . ?
C65 H65 0.9500 . ?
C65 C64 1.384(10) . ?
C65 C66 1.390(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(10) . ?
C56 C57 1.395(10) . ?
C56 C55 1.369(10) . ?
C31 H31 0.9500 . ?
C31 C36 1.380(10) . ?
C50 C49 1.385(10) . ?
C74 C75 1.384(10) . ?
C20 C21 1.397(10) . ?
C20 C19 1.424(10) . ?
C43 H43 0.9500 . ?
C43 C48 1.388(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.386(11) . ?
C78 H78 0.9500 . ?
C66 H66 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.382(12) . ?
C15 H15 0.9500 . ?
C15 C13 1.359(10) . ?
C15 C16 1.394(10) . ?
C13 C14 1.412(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(10) . ?
C14 C19 1.439(11) . ?
C14 C18 1.404(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(11) . ?
C63 H63 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.371(11) . ?
C42 H42 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(12) . ?
C55 H55 0.9500 . ?
C55 C60 1.393(11) . ?
C3 C2 1.426(12) . ?
C3 C7 1.427(14) . ?
C3 C6 1.415(13) . ?
C76 H76 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.364(12) . ?
C17 C16 1.398(11) . ?
C19 C24 1.393(11) . ?
C18 H18 0.9500 . ?
C2 C1 1.344(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.356(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(13) . ?
C8 C9 1.372(13) . ?
C8 C7 1.389(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(11) . ?
C35 H35 0.9500 . ?
C49 H49 0.9500 . ?
C49 C54 1.392(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.398(12) . ?
C47 H47 0.9500 . ?
C1 H1 0.9500 . ?
C1 C4 1.427(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(13) . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.390(14) . ?
C53 H53 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.388(12) . ?
C12 H12 0.9500 . ?
C12 C7 1.410(13) . ?
C12 C11 1.424(16) . ?
C59 H59 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(14) . ?
C23 H23 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.346(15) . ?
C5 C6 1.399(16) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(16) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 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
P3 Cu1 Br1 107.12(6) . . ?
P3 Cu1 P2 112.48(7) . . ?
P3 Cu1 P1 130.16(7) . . ?
P2 Cu1 Br1 109.93(6) . . ?
P1 Cu1 Br1 106.84(6) . . ?
P1 Cu1 P2 88.43(6) . . ?
C67 P3 Cu1 121.5(2) . . ?
C67 P3 C61 104.9(3) . . ?
C67 P3 C50 103.9(3) . . ?
C61 P3 Cu1 113.2(2) . . ?
C61 P3 C50 101.6(3) . . ?
C50 P3 Cu1 109.6(2) . . ?
C44 P2 Cu1 127.2(2) . . ?
C44 P2 C29 104.5(3) . . ?
C56 P2 Cu1 113.3(2) . . ?
C56 P2 C44 103.3(3) . . ?
C56 P2 C29 103.1(3) . . ?
C29 P2 Cu1 102.9(2) . . ?
C32 P1 Cu1 122.3(2) . . ?
C32 P1 C28 99.9(3) . . ?
C28 P1 Cu1 104.3(2) . . ?
C38 P1 Cu1 119.2(2) . . ?
C38 P1 C32 101.7(3) . . ?
C38 P1 C28 107.1(3) . . ?
C72 N1 C74 109.1(6) . . ?
C72 N1 C79 126.4(6) . . ?
C74 N1 C79 124.3(6) . . ?
C20 N2 C26 125.2(6) . . ?
C20 N2 C13 109.0(5) . . ?
C13 N2 C26 125.9(6) . . ?
C25 N3 C8 125.6(7) . . ?
C2 N3 C25 125.6(7) . . ?
C2 N3 C8 108.7(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 119.9(6) . . ?
C68 C69 C72 119.4(6) . . ?
C68 C69 C73 134.2(6) . . ?
C72 C69 C73 106.4(6) . . ?
C45 C44 P2 123.6(5) . . ?
C43 C44 P2 117.5(5) . . ?
C43 C44 C45 118.9(6) . . ?
C33 C32 P1 122.4(5) . . ?
C31 C32 P1 118.9(5) . . ?
C31 C32 C33 118.6(6) . . ?
C72 C70 H70 121.2 . . ?
C71 C70 H70 121.2 . . ?
C71 C70 C72 117.7(6) . . ?
C27 C26 N2 117.9(6) . . ?
C27 C26 C25 119.1(6) . . ?
C25 C26 N2 122.8(6) . . ?
N1 C72 C69 109.1(6) . . ?
N1 C72 C70 130.0(6) . . ?
C70 C72 C69 120.9(6) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C25 121.2(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45 119.8 . . ?
C27 C28 P1 121.9(5) . . ?
C27 C28 C29 119.0(6) . . ?
C29 C28 P1 118.8(5) . . ?
C70 C71 H71 118.5 . . ?
C70 C71 C67 122.9(6) . . ?
C67 C71 H71 118.5 . . ?
C68 C67 P3 118.3(5) . . ?
C68 C67 C71 119.1(6) . . ?
C71 C67 P3 122.5(5) . . ?
C26 C27 C28 121.7(6) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C38 C37 H37 119.3 . . ?
C38 C37 C42 121.4(7) . . ?
C42 C37 H37 119.3 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(7) . . ?
C41 C40 H40 120.0 . . ?
C74 C73 C69 106.3(6) . . ?
C78 C73 C69 133.8(6) . . ?
C78 C73 C74 119.7(6) . . ?
C66 C61 P3 122.0(5) . . ?
C62 C61 P3 118.5(5) . . ?
C62 C61 C66 119.4(6) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(7) . . ?
C52 C51 H51 119.9 . . ?
C26 C25 N3 121.8(6) . . ?
C26 C25 C30 118.9(6) . . ?
C30 C25 N3 119.2(6) . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C38 C39 H39 119.9 . . ?
C78 C77 H77 119.2 . . ?
C78 C77 C76 121.6(7) . . ?
C76 C77 H77 119.2 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(7) . . ?
C66 C65 H65 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C57 C56 P2 117.7(5) . . ?
C55 C56 P2 122.9(5) . . ?
C55 C56 C57 119.2(6) . . ?
C37 C38 P1 124.9(5) . . ?
C37 C38 C39 119.3(6) . . ?
C39 C38 P1 115.5(5) . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C36 121.5(7) . . ?
C36 C31 H31 119.2 . . ?
C51 C50 P3 123.6(5) . . ?
C49 C50 P3 116.7(5) . . ?
C49 C50 C51 119.7(6) . . ?
N1 C74 C73 109.1(6) . . ?
C75 C74 N1 128.3(7) . . ?
C75 C74 C73 122.6(6) . . ?
N2 C20 C19 108.2(6) . . ?
C21 C20 N2 129.8(6) . . ?
C21 C20 C19 122.0(7) . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C48 120.7(7) . . ?
C48 C43 H43 119.7 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.8(7) . . ?
C63 C64 H64 120.1 . . ?
C73 C78 H78 121.1 . . ?
C77 C78 C73 117.9(7) . . ?
C77 C78 H78 121.1 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.9(6) . . ?
C65 C66 H66 120.1 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(7) . . ?
C53 C52 H52 120.1 . . ?
C13 C15 H15 121.3 . . ?
C13 C15 C16 117.4(7) . . ?
C16 C15 H15 121.3 . . ?
N2 C13 C14 107.9(6) . . ?
C15 C13 N2 129.4(6) . . ?
C15 C13 C14 122.7(7) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(7) . . ?
C63 C62 H62 119.7 . . ?
C74 C75 H75 121.7 . . ?
C74 C75 C76 116.6(7) . . ?
C76 C75 H75 121.7 . . ?
C13 C14 C19 108.1(6) . . ?
C18 C14 C13 119.1(7) . . ?
C18 C14 C19 132.7(7) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.4(7) . . ?
C58 C57 H57 120.3 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.2(6) . . ?
C62 C63 H63 119.9 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.3(7) . . ?
C47 C48 H48 119.8 . . ?
C30 C29 P2 121.4(5) . . ?
C30 C29 C28 119.8(6) . . ?
C28 C29 P2 118.8(5) . . ?
C37 C42 C41 119.0(7) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.8(8) . . ?
C35 C36 H36 120.1 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.6(7) . . ?
C22 C21 H21 121.7 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C60 121.0(7) . . ?
C60 C55 H55 119.5 . . ?
C2 C3 C7 108.5(7) . . ?
C6 C3 C2 117.2(9) . . ?
C6 C3 C7 134.2(9) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 C77 121.6(7) . . ?
C75 C76 H76 119.2 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 121.9(7) . . ?
C16 C17 H17 119.0 . . ?
C20 C19 C14 106.9(6) . . ?
C24 C19 C20 118.6(8) . . ?
C24 C19 C14 134.6(7) . . ?
C14 C18 H18 121.0 . . ?
C17 C18 C14 118.1(7) . . ?
C17 C18 H18 121.0 . . ?
N3 C2 C3 107.2(8) . . ?
C1 C2 N3 128.9(8) . . ?
C1 C2 C3 123.9(8) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.5(7) . . ?
C59 C58 H58 119.3 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C9 C8 N3 128.2(8) . . ?
C9 C8 C7 124.3(9) . . ?
C7 C8 N3 107.2(8) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C36 C35 H35 120.5 . . ?
C34 C35 C36 119.0(7) . . ?
C34 C35 H35 120.5 . . ?
C50 C49 H49 119.6 . . ?
C50 C49 C54 120.7(7) . . ?
C54 C49 H49 119.6 . . ?
C49 C54 H54 120.4 . . ?
C49 C54 C53 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
C48 C47 C46 119.3(7) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C2 C1 H1 121.3 . . ?
C2 C1 C4 117.4(9) . . ?
C4 C1 H1 121.3 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.2(10) . . ?
C10 C9 H9 121.9 . . ?
C15 C16 C17 120.7(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(8) . . ?
C23 C24 H24 120.2 . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
N1 C79 H79A 109.5 . . ?
N1 C79 H79B 109.5 . . ?
N1 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C55 C60 H60 120.5 . . ?
C59 C60 C55 119.1(7) . . ?
C59 C60 H60 120.5 . . ?
C7 C12 H12 122.1 . . ?
C7 C12 C11 115.8(9) . . ?
C11 C12 H12 122.1 . . ?
C58 C59 C60 119.8(7) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C8 C7 C3 108.3(8) . . ?
C8 C7 C12 119.8(10) . . ?
C12 C7 C3 131.8(9) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(9) . . ?
C23 C22 H22 118.7 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(9) . . ?
C22 C23 H23 119.8 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(9) . . ?
C6 C5 H5 118.6 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(9) . . ?
C10 C11 H11 119.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(11) . . ?
C11 C10 H10 119.1 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C6 H6 120.9 . . ?
C5 C6 C3 118.3(10) . . ?
C5 C6 H6 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P3 C67 C68 18.2(6) . . . . ?
Cu1 P3 C67 C71 -163.6(4) . . . . ?
Cu1 P3 C61 C66 -136.9(5) . . . . ?
Cu1 P3 C61 C62 40.2(6) . . . . ?
Cu1 P3 C50 C51 -140.7(5) . . . . ?
Cu1 P3 C50 C49 39.1(6) . . . . ?
Cu1 P2 C44 C45 154.0(5) . . . . ?
Cu1 P2 C44 C43 -27.1(7) . . . . ?
Cu1 P2 C56 C57 -78.8(6) . . . . ?
Cu1 P2 C56 C55 95.2(7) . . . . ?
Cu1 P2 C29 C30 155.0(5) . . . . ?
Cu1 P2 C29 C28 -24.5(5) . . . . ?
Cu1 P1 C32 C33 -128.9(5) . . . . ?
Cu1 P1 C32 C31 55.7(6) . . . . ?
Cu1 P1 C28 C27 -163.6(5) . . . . ?
Cu1 P1 C28 C29 9.3(5) . . . . ?
Cu1 P1 C38 C37 -137.8(5) . . . . ?
Cu1 P1 C38 C39 49.1(5) . . . . ?
P3 C61 C66 C65 176.9(5) . . . . ?
P3 C61 C62 C63 -178.5(6) . . . . ?
P3 C50 C49 C54 -178.4(7) . . . . ?
P2 C44 C45 C46 -179.4(6) . . . . ?
P2 C44 C43 C48 -179.1(6) . . . . ?
P2 C56 C57 C58 176.4(7) . . . . ?
P2 C56 C55 C60 -175.5(8) . . . . ?
P1 C32 C33 C34 -178.8(6) . . . . ?
P1 C32 C31 C36 177.9(6) . . . . ?
P1 C28 C27 C26 171.6(5) . . . . ?
P1 C28 C29 P2 10.5(7) . . . . ?
P1 C28 C29 C30 -169.0(5) . . . . ?
N1 C74 C75 C76 175.8(7) . . . . ?
N2 C26 C27 C28 -179.2(6) . . . . ?
N2 C26 C25 N3 4.5(11) . . . . ?
N2 C26 C25 C30 -178.7(6) . . . . ?
N2 C20 C21 C22 -179.4(9) . . . . ?
N2 C20 C19 C14 0.7(8) . . . . ?
N2 C20 C19 C24 -179.6(7) . . . . ?
N2 C13 C14 C19 -0.4(8) . . . . ?
N2 C13 C14 C18 -179.7(6) . . . . ?
N3 C2 C1 C4 -177.9(8) . . . . ?
N3 C8 C9 C10 175.7(7) . . . . ?
N3 C8 C7 C3 -0.9(9) . . . . ?
N3 C8 C7 C12 -178.9(7) . . . . ?
C68 C69 C72 N1 -178.6(6) . . . . ?
C68 C69 C72 C70 1.4(9) . . . . ?
C68 C69 C73 C74 179.1(7) . . . . ?
C68 C69 C73 C78 -5.8(13) . . . . ?
C69 C68 C67 P3 178.0(5) . . . . ?
C69 C68 C67 C71 -0.3(9) . . . . ?
C69 C73 C74 N1 0.4(7) . . . . ?
C69 C73 C74 C75 177.9(7) . . . . ?
C69 C73 C78 C77 -175.9(7) . . . . ?
C44 P2 C56 C57 62.2(6) . . . . ?
C44 P2 C56 C55 -123.8(7) . . . . ?
C44 P2 C29 C30 20.7(6) . . . . ?
C44 P2 C29 C28 -158.9(5) . . . . ?
C44 C45 C46 C47 -0.7(12) . . . . ?
C44 C43 C48 C47 -2.6(12) . . . . ?
C32 P1 C28 C27 -36.4(6) . . . . ?
C32 P1 C28 C29 136.5(5) . . . . ?
C32 P1 C38 C37 84.4(6) . . . . ?
C32 P1 C38 C39 -88.7(5) . . . . ?
C32 C33 C34 C35 3.6(13) . . . . ?
C32 C31 C36 C35 -1.6(12) . . . . ?
C70 C71 C67 P3 -177.2(5) . . . . ?
C70 C71 C67 C68 1.0(10) . . . . ?
C26 N2 C20 C21 0.2(13) . . . . ?
C26 N2 C20 C19 178.0(6) . . . . ?
C26 N2 C13 C15 4.6(12) . . . . ?
C26 N2 C13 C14 -178.1(6) . . . . ?
C72 N1 C74 C73 0.6(8) . . . . ?
C72 N1 C74 C75 -176.7(7) . . . . ?
C72 C69 C73 C74 -1.2(7) . . . . ?
C72 C69 C73 C78 173.9(7) . . . . ?
C72 C70 C71 C67 -0.4(10) . . . . ?
C45 C44 C43 C48 -0.1(11) . . . . ?
C45 C46 C47 C48 -2.1(13) . . . . ?
C28 P1 C32 C33 117.2(6) . . . . ?
C28 P1 C32 C31 -58.3(6) . . . . ?
C28 P1 C38 C37 -19.9(6) . . . . ?
C28 P1 C38 C39 167.0(5) . . . . ?
C71 C70 C72 N1 179.3(6) . . . . ?
C71 C70 C72 C69 -0.8(9) . . . . ?
C67 P3 C61 C66 88.5(6) . . . . ?
C67 P3 C61 C62 -94.5(6) . . . . ?
C67 P3 C50 C51 -9.5(7) . . . . ?
C67 P3 C50 C49 170.3(6) . . . . ?
C67 C68 C69 C72 -0.9(9) . . . . ?
C67 C68 C69 C73 178.8(7) . . . . ?
C27 C26 C25 N3 -170.6(7) . . . . ?
C27 C26 C25 C30 6.2(10) . . . . ?
C27 C28 C29 P2 -176.3(5) . . . . ?
C27 C28 C29 C30 4.1(9) . . . . ?
C40 C39 C38 P1 171.9(5) . . . . ?
C40 C39 C38 C37 -1.6(9) . . . . ?
C40 C41 C42 C37 -0.7(11) . . . . ?
C73 C69 C72 N1 1.6(7) . . . . ?
C73 C69 C72 C70 -178.3(6) . . . . ?
C73 C74 C75 C76 -1.2(12) . . . . ?
C61 P3 C67 C68 148.1(5) . . . . ?
C61 P3 C67 C71 -33.7(6) . . . . ?
C61 P3 C50 C51 99.2(6) . . . . ?
C61 P3 C50 C49 -80.9(6) . . . . ?
C61 C62 C63 C64 2.2(13) . . . . ?
C51 C50 C49 C54 1.4(12) . . . . ?
C51 C52 C53 C54 1.1(13) . . . . ?
C25 N3 C2 C3 -179.6(6) . . . . ?
C25 N3 C2 C1 1.7(13) . . . . ?
C25 N3 C8 C9 5.9(12) . . . . ?
C25 N3 C8 C7 179.3(7) . . . . ?
C25 C26 C27 C28 -3.9(10) . . . . ?
C25 C30 C29 P2 178.7(5) . . . . ?
C25 C30 C29 C28 -1.7(10) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C65 C64 C63 C62 -1.5(13) . . . . ?
C33 C32 C31 C36 2.3(11) . . . . ?
C33 C34 C35 C36 -2.8(14) . . . . ?
C56 P2 C44 C45 20.5(7) . . . . ?
C56 P2 C44 C43 -160.6(6) . . . . ?
C56 P2 C29 C30 -87.0(6) . . . . ?
C56 P2 C29 C28 93.5(5) . . . . ?
C56 C57 C58 C59 -1.7(14) . . . . ?
C56 C55 C60 C59 0.6(16) . . . . ?
C38 P1 C32 C33 7.2(6) . . . . ?
C38 P1 C32 C31 -168.2(5) . . . . ?
C38 P1 C28 C27 69.1(6) . . . . ?
C38 P1 C28 C29 -117.9(5) . . . . ?
C38 C37 C42 C41 -0.7(10) . . . . ?
C31 C32 C33 C34 -3.3(11) . . . . ?
C31 C36 C35 C34 1.8(13) . . . . ?
C50 P3 C67 C68 -105.7(5) . . . . ?
C50 P3 C67 C71 72.6(6) . . . . ?
C50 P3 C61 C66 -19.5(6) . . . . ?
C50 P3 C61 C62 157.6(6) . . . . ?
C50 C51 C52 C53 -1.6(11) . . . . ?
C50 C49 C54 C53 -2.0(13) . . . . ?
C74 N1 C72 C69 -1.4(7) . . . . ?
C74 N1 C72 C70 178.5(7) . . . . ?
C74 C73 C78 C77 -1.3(10) . . . . ?
C74 C75 C76 C77 -0.2(12) . . . . ?
C20 N2 C26 C27 48.3(10) . . . . ?
C20 N2 C26 C25 -126.9(8) . . . . ?
C20 N2 C13 C15 -176.4(7) . . . . ?
C20 N2 C13 C14 0.9(8) . . . . ?
C20 C21 C22 C23 -2.3(17) . . . . ?
C20 C19 C24 C23 -0.6(14) . . . . ?
C43 C44 C45 C46 1.8(11) . . . . ?
C43 C48 C47 C46 3.7(13) . . . . ?
C64 C65 C66 C61 0.9(11) . . . . ?
C78 C73 C74 N1 -175.5(6) . . . . ?
C78 C73 C74 C75 2.0(11) . . . . ?
C78 C77 C76 C75 0.8(12) . . . . ?
C66 C61 C62 C63 -1.4(11) . . . . ?
C66 C65 C64 C63 -0.1(12) . . . . ?
C52 C51 C50 P3 -179.8(5) . . . . ?
C52 C51 C50 C49 0.4(10) . . . . ?
C15 C13 C14 C19 177.1(7) . . . . ?
C15 C13 C14 C18 -2.2(11) . . . . ?
C13 N2 C26 C27 -132.9(7) . . . . ?
C13 N2 C26 C25 52.0(10) . . . . ?
C13 N2 C20 C21 -178.8(8) . . . . ?
C13 N2 C20 C19 -1.0(8) . . . . ?
C13 C15 C16 C17 -0.3(12) . . . . ?
C13 C14 C19 C20 -0.2(8) . . . . ?
C13 C14 C19 C24 -179.7(9) . . . . ?
C13 C14 C18 C17 1.5(11) . . . . ?
C62 C61 C66 C65 -0.2(10) . . . . ?
C14 C19 C24 C23 178.9(10) . . . . ?
C57 C56 C55 C60 -1.5(13) . . . . ?
C57 C58 C59 C60 0.8(17) . . . . ?
C41 C40 C39 C38 0.2(10) . . . . ?
C29 P2 C44 C45 -87.1(6) . . . . ?
C29 P2 C44 C43 91.8(6) . . . . ?
C29 P2 C56 C57 170.7(6) . . . . ?
C29 P2 C56 C55 -15.2(7) . . . . ?
C29 C30 C25 N3 173.4(6) . . . . ?
C29 C30 C25 C26 -3.5(10) . . . . ?
C29 C28 C27 C26 -1.3(10) . . . . ?
C42 C37 C38 P1 -171.0(5) . . . . ?
C42 C37 C38 C39 1.8(10) . . . . ?
C21 C20 C19 C14 178.7(7) . . . . ?
C21 C20 C19 C24 -1.7(12) . . . . ?
C21 C22 C23 C24 0.1(19) . . . . ?
C55 C56 C57 C58 2.1(12) . . . . ?
C55 C60 C59 C58 -0.2(18) . . . . ?
C3 C2 C1 C4 3.7(12) . . . . ?
C76 C77 C78 C73 0.0(11) . . . . ?
C19 C20 C21 C22 3.1(13) . . . . ?
C19 C14 C18 C17 -177.6(8) . . . . ?
C19 C24 C23 C22 1.4(17) . . . . ?
C18 C14 C19 C20 178.9(8) . . . . ?
C18 C14 C19 C24 -0.6(16) . . . . ?
C18 C17 C16 C15 -0.4(12) . . . . ?
C2 N3 C25 C26 -133.0(8) . . . . ?
C2 N3 C25 C30 50.1(10) . . . . ?
C2 N3 C8 C9 -171.2(8) . . . . ?
C2 N3 C8 C7 2.1(8) . . . . ?
C2 C3 C7 C8 -0.6(9) . . . . ?
C2 C3 C7 C12 177.1(9) . . . . ?
C2 C3 C6 C5 0.6(13) . . . . ?
C2 C1 C4 C5 -2.1(14) . . . . ?
C8 N3 C25 C26 50.2(10) . . . . ?
C8 N3 C25 C30 -126.6(7) . . . . ?
C8 N3 C2 C3 -2.5(8) . . . . ?
C8 N3 C2 C1 178.9(8) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
C49 C54 C53 C52 0.7(14) . . . . ?
C9 C8 C7 C3 172.8(7) . . . . ?
C9 C8 C7 C12 -5.2(13) . . . . ?
C16 C15 C13 N2 178.5(7) . . . . ?
C16 C15 C13 C14 1.5(11) . . . . ?
C16 C17 C18 C14 -0.2(12) . . . . ?
C79 N1 C72 C69 -178.1(7) . . . . ?
C79 N1 C72 C70 1.8(12) . . . . ?
C79 N1 C74 C73 177.4(7) . . . . ?
C79 N1 C74 C75 0.1(12) . . . . ?
C12 C11 C10 C9 -2.3(14) . . . . ?
C7 C3 C2 N3 1.9(9) . . . . ?
C7 C3 C2 C1 -179.3(8) . . . . ?
C7 C3 C6 C5 175.7(9) . . . . ?
C7 C8 C9 C10 3.4(12) . . . . ?
C7 C12 C11 C10 0.6(13) . . . . ?
C11 C12 C7 C3 -174.5(9) . . . . ?
C11 C12 C7 C8 3.0(12) . . . . ?
C4 C5 C6 C3 0.9(15) . . . . ?
C6 C3 C2 N3 178.3(7) . . . . ?
C6 C3 C2 C1 -3.0(12) . . . . ?
C6 C3 C7 C8 -176.1(9) . . . . ?
C6 C3 C7 C12 1.6(16) . . . . ?
C6 C5 C4 C1 -0.2(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 681.1 189.1 '4 CH2Cl2'
2 0.500 -0.500 0.500 681.1 189.1 '4 CH2Cl2'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_li-cz-s1-cl
_database_code_depnum_ccdc_archive 'CCDC 2282050'
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C79 H58 Cl Cu N3 P3'
_chemical_formula_sum            'C79 H58 Cl Cu N3 P3'
_chemical_formula_weight         1241.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.87700(10)
_cell_length_b                   13.53800(10)
_cell_length_c                   37.2607(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.2860(10)
_cell_angle_gamma                90
_cell_volume                     6943.53(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4810
_cell_measurement_theta_min      3.2620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            52922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.791
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  92.00   0.50    0.07    --   47.70  44.00  63.00   94
  2  ω     94.00 178.00   0.50    0.28    --  106.49  61.00 120.00  168
  3  ω     93.00 178.00   0.50    0.28    --  106.49  44.00  63.00  170
  4  ω     96.00 140.00   0.50    0.28    --  106.49  30.00-180.00   88
  5  ω     40.00  75.00   0.50    0.28    --  106.49 -94.00 -60.00   70
  6  ω     77.00 104.00   0.50    0.28    --  106.49 -94.00 -60.00   54
  7  ω     53.00 105.00   0.50    0.28    --  106.49 -94.00   0.00  104
  8  ω     35.00  81.00   0.50    0.28    --  106.49 -94.00  30.00   92
  9  ω     56.00 100.00   0.50    0.28    --  106.49 -94.00  60.00   88
 10  ω     40.00 101.00   0.50    0.28    --  106.49 -77.00 150.00  122
 11  ω     44.00  70.00   0.50    0.28    --  106.49 -61.00 150.00   52
 12  ω     34.00  67.00   0.50    0.28    --  106.49 -61.00  60.00   66
 13  ω     36.00  62.00   0.50    0.28    --  106.49 -61.00   0.00   52
 14  ω     40.00  71.00   0.50    0.28    --  106.49 -61.00 -60.00   62
 15  ω     44.00  69.00   0.50    0.28    --  106.49 -61.00 -90.00   50
 16  ω     40.00  82.00   0.50    0.28    --  106.49 -77.00-120.00   84
 17  ω     -9.00  17.00   0.50    0.07    --   47.70 -44.00 -86.00   52
 18  ω     37.00  70.00   0.50    0.28    --  106.49 -61.00-180.00   66
 19  ω    -27.00  28.00   0.50    0.07    --  -47.70  19.00-150.00  110
 20  ω    -43.00 -18.00   0.50    0.28    --  -86.25  45.00-120.00   50
 21  ω    -49.00 -22.00   0.50    0.28    --  -86.25  45.00 -90.00   54
 22  ω    -42.00  24.00   0.50    0.07    --  -47.70  44.00  63.00  132
 23  ω    -49.00 -24.00   0.50    0.28    --  -86.25  44.00  63.00   50
 24  ω   -140.00-115.00   0.50    0.28    --  -86.25 -44.00 -86.00   50
 25  ω   -120.00 -53.00   0.50    0.07    --  -47.70 -44.00 -86.00  134
 26  ω   -111.00 -74.00   0.50    0.07    --  -47.70-125.00-150.00   74
 27  ω   -113.00 -73.00   0.50    0.07    --  -47.70-125.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0902214000
_diffrn_orient_matrix_UB_12      -0.0616945000
_diffrn_orient_matrix_UB_13      0.0140884000
_diffrn_orient_matrix_UB_21      0.0390673000
_diffrn_orient_matrix_UB_22      0.0126955000
_diffrn_orient_matrix_UB_23      -0.0366092000
_diffrn_orient_matrix_UB_31      0.0535452000
_diffrn_orient_matrix_UB_32      0.0947359000
_diffrn_orient_matrix_UB_33      0.0141080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12950
_reflns_number_total             14156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         14156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+5.1022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1057
_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:
 C12(H12), C51(H51), C54(H54), C67(H67), C10(H10), C25(H25), C34(H34),
 C64(H64), C9(H9), C46(H46), C44(H44), C32(H32), C66(H66), C37(H37), C21(H21),
 C18(H18), C72(H72), C24(H24), C35(H35), C19(H19), C4(H4), C36(H36), C79(H79),
 C39(H39), C1(H1), C60(H60), C49(H49), C15(H15), C31(H31), C43(H43), C65(H65),
 C2(H2), C27(H27), C48(H48), C17(H17), C3(H3), C68(H68), C23(H23), C56(H56),
 C16(H16), C22(H22), C59(H59), C47(H47), C42(H42), C75(H75), C78(H78), C40(H40),
  C41(H41), C74(H74), C30(H30), C77(H77), C73(H73), C28(H28), C58(H58), C29(H29)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_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 0.63502(2) 0.83253(2) 0.66002(2) 0.01566(7) Uani 1 1 d . . . . .
Cl1 Cl 0.74388(3) 0.77116(3) 0.62367(2) 0.02250(9) Uani 1 1 d . . . . .
P3 P 0.51792(3) 0.92217(3) 0.62487(2) 0.01427(9) Uani 1 1 d . . . . .
P2 P 0.52077(3) 0.71516(3) 0.66503(2) 0.01478(9) Uani 1 1 d . . . . .
P1 P 0.72086(3) 0.92558(3) 0.70340(2) 0.01555(9) Uani 1 1 d . . . . .
N2 N 0.22598(10) 0.60567(10) 0.57195(4) 0.0177(3) Uani 1 1 d . . . . .
N3 N 0.24844(10) 0.78025(10) 0.52744(4) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.53431(11) 1.03881(11) 0.83283(4) 0.0206(3) Uani 1 1 d . . . . .
C45 C 0.53634(11) 0.99729(12) 0.58566(4) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.74199(11) 1.04783(12) 0.68451(5) 0.0174(3) Uani 1 1 d . . . . .
C52 C 0.29455(11) 0.68131(12) 0.58257(4) 0.0165(3) Uani 1 1 d . . . . .
C53 C 0.30391(11) 0.76620(12) 0.56161(4) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.59181(12) 1.01246(12) 0.80669(4) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.57313(12) 0.94286(12) 0.74608(4) 0.0172(3) Uani 1 1 d . . . . .
H12 H 0.533456 0.916403 0.725695 0.021 Uiso 1 1 calc R U . . .
C51 C 0.35741(11) 0.66882(12) 0.61450(4) 0.0166(3) Uani 1 1 d . . . . .
H51 H 0.352554 0.610663 0.628421 0.020 Uiso 1 1 calc R U . . .
C54 C 0.37011(12) 0.83898(12) 0.57463(4) 0.0165(3) Uani 1 1 d . . . . .
H54 H 0.373631 0.898091 0.561111 0.020 Uiso 1 1 calc R U . . .
C7 C 0.53214(12) 0.97091(12) 0.77675(5) 0.0174(3) Uani 1 1 d . . . . .
C33 C 0.45943(12) 0.71092(12) 0.70537(4) 0.0174(3) Uani 1 1 d . . . . .
C71 C 0.19875(12) 0.86689(13) 0.51614(5) 0.0197(3) Uani 1 1 d . . . . .
C38 C 0.54124(11) 0.58331(12) 0.65748(5) 0.0182(3) Uani 1 1 d . . . . .
C26 C 0.44430(12) 1.00160(12) 0.65006(4) 0.0176(3) Uani 1 1 d . . . . .
C67 C -0.01472(13) 0.51666(14) 0.54077(5) 0.0229(4) Uani 1 1 d . . . . .
H67 H -0.043499 0.454170 0.534768 0.027 Uiso 1 1 calc R U . . .
C50 C 0.42716(11) 0.73932(12) 0.62655(4) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.84564(12) 0.88284(12) 0.71653(4) 0.0174(3) Uani 1 1 d . . . . .
C61 C 0.24725(12) 0.50478(13) 0.57144(5) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.73116(12) 0.99253(12) 0.77617(5) 0.0190(3) Uani 1 1 d . . . . .
H10 H 0.799276 0.997763 0.775746 0.023 Uiso 1 1 calc R U . . .
C11 C 0.67265(12) 0.95386(12) 0.74550(5) 0.0179(3) Uani 1 1 d . . . . .
C25 C 0.73783(13) 1.13618(13) 0.70350(5) 0.0223(3) Uani 1 1 d . . . . .
H25 H 0.724390 1.135052 0.727869 0.027 Uiso 1 1 calc R U . . .
C69 C 0.24034(12) 0.71379(13) 0.49846(5) 0.0197(3) Uani 1 1 d . . . . .
C63 C 0.12619(12) 0.61801(13) 0.56084(4) 0.0180(3) Uani 1 1 d . . . . .
C34 C 0.51994(12) 0.70879(12) 0.73850(5) 0.0190(3) Uani 1 1 d . . . . .
H34 H 0.587903 0.718423 0.738995 0.023 Uiso 1 1 calc R U . . .
C64 C 0.07050(12) 0.70380(13) 0.55869(5) 0.0201(3) Uani 1 1 d . . . . .
H64 H 0.098626 0.766367 0.565047 0.024 Uiso 1 1 calc R U . . .
C55 C 0.43129(11) 0.82731(12) 0.60695(4) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.69217(12) 1.02299(13) 0.80679(5) 0.0195(3) Uani 1 1 d . . . . .
H9 H 0.731996 1.049953 0.827049 0.023 Uiso 1 1 calc R U . . .
C46 C 0.48057(13) 1.08053(14) 0.57482(5) 0.0246(4) Uani 1 1 d . . . . .
H46 H 0.428437 1.099355 0.587600 0.029 Uiso 1 1 calc R U . . .
C76 C 0.15560(12) 0.85440(14) 0.48004(5) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.43430(12) 0.96961(12) 0.78629(5) 0.0189(3) Uani 1 1 d . . . . .
C44 C 0.61207(13) 0.97038(13) 0.56635(5) 0.0223(4) Uani 1 1 d . . . . .
H44 H 0.651065 0.914518 0.573721 0.027 Uiso 1 1 calc R U . . .
C62 C 0.08456(12) 0.52457(13) 0.55277(5) 0.0197(3) Uani 1 1 d . . . . .
C5 C 0.43905(13) 1.01301(13) 0.82089(5) 0.0206(3) Uani 1 1 d . . . . .
C57 C 0.16112(13) 0.45233(13) 0.55938(5) 0.0209(3) Uani 1 1 d . . . . .
C32 C 0.35925(12) 0.69973(13) 0.70513(5) 0.0208(3) Uani 1 1 d . . . . .
H32 H 0.317105 0.704019 0.683004 0.025 Uiso 1 1 calc R U . . .
C66 C -0.07006(13) 0.60180(15) 0.53785(5) 0.0247(4) Uani 1 1 d . . . . .
H66 H -0.137593 0.597681 0.529615 0.030 Uiso 1 1 calc R U . . .
C37 C 0.32159(13) 0.68239(14) 0.73722(5) 0.0252(4) Uani 1 1 d . . . . .
H37 H 0.253593 0.673385 0.736900 0.030 Uiso 1 1 calc R U . . .
C21 C 0.76062(13) 1.05049(13) 0.64869(5) 0.0223(4) Uani 1 1 d . . . . .
H21 H 0.763599 0.990647 0.635562 0.027 Uiso 1 1 calc R U . . .
C18 C 1.01842(13) 0.91224(14) 0.72916(5) 0.0243(4) Uani 1 1 d . . . . .
H18 H 1.071553 0.956992 0.732311 0.029 Uiso 1 1 calc R U . . .
C72 C 0.18812(12) 0.95450(14) 0.53502(5) 0.0241(4) Uani 1 1 d . . . . .
H72 H 0.214528 0.961366 0.559693 0.029 Uiso 1 1 calc R U . . .
C70 C 0.18120(12) 0.75675(14) 0.46904(5) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.75325(14) 1.22593(13) 0.68698(5) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.751301 1.285821 0.700152 0.030 Uiso 1 1 calc R U . . .
C35 C 0.48124(13) 0.69272(13) 0.77058(5) 0.0217(3) Uani 1 1 d . . . . .
H35 H 0.522584 0.691822 0.792939 0.026 Uiso 1 1 calc R U . . .
C19 C 0.92397(12) 0.94796(13) 0.72161(5) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.912826 1.017135 0.719910 0.025 Uiso 1 1 calc R U . . .
C4 C 0.35720(13) 1.02210(14) 0.83904(5) 0.0250(4) Uani 1 1 d . . . . .
H4 H 0.360512 1.053901 0.861895 0.030 Uiso 1 1 calc R U . . .
C36 C 0.38217(14) 0.67800(14) 0.76993(5) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.355737 0.664949 0.791752 0.030 Uiso 1 1 calc R U . . .
C79 C 0.16305(14) 0.70410(15) 0.43656(5) 0.0276(4) Uani 1 1 d . . . . .
H79 H 0.121472 0.730618 0.416670 0.033 Uiso 1 1 calc R U . . .
C39 C 0.58074(13) 0.55607(14) 0.62638(5) 0.0249(4) Uani 1 1 d . . . . .
H39 H 0.600084 0.605471 0.610660 0.030 Uiso 1 1 calc R U . . .
C1 C 0.34613(13) 0.93197(13) 0.76957(5) 0.0223(4) Uani 1 1 d . . . . .
H1 H 0.341563 0.902944 0.746206 0.027 Uiso 1 1 calc R U . . .
C60 C 0.33577(13) 0.45616(14) 0.57962(5) 0.0254(4) Uani 1 1 d . . . . .
H60 H 0.394062 0.491753 0.586748 0.030 Uiso 1 1 calc R U . . .
C49 C 0.63072(14) 1.02480(15) 0.53641(5) 0.0262(4) Uani 1 1 d . . . . .
H49 H 0.681214 1.004941 0.522983 0.031 Uiso 1 1 calc R U . . .
C15 C 0.86303(14) 0.78168(13) 0.71935(5) 0.0246(4) Uani 1 1 d . . . . .
H15 H 0.810227 0.736601 0.715732 0.029 Uiso 1 1 calc R U . . .
C31 C 0.48746(13) 1.08793(13) 0.66474(5) 0.0231(4) Uani 1 1 d . . . . .
H31 H 0.551494 1.104546 0.660414 0.028 Uiso 1 1 calc R U . . .
C43 C 0.51617(14) 0.51010(14) 0.68077(5) 0.0257(4) Uani 1 1 d . . . . .
H43 H 0.489591 0.527783 0.702152 0.031 Uiso 1 1 calc R U . . .
C65 C -0.02825(13) 0.69388(14) 0.54680(5) 0.0236(4) Uani 1 1 d . . . . .
H65 H -0.068183 0.751113 0.544728 0.028 Uiso 1 1 calc R U . . .
C2 C 0.26515(13) 0.93804(14) 0.78801(5) 0.0263(4) Uani 1 1 d . . . . .
H2 H 0.204931 0.911558 0.777255 0.032 Uiso 1 1 calc R U . . .
C27 C 0.35077(14) 0.97771(15) 0.65677(6) 0.0281(4) Uani 1 1 d . . . . .
H27 H 0.320889 0.918560 0.647217 0.034 Uiso 1 1 calc R U . . .
C48 C 0.57604(15) 1.10784(15) 0.52606(5) 0.0291(4) Uani 1 1 d . . . . .
H48 H 0.589547 1.145648 0.505802 0.035 Uiso 1 1 calc R U . . .
C17 C 1.03495(14) 0.81173(15) 0.73208(5) 0.0277(4) Uani 1 1 d . . . . .
H17 H 1.099451 0.787480 0.737267 0.033 Uiso 1 1 calc R U . . .
C3 C 0.27098(13) 0.98252(15) 0.82213(5) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.214406 0.985694 0.834011 0.033 Uiso 1 1 calc R U . . .
C68 C 0.28592(13) 0.62335(14) 0.49569(5) 0.0241(4) Uani 1 1 d . . . . .
H68 H 0.327653 0.596407 0.515455 0.029 Uiso 1 1 calc R U . . .
C23 C 0.77142(14) 1.22782(14) 0.65135(6) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.781558 1.289175 0.640038 0.033 Uiso 1 1 calc R U . . .
C56 C 0.16366(15) 0.34933(14) 0.55653(6) 0.0288(4) Uani 1 1 d . . . . .
H56 H 0.106280 0.313305 0.548395 0.035 Uiso 1 1 calc R U . . .
C13 C 0.56638(14) 1.08802(15) 0.86689(5) 0.0269(4) Uani 1 1 d . . . . .
H13A H 0.572209 1.039505 0.886566 0.040 Uiso 1 1 calc R U . . .
H13B H 0.518918 1.138655 0.871426 0.040 Uiso 1 1 calc R U . . .
H13C H 0.629652 1.119116 0.865664 0.040 Uiso 1 1 calc R U . . .
C16 C 0.95761(15) 0.74625(15) 0.72745(6) 0.0318(4) Uani 1 1 d . . . . .
H16 H 0.969045 0.677230 0.729805 0.038 Uiso 1 1 calc R U . . .
C22 C 0.77492(15) 1.14030(15) 0.63199(5) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.787017 1.141853 0.607470 0.035 Uiso 1 1 calc R U . . .
C59 C 0.33582(15) 0.35373(15) 0.57700(6) 0.0324(4) Uani 1 1 d . . . . .
H59 H 0.395075 0.318858 0.583021 0.039 Uiso 1 1 calc R U . . .
C47 C 0.50141(16) 1.13559(15) 0.54541(6) 0.0311(4) Uani 1 1 d . . . . .
H47 H 0.464199 1.192912 0.538436 0.037 Uiso 1 1 calc R U . . .
C42 C 0.52985(17) 0.41126(15) 0.67289(6) 0.0363(5) Uani 1 1 d . . . . .
H42 H 0.514121 0.361642 0.689215 0.044 Uiso 1 1 calc R U . . .
C75 C 0.10458(14) 0.93277(16) 0.46215(6) 0.0303(4) Uani 1 1 d . . . . .
H75 H 0.075306 0.925585 0.437826 0.036 Uiso 1 1 calc R U . . .
C78 C 0.20631(15) 0.61333(16) 0.43383(5) 0.0311(4) Uani 1 1 d . . . . .
H78 H 0.194032 0.577013 0.411912 0.037 Uiso 1 1 calc R U . . .
C40 C 0.59192(14) 0.45703(15) 0.61830(6) 0.0301(4) Uani 1 1 d . . . . .
H40 H 0.617374 0.438931 0.596733 0.036 Uiso 1 1 calc R U . . .
C41 C 0.56630(15) 0.38466(15) 0.64138(6) 0.0329(5) Uani 1 1 d . . . . .
H41 H 0.573639 0.316911 0.635662 0.040 Uiso 1 1 calc R U . . .
C74 C 0.09732(14) 1.02045(16) 0.48024(6) 0.0342(5) Uani 1 1 d . . . . .
H74 H 0.064444 1.074663 0.467980 0.041 Uiso 1 1 calc R U . . .
C30 C 0.43769(15) 1.14962(15) 0.68558(6) 0.0313(4) Uani 1 1 d . . . . .
H30 H 0.467823 1.207967 0.695764 0.038 Uiso 1 1 calc R U . . .
C77 C 0.26813(15) 0.57383(15) 0.46291(5) 0.0293(4) Uani 1 1 d . . . . .
H77 H 0.298499 0.511888 0.460148 0.035 Uiso 1 1 calc R U . . .
C73 C 0.13761(14) 1.03113(15) 0.51645(6) 0.0315(4) Uani 1 1 d . . . . .
H73 H 0.130198 1.091970 0.528508 0.038 Uiso 1 1 calc R U . . .
C28 C 0.30118(16) 1.04064(17) 0.67750(7) 0.0405(5) Uani 1 1 d . . . . .
H28 H 0.237176 1.024386 0.681968 0.049 Uiso 1 1 calc R U . . .
C58 C 0.25098(16) 0.30076(15) 0.56575(6) 0.0347(5) Uani 1 1 d . . . . .
H58 H 0.253269 0.230741 0.564407 0.042 Uiso 1 1 calc R U . . .
C29 C 0.34388(17) 1.12626(17) 0.69160(7) 0.0401(5) Uani 1 1 d . . . . .
H29 H 0.309091 1.169320 0.705453 0.048 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 Cl1 2.3078(5) . ?
Cu1 P3 2.2997(4) . ?
Cu1 P2 2.2692(5) . ?
Cu1 P1 2.2649(5) . ?
P3 C45 1.8246(17) . ?
P3 C26 1.8231(17) . ?
P3 C55 1.8266(17) . ?
P2 C33 1.8197(17) . ?
P2 C38 1.8347(17) . ?
P2 C50 1.8380(16) . ?
P1 C20 1.8365(17) . ?
P1 C14 1.8324(17) . ?
P1 C11 1.8224(17) . ?
N2 C52 1.420(2) . ?
N2 C61 1.398(2) . ?
N2 C63 1.404(2) . ?
N3 C53 1.415(2) . ?
N3 C71 1.398(2) . ?
N3 C69 1.399(2) . ?
N1 C8 1.382(2) . ?
N1 C5 1.385(2) . ?
N1 C13 1.452(2) . ?
C45 C46 1.397(2) . ?
C45 C44 1.395(2) . ?
C20 C25 1.394(2) . ?
C20 C21 1.392(2) . ?
C52 C53 1.405(2) . ?
C52 C51 1.393(2) . ?
C53 C54 1.392(2) . ?
C8 C7 1.419(2) . ?
C8 C9 1.400(2) . ?
C12 H12 0.9500 . ?
C12 C7 1.392(2) . ?
C12 C11 1.392(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.392(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(2) . ?
C7 C6 1.447(2) . ?
C33 C34 1.403(2) . ?
C33 C32 1.397(2) . ?
C71 C76 1.411(2) . ?
C71 C72 1.396(3) . ?
C38 C39 1.393(3) . ?
C38 C43 1.390(3) . ?
C26 C31 1.393(2) . ?
C26 C27 1.391(2) . ?
C67 H67 0.9500 . ?
C67 C62 1.398(2) . ?
C67 C66 1.382(3) . ?
C50 C55 1.402(2) . ?
C14 C19 1.394(2) . ?
C14 C15 1.392(2) . ?
C61 C57 1.414(2) . ?
C61 C60 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(2) . ?
C10 C9 1.386(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(3) . ?
C69 C70 1.409(2) . ?
C69 C68 1.388(3) . ?
C63 C64 1.392(2) . ?
C63 C62 1.407(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(2) . ?
C9 H9 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C76 C70 1.442(3) . ?
C76 C75 1.397(3) . ?
C6 C5 1.411(2) . ?
C6 C1 1.397(2) . ?
C44 H44 0.9500 . ?
C44 C49 1.388(3) . ?
C62 C57 1.442(3) . ?
C5 C4 1.399(2) . ?
C57 C56 1.399(3) . ?
C32 H32 0.9500 . ?
C32 C37 1.384(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.398(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C18 C17 1.382(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(3) . ?
C70 C79 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C36 H36 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.377(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.390(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(3) . ?
C65 H65 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.400(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C3 H3 0.9500 . ?
C68 H68 0.9500 . ?
C68 C77 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(3) . ?
C56 H56 0.9500 . ?
C56 C58 1.383(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.397(3) . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.384(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.375(3) . ?
C78 H78 0.9500 . ?
C78 C77 1.400(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(3) . ?
C41 H41 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.401(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C77 H77 0.9500 . ?
C73 H73 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.375(3) . ?
C58 H58 0.9500 . ?
C29 H29 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
P3 Cu1 Cl1 108.886(17) . . ?
P2 Cu1 Cl1 108.207(18) . . ?
P2 Cu1 P3 88.037(16) . . ?
P1 Cu1 Cl1 107.155(17) . . ?
P1 Cu1 P3 112.496(18) . . ?
P1 Cu1 P2 129.819(18) . . ?
C45 P3 Cu1 126.12(5) . . ?
C45 P3 C55 104.58(7) . . ?
C26 P3 Cu1 114.82(5) . . ?
C26 P3 C45 103.18(8) . . ?
C26 P3 C55 102.54(8) . . ?
C55 P3 Cu1 102.82(5) . . ?
C33 P2 Cu1 119.67(6) . . ?
C33 P2 C38 101.17(8) . . ?
C33 P2 C50 106.96(7) . . ?
C38 P2 Cu1 123.04(6) . . ?
C38 P2 C50 99.29(8) . . ?
C50 P2 Cu1 104.07(5) . . ?
C20 P1 Cu1 108.83(6) . . ?
C14 P1 Cu1 114.12(6) . . ?
C14 P1 C20 101.27(8) . . ?
C11 P1 Cu1 120.93(6) . . ?
C11 P1 C20 103.55(8) . . ?
C11 P1 C14 105.90(8) . . ?
C61 N2 C52 124.99(14) . . ?
C61 N2 C63 108.32(14) . . ?
C63 N2 C52 126.69(14) . . ?
C71 N3 C53 125.10(14) . . ?
C71 N3 C69 108.59(14) . . ?
C69 N3 C53 126.13(14) . . ?
C8 N1 C5 108.74(14) . . ?
C8 N1 C13 126.44(15) . . ?
C5 N1 C13 124.79(15) . . ?
C46 C45 P3 123.52(13) . . ?
C44 C45 P3 117.30(13) . . ?
C44 C45 C46 119.16(16) . . ?
C25 C20 P1 124.03(13) . . ?
C21 C20 P1 116.67(13) . . ?
C21 C20 C25 119.27(16) . . ?
C53 C52 N2 122.77(15) . . ?
C51 C52 N2 118.38(15) . . ?
C51 C52 C53 118.81(15) . . ?
C52 C53 N3 122.16(15) . . ?
C54 C53 N3 118.56(15) . . ?
C54 C53 C52 119.28(15) . . ?
N1 C8 C7 108.98(15) . . ?
N1 C8 C9 129.42(15) . . ?
C9 C8 C7 121.59(15) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C7 119.55(15) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.76(15) . . ?
C50 C51 H51 119.1 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.62(15) . . ?
C55 C54 H54 119.2 . . ?
C8 C7 C6 106.49(15) . . ?
C12 C7 C8 119.68(15) . . ?
C12 C7 C6 133.82(15) . . ?
C34 C33 P2 115.92(12) . . ?
C32 C33 P2 124.56(13) . . ?
C32 C33 C34 119.18(16) . . ?
N3 C71 C76 108.66(15) . . ?
C72 C71 N3 129.82(16) . . ?
C72 C71 C76 121.52(16) . . ?
C39 C38 P2 118.04(13) . . ?
C43 C38 P2 122.81(14) . . ?
C43 C38 C39 119.11(17) . . ?
C31 C26 P3 117.12(13) . . ?
C27 C26 P3 123.51(14) . . ?
C27 C26 C31 119.28(16) . . ?
C62 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
C66 C67 C62 118.48(17) . . ?
C51 C50 P2 121.54(12) . . ?
C51 C50 C55 119.15(15) . . ?
C55 C50 P2 119.07(12) . . ?
C19 C14 P1 122.06(13) . . ?
C15 C14 P1 118.67(13) . . ?
C15 C14 C19 119.15(16) . . ?
N2 C61 C57 108.88(15) . . ?
C60 C61 N2 129.83(16) . . ?
C60 C61 C57 121.26(16) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.06(16) . . ?
C12 C11 P1 117.66(13) . . ?
C12 C11 C10 119.71(15) . . ?
C10 C11 P1 122.48(13) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.41(17) . . ?
C24 C25 H25 119.8 . . ?
N3 C69 C70 108.48(16) . . ?
C68 C69 N3 129.19(16) . . ?
C68 C69 C70 122.15(17) . . ?
N2 C63 C62 108.59(15) . . ?
C64 C63 N2 129.49(16) . . ?
C64 C63 C62 121.87(15) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.48(16) . . ?
C35 C34 H34 119.8 . . ?
C63 C64 H64 121.5 . . ?
C63 C64 C65 117.06(16) . . ?
C65 C64 H64 121.5 . . ?
C54 C55 P3 122.50(13) . . ?
C54 C55 C50 119.10(15) . . ?
C50 C55 P3 118.39(12) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.36(15) . . ?
C10 C9 H9 121.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.92(17) . . ?
C47 C46 H46 120.0 . . ?
C71 C76 C70 106.91(15) . . ?
C75 C76 C71 119.46(18) . . ?
C75 C76 C70 133.54(18) . . ?
C5 C6 C7 106.45(15) . . ?
C1 C6 C7 133.72(16) . . ?
C1 C6 C5 119.75(16) . . ?
C45 C44 H44 119.8 . . ?
C49 C44 C45 120.34(17) . . ?
C49 C44 H44 119.8 . . ?
C67 C62 C63 119.90(16) . . ?
C67 C62 C57 132.67(17) . . ?
C63 C62 C57 107.43(15) . . ?
N1 C5 C6 109.31(15) . . ?
N1 C5 C4 128.52(16) . . ?
C4 C5 C6 122.13(16) . . ?
C61 C57 C62 106.77(15) . . ?
C56 C57 C61 119.75(17) . . ?
C56 C57 C62 133.47(17) . . ?
C33 C32 H32 120.1 . . ?
C37 C32 C33 119.80(16) . . ?
C37 C32 H32 120.1 . . ?
C67 C66 H66 119.5 . . ?
C67 C66 C65 121.03(16) . . ?
C65 C66 H66 119.5 . . ?
C32 C37 H37 119.6 . . ?
C32 C37 C36 120.77(17) . . ?
C36 C37 H37 119.6 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.38(17) . . ?
C22 C21 H21 119.8 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.04(17) . . ?
C71 C72 H72 121.2 . . ?
C73 C72 C71 117.58(18) . . ?
C73 C72 H72 121.2 . . ?
C69 C70 C76 107.30(15) . . ?
C79 C70 C69 119.06(18) . . ?
C79 C70 C76 133.56(18) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.88(17) . . ?
C23 C24 H24 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.92(17) . . ?
C36 C35 H35 120.0 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.39(17) . . ?
C18 C19 H19 119.8 . . ?
C5 C4 H4 121.5 . . ?
C3 C4 C5 116.91(17) . . ?
C3 C4 H4 121.5 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.78(17) . . ?
C35 C36 H36 120.1 . . ?
C70 C79 H79 120.5 . . ?
C78 C79 C70 119.08(18) . . ?
C78 C79 H79 120.5 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.21(18) . . ?
C40 C39 H39 119.9 . . ?
C6 C1 H1 120.8 . . ?
C2 C1 C6 118.34(17) . . ?
C2 C1 H1 120.8 . . ?
C61 C60 H60 121.2 . . ?
C59 C60 C61 117.66(17) . . ?
C59 C60 H60 121.2 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.25(17) . . ?
C48 C49 H49 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.28(17) . . ?
C16 C15 H15 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.43(17) . . ?
C30 C31 H31 119.8 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.23(19) . . ?
C42 C43 H43 119.9 . . ?
C64 C65 C66 121.61(17) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.09(17) . . ?
C3 C2 H2 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.78(18) . . ?
C28 C27 H27 120.1 . . ?
C49 C48 H48 120.2 . . ?
C49 C48 C47 119.63(17) . . ?
C47 C48 H48 120.2 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.12(17) . . ?
C16 C17 H17 119.9 . . ?
C4 C3 C2 121.74(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C69 C68 H68 121.3 . . ?
C77 C68 C69 117.37(18) . . ?
C77 C68 H68 121.3 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.31(17) . . ?
C22 C23 H23 119.8 . . ?
C57 C56 H56 120.5 . . ?
C58 C56 C57 118.99(18) . . ?
C58 C56 H56 120.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.99(18) . . ?
C17 C16 H16 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.74(18) . . ?
C23 C22 H22 120.1 . . ?
C60 C59 H59 119.2 . . ?
C60 C59 C58 121.69(19) . . ?
C58 C59 H59 119.2 . . ?
C46 C47 C48 120.67(18) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.3(2) . . ?
C41 C42 H42 119.8 . . ?
C76 C75 H75 120.5 . . ?
C74 C75 C76 119.08(18) . . ?
C74 C75 H75 120.5 . . ?
C79 C78 H78 119.5 . . ?
C79 C78 C77 120.91(18) . . ?
C77 C78 H78 119.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.42(19) . . ?
C41 C40 H40 119.8 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.66(18) . . ?
C40 C41 H41 120.2 . . ?
C75 C74 H74 119.5 . . ?
C75 C74 C73 121.07(18) . . ?
C73 C74 H74 119.5 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.96(18) . . ?
C29 C30 H30 120.0 . . ?
C68 C77 C78 121.32(19) . . ?
C68 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C72 C73 C74 121.20(19) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.61(19) . . ?
C29 C28 H28 119.7 . . ?
C56 C58 C59 120.60(19) . . ?
C56 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.92(19) . . ?
C28 C29 H29 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 P3 C45 C46 -151.18(13) . . . . ?
Cu1 P3 C45 C44 27.19(16) . . . . ?
Cu1 P3 C26 C31 74.94(14) . . . . ?
Cu1 P3 C26 C27 -101.54(16) . . . . ?
Cu1 P3 C55 C54 -154.61(13) . . . . ?
Cu1 P3 C55 C50 24.95(13) . . . . ?
Cu1 P2 C33 C34 -52.46(14) . . . . ?
Cu1 P2 C33 C32 134.27(13) . . . . ?
Cu1 P2 C38 C39 -48.30(15) . . . . ?
Cu1 P2 C38 C43 133.83(13) . . . . ?
Cu1 P2 C50 C51 163.01(12) . . . . ?
Cu1 P2 C50 C55 -11.36(14) . . . . ?
Cu1 P1 C20 C25 140.65(13) . . . . ?
Cu1 P1 C20 C21 -37.60(14) . . . . ?
Cu1 P1 C14 C19 136.63(13) . . . . ?
Cu1 P1 C14 C15 -39.40(16) . . . . ?
Cu1 P1 C11 C12 -18.64(16) . . . . ?
Cu1 P1 C11 C10 165.85(12) . . . . ?
P3 C45 C46 C47 177.80(15) . . . . ?
P3 C45 C44 C49 -179.44(14) . . . . ?
P3 C26 C31 C30 -177.05(16) . . . . ?
P3 C26 C27 C28 177.35(18) . . . . ?
P2 C33 C34 C35 -171.66(13) . . . . ?
P2 C33 C32 C37 170.19(14) . . . . ?
P2 C38 C39 C40 -175.94(14) . . . . ?
P2 C38 C43 C42 177.42(16) . . . . ?
P2 C50 C55 P3 -9.51(18) . . . . ?
P2 C50 C55 C54 170.07(12) . . . . ?
P1 C20 C25 C24 -178.95(14) . . . . ?
P1 C20 C21 C22 178.31(14) . . . . ?
P1 C14 C19 C18 -175.59(14) . . . . ?
P1 C14 C15 C16 176.70(15) . . . . ?
N2 C52 C53 N3 -3.0(2) . . . . ?
N2 C52 C53 C54 177.31(15) . . . . ?
N2 C52 C51 C50 179.46(15) . . . . ?
N2 C61 C57 C62 -0.71(19) . . . . ?
N2 C61 C57 C56 -179.99(16) . . . . ?
N2 C61 C60 C59 179.63(19) . . . . ?
N2 C63 C64 C65 -179.58(16) . . . . ?
N2 C63 C62 C67 -179.59(15) . . . . ?
N2 C63 C62 C57 0.40(19) . . . . ?
N3 C53 C54 C55 -175.96(15) . . . . ?
N3 C71 C76 C70 -0.63(19) . . . . ?
N3 C71 C76 C75 -177.62(16) . . . . ?
N3 C71 C72 C73 177.36(18) . . . . ?
N3 C69 C70 C76 2.32(19) . . . . ?
N3 C69 C70 C79 179.44(15) . . . . ?
N3 C69 C68 C77 -177.11(17) . . . . ?
N1 C8 C7 C12 176.93(15) . . . . ?
N1 C8 C7 C6 -2.01(19) . . . . ?
N1 C8 C9 C10 -178.09(17) . . . . ?
N1 C5 C4 C3 -174.54(18) . . . . ?
C45 P3 C26 C31 -65.89(15) . . . . ?
C45 P3 C26 C27 117.63(16) . . . . ?
C45 P3 C55 C54 -21.47(16) . . . . ?
C45 P3 C55 C50 158.10(13) . . . . ?
C45 C46 C47 C48 1.3(3) . . . . ?
C45 C44 C49 C48 1.8(3) . . . . ?
C20 P1 C14 C19 19.89(16) . . . . ?
C20 P1 C14 C15 -156.14(14) . . . . ?
C20 P1 C11 C12 103.47(14) . . . . ?
C20 P1 C11 C10 -72.03(15) . . . . ?
C20 C25 C24 C23 0.9(3) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C52 N2 C61 C57 -179.95(15) . . . . ?
C52 N2 C61 C60 -2.0(3) . . . . ?
C52 N2 C63 C64 -2.4(3) . . . . ?
C52 N2 C63 C62 -179.91(15) . . . . ?
C52 C53 C54 C55 3.7(2) . . . . ?
C52 C51 C50 P2 -171.31(13) . . . . ?
C52 C51 C50 C55 3.1(2) . . . . ?
C53 N3 C71 C76 177.43(15) . . . . ?
C53 N3 C71 C72 -3.1(3) . . . . ?
C53 N3 C69 C70 -178.03(15) . . . . ?
C53 N3 C69 C68 -2.9(3) . . . . ?
C53 C52 C51 C50 1.7(2) . . . . ?
C53 C54 C55 P3 -179.35(12) . . . . ?
C53 C54 C55 C50 1.1(2) . . . . ?
C8 N1 C5 C6 -0.3(2) . . . . ?
C8 N1 C5 C4 177.16(18) . . . . ?
C8 C7 C6 C5 1.76(19) . . . . ?
C8 C7 C6 C1 -174.65(19) . . . . ?
C12 C7 C6 C5 -176.96(18) . . . . ?
C12 C7 C6 C1 6.6(3) . . . . ?
C51 C52 C53 N3 174.60(15) . . . . ?
C51 C52 C53 C54 -5.1(2) . . . . ?
C51 C50 C55 P3 175.98(12) . . . . ?
C51 C50 C55 C54 -4.4(2) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C7 C12 C11 P1 -175.05(13) . . . . ?
C7 C12 C11 C10 0.6(2) . . . . ?
C7 C6 C5 N1 -0.91(19) . . . . ?
C7 C6 C5 C4 -178.59(17) . . . . ?
C7 C6 C1 C2 175.57(19) . . . . ?
C33 P2 C38 C39 174.78(13) . . . . ?
C33 P2 C38 C43 -3.09(16) . . . . ?
C33 P2 C50 C51 -69.40(15) . . . . ?
C33 P2 C50 C55 116.23(13) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C33 C32 C37 C36 1.4(3) . . . . ?
C71 N3 C53 C52 132.83(17) . . . . ?
C71 N3 C53 C54 -47.5(2) . . . . ?
C71 N3 C69 C70 -2.75(18) . . . . ?
C71 N3 C69 C68 172.43(17) . . . . ?
C71 C76 C70 C69 -1.04(19) . . . . ?
C71 C76 C70 C79 -177.56(19) . . . . ?
C71 C76 C75 C74 -0.2(3) . . . . ?
C71 C72 C73 C74 1.0(3) . . . . ?
C38 P2 C33 C34 86.32(14) . . . . ?
C38 P2 C33 C32 -86.95(16) . . . . ?
C38 P2 C50 C51 35.38(15) . . . . ?
C38 P2 C50 C55 -138.99(13) . . . . ?
C38 C39 C40 C41 -1.6(3) . . . . ?
C38 C43 C42 C41 -1.6(3) . . . . ?
C26 P3 C45 C46 -16.39(16) . . . . ?
C26 P3 C45 C44 161.99(13) . . . . ?
C26 P3 C55 C54 85.94(15) . . . . ?
C26 P3 C55 C50 -94.49(14) . . . . ?
C26 C31 C30 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C67 C62 C57 C61 -179.83(18) . . . . ?
C67 C62 C57 C56 -0.7(3) . . . . ?
C67 C66 C65 C64 0.6(3) . . . . ?
C50 P2 C33 C34 -170.26(13) . . . . ?
C50 P2 C33 C32 16.48(17) . . . . ?
C50 P2 C38 C39 65.30(14) . . . . ?
C50 P2 C38 C43 -112.58(15) . . . . ?
C14 P1 C20 C25 -98.80(15) . . . . ?
C14 P1 C20 C21 82.95(14) . . . . ?
C14 P1 C11 C12 -150.40(13) . . . . ?
C14 P1 C11 C10 34.09(16) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C61 N2 C52 C53 130.44(18) . . . . ?
C61 N2 C52 C51 -47.2(2) . . . . ?
C61 N2 C63 C64 176.61(17) . . . . ?
C61 N2 C63 C62 -0.84(18) . . . . ?
C61 C57 C56 C58 0.2(3) . . . . ?
C61 C60 C59 C58 1.5(3) . . . . ?
C11 P1 C20 C25 10.80(16) . . . . ?
C11 P1 C20 C21 -167.45(13) . . . . ?
C11 P1 C14 C19 -87.88(15) . . . . ?
C11 P1 C14 C15 96.08(15) . . . . ?
C11 C12 C7 C8 1.5(2) . . . . ?
C11 C12 C7 C6 -179.94(18) . . . . ?
C11 C10 C9 C8 1.2(3) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C69 N3 C53 C52 -52.6(2) . . . . ?
C69 N3 C53 C54 127.03(17) . . . . ?
C69 N3 C71 C76 2.09(19) . . . . ?
C69 N3 C71 C72 -178.43(17) . . . . ?
C69 C70 C79 C78 -2.3(3) . . . . ?
C69 C68 C77 C78 -0.3(3) . . . . ?
C63 N2 C52 C53 -50.6(2) . . . . ?
C63 N2 C52 C51 131.71(17) . . . . ?
C63 N2 C61 C57 0.97(19) . . . . ?
C63 N2 C61 C60 178.88(18) . . . . ?
C63 C64 C65 C66 0.8(3) . . . . ?
C63 C62 C57 C61 0.19(19) . . . . ?
C63 C62 C57 C56 179.3(2) . . . . ?
C34 C33 C32 C37 -2.9(3) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C64 C63 C62 C67 2.7(3) . . . . ?
C64 C63 C62 C57 -177.29(16) . . . . ?
C55 P3 C45 C46 90.54(16) . . . . ?
C55 P3 C45 C44 -91.08(14) . . . . ?
C55 P3 C26 C31 -174.37(14) . . . . ?
C55 P3 C26 C27 9.15(17) . . . . ?
C9 C8 C7 C12 -2.3(3) . . . . ?
C9 C8 C7 C6 178.77(15) . . . . ?
C9 C10 C11 P1 173.45(13) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C46 C45 C44 C49 -1.0(3) . . . . ?
C76 C71 C72 C73 -3.2(3) . . . . ?
C76 C70 C79 C78 173.88(18) . . . . ?
C76 C75 C74 C73 -1.9(3) . . . . ?
C6 C5 C4 C3 2.7(3) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C44 C49 C48 C47 -1.0(3) . . . . ?
C62 C67 C66 C65 -0.3(3) . . . . ?
C62 C63 C64 C65 -2.4(2) . . . . ?
C62 C57 C56 C58 -178.9(2) . . . . ?
C5 N1 C8 C7 1.48(19) . . . . ?
C5 N1 C8 C9 -179.38(17) . . . . ?
C5 C6 C1 C2 -0.5(3) . . . . ?
C5 C4 C3 C2 -1.8(3) . . . . ?
C57 C61 C60 C59 -2.7(3) . . . . ?
C57 C56 C58 C59 -1.3(3) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C32 C37 C36 C35 1.1(3) . . . . ?
C66 C67 C62 C63 -1.3(2) . . . . ?
C66 C67 C62 C57 178.74(18) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C18 C17 C16 C15 0.9(3) . . . . ?
C72 C71 C76 C70 179.84(16) . . . . ?
C72 C71 C76 C75 2.8(3) . . . . ?
C70 C69 C68 C77 -2.5(3) . . . . ?
C70 C76 C75 C74 -176.23(19) . . . . ?
C70 C79 C78 C77 -0.4(3) . . . . ?
C24 C23 C22 C21 -0.4(3) . . . . ?
C19 C14 C15 C16 0.5(3) . . . . ?
C19 C18 C17 C16 0.1(3) . . . . ?
C79 C78 C77 C68 1.7(3) . . . . ?
C39 C38 C43 C42 -0.4(3) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C1 C6 C5 N1 176.11(16) . . . . ?
C1 C6 C5 C4 -1.6(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C60 C61 C57 C62 -178.84(16) . . . . ?
C60 C61 C57 C56 1.9(3) . . . . ?
C60 C59 C58 C56 0.5(4) . . . . ?
C49 C48 C47 C46 -0.5(3) . . . . ?
C15 C14 C19 C18 0.4(3) . . . . ?
C31 C26 C27 C28 0.9(3) . . . . ?
C31 C30 C29 C28 1.4(4) . . . . ?
C43 C38 C39 C40 2.0(3) . . . . ?
C43 C42 C41 C40 2.0(3) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C17 C18 C19 C14 -0.7(3) . . . . ?
C68 C69 C70 C76 -173.27(16) . . . . ?
C68 C69 C70 C79 3.8(3) . . . . ?
C13 N1 C8 C7 -176.88(17) . . . . ?
C13 N1 C8 C9 2.3(3) . . . . ?
C13 N1 C5 C6 178.06(17) . . . . ?
C13 N1 C5 C4 -4.5(3) . . . . ?
C75 C76 C70 C69 175.35(19) . . . . ?
C75 C76 C70 C79 -1.2(4) . . . . ?
C75 C74 C73 C72 1.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 703.2 114.7 '3 CH2CL2'
2 0.500 0.500 0.500 703.2 114.7 '3 CH2CL2'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_wza-s2-cl
_database_code_depnum_ccdc_archive 'CCDC 2284139'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H53 Cl Cu N2 P3, 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H59 Cl7 Cu N2 P3'
_chemical_formula_weight         1392.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Cu Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.05020(10)
_cell_length_b                   14.4627(2)
_cell_length_c                   24.4386(3)
_cell_angle_alpha                106.0020(10)
_cell_angle_beta                 95.2810(10)
_cell_angle_gamma                97.9430(10)
_cell_volume                     3350.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32628
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      76.1990
_cell_measurement_theta_min      3.2080
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.603
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   0.50    0.24    --  106.49  45.00-150.00  168
  2  ω     94.00 173.00   0.50    0.24    --  106.49  30.00 -90.00  158
  3  ω     95.00 168.00   0.50    0.24    --  106.49  45.00   0.00  146
  4  ω    117.00 173.00   0.50    0.24    --  106.49  15.00 120.00  112
  5  ω    147.00 173.00   0.50    0.24    --  106.49  61.00 150.00   52
  6  ω     99.00 132.00   0.50    0.24    --  106.49  61.00 150.00   66
  7  ω    106.00 135.00   0.50    0.24    --  106.49 139.00 156.00   58
  8  ω    114.00 139.00   0.50    0.24    --  106.49 130.00 -16.00   50
  9  ω     95.00 127.00   0.50    0.24    --  106.49 125.00 -60.00   64
 10  ω    135.00 177.00   0.50    0.24    --  106.49 125.00 -60.00   84
 11  ω    -26.00  27.00   0.50    0.06    --  -47.70  19.00 -60.00  106
 12  ω    -25.00  26.00   0.50    0.06    --  -47.70  19.00   0.00  102
 13  ω    -26.00  28.00   0.50    0.06    --  -47.70  19.00  60.00  108
 14  ω    -40.00 -15.00   0.50    0.24    --  -86.25  45.00 120.00   50
 15  ω    -18.00   9.00   0.50    0.06    --  -47.70  19.00 150.00   54
 16  ω     37.00  67.00   0.50    0.24    --  106.49 -61.00  60.00   60
 17  ω     34.00  59.00   0.50    0.24    --  106.49 -61.00  90.00   50
 18  ω     41.00  68.00   0.50    0.24    --  106.49 -61.00 120.00   54
 19  ω     36.00  61.00   0.50    0.24    --  106.49 -61.00 150.00   50
 20  ω    -18.00  25.00   0.50    0.06    --   47.70 -19.00 150.00   86
 21  ω     43.00  88.00   0.50    0.24    --  106.49 -77.00 120.00   90
 22  ω     45.00 106.00   0.50    0.24    --  106.49 -77.00   0.00  122
 23  ω     41.00  66.00   0.50    0.24    --  106.49 -61.00 -60.00   50
 24  ω     39.00  68.00   0.50    0.24    --  106.49 -61.00 -90.00   58
 25  ω     39.00  71.00   0.50    0.24    --  106.49 -61.00-120.00   64
 26  ω    121.00 177.00   0.50    0.24    --  106.49 125.00   0.00  112
 27  ω     76.00 104.00   0.50    0.24    --  106.49 -94.00  90.00   56
 28  ω     87.00 122.00   0.50    0.24    --  106.49-139.00  96.00   70
 29  ω     46.00 103.00   0.50    0.06    --   47.70-139.00  96.00  114
 30  ω     67.00 104.00   0.50    0.24    --  106.49 -94.00 -30.00   74
 31  ω     78.00 113.00   0.50    0.24    --  106.49-130.00 -89.00   70
 32  ω     37.00  94.00   0.50    0.06    --   47.70-130.00 -89.00  114
 33  ω     35.00 111.00   0.50    0.24    --  106.49-125.00 -60.00  152
 34  ω     35.00 106.00   0.50    0.24    --  106.49-107.00 -30.34  142
 35  ω     81.00 108.00   0.50    0.24    --  106.49-125.00 120.00   54
 36  ω     35.00  60.00   0.50    0.24    --  106.49-125.00 120.00   50
 37  ω     46.00 107.00   0.50    0.24    --  106.49-104.00 140.18  122
 38  ω     37.00  69.00   0.50    0.24    --  106.49 -94.00  90.00   64
 39  ω     59.00  84.00   0.50    0.24    --  106.49 -94.00  30.00   50
 40  ω    -88.00 -63.00   0.50    0.24    --  -86.25 -77.00 -60.00   50
 41  ω   -104.00 -69.00   0.50    0.24    --  -86.25 -77.00   0.00   70
 42  ω   -104.00 -72.00   0.50    0.24    --  -86.25 -61.00 -30.00   64
 43  ω   -135.00-109.00   0.50    0.24    --  -86.25 -61.00 -30.00   52
 44  ω   -149.00-116.00   0.50    0.24    --  -86.25 -77.00   0.00   66
 45  ω   -159.00-107.00   0.50    0.24    --  -86.25 -77.00 -60.00  104
 46  ω   -115.00 -72.00   0.50    0.06    --  -47.70-130.00 -89.00   86
 47  ω   -137.00 -99.00   0.50    0.24    --  -86.25-130.00 -89.00   76
 48  ω   -102.00 -73.00   0.50    0.06    --  -47.70-139.00  96.00   58
 49  ω   -115.00 -75.00   0.50    0.06    --  -47.70-125.00 120.00   80
 50  ω   -116.00 -90.00   0.50    0.24    --  -86.25-139.00  96.00   52
 51  ω    -76.00 -51.00   0.50    0.06    --  -47.70 139.00 156.00   50
 52  ω    -82.00 -57.00   0.50    0.24    --  -86.25 139.00 156.00   50
 53  ω    -77.00 -52.00   0.50    0.06    --  -47.70 130.00 -16.00   50
 54  ω    -77.00 -52.00   0.50    0.24    --  -86.25 130.00 -16.00   50
 55  ω    -41.00 -16.00   0.50    0.24    --  -86.25 125.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0563992000
_diffrn_orient_matrix_UB_12      -0.0837674000
_diffrn_orient_matrix_UB_13      -0.0397000000
_diffrn_orient_matrix_UB_21      0.0746537000
_diffrn_orient_matrix_UB_22      -0.0184264000
_diffrn_orient_matrix_UB_23      0.0529220000
_diffrn_orient_matrix_UB_31      -0.1251248000
_diffrn_orient_matrix_UB_32      -0.0727492000
_diffrn_orient_matrix_UB_33      0.0023813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11664
_reflns_number_total             13539
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.101
_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)+(0.1475P)²+3.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2362
_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:
 C9(H9A,H9B), C73(H73A,H73B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C24(H24), C36(H36), C38(H38), C40(H40), C44(H44), C48(H48),
 C50(H50), C54(H54), C58(H58), C60(H60), C62(H62), C64(H64), C66(H66), C68(H68),
  C70(H70), C72(H72), C74(H74), C75(H75), C19(H19), C39(H39), C5(H5), C21(H21),
 C43(H43), C11(H11), C45(H45), C23(H23), C47(H47), C3(H3), C49(H49), C25(H25),
 C51(H51), C13(H13), C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C29(H29),
 C59(H59), C15(H15), C61(H61), C31(H31), C63(H63), C2(H2), C65(H65), C33(H33),
 C67(H67), C17(H17), C69(H69), C35(H35), C71(H71)
;
_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 0.64854(4) 0.37466(3) 0.66837(2) 0.02262(15) Uani 1 1 d . . . . .
P3 P 0.56443(7) 0.40562(5) 0.75412(3) 0.02105(18) Uani 1 1 d . . . . .
P2 P 0.59502(7) 0.51804(5) 0.66002(3) 0.01986(18) Uani 1 1 d . . . . .
P1 P 0.58528(8) 0.23159(6) 0.59833(3) 0.02343(19) Uani 1 1 d . . . . .
Cl1 Cl 0.88140(8) 0.38926(6) 0.68246(4) 0.0338(2) Uani 1 1 d . . . . .
Cl6 Cl 0.10687(18) 0.05741(12) 0.78411(7) 0.0796(4) Uani 1 1 d . . . . .
Cl5 Cl 1.38236(18) 0.54568(15) 0.94524(7) 0.0898(5) Uani 1 1 d . . . . .
Cl4 Cl 1.09476(19) 0.55074(16) 0.93920(9) 0.0975(6) Uani 1 1 d . . . . .
Cl3 Cl 1.1939(3) 0.67222(19) 0.77186(15) 0.1565(14) Uani 1 1 d . . . . .
Cl7 Cl -0.0248(5) -0.14155(16) 0.73300(11) 0.1832(19) Uani 1 1 d . . . . .
Cl2 Cl 0.9657(3) 0.6404(3) 0.82774(16) 0.1616(13) Uani 1 1 d . . . . .
N2 N 0.6461(3) 0.84723(19) 0.82502(12) 0.0260(5) Uani 1 1 d . . . . .
N1 N 0.5996(3) 0.7446(2) 0.91022(11) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.5840(3) 0.5394(2) 0.77739(13) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.3843(3) 0.3655(2) 0.75444(13) 0.0255(6) Uani 1 1 d . . . . .
C6 C 0.7000(3) 0.6023(2) 0.63129(13) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.6131(3) 0.6908(2) 0.75252(13) 0.0238(6) Uani 1 1 d . . . . .
H8 H 0.622064 0.724744 0.724484 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4247(3) 0.5096(2) 0.62451(13) 0.0236(6) Uani 1 1 d . . . . .
C12 C 0.5883(3) 0.5924(2) 0.83448(12) 0.0229(6) Uani 1 1 d . . . . .
H12 H 0.580863 0.558651 0.862628 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7574(3) 0.9072(2) 0.86261(14) 0.0289(7) Uani 1 1 d . . . . .
C16 C 0.5939(3) 0.5896(2) 0.73545(13) 0.0224(6) Uani 1 1 d . . . . .
C18 C 0.6721(3) 0.7292(2) 0.95798(14) 0.0274(6) Uani 1 1 d . . . . .
C20 C 0.6195(3) 0.7439(2) 0.81031(13) 0.0232(6) Uani 1 1 d . . . . .
C22 C 0.6443(3) 0.3771(2) 0.81610(13) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.8355(3) 0.5912(3) 0.62888(14) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.868507 0.540507 0.640958 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5783(4) 0.9047(3) 0.79829(15) 0.0306(7) Uani 1 1 d . . . . .
C28 C 0.6298(3) 0.2327(2) 0.52764(14) 0.0273(6) Uani 1 1 d . . . . .
C30 C 0.6268(4) 0.7823(3) 1.00808(14) 0.0314(7) Uani 1 1 d . . . . .
C32 C 0.6032(3) 0.6942(2) 0.85163(13) 0.0239(6) Uani 1 1 d . . . . .
C34 C 0.5066(4) 0.8057(3) 0.93009(14) 0.0299(7) Uani 1 1 d . . . . .
C36 C 0.6522(4) 0.6753(3) 0.61190(15) 0.0300(7) Uani 1 1 d . . . . .
H36 H 0.560067 0.682955 0.612995 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5521(4) 0.1753(3) 0.47623(14) 0.0316(7) Uani 1 1 d . . . . .
H38 H 0.470520 0.134044 0.477073 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3000(4) 0.4229(3) 0.78457(17) 0.0348(7) Uani 1 1 d . . . . .
H40 H 0.335337 0.488513 0.806314 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6745(3) 0.1378(2) 0.61393(15) 0.0276(6) Uani 1 1 d . . . . .
C44 C 0.5741(4) 0.3554(3) 0.85872(15) 0.0332(7) Uani 1 1 d . . . . .
H44 H 0.479341 0.355774 0.856366 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6454(4) 1.0023(3) 0.82057(16) 0.0364(8) Uani 1 1 d . . . . .
C48 C 0.4042(4) 0.4909(3) 0.56487(15) 0.0335(7) Uani 1 1 d . . . . .
H48 H 0.479919 0.491296 0.544311 0.040 Uiso 1 1 calc R U . . .
C50 C 0.9222(4) 0.6544(3) 0.60875(15) 0.0337(7) Uani 1 1 d . . . . .
H50 H 1.014768 0.647679 0.607946 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4055(4) 0.1754(3) 0.58298(15) 0.0312(7) Uani 1 1 d . . . . .
C54 C 0.3592(4) 0.0819(3) 0.58551(17) 0.0387(8) Uani 1 1 d . . . . .
H54 H 0.422056 0.042020 0.592933 0.046 Uiso 1 1 calc R U . . .
C56 C 0.5216(4) 0.8298(3) 0.99052(15) 0.0344(7) Uani 1 1 d . . . . .
C58 C 0.8584(4) 0.8818(3) 0.89577(15) 0.0332(7) Uani 1 1 d . . . . .
H58 H 0.856397 0.816217 0.896426 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3300(4) 0.2693(3) 0.72240(16) 0.0345(7) Uani 1 1 d . . . . .
H60 H 0.386206 0.229155 0.701235 0.041 Uiso 1 1 calc R U . . .
C62 C 0.3119(4) 0.5051(3) 0.65294(16) 0.0366(8) Uani 1 1 d . . . . .
H62 H 0.323755 0.516944 0.693444 0.044 Uiso 1 1 calc R U . . .
C64 C 0.7484(4) 0.2930(3) 0.52540(17) 0.0415(9) Uani 1 1 d . . . . .
H64 H 0.802425 0.333059 0.559963 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7827(4) 0.3731(3) 0.81971(18) 0.0400(9) Uani 1 1 d . . . . .
H66 H 0.832117 0.385945 0.790533 0.048 Uiso 1 1 calc R U . . .
C68 C 0.7747(4) 0.6739(3) 0.96008(16) 0.0379(8) Uani 1 1 d . . . . .
H68 H 0.805901 0.638838 0.926169 0.046 Uiso 1 1 calc R U . . .
C70 C 0.7386(4) 0.7368(3) 0.59100(17) 0.0376(8) Uani 1 1 d . . . . .
H70 H 0.705061 0.785899 0.577420 0.045 Uiso 1 1 calc R U . . .
C72 C 0.7099(4) 0.0642(3) 0.57148(16) 0.0321(7) Uani 1 1 d . . . . .
H72 H 0.685910 0.060051 0.532254 0.039 Uiso 1 1 calc R U . . .
C74 C 0.7810(4) -0.0042(3) 0.58572(18) 0.0390(8) Uani 1 1 d . . . . .
H74 H 0.804719 -0.054931 0.556237 0.047 Uiso 1 1 calc R U . . .
C75 C 0.3127(4) 0.2330(3) 0.57181(18) 0.0391(8) Uani 1 1 d . . . . .
H75 H 0.343884 0.297117 0.570180 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4627(4) 0.8776(3) 0.75798(16) 0.0374(8) Uani 1 1 d . . . . .
H19 H 0.419489 0.811335 0.742978 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8165(5) 0.0018(3) 0.6424(2) 0.0456(9) Uani 1 1 d . . . . .
H39 H 0.865758 -0.044272 0.652139 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5929(4) 0.1778(3) 0.42361(16) 0.0399(8) Uani 1 1 d . . . . .
H5 H 0.539208 0.138322 0.388810 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7600(4) 1.0038(3) 0.86081(15) 0.0348(8) Uani 1 1 d . . . . .
C21 C 0.1651(4) 0.3858(3) 0.7833(2) 0.0455(9) Uani 1 1 d . . . . .
H21 H 0.108774 0.425966 0.804331 0.055 Uiso 1 1 calc R U . . .
C43 C 0.1952(4) 0.2323(3) 0.72134(18) 0.0430(9) Uani 1 1 d . . . . .
H43 H 0.159369 0.166720 0.699789 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6404(4) 0.3333(3) 0.90456(16) 0.0404(8) Uani 1 1 d . . . . .
H11 H 0.591271 0.319351 0.933574 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2742(4) 0.4718(3) 0.53555(16) 0.0407(9) Uani 1 1 d . . . . .
H45 H 0.261562 0.461451 0.495170 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6853(4) 0.7801(3) 1.06197(16) 0.0417(9) Uani 1 1 d . . . . .
H23 H 0.656260 0.815991 1.096217 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1116(4) 0.2911(3) 0.7519(2) 0.0461(10) Uani 1 1 d . . . . .
H47 H 0.018619 0.266034 0.750953 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7785(4) 0.3315(3) 0.90802(16) 0.0423(9) Uani 1 1 d . . . . .
H3 H 0.824386 0.317244 0.939679 0.051 Uiso 1 1 calc R U . . .
C49 C 0.8734(4) 0.7270(3) 0.58987(16) 0.0378(8) Uani 1 1 d . . . . .
H49 H 0.932528 0.770056 0.576161 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1630(4) 0.4676(3) 0.56423(19) 0.0449(9) Uani 1 1 d . . . . .
H25 H 0.074041 0.453903 0.543779 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4084(4) 0.8365(3) 0.89901(17) 0.0417(9) Uani 1 1 d . . . . .
H51 H 0.398563 0.819189 0.858246 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5914(5) 1.0755(3) 0.8027(2) 0.0488(10) Uani 1 1 d . . . . .
H13 H 0.633721 1.141930 0.817794 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7859(5) 0.7246(4) 1.06424(18) 0.0510(11) Uani 1 1 d . . . . .
H53 H 0.826190 0.721907 1.100377 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7101(5) 0.1430(3) 0.67118(17) 0.0415(9) Uani 1 1 d . . . . .
H27 H 0.686095 0.193375 0.700766 0.050 Uiso 1 1 calc R U . . .
C55 C 0.9621(4) 0.9560(3) 0.92785(17) 0.0438(9) Uani 1 1 d . . . . .
H55 H 1.032031 0.940889 0.951113 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8288(5) 0.6726(4) 1.01398(19) 0.0493(10) Uani 1 1 d . . . . .
H7 H 0.897807 0.634723 1.016778 0.059 Uiso 1 1 calc R U . . .
C57 C 0.7107(5) 0.2373(3) 0.42201(17) 0.0474(10) Uani 1 1 d . . . . .
H57 H 0.739088 0.239157 0.386240 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1817(4) 0.4835(4) 0.6230(2) 0.0478(10) Uani 1 1 d . . . . .
H29 H 0.105410 0.479699 0.643019 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2207(5) 0.0468(3) 0.5771(2) 0.0531(12) Uani 1 1 d . . . . .
H59 H 0.189189 -0.017013 0.579155 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8675(5) 1.0768(3) 0.89367(19) 0.0468(10) Uani 1 1 d . . . . .
H15 H 0.871323 1.142311 0.892763 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1738(4) 0.1968(4) 0.5630(2) 0.0516(11) Uani 1 1 d . . . . .
H61 H 0.110351 0.235793 0.554898 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4131(5) 0.9508(4) 0.74055(19) 0.0508(10) Uani 1 1 d . . . . .
H31 H 0.334587 0.934491 0.712714 0.061 Uiso 1 1 calc R U . . .
C63 C 0.7804(5) 0.0749(4) 0.6853(2) 0.0517(11) Uani 1 1 d . . . . .
H63 H 0.803945 0.078551 0.724433 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8488(4) 0.3504(4) 0.86552(19) 0.0473(10) Uani 1 1 d . . . . .
H2 H 0.943082 0.347963 0.867522 0.057 Uiso 1 1 calc R U . . .
C65 C 0.7876(5) 0.2946(4) 0.47308(19) 0.0549(12) Uani 1 1 d . . . . .
H65 H 0.868923 0.335876 0.472023 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9658(5) 1.0528(3) 0.92667(19) 0.0495(11) Uani 1 1 d . . . . .
H33 H 1.037722 1.102166 0.949193 0.059 Uiso 1 1 calc R U . . .
C67 C 0.1292(4) 0.1034(4) 0.5660(2) 0.0561(12) Uani 1 1 d . . . . .
H67 H 0.034760 0.078708 0.560403 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3250(5) 0.8938(4) 0.9301(2) 0.0587(13) Uani 1 1 d . . . . .
H17 H 0.257766 0.917144 0.910169 0.070 Uiso 1 1 calc R U . . .
C69 C 0.4762(6) 1.0493(4) 0.7631(2) 0.0591(13) Uani 1 1 d . . . . .
H69 H 0.438704 1.098124 0.750747 0.071 Uiso 1 1 calc R U . . .
C35 C 0.4344(5) 0.8863(3) 1.02034(17) 0.0477(10) Uani 1 1 d . . . . .
H35 H 0.442019 0.902579 1.061037 0.057 Uiso 1 1 calc R U . . .
C71 C 0.3374(5) 0.9180(4) 0.9899(2) 0.0585(13) Uani 1 1 d . . . . .
H71 H 0.278128 0.956896 1.009830 0.070 Uiso 1 1 calc R U . . .
C9 C 1.2556(7) 0.6127(5) 0.9327(2) 0.0759(17) Uani 1 1 d . . . . .
H9A H 1.254635 0.620496 0.893688 0.091 Uiso 1 1 calc R U . . .
H9B H 1.275032 0.678504 0.960869 0.091 Uiso 1 1 calc R U . . .
C73 C 0.0752(7) -0.0610(5) 0.7911(2) 0.0699(15) Uani 1 1 d . . . . .
H73A H 0.162596 -0.083752 0.796486 0.084 Uiso 1 1 calc R U . . .
H73B H 0.030707 -0.059154 0.825778 0.084 Uiso 1 1 calc R U . . .
C37 C 1.0206(9) 0.6286(5) 0.7643(3) 0.106(3) Uani 1 1 d . . . . .
H37A H 0.970451 0.664942 0.742891 0.127 Uiso 1 1 calc R U . . .
H37B H 1.001823 0.558838 0.741591 0.127 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 P3 2.2848(8) . ?
Cu1 P2 2.2697(8) . ?
Cu1 P1 2.2580(9) . ?
Cu1 Cl1 2.3055(9) . ?
P3 C1 1.837(3) . ?
P3 C4 1.824(3) . ?
P3 C22 1.822(3) . ?
P2 C6 1.829(3) . ?
P2 C10 1.819(3) . ?
P2 C16 1.851(3) . ?
P1 C28 1.828(3) . ?
P1 C42 1.830(3) . ?
P1 C52 1.835(4) . ?
Cl6 C73 1.755(6) . ?
Cl5 C9 1.758(8) . ?
Cl4 C9 1.780(7) . ?
Cl3 C37 1.743(9) . ?
Cl7 C73 1.699(6) . ?
Cl2 C37 1.666(9) . ?
N2 C14 1.397(4) . ?
N2 C20 1.418(4) . ?
N2 C26 1.399(4) . ?
N1 C18 1.405(4) . ?
N1 C32 1.423(4) . ?
N1 C34 1.402(4) . ?
C1 C12 1.388(4) . ?
C1 C16 1.413(4) . ?
C4 C40 1.386(5) . ?
C4 C60 1.400(5) . ?
C6 C24 1.398(4) . ?
C6 C36 1.394(5) . ?
C8 H8 0.9500 . ?
C8 C16 1.387(4) . ?
C8 C20 1.400(4) . ?
C10 C48 1.397(4) . ?
C10 C62 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C32 1.397(4) . ?
C14 C58 1.392(5) . ?
C14 C41 1.405(5) . ?
C18 C30 1.406(5) . ?
C18 C68 1.395(5) . ?
C20 C32 1.400(4) . ?
C22 C44 1.391(4) . ?
C22 C66 1.396(5) . ?
C24 H24 0.9500 . ?
C24 C50 1.394(5) . ?
C26 C46 1.410(5) . ?
C26 C19 1.387(5) . ?
C28 C38 1.394(5) . ?
C28 C64 1.391(5) . ?
C30 C56 1.433(5) . ?
C30 C23 1.403(5) . ?
C34 C56 1.409(5) . ?
C34 C51 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C70 1.387(5) . ?
C38 H38 0.9500 . ?
C38 C5 1.393(5) . ?
C40 H40 0.9500 . ?
C40 C21 1.382(5) . ?
C42 C72 1.378(5) . ?
C42 C27 1.391(5) . ?
C44 H44 0.9500 . ?
C44 C11 1.386(5) . ?
C46 C41 1.438(6) . ?
C46 C13 1.405(6) . ?
C48 H48 0.9500 . ?
C48 C45 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(6) . ?
C52 C54 1.387(5) . ?
C52 C75 1.389(6) . ?
C54 H54 0.9500 . ?
C54 C59 1.391(6) . ?
C56 C35 1.398(5) . ?
C58 H58 0.9500 . ?
C58 C55 1.389(5) . ?
C60 H60 0.9500 . ?
C60 C43 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C29 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(5) . ?
C66 H66 0.9500 . ?
C66 C2 1.389(6) . ?
C68 H68 0.9500 . ?
C68 C7 1.384(6) . ?
C70 H70 0.9500 . ?
C70 C49 1.383(6) . ?
C72 H72 0.9500 . ?
C72 C74 1.397(5) . ?
C74 H74 0.9500 . ?
C74 C39 1.374(6) . ?
C75 H75 0.9500 . ?
C75 C61 1.396(6) . ?
C19 H19 0.9500 . ?
C19 C31 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C63 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C57 1.376(6) . ?
C41 C15 1.409(6) . ?
C21 H21 0.9500 . ?
C21 C47 1.376(7) . ?
C43 H43 0.9500 . ?
C43 C47 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C3 1.387(6) . ?
C45 H45 0.9500 . ?
C45 C25 1.376(6) . ?
C23 H23 0.9500 . ?
C23 C53 1.382(7) . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.375(6) . ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C25 C29 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C17 1.389(6) . ?
C13 H13 0.9500 . ?
C13 C69 1.376(8) . ?
C53 H53 0.9500 . ?
C53 C7 1.392(7) . ?
C27 H27 0.9500 . ?
C27 C63 1.386(6) . ?
C55 H55 0.9500 . ?
C55 C33 1.405(7) . ?
C7 H7 0.9500 . ?
C57 H57 0.9500 . ?
C57 C65 1.384(7) . ?
C29 H29 0.9500 . ?
C59 H59 0.9500 . ?
C59 C67 1.369(8) . ?
C15 H15 0.9500 . ?
C15 C33 1.359(7) . ?
C61 H61 0.9500 . ?
C61 C67 1.387(8) . ?
C31 H31 0.9500 . ?
C31 C69 1.409(8) . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C65 H65 0.9500 . ?
C33 H33 0.9500 . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C71 1.394(7) . ?
C69 H69 0.9500 . ?
C35 H35 0.9500 . ?
C35 C71 1.376(7) . ?
C71 H71 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
P3 Cu1 Cl1 110.81(3) . . ?
P2 Cu1 P3 88.38(3) . . ?
P2 Cu1 Cl1 108.62(3) . . ?
P1 Cu1 P3 122.63(3) . . ?
P1 Cu1 P2 123.20(3) . . ?
P1 Cu1 Cl1 102.67(3) . . ?
C1 P3 Cu1 102.72(9) . . ?
C4 P3 Cu1 118.91(11) . . ?
C4 P3 C1 103.68(14) . . ?
C22 P3 Cu1 122.35(10) . . ?
C22 P3 C1 103.72(14) . . ?
C22 P3 C4 102.97(14) . . ?
C6 P2 Cu1 124.41(10) . . ?
C6 P2 C16 103.54(14) . . ?
C10 P2 Cu1 114.93(11) . . ?
C10 P2 C6 103.88(14) . . ?
C10 P2 C16 104.85(14) . . ?
C16 P2 Cu1 103.10(10) . . ?
C28 P1 Cu1 115.24(11) . . ?
C28 P1 C42 102.40(15) . . ?
C28 P1 C52 103.38(16) . . ?
C42 P1 Cu1 110.75(11) . . ?
C42 P1 C52 104.81(16) . . ?
C52 P1 Cu1 118.55(11) . . ?
C14 N2 C20 125.1(3) . . ?
C14 N2 C26 108.4(3) . . ?
C26 N2 C20 125.8(3) . . ?
C18 N1 C32 125.8(3) . . ?
C34 N1 C18 108.2(3) . . ?
C34 N1 C32 125.2(3) . . ?
C12 C1 P3 122.3(2) . . ?
C12 C1 C16 119.1(3) . . ?
C16 C1 P3 118.6(2) . . ?
C40 C4 P3 124.6(3) . . ?
C40 C4 C60 118.7(3) . . ?
C60 C4 P3 116.6(3) . . ?
C24 C6 P2 116.9(2) . . ?
C36 C6 P2 123.8(2) . . ?
C36 C6 C24 119.3(3) . . ?
C16 C8 H8 119.4 . . ?
C16 C8 C20 121.2(3) . . ?
C20 C8 H8 119.4 . . ?
C48 C10 P2 118.8(2) . . ?
C62 C10 P2 122.0(2) . . ?
C62 C10 C48 118.3(3) . . ?
C1 C12 H12 119.1 . . ?
C1 C12 C32 121.7(3) . . ?
C32 C12 H12 119.1 . . ?
N2 C14 C41 109.1(3) . . ?
C58 C14 N2 129.0(3) . . ?
C58 C14 C41 121.8(3) . . ?
C1 C16 P2 118.5(2) . . ?
C8 C16 P2 122.0(2) . . ?
C8 C16 C1 119.3(3) . . ?
N1 C18 C30 108.6(3) . . ?
C68 C18 N1 129.5(3) . . ?
C68 C18 C30 121.9(3) . . ?
C8 C20 N2 118.1(3) . . ?
C8 C20 C32 119.6(3) . . ?
C32 C20 N2 122.2(3) . . ?
C44 C22 P3 123.7(3) . . ?
C44 C22 C66 118.2(3) . . ?
C66 C22 P3 118.0(2) . . ?
C6 C24 H24 120.0 . . ?
C50 C24 C6 120.0(3) . . ?
C50 C24 H24 120.0 . . ?
N2 C26 C46 108.3(3) . . ?
C19 C26 N2 129.3(3) . . ?
C19 C26 C46 122.4(3) . . ?
C38 C28 P1 123.3(3) . . ?
C64 C28 P1 118.0(3) . . ?
C64 C28 C38 118.7(3) . . ?
C18 C30 C56 107.3(3) . . ?
C23 C30 C18 119.7(4) . . ?
C23 C30 C56 133.0(3) . . ?
C12 C32 N1 119.4(3) . . ?
C12 C32 C20 118.9(3) . . ?
C20 C32 N1 121.7(3) . . ?
N1 C34 C56 108.4(3) . . ?
C51 C34 N1 129.3(3) . . ?
C51 C34 C56 122.2(3) . . ?
C6 C36 H36 119.8 . . ?
C70 C36 C6 120.4(3) . . ?
C70 C36 H36 119.8 . . ?
C28 C38 H38 119.7 . . ?
C5 C38 C28 120.6(3) . . ?
C5 C38 H38 119.7 . . ?
C4 C40 H40 119.6 . . ?
C21 C40 C4 120.7(4) . . ?
C21 C40 H40 119.6 . . ?
C72 C42 P1 122.7(3) . . ?
C72 C42 C27 119.2(3) . . ?
C27 C42 P1 118.1(3) . . ?
C22 C44 H44 119.5 . . ?
C11 C44 C22 121.0(3) . . ?
C11 C44 H44 119.5 . . ?
C26 C46 C41 107.5(3) . . ?
C13 C46 C26 119.1(4) . . ?
C13 C46 C41 133.4(4) . . ?
C10 C48 H48 119.8 . . ?
C45 C48 C10 120.4(3) . . ?
C45 C48 H48 119.8 . . ?
C24 C50 H50 120.0 . . ?
C49 C50 C24 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C54 C52 P1 123.2(3) . . ?
C54 C52 C75 119.6(3) . . ?
C75 C52 P1 117.1(3) . . ?
C52 C54 H54 120.1 . . ?
C52 C54 C59 119.8(4) . . ?
C59 C54 H54 120.1 . . ?
C34 C56 C30 107.5(3) . . ?
C35 C56 C30 133.3(3) . . ?
C35 C56 C34 119.2(4) . . ?
C14 C58 H58 121.3 . . ?
C55 C58 C14 117.4(4) . . ?
C55 C58 H58 121.3 . . ?
C4 C60 H60 119.8 . . ?
C43 C60 C4 120.4(4) . . ?
C43 C60 H60 119.8 . . ?
C10 C62 H62 119.5 . . ?
C10 C62 C29 120.9(3) . . ?
C29 C62 H62 119.5 . . ?
C28 C64 H64 120.0 . . ?
C65 C64 C28 120.0(4) . . ?
C65 C64 H64 120.0 . . ?
C22 C66 H66 119.7 . . ?
C2 C66 C22 120.7(3) . . ?
C2 C66 H66 119.7 . . ?
C18 C68 H68 121.6 . . ?
C7 C68 C18 116.8(4) . . ?
C7 C68 H68 121.6 . . ?
C36 C70 H70 119.9 . . ?
C49 C70 C36 120.2(3) . . ?
C49 C70 H70 119.9 . . ?
C42 C72 H72 119.8 . . ?
C42 C72 C74 120.5(3) . . ?
C74 C72 H72 119.8 . . ?
C72 C74 H74 120.0 . . ?
C39 C74 C72 120.0(4) . . ?
C39 C74 H74 120.0 . . ?
C52 C75 H75 119.9 . . ?
C52 C75 C61 120.1(4) . . ?
C61 C75 H75 119.9 . . ?
C26 C19 H19 121.4 . . ?
C31 C19 C26 117.2(4) . . ?
C31 C19 H19 121.4 . . ?
C74 C39 H39 120.0 . . ?
C74 C39 C63 120.0(4) . . ?
C63 C39 H39 120.0 . . ?
C38 C5 H5 120.0 . . ?
C57 C5 C38 120.1(4) . . ?
C57 C5 H5 120.0 . . ?
C14 C41 C46 106.7(3) . . ?
C14 C41 C15 119.0(4) . . ?
C15 C41 C46 134.2(4) . . ?
C40 C21 H21 119.7 . . ?
C47 C21 C40 120.7(4) . . ?
C47 C21 H21 119.7 . . ?
C60 C43 H43 119.9 . . ?
C60 C43 C47 120.2(4) . . ?
C47 C43 H43 119.9 . . ?
C44 C11 H11 120.1 . . ?
C44 C11 C3 119.9(3) . . ?
C3 C11 H11 120.1 . . ?
C48 C45 H45 119.6 . . ?
C25 C45 C48 120.7(3) . . ?
C25 C45 H45 119.6 . . ?
C30 C23 H23 120.7 . . ?
C53 C23 C30 118.7(4) . . ?
C53 C23 H23 120.7 . . ?
C21 C47 C43 119.3(4) . . ?
C21 C47 H47 120.3 . . ?
C43 C47 H47 120.3 . . ?
C11 C3 H3 120.1 . . ?
C2 C3 C11 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C50 C49 H49 120.0 . . ?
C70 C49 C50 120.0(3) . . ?
C70 C49 H49 120.0 . . ?
C45 C25 H25 120.3 . . ?
C45 C25 C29 119.5(4) . . ?
C29 C25 H25 120.3 . . ?
C34 C51 H51 121.5 . . ?
C34 C51 C17 117.0(4) . . ?
C17 C51 H51 121.5 . . ?
C46 C13 H13 120.6 . . ?
C69 C13 C46 118.8(4) . . ?
C69 C13 H13 120.6 . . ?
C23 C53 H53 119.8 . . ?
C23 C53 C7 120.5(4) . . ?
C7 C53 H53 119.8 . . ?
C42 C27 H27 119.9 . . ?
C63 C27 C42 120.3(4) . . ?
C63 C27 H27 119.9 . . ?
C58 C55 H55 119.3 . . ?
C58 C55 C33 121.5(4) . . ?
C33 C55 H55 119.3 . . ?
C68 C7 C53 122.5(4) . . ?
C68 C7 H7 118.7 . . ?
C53 C7 H7 118.7 . . ?
C5 C57 H57 120.4 . . ?
C5 C57 C65 119.3(4) . . ?
C65 C57 H57 120.4 . . ?
C62 C29 H29 119.9 . . ?
C25 C29 C62 120.1(4) . . ?
C25 C29 H29 119.9 . . ?
C54 C59 H59 119.7 . . ?
C67 C59 C54 120.6(4) . . ?
C67 C59 H59 119.7 . . ?
C41 C15 H15 120.2 . . ?
C33 C15 C41 119.6(4) . . ?
C33 C15 H15 120.2 . . ?
C75 C61 H61 120.2 . . ?
C67 C61 C75 119.6(5) . . ?
C67 C61 H61 120.2 . . ?
C19 C31 H31 119.2 . . ?
C19 C31 C69 121.6(4) . . ?
C69 C31 H31 119.2 . . ?
C39 C63 C27 120.1(4) . . ?
C39 C63 H63 119.9 . . ?
C27 C63 H63 119.9 . . ?
C66 C2 H2 119.9 . . ?
C3 C2 C66 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C64 C65 C57 121.3(4) . . ?
C64 C65 H65 119.4 . . ?
C57 C65 H65 119.4 . . ?
C55 C33 H33 119.6 . . ?
C15 C33 C55 120.7(4) . . ?
C15 C33 H33 119.6 . . ?
C59 C67 C61 120.2(4) . . ?
C59 C67 H67 119.9 . . ?
C61 C67 H67 119.9 . . ?
C51 C17 H17 119.1 . . ?
C51 C17 C71 121.8(4) . . ?
C71 C17 H17 119.1 . . ?
C13 C69 C31 120.8(4) . . ?
C13 C69 H69 119.6 . . ?
C31 C69 H69 119.6 . . ?
C56 C35 H35 120.5 . . ?
C71 C35 C56 119.1(4) . . ?
C71 C35 H35 120.5 . . ?
C17 C71 H71 119.6 . . ?
C35 C71 C17 120.7(4) . . ?
C35 C71 H71 119.6 . . ?
Cl5 C9 Cl4 109.7(4) . . ?
Cl5 C9 H9A 109.7 . . ?
Cl5 C9 H9B 109.7 . . ?
Cl4 C9 H9A 109.7 . . ?
Cl4 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
Cl6 C73 H73A 109.1 . . ?
Cl6 C73 H73B 109.1 . . ?
Cl7 C73 Cl6 112.5(3) . . ?
Cl7 C73 H73A 109.1 . . ?
Cl7 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
Cl3 C37 H37A 109.3 . . ?
Cl3 C37 H37B 109.3 . . ?
Cl2 C37 Cl3 111.7(4) . . ?
Cl2 C37 H37A 109.3 . . ?
Cl2 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P3 C1 C12 -158.3(2) . . . . ?
Cu1 P3 C1 C16 22.2(3) . . . . ?
Cu1 P3 C4 C40 -133.2(3) . . . . ?
Cu1 P3 C4 C60 47.8(3) . . . . ?
Cu1 P3 C22 C44 -152.0(3) . . . . ?
Cu1 P3 C22 C66 25.4(3) . . . . ?
Cu1 P2 C6 C24 -17.8(3) . . . . ?
Cu1 P2 C6 C36 162.0(2) . . . . ?
Cu1 P2 C10 C48 -89.6(3) . . . . ?
Cu1 P2 C10 C62 79.6(3) . . . . ?
Cu1 P2 C16 C1 -18.0(3) . . . . ?
Cu1 P2 C16 C8 156.8(2) . . . . ?
Cu1 P1 C28 C38 -148.4(3) . . . . ?
Cu1 P1 C28 C64 32.6(3) . . . . ?
Cu1 P1 C42 C72 -147.5(3) . . . . ?
Cu1 P1 C42 C27 31.0(3) . . . . ?
Cu1 P1 C52 C54 -122.7(3) . . . . ?
Cu1 P1 C52 C75 53.3(3) . . . . ?
P3 C1 C12 C32 -180.0(2) . . . . ?
P3 C1 C16 P2 -3.0(3) . . . . ?
P3 C1 C16 C8 -177.9(2) . . . . ?
P3 C4 C40 C21 -178.6(3) . . . . ?
P3 C4 C60 C43 178.5(3) . . . . ?
P3 C22 C44 C11 179.3(3) . . . . ?
P3 C22 C66 C2 -179.1(4) . . . . ?
P2 C6 C24 C50 -178.5(3) . . . . ?
P2 C6 C36 C70 179.6(3) . . . . ?
P2 C10 C48 C45 171.8(3) . . . . ?
P2 C10 C62 C29 -169.9(3) . . . . ?
P1 C28 C38 C5 -178.6(3) . . . . ?
P1 C28 C64 C65 178.6(4) . . . . ?
P1 C42 C72 C74 178.4(3) . . . . ?
P1 C42 C27 C63 -178.5(4) . . . . ?
P1 C52 C54 C59 175.6(3) . . . . ?
P1 C52 C75 C61 -176.4(3) . . . . ?
N2 C14 C58 C55 177.1(3) . . . . ?
N2 C14 C41 C46 0.1(4) . . . . ?
N2 C14 C41 C15 -177.3(3) . . . . ?
N2 C20 C32 N1 6.0(5) . . . . ?
N2 C20 C32 C12 -174.8(3) . . . . ?
N2 C26 C46 C41 1.8(4) . . . . ?
N2 C26 C46 C13 -176.3(3) . . . . ?
N2 C26 C19 C31 176.9(4) . . . . ?
N1 C18 C30 C56 1.3(4) . . . . ?
N1 C18 C30 C23 -179.1(3) . . . . ?
N1 C18 C68 C7 179.5(4) . . . . ?
N1 C34 C56 C30 0.1(4) . . . . ?
N1 C34 C56 C35 -176.7(4) . . . . ?
N1 C34 C51 C17 177.0(4) . . . . ?
C1 P3 C4 C40 -20.0(3) . . . . ?
C1 P3 C4 C60 161.0(3) . . . . ?
C1 P3 C22 C44 93.0(3) . . . . ?
C1 P3 C22 C66 -89.7(3) . . . . ?
C1 C12 C32 N1 176.6(3) . . . . ?
C1 C12 C32 C20 -2.5(5) . . . . ?
C4 P3 C1 C12 77.3(3) . . . . ?
C4 P3 C1 C16 -102.2(3) . . . . ?
C4 P3 C22 C44 -14.8(3) . . . . ?
C4 P3 C22 C66 162.5(3) . . . . ?
C4 C40 C21 C47 -0.3(6) . . . . ?
C4 C60 C43 C47 0.6(6) . . . . ?
C6 P2 C10 C48 49.5(3) . . . . ?
C6 P2 C10 C62 -141.2(3) . . . . ?
C6 P2 C16 C1 -148.8(2) . . . . ?
C6 P2 C16 C8 26.0(3) . . . . ?
C6 C24 C50 C49 -1.5(5) . . . . ?
C6 C36 C70 C49 -0.8(6) . . . . ?
C8 C20 C32 N1 -175.7(3) . . . . ?
C8 C20 C32 C12 3.5(5) . . . . ?
C10 P2 C6 C24 -151.8(2) . . . . ?
C10 P2 C6 C36 27.9(3) . . . . ?
C10 P2 C16 C1 102.6(3) . . . . ?
C10 P2 C16 C8 -82.6(3) . . . . ?
C10 C48 C45 C25 -2.2(6) . . . . ?
C10 C62 C29 C25 -1.0(7) . . . . ?
C12 C1 C16 P2 177.5(2) . . . . ?
C12 C1 C16 C8 2.6(4) . . . . ?
C14 N2 C20 C8 -119.5(3) . . . . ?
C14 N2 C20 C32 58.8(4) . . . . ?
C14 N2 C26 C46 -1.8(4) . . . . ?
C14 N2 C26 C19 -179.8(3) . . . . ?
C14 C58 C55 C33 -0.4(6) . . . . ?
C14 C41 C15 C33 -0.5(6) . . . . ?
C16 P2 C6 C24 98.8(3) . . . . ?
C16 P2 C6 C36 -81.4(3) . . . . ?
C16 P2 C10 C48 157.9(3) . . . . ?
C16 P2 C10 C62 -32.9(3) . . . . ?
C16 C1 C12 C32 -0.5(5) . . . . ?
C16 C8 C20 N2 176.9(3) . . . . ?
C16 C8 C20 C32 -1.5(5) . . . . ?
C18 N1 C32 C12 47.9(4) . . . . ?
C18 N1 C32 C20 -133.0(3) . . . . ?
C18 N1 C34 C56 0.7(4) . . . . ?
C18 N1 C34 C51 -175.9(4) . . . . ?
C18 C30 C56 C34 -0.9(4) . . . . ?
C18 C30 C56 C35 175.2(5) . . . . ?
C18 C30 C23 C53 -0.5(6) . . . . ?
C18 C68 C7 C53 -1.0(7) . . . . ?
C20 N2 C14 C58 -4.6(5) . . . . ?
C20 N2 C14 C41 172.2(3) . . . . ?
C20 N2 C26 C46 -172.9(3) . . . . ?
C20 N2 C26 C19 9.1(6) . . . . ?
C20 C8 C16 P2 -176.4(2) . . . . ?
C20 C8 C16 C1 -1.6(5) . . . . ?
C22 P3 C1 C12 -30.0(3) . . . . ?
C22 P3 C1 C16 150.5(2) . . . . ?
C22 P3 C4 C40 87.9(3) . . . . ?
C22 P3 C4 C60 -91.2(3) . . . . ?
C22 C44 C11 C3 -0.7(6) . . . . ?
C22 C66 C2 C3 0.1(7) . . . . ?
C24 C6 C36 C70 -0.7(5) . . . . ?
C24 C50 C49 C70 0.0(6) . . . . ?
C26 N2 C14 C58 -175.8(3) . . . . ?
C26 N2 C14 C41 1.0(4) . . . . ?
C26 N2 C20 C8 50.1(4) . . . . ?
C26 N2 C20 C32 -131.5(3) . . . . ?
C26 C46 C41 C14 -1.2(4) . . . . ?
C26 C46 C41 C15 175.7(4) . . . . ?
C26 C46 C13 C69 -1.4(6) . . . . ?
C26 C19 C31 C69 -0.6(6) . . . . ?
C28 P1 C42 C72 -24.1(3) . . . . ?
C28 P1 C42 C27 154.4(3) . . . . ?
C28 P1 C52 C54 108.4(3) . . . . ?
C28 P1 C52 C75 -75.6(3) . . . . ?
C28 C38 C5 C57 -0.1(6) . . . . ?
C28 C64 C65 C57 0.2(8) . . . . ?
C30 C18 C68 C7 0.9(6) . . . . ?
C30 C56 C35 C71 -176.7(5) . . . . ?
C30 C23 C53 C7 0.4(7) . . . . ?
C32 N1 C18 C30 -171.5(3) . . . . ?
C32 N1 C18 C68 9.8(6) . . . . ?
C32 N1 C34 C56 171.0(3) . . . . ?
C32 N1 C34 C51 -5.7(6) . . . . ?
C34 N1 C18 C30 -1.3(4) . . . . ?
C34 N1 C18 C68 179.9(4) . . . . ?
C34 N1 C32 C12 -120.7(4) . . . . ?
C34 N1 C32 C20 58.4(4) . . . . ?
C34 C56 C35 C71 -0.9(7) . . . . ?
C34 C51 C17 C71 -1.2(8) . . . . ?
C36 C6 C24 C50 1.8(5) . . . . ?
C36 C70 C49 C50 1.1(6) . . . . ?
C38 C28 C64 C65 -0.5(6) . . . . ?
C38 C5 C57 C65 -0.2(7) . . . . ?
C40 C4 C60 C43 -0.5(5) . . . . ?
C40 C21 C47 C43 0.4(7) . . . . ?
C42 P1 C28 C38 91.3(3) . . . . ?
C42 P1 C28 C64 -87.7(3) . . . . ?
C42 P1 C52 C54 1.4(3) . . . . ?
C42 P1 C52 C75 177.5(3) . . . . ?
C42 C72 C74 C39 -0.3(6) . . . . ?
C42 C27 C63 C39 0.5(7) . . . . ?
C44 C22 C66 C2 -1.7(6) . . . . ?
C44 C11 C3 C2 -0.9(7) . . . . ?
C46 C26 C19 C31 -0.9(6) . . . . ?
C46 C41 C15 C33 -177.1(4) . . . . ?
C46 C13 C69 C31 -0.1(7) . . . . ?
C48 C10 C62 C29 -0.6(6) . . . . ?
C48 C45 C25 C29 0.6(7) . . . . ?
C52 P1 C28 C38 -17.5(3) . . . . ?
C52 P1 C28 C64 163.5(3) . . . . ?
C52 P1 C42 C72 83.6(3) . . . . ?
C52 P1 C42 C27 -97.9(3) . . . . ?
C52 C54 C59 C67 0.4(7) . . . . ?
C52 C75 C61 C67 0.7(7) . . . . ?
C54 C52 C75 C61 -0.2(6) . . . . ?
C54 C59 C67 C61 0.0(8) . . . . ?
C56 C30 C23 C53 179.0(4) . . . . ?
C56 C34 C51 C17 0.8(7) . . . . ?
C56 C35 C71 C17 0.5(8) . . . . ?
C58 C14 C41 C46 177.2(3) . . . . ?
C58 C14 C41 C15 -0.3(5) . . . . ?
C58 C55 C33 C15 -0.3(6) . . . . ?
C60 C4 C40 C21 0.4(5) . . . . ?
C60 C43 C47 C21 -0.5(6) . . . . ?
C62 C10 C48 C45 2.2(6) . . . . ?
C64 C28 C38 C5 0.4(5) . . . . ?
C66 C22 C44 C11 2.0(5) . . . . ?
C68 C18 C30 C56 -179.8(3) . . . . ?
C68 C18 C30 C23 -0.2(5) . . . . ?
C72 C42 C27 C63 0.0(6) . . . . ?
C72 C74 C39 C63 0.8(6) . . . . ?
C74 C39 C63 C27 -0.8(7) . . . . ?
C75 C52 C54 C59 -0.3(6) . . . . ?
C75 C61 C67 C59 -0.6(8) . . . . ?
C19 C26 C46 C41 -179.9(3) . . . . ?
C19 C26 C46 C13 1.9(5) . . . . ?
C19 C31 C69 C13 1.1(7) . . . . ?
C5 C57 C65 C64 0.1(8) . . . . ?
C41 C14 C58 C55 0.7(5) . . . . ?
C41 C46 C13 C69 -178.9(4) . . . . ?
C41 C15 C33 C55 0.7(6) . . . . ?
C11 C3 C2 C66 1.2(7) . . . . ?
C45 C25 C29 C62 1.0(7) . . . . ?
C23 C30 C56 C34 179.6(4) . . . . ?
C23 C30 C56 C35 -4.3(8) . . . . ?
C23 C53 C7 C68 0.3(8) . . . . ?
C51 C34 C56 C30 177.0(4) . . . . ?
C51 C34 C56 C35 0.2(6) . . . . ?
C51 C17 C71 C35 0.6(9) . . . . ?
C13 C46 C41 C14 176.6(4) . . . . ?
C13 C46 C41 C15 -6.5(7) . . . . ?
C27 C42 C72 C74 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.508
_oxdiff_exptl_absorpt_empirical_full_min 0.415
####################################################################### 
# 
# 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_xw-s2-br
_database_code_depnum_ccdc_archive 'CCDC 2284138'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H53 Br Cu N2 P3, C H2 Cl2'
_chemical_formula_sum            'C73 H55 Br Cl2 Cu N2 P3'
_chemical_formula_weight         1267.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.31050(10)
_cell_length_b                   16.27350(10)
_cell_length_c                   37.9409(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0320(10)
_cell_angle_gamma                90
_cell_volume                     6350.27(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32887
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5100
_cell_measurement_theta_min      2.3460
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.311
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            52968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.704
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   0.50    0.06    --   47.70  65.00 -94.00   50
  2  ω     97.00 123.00   0.50    0.26    --  106.49  30.00-150.00   52
  3  ω    101.00 177.00   0.50    0.26    --  106.49  15.00-180.00  152
  4  ω    147.00 174.00   0.50    0.26    --  106.49  30.00-150.00   54
  5  ω     89.00 154.00   0.50    0.26    --  106.49  65.00 -94.00  130
  6  ω     97.00 161.00   0.50    0.26    --  106.49  15.00  30.00  128
  7  ω     36.00  94.00   0.50    0.06    --   47.70-125.00 120.00  116
  8  ω    -44.00 -18.00   0.50    0.26    --  -86.25  45.00  90.00   52
  9  ω    -46.00 -14.00   0.50    0.26    --  -86.25  45.00  60.00   64
 10  ω    -63.00  22.00   0.50    0.06    --  -47.70  65.00 -94.00  170
 11  ω    -51.00 -25.00   0.50    0.26    --  -86.25  45.00-120.00   52
 12  ω    -67.00 -19.00   0.50    0.26    --  -86.25  65.00 -94.00   96
 13  ω    -65.00 -39.00   0.50    0.06    --  -47.70 -65.00 129.00   52
 14  ω   -119.00 -75.00   0.50    0.06    --  -47.70-125.00 -60.00   88
 15  ω   -159.00-116.00   0.50    0.26    --  -86.25 -94.00-150.00   86
 16  ω   -159.00-103.00   0.50    0.26    --  -86.25-125.00 -30.00  112
 17  ω   -138.00-113.00   0.50    0.26    --  -86.25 -65.00 129.00   50
 18  ω   -113.00 -69.00   0.50    0.06    --  -47.70 -65.00 129.00   88
 19  ω     35.00  85.00   0.50    0.26    --  106.49 -77.00 -30.00  100
 20  ω     34.00 105.00   0.50    0.26    --  106.49 -77.00 120.00  142
 21  ω     34.00  74.00   0.50    0.26    --  106.49 -65.00 129.00   80
 22  ω     37.00  71.00   0.50    0.26    --  106.49 -61.00  60.00   68
 23  ω     44.00  71.00   0.50    0.26    --  106.49 -61.00 -30.00   54
 24  ω     37.00  62.00   0.50    0.26    --  106.49 -61.00 -90.00   50
 25  ω     43.00 105.00   0.50    0.26    --  106.49 -77.00-150.00  124
 26  ω     35.00  60.00   0.50    0.26    --  106.49 -61.00-180.00   50
 27  ω    140.00 169.00   0.50    0.26    --  106.49 125.00  60.00   58
 28  ω     95.00 122.00   0.50    0.26    --  106.49 125.00  60.00   54
 29  ω      2.00  27.00   0.50    0.06    --   47.70 -65.00 129.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0762370000
_diffrn_orient_matrix_UB_12      0.0679350000
_diffrn_orient_matrix_UB_13      -0.0207531000
_diffrn_orient_matrix_UB_21      -0.0713034000
_diffrn_orient_matrix_UB_22      0.0213564000
_diffrn_orient_matrix_UB_23      0.0331501000
_diffrn_orient_matrix_UB_31      0.1074431000
_diffrn_orient_matrix_UB_32      0.0623759000
_diffrn_orient_matrix_UB_33      0.0112675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11760
_reflns_number_total             12814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+6.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0941
_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:
 C73(H73A,H73B)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C45(H45), C18(H18), C30(H30), C6(H6), C20(H20), C71(H71), C38(H38),
 C62(H62), C58(H58), C42(H42), C2(H2), C5(H5), C50(H50), C57(H57), C36(H36),
 C40(H40), C59(H59), C56(H56), C29(H29), C26(H26), C39(H39), C24(H24), C12(H12),
  C8(H8), C32(H32), C33(H33), C63(H63), C41(H41), C21(H21), C10(H10), C70(H70),
 C51(H51), C3(H3), C53(H53), C9(H9), C69(H69), C68(H68), C17(H17), C27(H27),
 C22(H22), C35(H35), C28(H28), C34(H34), C52(H52), C4(H4), C11(H11), C23(H23),
 C65(H65), C64(H64), C14(H14), C16(H16), C15(H15)
;
_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
Br1 Br 0.01858(2) 0.51724(2) 0.33791(2) 0.01772(6) Uani 1 1 d . . . . .
Cu1 Cu 0.25497(3) 0.50841(2) 0.33886(2) 0.01179(7) Uani 1 1 d . . . . .
P3 P 0.35836(4) 0.52810(3) 0.39340(2) 0.01084(9) Uani 1 1 d . . . . .
P2 P 0.34819(4) 0.62537(3) 0.31950(2) 0.01117(9) Uani 1 1 d . . . . .
P1 P 0.28887(4) 0.39359(3) 0.30707(2) 0.01208(9) Uani 1 1 d . . . . .
Cl2 Cl -0.10974(8) 0.67908(5) 0.42830(3) 0.0588(2) Uani 1 1 d . . . . .
Cl1 Cl 0.06207(10) 0.77788(5) 0.38879(3) 0.0722(3) Uani 1 1 d . . . . .
N1 N 0.50271(16) 0.88896(9) 0.38745(4) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.45971(16) 0.81448(10) 0.45509(4) 0.0153(3) Uani 1 1 d . . . . .
C48 C 0.44102(18) 0.76016(11) 0.36003(5) 0.0137(4) Uani 1 1 d . . . . .
H48 H 0.448846 0.786087 0.337843 0.016 Uiso 1 1 calc R U . . .
C47 C 0.46691(17) 0.80512(11) 0.39066(5) 0.0131(3) Uani 1 1 d . . . . .
C46 C 0.45127(18) 0.76784(12) 0.42355(5) 0.0143(4) Uani 1 1 d . . . . .
C45 C 0.42170(18) 0.68431(11) 0.42456(5) 0.0137(4) Uani 1 1 d . . . . .
H45 H 0.417287 0.658046 0.446802 0.016 Uiso 1 1 calc R U . . .
C43 C 0.40375(17) 0.67785(11) 0.36081(5) 0.0125(3) Uani 1 1 d . . . . .
C44 C 0.39842(17) 0.63833(11) 0.39376(5) 0.0125(3) Uani 1 1 d . . . . .
C37 C 0.28020(18) 0.50695(11) 0.43422(5) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.45205(18) 0.34988(12) 0.31185(5) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.16437(19) 0.46626(12) 0.24781(5) 0.0178(4) Uani 1 1 d . . . . .
H18 H 0.116570 0.494705 0.264509 0.021 Uiso 1 1 calc R U . . .
C49 C 0.62046(19) 0.92441(12) 0.39968(5) 0.0152(4) Uani 1 1 d . . . . .
C30 C 0.4783(2) 0.57858(12) 0.26188(5) 0.0177(4) Uani 1 1 d . . . . .
H30 H 0.393469 0.565966 0.251980 0.021 Uiso 1 1 calc R U . . .
C25 C 0.49432(18) 0.61383(11) 0.29554(5) 0.0143(4) Uani 1 1 d . . . . .
C72 C 0.53235(19) 0.79505(12) 0.48656(5) 0.0154(4) Uani 1 1 d . . . . .
C60 C 0.42664(19) 0.94870(11) 0.36942(5) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.4788(2) 0.26653(12) 0.30726(5) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.410337 0.229176 0.300908 0.023 Uiso 1 1 calc R U . . .
C13 C 0.25833(18) 0.40851(12) 0.25938(5) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.3273(2) 0.76681(12) 0.27619(5) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.415384 0.757649 0.271484 0.022 Uiso 1 1 calc R U . . .
C55 C 0.49305(19) 1.02441(12) 0.37213(5) 0.0152(4) Uani 1 1 d . . . . .
C61 C 0.37784(19) 0.88061(12) 0.46183(5) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.26294(19) 0.71013(12) 0.29629(5) 0.0145(4) Uani 1 1 d . . . . .
C71 C 0.6240(2) 0.73326(12) 0.49333(5) 0.0192(4) Uani 1 1 d . . . . .
H71 H 0.644821 0.695534 0.475471 0.023 Uiso 1 1 calc R U . . .
C67 C 0.5012(2) 0.85154(12) 0.51282(5) 0.0184(4) Uani 1 1 d . . . . .
C38 C 0.34616(19) 0.51300(11) 0.46778(5) 0.0157(4) Uani 1 1 d . . . . .
H38 H 0.433739 0.531518 0.469941 0.019 Uiso 1 1 calc R U . . .
C31 C 0.51669(18) 0.47916(12) 0.40309(5) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.18016(18) 0.30907(11) 0.31707(5) 0.0151(4) Uani 1 1 d . . . . .
C62 C 0.2800(2) 0.91671(12) 0.43974(5) 0.0187(4) Uani 1 1 d . . . . .
H62 H 0.260955 0.897702 0.416272 0.022 Uiso 1 1 calc R U . . .
C58 C 0.2457(2) 1.01319(13) 0.33886(5) 0.0202(4) Uani 1 1 d . . . . .
H58 H 0.161456 1.010524 0.327020 0.024 Uiso 1 1 calc R U . . .
C54 C 0.61823(19) 1.00857(12) 0.39044(5) 0.0158(4) Uani 1 1 d . . . . .
C42 C 0.15254(19) 0.47816(12) 0.43145(5) 0.0166(4) Uani 1 1 d . . . . .
H42 H 0.106740 0.474029 0.408903 0.020 Uiso 1 1 calc R U . . .
C2 C 0.55445(19) 0.40394(13) 0.32063(5) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.536734 0.460669 0.323739 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6065(2) 0.23853(14) 0.31205(6) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.624748 0.181780 0.309252 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7301(2) 0.88764(12) 0.41644(5) 0.0193(4) Uani 1 1 d . . . . .
H50 H 0.730549 0.831161 0.422776 0.023 Uiso 1 1 calc R U . . .
C57 C 0.3080(2) 1.08934(13) 0.34258(5) 0.0203(4) Uani 1 1 d . . . . .
H57 H 0.264915 1.137452 0.333724 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5166(2) 0.39625(12) 0.41251(5) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.436370 0.368825 0.414934 0.023 Uiso 1 1 calc R U . . .
C40 C 0.1575(2) 0.46262(13) 0.49462(6) 0.0215(4) Uani 1 1 d . . . . .
H40 H 0.115522 0.447294 0.515134 0.026 Uiso 1 1 calc R U . . .
C59 C 0.30350(19) 0.94136(12) 0.35202(5) 0.0178(4) Uani 1 1 d . . . . .
H59 H 0.261160 0.889666 0.349293 0.021 Uiso 1 1 calc R U . . .
C56 C 0.4314(2) 1.09539(12) 0.35894(5) 0.0186(4) Uani 1 1 d . . . . .
H56 H 0.473787 1.147158 0.361193 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5854(2) 0.56187(13) 0.24283(6) 0.0237(4) Uani 1 1 d . . . . .
H29 H 0.573642 0.538147 0.219947 0.028 Uiso 1 1 calc R U . . .
C26 C 0.61959(19) 0.63236(12) 0.30967(5) 0.0182(4) Uani 1 1 d . . . . .
H26 H 0.631928 0.656782 0.332400 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2841(2) 0.49206(12) 0.49782(5) 0.0188(4) Uani 1 1 d . . . . .
H39 H 0.328146 0.497881 0.520524 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1323(2) 0.72273(13) 0.30217(5) 0.0200(4) Uani 1 1 d . . . . .
H24 H 0.086845 0.683685 0.315264 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1512(2) 0.29846(12) 0.35220(6) 0.0206(4) Uani 1 1 d . . . . .
H12 H 0.189337 0.333943 0.369909 0.025 Uiso 1 1 calc R U . . .
C8 C 0.12054(19) 0.25801(12) 0.29122(6) 0.0192(4) Uani 1 1 d . . . . .
H8 H 0.139068 0.264574 0.267209 0.023 Uiso 1 1 calc R U . . .
C32 C 0.63470(19) 0.51865(13) 0.39946(5) 0.0173(4) Uani 1 1 d . . . . .
H32 H 0.636295 0.575227 0.393332 0.021 Uiso 1 1 calc R U . . .
C33 C 0.7512(2) 0.47460(14) 0.40488(6) 0.0224(4) Uani 1 1 d . . . . .
H33 H 0.831806 0.501318 0.402098 0.027 Uiso 1 1 calc R U . . .
C63 C 0.2116(2) 0.98157(13) 0.45339(6) 0.0243(4) Uani 1 1 d . . . . .
H63 H 0.144372 1.007327 0.438940 0.029 Uiso 1 1 calc R U . . .
C41 C 0.0921(2) 0.45550(13) 0.46158(6) 0.0206(4) Uani 1 1 d . . . . .
H41 H 0.005577 0.435039 0.459524 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2631(2) 0.83678(13) 0.26297(5) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.307755 0.875670 0.249606 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0082(2) 0.18636(13) 0.33566(6) 0.0251(5) Uani 1 1 d . . . . .
H10 H -0.049731 0.144314 0.341953 0.030 Uiso 1 1 calc R U . . .
C66 C 0.4035(2) 0.90619(12) 0.49701(5) 0.0196(4) Uani 1 1 d . . . . .
C70 C 0.6839(2) 0.72893(13) 0.52731(6) 0.0234(4) Uani 1 1 d . . . . .
H70 H 0.746062 0.686957 0.532823 0.028 Uiso 1 1 calc R U . . .
C51 C 0.8383(2) 0.93678(14) 0.42347(6) 0.0250(4) Uani 1 1 d . . . . .
H51 H 0.914905 0.913253 0.434611 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6817(2) 0.37596(14) 0.32487(5) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.750901 0.413320 0.330462 0.027 Uiso 1 1 calc R U . . .
C53 C 0.7286(2) 1.05680(13) 0.39820(6) 0.0217(4) Uani 1 1 d . . . . .
H53 H 0.728625 1.113548 0.392326 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0338(2) 0.19736(13) 0.30055(6) 0.0241(4) Uani 1 1 d . . . . .
H9 H -0.007971 0.163440 0.282808 0.029 Uiso 1 1 calc R U . . .
C69 C 0.6544(2) 0.78529(13) 0.55363(6) 0.0249(5) Uani 1 1 d . . . . .
H69 H 0.697425 0.781201 0.576539 0.030 Uiso 1 1 calc R U . . .
C68 C 0.5640(2) 0.84633(13) 0.54661(5) 0.0239(4) Uani 1 1 d . . . . .
H68 H 0.544452 0.884391 0.564474 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1407(2) 0.48214(13) 0.21196(6) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.076229 0.521179 0.204323 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7266(2) 0.61501(14) 0.29041(6) 0.0257(5) Uani 1 1 d . . . . .
H27 H 0.811782 0.627421 0.300115 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1342(2) 0.84956(13) 0.26932(6) 0.0248(5) Uani 1 1 d . . . . .
H22 H 0.090461 0.897334 0.260334 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6326(2) 0.35350(14) 0.41838(6) 0.0247(4) Uani 1 1 d . . . . .
H35 H 0.631668 0.297378 0.425249 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7092(2) 0.57983(14) 0.25724(6) 0.0269(5) Uani 1 1 d . . . . .
H28 H 0.782552 0.567949 0.244285 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7497(2) 0.39275(14) 0.41422(6) 0.0252(5) Uani 1 1 d . . . . .
H34 H 0.829060 0.363258 0.417809 0.030 Uiso 1 1 calc R U . . .
C52 C 0.8378(2) 1.02029(14) 0.41458(7) 0.0262(5) Uani 1 1 d . . . . .
H52 H 0.913685 1.052328 0.419903 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7069(2) 0.29272(15) 0.32084(6) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.793566 0.272938 0.324152 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0673(2) 0.23668(13) 0.36156(6) 0.0256(5) Uani 1 1 d . . . . .
H11 H 0.050336 0.228920 0.385627 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0687(2) 0.79293(14) 0.28874(6) 0.0266(5) Uani 1 1 d . . . . .
H23 H -0.019921 0.801923 0.292935 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3345(2) 0.97230(13) 0.50992(6) 0.0251(5) Uani 1 1 d . . . . .
H65 H 0.352743 0.991215 0.533435 0.030 Uiso 1 1 calc R U . . .
C64 C 0.2394(2) 1.00983(14) 0.48799(6) 0.0275(5) Uani 1 1 d . . . . .
H64 H 0.192567 1.055161 0.496458 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3268(2) 0.36800(17) 0.23437(6) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.390830 0.328489 0.241790 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2100(2) 0.44175(16) 0.18722(6) 0.0301(5) Uani 1 1 d . . . . .
H16 H 0.193978 0.453200 0.162744 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3026(3) 0.3847(2) 0.19858(6) 0.0410(7) Uani 1 1 d . . . . .
H15 H 0.350319 0.356461 0.181790 0.049 Uiso 1 1 calc R U . . .
C73 C 0.0341(3) 0.68110(18) 0.40626(8) 0.0431(6) Uani 1 1 d . . . . .
H73A H 0.108260 0.665759 0.422967 0.052 Uiso 1 1 calc R U . . .
H73B H 0.028264 0.640101 0.386936 0.052 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
Br1 Cu1 2.4394(3) . ?
Cu1 P3 2.2828(5) . ?
Cu1 P2 2.2771(5) . ?
Cu1 P1 2.2643(5) . ?
P3 C44 1.8407(19) . ?
P3 C37 1.8282(19) . ?
P3 C31 1.8303(19) . ?
P2 C43 1.8406(19) . ?
P2 C25 1.823(2) . ?
P2 C19 1.8280(19) . ?
P1 C1 1.8240(19) . ?
P1 C13 1.831(2) . ?
P1 C7 1.831(2) . ?
Cl2 C73 1.754(3) . ?
Cl1 C73 1.741(3) . ?
N1 C47 1.421(2) . ?
N1 C49 1.394(2) . ?
N1 C60 1.397(2) . ?
N2 C46 1.414(2) . ?
N2 C72 1.400(2) . ?
N2 C61 1.402(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.383(3) . ?
C48 C43 1.394(3) . ?
C47 C46 1.407(3) . ?
C46 C45 1.394(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(3) . ?
C43 C44 1.410(3) . ?
C37 C38 1.404(3) . ?
C37 C42 1.394(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.398(3) . ?
C18 C17 1.389(3) . ?
C49 C54 1.413(3) . ?
C49 C50 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C25 1.399(3) . ?
C30 C29 1.388(3) . ?
C25 C26 1.396(3) . ?
C72 C71 1.391(3) . ?
C72 C67 1.409(3) . ?
C60 C55 1.410(3) . ?
C60 C59 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(3) . ?
C13 C14 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(3) . ?
C20 C21 1.393(3) . ?
C55 C54 1.445(3) . ?
C55 C56 1.394(3) . ?
C61 C62 1.395(3) . ?
C61 C66 1.406(3) . ?
C19 C24 1.396(3) . ?
C71 H71 0.9500 . ?
C71 C70 1.392(3) . ?
C67 C66 1.442(3) . ?
C67 C68 1.397(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.391(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.395(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.399(3) . ?
C58 C59 1.389(3) . ?
C54 C53 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.379(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(3) . ?
C40 C41 1.386(3) . ?
C59 H59 0.9500 . ?
C56 H56 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C39 H39 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(3) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(3) . ?
C10 C11 1.387(3) . ?
C66 C65 1.397(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.405(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.381(3) . ?
C9 H9 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.376(3) . ?
C68 H68 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(3) . ?
C28 H28 0.9500 . ?
C34 H34 0.9500 . ?
C52 H52 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.383(3) . ?
C64 H64 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 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
P3 Cu1 Br1 114.043(16) . . ?
P2 Cu1 Br1 112.950(16) . . ?
P2 Cu1 P3 89.676(18) . . ?
P1 Cu1 Br1 103.431(16) . . ?
P1 Cu1 P3 121.26(2) . . ?
P1 Cu1 P2 115.69(2) . . ?
C44 P3 Cu1 103.51(6) . . ?
C37 P3 Cu1 122.42(7) . . ?
C37 P3 C44 106.81(8) . . ?
C37 P3 C31 100.84(9) . . ?
C31 P3 Cu1 118.29(6) . . ?
C31 P3 C44 103.06(9) . . ?
C43 P2 Cu1 103.08(6) . . ?
C25 P2 Cu1 117.20(6) . . ?
C25 P2 C43 104.69(9) . . ?
C25 P2 C19 102.93(9) . . ?
C19 P2 Cu1 125.91(7) . . ?
C19 P2 C43 99.81(8) . . ?
C1 P1 Cu1 116.40(7) . . ?
C1 P1 C13 104.09(9) . . ?
C1 P1 C7 105.09(9) . . ?
C13 P1 Cu1 113.24(6) . . ?
C7 P1 Cu1 112.95(6) . . ?
C7 P1 C13 103.84(9) . . ?
C49 N1 C47 126.46(16) . . ?
C49 N1 C60 108.71(15) . . ?
C60 N1 C47 124.74(16) . . ?
C72 N2 C46 126.70(16) . . ?
C72 N2 C61 108.09(15) . . ?
C61 N2 C46 124.34(16) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C43 121.83(17) . . ?
C43 C48 H48 119.1 . . ?
C48 C47 N1 118.14(16) . . ?
C48 C47 C46 119.32(17) . . ?
C46 C47 N1 122.47(17) . . ?
C47 C46 N2 120.99(17) . . ?
C45 C46 N2 120.04(17) . . ?
C45 C46 C47 118.91(17) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 C46 121.70(17) . . ?
C44 C45 H45 119.1 . . ?
C48 C43 P2 119.83(14) . . ?
C48 C43 C44 119.00(17) . . ?
C44 C43 P2 120.93(14) . . ?
C45 C44 P3 123.68(14) . . ?
C45 C44 C43 118.89(17) . . ?
C43 C44 P3 117.43(14) . . ?
C38 C37 P3 122.74(15) . . ?
C42 C37 P3 117.99(15) . . ?
C42 C37 C38 119.11(18) . . ?
C6 C1 P1 123.72(16) . . ?
C2 C1 P1 117.04(15) . . ?
C2 C1 C6 119.24(18) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C13 120.17(19) . . ?
N1 C49 C54 108.66(16) . . ?
C50 C49 N1 129.37(18) . . ?
C50 C49 C54 121.88(18) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C25 120.58(19) . . ?
C30 C25 P2 116.66(15) . . ?
C26 C25 P2 124.13(15) . . ?
C26 C25 C30 119.05(18) . . ?
N2 C72 C67 108.71(16) . . ?
C71 C72 N2 129.50(18) . . ?
C71 C72 C67 121.77(18) . . ?
N1 C60 C55 108.61(16) . . ?
C59 C60 N1 129.28(17) . . ?
C59 C60 C55 122.08(18) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C18 C13 P1 117.82(15) . . ?
C14 C13 P1 123.51(16) . . ?
C14 C13 C18 118.63(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C60 C55 C54 106.98(16) . . ?
C56 C55 C60 119.41(18) . . ?
C56 C55 C54 133.58(18) . . ?
N2 C61 C66 108.97(17) . . ?
C62 C61 N2 129.25(18) . . ?
C62 C61 C66 121.72(18) . . ?
C20 C19 P2 122.12(15) . . ?
C20 C19 C24 119.46(18) . . ?
C24 C19 P2 118.07(15) . . ?
C72 C71 H71 121.3 . . ?
C72 C71 C70 117.32(19) . . ?
C70 C71 H71 121.3 . . ?
C72 C67 C66 107.18(17) . . ?
C68 C67 C72 119.68(18) . . ?
C68 C67 C66 133.14(19) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.35(19) . . ?
C39 C38 H38 119.8 . . ?
C36 C31 P3 117.08(15) . . ?
C32 C31 P3 123.58(15) . . ?
C32 C31 C36 119.22(18) . . ?
C12 C7 P1 117.76(15) . . ?
C8 C7 P1 123.22(15) . . ?
C8 C7 C12 118.94(18) . . ?
C61 C62 H62 121.3 . . ?
C63 C62 C61 117.43(19) . . ?
C63 C62 H62 121.3 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C59 C58 C57 121.77(19) . . ?
C49 C54 C55 106.88(17) . . ?
C53 C54 C49 119.57(18) . . ?
C53 C54 C55 133.47(18) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.18(19) . . ?
C41 C42 H42 119.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.92(19) . . ?
C3 C2 H2 119.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C49 C50 H50 121.4 . . ?
C51 C50 C49 117.22(19) . . ?
C51 C50 H50 121.4 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.77(18) . . ?
C56 C57 H57 119.6 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.62(19) . . ?
C35 C36 H36 119.7 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.20(19) . . ?
C60 C59 H59 121.6 . . ?
C58 C59 C60 116.85(18) . . ?
C58 C59 H59 121.6 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.01(19) . . ?
C57 C56 H56 120.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.87(19) . . ?
C40 C39 H39 120.1 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.72(19) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.5(2) . . ?
C64 C63 H63 119.3 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.26(19) . . ?
C40 C41 H41 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C61 C66 C67 106.96(17) . . ?
C65 C66 C61 119.64(19) . . ?
C65 C66 C67 133.38(19) . . ?
C71 C70 H70 119.3 . . ?
C71 C70 C69 121.43(19) . . ?
C69 C70 H70 119.3 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.70(19) . . ?
C52 C51 H51 119.1 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C54 C53 H53 120.7 . . ?
C52 C53 C54 118.64(19) . . ?
C52 C53 H53 120.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C70 C69 H69 119.6 . . ?
C68 C69 C70 120.76(19) . . ?
C68 C69 H69 119.6 . . ?
C67 C68 H68 120.5 . . ?
C69 C68 C67 119.03(19) . . ?
C69 C68 H68 120.5 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C33 C34 C35 120.05(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C5 C4 C3 120.38(19) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C66 C65 H65 120.5 . . ?
C64 C65 C66 119.1(2) . . ?
C64 C65 H65 120.5 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(2) . . ?
C65 C64 H64 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
Cl2 C73 H73A 109.3 . . ?
Cl2 C73 H73B 109.3 . . ?
Cl1 C73 Cl2 111.51(16) . . ?
Cl1 C73 H73A 109.3 . . ?
Cl1 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?

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 P3 C44 C45 157.49(15) . . . . ?
Cu1 P3 C44 C43 -21.60(15) . . . . ?
Cu1 P3 C37 C38 175.09(13) . . . . ?
Cu1 P3 C37 C42 -0.32(18) . . . . ?
Cu1 P3 C31 C36 -80.61(16) . . . . ?
Cu1 P3 C31 C32 95.38(17) . . . . ?
Cu1 P2 C43 C48 -166.14(14) . . . . ?
Cu1 P2 C43 C44 8.18(16) . . . . ?
Cu1 P2 C25 C30 69.47(16) . . . . ?
Cu1 P2 C25 C26 -105.79(16) . . . . ?
Cu1 P2 C19 C20 -160.22(13) . . . . ?
Cu1 P2 C19 C24 26.65(18) . . . . ?
Cu1 P1 C1 C6 152.31(15) . . . . ?
Cu1 P1 C1 C2 -27.65(17) . . . . ?
Cu1 P1 C13 C18 -30.37(17) . . . . ?
Cu1 P1 C13 C14 147.05(18) . . . . ?
Cu1 P1 C7 C12 -38.34(17) . . . . ?
Cu1 P1 C7 C8 138.35(15) . . . . ?
P3 C37 C38 C39 -176.59(15) . . . . ?
P3 C37 C42 C41 175.30(15) . . . . ?
P3 C31 C36 C35 176.46(16) . . . . ?
P3 C31 C32 C33 -175.16(15) . . . . ?
P2 C43 C44 P3 9.2(2) . . . . ?
P2 C43 C44 C45 -169.90(14) . . . . ?
P2 C25 C26 C27 174.57(16) . . . . ?
P2 C19 C24 C23 171.52(16) . . . . ?
P1 C1 C6 C5 -178.93(16) . . . . ?
P1 C1 C2 C3 179.86(15) . . . . ?
P1 C13 C14 C15 -177.3(2) . . . . ?
P1 C7 C12 C11 178.64(16) . . . . ?
P1 C7 C8 C9 -176.83(15) . . . . ?
N1 C47 C46 N2 5.5(3) . . . . ?
N1 C47 C46 C45 -177.15(17) . . . . ?
N1 C49 C54 C55 0.5(2) . . . . ?
N1 C49 C54 C53 -176.60(18) . . . . ?
N1 C49 C50 C51 175.2(2) . . . . ?
N1 C60 C55 C54 4.1(2) . . . . ?
N1 C60 C55 C56 -174.19(17) . . . . ?
N1 C60 C59 C58 174.54(19) . . . . ?
N2 C46 C45 C44 172.81(17) . . . . ?
N2 C72 C71 C70 178.8(2) . . . . ?
N2 C72 C67 C66 1.5(2) . . . . ?
N2 C72 C67 C68 -178.33(19) . . . . ?
N2 C61 C62 C63 179.1(2) . . . . ?
N2 C61 C66 C67 -2.3(2) . . . . ?
N2 C61 C66 C65 179.3(2) . . . . ?
C48 C47 C46 N2 -171.45(17) . . . . ?
C48 C47 C46 C45 5.9(3) . . . . ?
C48 C43 C44 P3 -176.39(14) . . . . ?
C48 C43 C44 C45 4.5(3) . . . . ?
C47 N1 C49 C54 178.60(17) . . . . ?
C47 N1 C49 C50 2.3(3) . . . . ?
C47 N1 C60 C55 179.52(17) . . . . ?
C47 N1 C60 C59 1.6(3) . . . . ?
C47 C48 C43 P2 171.31(14) . . . . ?
C47 C48 C43 C44 -3.1(3) . . . . ?
C47 C46 C45 C44 -4.5(3) . . . . ?
C46 N2 C72 C71 8.9(3) . . . . ?
C46 N2 C72 C67 -172.48(18) . . . . ?
C46 N2 C61 C62 -3.9(3) . . . . ?
C46 N2 C61 C66 173.12(18) . . . . ?
C46 C45 C44 P3 -179.75(14) . . . . ?
C46 C45 C44 C43 -0.7(3) . . . . ?
C43 P2 C25 C30 -177.09(14) . . . . ?
C43 P2 C25 C26 7.65(19) . . . . ?
C43 P2 C19 C20 85.65(17) . . . . ?
C43 P2 C19 C24 -87.47(16) . . . . ?
C43 C48 C47 N1 -179.22(17) . . . . ?
C43 C48 C47 C46 -2.1(3) . . . . ?
C44 P3 C37 C38 -66.15(17) . . . . ?
C44 P3 C37 C42 118.44(15) . . . . ?
C44 P3 C31 C36 165.98(15) . . . . ?
C44 P3 C31 C32 -18.03(18) . . . . ?
C37 P3 C44 C45 27.05(18) . . . . ?
C37 P3 C44 C43 -152.04(14) . . . . ?
C37 P3 C31 C36 55.69(17) . . . . ?
C37 P3 C31 C32 -128.31(17) . . . . ?
C37 C38 C39 C40 2.0(3) . . . . ?
C37 C42 C41 C40 1.1(3) . . . . ?
C1 P1 C13 C18 -157.72(15) . . . . ?
C1 P1 C13 C14 19.7(2) . . . . ?
C1 P1 C7 C12 89.56(16) . . . . ?
C1 P1 C7 C8 -93.76(17) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C49 N1 C47 C48 -117.8(2) . . . . ?
C49 N1 C47 C46 65.2(3) . . . . ?
C49 N1 C60 C55 -3.8(2) . . . . ?
C49 N1 C60 C59 178.29(19) . . . . ?
C49 C54 C53 C52 0.4(3) . . . . ?
C49 C50 C51 C52 0.8(3) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
C30 C29 C28 C27 -0.6(3) . . . . ?
C25 P2 C43 C48 70.77(16) . . . . ?
C25 P2 C43 C44 -114.92(15) . . . . ?
C25 P2 C19 C20 -22.03(18) . . . . ?
C25 P2 C19 C24 164.84(15) . . . . ?
C25 C30 C29 C28 0.3(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C72 N2 C46 C47 -131.8(2) . . . . ?
C72 N2 C46 C45 50.9(3) . . . . ?
C72 N2 C61 C62 -173.7(2) . . . . ?
C72 N2 C61 C66 3.3(2) . . . . ?
C72 C71 C70 C69 -0.8(3) . . . . ?
C72 C67 C66 C61 0.5(2) . . . . ?
C72 C67 C66 C65 178.6(2) . . . . ?
C72 C67 C68 C69 -0.6(3) . . . . ?
C60 N1 C47 C48 58.3(3) . . . . ?
C60 N1 C47 C46 -118.7(2) . . . . ?
C60 N1 C49 C54 2.0(2) . . . . ?
C60 N1 C49 C50 -174.3(2) . . . . ?
C60 C55 C54 C49 -2.8(2) . . . . ?
C60 C55 C54 C53 173.8(2) . . . . ?
C60 C55 C56 C57 -1.9(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C13 P1 C1 C6 -82.32(18) . . . . ?
C13 P1 C1 C2 97.71(16) . . . . ?
C13 P1 C7 C12 -161.42(15) . . . . ?
C13 P1 C7 C8 15.27(18) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C55 C60 C59 C58 -3.1(3) . . . . ?
C55 C54 C53 C52 -175.8(2) . . . . ?
C61 N2 C46 C47 60.2(3) . . . . ?
C61 N2 C46 C45 -117.1(2) . . . . ?
C61 N2 C72 C71 178.5(2) . . . . ?
C61 N2 C72 C67 -2.9(2) . . . . ?
C61 C62 C63 C64 0.0(3) . . . . ?
C61 C66 C65 C64 1.9(3) . . . . ?
C19 P2 C43 C48 -35.50(17) . . . . ?
C19 P2 C43 C44 138.81(15) . . . . ?
C19 P2 C25 C30 -73.15(16) . . . . ?
C19 P2 C25 C26 111.59(17) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C19 C24 C23 C22 0.7(3) . . . . ?
C71 C72 C67 C66 -179.77(19) . . . . ?
C71 C72 C67 C68 0.4(3) . . . . ?
C71 C70 C69 C68 0.6(4) . . . . ?
C67 C72 C71 C70 0.3(3) . . . . ?
C67 C66 C65 C64 -176.0(2) . . . . ?
C38 C37 C42 C41 -0.3(3) . . . . ?
C31 P3 C44 C45 -78.72(17) . . . . ?
C31 P3 C44 C43 102.19(15) . . . . ?
C31 P3 C37 C38 41.20(17) . . . . ?
C31 P3 C37 C42 -134.21(15) . . . . ?
C31 C36 C35 C34 -1.3(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C7 P1 C1 C6 26.53(19) . . . . ?
C7 P1 C1 C2 -153.43(15) . . . . ?
C7 P1 C13 C18 92.51(16) . . . . ?
C7 P1 C13 C14 -90.1(2) . . . . ?
C7 C12 C11 C10 -2.0(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C62 C61 C66 C67 174.94(19) . . . . ?
C62 C61 C66 C65 -3.5(3) . . . . ?
C62 C63 C64 C65 -1.6(4) . . . . ?
C58 C57 C56 C55 -0.7(3) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
C54 C55 C56 C57 -179.6(2) . . . . ?
C54 C53 C52 C51 -0.3(3) . . . . ?
C42 C37 C38 C39 -1.2(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C50 C49 C54 C55 177.18(18) . . . . ?
C50 C49 C54 C53 0.0(3) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C57 C58 C59 C60 0.5(3) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
C36 C35 C34 C33 1.2(3) . . . . ?
C59 C60 C55 C54 -177.84(18) . . . . ?
C59 C60 C55 C56 3.9(3) . . . . ?
C59 C58 C57 C56 1.4(3) . . . . ?
C56 C55 C54 C49 175.1(2) . . . . ?
C56 C55 C54 C53 -8.3(4) . . . . ?
C29 C30 C25 P2 -175.22(16) . . . . ?
C29 C30 C25 C26 0.3(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C41 C40 C39 C38 -1.2(3) . . . . ?
C21 C20 C19 P2 -171.06(15) . . . . ?
C21 C20 C19 C24 2.0(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C66 C61 C62 C63 2.5(3) . . . . ?
C66 C67 C68 C69 179.6(2) . . . . ?
C66 C65 C64 C63 0.6(4) . . . . ?
C70 C69 C68 C67 0.1(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C68 C67 C66 C61 -179.7(2) . . . . ?
C68 C67 C66 C65 -1.6(4) . . . . ?
C17 C18 C13 P1 177.66(16) . . . . ?
C17 C18 C13 C14 0.1(3) . . . . ?
C17 C16 C15 C14 -0.3(4) . . . . ?
C11 C10 C9 C8 1.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.088 0.229 0.483 124.6 42.9 '1 CH2Cl2'
2 -0.088 0.271 -0.017 124.6 42.9 '1 CH2Cl2'
3 0.088 0.729 0.017 124.6 43.0 '1 CH2Cl2'
4 0.088 0.771 0.517 124.6 42.9 '1 CH2Cl2'
5 0.201 0.252 0.150 16.5 0.3 ?
6 0.201 0.248 0.650 16.5 0.0 ?
7 0.799 0.748 0.850 16.5 0.4 ?
8 0.799 0.752 0.350 16.5 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.977
_oxdiff_exptl_absorpt_empirical_full_min 0.691
####################################################################### 
# 
# 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_1217-cz-s2
_database_code_depnum_ccdc_archive 'CCDC 2323092'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2024-01-02 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        0.11
_chemical_formula_moiety         'C86 H63 Br Cu N4 P3'
_chemical_formula_sum            'C86 H63 Br Cu N4 P3'
_chemical_formula_weight         1388.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Br P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.35530(10)
_cell_length_b                   16.0837(3)
_cell_length_c                   24.9522(2)
_cell_angle_alpha                97.8150(10)
_cell_angle_beta                 100.9750(10)
_cell_angle_gamma                97.9910(10)
_cell_volume                     3983.40(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30073
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.8990
_cell_measurement_theta_min      2.8040
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57274
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.681
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -45.00   0.50    0.40    --  -47.70 -51.00  46.00  148
  2  ω    -43.00  25.00   0.50    0.40    --  -47.70  51.00-167.00  136
  3  ω    -13.00  58.00   0.50    0.40    --   47.70 -51.00  46.00  142
  4  ω     58.00  88.00   0.50    0.40    --   47.70  51.00-167.00   60
  5  ω   -156.00-104.00   0.50    1.61    --  -86.25 -51.00  46.00  104
  6  ω    -54.00 -17.00   0.50    1.61    --  -86.25  51.00-167.00   74
  7  ω     93.00 178.00   0.50    1.61    --  106.49  51.00-167.00  170
  8  ω   -118.00 -73.00   0.50    0.40    --  -47.70-125.00   0.00   90
  9  ω    -25.00  28.00   0.50    0.40    --  -47.70  19.00 -60.00  106
 10  ω   -116.00 -73.00   0.50    0.40    --  -47.70-125.00-180.00   86
 11  ω     60.00  95.00   0.50    0.40    --   47.70-125.00  90.00   70
 12  ω    -49.00 -15.00   0.50    1.61    --  -86.25  45.00  30.00   68
 13  ω    -69.00 -15.00   0.50    1.61    --  -86.25  61.00-120.00  108
 14  ω   -133.00-107.00   0.50    1.61    --  -86.25 -94.00-180.00   52
 15  ω    -70.00 -26.00   0.50    1.61    --  -86.25  61.00   0.00   88
 16  ω    -48.00 -16.00   0.50    1.61    --  -86.25  45.00 -90.00   64
 17  ω   -133.00 -72.00   0.50    1.61    --  -86.25 -15.00  60.00  122
 18  ω     35.00 106.00   0.50    1.61    --  106.49 -77.00 -90.00  142
 19  ω     35.00  70.00   0.50    1.61    --  106.49 -61.00  60.00   70
 20  ω     38.00  68.00   0.50    1.61    --  106.49 -61.00   0.00   60
 21  ω    122.00 174.00   0.50    1.61    --  106.49  30.00 -30.00  104
 22  ω     48.00 109.00   0.50    1.61    --  106.49-125.00  30.00  122
 23  ω     79.00 111.00   0.50    1.61    --  106.49-125.00  60.00   64
 24  ω     68.00 110.00   0.50    1.61    --  106.49-125.00 150.00   84
 25  ω     34.00  68.00   0.50    1.61    --  106.49 -61.00  30.00   68
 26  ω    147.00 175.00   0.50    1.61    --  106.49 125.00-180.00   56
 27  ω     96.00 135.00   0.50    1.61    --  106.49 125.00-180.00   78
 28  ω     40.00  66.00   0.50    1.61    --  106.49 -77.00 150.00   52
 29  ω     78.00 104.00   0.50    1.61    --  106.49 -77.00 150.00   52
 30  ω     93.00 177.00   0.50    1.61    --  106.49  15.00 -60.00  168
 31  ω     98.00 138.00   0.50    1.61    --  106.49  15.00 150.00   80
 32  ω    145.00 172.00   0.50    1.61    --  106.49  15.00 150.00   54
 33  ω     38.00  99.00   0.50    1.61    --  106.49 -94.00 -60.00  122
 34  ω     70.00 111.00   0.50    1.61    --  106.49-125.00 -90.00   82
 35  ω     95.00 139.00   0.50    1.61    --  106.49 125.00  30.00   88
 36  ω     98.00 124.00   0.50    1.61    --  106.49  30.00   0.00   52
 37  ω    147.00 172.00   0.50    1.61    --  106.49  30.00   0.00   50
 38  ω     38.00  63.00   0.50    1.61    --  106.49-125.00 -90.00   50
 39  ω     74.00 108.00   0.50    1.61    --  106.49-110.00 -25.88   68
 40  ω     40.00  65.00   0.50    1.61    --  106.49-110.00 -25.88   50
 41  ω     73.00 107.00   0.50    1.61    --  106.49-103.00 130.76   68
 42  ω     53.00 104.00   0.50    1.61    --  106.49-105.00 103.12  102
 43  ω     39.00 104.00   0.50    1.61    --  106.49 -94.00-120.00  130
 44  ω     34.00  92.00   0.50    1.61    --  106.49 -77.00   0.00  116
 45  ω     41.00  66.00   0.50    1.61    --  106.49 -61.00  90.00   50
 46  ω     40.00 104.00   0.50    1.61    --  106.49 -94.00 150.00  128
 47  ω     82.00 107.00   0.50    1.61    --  106.49-105.00-120.59   50
 48  ω     43.00  69.00   0.50    1.61    --  106.49 -61.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1183257000
_diffrn_orient_matrix_UB_12      0.0384971000
_diffrn_orient_matrix_UB_13      0.0159721000
_diffrn_orient_matrix_UB_21      -0.0955115000
_diffrn_orient_matrix_UB_22      -0.0829590000
_diffrn_orient_matrix_UB_23      -0.0286088000
_diffrn_orient_matrix_UB_31      0.0228358000
_diffrn_orient_matrix_UB_32      -0.0354948000
_diffrn_orient_matrix_UB_33      0.0547293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13530
_reflns_number_total             16170
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         16170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+0.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1374
_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:
 C4(H4), C9(H9), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C26(H26), C30(H30), C31(H31), C33(H33), C36(H36), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C75(H75), C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86)
2.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33292(3) 0.70986(2) 0.34146(2) 0.04396(9) Uani 1 1 d . . . . .
Br1 Br 0.09704(2) 0.70820(2) 0.33778(2) 0.07097(10) Uani 1 1 d . . . . .
P1 P 0.44318(5) 0.84287(3) 0.34277(2) 0.04047(11) Uani 1 1 d . . . . .
P2 P 0.36972(5) 0.66977(3) 0.25371(2) 0.04377(12) Uani 1 1 d . . . . .
P3 P 0.40280(5) 0.62705(3) 0.40373(2) 0.04337(12) Uani 1 1 d . . . . .
N3 N 0.39156(19) 1.00774(12) 0.17355(7) 0.0524(4) Uani 1 1 d . . . . .
N4 N 0.3922(2) 0.85517(13) 0.09807(7) 0.0561(4) Uani 1 1 d . . . . .
N2 N 0.2595(2) 0.26518(13) 0.29138(9) 0.0666(5) Uani 1 1 d . . . . .
N1 N 0.1234(2) 0.64426(15) 0.59155(8) 0.0642(5) Uani 1 1 d . . . . .
C1 C 0.3962(2) 0.85422(14) 0.15520(8) 0.0481(4) Uani 1 1 d . . . . .
C2 C 0.3992(2) 0.94156(14) 0.37428(8) 0.0472(4) Uani 1 1 d . . . . .
C3 C 0.2239(2) 0.70485(14) 0.52930(9) 0.0489(4) Uani 1 1 d . . . . .
C4 C 0.3920(2) 0.77758(14) 0.17469(8) 0.0494(4) Uani 1 1 d . . . . .
H4 H 0.383485 0.727524 0.149801 0.059 Uiso 1 1 calc R . . . .
C5 C 0.2259(2) 0.40287(14) 0.30481(9) 0.0516(5) Uani 1 1 d . . . . .
C6 C 0.3120(2) 0.34588(15) 0.32195(10) 0.0572(5) Uani 1 1 d . . . . .
C7 C 0.4039(2) 0.92932(13) 0.19214(8) 0.0465(4) Uani 1 1 d . . . . .
C8 C 0.3705(2) 0.51504(14) 0.37190(8) 0.0485(4) Uani 1 1 d . . . . .
C9 C 0.4215(2) 0.92644(13) 0.24879(8) 0.0456(4) Uani 1 1 d . . . . .
H9 H 0.433283 0.976812 0.273733 0.055 Uiso 1 1 calc R . . . .
C10 C 0.40010(19) 0.77341(13) 0.23040(8) 0.0434(4) Uani 1 1 d . . . . .
C11 C 0.42166(19) 0.84917(12) 0.26863(7) 0.0418(4) Uani 1 1 d . . . . .
C12 C 0.6245(2) 0.85963(13) 0.36742(8) 0.0462(4) Uani 1 1 d . . . . .
C13 C 0.5810(2) 0.64557(13) 0.43537(9) 0.0486(4) Uani 1 1 d . . . . .
C14 C 0.2874(2) 0.70346(13) 0.48473(9) 0.0483(4) Uani 1 1 d . . . . .
H14 H 0.307788 0.753012 0.470482 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1895(2) 0.62855(15) 0.54920(9) 0.0525(5) Uani 1 1 d . . . . .
C16 C 0.2565(2) 0.48794(14) 0.33047(9) 0.0488(4) Uani 1 1 d . . . . .
H16 H 0.200858 0.526172 0.319866 0.059 Uiso 1 1 calc R . . . .
C17 C 0.6300(2) 0.66177(15) 0.49204(10) 0.0584(5) Uani 1 1 d . . . . .
H17 H 0.571608 0.662261 0.516113 0.070 Uiso 1 1 calc R . . . .
C18 C 0.2196(3) 0.55250(16) 0.52617(10) 0.0599(6) Uani 1 1 d . . . . .
H18 H 0.196523 0.502407 0.539427 0.072 Uiso 1 1 calc R . . . .
C19 C 0.2850(2) 0.55306(15) 0.48292(9) 0.0541(5) Uani 1 1 d . . . . .
H19 H 0.306698 0.502425 0.467201 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6722(2) 0.86610(17) 0.42405(10) 0.0592(5) Uani 1 1 d . . . . .
H20 H 0.612936 0.866817 0.447751 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4935(2) 0.89756(16) 0.07674(9) 0.0561(5) Uani 1 1 d . . . . .
C22 C 0.31991(19) 0.62787(13) 0.46186(8) 0.0454(4) Uani 1 1 d . . . . .
C23 C 0.2785(2) 1.02330(17) 0.13733(9) 0.0577(5) Uani 1 1 d . . . . .
C24 C 0.5177(2) 0.62237(15) 0.24789(9) 0.0533(5) Uani 1 1 d . . . . .
C25 C 0.2418(2) 0.60887(15) 0.19531(9) 0.0565(5) Uani 1 1 d . . . . .
C26 C 0.4547(2) 0.45718(15) 0.38737(10) 0.0566(5) Uani 1 1 d . . . . .
H26 H 0.531413 0.476339 0.414900 0.068 Uiso 1 1 calc R . . . .
C27 C 0.1736(2) 0.76990(16) 0.56174(10) 0.0584(5) Uani 1 1 d . . . . .
C28 C 0.1187(3) 0.35460(16) 0.26224(9) 0.0590(5) Uani 1 1 d . . . . .
C29 C 0.4746(3) 1.08515(16) 0.19569(11) 0.0614(6) Uani 1 1 d . . . . .
C30 C 0.4266(3) 0.37269(17) 0.36286(11) 0.0631(6) Uani 1 1 d . . . . .
H30 H 0.483063 0.334899 0.373505 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7151(2) 0.86027(16) 0.33355(10) 0.0599(5) Uani 1 1 d . . . . .
H31 H 0.685570 0.858446 0.295735 0.072 Uiso 1 1 calc R . . . .
C32 C 0.1421(3) 0.27060(17) 0.25570(10) 0.0651(6) Uani 1 1 d . . . . .
C33 C 0.6701(2) 0.64573(16) 0.40017(11) 0.0584(5) Uani 1 1 d . . . . .
H33 H 0.637877 0.636136 0.362051 0.070 Uiso 1 1 calc R . . . .
C34 C 0.4646(3) 0.87226(18) 0.01884(10) 0.0650(6) Uani 1 1 d . . . . .
C35 C 0.1124(2) 0.72949(18) 0.59896(10) 0.0629(6) Uani 1 1 d . . . . .
C36 C 0.6092(3) 0.95239(18) 0.10442(11) 0.0657(6) Uani 1 1 d . . . . .
H36 H 0.628122 0.968104 0.142724 0.079 Uiso 1 1 calc R . . . .
C37 C 0.2936(3) 1.1104(2) 0.13550(11) 0.0721(7) Uani 1 1 d . . . . .
C38 C 0.4176(3) 1.15011(18) 0.17200(13) 0.0751(7) Uani 1 1 d . . . . .
C39 C 0.4893(3) 1.01774(15) 0.38897(10) 0.0610(5) Uani 1 1 d . . . . .
H39 H 0.574413 1.020118 0.381702 0.073 Uiso 1 1 calc R . . . .
C40 C 0.1652(3) 0.9669(2) 0.10873(11) 0.0703(7) Uani 1 1 d . . . . .
H40 H 0.155642 0.909092 0.110609 0.084 Uiso 1 1 calc R . . . .
C41 C 0.6344(3) 0.66754(18) 0.24123(12) 0.0686(6) Uani 1 1 d . . . . .
H41 H 0.636064 0.722690 0.233681 0.082 Uiso 1 1 calc R . . . .
C42 C 0.3009(3) 0.80188(17) 0.05444(9) 0.0636(6) Uani 1 1 d . . . . .
C43 C 0.8065(2) 0.66003(18) 0.42127(13) 0.0696(7) Uani 1 1 d . . . . .
H43 H 0.865610 0.659024 0.397495 0.084 Uiso 1 1 calc R . . . .
C44 C 0.8073(3) 0.87150(18) 0.44553(11) 0.0684(6) Uani 1 1 d . . . . .
H44 H 0.838310 0.877066 0.483570 0.082 Uiso 1 1 calc R . . . .
C45 C 0.3408(3) 0.81361(19) 0.00461(9) 0.0694(7) Uani 1 1 d . . . . .
C46 C 0.0049(3) 0.3751(2) 0.23043(11) 0.0733(7) Uani 1 1 d . . . . .
H46 H -0.011375 0.430850 0.233932 0.088 Uiso 1 1 calc R . . . .
C47 C 0.5537(4) 0.9037(2) -0.01173(12) 0.0807(8) Uani 1 1 d . . . . .
H47 H 0.536053 0.887926 -0.050004 0.097 Uiso 1 1 calc R . . . .
C48 C 0.7674(3) 0.67734(18) 0.51281(12) 0.0736(7) Uani 1 1 d . . . . .
H48 H 0.800601 0.688920 0.550883 0.088 Uiso 1 1 calc R . . . .
C49 C 0.8539(3) 0.67575(18) 0.47774(14) 0.0753(8) Uani 1 1 d . . . . .
H49 H 0.945408 0.685356 0.492112 0.090 Uiso 1 1 calc R . . . .
C50 C 0.8504(3) 0.8636(2) 0.35521(13) 0.0748(7) Uani 1 1 d . . . . .
H50 H 0.910343 0.862429 0.331788 0.090 Uiso 1 1 calc R . . . .
C51 C 0.3271(3) 1.08786(19) 0.42477(12) 0.0782(8) Uani 1 1 d . . . . .
H51 H 0.302176 1.136698 0.441419 0.094 Uiso 1 1 calc R . . . .
C52 C 0.2736(3) 0.93964(17) 0.38552(13) 0.0717(7) Uani 1 1 d . . . . .
H52 H 0.212881 0.888950 0.376364 0.086 Uiso 1 1 calc R . . . .
C53 C 0.1121(3) 0.6208(2) 0.19313(12) 0.0777(7) Uani 1 1 d . . . . .
H53 H 0.091579 0.656889 0.221558 0.093 Uiso 1 1 calc R . . . .
C54 C 0.1717(3) 0.85605(19) 0.56061(14) 0.0775(7) Uani 1 1 d . . . . .
H54 H 0.210486 0.883692 0.535735 0.093 Uiso 1 1 calc R . . . .
C55 C 0.8951(2) 0.86868(18) 0.41108(13) 0.0711(7) Uani 1 1 d . . . . .
H55 H 0.985180 0.870204 0.425562 0.085 Uiso 1 1 calc R . . . .
C56 C 0.6958(3) 0.9829(2) 0.07275(14) 0.0813(8) Uani 1 1 d . . . . .
H56 H 0.773786 1.020412 0.090182 0.098 Uiso 1 1 calc R . . . .
C57 C 0.0484(3) 0.7741(2) 0.63537(12) 0.0850(9) Uani 1 1 d . . . . .
H57 H 0.006740 0.747159 0.659778 0.102 Uiso 1 1 calc R . . . .
C58 C 0.5955(3) 1.10220(19) 0.23359(14) 0.0778(7) Uani 1 1 d . . . . .
H58 H 0.632808 1.058860 0.248548 0.093 Uiso 1 1 calc R . . . .
C59 C 0.6688(4) 0.9589(2) 0.01566(14) 0.0873(9) Uani 1 1 d . . . . .
H59 H 0.729055 0.980172 -0.004426 0.105 Uiso 1 1 calc R . . . .
C60 C 0.5171(3) 0.53931(18) 0.25809(13) 0.0761(7) Uani 1 1 d . . . . .
H60 H 0.439567 0.506840 0.262650 0.091 Uiso 1 1 calc R . . . .
C61 C 0.0525(4) 0.2055(2) 0.21802(13) 0.0883(9) Uani 1 1 d . . . . .
H61 H 0.068030 0.149642 0.213601 0.106 Uiso 1 1 calc R . . . .
C62 C 0.0667(3) 1.0007(3) 0.07724(13) 0.0917(11) Uani 1 1 d . . . . .
H62 H -0.010305 0.964406 0.057277 0.110 Uiso 1 1 calc R . . . .
C63 C 0.4519(3) 1.09088(18) 0.41472(12) 0.0740(7) Uani 1 1 d . . . . .
H63 H 0.512565 1.141574 0.424939 0.089 Uiso 1 1 calc R . . . .
C64 C 0.1901(4) 1.1411(3) 0.10320(15) 0.0940(11) Uani 1 1 d . . . . .
H64 H 0.197138 1.198817 0.101336 0.113 Uiso 1 1 calc R . . . .
C65 C 0.2373(3) 1.0126(2) 0.41035(16) 0.0907(10) Uani 1 1 d . . . . .
H65 H 0.152022 1.010853 0.417335 0.109 Uiso 1 1 calc R . . . .
C66 C 0.2572(4) 0.7707(3) -0.04537(11) 0.0968(11) Uani 1 1 d . . . . .
H66 H 0.279629 0.778349 -0.078946 0.116 Uiso 1 1 calc R . . . .
C67 C -0.0830(4) 0.3105(3) 0.19362(14) 0.0943(10) Uani 1 1 d . . . . .
H67 H -0.159737 0.322722 0.172255 0.113 Uiso 1 1 calc R . . . .
C68 C -0.0581(4) 0.2278(3) 0.18822(15) 0.1019(11) Uani 1 1 d . . . . .
H68 H -0.119302 0.185730 0.163215 0.122 Uiso 1 1 calc R . . . .
C69 C 0.6349(5) 0.5058(2) 0.26135(17) 0.1026(12) Uani 1 1 d . . . . .
H69 H 0.634952 0.450208 0.267905 0.123 Uiso 1 1 calc R . . . .
C70 C 0.2680(4) 0.5544(2) 0.15243(14) 0.0979(11) Uani 1 1 d . . . . .
H70 H 0.354888 0.545350 0.152722 0.117 Uiso 1 1 calc R . . . .
C71 C 0.1855(3) 0.7472(2) 0.05526(11) 0.0836(9) Uani 1 1 d . . . . .
H71 H 0.161220 0.738879 0.088402 0.100 Uiso 1 1 calc R . . . .
C72 C 0.0117(3) 0.5792(3) 0.14857(16) 0.1016(11) Uani 1 1 d . . . . .
H72 H -0.075529 0.588405 0.147082 0.122 Uiso 1 1 calc R . . . .
C73 C 0.1098(4) 0.8995(2) 0.59787(18) 0.1007(11) Uani 1 1 d . . . . .
H73 H 0.109423 0.957389 0.598484 0.121 Uiso 1 1 calc R . . . .
C74 C 0.3131(4) 0.1886(2) 0.29966(15) 0.0949(10) Uani 1 1 d . . . . .
H74A H 0.408595 0.200454 0.305105 0.142 Uiso 1 1 calc GR . . . .
H74B H 0.277460 0.145392 0.267702 0.142 Uiso 1 1 calc GR . . . .
H74C H 0.288994 0.169130 0.331682 0.142 Uiso 1 1 calc GR . . . .
C75 C 0.7500(3) 0.6322(3) 0.24558(17) 0.0972(11) Uani 1 1 d . . . . .
H75 H 0.828821 0.664202 0.241803 0.117 Uiso 1 1 calc R . . . .
C76 C 0.0792(4) 1.0855(3) 0.07459(15) 0.1021(13) Uani 1 1 d . . . . .
H76 H 0.010965 1.105703 0.052884 0.122 Uiso 1 1 calc R . . . .
C77 C 0.4848(5) 1.2331(2) 0.1881(2) 0.1141(14) Uani 1 1 d . . . . .
H77 H 0.449223 1.277386 0.173624 0.137 Uiso 1 1 calc R . . . .
C78 C 0.0674(4) 0.5804(2) 0.62050(14) 0.0945(10) Uani 1 1 d . . . . .
H78A H 0.011522 0.534317 0.594052 0.142 Uiso 1 1 calc GR . . . .
H78B H 0.015381 0.605418 0.644262 0.142 Uiso 1 1 calc GR . . . .
H78C H 0.138410 0.559111 0.642328 0.142 Uiso 1 1 calc GR . . . .
C79 C 0.0496(4) 0.8587(3) 0.63362(16) 0.1020(12) Uani 1 1 d . . . . .
H79 H 0.008127 0.889624 0.657538 0.122 Uiso 1 1 calc R . . . .
C80 C 0.1425(5) 0.7176(3) -0.04445(14) 0.1141(14) Uani 1 1 d . . . . .
H80 H 0.087199 0.689288 -0.077616 0.137 Uiso 1 1 calc R . . . .
C81 C 0.1081(4) 0.7055(3) 0.00489(15) 0.1089(13) Uani 1 1 d . . . . .
H81 H 0.030480 0.668203 0.004318 0.131 Uiso 1 1 calc R . . . .
C82 C 0.7486(4) 0.5517(3) 0.25525(18) 0.1080(13) Uani 1 1 d . . . . .
H82 H 0.825996 0.527994 0.257707 0.130 Uiso 1 1 calc R . . . .
C83 C 0.6582(4) 1.1855(2) 0.2482(2) 0.1134(14) Uani 1 1 d . . . . .
H83 H 0.738822 1.198967 0.274018 0.136 Uiso 1 1 calc R . . . .
C84 C 0.0394(4) 0.5252(3) 0.10722(17) 0.1118(13) Uani 1 1 d . . . . .
H84 H -0.028521 0.496647 0.077852 0.134 Uiso 1 1 calc R . . . .
C85 C 0.1652(5) 0.5133(3) 0.10909(18) 0.1301(17) Uani 1 1 d . . . . .
H85 H 0.184139 0.476600 0.080560 0.156 Uiso 1 1 calc R . . . .
C86 C 0.6042(6) 1.2494(3) 0.2256(3) 0.1366(18) Uani 1 1 d . . . . .
H86 H 0.649868 1.305040 0.235947 0.164 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Br1 2.4232(3) . ?
Cu1 P1 2.2735(6) . ?
Cu1 P2 2.3145(5) . ?
Cu1 P3 2.2615(5) . ?
P1 C2 1.828(2) . ?
P1 C11 1.8391(18) . ?
P1 C12 1.830(2) . ?
P2 C10 1.845(2) . ?
P2 C24 1.825(2) . ?
P2 C25 1.831(2) . ?
P3 C8 1.825(2) . ?
P3 C13 1.829(2) . ?
P3 C22 1.820(2) . ?
N3 C7 1.416(3) . ?
N3 C23 1.411(3) . ?
N3 C29 1.389(3) . ?
N4 C1 1.420(3) . ?
N4 C21 1.400(3) . ?
N4 C42 1.394(3) . ?
N2 C6 1.393(3) . ?
N2 C32 1.384(4) . ?
N2 C74 1.443(4) . ?
N1 C15 1.378(3) . ?
N1 C35 1.382(4) . ?
N1 C78 1.453(4) . ?
C1 C4 1.383(3) . ?
C1 C7 1.399(3) . ?
C2 C39 1.391(3) . ?
C2 C52 1.379(3) . ?
C3 C14 1.395(3) . ?
C3 C15 1.411(3) . ?
C3 C27 1.450(3) . ?
C4 H4 0.9300 . ?
C4 C10 1.388(3) . ?
C5 C6 1.417(3) . ?
C5 C16 1.395(3) . ?
C5 C28 1.432(3) . ?
C6 C30 1.383(4) . ?
C7 C9 1.398(3) . ?
C8 C16 1.386(3) . ?
C8 C26 1.403(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.399(3) . ?
C10 C11 1.404(3) . ?
C12 C20 1.390(3) . ?
C12 C31 1.377(3) . ?
C13 C17 1.384(3) . ?
C13 C33 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C22 1.384(3) . ?
C15 C18 1.381(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C48 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C22 1.406(3) . ?
C20 H20 0.9300 . ?
C20 C44 1.385(3) . ?
C21 C34 1.409(3) . ?
C21 C36 1.384(4) . ?
C23 C37 1.396(4) . ?
C23 C40 1.385(4) . ?
C24 C41 1.371(4) . ?
C24 C60 1.393(4) . ?
C25 C53 1.375(4) . ?
C25 C70 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C30 1.379(4) . ?
C27 C35 1.400(4) . ?
C27 C54 1.392(4) . ?
C28 C32 1.399(4) . ?
C28 C46 1.397(4) . ?
C29 C38 1.413(4) . ?
C29 C58 1.386(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C50 1.394(4) . ?
C32 C61 1.404(4) . ?
C33 H33 0.9300 . ?
C33 C43 1.385(3) . ?
C34 C45 1.435(4) . ?
C34 C47 1.390(4) . ?
C35 C57 1.401(4) . ?
C36 H36 0.9300 . ?
C36 C56 1.386(4) . ?
C37 C38 1.434(5) . ?
C37 C64 1.402(4) . ?
C38 C77 1.385(5) . ?
C39 H39 0.9300 . ?
C39 C63 1.401(4) . ?
C40 H40 0.9300 . ?
C40 C62 1.384(4) . ?
C41 H41 0.9300 . ?
C41 C75 1.387(4) . ?
C42 C45 1.410(3) . ?
C42 C71 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C49 1.377(4) . ?
C44 H44 0.9300 . ?
C44 C55 1.366(4) . ?
C45 C66 1.403(4) . ?
C46 H46 0.9300 . ?
C46 C67 1.383(4) . ?
C47 H47 0.9300 . ?
C47 C59 1.380(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.366(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C55 1.370(4) . ?
C51 H51 0.9300 . ?
C51 C63 1.358(4) . ?
C51 C65 1.378(5) . ?
C52 H52 0.9300 . ?
C52 C65 1.384(4) . ?
C53 H53 0.9300 . ?
C53 C72 1.389(4) . ?
C54 H54 0.9300 . ?
C54 C73 1.392(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C59 1.388(5) . ?
C57 H57 0.9300 . ?
C57 C79 1.365(5) . ?
C58 H58 0.9300 . ?
C58 C83 1.373(5) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C69 1.394(5) . ?
C61 H61 0.9300 . ?
C61 C68 1.362(5) . ?
C62 H62 0.9300 . ?
C62 C76 1.364(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C64 C76 1.362(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C66 C80 1.369(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.383(5) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C69 C82 1.347(6) . ?
C70 H70 0.9300 . ?
C70 C85 1.382(5) . ?
C71 H71 0.9300 . ?
C71 C81 1.382(4) . ?
C72 H72 0.9300 . ?
C72 C84 1.356(6) . ?
C73 H73 0.9300 . ?
C73 C79 1.368(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75 0.9300 . ?
C75 C82 1.347(6) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 C86 1.370(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.376(6) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C83 C86 1.372(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.336(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?

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 Br1 111.919(18) . . ?
P1 Cu1 P2 89.060(19) . . ?
P2 Cu1 Br1 110.431(18) . . ?
P3 Cu1 Br1 106.972(17) . . ?
P3 Cu1 P1 122.52(2) . . ?
P3 Cu1 P2 114.90(2) . . ?
C2 P1 Cu1 124.95(7) . . ?
C2 P1 C11 105.08(9) . . ?
C2 P1 C12 102.60(10) . . ?
C11 P1 Cu1 102.34(7) . . ?
C12 P1 Cu1 115.84(7) . . ?
C12 P1 C11 103.76(9) . . ?
C10 P2 Cu1 101.85(6) . . ?
C24 P2 Cu1 117.97(7) . . ?
C24 P2 C10 105.06(10) . . ?
C24 P2 C25 103.60(11) . . ?
C25 P2 Cu1 124.23(8) . . ?
C25 P2 C10 101.24(10) . . ?
C8 P3 Cu1 111.13(7) . . ?
C8 P3 C13 102.98(10) . . ?
C13 P3 Cu1 117.38(7) . . ?
C22 P3 Cu1 115.46(7) . . ?
C22 P3 C8 103.65(9) . . ?
C22 P3 C13 104.68(10) . . ?
C23 N3 C7 124.83(19) . . ?
C29 N3 C7 125.73(19) . . ?
C29 N3 C23 108.34(19) . . ?
C21 N4 C1 124.99(19) . . ?
C42 N4 C1 125.40(19) . . ?
C42 N4 C21 108.55(18) . . ?
C6 N2 C74 125.1(3) . . ?
C32 N2 C6 108.1(2) . . ?
C32 N2 C74 126.6(3) . . ?
C15 N1 C35 108.3(2) . . ?
C15 N1 C78 125.3(2) . . ?
C35 N1 C78 126.3(2) . . ?
C4 C1 N4 119.42(19) . . ?
C4 C1 C7 119.33(18) . . ?
C7 C1 N4 121.24(19) . . ?
C39 C2 P1 122.38(17) . . ?
C52 C2 P1 118.70(18) . . ?
C52 C2 C39 118.9(2) . . ?
C14 C3 C15 119.5(2) . . ?
C14 C3 C27 134.4(2) . . ?
C15 C3 C27 106.02(19) . . ?
C1 C4 H4 119.1 . . ?
C1 C4 C10 121.74(19) . . ?
C10 C4 H4 119.1 . . ?
C6 C5 C28 107.0(2) . . ?
C16 C5 C6 119.1(2) . . ?
C16 C5 C28 133.9(2) . . ?
N2 C6 C5 108.4(2) . . ?
C30 C6 N2 129.9(2) . . ?
C30 C6 C5 121.7(2) . . ?
C1 C7 N3 121.70(17) . . ?
C9 C7 N3 119.18(19) . . ?
C9 C7 C1 119.11(18) . . ?
C16 C8 P3 116.79(16) . . ?
C16 C8 C26 120.0(2) . . ?
C26 C8 P3 123.24(17) . . ?
C7 C9 H9 119.4 . . ?
C7 C9 C11 121.20(19) . . ?
C11 C9 H9 119.4 . . ?
C4 C10 P2 120.63(16) . . ?
C4 C10 C11 119.35(18) . . ?
C11 C10 P2 119.84(14) . . ?
C9 C11 P1 122.40(15) . . ?
C9 C11 C10 118.77(17) . . ?
C10 C11 P1 118.80(14) . . ?
C20 C12 P1 117.04(16) . . ?
C31 C12 P1 124.54(17) . . ?
C31 C12 C20 118.3(2) . . ?
C17 C13 P3 123.17(17) . . ?
C17 C13 C33 119.2(2) . . ?
C33 C13 P3 117.59(17) . . ?
C3 C14 H14 120.2 . . ?
C22 C14 C3 119.56(19) . . ?
C22 C14 H14 120.2 . . ?
N1 C15 C3 109.5(2) . . ?
N1 C15 C18 129.1(2) . . ?
C18 C15 C3 121.41(19) . . ?
C5 C16 H16 120.3 . . ?
C8 C16 C5 119.49(19) . . ?
C8 C16 H16 120.3 . . ?
C13 C17 H17 120.2 . . ?
C13 C17 C48 119.6(2) . . ?
C48 C17 H17 120.2 . . ?
C15 C18 H18 121.0 . . ?
C19 C18 C15 118.0(2) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C22 122.0(2) . . ?
C22 C19 H19 119.0 . . ?
C12 C20 H20 119.7 . . ?
C44 C20 C12 120.6(2) . . ?
C44 C20 H20 119.7 . . ?
N4 C21 C34 108.6(2) . . ?
C36 C21 N4 129.5(2) . . ?
C36 C21 C34 121.9(2) . . ?
C14 C22 P3 119.06(15) . . ?
C14 C22 C19 119.46(19) . . ?
C19 C22 P3 121.45(16) . . ?
C37 C23 N3 108.4(2) . . ?
C40 C23 N3 129.3(2) . . ?
C40 C23 C37 122.2(2) . . ?
C41 C24 P2 123.31(19) . . ?
C41 C24 C60 118.4(2) . . ?
C60 C24 P2 117.7(2) . . ?
C53 C25 P2 117.6(2) . . ?
C53 C25 C70 118.1(3) . . ?
C70 C25 P2 124.2(2) . . ?
C8 C26 H26 119.1 . . ?
C30 C26 C8 121.8(2) . . ?
C30 C26 H26 119.1 . . ?
C35 C27 C3 106.5(2) . . ?
C54 C27 C3 133.6(2) . . ?
C54 C27 C35 119.9(2) . . ?
C32 C28 C5 106.6(2) . . ?
C46 C28 C5 133.5(2) . . ?
C46 C28 C32 119.9(2) . . ?
N3 C29 C38 108.5(2) . . ?
C58 C29 N3 129.5(2) . . ?
C58 C29 C38 122.0(3) . . ?
C6 C30 H30 121.0 . . ?
C26 C30 C6 118.0(2) . . ?
C26 C30 H30 121.0 . . ?
C12 C31 H31 119.6 . . ?
C12 C31 C50 120.9(2) . . ?
C50 C31 H31 119.6 . . ?
N2 C32 C28 109.8(2) . . ?
N2 C32 C61 128.8(3) . . ?
C28 C32 C61 121.4(3) . . ?
C13 C33 H33 119.6 . . ?
C43 C33 C13 120.7(2) . . ?
C43 C33 H33 119.6 . . ?
C21 C34 C45 107.0(2) . . ?
C47 C34 C21 119.4(3) . . ?
C47 C34 C45 133.6(3) . . ?
N1 C35 C27 109.7(2) . . ?
N1 C35 C57 129.1(3) . . ?
C27 C35 C57 121.2(3) . . ?
C21 C36 H36 121.3 . . ?
C21 C36 C56 117.3(3) . . ?
C56 C36 H36 121.3 . . ?
C23 C37 C38 107.6(2) . . ?
C23 C37 C64 118.4(3) . . ?
C64 C37 C38 134.0(3) . . ?
C29 C38 C37 107.1(2) . . ?
C77 C38 C29 118.3(3) . . ?
C77 C38 C37 134.6(3) . . ?
C2 C39 H39 120.0 . . ?
C2 C39 C63 120.1(2) . . ?
C63 C39 H39 120.0 . . ?
C23 C40 H40 121.6 . . ?
C62 C40 C23 116.9(3) . . ?
C62 C40 H40 121.6 . . ?
C24 C41 H41 119.5 . . ?
C24 C41 C75 121.0(3) . . ?
C75 C41 H41 119.5 . . ?
N4 C42 C45 108.4(2) . . ?
C71 C42 N4 129.6(2) . . ?
C71 C42 C45 122.0(2) . . ?
C33 C43 H43 120.3 . . ?
C49 C43 C33 119.5(3) . . ?
C49 C43 H43 120.3 . . ?
C20 C44 H44 119.9 . . ?
C55 C44 C20 120.3(2) . . ?
C55 C44 H44 119.9 . . ?
C42 C45 C34 107.4(2) . . ?
C66 C45 C34 134.4(3) . . ?
C66 C45 C42 118.2(3) . . ?
C28 C46 H46 120.9 . . ?
C67 C46 C28 118.3(3) . . ?
C67 C46 H46 120.9 . . ?
C34 C47 H47 120.5 . . ?
C59 C47 C34 118.9(3) . . ?
C59 C47 H47 120.5 . . ?
C17 C48 H48 119.7 . . ?
C49 C48 C17 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C43 C49 H49 119.8 . . ?
C48 C49 C43 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C31 C50 H50 120.1 . . ?
C55 C50 C31 119.8(2) . . ?
C55 C50 H50 120.1 . . ?
C63 C51 H51 119.9 . . ?
C63 C51 C65 120.2(3) . . ?
C65 C51 H51 119.9 . . ?
C2 C52 H52 119.8 . . ?
C2 C52 C65 120.5(3) . . ?
C65 C52 H52 119.8 . . ?
C25 C53 H53 119.9 . . ?
C25 C53 C72 120.2(3) . . ?
C72 C53 H53 119.9 . . ?
C27 C54 H54 121.0 . . ?
C73 C54 C27 117.9(3) . . ?
C73 C54 H54 121.0 . . ?
C44 C55 C50 120.0(2) . . ?
C44 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C36 C56 H56 119.2 . . ?
C36 C56 C59 121.6(3) . . ?
C59 C56 H56 119.2 . . ?
C35 C57 H57 121.3 . . ?
C79 C57 C35 117.4(3) . . ?
C79 C57 H57 121.3 . . ?
C29 C58 H58 121.3 . . ?
C83 C58 C29 117.5(3) . . ?
C83 C58 H58 121.3 . . ?
C47 C59 C56 120.9(3) . . ?
C47 C59 H59 119.5 . . ?
C56 C59 H59 119.5 . . ?
C24 C60 H60 120.6 . . ?
C24 C60 C69 118.8(3) . . ?
C69 C60 H60 120.6 . . ?
C32 C61 H61 121.5 . . ?
C68 C61 C32 117.0(3) . . ?
C68 C61 H61 121.5 . . ?
C40 C62 H62 119.0 . . ?
C76 C62 C40 122.0(4) . . ?
C76 C62 H62 119.0 . . ?
C39 C63 H63 119.9 . . ?
C51 C63 C39 120.1(3) . . ?
C51 C63 H63 119.9 . . ?
C37 C64 H64 120.3 . . ?
C76 C64 C37 119.4(4) . . ?
C76 C64 H64 120.3 . . ?
C51 C65 C52 120.3(3) . . ?
C51 C65 H65 119.9 . . ?
C52 C65 H65 119.9 . . ?
C45 C66 H66 120.2 . . ?
C80 C66 C45 119.7(3) . . ?
C80 C66 H66 120.2 . . ?
C46 C67 H67 119.6 . . ?
C46 C67 C68 120.7(3) . . ?
C68 C67 H67 119.6 . . ?
C61 C68 C67 122.7(3) . . ?
C61 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C60 C69 H69 119.2 . . ?
C82 C69 C60 121.7(3) . . ?
C82 C69 H69 119.2 . . ?
C25 C70 H70 120.0 . . ?
C25 C70 C85 120.1(4) . . ?
C85 C70 H70 120.0 . . ?
C42 C71 H71 121.3 . . ?
C81 C71 C42 117.4(3) . . ?
C81 C71 H71 121.3 . . ?
C53 C72 H72 119.6 . . ?
C84 C72 C53 120.7(4) . . ?
C84 C72 H72 119.6 . . ?
C54 C73 H73 119.3 . . ?
C79 C73 C54 121.3(3) . . ?
C79 C73 H73 119.3 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C41 C75 H75 119.9 . . ?
C82 C75 C41 120.2(3) . . ?
C82 C75 H75 119.9 . . ?
C62 C76 H76 119.5 . . ?
C64 C76 C62 121.1(3) . . ?
C64 C76 H76 119.5 . . ?
C38 C77 H77 120.4 . . ?
C86 C77 C38 119.3(4) . . ?
C86 C77 H77 120.4 . . ?
N1 C78 H78A 109.5 . . ?
N1 C78 H78B 109.5 . . ?
N1 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C57 C79 C73 122.2(3) . . ?
C57 C79 H79 118.9 . . ?
C73 C79 H79 118.9 . . ?
C66 C80 H80 119.6 . . ?
C66 C80 C81 120.9(3) . . ?
C81 C80 H80 119.6 . . ?
C71 C81 H81 119.1 . . ?
C80 C81 C71 121.9(4) . . ?
C80 C81 H81 119.1 . . ?
C69 C82 C75 119.9(3) . . ?
C69 C82 H82 120.1 . . ?
C75 C82 H82 120.1 . . ?
C58 C83 H83 119.4 . . ?
C86 C83 C58 121.3(4) . . ?
C86 C83 H83 119.4 . . ?
C72 C84 H84 120.3 . . ?
C85 C84 C72 119.4(3) . . ?
C85 C84 H84 120.3 . . ?
C70 C85 H85 119.2 . . ?
C84 C85 C70 121.5(4) . . ?
C84 C85 H85 119.2 . . ?
C77 C86 C83 121.6(4) . . ?
C77 C86 H86 119.2 . . ?
C83 C86 H86 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C2 C39 160.06(16) . . . . ?
Cu1 P1 C2 C52 -17.7(2) . . . . ?
Cu1 P1 C11 C9 152.44(15) . . . . ?
Cu1 P1 C11 C10 -25.36(16) . . . . ?
Cu1 P1 C12 C20 -74.48(19) . . . . ?
Cu1 P1 C12 C31 100.80(19) . . . . ?
Cu1 P2 C10 C4 -162.86(16) . . . . ?
Cu1 P2 C10 C11 12.27(16) . . . . ?
Cu1 P2 C24 C41 -98.0(2) . . . . ?
Cu1 P2 C24 C60 73.2(2) . . . . ?
Cu1 P2 C25 C53 31.8(2) . . . . ?
Cu1 P2 C25 C70 -150.7(3) . . . . ?
Cu1 P3 C8 C16 -33.87(17) . . . . ?
Cu1 P3 C8 C26 146.02(16) . . . . ?
Cu1 P3 C13 C17 125.60(17) . . . . ?
Cu1 P3 C13 C33 -52.4(2) . . . . ?
Cu1 P3 C22 C14 -38.00(18) . . . . ?
Cu1 P3 C22 C19 140.21(16) . . . . ?
P1 C2 C39 C63 -177.8(2) . . . . ?
P1 C2 C52 C65 178.7(3) . . . . ?
P1 C12 C20 C44 174.4(2) . . . . ?
P1 C12 C31 C50 -172.5(2) . . . . ?
P2 C10 C11 P1 8.8(2) . . . . ?
P2 C10 C11 C9 -169.10(15) . . . . ?
P2 C24 C41 C75 169.9(2) . . . . ?
P2 C24 C60 C69 -171.4(3) . . . . ?
P2 C25 C53 C72 177.2(3) . . . . ?
P2 C25 C70 C85 -177.8(4) . . . . ?
P3 C8 C16 C5 -179.55(15) . . . . ?
P3 C8 C26 C30 179.32(19) . . . . ?
P3 C13 C17 C48 -178.38(19) . . . . ?
P3 C13 C33 C43 179.47(19) . . . . ?
N3 C7 C9 C11 173.93(18) . . . . ?
N3 C23 C37 C38 -0.9(3) . . . . ?
N3 C23 C37 C64 -177.9(2) . . . . ?
N3 C23 C40 C62 177.8(2) . . . . ?
N3 C29 C38 C37 1.8(3) . . . . ?
N3 C29 C38 C77 -179.7(3) . . . . ?
N3 C29 C58 C83 179.4(3) . . . . ?
N4 C1 C4 C10 177.84(19) . . . . ?
N4 C1 C7 N3 7.9(3) . . . . ?
N4 C1 C7 C9 -173.49(19) . . . . ?
N4 C21 C34 C45 0.9(3) . . . . ?
N4 C21 C34 C47 -177.8(2) . . . . ?
N4 C21 C36 C56 177.4(3) . . . . ?
N4 C42 C45 C34 3.4(3) . . . . ?
N4 C42 C45 C66 -175.3(3) . . . . ?
N4 C42 C71 C81 175.8(3) . . . . ?
N2 C6 C30 C26 -179.0(2) . . . . ?
N2 C32 C61 C68 178.8(3) . . . . ?
N1 C15 C18 C19 178.7(2) . . . . ?
N1 C35 C57 C79 -178.6(3) . . . . ?
C1 N4 C21 C34 170.0(2) . . . . ?
C1 N4 C21 C36 -6.8(4) . . . . ?
C1 N4 C42 C45 -171.6(2) . . . . ?
C1 N4 C42 C71 10.8(5) . . . . ?
C1 C4 C10 P2 171.05(16) . . . . ?
C1 C4 C10 C11 -4.1(3) . . . . ?
C1 C7 C9 C11 -4.7(3) . . . . ?
C2 P1 C11 C9 20.66(19) . . . . ?
C2 P1 C11 C10 -157.13(15) . . . . ?
C2 P1 C12 C20 65.02(19) . . . . ?
C2 P1 C12 C31 -119.7(2) . . . . ?
C2 C39 C63 C51 -0.8(4) . . . . ?
C2 C52 C65 C51 -0.8(5) . . . . ?
C3 C14 C22 P3 -179.98(15) . . . . ?
C3 C14 C22 C19 1.8(3) . . . . ?
C3 C15 C18 C19 0.1(4) . . . . ?
C3 C27 C35 N1 0.5(3) . . . . ?
C3 C27 C35 C57 -177.6(2) . . . . ?
C3 C27 C54 C73 178.1(3) . . . . ?
C4 C1 C7 N3 -171.86(19) . . . . ?
C4 C1 C7 C9 6.7(3) . . . . ?
C4 C10 C11 P1 -176.02(15) . . . . ?
C4 C10 C11 C9 6.1(3) . . . . ?
C5 C6 C30 C26 0.8(4) . . . . ?
C5 C28 C32 N2 -1.1(3) . . . . ?
C5 C28 C32 C61 178.0(2) . . . . ?
C5 C28 C46 C67 -177.2(3) . . . . ?
C6 N2 C32 C28 0.9(3) . . . . ?
C6 N2 C32 C61 -178.1(3) . . . . ?
C6 C5 C16 C8 0.3(3) . . . . ?
C6 C5 C28 C32 0.9(2) . . . . ?
C6 C5 C28 C46 179.3(3) . . . . ?
C7 N3 C23 C37 170.5(2) . . . . ?
C7 N3 C23 C40 -6.8(4) . . . . ?
C7 N3 C29 C38 -170.7(2) . . . . ?
C7 N3 C29 C58 10.6(4) . . . . ?
C7 C1 C4 C10 -2.4(3) . . . . ?
C7 C9 C11 P1 -179.53(15) . . . . ?
C7 C9 C11 C10 -1.7(3) . . . . ?
C8 P3 C13 C17 -112.0(2) . . . . ?
C8 P3 C13 C33 70.03(19) . . . . ?
C8 P3 C22 C14 -159.76(16) . . . . ?
C8 P3 C22 C19 18.4(2) . . . . ?
C8 C26 C30 C6 0.1(4) . . . . ?
C10 P2 C24 C41 14.6(2) . . . . ?
C10 P2 C24 C60 -174.2(2) . . . . ?
C10 P2 C25 C53 -81.0(2) . . . . ?
C10 P2 C25 C70 96.4(3) . . . . ?
C11 P1 C2 C39 -82.7(2) . . . . ?
C11 P1 C2 C52 99.5(2) . . . . ?
C11 P1 C12 C20 174.24(18) . . . . ?
C11 P1 C12 C31 -10.5(2) . . . . ?
C12 P1 C2 C39 25.5(2) . . . . ?
C12 P1 C2 C52 -152.2(2) . . . . ?
C12 P1 C11 C9 -86.70(17) . . . . ?
C12 P1 C11 C10 95.50(16) . . . . ?
C12 C20 C44 C55 -1.4(4) . . . . ?
C12 C31 C50 C55 -1.8(4) . . . . ?
C13 P3 C8 C16 -160.38(16) . . . . ?
C13 P3 C8 C26 19.5(2) . . . . ?
C13 P3 C22 C14 92.63(17) . . . . ?
C13 P3 C22 C19 -89.16(19) . . . . ?
C13 C17 C48 C49 -0.8(4) . . . . ?
C13 C33 C43 C49 -1.2(4) . . . . ?
C14 C3 C15 N1 -177.57(19) . . . . ?
C14 C3 C15 C18 1.3(3) . . . . ?
C14 C3 C27 C35 176.4(2) . . . . ?
C14 C3 C27 C54 -0.9(5) . . . . ?
C15 N1 C35 C27 -0.9(3) . . . . ?
C15 N1 C35 C57 177.0(3) . . . . ?
C15 C3 C14 C22 -2.2(3) . . . . ?
C15 C3 C27 C35 0.0(2) . . . . ?
C15 C3 C27 C54 -177.2(3) . . . . ?
C15 C18 C19 C22 -0.6(4) . . . . ?
C16 C5 C6 N2 178.78(19) . . . . ?
C16 C5 C6 C30 -1.0(3) . . . . ?
C16 C5 C28 C32 -178.1(2) . . . . ?
C16 C5 C28 C46 0.2(5) . . . . ?
C16 C8 C26 C30 -0.8(3) . . . . ?
C17 C13 C33 C43 1.4(4) . . . . ?
C17 C48 C49 C43 1.0(4) . . . . ?
C18 C19 C22 P3 -178.58(19) . . . . ?
C18 C19 C22 C14 -0.4(3) . . . . ?
C20 C12 C31 C50 2.7(4) . . . . ?
C20 C44 C55 C50 2.4(4) . . . . ?
C21 N4 C1 C4 -118.1(3) . . . . ?
C21 N4 C1 C7 62.1(3) . . . . ?
C21 N4 C42 C45 -2.9(3) . . . . ?
C21 N4 C42 C71 179.4(3) . . . . ?
C21 C34 C45 C42 -2.6(3) . . . . ?
C21 C34 C45 C66 175.8(4) . . . . ?
C21 C34 C47 C59 0.3(4) . . . . ?
C21 C36 C56 C59 -0.8(4) . . . . ?
C22 P3 C8 C16 90.74(16) . . . . ?
C22 P3 C8 C26 -89.37(19) . . . . ?
C22 P3 C13 C17 -3.9(2) . . . . ?
C22 P3 C13 C33 178.13(17) . . . . ?
C23 N3 C7 C1 60.1(3) . . . . ?
C23 N3 C7 C9 -118.5(2) . . . . ?
C23 N3 C29 C38 -2.3(3) . . . . ?
C23 N3 C29 C58 179.0(3) . . . . ?
C23 C37 C38 C29 -0.5(3) . . . . ?
C23 C37 C38 C77 -178.8(4) . . . . ?
C23 C37 C64 C76 -0.3(4) . . . . ?
C23 C40 C62 C76 -0.6(4) . . . . ?
C24 P2 C10 C4 73.58(19) . . . . ?
C24 P2 C10 C11 -111.28(17) . . . . ?
C24 P2 C25 C53 170.3(2) . . . . ?
C24 P2 C25 C70 -12.3(3) . . . . ?
C24 C41 C75 C82 1.5(6) . . . . ?
C24 C60 C69 C82 0.4(6) . . . . ?
C25 P2 C10 C4 -33.98(19) . . . . ?
C25 P2 C10 C11 141.16(17) . . . . ?
C25 P2 C24 C41 120.4(2) . . . . ?
C25 P2 C24 C60 -68.4(2) . . . . ?
C25 C53 C72 C84 1.2(6) . . . . ?
C25 C70 C85 C84 0.3(8) . . . . ?
C26 C8 C16 C5 0.5(3) . . . . ?
C27 C3 C14 C22 -178.2(2) . . . . ?
C27 C3 C15 N1 -0.6(2) . . . . ?
C27 C3 C15 C18 178.2(2) . . . . ?
C27 C35 C57 C79 -0.8(4) . . . . ?
C27 C54 C73 C79 -1.7(5) . . . . ?
C28 C5 C6 N2 -0.4(2) . . . . ?
C28 C5 C6 C30 179.8(2) . . . . ?
C28 C5 C16 C8 179.3(2) . . . . ?
C28 C32 C61 C68 -0.1(5) . . . . ?
C28 C46 C67 C68 -0.5(5) . . . . ?
C29 N3 C7 C1 -133.3(2) . . . . ?
C29 N3 C7 C9 48.1(3) . . . . ?
C29 N3 C23 C37 2.0(3) . . . . ?
C29 N3 C23 C40 -175.3(2) . . . . ?
C29 C38 C77 C86 0.9(6) . . . . ?
C29 C58 C83 C86 -1.0(7) . . . . ?
C31 C12 C20 C44 -1.1(4) . . . . ?
C31 C50 C55 C44 -0.8(5) . . . . ?
C32 N2 C6 C5 -0.2(3) . . . . ?
C32 N2 C6 C30 179.5(2) . . . . ?
C32 C28 C46 C67 0.9(4) . . . . ?
C32 C61 C68 C67 0.6(6) . . . . ?
C33 C13 C17 C48 -0.4(3) . . . . ?
C33 C43 C49 C48 0.0(4) . . . . ?
C34 C21 C36 C56 1.0(4) . . . . ?
C34 C45 C66 C80 -180.0(4) . . . . ?
C34 C47 C59 C56 -0.1(5) . . . . ?
C35 N1 C15 C3 0.9(3) . . . . ?
C35 N1 C15 C18 -177.8(2) . . . . ?
C35 C27 C54 C73 1.1(4) . . . . ?
C35 C57 C79 C73 0.3(5) . . . . ?
C36 C21 C34 C45 177.9(2) . . . . ?
C36 C21 C34 C47 -0.7(4) . . . . ?
C36 C56 C59 C47 0.4(5) . . . . ?
C37 C23 C40 C62 0.8(4) . . . . ?
C37 C38 C77 C86 178.9(4) . . . . ?
C37 C64 C76 C62 0.6(5) . . . . ?
C38 C29 C58 C83 0.9(5) . . . . ?
C38 C37 C64 C76 -176.4(3) . . . . ?
C38 C77 C86 C83 -0.9(9) . . . . ?
C39 C2 C52 C65 0.9(4) . . . . ?
C40 C23 C37 C38 176.6(2) . . . . ?
C40 C23 C37 C64 -0.4(4) . . . . ?
C40 C62 C76 C64 -0.1(5) . . . . ?
C41 C24 C60 C69 0.3(4) . . . . ?
C41 C75 C82 C69 -0.8(6) . . . . ?
C42 N4 C1 C4 48.7(3) . . . . ?
C42 N4 C1 C7 -131.0(3) . . . . ?
C42 N4 C21 C34 1.3(3) . . . . ?
C42 N4 C21 C36 -175.5(3) . . . . ?
C42 C45 C66 C80 -1.7(6) . . . . ?
C42 C71 C81 C80 -0.4(7) . . . . ?
C45 C34 C47 C59 -177.9(3) . . . . ?
C45 C42 C71 C81 -1.5(5) . . . . ?
C45 C66 C80 C81 -0.1(7) . . . . ?
C46 C28 C32 N2 -179.7(2) . . . . ?
C46 C28 C32 C61 -0.6(4) . . . . ?
C46 C67 C68 C61 -0.3(6) . . . . ?
C47 C34 C45 C42 175.8(3) . . . . ?
C47 C34 C45 C66 -5.8(6) . . . . ?
C52 C2 C39 C63 0.0(4) . . . . ?
C53 C25 C70 C85 -0.3(6) . . . . ?
C53 C72 C84 C85 -1.2(7) . . . . ?
C54 C27 C35 N1 178.3(2) . . . . ?
C54 C27 C35 C57 0.1(4) . . . . ?
C54 C73 C79 C57 1.0(6) . . . . ?
C58 C29 C38 C37 -179.4(3) . . . . ?
C58 C29 C38 C77 -0.9(5) . . . . ?
C58 C83 C86 C77 1.0(9) . . . . ?
C60 C24 C41 C75 -1.2(4) . . . . ?
C60 C69 C82 C75 -0.2(7) . . . . ?
C63 C51 C65 C52 0.0(5) . . . . ?
C64 C37 C38 C29 175.9(3) . . . . ?
C64 C37 C38 C77 -2.4(6) . . . . ?
C65 C51 C63 C39 0.8(5) . . . . ?
C66 C80 C81 C71 1.2(8) . . . . ?
C70 C25 C53 C72 -0.4(5) . . . . ?
C71 C42 C45 C34 -178.7(3) . . . . ?
C71 C42 C45 C66 2.6(5) . . . . ?
C72 C84 C85 C70 0.5(8) . . . . ?
C74 N2 C6 C5 -175.1(3) . . . . ?
C74 N2 C6 C30 4.6(4) . . . . ?
C74 N2 C32 C28 175.6(3) . . . . ?
C74 N2 C32 C61 -3.4(5) . . . . ?
C78 N1 C15 C3 177.1(3) . . . . ?
C78 N1 C15 C18 -1.6(4) . . . . ?
C78 N1 C35 C27 -177.0(3) . . . . ?
C78 N1 C35 C57 0.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.500 0.000 869.3 204.6 '8 CH3CH2OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.898
_oxdiff_exptl_absorpt_empirical_full_min 0.429
####################################################################### 
# 
# 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_cz-s2-i
_database_code_depnum_ccdc_archive 'CCDC 2285410'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H63 Cu I N4 P3, C H2 Cl2'
_chemical_formula_sum            'C87 H65 Cl2 Cu I N4 P3'
_chemical_formula_weight         1520.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.38730(10)
_cell_length_b                   15.8741(2)
_cell_length_c                   24.5313(3)
_cell_angle_alpha                98.9400(10)
_cell_angle_beta                 100.9360(10)
_cell_angle_gamma                97.5010(10)
_cell_volume                     3869.47(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28256
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6200
_cell_measurement_theta_min      2.8390
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.790
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 129.00   0.50    0.91    --  106.49  61.00  60.00   74
  2  ω    153.00 178.00   0.50    0.91    --  106.49  61.00  60.00   50
  3  ω    112.00 154.00   0.50    0.91    --  106.49  45.00 150.00   84
  4  ω     83.00 178.00   0.50    0.91    --  106.49  78.00 157.00  190
  5  ω    135.00 177.00   0.50    0.91    --  106.49  30.00 120.00   84
  6  ω     95.00 120.00   0.50    0.23    --   47.70  78.00 157.00   50
  7  ω     46.00  72.00   0.50    0.23    --   47.70  78.00 157.00   52
  8  ω     93.00 177.00   0.50    0.91    --  106.49  15.00  90.00  168
  9  ω    134.00 166.00   0.50    0.91    --  106.49  30.00-120.00   64
 10  ω    104.00 129.00   0.50    0.91    --  106.49  30.00-120.00   50
 11  ω     36.00 162.00   0.50    0.91    --  106.49   0.00  30.00  252
 12  ω    -70.00  23.00   0.50    0.23    --  -47.70  78.00 157.00  186
 13  ω    -26.00  28.00   0.50    0.23    --  -47.70  19.00 150.00  108
 14  ω    -23.00  27.00   0.50    0.23    --  -47.70  19.00 -90.00  100
 15  ω    -26.00  25.00   0.50    0.23    --   47.70 -19.00 -60.00  102
 16  ω     34.00  60.00   0.50    0.91    --  106.49 -61.00-180.00   52
 17  ω     21.00  61.00   0.50    0.23    --   47.70 -78.00  32.00   80
 18  ω     41.00  68.00   0.50    0.91    --  106.49 -61.00  60.00   54
 19  ω     55.00  97.00   0.50    0.91    --  106.49 -78.00  32.00   84
 20  ω    -85.00 -14.00   0.50    0.23    --  -47.70 125.00 -60.00  142
 21  ω     35.00  62.00   0.50    0.91    --  106.49 -77.00 -60.00   54
 22  ω     42.00  67.00   0.50    0.91    --  106.49 -61.00-150.00   50
 23  ω    123.00 174.00   0.50    0.91    --  106.49 125.00  90.00  102
 24  ω     34.00 107.00   0.50    0.91    --  106.49-115.00 150.10  146
 25  ω     40.00  84.00   0.50    0.23    --   47.70-125.00 120.00   88
 26  ω     53.00 108.00   0.50    0.91    --  106.49-110.00  58.17  110
 27  ω     54.00 111.00   0.50    0.91    --  106.49-125.00   0.00  114
 28  ω     36.00  86.00   0.50    0.91    --  106.49 -94.00 -90.00  100
 29  ω     67.00  99.00   0.50    0.91    --  106.49 -94.00-120.00   64
 30  ω     40.00 107.00   0.50    0.91    --  106.49-104.00-141.33  134
 31  ω     37.00 105.00   0.50    0.91    --  106.49-125.00-180.00  136
 32  ω     71.00 111.00   0.50    0.91    --  106.49-125.00-120.00   80
 33  ω     35.00  78.00   0.50    0.91    --  106.49-125.00 -90.00   86
 34  ω   -106.00 -25.00   0.50    0.23    --  -47.70 -78.00  32.00  162
 35  ω   -135.00-110.00   0.50    0.91    --  -86.25 -78.00  32.00   50
 36  ω     40.00 105.00   0.50    0.91    --  106.49-125.00  60.00  130
 37  ω     85.00 110.00   0.50    0.91    --  106.49-125.00  30.00   50
 38  ω     45.00  72.00   0.50    0.91    --  106.49-125.00  30.00   54
 39  ω     82.00 111.00   0.50    0.91    --  106.49-125.00 150.00   58
 40  ω     46.00  74.00   0.50    0.91    --  106.49-125.00 150.00   56
 41  ω   -142.00 -97.00   0.50    0.91    --  -86.25 -94.00  90.00   90
 42  ω    -50.00 -16.00   0.50    0.91    --  -86.25  78.00 157.00   68
 43  ω    -50.00 -20.00   0.50    0.91    --  -86.25  45.00 -30.00   60
 44  ω    -44.00 -15.00   0.50    0.91    --  -86.25  45.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0884097000
_diffrn_orient_matrix_UB_12      -0.0704127000
_diffrn_orient_matrix_UB_13      0.0046094000
_diffrn_orient_matrix_UB_21      0.0431076000
_diffrn_orient_matrix_UB_22      0.0158446000
_diffrn_orient_matrix_UB_23      -0.0547764000
_diffrn_orient_matrix_UB_31      0.1173954000
_diffrn_orient_matrix_UB_32      0.0686487000
_diffrn_orient_matrix_UB_33      0.0348491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14170
_reflns_number_total             15702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+7.0211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1665
_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:
 C83(H83A,H83B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C22(H22), C26(H26), C32(H32), C36(H36), C38(H38),
 C40(H40), C44(H44), C46(H46), C50(H50), C54(H54), C56(H56), C58(H58), C62(H62),
  C66(H66), C74(H74), C82(H82), C84(H84), C86(H86), C11(H11), C23(H23),
 C47(H47), C3(H3), C25(H25), C13(H13), C53(H53), C27(H27), C55(H55), C57(H57),
 C29(H29), C59(H59), C15(H15), C61(H61), C31(H31), C63(H63), C2(H2), C65(H65),
 C33(H33), C67(H67), C17(H17), C69(H69), C35(H35), C71(H71), C9(H9), C73(H73),
 C37(H37), C19(H19), C77(H77), C39(H39), C79(H79), C5(H5), C81(H81), C41(H41),
 C21(H21), C85(H85), C43(H43)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.41530(2) 0.30346(2) 0.66809(2) 0.03365(9) Uani 1 1 d . . . . .
Cu1 Cu 0.16299(5) 0.29638(3) 0.66214(2) 0.02276(12) Uani 1 1 d . . . . .
P3 P 0.05880(8) 0.16070(5) 0.65899(3) 0.02013(17) Uani 1 1 d . . . . .
P1 P 0.09287(9) 0.37837(6) 0.59894(4) 0.02309(18) Uani 1 1 d . . . . .
P2 P 0.12968(9) 0.33574(6) 0.75210(4) 0.02279(18) Uani 1 1 d . . . . .
Cl2 Cl 0.4242(2) 0.03492(11) 0.74550(7) 0.0769(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5934(3) 0.17938(19) 0.82439(14) 0.1390(12) Uani 1 1 d . . . . .
N3 N 0.1153(3) 0.1455(2) 0.90713(12) 0.0271(6) Uani 1 1 d . . . . .
N4 N 0.1132(3) -0.0091(2) 0.82776(13) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.2451(4) 0.7481(2) 0.71212(14) 0.0323(7) Uani 1 1 d . . . . .
N1 N 0.3786(3) 0.3572(2) 0.40979(13) 0.0312(7) Uani 1 1 d . . . . .
C1 C 0.0831(3) 0.1532(2) 0.73426(13) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.1060(3) 0.2305(2) 0.77458(14) 0.0227(7) Uani 1 1 d . . . . .
C6 C 0.3106(4) 0.3740(2) 0.45243(15) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.1119(4) 0.1471(2) 0.84964(14) 0.0245(7) Uani 1 1 d . . . . .
C10 C -0.0835(4) 0.3578(2) 0.56571(17) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.1025(3) 0.0711(2) 0.81025(15) 0.0231(7) Uani 1 1 d . . . . .
C14 C 0.2150(4) 0.4519(2) 0.52014(16) 0.0267(7) Uani 1 1 d . . . . .
H14 H 0.193363 0.504692 0.537072 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1775(3) 0.3767(2) 0.54033(15) 0.0246(7) Uani 1 1 d . . . . .
C18 C 0.1168(4) 0.2260(2) 0.83122(15) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.127632 0.277778 0.858074 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2739(3) 0.2961(2) 0.47152(15) 0.0257(7) Uani 1 1 d . . . . .
C22 C 0.0845(3) 0.0747(2) 0.75293(14) 0.0230(7) Uani 1 1 d . . . . .
H22 H 0.073037 0.022693 0.726145 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1883(4) 0.6657(3) 0.68213(16) 0.0301(8) Uani 1 1 d . . . . .
C26 C -0.1310(4) 0.3383(2) 0.50731(16) 0.0288(7) Uani 1 1 d . . . . .
H26 H -0.070151 0.337898 0.482857 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1006(4) 0.0599(2) 0.62467(14) 0.0248(7) Uani 1 1 d . . . . .
C30 C -0.0201(4) 0.3805(2) 0.76041(16) 0.0296(8) Uani 1 1 d . . . . .
C32 C -0.1041(4) 0.0505(3) 0.89863(16) 0.0295(8) Uani 1 1 d . . . . .
H32 H -0.122636 0.034415 0.858635 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2559(4) 0.3984(2) 0.81225(16) 0.0301(8) Uani 1 1 d . . . . .
C36 C 0.1711(4) -0.0899(3) 0.57097(16) 0.0341(9) Uani 1 1 d . . . . .
H36 H 0.195474 -0.140806 0.552665 0.041 Uiso 1 1 calc R U . . .
C38 C 0.0389(4) 0.5516(3) 0.61698(16) 0.0291(8) Uani 1 1 d . . . . .
H38 H -0.041134 0.531468 0.589351 0.035 Uiso 1 1 calc R U . . .
C40 C 0.2401(4) 0.5199(2) 0.67266(15) 0.0274(7) Uani 1 1 d . . . . .
H40 H 0.296105 0.479873 0.683527 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0287(4) -0.0867(3) 0.80283(17) 0.0317(8) Uani 1 1 d . . . . .
C44 C 0.2088(3) 0.2985(2) 0.51631(15) 0.0256(7) Uani 1 1 d . . . . .
H44 H 0.186048 0.247335 0.530367 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2603(4) -0.0135(3) 0.58545(19) 0.0378(9) Uani 1 1 d . . . . .
H46 H 0.346256 -0.012166 0.577229 0.045 Uiso 1 1 calc R U . . .
C48 C 0.3662(4) 0.7428(3) 0.74543(16) 0.0329(8) Uani 1 1 d . . . . .
C50 C 0.0695(4) 0.6383(3) 0.64192(17) 0.0321(8) Uani 1 1 d . . . . .
H50 H 0.011713 0.677731 0.631989 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1241(4) 0.4926(2) 0.63175(15) 0.0261(7) Uani 1 1 d . . . . .
C54 C -0.2666(4) 0.3194(3) 0.48484(19) 0.0367(9) Uani 1 1 d . . . . .
H54 H -0.298427 0.305553 0.445046 0.044 Uiso 1 1 calc R U . . .
C56 C 0.2256(4) 0.0621(3) 0.61207(17) 0.0323(8) Uani 1 1 d . . . . .
H56 H 0.287186 0.114576 0.621495 0.039 Uiso 1 1 calc R U . . .
C58 C -0.3936(4) 0.1336(3) 0.59420(18) 0.0313(8) Uani 1 1 d . . . . .
H58 H -0.486023 0.131073 0.580193 0.038 Uiso 1 1 calc R U . . .
C60 C 0.2255(4) -0.0271(3) 0.86290(16) 0.0301(8) Uani 1 1 d . . . . .
C62 C 0.2819(4) 0.4526(3) 0.47673(16) 0.0296(8) Uani 1 1 d . . . . .
H62 H 0.307362 0.504520 0.463969 0.036 Uiso 1 1 calc R U . . .
C64 C 0.2062(4) 0.1985(3) 0.95221(16) 0.0315(8) Uani 1 1 d . . . . .
C66 C -0.3090(4) 0.1285(3) 0.55730(17) 0.0323(8) Uani 1 1 d . . . . .
H66 H -0.343681 0.121021 0.517826 0.039 Uiso 1 1 calc R U . . .
C68 C 0.0122(4) 0.1045(2) 0.92790(15) 0.0256(7) Uani 1 1 d . . . . .
C70 C -0.1218(4) 0.1435(2) 0.63579(15) 0.0242(7) Uani 1 1 d . . . . .
C72 C 0.2737(4) 0.6078(3) 0.69781(15) 0.0278(7) Uani 1 1 d . . . . .
C74 C -0.3558(4) 0.3206(3) 0.5203(2) 0.0394(10) Uani 1 1 d . . . . .
H74 H -0.448703 0.308040 0.504755 0.047 Uiso 1 1 calc R U . . .
C76 C 0.0846(5) -0.1548(3) 0.8237(2) 0.0432(10) Uani 1 1 d . . . . .
C78 C 0.3878(4) 0.2704(3) 0.40113(16) 0.0331(8) Uani 1 1 d . . . . .
C80 C 0.1651(4) 0.1883(3) 1.00268(15) 0.0318(8) Uani 1 1 d . . . . .
C82 C -0.1726(4) 0.1344(3) 0.57750(16) 0.0298(8) Uani 1 1 d . . . . .
H82 H -0.114396 0.132253 0.551949 0.036 Uiso 1 1 calc R U . . .
C84 C -0.1743(4) 0.3579(3) 0.60089(18) 0.0319(8) Uani 1 1 d . . . . .
H84 H -0.142608 0.370098 0.640707 0.038 Uiso 1 1 calc R U . . .
C86 C -0.2086(4) 0.1459(3) 0.67213(16) 0.0289(8) Uani 1 1 d . . . . .
H86 H -0.175617 0.150208 0.711492 0.035 Uiso 1 1 calc R U . . .
C87 C 0.3859(4) 0.6565(3) 0.73827(16) 0.0315(8) Uani 1 1 d . . . . .
C11 C 0.0107(4) -0.0175(3) 0.61008(16) 0.0292(8) Uani 1 1 d . . . . .
H11 H -0.075083 -0.019277 0.618546 0.035 Uiso 1 1 calc R U . . .
C45 C 0.0396(4) 0.1302(2) 0.98715(15) 0.0277(7) Uani 1 1 d . . . . .
C23 C -0.3445(4) 0.1422(3) 0.65138(18) 0.0335(8) Uani 1 1 d . . . . .
H23 H -0.403084 0.145541 0.676730 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0461(4) -0.0924(3) 0.58313(17) 0.0327(8) Uani 1 1 d . . . . .
H47 H -0.015529 -0.144932 0.573152 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0905(5) -0.1011(3) 0.7631(2) 0.0422(10) Uani 1 1 d . . . . .
H3 H -0.127942 -0.054543 0.750048 0.051 Uiso 1 1 calc R U . . .
C49 C 0.2088(5) -0.1169(3) 0.86169(19) 0.0396(10) Uani 1 1 d . . . . .
C25 C 0.3382(4) 0.0278(3) 0.89331(17) 0.0367(9) Uani 1 1 d . . . . .
H25 H 0.348397 0.088171 0.893524 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3237(4) 0.2300(3) 0.43825(16) 0.0301(8) Uani 1 1 d . . . . .
C13 C -0.1665(4) 0.0451(3) 0.98908(18) 0.0376(9) Uani 1 1 d . . . . .
H13 H -0.228838 0.023861 1.009512 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5039(5) 0.6353(3) 0.76715(17) 0.0377(9) Uani 1 1 d . . . . .
H53 H 0.517858 0.576884 0.763962 0.045 Uiso 1 1 calc R U . . .
C27 C -0.1925(4) 0.0210(3) 0.92997(18) 0.0351(9) Uani 1 1 d . . . . .
H27 H -0.272648 -0.016576 0.910998 0.042 Uiso 1 1 calc R U . . .
C55 C 0.3244(4) 0.1419(3) 0.4381(2) 0.0392(9) Uani 1 1 d . . . . .
H55 H 0.282907 0.113829 0.463293 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4369(5) 0.4222(3) 0.38174(19) 0.0414(10) Uani 1 1 d . . . . .
H7A H 0.392715 0.472972 0.386042 0.062 Uiso 1 1 calc R U . . .
H7B H 0.425469 0.398224 0.341500 0.062 Uiso 1 1 calc R U . . .
H7C H 0.531944 0.439152 0.398823 0.062 Uiso 1 1 calc R U . . .
C57 C 0.5994(5) 0.7018(3) 0.80039(19) 0.0445(11) Uani 1 1 d . . . . .
H57 H 0.681203 0.688947 0.819294 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4519(5) 0.2246(3) 0.36394(19) 0.0432(10) Uani 1 1 d . . . . .
H29 H 0.495614 0.252463 0.339262 0.052 Uiso 1 1 calc R U . . .
C59 C -0.3097(4) 0.3403(3) 0.5788(2) 0.0389(9) Uani 1 1 d . . . . .
H59 H -0.370685 0.341716 0.603188 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3831(5) 0.3784(3) 0.81948(18) 0.0402(10) Uani 1 1 d . . . . .
H15 H 0.402795 0.335171 0.792360 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4614(5) 0.8092(3) 0.78012(17) 0.0384(9) Uani 1 1 d . . . . .
H61 H 0.446273 0.867412 0.785187 0.046 Uiso 1 1 calc R U . . .
C31 C -0.1276(4) 0.3356(3) 0.7750(2) 0.0440(11) Uani 1 1 d . . . . .
H31 H -0.122565 0.280102 0.784384 0.053 Uiso 1 1 calc R U . . .
C63 C -0.0509(5) 0.0995(3) 1.01748(16) 0.0352(9) Uani 1 1 d . . . . .
H63 H -0.033212 0.115852 1.057445 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3242(5) 0.2527(3) 0.95234(18) 0.0400(10) Uani 1 1 d . . . . .
H2 H 0.350994 0.260157 0.918219 0.048 Uiso 1 1 calc R U . . .
C65 C 0.4374(5) -0.0086(4) 0.92394(19) 0.0494(13) Uani 1 1 d . . . . .
H65 H 0.516721 0.027772 0.945168 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5776(5) 0.7877(3) 0.80664(19) 0.0466(11) Uani 1 1 d . . . . .
H33 H 0.644862 0.831944 0.829795 0.056 Uiso 1 1 calc R U . . .
C67 C 0.3998(5) 0.2950(3) 1.0044(2) 0.0480(12) Uani 1 1 d . . . . .
H67 H 0.479978 0.332498 1.005832 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3868(5) 0.0961(3) 0.4007(2) 0.0500(12) Uani 1 1 d . . . . .
H17 H 0.386477 0.036041 0.399895 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4221(6) -0.0970(5) 0.9239(2) 0.0609(17) Uani 1 1 d . . . . .
H69 H 0.490762 -0.120014 0.945276 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3625(5) 0.2845(3) 1.05487(19) 0.0462(11) Uani 1 1 d . . . . .
H35 H 0.418153 0.313609 1.089842 0.055 Uiso 1 1 calc R U . . .
C71 C 0.2454(5) 0.2323(3) 1.05441(17) 0.0387(9) Uani 1 1 d . . . . .
H71 H 0.219328 0.226097 1.088847 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4495(6) 0.1372(3) 0.3643(2) 0.0521(12) Uani 1 1 d . . . . .
H9 H 0.491692 0.104587 0.339197 0.062 Uiso 1 1 calc R U . . .
C73 C 0.3089(6) -0.1517(4) 0.8933(2) 0.0534(14) Uani 1 1 d . . . . .
H73 H 0.298774 -0.211970 0.893704 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4821(5) 0.4201(4) 0.8653(2) 0.0471(11) Uani 1 1 d . . . . .
H37 H 0.568593 0.405122 0.869462 0.057 Uiso 1 1 calc R U . . .
C75 C 0.1965(5) 0.8268(3) 0.7027(2) 0.0420(10) Uani 1 1 d . . . . .
H75A H 0.229430 0.846952 0.671314 0.063 Uiso 1 1 calc R U . . .
H75B H 0.227898 0.871190 0.736969 0.063 Uiso 1 1 calc R U . . .
H75C H 0.099046 0.815880 0.693468 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0294(6) 0.4621(3) 0.7463(2) 0.0496(12) Uani 1 1 d . . . . .
H19 H 0.043074 0.494382 0.736013 0.060 Uiso 1 1 calc R U . . .
C77 C 0.2306(5) 0.4618(4) 0.8526(3) 0.0616(16) Uani 1 1 d . . . . .
H77 H 0.144975 0.478236 0.848437 0.074 Uiso 1 1 calc R U . . .
C39 C -0.2527(6) 0.4493(4) 0.7618(3) 0.074(2) Uani 1 1 d . . . . .
H39 H -0.332585 0.472487 0.761739 0.089 Uiso 1 1 calc R U . . .
C79 C 0.4557(5) 0.4830(4) 0.9048(2) 0.0566(14) Uani 1 1 d . . . . .
H79 H 0.524138 0.513108 0.935734 0.068 Uiso 1 1 calc R U . . .
C5 C 0.0181(8) -0.2391(3) 0.8030(3) 0.0702(18) Uani 1 1 d . . . . .
H5 H 0.052616 -0.286356 0.816536 0.084 Uiso 1 1 calc R U . . .
C81 C -0.1473(7) 0.4950(4) 0.7476(3) 0.0698(18) Uani 1 1 d . . . . .
H81 H -0.154251 0.550471 0.738390 0.084 Uiso 1 1 calc R U . . .
C41 C -0.1524(7) -0.1858(4) 0.7433(3) 0.0674(17) Uani 1 1 d . . . . .
H41 H -0.233402 -0.197871 0.715856 0.081 Uiso 1 1 calc R U . . .
C83 C 0.4478(6) 0.1431(4) 0.7786(2) 0.0564(13) Uani 1 1 d . . . . .
H83A H 0.439893 0.179359 0.749134 0.068 Uiso 1 1 calc R U . . .
H83B H 0.375307 0.151100 0.798964 0.068 Uiso 1 1 calc R U . . .
C21 C -0.2432(5) 0.3706(4) 0.7760(3) 0.0668(18) Uani 1 1 d . . . . .
H21 H -0.315898 0.339356 0.786612 0.080 Uiso 1 1 calc R U . . .
C85 C 0.3307(7) 0.5016(5) 0.8992(3) 0.084(3) Uani 1 1 d . . . . .
H85 H 0.310973 0.542646 0.927717 0.101 Uiso 1 1 calc R U . . .
C43 C -0.0980(8) -0.2531(4) 0.7630(4) 0.086(2) Uani 1 1 d . . . . .
H43 H -0.142301 -0.310712 0.748368 0.103 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
I1 Cu1 2.5837(5) . ?
Cu1 P3 2.2636(10) . ?
Cu1 P1 2.2528(10) . ?
Cu1 P2 2.3017(10) . ?
P3 C1 1.840(3) . ?
P3 C28 1.833(4) . ?
P3 C70 1.825(4) . ?
P1 C10 1.823(4) . ?
P1 C16 1.820(4) . ?
P1 C52 1.826(4) . ?
P2 C4 1.840(4) . ?
P2 C30 1.825(4) . ?
P2 C34 1.831(4) . ?
Cl2 C83 1.747(6) . ?
Cl1 C83 1.675(7) . ?
N3 C8 1.408(4) . ?
N3 C64 1.390(5) . ?
N3 C68 1.399(5) . ?
N4 C12 1.417(5) . ?
N4 C42 1.393(5) . ?
N4 C60 1.403(5) . ?
N2 C24 1.391(5) . ?
N2 C48 1.384(6) . ?
N2 C75 1.443(5) . ?
N1 C6 1.381(5) . ?
N1 C78 1.379(5) . ?
N1 C7 1.457(5) . ?
C1 C4 1.414(5) . ?
C1 C22 1.394(5) . ?
C4 C18 1.386(5) . ?
C6 C20 1.421(5) . ?
C6 C62 1.390(5) . ?
C8 C12 1.403(5) . ?
C8 C18 1.394(5) . ?
C10 C26 1.395(5) . ?
C10 C84 1.394(5) . ?
C12 C22 1.394(5) . ?
C14 H14 0.9500 . ?
C14 C16 1.398(5) . ?
C14 C62 1.379(5) . ?
C16 C44 1.395(5) . ?
C18 H18 0.9500 . ?
C20 C44 1.393(5) . ?
C20 C51 1.439(5) . ?
C22 H22 0.9500 . ?
C24 C50 1.396(6) . ?
C24 C72 1.404(5) . ?
C26 H26 0.9500 . ?
C26 C54 1.386(6) . ?
C28 C56 1.388(5) . ?
C28 C11 1.396(6) . ?
C30 C31 1.380(6) . ?
C30 C19 1.403(6) . ?
C32 H32 0.9500 . ?
C32 C68 1.385(6) . ?
C32 C27 1.386(5) . ?
C34 C15 1.383(6) . ?
C34 C77 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C46 1.381(6) . ?
C36 C47 1.383(6) . ?
C38 H38 0.9500 . ?
C38 C50 1.385(6) . ?
C38 C52 1.412(5) . ?
C40 H40 0.9500 . ?
C40 C52 1.385(5) . ?
C40 C72 1.405(6) . ?
C42 C76 1.411(6) . ?
C42 C3 1.391(6) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C56 1.397(6) . ?
C48 C87 1.400(6) . ?
C48 C61 1.395(6) . ?
C50 H50 0.9500 . ?
C54 H54 0.9500 . ?
C54 C74 1.387(7) . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C58 C66 1.377(6) . ?
C58 C23 1.377(6) . ?
C60 C49 1.408(6) . ?
C60 C25 1.374(6) . ?
C62 H62 0.9500 . ?
C64 C80 1.409(5) . ?
C64 C2 1.402(6) . ?
C66 H66 0.9500 . ?
C66 C82 1.394(5) . ?
C68 C45 1.410(5) . ?
C70 C82 1.405(5) . ?
C70 C86 1.383(5) . ?
C72 C87 1.424(6) . ?
C74 H74 0.9500 . ?
C74 C59 1.395(7) . ?
C76 C49 1.436(7) . ?
C76 C5 1.394(7) . ?
C78 C51 1.408(6) . ?
C78 C29 1.398(6) . ?
C80 C45 1.444(6) . ?
C80 C71 1.402(6) . ?
C82 H82 0.9500 . ?
C84 H84 0.9500 . ?
C84 C59 1.382(6) . ?
C86 H86 0.9500 . ?
C86 C23 1.396(6) . ?
C87 C53 1.405(6) . ?
C11 H11 0.9500 . ?
C11 C47 1.395(5) . ?
C45 C63 1.391(6) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C3 C41 1.381(7) . ?
C49 C73 1.402(7) . ?
C25 H25 0.9500 . ?
C25 C65 1.398(6) . ?
C51 C55 1.399(6) . ?
C13 H13 0.9500 . ?
C13 C27 1.405(6) . ?
C13 C63 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C57 1.384(7) . ?
C27 H27 0.9500 . ?
C55 H55 0.9500 . ?
C55 C17 1.391(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C33 1.401(7) . ?
C29 H29 0.9500 . ?
C29 C9 1.387(8) . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C15 C37 1.383(6) . ?
C61 H61 0.9500 . ?
C61 C33 1.369(7) . ?
C31 H31 0.9500 . ?
C31 C21 1.390(7) . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C2 C67 1.384(6) . ?
C65 H65 0.9500 . ?
C65 C69 1.393(9) . ?
C33 H33 0.9500 . ?
C67 H67 0.9500 . ?
C67 C35 1.392(7) . ?
C17 H17 0.9500 . ?
C17 C9 1.391(8) . ?
C69 H69 0.9500 . ?
C69 C73 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C71 1.376(7) . ?
C71 H71 0.9500 . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C37 H37 0.9500 . ?
C37 C79 1.373(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C81 1.397(8) . ?
C77 H77 0.9500 . ?
C77 C85 1.394(8) . ?
C39 H39 0.9500 . ?
C39 C81 1.365(11) . ?
C39 C21 1.359(10) . ?
C79 H79 0.9500 . ?
C79 C85 1.355(9) . ?
C5 H5 0.9500 . ?
C5 C43 1.371(11) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C41 C43 1.381(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C21 H21 0.9500 . ?
C85 H85 0.9500 . ?
C43 H43 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
P3 Cu1 I1 112.29(3) . . ?
P3 Cu1 P2 89.52(3) . . ?
P1 Cu1 I1 106.31(3) . . ?
P1 Cu1 P3 122.62(4) . . ?
P1 Cu1 P2 116.71(4) . . ?
P2 Cu1 I1 108.26(3) . . ?
C1 P3 Cu1 102.42(11) . . ?
C28 P3 Cu1 126.55(13) . . ?
C28 P3 C1 104.81(16) . . ?
C70 P3 Cu1 115.19(12) . . ?
C70 P3 C1 103.07(16) . . ?
C70 P3 C28 102.15(17) . . ?
C10 P1 Cu1 117.39(12) . . ?
C10 P1 C52 103.80(17) . . ?
C16 P1 Cu1 115.22(12) . . ?
C16 P1 C10 104.64(17) . . ?
C16 P1 C52 103.29(17) . . ?
C52 P1 Cu1 110.98(12) . . ?
C4 P2 Cu1 101.73(11) . . ?
C30 P2 Cu1 118.31(13) . . ?
C30 P2 C4 104.57(17) . . ?
C30 P2 C34 103.19(18) . . ?
C34 P2 Cu1 125.12(13) . . ?
C34 P2 C4 100.63(17) . . ?
C64 N3 C8 125.3(3) . . ?
C64 N3 C68 108.6(3) . . ?
C68 N3 C8 124.8(3) . . ?
C42 N4 C12 124.8(3) . . ?
C42 N4 C60 108.7(3) . . ?
C60 N4 C12 124.9(3) . . ?
C24 N2 C75 125.2(4) . . ?
C48 N2 C24 108.2(3) . . ?
C48 N2 C75 125.8(4) . . ?
C6 N1 C7 124.9(3) . . ?
C78 N1 C6 108.4(3) . . ?
C78 N1 C7 126.6(3) . . ?
C4 C1 P3 118.4(3) . . ?
C22 C1 P3 122.5(3) . . ?
C22 C1 C4 119.0(3) . . ?
C1 C4 P2 120.0(3) . . ?
C18 C4 P2 120.7(3) . . ?
C18 C4 C1 119.3(3) . . ?
N1 C6 C20 109.3(3) . . ?
N1 C6 C62 128.8(4) . . ?
C62 C6 C20 121.8(3) . . ?
C12 C8 N3 121.7(3) . . ?
C18 C8 N3 119.3(3) . . ?
C18 C8 C12 119.1(3) . . ?
C26 C10 P1 123.2(3) . . ?
C84 C10 P1 117.7(3) . . ?
C84 C10 C26 119.0(4) . . ?
C8 C12 N4 121.1(3) . . ?
C22 C12 N4 119.3(3) . . ?
C22 C12 C8 119.6(3) . . ?
C16 C14 H14 118.6 . . ?
C62 C14 H14 118.6 . . ?
C62 C14 C16 122.8(4) . . ?
C14 C16 P1 121.8(3) . . ?
C44 C16 P1 118.6(3) . . ?
C44 C16 C14 119.6(3) . . ?
C4 C18 C8 121.5(3) . . ?
C4 C18 H18 119.3 . . ?
C8 C18 H18 119.3 . . ?
C6 C20 C51 106.0(3) . . ?
C44 C20 C6 119.2(3) . . ?
C44 C20 C51 134.7(4) . . ?
C1 C22 C12 121.1(3) . . ?
C1 C22 H22 119.4 . . ?
C12 C22 H22 119.4 . . ?
N2 C24 C50 129.9(4) . . ?
N2 C24 C72 108.4(3) . . ?
C50 C24 C72 121.7(4) . . ?
C10 C26 H26 119.9 . . ?
C54 C26 C10 120.2(4) . . ?
C54 C26 H26 119.9 . . ?
C56 C28 P3 118.1(3) . . ?
C56 C28 C11 119.6(3) . . ?
C11 C28 P3 122.3(3) . . ?
C31 C30 P2 123.6(3) . . ?
C31 C30 C19 119.0(4) . . ?
C19 C30 P2 117.2(3) . . ?
C68 C32 H32 121.3 . . ?
C68 C32 C27 117.4(4) . . ?
C27 C32 H32 121.3 . . ?
C15 C34 P2 118.1(3) . . ?
C15 C34 C77 117.8(4) . . ?
C77 C34 P2 124.0(4) . . ?
C46 C36 H36 120.0 . . ?
C46 C36 C47 120.0(4) . . ?
C47 C36 H36 120.0 . . ?
C50 C38 H38 119.3 . . ?
C50 C38 C52 121.4(4) . . ?
C52 C38 H38 119.3 . . ?
C52 C40 H40 120.6 . . ?
C52 C40 C72 118.8(3) . . ?
C72 C40 H40 120.6 . . ?
N4 C42 C76 108.6(4) . . ?
C3 C42 N4 129.2(4) . . ?
C3 C42 C76 122.2(4) . . ?
C16 C44 H44 120.3 . . ?
C20 C44 C16 119.4(3) . . ?
C20 C44 H44 120.3 . . ?
C36 C46 H46 119.7 . . ?
C36 C46 C56 120.7(4) . . ?
C56 C46 H46 119.7 . . ?
N2 C48 C87 109.2(4) . . ?
N2 C48 C61 128.8(4) . . ?
C61 C48 C87 122.0(4) . . ?
C24 C50 H50 121.1 . . ?
C38 C50 C24 117.7(4) . . ?
C38 C50 H50 121.1 . . ?
C38 C52 P1 123.8(3) . . ?
C40 C52 P1 115.8(3) . . ?
C40 C52 C38 120.5(4) . . ?
C26 C54 H54 119.9 . . ?
C26 C54 C74 120.1(4) . . ?
C74 C54 H54 119.9 . . ?
C28 C56 C46 119.6(4) . . ?
C28 C56 H56 120.2 . . ?
C46 C56 H56 120.2 . . ?
C66 C58 H58 119.9 . . ?
C66 C58 C23 120.1(4) . . ?
C23 C58 H58 119.9 . . ?
N4 C60 C49 108.1(4) . . ?
C25 C60 N4 129.7(4) . . ?
C25 C60 C49 122.2(4) . . ?
C6 C62 H62 121.4 . . ?
C14 C62 C6 117.1(4) . . ?
C14 C62 H62 121.4 . . ?
N3 C64 C80 108.8(3) . . ?
N3 C64 C2 129.5(4) . . ?
C2 C64 C80 121.7(4) . . ?
C58 C66 H66 119.8 . . ?
C58 C66 C82 120.4(4) . . ?
C82 C66 H66 119.8 . . ?
N3 C68 C45 108.7(3) . . ?
C32 C68 N3 129.4(3) . . ?
C32 C68 C45 121.8(3) . . ?
C82 C70 P3 116.7(3) . . ?
C86 C70 P3 124.0(3) . . ?
C86 C70 C82 119.1(3) . . ?
C24 C72 C40 119.8(4) . . ?
C24 C72 C87 107.4(3) . . ?
C40 C72 C87 132.7(4) . . ?
C54 C74 H74 119.9 . . ?
C54 C74 C59 120.2(4) . . ?
C59 C74 H74 119.9 . . ?
C42 C76 C49 107.1(4) . . ?
C5 C76 C42 118.4(5) . . ?
C5 C76 C49 134.5(5) . . ?
N1 C78 C51 109.4(3) . . ?
N1 C78 C29 128.9(4) . . ?
C29 C78 C51 121.7(4) . . ?
C64 C80 C45 107.1(3) . . ?
C71 C80 C64 119.2(4) . . ?
C71 C80 C45 133.7(4) . . ?
C66 C82 C70 119.7(4) . . ?
C66 C82 H82 120.1 . . ?
C70 C82 H82 120.1 . . ?
C10 C84 H84 119.4 . . ?
C59 C84 C10 121.1(4) . . ?
C59 C84 H84 119.4 . . ?
C70 C86 H86 119.8 . . ?
C70 C86 C23 120.5(4) . . ?
C23 C86 H86 119.8 . . ?
C48 C87 C72 106.7(4) . . ?
C48 C87 C53 119.6(4) . . ?
C53 C87 C72 133.6(4) . . ?
C28 C11 H11 119.8 . . ?
C47 C11 C28 120.3(4) . . ?
C47 C11 H11 119.8 . . ?
C68 C45 C80 106.7(3) . . ?
C63 C45 C68 119.5(4) . . ?
C63 C45 C80 133.8(4) . . ?
C58 C23 C86 120.1(4) . . ?
C58 C23 H23 119.9 . . ?
C86 C23 H23 119.9 . . ?
C36 C47 C11 119.8(4) . . ?
C36 C47 H47 120.1 . . ?
C11 C47 H47 120.1 . . ?
C42 C3 H3 121.3 . . ?
C41 C3 C42 117.5(5) . . ?
C41 C3 H3 121.3 . . ?
C60 C49 C76 107.5(4) . . ?
C73 C49 C60 119.3(5) . . ?
C73 C49 C76 133.2(5) . . ?
C60 C25 H25 121.2 . . ?
C60 C25 C65 117.5(5) . . ?
C65 C25 H25 121.2 . . ?
C78 C51 C20 106.9(3) . . ?
C55 C51 C20 133.8(4) . . ?
C55 C51 C78 119.3(4) . . ?
C27 C13 H13 119.9 . . ?
C63 C13 H13 119.9 . . ?
C63 C13 C27 120.2(4) . . ?
C87 C53 H53 120.9 . . ?
C57 C53 C87 118.1(4) . . ?
C57 C53 H53 120.9 . . ?
C32 C27 C13 121.7(4) . . ?
C32 C27 H27 119.1 . . ?
C13 C27 H27 119.2 . . ?
C51 C55 H55 120.5 . . ?
C17 C55 C51 119.1(4) . . ?
C17 C55 H55 120.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C53 C57 H57 119.4 . . ?
C53 C57 C33 121.1(4) . . ?
C33 C57 H57 119.4 . . ?
C78 C29 H29 121.2 . . ?
C9 C29 C78 117.7(5) . . ?
C9 C29 H29 121.2 . . ?
C74 C59 H59 120.4 . . ?
C84 C59 C74 119.3(4) . . ?
C84 C59 H59 120.4 . . ?
C34 C15 H15 119.3 . . ?
C37 C15 C34 121.4(4) . . ?
C37 C15 H15 119.3 . . ?
C48 C61 H61 121.2 . . ?
C33 C61 C48 117.6(4) . . ?
C33 C61 H61 121.2 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C21 120.7(5) . . ?
C21 C31 H31 119.6 . . ?
C45 C63 H63 120.3 . . ?
C13 C63 C45 119.4(4) . . ?
C13 C63 H63 120.3 . . ?
C64 C2 H2 121.5 . . ?
C67 C2 C64 117.0(4) . . ?
C67 C2 H2 121.5 . . ?
C25 C65 H65 119.4 . . ?
C69 C65 C25 121.2(5) . . ?
C69 C65 H65 119.4 . . ?
C57 C33 H33 119.2 . . ?
C61 C33 C57 121.5(4) . . ?
C61 C33 H33 119.2 . . ?
C2 C67 H67 118.8 . . ?
C2 C67 C35 122.3(5) . . ?
C35 C67 H67 118.8 . . ?
C55 C17 H17 119.6 . . ?
C55 C17 C9 120.7(5) . . ?
C9 C17 H17 119.6 . . ?
C65 C69 H69 119.5 . . ?
C73 C69 C65 121.0(4) . . ?
C73 C69 H69 119.5 . . ?
C67 C35 H35 119.8 . . ?
C71 C35 C67 120.4(4) . . ?
C71 C35 H35 119.8 . . ?
C80 C71 H71 120.3 . . ?
C35 C71 C80 119.4(4) . . ?
C35 C71 H71 120.3 . . ?
C29 C9 C17 121.5(4) . . ?
C29 C9 H9 119.2 . . ?
C17 C9 H9 119.2 . . ?
C49 C73 H73 120.6 . . ?
C69 C73 C49 118.8(5) . . ?
C69 C73 H73 120.6 . . ?
C15 C37 H37 119.9 . . ?
C79 C37 C15 120.1(5) . . ?
C79 C37 H37 119.9 . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C30 C19 H19 120.7 . . ?
C81 C19 C30 118.6(6) . . ?
C81 C19 H19 120.7 . . ?
C34 C77 H77 120.0 . . ?
C34 C77 C85 119.9(5) . . ?
C85 C77 H77 120.0 . . ?
C81 C39 H39 120.1 . . ?
C21 C39 H39 120.1 . . ?
C21 C39 C81 119.8(5) . . ?
C37 C79 H79 120.4 . . ?
C85 C79 C37 119.1(5) . . ?
C85 C79 H79 120.4 . . ?
C76 C5 H5 120.4 . . ?
C43 C5 C76 119.1(6) . . ?
C43 C5 H5 120.4 . . ?
C19 C81 H81 119.3 . . ?
C39 C81 C19 121.5(6) . . ?
C39 C81 H81 119.3 . . ?
C3 C41 H41 119.5 . . ?
C43 C41 C3 120.9(6) . . ?
C43 C41 H41 119.5 . . ?
Cl2 C83 H83A 108.4 . . ?
Cl2 C83 H83B 108.4 . . ?
Cl1 C83 Cl2 115.4(4) . . ?
Cl1 C83 H83A 108.4 . . ?
Cl1 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
C31 C21 H21 119.8 . . ?
C39 C21 C31 120.4(6) . . ?
C39 C21 H21 119.8 . . ?
C77 C85 H85 119.3 . . ?
C79 C85 C77 121.4(5) . . ?
C79 C85 H85 119.3 . . ?
C5 C43 C41 121.9(5) . . ?
C5 C43 H43 119.1 . . ?
C41 C43 H43 119.1 . . ?

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 P3 C1 C4 23.9(3) . . . . ?
Cu1 P3 C1 C22 -153.7(3) . . . . ?
Cu1 P3 C28 C56 18.3(4) . . . . ?
Cu1 P3 C28 C11 -160.5(3) . . . . ?
Cu1 P3 C70 C82 77.3(3) . . . . ?
Cu1 P3 C70 C86 -97.3(3) . . . . ?
Cu1 P1 C10 C26 -124.2(3) . . . . ?
Cu1 P1 C10 C84 52.7(3) . . . . ?
Cu1 P1 C16 C14 -138.4(3) . . . . ?
Cu1 P1 C16 C44 39.7(3) . . . . ?
Cu1 P1 C52 C38 -145.0(3) . . . . ?
Cu1 P1 C52 C40 35.9(3) . . . . ?
Cu1 P2 C4 C1 -13.7(3) . . . . ?
Cu1 P2 C4 C18 163.2(3) . . . . ?
Cu1 P2 C30 C31 106.3(4) . . . . ?
Cu1 P2 C30 C19 -68.0(4) . . . . ?
Cu1 P2 C34 C15 -42.3(4) . . . . ?
Cu1 P2 C34 C77 140.8(4) . . . . ?
P3 C1 C4 P2 -6.8(4) . . . . ?
P3 C1 C4 C18 176.2(3) . . . . ?
P3 C1 C22 C12 -179.7(3) . . . . ?
P3 C28 C56 C46 -179.4(3) . . . . ?
P3 C28 C11 C47 178.9(3) . . . . ?
P3 C70 C82 C66 -174.5(3) . . . . ?
P3 C70 C86 C23 172.5(3) . . . . ?
P1 C10 C26 C54 177.0(3) . . . . ?
P1 C10 C84 C59 -178.1(3) . . . . ?
P1 C16 C44 C20 -179.8(3) . . . . ?
P2 C4 C18 C8 -173.7(3) . . . . ?
P2 C30 C31 C21 -174.5(4) . . . . ?
P2 C30 C19 C81 174.7(4) . . . . ?
P2 C34 C15 C37 -177.0(4) . . . . ?
P2 C34 C77 C85 175.2(6) . . . . ?
N3 C8 C12 N4 -8.2(5) . . . . ?
N3 C8 C12 C22 172.8(3) . . . . ?
N3 C8 C18 C4 -176.2(3) . . . . ?
N3 C64 C80 C45 -3.4(5) . . . . ?
N3 C64 C80 C71 176.7(4) . . . . ?
N3 C64 C2 C67 -176.5(5) . . . . ?
N3 C68 C45 C80 -0.6(4) . . . . ?
N3 C68 C45 C63 178.4(3) . . . . ?
N4 C12 C22 C1 -175.4(3) . . . . ?
N4 C42 C76 C49 -1.2(5) . . . . ?
N4 C42 C76 C5 -178.2(5) . . . . ?
N4 C42 C3 C41 177.2(5) . . . . ?
N4 C60 C49 C76 1.5(4) . . . . ?
N4 C60 C49 C73 179.5(4) . . . . ?
N4 C60 C25 C65 -178.3(4) . . . . ?
N2 C24 C50 C38 177.8(4) . . . . ?
N2 C24 C72 C40 -178.9(3) . . . . ?
N2 C24 C72 C87 -0.3(4) . . . . ?
N2 C48 C87 C72 1.6(4) . . . . ?
N2 C48 C87 C53 178.7(4) . . . . ?
N2 C48 C61 C33 -176.4(4) . . . . ?
N1 C6 C20 C44 177.3(3) . . . . ?
N1 C6 C20 C51 0.2(4) . . . . ?
N1 C6 C62 C14 -178.3(4) . . . . ?
N1 C78 C51 C20 -0.5(4) . . . . ?
N1 C78 C51 C55 -178.0(4) . . . . ?
N1 C78 C29 C9 178.4(4) . . . . ?
C1 P3 C28 C56 -99.9(3) . . . . ?
C1 P3 C28 C11 81.3(3) . . . . ?
C1 P3 C70 C82 -172.0(3) . . . . ?
C1 P3 C70 C86 13.4(4) . . . . ?
C1 C4 C18 C8 3.2(5) . . . . ?
C4 P2 C30 C31 -5.9(4) . . . . ?
C4 P2 C30 C19 179.8(3) . . . . ?
C4 P2 C34 C15 70.3(4) . . . . ?
C4 P2 C34 C77 -106.5(5) . . . . ?
C4 C1 C22 C12 2.7(5) . . . . ?
C6 N1 C78 C51 0.6(4) . . . . ?
C6 N1 C78 C29 -177.4(4) . . . . ?
C6 C20 C44 C16 2.0(5) . . . . ?
C6 C20 C51 C78 0.1(4) . . . . ?
C6 C20 C51 C55 177.1(4) . . . . ?
C8 N3 C64 C80 170.3(4) . . . . ?
C8 N3 C64 C2 -12.0(7) . . . . ?
C8 N3 C68 C32 8.0(6) . . . . ?
C8 N3 C68 C45 -168.8(3) . . . . ?
C8 C12 C22 C1 3.6(5) . . . . ?
C10 P1 C16 C14 91.2(3) . . . . ?
C10 P1 C16 C44 -90.8(3) . . . . ?
C10 P1 C52 C38 -18.0(4) . . . . ?
C10 P1 C52 C40 162.9(3) . . . . ?
C10 C26 C54 C74 0.6(6) . . . . ?
C10 C84 C59 C74 1.3(6) . . . . ?
C12 N4 C42 C76 168.5(4) . . . . ?
C12 N4 C42 C3 -10.3(6) . . . . ?
C12 N4 C60 C49 -168.6(3) . . . . ?
C12 N4 C60 C25 9.5(6) . . . . ?
C12 C8 C18 C4 3.1(5) . . . . ?
C14 C16 C44 C20 -1.7(5) . . . . ?
C16 P1 C10 C26 5.0(4) . . . . ?
C16 P1 C10 C84 -178.1(3) . . . . ?
C16 P1 C52 C38 91.0(3) . . . . ?
C16 P1 C52 C40 -88.1(3) . . . . ?
C16 C14 C62 C6 0.8(6) . . . . ?
C18 C8 C12 N4 172.4(3) . . . . ?
C18 C8 C12 C22 -6.5(5) . . . . ?
C20 C6 C62 C14 -0.5(6) . . . . ?
C20 C51 C55 C17 -177.7(4) . . . . ?
C22 C1 C4 P2 170.8(3) . . . . ?
C22 C1 C4 C18 -6.1(5) . . . . ?
C24 N2 C48 C87 -1.8(4) . . . . ?
C24 N2 C48 C61 176.0(4) . . . . ?
C24 C72 C87 C48 -0.8(4) . . . . ?
C24 C72 C87 C53 -177.4(4) . . . . ?
C26 C10 C84 C59 -1.1(6) . . . . ?
C26 C54 C74 C59 -0.4(6) . . . . ?
C28 P3 C1 C4 157.5(3) . . . . ?
C28 P3 C1 C22 -20.1(3) . . . . ?
C28 P3 C70 C82 -63.4(3) . . . . ?
C28 P3 C70 C86 121.9(3) . . . . ?
C28 C11 C47 C36 0.2(6) . . . . ?
C30 P2 C4 C1 110.0(3) . . . . ?
C30 P2 C4 C18 -73.1(3) . . . . ?
C30 P2 C34 C15 178.2(3) . . . . ?
C30 P2 C34 C77 1.3(5) . . . . ?
C30 C31 C21 C39 1.0(9) . . . . ?
C30 C19 C81 C39 -0.5(9) . . . . ?
C32 C68 C45 C80 -177.7(4) . . . . ?
C32 C68 C45 C63 1.2(6) . . . . ?
C34 P2 C4 C1 -143.2(3) . . . . ?
C34 P2 C4 C18 33.7(3) . . . . ?
C34 P2 C30 C31 -110.8(4) . . . . ?
C34 P2 C30 C19 74.9(4) . . . . ?
C34 C15 C37 C79 -0.3(8) . . . . ?
C34 C77 C85 C79 3.6(13) . . . . ?
C36 C46 C56 C28 0.8(7) . . . . ?
C40 C72 C87 C48 177.6(4) . . . . ?
C40 C72 C87 C53 1.0(8) . . . . ?
C42 N4 C12 C8 134.3(4) . . . . ?
C42 N4 C12 C22 -46.8(5) . . . . ?
C42 N4 C60 C49 -2.3(4) . . . . ?
C42 N4 C60 C25 175.8(4) . . . . ?
C42 C76 C49 C60 -0.2(5) . . . . ?
C42 C76 C49 C73 -177.8(5) . . . . ?
C42 C76 C5 C43 0.7(9) . . . . ?
C42 C3 C41 C43 0.7(10) . . . . ?
C44 C20 C51 C78 -176.3(4) . . . . ?
C44 C20 C51 C55 0.7(8) . . . . ?
C46 C36 C47 C11 -0.1(6) . . . . ?
C48 N2 C24 C50 -177.6(4) . . . . ?
C48 N2 C24 C72 1.3(4) . . . . ?
C48 C87 C53 C57 -2.3(6) . . . . ?
C48 C61 C33 C57 -1.5(7) . . . . ?
C50 C24 C72 C40 0.1(6) . . . . ?
C50 C24 C72 C87 178.7(3) . . . . ?
C50 C38 C52 P1 -177.8(3) . . . . ?
C50 C38 C52 C40 1.2(6) . . . . ?
C52 P1 C10 C26 113.0(3) . . . . ?
C52 P1 C10 C84 -70.2(3) . . . . ?
C52 P1 C16 C14 -17.2(3) . . . . ?
C52 P1 C16 C44 160.9(3) . . . . ?
C52 C38 C50 C24 0.3(6) . . . . ?
C52 C40 C72 C24 1.4(5) . . . . ?
C52 C40 C72 C87 -176.8(4) . . . . ?
C54 C74 C59 C84 -0.5(6) . . . . ?
C56 C28 C11 C47 0.1(6) . . . . ?
C58 C66 C82 C70 1.5(6) . . . . ?
C60 N4 C12 C8 -61.6(5) . . . . ?
C60 N4 C12 C22 117.3(4) . . . . ?
C60 N4 C42 C76 2.2(4) . . . . ?
C60 N4 C42 C3 -176.6(4) . . . . ?
C60 C49 C73 C69 -1.3(6) . . . . ?
C60 C25 C65 C69 -0.4(6) . . . . ?
C62 C6 C20 C44 -0.9(5) . . . . ?
C62 C6 C20 C51 -177.9(3) . . . . ?
C62 C14 C16 P1 178.4(3) . . . . ?
C62 C14 C16 C44 0.4(6) . . . . ?
C64 N3 C8 C12 131.6(4) . . . . ?
C64 N3 C8 C18 -49.1(5) . . . . ?
C64 N3 C68 C32 175.4(4) . . . . ?
C64 N3 C68 C45 -1.5(4) . . . . ?
C64 C80 C45 C68 2.4(4) . . . . ?
C64 C80 C45 C63 -176.4(4) . . . . ?
C64 C80 C71 C35 0.1(7) . . . . ?
C64 C2 C67 C35 0.4(8) . . . . ?
C66 C58 C23 C86 0.1(6) . . . . ?
C68 N3 C8 C12 -63.2(5) . . . . ?
C68 N3 C8 C18 116.2(4) . . . . ?
C68 N3 C64 C80 3.0(4) . . . . ?
C68 N3 C64 C2 -179.2(4) . . . . ?
C68 C32 C27 C13 0.6(6) . . . . ?
C68 C45 C63 C13 -0.6(6) . . . . ?
C70 P3 C1 C4 -96.0(3) . . . . ?
C70 P3 C1 C22 86.4(3) . . . . ?
C70 P3 C28 C56 152.8(3) . . . . ?
C70 P3 C28 C11 -26.0(3) . . . . ?
C70 C86 C23 C58 1.8(6) . . . . ?
C72 C24 C50 C38 -1.0(6) . . . . ?
C72 C40 C52 P1 177.0(3) . . . . ?
C72 C40 C52 C38 -2.1(5) . . . . ?
C72 C87 C53 C57 173.9(4) . . . . ?
C76 C42 C3 C41 -1.4(7) . . . . ?
C76 C49 C73 C69 176.2(5) . . . . ?
C76 C5 C43 C41 -1.3(12) . . . . ?
C78 N1 C6 C20 -0.5(4) . . . . ?
C78 N1 C6 C62 177.5(4) . . . . ?
C78 C51 C55 C17 -1.0(6) . . . . ?
C78 C29 C9 C17 -0.6(8) . . . . ?
C80 C64 C2 C67 0.9(7) . . . . ?
C80 C45 C63 C13 178.0(4) . . . . ?
C82 C70 C86 C23 -2.0(6) . . . . ?
C84 C10 C26 C54 0.2(6) . . . . ?
C86 C70 C82 C66 0.4(6) . . . . ?
C87 C48 C61 C33 1.2(6) . . . . ?
C87 C53 C57 C33 2.0(7) . . . . ?
C11 C28 C56 C46 -0.6(6) . . . . ?
C45 C80 C71 C35 -179.8(5) . . . . ?
C23 C58 C66 C82 -1.7(6) . . . . ?
C47 C36 C46 C56 -0.4(7) . . . . ?
C3 C42 C76 C49 177.6(4) . . . . ?
C3 C42 C76 C5 0.7(7) . . . . ?
C3 C41 C43 C5 0.6(13) . . . . ?
C49 C60 C25 C65 -0.4(6) . . . . ?
C49 C76 C5 C43 -175.2(6) . . . . ?
C25 C60 C49 C76 -176.8(4) . . . . ?
C25 C60 C49 C73 1.3(6) . . . . ?
C25 C65 C69 C73 0.4(7) . . . . ?
C51 C20 C44 C16 178.0(4) . . . . ?
C51 C78 C29 C9 0.6(7) . . . . ?
C51 C55 C17 C9 1.0(8) . . . . ?
C53 C57 C33 C61 -0.1(8) . . . . ?
C27 C32 C68 N3 -177.7(4) . . . . ?
C27 C32 C68 C45 -1.2(6) . . . . ?
C27 C13 C63 C45 0.0(6) . . . . ?
C55 C17 C9 C29 -0.2(8) . . . . ?
C7 N1 C6 C20 -177.0(4) . . . . ?
C7 N1 C6 C62 1.0(6) . . . . ?
C7 N1 C78 C51 177.1(4) . . . . ?
C7 N1 C78 C29 -0.9(7) . . . . ?
C29 C78 C51 C20 177.7(4) . . . . ?
C29 C78 C51 C55 0.2(6) . . . . ?
C15 C34 C77 C85 -1.7(9) . . . . ?
C15 C37 C79 C85 2.1(10) . . . . ?
C61 C48 C87 C72 -176.4(4) . . . . ?
C61 C48 C87 C53 0.7(6) . . . . ?
C31 C30 C19 C81 0.1(7) . . . . ?
C63 C13 C27 C32 0.0(7) . . . . ?
C2 C64 C80 C45 178.7(4) . . . . ?
C2 C64 C80 C71 -1.2(6) . . . . ?
C2 C67 C35 C71 -1.5(9) . . . . ?
C65 C69 C73 C49 0.4(7) . . . . ?
C67 C35 C71 C80 1.2(8) . . . . ?
C71 C80 C45 C68 -177.7(5) . . . . ?
C71 C80 C45 C63 3.5(8) . . . . ?
C37 C79 C85 C77 -3.7(13) . . . . ?
C75 N2 C24 C50 -7.2(7) . . . . ?
C75 N2 C24 C72 171.7(4) . . . . ?
C75 N2 C48 C87 -172.2(4) . . . . ?
C75 N2 C48 C61 5.7(7) . . . . ?
C19 C30 C31 C21 -0.4(7) . . . . ?
C77 C34 C15 C37 0.1(8) . . . . ?
C5 C76 C49 C60 176.1(6) . . . . ?
C5 C76 C49 C73 -1.6(10) . . . . ?
C81 C39 C21 C31 -1.3(11) . . . . ?
C21 C39 C81 C19 1.1(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 491.2 97.4 '4 MeCN'
2 0.265 0.969 0.224 29.6 0.0 ?
3 0.735 0.031 0.776 29.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.676
