# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2074606'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_sq                  
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: Included five dichloromethane solvent molecules were found in these crytals to be highly disordered and a correct modelling of the disorder of these solvent molecules was not always possible leading to rather high anisotropic displacement parameters for some of their atoms. We have therefore proceeded to a ?squeeze? treatment in order to remove the scattering contribution of these molecules which cannot be satisfactorily modelled. 
;
# Added during the CSD deposition process: Wednesday 31 March 2021 03:34 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H104 Cl2 Cu4 F12 N4 P10'
_chemical_formula_sum            'C120 H104 Cl2 Cu4 F12 N4 P10'
_chemical_formula_weight         2464.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.113(2)
_cell_length_b                   14.181(2)
_cell_length_c                   18.602(2)
_cell_angle_alpha                87.110(4)
_cell_angle_beta                 69.039(4)
_cell_angle_gamma                84.128(4)
_cell_volume                     3458.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.2526
_cell_measurement_theta_max      27.5688

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            70583
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.57
_reflns_number_total             15920
_reflns_number_gt                12697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1214P)²+5.2026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15920
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6119(3) 0.0670(2) 0.60111(19) 0.0198(6) Uani 1 1 d . . .
C2 C 0.5368(3) 0.0262(2) 0.5832(2) 0.0247(7) Uani 1 1 d . . .
H2 H 0.4985 0.0625 0.5585 0.030 Uiso 1 1 calc R . .
C3 C 0.5191(3) -0.0683(3) 0.6020(2) 0.0306(8) Uani 1 1 d . . .
H3 H 0.4688 -0.0945 0.5902 0.037 Uiso 1 1 calc R . .
C4 C 0.5759(3) -0.1234(3) 0.6382(2) 0.0340(9) Uani 1 1 d . . .
H4 H 0.5630 -0.1861 0.6519 0.041 Uiso 1 1 calc R . .
C5 C 0.6525(3) -0.0841(3) 0.6538(3) 0.0342(9) Uani 1 1 d . . .
H5 H 0.6922 -0.1214 0.6768 0.041 Uiso 1 1 calc R . .
C6 C 0.6708(3) 0.0109(2) 0.6356(2) 0.0270(7) Uani 1 1 d . . .
H6 H 0.7222 0.0363 0.6465 0.032 Uiso 1 1 calc R . .
C7 C 0.6466(3) 0.2036(2) 0.48051(19) 0.0188(6) Uani 1 1 d . . .
C8 C 0.7217(3) 0.1424(3) 0.4287(2) 0.0252(7) Uani 1 1 d . . .
H8 H 0.7579 0.0950 0.4473 0.030 Uiso 1 1 calc R . .
C9 C 0.7422(3) 0.1520(3) 0.3507(2) 0.0308(8) Uani 1 1 d . . .
H9 H 0.7911 0.1102 0.3170 0.037 Uiso 1 1 calc R . .
C10 C 0.6904(3) 0.2237(3) 0.3220(2) 0.0337(9) Uani 1 1 d . . .
H10 H 0.7053 0.2306 0.2692 0.040 Uiso 1 1 calc R . .
C11 C 0.6157(3) 0.2854(3) 0.3728(2) 0.0300(8) Uani 1 1 d . . .
H11 H 0.5803 0.3332 0.3539 0.036 Uiso 1 1 calc R . .
C12 C 0.5943(3) 0.2753(2) 0.4517(2) 0.0219(7) Uani 1 1 d . . .
H12 H 0.5448 0.3166 0.4853 0.026 Uiso 1 1 calc R . .
C13 C 0.7407(2) 0.2126(2) 0.59409(19) 0.0174(6) Uani 1 1 d . . .
H13A H 0.7957 0.1769 0.5550 0.021 Uiso 1 1 calc R . .
H13B H 0.7399 0.1885 0.6440 0.021 Uiso 1 1 calc R . .
C14 C 0.8055(2) 0.3629(2) 0.48154(18) 0.0175(6) Uani 1 1 d . . .
C15 C 0.8931(3) 0.3156(3) 0.4290(2) 0.0239(7) Uani 1 1 d . . .
H15 H 0.9327 0.2706 0.4467 0.029 Uiso 1 1 calc R . .
C16 C 0.9210(3) 0.3355(3) 0.3506(2) 0.0320(8) Uani 1 1 d . . .
H16 H 0.9794 0.3042 0.3161 0.038 Uiso 1 1 calc R . .
C17 C 0.8623(3) 0.4017(3) 0.3236(2) 0.0338(9) Uani 1 1 d . . .
H17 H 0.8814 0.4148 0.2711 0.041 Uiso 1 1 calc R . .
C18 C 0.7747(3) 0.4488(3) 0.3748(2) 0.0293(8) Uani 1 1 d . . .
H18 H 0.7350 0.4931 0.3566 0.035 Uiso 1 1 calc R . .
C19 C 0.7467(3) 0.4294(2) 0.4535(2) 0.0211(6) Uani 1 1 d . . .
H19 H 0.6883 0.4612 0.4877 0.025 Uiso 1 1 calc R . .
C20 C 0.8829(2) 0.3370(2) 0.6037(2) 0.0204(6) Uani 1 1 d . . .
C21 C 0.9177(3) 0.2643(3) 0.6440(2) 0.0286(8) Uani 1 1 d . . .
H21 H 0.8844 0.2092 0.6570 0.034 Uiso 1 1 calc R . .
C22 C 1.0013(3) 0.2731(3) 0.6651(3) 0.0373(9) Uani 1 1 d . . .
H22 H 1.0230 0.2246 0.6927 0.045 Uiso 1 1 calc R . .
C23 C 1.0532(3) 0.3555(3) 0.6448(2) 0.0346(9) Uani 1 1 d . . .
H23 H 1.1088 0.3619 0.6592 0.041 Uiso 1 1 calc R . .
C24 C 1.0208(3) 0.4269(3) 0.6031(2) 0.0304(8) Uani 1 1 d . . .
H24 H 1.0559 0.4809 0.5884 0.036 Uiso 1 1 calc R . .
C25 C 0.9362(3) 0.4183(3) 0.5830(2) 0.0247(7) Uani 1 1 d . . .
H25 H 0.9146 0.4671 0.5555 0.030 Uiso 1 1 calc R . .
C31 C 0.4719(3) 0.2064(3) 0.8453(2) 0.0342(9) Uani 1 1 d . . .
C32 C 0.5311(4) 0.1274(3) 0.8054(3) 0.0405(10) Uani 1 1 d . . .
H32 H 0.5403 0.1207 0.7538 0.049 Uiso 1 1 calc R . .
C33 C 0.5767(5) 0.0583(4) 0.8420(3) 0.0559(14) Uani 1 1 d . . .
H33 H 0.6148 0.0054 0.8152 0.067 Uiso 1 1 calc R . .
C34 C 0.5650(6) 0.0690(4) 0.9172(3) 0.0643(17) Uani 1 1 d . . .
H34 H 0.5967 0.0241 0.9414 0.077 Uiso 1 1 calc R . .
C35 C 0.5063(6) 0.1461(4) 0.9574(3) 0.0653(18) Uani 1 1 d . . .
H35 H 0.4978 0.1522 1.0089 0.078 Uiso 1 1 calc R . .
C36 C 0.4601(5) 0.2144(3) 0.9225(3) 0.0478(12) Uani 1 1 d . . .
H36 H 0.4208 0.2661 0.9505 0.057 Uiso 1 1 calc R . .
C37 C 0.2837(3) 0.2896(3) 0.8290(2) 0.0366(9) Uani 1 1 d . . .
C38 C 0.2383(5) 0.2174(6) 0.8804(5) 0.087(2) Uani 1 1 d . . .
H38 H 0.2784 0.1725 0.8977 0.104 Uiso 1 1 calc R . .
C39 C 0.1322(6) 0.2131(9) 0.9059(7) 0.131(4) Uani 1 1 d . . .
H39 H 0.1015 0.1669 0.9415 0.157 Uiso 1 1 calc R . .
C40 C 0.0734(5) 0.2786(9) 0.8773(6) 0.111(3) Uani 1 1 d . . .
H40 H 0.0036 0.2743 0.8924 0.133 Uiso 1 1 calc R . .
C41 C 0.1194(4) 0.3527(6) 0.8247(5) 0.078(2) Uani 1 1 d . . .
H41 H 0.0805 0.3975 0.8062 0.094 Uiso 1 1 calc R . .
C42 C 0.2242(4) 0.3550(4) 0.8025(3) 0.0522(12) Uani 1 1 d . . .
H42 H 0.2553 0.4024 0.7684 0.063 Uiso 1 1 calc R . .
C43 C 0.4326(3) 0.4096(3) 0.8275(2) 0.0295(8) Uani 1 1 d . . .
H43A H 0.3885 0.4581 0.8134 0.035 Uiso 1 1 calc R . .
H43B H 0.4096 0.4060 0.8832 0.035 Uiso 1 1 calc R . .
C44 C 0.6252(3) 0.3842(3) 0.8527(2) 0.0323(8) Uani 1 1 d . . .
C45 C 0.7155(4) 0.3294(4) 0.8206(3) 0.0457(11) Uani 1 1 d . . .
H45 H 0.7442 0.3243 0.7673 0.055 Uiso 1 1 calc R . .
C46 C 0.7650(5) 0.2815(5) 0.8662(4) 0.0665(17) Uani 1 1 d . . .
H46 H 0.8247 0.2424 0.8439 0.080 Uiso 1 1 calc R . .
C47 C 0.7234(5) 0.2930(5) 0.9464(3) 0.0621(15) Uani 1 1 d . . .
H47 H 0.7561 0.2623 0.9776 0.074 Uiso 1 1 calc R . .
C48 C 0.6337(5) 0.3499(4) 0.9789(3) 0.0575(14) Uani 1 1 d . . .
H48 H 0.6068 0.3577 1.0320 0.069 Uiso 1 1 calc R . .
C49 C 0.5836(4) 0.3953(4) 0.9336(3) 0.0447(11) Uani 1 1 d . . .
H49 H 0.5229 0.4328 0.9560 0.054 Uiso 1 1 calc R . .
C50 C 0.5479(3) 0.5681(3) 0.8173(2) 0.0309(8) Uani 1 1 d . . .
C51 C 0.4796(4) 0.6307(3) 0.7970(2) 0.0364(9) Uani 1 1 d . . .
H51 H 0.4361 0.6073 0.7760 0.044 Uiso 1 1 calc R . .
C52 C 0.4743(4) 0.7280(3) 0.8073(3) 0.0442(11) Uani 1 1 d . . .
H52 H 0.4268 0.7687 0.7942 0.053 Uiso 1 1 calc R . .
C53 C 0.5392(5) 0.7633(3) 0.8366(3) 0.0512(13) Uani 1 1 d . . .
H53 H 0.5362 0.8283 0.8430 0.061 Uiso 1 1 calc R . .
C54 C 0.6086(4) 0.7039(4) 0.8566(3) 0.0484(12) Uani 1 1 d . . .
H54 H 0.6527 0.7284 0.8765 0.058 Uiso 1 1 calc R . .
C55 C 0.6130(4) 0.6061(3) 0.8471(3) 0.0417(10) Uani 1 1 d . . .
H55 H 0.6602 0.5658 0.8609 0.050 Uiso 1 1 calc R . .
C100 C 0.3218(3) 0.1651(3) 0.6571(2) 0.0273(7) Uani 1 1 d . . .
H100 H 0.3334 0.1357 0.6994 0.033 Uiso 1 1 calc R . .
C101 C 0.3398(2) 0.2914(2) 0.5716(2) 0.0195(6) Uani 1 1 d . . .
H101 H 0.3637 0.3503 0.5548 0.023 Uiso 1 1 calc R . .
C102 C 0.2654(3) 0.1218(3) 0.6226(3) 0.0326(8) Uani 1 1 d . . .
H102 H 0.2390 0.0645 0.6420 0.039 Uiso 1 1 calc R . .
C103 C 0.2488(3) 0.1645(3) 0.5594(2) 0.0288(8) Uani 1 1 d . . .
H103 H 0.2139 0.1347 0.5344 0.035 Uiso 1 1 calc R . .
C104 C 0.2843(2) 0.2523(2) 0.5333(2) 0.0215(7) Uani 1 1 d . . .
C105 C 0.2650(2) 0.3034(2) 0.4677(2) 0.0206(6) Uani 1 1 d . . .
C106 C 0.1882(3) 0.2818(3) 0.4421(2) 0.0270(7) Uani 1 1 d . . .
H106 H 0.1465 0.2343 0.4664 0.032 Uiso 1 1 calc R . .
C107 C 0.3245(2) 0.3762(2) 0.4285(2) 0.0203(6) Uani 1 1 d . . .
H107 H 0.3779 0.3896 0.4433 0.024 Uiso 1 1 calc R . .
C108 C 0.1747(3) 0.3317(3) 0.3801(2) 0.0315(8) Uani 1 1 d . . .
H108 H 0.1254 0.3165 0.3613 0.038 Uiso 1 1 calc R . .
C109 C 0.2346(3) 0.4040(3) 0.3464(2) 0.0251(7) Uani 1 1 d . . .
H109 H 0.2240 0.4379 0.3054 0.030 Uiso 1 1 calc R . .
N100 N 0.3605(2) 0.2491(2) 0.63085(19) 0.0248(6) Uani 1 1 d . . .
N200 N 0.6916(2) 0.5723(2) 0.62923(18) 0.0233(6) Uani 1 1 d . . .
F100 F 0.0774(3) 0.9615(3) 0.4167(3) 0.0912(14) Uani 1 1 d . . .
F101 F -0.0930(3) 1.0021(4) 0.4731(4) 0.124(2) Uani 1 1 d . . .
F102 F 0.0144(5) 1.1043(3) 0.4701(4) 0.131(2) Uani 1 1 d . . .
P1 P 0.61900(6) 0.19435(5) 0.58393(5) 0.01549(17) Uani 1 1 d . . .
P2 P 0.76473(6) 0.33851(5) 0.58473(5) 0.01496(17) Uani 1 1 d . . .
P11 P 0.42148(7) 0.29432(7) 0.79036(5) 0.0240(2) Uani 1 1 d . . .
P12 P 0.56425(7) 0.44362(6) 0.78961(5) 0.0235(2) Uani 1 1 d . . .
P100 P 0.0000 1.0000 0.5000 0.0556(6) Uani 1 2 d S . .
Cl3 Cl 0.49081(6) 0.45065(5) 0.62021(5) 0.02095(18) Uani 1 1 d . . .
Cu1 Cu 0.48320(3) 0.28700(3) 0.66046(2) 0.01924(13) Uani 1 1 d . . .
Cu2 Cu 0.63583(3) 0.43717(3) 0.66037(2) 0.01869(13) Uani 1 1 d . . .
P200 P 0.8352(3) 0.3615(3) 0.11006(18) 0.0750(11) Uani 0.50 1 d P . .
F203 F 0.7723(9) 0.4044(7) 0.1878(5) 0.098(3) Uani 0.50 1 d P . .
F202 F 0.7599(7) 0.2826(7) 0.1252(6) 0.095(3) Uani 0.50 1 d P . .
F205 F 0.7688(10) 0.4264(9) 0.0746(5) 0.126(4) Uani 0.50 1 d P . .
F200 F 0.8921(9) 0.4269(10) 0.0970(7) 0.121(4) Uani 0.50 1 d P . .
F204 F 0.9169(12) 0.2963(11) 0.1395(10) 0.172(8) Uani 0.50 1 d P . .
F201 F 0.8961(9) 0.262(3) 0.0621(17) 0.42(3) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.389(5) . ?
C1 C2 1.403(5) . ?
C1 P1 1.824(3) . ?
C2 C3 1.393(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.390(6) . ?
C5 C6 1.399(5) . ?
C7 C12 1.393(5) . ?
C7 C8 1.403(5) . ?
C7 P1 1.822(3) . ?
C8 C9 1.377(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.398(6) . ?
C11 C12 1.391(5) . ?
C13 P1 1.838(3) . ?
C13 P2 1.840(3) . ?
C14 C19 1.396(5) . ?
C14 C15 1.402(5) . ?
C14 P2 1.822(3) . ?
C15 C16 1.390(5) . ?
C16 C17 1.382(6) . ?
C17 C18 1.390(6) . ?
C18 C19 1.394(5) . ?
C20 C21 1.396(5) . ?
C20 C25 1.403(5) . ?
C20 P2 1.822(3) . ?
C21 C22 1.389(5) . ?
C22 C23 1.405(6) . ?
C23 C24 1.384(6) . ?
C24 C25 1.392(5) . ?
C31 C36 1.395(6) . ?
C31 C32 1.397(6) . ?
C31 P11 1.821(4) . ?
C32 C33 1.398(6) . ?
C33 C34 1.363(8) . ?
C34 C35 1.377(9) . ?
C35 C36 1.376(7) . ?
C37 C42 1.379(7) . ?
C37 C38 1.403(8) . ?
C37 P11 1.824(4) . ?
C38 C39 1.407(10) . ?
C39 C40 1.393(15) . ?
C40 C41 1.437(13) . ?
C41 C42 1.388(8) . ?
C43 P12 1.842(4) . ?
C43 P11 1.848(4) . ?
C44 C45 1.373(6) . ?
C44 C49 1.416(6) . ?
C44 P12 1.817(4) . ?
C45 C46 1.392(7) . ?
C46 C47 1.406(9) . ?
C47 C48 1.383(9) . ?
C48 C49 1.379(7) . ?
C50 C51 1.382(6) . ?
C50 C55 1.391(6) . ?
C50 P12 1.833(4) . ?
C51 C52 1.393(6) . ?
C52 C53 1.367(8) . ?
C53 C54 1.365(8) . ?
C54 C55 1.400(6) . ?
C100 N100 1.356(5) . ?
C100 C102 1.388(6) . ?
C101 N100 1.337(5) . ?
C101 C104 1.398(5) . ?
C102 C103 1.378(6) . ?
C103 C104 1.389(5) . ?
C104 C105 1.482(5) . ?
C105 C106 1.396(5) . ?
C105 C107 1.402(5) . ?
C106 C108 1.384(6) . ?
C107 N200 1.341(5) 2_666 ?
C108 C109 1.376(5) . ?
C109 N200 1.353(4) 2_666 ?
N100 Cu1 2.121(3) . ?
N200 C107 1.341(4) 2_666 ?
N200 C109 1.353(4) 2_666 ?
N200 Cu2 2.121(3) . ?
F100 P100 1.627(5) . ?
F101 P100 1.561(4) . ?
F102 P100 1.561(4) . ?
P1 Cu1 2.2687(10) . ?
P2 Cu2 2.2569(10) . ?
P11 Cu1 2.2604(11) . ?
P12 Cu2 2.2527(11) . ?
P100 F101 1.561(4) 2_576 ?
P100 F102 1.561(4) 2_576 ?
P100 F100 1.627(5) 2_576 ?
Cl3 Cu1 2.4034(12) . ?
Cl3 Cu2 2.4048(11) . ?
P200 F200 1.248(14) . ?
P200 F203 1.519(10) . ?
P200 F205 1.537(12) . ?
P200 F202 1.567(10) . ?
P200 F204 1.634(12) . ?
P200 F201 1.69(2) . ?
F204 F201 1.67(2) . ?

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
C6 C1 C2 118.9(3) . . ?
C6 C1 P1 123.9(3) . . ?
C2 C1 P1 116.9(3) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 119.2(3) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C6 C5 119.8(3) . . ?
C12 C7 C8 119.0(3) . . ?
C12 C7 P1 119.2(3) . . ?
C8 C7 P1 121.8(3) . . ?
C9 C8 C7 120.5(3) . . ?
C8 C9 C10 120.5(4) . . ?
C9 C10 C11 119.7(4) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C7 120.4(3) . . ?
P1 C13 P2 111.97(16) . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 P2 119.1(3) . . ?
C15 C14 P2 122.1(3) . . ?
C16 C15 C14 120.3(3) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 C18 120.2(4) . . ?
C17 C18 C19 119.7(4) . . ?
C18 C19 C14 120.7(3) . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 P2 123.9(3) . . ?
C25 C20 P2 117.3(3) . . ?
C22 C21 C20 120.9(4) . . ?
C21 C22 C23 120.0(4) . . ?
C24 C23 C22 119.5(3) . . ?
C23 C24 C25 120.3(4) . . ?
C24 C25 C20 120.8(4) . . ?
C36 C31 C32 118.0(4) . . ?
C36 C31 P11 125.0(3) . . ?
C32 C31 P11 116.9(3) . . ?
C31 C32 C33 120.9(4) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 120.1(5) . . ?
C36 C35 C34 121.1(5) . . ?
C35 C36 C31 120.2(5) . . ?
C42 C37 C38 119.8(5) . . ?
C42 C37 P11 118.5(4) . . ?
C38 C37 P11 121.6(4) . . ?
C37 C38 C39 120.0(8) . . ?
C40 C39 C38 119.5(9) . . ?
C39 C40 C41 120.7(7) . . ?
C42 C41 C40 117.6(7) . . ?
C37 C42 C41 122.4(6) . . ?
P12 C43 P11 112.3(2) . . ?
C45 C44 C49 119.4(4) . . ?
C45 C44 P12 118.8(3) . . ?
C49 C44 P12 121.8(3) . . ?
C44 C45 C46 121.3(5) . . ?
C45 C46 C47 118.9(5) . . ?
C48 C47 C46 120.0(5) . . ?
C49 C48 C47 120.8(5) . . ?
C48 C49 C44 119.5(5) . . ?
C51 C50 C55 117.5(4) . . ?
C51 C50 P12 119.4(3) . . ?
C55 C50 P12 122.3(3) . . ?
C50 C51 C52 121.5(4) . . ?
C53 C52 C51 119.7(5) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C55 119.7(5) . . ?
C50 C55 C54 121.1(4) . . ?
N100 C100 C102 121.8(4) . . ?
N100 C101 C104 123.9(3) . . ?
C103 C102 C100 119.5(3) . . ?
C102 C103 C104 119.7(3) . . ?
C103 C104 C101 117.2(3) . . ?
C103 C104 C105 122.2(3) . . ?
C101 C104 C105 120.7(3) . . ?
C106 C105 C107 117.2(3) . . ?
C106 C105 C104 122.2(3) . . ?
C107 C105 C104 120.6(3) . . ?
C108 C106 C105 119.4(3) . . ?
N200 C107 C105 123.5(3) 2_666 . ?
C109 C108 C106 119.6(3) . . ?
N200 C109 C108 122.3(3) 2_666 . ?
C101 N100 C100 117.8(3) . . ?
C101 N100 Cu1 120.9(2) . . ?
C100 N100 Cu1 118.7(2) . . ?
C107 N200 C109 117.9(3) 2_666 2_666 ?
C107 N200 Cu2 121.3(2) 2_666 . ?
C109 N200 Cu2 118.7(2) 2_666 . ?
C7 P1 C1 101.68(15) . . ?
C7 P1 C13 103.94(15) . . ?
C1 P1 C13 102.42(15) . . ?
C7 P1 Cu1 117.17(11) . . ?
C1 P1 Cu1 115.21(11) . . ?
C13 P1 Cu1 114.46(11) . . ?
C14 P2 C20 102.74(15) . . ?
C14 P2 C13 104.16(15) . . ?
C20 P2 C13 102.78(15) . . ?
C14 P2 Cu2 116.23(11) . . ?
C20 P2 Cu2 114.29(11) . . ?
C13 P2 Cu2 114.94(11) . . ?
C31 P11 C37 105.7(2) . . ?
C31 P11 C43 104.60(19) . . ?
C37 P11 C43 100.75(19) . . ?
C31 P11 Cu1 118.88(14) . . ?
C37 P11 Cu1 111.35(15) . . ?
C43 P11 Cu1 113.72(13) . . ?
C44 P12 C50 103.21(19) . . ?
C44 P12 C43 105.05(19) . . ?
C50 P12 C43 102.57(18) . . ?
C44 P12 Cu2 122.35(14) . . ?
C50 P12 Cu2 108.07(13) . . ?
C43 P12 Cu2 113.44(13) . . ?
F101 P100 F101 179.998(1) 2_576 . ?
F101 P100 F102 91.0(4) 2_576 . ?
F101 P100 F102 89.0(4) . . ?
F101 P100 F102 88.9(4) 2_576 2_576 ?
F101 P100 F102 91.1(4) . 2_576 ?
F102 P100 F102 179.997(1) . 2_576 ?
F101 P100 F100 88.8(3) 2_576 . ?
F101 P100 F100 91.2(3) . . ?
F102 P100 F100 90.0(3) . . ?
F102 P100 F100 90.0(3) 2_576 . ?
F101 P100 F100 91.2(3) 2_576 2_576 ?
F101 P100 F100 88.8(3) . 2_576 ?
F102 P100 F100 90.0(3) . 2_576 ?
F102 P100 F100 90.0(3) 2_576 2_576 ?
F100 P100 F100 179.999(1) . 2_576 ?
Cu1 Cl3 Cu2 82.80(3) . . ?
N100 Cu1 P11 105.02(9) . . ?
N100 Cu1 P1 103.49(9) . . ?
P11 Cu1 P1 128.26(4) . . ?
N100 Cu1 Cl3 101.78(9) . . ?
P11 Cu1 Cl3 103.43(4) . . ?
P1 Cu1 Cl3 111.77(4) . . ?
N200 Cu2 P12 103.16(9) . . ?
N200 Cu2 P2 102.79(9) . . ?
P12 Cu2 P2 130.33(4) . . ?
N200 Cu2 Cl3 102.00(8) . . ?
P12 Cu2 Cl3 103.02(4) . . ?
P2 Cu2 Cl3 111.94(4) . . ?
F200 P200 F203 89.4(8) . . ?
F200 P200 F205 87.1(8) . . ?
F203 P200 F205 88.3(6) . . ?
F200 P200 F202 177.2(8) . . ?
F203 P200 F202 90.2(6) . . ?
F205 P200 F202 90.2(7) . . ?
F200 P200 F204 88.2(9) . . ?
F203 P200 F204 96.1(7) . . ?
F205 P200 F204 173.4(9) . . ?
F202 P200 F204 94.6(8) . . ?
F200 P200 F201 112.0(11) . . ?
F203 P200 F201 146.2(15) . . ?
F205 P200 F201 117.4(12) . . ?
F202 P200 F201 69.6(9) . . ?
F204 P200 F201 60.5(11) . . ?
P200 F204 F201 61.4(11) . . ?
F204 F201 P200 58.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.143
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2074607'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_sq                  
;
PROBLEM: Large Hirshfeld Difference C52      --C53      .       0.32 Ang.
RESPONSE: the aromatic carbon atoms of one dppm ligand (namely C(52) and C(53)) are found with high anisotropy parameters inducing thermal ellipsoids excessively extended, which results in ALERTs A appearing in the checkcif report. This is very likely the result of a statistic delocalisation of these atoms. Yet, a modelling of this delocalisation was not possible, leading to unstable refinement cycles.
;
_vrf_PLAT602_sq                  
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: Included six dichloromethane solvent molecules abd two hexafluorophosphate counter-anions were found in these crytals to be highly disordered and a correct modelling of the disorder of these solvent molecules was not always possible leading to rather high anisotropic displacement parameters for some of their atoms. We have therefore proceeded to a ?squeeze? treatment in order to remove the scattering contribution of these molecules which cannot be satisfactorily modelled. 
;
# Added during the CSD deposition process: Wednesday 31 March 2021 03:34 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H104 Cl0 Cu4 F0 I2 N4 P8'
_chemical_formula_sum            'C120 H104 Cl0 Cu4 F0 I2 N4 P8'
_chemical_formula_weight         2357.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.308(2)
_cell_length_b                   14.297(2)
_cell_length_c                   18.459(2)
_cell_angle_alpha                68.401(5)
_cell_angle_beta                 87.648(5)
_cell_angle_gamma                85.231(5)
_cell_volume                     3498.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.6195
_cell_measurement_theta_max      27.5350

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            56861
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.55
_reflns_number_total             15846
_reflns_number_gt                10729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1312P)²+3.5990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15846
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2413
_refine_ls_wR_factor_gt          0.2219
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8396(4) 0.8816(5) 0.1023(4) 0.0212(13) Uani 1 1 d . . .
C2 C 0.7649(5) 0.9156(5) 0.1404(4) 0.0313(16) Uani 1 1 d . . .
H2 H 0.7089 0.8840 0.1519 0.038 Uiso 1 1 calc R . .
C3 C 0.7785(6) 1.0002(6) 0.1608(5) 0.0383(18) Uani 1 1 d . . .
H3 H 0.7304 1.0229 0.1871 0.046 Uiso 1 1 calc R . .
C4 C 0.8594(6) 1.0499(5) 0.1433(4) 0.0361(18) Uani 1 1 d . . .
H4 H 0.8665 1.1050 0.1573 0.043 Uiso 1 1 calc R . .
C5 C 0.9284(5) 1.0160(5) 0.1049(4) 0.0309(15) Uani 1 1 d . . .
H5 H 0.9834 1.0492 0.0922 0.037 Uiso 1 1 calc R . .
C6 C 0.9201(5) 0.9334(4) 0.0838(4) 0.0233(13) Uani 1 1 d . . .
H6 H 0.9689 0.9128 0.0570 0.028 Uiso 1 1 calc R . .
C7 C 0.8591(4) 0.8112(4) -0.0225(3) 0.0167(11) Uani 1 1 d . . .
C8 C 0.9240(5) 0.7597(4) -0.0551(4) 0.0212(13) Uani 1 1 d . . .
H8 H 0.9578 0.7021 -0.0229 0.025 Uiso 1 1 calc R . .
C9 C 0.9390(6) 0.7934(5) -0.1356(4) 0.0350(17) Uani 1 1 d . . .
H9 H 0.9829 0.7583 -0.1564 0.042 Uiso 1 1 calc R . .
C10 C 0.8899(7) 0.8770(5) -0.1836(4) 0.040(2) Uani 1 1 d . . .
H10 H 0.9003 0.8997 -0.2371 0.048 Uiso 1 1 calc R . .
C11 C 0.8234(6) 0.9290(6) -0.1517(5) 0.042(2) Uani 1 1 d . . .
H11 H 0.7895 0.9865 -0.1842 0.051 Uiso 1 1 calc R . .
C12 C 0.8085(4) 0.8956(4) -0.0743(3) 0.0190(12) Uani 1 1 d . . .
H12 H 0.7627 0.9299 -0.0544 0.023 Uiso 1 1 calc R . .
C13 C 0.7153(4) 0.7375(4) 0.0935(4) 0.0185(12) Uani 1 1 d . . .
H13A H 0.6932 0.7342 0.1447 0.022 Uiso 1 1 calc R . .
H13B H 0.6790 0.7924 0.0551 0.022 Uiso 1 1 calc R . .
C14 C 0.7009(4) 0.6522(5) -0.0226(4) 0.0208(12) Uani 1 1 d . . .
C15 C 0.6411(5) 0.7291(4) -0.0747(3) 0.0205(13) Uani 1 1 d . . .
H15 H 0.5967 0.7644 -0.0544 0.025 Uiso 1 1 calc R . .
C16 C 0.6456(5) 0.7533(6) -0.1519(4) 0.0337(16) Uani 1 1 d . . .
H16 H 0.6041 0.8034 -0.1842 0.040 Uiso 1 1 calc R . .
C17 C 0.7129(5) 0.7029(6) -0.1832(4) 0.0342(17) Uani 1 1 d . . .
H17 H 0.7170 0.7203 -0.2370 0.041 Uiso 1 1 calc R . .
C18 C 0.7726(5) 0.6286(6) -0.1366(4) 0.0325(16) Uani 1 1 d . . .
H18 H 0.8168 0.5945 -0.1581 0.039 Uiso 1 1 calc R . .
C19 C 0.7670(4) 0.6037(5) -0.0554(4) 0.0206(12) Uani 1 1 d . . .
H19 H 0.8087 0.5535 -0.0234 0.025 Uiso 1 1 calc R . .
C20 C 0.5686(4) 0.6110(5) 0.1007(3) 0.0177(12) Uani 1 1 d . . .
C21 C 0.5272(4) 0.5363(5) 0.0834(4) 0.0201(12) Uani 1 1 d . . .
H21 H 0.5623 0.4994 0.0582 0.024 Uiso 1 1 calc R . .
C22 C 0.4339(5) 0.5170(5) 0.1036(4) 0.0273(14) Uani 1 1 d . . .
H22 H 0.4080 0.4660 0.0930 0.033 Uiso 1 1 calc R . .
C23 C 0.3798(4) 0.5721(6) 0.1390(4) 0.0350(18) Uani 1 1 d . . .
H23 H 0.3178 0.5586 0.1529 0.042 Uiso 1 1 calc R . .
C24 C 0.4204(5) 0.6499(6) 0.1540(4) 0.0355(17) Uani 1 1 d . . .
H24 H 0.3843 0.6895 0.1764 0.043 Uiso 1 1 calc R . .
C25 C 0.5134(4) 0.6675(5) 0.1357(4) 0.0267(14) Uani 1 1 d . . .
H25 H 0.5395 0.7180 0.1469 0.032 Uiso 1 1 calc R . .
C31 C 1.0663(6) 0.5482(6) 0.3172(4) 0.0393(18) Uani 1 1 d . . .
C32 C 1.1283(5) 0.4785(6) 0.2973(4) 0.0376(18) Uani 1 1 d . . .
H32 H 1.1044 0.4350 0.2769 0.045 Uiso 1 1 calc R . .
C33 C 1.2234(6) 0.4743(8) 0.3078(5) 0.055(3) Uani 1 1 d . . .
H33 H 1.2625 0.4268 0.2956 0.066 Uiso 1 1 calc R . .
C34 C 1.2614(7) 0.5390(9) 0.3358(6) 0.068(3) Uani 1 1 d . . .
H34 H 1.3259 0.5362 0.3419 0.081 Uiso 1 1 calc R . .
C35 C 1.2031(7) 0.6079(8) 0.3547(6) 0.056(2) Uani 1 1 d . . .
H35 H 1.2281 0.6519 0.3742 0.067 Uiso 1 1 calc R . .
C36 C 1.1063(7) 0.6123(8) 0.3449(6) 0.063(3) Uani 1 1 d . . .
H36 H 1.0679 0.6600 0.3575 0.075 Uiso 1 1 calc R . .
C37 C 0.8840(6) 0.6235(7) 0.3500(5) 0.044(2) Uani 1 1 d . . .
C38 C 0.8315(6) 0.7142(7) 0.3162(5) 0.052(2) Uani 1 1 d . . .
H38 H 0.8276 0.7447 0.2623 0.062 Uiso 1 1 calc R . .
C39 C 0.7847(9) 0.7588(10) 0.3636(7) 0.087(4) Uani 1 1 d . . .
H39 H 0.7454 0.8170 0.3415 0.104 Uiso 1 1 calc R . .
C40 C 0.7963(14) 0.7165(14) 0.4461(8) 0.130(7) Uani 1 1 d . . .
H40 H 0.7670 0.7481 0.4778 0.156 Uiso 1 1 calc R . .
C41 C 0.8512(12) 0.6284(11) 0.4776(7) 0.098(5) Uani 1 1 d . . .
H41 H 0.8566 0.5997 0.5315 0.118 Uiso 1 1 calc R . .
C42 C 0.8992(9) 0.5801(9) 0.4330(5) 0.069(3) Uani 1 1 d . . .
H42 H 0.9393 0.5226 0.4554 0.082 Uiso 1 1 calc R . .
C43 C 0.9055(5) 0.4348(5) 0.3270(4) 0.0327(16) Uani 1 1 d . . .
H43A H 0.9001 0.4133 0.3832 0.039 Uiso 1 1 calc R . .
H43B H 0.9537 0.3904 0.3153 0.039 Uiso 1 1 calc R . .
C44 C 0.7063(6) 0.4646(8) 0.3446(4) 0.048(2) Uani 1 1 d . . .
C45 C 0.6281(6) 0.5239(8) 0.3075(4) 0.050(2) Uani 1 1 d . . .
H45 H 0.6193 0.5346 0.2553 0.060 Uiso 1 1 calc R . .
C46 C 0.5625(7) 0.5680(11) 0.3445(6) 0.073(3) Uani 1 1 d . . .
H46 H 0.5126 0.6104 0.3170 0.088 Uiso 1 1 calc R . .
C47 C 0.5719(9) 0.5486(14) 0.4198(8) 0.107(6) Uani 1 1 d . . .
H47 H 0.5265 0.5753 0.4457 0.128 Uiso 1 1 calc R . .
C48 C 0.6475(9) 0.4896(17) 0.4603(7) 0.132(8) Uani 1 1 d . . .
H48 H 0.6522 0.4755 0.5134 0.159 Uiso 1 1 calc R . .
C49 C 0.7152(8) 0.4521(14) 0.4229(6) 0.100(5) Uani 1 1 d . . .
H49 H 0.7687 0.4173 0.4498 0.120 Uiso 1 1 calc R . .
C50 C 0.7888(6) 0.2836(6) 0.3245(5) 0.047(2) Uani 1 1 d . . .
C51 C 0.8591(8) 0.2262(6) 0.3026(5) 0.056(3) Uani 1 1 d . . .
H51 H 0.9110 0.2576 0.2753 0.067 Uiso 1 1 calc R . .
C52 C 0.8551(11) 0.1249(7) 0.3197(7) 0.087(5) Uani 1 1 d . . .
H52 H 0.9023 0.0874 0.3040 0.105 Uiso 1 1 calc R . .
C53 C 0.772(2) 0.0783(10) 0.3641(13) 0.172(11) Uani 1 1 d . . .
H53 H 0.7667 0.0097 0.3767 0.206 Uiso 1 1 calc R . .
C54 C 0.7049(14) 0.1320(11) 0.3867(13) 0.158(10) Uani 1 1 d . . .
H54 H 0.6534 0.1008 0.4149 0.190 Uiso 1 1 calc R . .
C55 C 0.7114(8) 0.2376(8) 0.3677(10) 0.110(6) Uani 1 1 d . . .
H55 H 0.6648 0.2753 0.3839 0.132 Uiso 1 1 calc R . .
C100 C 1.1014(5) 0.7684(5) 0.1522(4) 0.0289(15) Uani 1 1 d . . .
H100 H 1.0676 0.7786 0.1931 0.035 Uiso 1 1 calc R . .
C101 C 1.1255(4) 0.6858(5) 0.0663(4) 0.0228(13) Uani 1 1 d . . .
H101 H 1.1080 0.6372 0.0480 0.027 Uiso 1 1 calc R . .
C102 C 1.1771(5) 0.8247(6) 0.1217(5) 0.0356(17) Uani 1 1 d . . .
H102 H 1.1947 0.8711 0.1422 0.043 Uiso 1 1 calc R . .
C103 C 1.2264(5) 0.8108(5) 0.0599(4) 0.0278(14) Uani 1 1 d . . .
H103 H 1.2764 0.8496 0.0372 0.033 Uiso 1 1 calc R . .
C104 C 1.2015(4) 0.7394(4) 0.0318(3) 0.0166(11) Uani 1 1 d . . .
C105 C 1.2532(4) 0.7192(4) -0.0329(4) 0.0184(12) Uani 1 1 d . . .
C106 C 1.3392(5) 0.7597(5) -0.0622(4) 0.0312(15) Uani 1 1 d . . .
H106 H 1.3671 0.7989 -0.0398 0.037 Uiso 1 1 calc R . .
C107 C 0.7834(4) 0.3391(4) 0.0683(4) 0.0203(13) Uani 1 1 d . . .
H107 H 0.8412 0.3648 0.0506 0.024 Uiso 1 1 calc R . .
C108 C 1.3821(5) 0.7410(6) -0.1243(5) 0.0351(17) Uani 1 1 d . . .
H108 H 1.4378 0.7695 -0.1456 0.042 Uiso 1 1 calc R . .
C109 C 1.3413(5) 0.6796(5) -0.1542(4) 0.0296(15) Uani 1 1 d . . .
H109 H 1.3717 0.6658 -0.1950 0.036 Uiso 1 1 calc R . .
N100 N 1.0746(4) 0.7005(4) 0.1261(3) 0.0233(11) Uani 1 1 d . . .
N200 N 0.7398(4) 0.3614(4) 0.1277(3) 0.0263(12) Uani 1 1 d . . .
P1 P 0.83988(10) 0.76535(11) 0.08242(8) 0.0137(3) Uani 1 1 d . . .
P2 P 0.69434(10) 0.61941(11) 0.08201(8) 0.0136(3) Uani 1 1 d . . .
P11 P 0.94311(12) 0.56469(13) 0.28763(10) 0.0249(4) Uani 1 1 d . . .
P12 P 0.79283(12) 0.42042(13) 0.28818(10) 0.0257(4) Uani 1 1 d . . .
Cu1 Cu 0.94091(5) 0.64177(6) 0.15686(4) 0.01886(18) Uani 1 1 d . . .
Cu2 Cu 0.78162(5) 0.48144(5) 0.15730(4) 0.01836(18) Uani 1 1 d . . .
I1 I 0.96197(3) 0.48133(3) 0.11534(3) 0.02613(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.384(9) . ?
C1 C2 1.406(10) . ?
C1 P1 1.829(6) . ?
C2 C3 1.422(10) . ?
C3 C4 1.374(12) . ?
C4 C5 1.352(11) . ?
C5 C6 1.387(9) . ?
C7 C8 1.390(8) . ?
C7 C12 1.399(8) . ?
C7 P1 1.818(6) . ?
C8 C9 1.396(9) . ?
C9 C10 1.355(11) . ?
C10 C11 1.400(12) . ?
C11 C12 1.343(10) . ?
C13 P2 1.827(6) . ?
C13 P1 1.845(6) . ?
C14 C19 1.377(9) . ?
C14 C15 1.414(8) . ?
C14 P2 1.812(6) . ?
C15 C16 1.337(9) . ?
C16 C17 1.388(11) . ?
C17 C18 1.354(11) . ?
C18 C19 1.408(9) . ?
C20 C25 1.389(9) . ?
C20 C21 1.401(8) . ?
C20 P2 1.824(6) . ?
C21 C22 1.393(9) . ?
C22 C23 1.373(11) . ?
C23 C24 1.414(11) . ?
C24 C25 1.379(9) . ?
C31 C36 1.375(12) . ?
C31 C32 1.418(12) . ?
C31 P11 1.836(8) . ?
C32 C33 1.375(11) . ?
C33 C34 1.370(15) . ?
C34 C35 1.372(15) . ?
C35 C36 1.397(13) . ?
C37 C38 1.385(12) . ?
C37 C42 1.445(12) . ?
C37 P11 1.805(8) . ?
C38 C39 1.383(12) . ?
C39 C40 1.428(18) . ?
C40 C41 1.37(2) . ?
C41 C42 1.386(15) . ?
C43 P11 1.846(7) . ?
C43 P12 1.847(7) . ?
C44 C45 1.385(11) . ?
C44 C49 1.400(12) . ?
C44 P12 1.807(8) . ?
C45 C46 1.383(12) . ?
C46 C47 1.323(16) . ?
C47 C48 1.376(18) . ?
C48 C49 1.353(17) . ?
C50 C51 1.388(14) . ?
C50 C55 1.399(14) . ?
C50 P12 1.824(9) . ?
C51 C52 1.370(13) . ?
C52 C53 1.47(3) . ?
C53 C54 1.33(3) . ?
C54 C55 1.429(19) . ?
C100 N100 1.320(8) . ?
C100 C102 1.379(10) . ?
C101 N100 1.369(8) . ?
C101 C104 1.378(8) . ?
C102 C103 1.385(10) . ?
C103 C104 1.378(9) . ?
C104 C105 1.485(8) . ?
C105 C107 1.377(8) 2_765 ?
C105 C106 1.405(9) . ?
C106 C108 1.381(10) . ?
C107 N200 1.364(8) . ?
C107 C105 1.377(8) 2_765 ?
C108 C109 1.372(10) . ?
C109 N200 1.336(8) 2_765 ?
N100 Cu1 2.124(5) . ?
N200 C109 1.336(8) 2_765 ?
N200 Cu2 2.119(6) . ?
P1 Cu1 2.2474(17) . ?
P2 Cu2 2.2576(16) . ?
P11 Cu1 2.2549(19) . ?
P12 Cu2 2.2539(19) . ?
Cu1 I1 2.6646(11) . ?
Cu2 I1 2.6636(12) . ?

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
C6 C1 C2 119.3(6) . . ?
C6 C1 P1 117.5(5) . . ?
C2 C1 P1 123.0(5) . . ?
C1 C2 C3 117.2(7) . . ?
C4 C3 C2 122.9(7) . . ?
C5 C4 C3 117.7(7) . . ?
C4 C5 C6 122.4(7) . . ?
C1 C6 C5 120.4(6) . . ?
C8 C7 C12 116.7(5) . . ?
C8 C7 P1 120.2(4) . . ?
C12 C7 P1 123.1(5) . . ?
C7 C8 C9 120.9(6) . . ?
C10 C9 C8 120.4(7) . . ?
C9 C10 C11 119.4(7) . . ?
C12 C11 C10 119.9(7) . . ?
C11 C12 C7 122.6(7) . . ?
P2 C13 P1 113.4(3) . . ?
C19 C14 C15 116.6(6) . . ?
C19 C14 P2 120.8(5) . . ?
C15 C14 P2 122.7(5) . . ?
C16 C15 C14 122.9(6) . . ?
C15 C16 C17 119.2(7) . . ?
C18 C17 C16 120.9(6) . . ?
C17 C18 C19 119.3(6) . . ?
C14 C19 C18 121.1(6) . . ?
C25 C20 C21 118.4(5) . . ?
C25 C20 P2 124.9(5) . . ?
C21 C20 P2 116.6(5) . . ?
C22 C21 C20 120.6(6) . . ?
C23 C22 C21 121.0(6) . . ?
C22 C23 C24 118.6(6) . . ?
C25 C24 C23 120.4(6) . . ?
C24 C25 C20 121.1(6) . . ?
C36 C31 C32 116.6(8) . . ?
C36 C31 P11 123.3(7) . . ?
C32 C31 P11 119.0(6) . . ?
C33 C32 C31 121.0(9) . . ?
C34 C33 C32 121.2(10) . . ?
C33 C34 C35 119.1(9) . . ?
C34 C35 C36 120.2(9) . . ?
C31 C36 C35 121.9(10) . . ?
C38 C37 C42 121.3(8) . . ?
C38 C37 P11 118.9(6) . . ?
C42 C37 P11 119.5(7) . . ?
C39 C38 C37 119.2(10) . . ?
C38 C39 C40 120.6(12) . . ?
C41 C40 C39 118.6(11) . . ?
C40 C41 C42 123.2(12) . . ?
C41 C42 C37 116.6(10) . . ?
P11 C43 P12 114.0(4) . . ?
C45 C44 C49 115.4(8) . . ?
C45 C44 P12 119.0(6) . . ?
C49 C44 P12 125.3(7) . . ?
C46 C45 C44 122.9(8) . . ?
C47 C46 C45 118.8(10) . . ?
C46 C47 C48 121.1(10) . . ?
C49 C48 C47 120.2(10) . . ?
C48 C49 C44 121.3(11) . . ?
C51 C50 C55 119.9(9) . . ?
C51 C50 P12 119.1(7) . . ?
C55 C50 P12 120.6(8) . . ?
C52 C51 C50 122.5(12) . . ?
C51 C52 C53 116.6(14) . . ?
C54 C53 C52 121.6(13) . . ?
C53 C54 C55 120.3(18) . . ?
C50 C55 C54 119.1(16) . . ?
N100 C100 C102 123.1(7) . . ?
N100 C101 C104 123.1(6) . . ?
C100 C102 C103 118.5(7) . . ?
C104 C103 C102 120.1(6) . . ?
C101 C104 C103 117.5(6) . . ?
C101 C104 C105 119.9(5) . . ?
C103 C104 C105 122.6(6) . . ?
C107 C105 C106 117.1(6) 2_765 . ?
C107 C105 C104 120.5(5) 2_765 . ?
C106 C105 C104 122.5(6) . . ?
C108 C106 C105 119.6(6) . . ?
N200 C107 C105 123.8(5) . 2_765 ?
C109 C108 C106 118.9(6) . . ?
N200 C109 C108 123.5(7) 2_765 . ?
C100 N100 C101 117.7(6) . . ?
C100 N100 Cu1 120.7(4) . . ?
C101 N100 Cu1 120.1(4) . . ?
C109 N200 C107 117.1(6) 2_765 . ?
C109 N200 Cu2 120.8(5) 2_765 . ?
C107 N200 Cu2 120.5(4) . . ?
C7 P1 C1 101.7(3) . . ?
C7 P1 C13 103.4(3) . . ?
C1 P1 C13 103.4(3) . . ?
C7 P1 Cu1 117.6(2) . . ?
C1 P1 Cu1 113.13(19) . . ?
C13 P1 Cu1 115.7(2) . . ?
C14 P2 C20 101.8(3) . . ?
C14 P2 C13 103.1(3) . . ?
C20 P2 C13 102.7(3) . . ?
C14 P2 Cu2 117.8(2) . . ?
C20 P2 Cu2 113.6(2) . . ?
C13 P2 Cu2 115.8(2) . . ?
C37 P11 C31 103.8(4) . . ?
C37 P11 C43 103.7(4) . . ?
C31 P11 C43 103.1(3) . . ?
C37 P11 Cu1 121.1(3) . . ?
C31 P11 Cu1 107.0(3) . . ?
C43 P11 Cu1 116.1(2) . . ?
C44 P12 C50 105.8(5) . . ?
C44 P12 C43 103.5(4) . . ?
C50 P12 C43 102.0(4) . . ?
C44 P12 Cu2 119.0(3) . . ?
C50 P12 Cu2 109.0(3) . . ?
C43 P12 Cu2 115.8(2) . . ?
N100 Cu1 P1 104.43(16) . . ?
N100 Cu1 P11 105.05(15) . . ?
P1 Cu1 P11 129.01(6) . . ?
N100 Cu1 I1 101.02(14) . . ?
P1 Cu1 I1 113.89(5) . . ?
P11 Cu1 I1 100.02(6) . . ?
N200 Cu2 P12 105.94(17) . . ?
N200 Cu2 P2 105.22(16) . . ?
P12 Cu2 P2 127.45(6) . . ?
N200 Cu2 I1 100.56(15) . . ?
P12 Cu2 I1 101.00(5) . . ?
P2 Cu2 I1 113.47(5) . . ?
Cu2 I1 Cu1 78.24(3) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.182
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2074608'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_sq                  
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: Included five dichloromethane solvent molecules were found in these crytals to be highly disordered and a correct modelling of the disorder of these solvent molecules was not always possible leading to rather high anisotropic displacement parameters for some of their atoms. We have therefore proceeded to a ?squeeze? treatment in order to remove the scattering contribution of these molecules which cannot be satisfactorily modelled. 
;
# Added during the CSD deposition process: Wednesday 31 March 2021 03:34 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H104 Br2 Cl0 Cu4 F12 N4 P10'
_chemical_formula_sum            'C120 H104 Br2 Cl0 Cu4 F12 N4 P10'
_chemical_formula_weight         2553.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.182(3)
_cell_length_b                   14.237(3)
_cell_length_c                   18.585(3)
_cell_angle_alpha                87.431(6)
_cell_angle_beta                 69.448(5)
_cell_angle_gamma                84.493(6)
_cell_volume                     3497.2(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.6350
_cell_measurement_theta_max      27.6285

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            55169
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.63
_reflns_number_total             15866
_reflns_number_gt                12432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1189P)²+18.6193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15866
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2418
_refine_ls_wR_factor_gt          0.2290
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6124(4) 0.0687(4) 0.6021(3) 0.0199(10) Uani 1 1 d . . .
C2 C 0.5378(4) 0.0258(4) 0.5834(3) 0.0238(11) Uani 1 1 d . . .
H2 H 0.4997 0.0612 0.5584 0.029 Uiso 1 1 calc R . .
C3 C 0.5207(5) -0.0677(4) 0.6019(4) 0.0308(13) Uani 1 1 d . . .
H3 H 0.4707 -0.0944 0.5901 0.037 Uiso 1 1 calc R . .
C4 C 0.5778(5) -0.1217(4) 0.6381(4) 0.0335(14) Uani 1 1 d . . .
H4 H 0.5663 -0.1846 0.6505 0.040 Uiso 1 1 calc R . .
C5 C 0.6529(5) -0.0812(4) 0.6558(4) 0.0370(14) Uani 1 1 d . . .
H5 H 0.6913 -0.1173 0.6802 0.044 Uiso 1 1 calc R . .
C6 C 0.6706(4) 0.0133(4) 0.6369(4) 0.0273(12) Uani 1 1 d . . .
H6 H 0.7217 0.0392 0.6479 0.033 Uiso 1 1 calc R . .
C7 C 0.6479(4) 0.2027(4) 0.4811(3) 0.0185(10) Uani 1 1 d . . .
C8 C 0.5954(4) 0.2729(4) 0.4504(3) 0.0217(10) Uani 1 1 d . . .
H8 H 0.5462 0.3148 0.4830 0.026 Uiso 1 1 calc R . .
C9 C 0.6166(5) 0.2798(4) 0.3723(4) 0.0300(12) Uani 1 1 d . . .
H9 H 0.5807 0.3253 0.3524 0.036 Uiso 1 1 calc R . .
C10 C 0.6916(5) 0.2188(4) 0.3230(3) 0.0317(13) Uani 1 1 d . . .
H10 H 0.7070 0.2253 0.2701 0.038 Uiso 1 1 calc R . .
C11 C 0.7432(5) 0.1490(4) 0.3515(4) 0.0310(13) Uani 1 1 d . . .
H11 H 0.7924 0.1078 0.3181 0.037 Uiso 1 1 calc R . .
C12 C 0.7220(4) 0.1402(4) 0.4296(3) 0.0233(11) Uani 1 1 d . . .
H12 H 0.7566 0.0926 0.4488 0.028 Uiso 1 1 calc R . .
C13 C 0.7400(4) 0.2140(3) 0.5952(3) 0.0200(10) Uani 1 1 d . . .
H13A H 0.7946 0.1778 0.5569 0.024 Uiso 1 1 calc R . .
H13B H 0.7386 0.1912 0.6455 0.024 Uiso 1 1 calc R . .
C14 C 0.8059(4) 0.3615(4) 0.4817(3) 0.0178(10) Uani 1 1 d . . .
C15 C 0.8933(4) 0.3134(4) 0.4284(3) 0.0218(11) Uani 1 1 d . . .
H15 H 0.9328 0.2693 0.4464 0.026 Uiso 1 1 calc R . .
C16 C 0.9198(5) 0.3309(5) 0.3519(4) 0.0330(14) Uani 1 1 d . . .
H16 H 0.9762 0.2977 0.3177 0.040 Uiso 1 1 calc R . .
C17 C 0.8636(5) 0.3977(5) 0.3246(3) 0.0332(14) Uani 1 1 d . . .
H17 H 0.8833 0.4102 0.2721 0.040 Uiso 1 1 calc R . .
C18 C 0.7798(4) 0.4456(5) 0.3734(4) 0.0312(13) Uani 1 1 d . . .
H18 H 0.7424 0.4902 0.3540 0.037 Uiso 1 1 calc R . .
C19 C 0.7496(4) 0.4282(4) 0.4521(3) 0.0193(10) Uani 1 1 d . . .
H19 H 0.6919 0.4611 0.4851 0.023 Uiso 1 1 calc R . .
C20 C 0.8828(4) 0.3383(4) 0.6035(3) 0.0213(10) Uani 1 1 d . . .
C21 C 0.9185(5) 0.2662(4) 0.6425(4) 0.0322(13) Uani 1 1 d . . .
H21 H 0.8859 0.2109 0.6549 0.039 Uiso 1 1 calc R . .
C22 C 1.0026(5) 0.2755(5) 0.6633(4) 0.0415(16) Uani 1 1 d . . .
H22 H 1.0253 0.2271 0.6901 0.050 Uiso 1 1 calc R . .
C23 C 1.0524(4) 0.3576(5) 0.6438(4) 0.0318(14) Uani 1 1 d . . .
H23 H 1.1073 0.3649 0.6587 0.038 Uiso 1 1 calc R . .
C24 C 1.0207(4) 0.4271(5) 0.6029(4) 0.0317(13) Uani 1 1 d . . .
H24 H 1.0563 0.4804 0.5879 0.038 Uiso 1 1 calc R . .
C25 C 0.9352(4) 0.4197(4) 0.5829(3) 0.0234(11) Uani 1 1 d . . .
H25 H 0.9133 0.4686 0.5560 0.028 Uiso 1 1 calc R . .
C31 C 0.2850(5) 0.2941(5) 0.8262(4) 0.0358(14) Uani 1 1 d . . .
C32 C 0.2288(5) 0.3602(6) 0.7978(5) 0.0473(18) Uani 1 1 d . . .
H32 H 0.2622 0.4056 0.7630 0.057 Uiso 1 1 calc R . .
C33 C 0.1250(6) 0.3618(9) 0.8186(7) 0.070(3) Uani 1 1 d . . .
H33 H 0.0874 0.4073 0.8002 0.084 Uiso 1 1 calc R . .
C34 C 0.0776(8) 0.2849(15) 0.8731(13) 0.148(8) Uani 1 1 d . . .
H34 H 0.0087 0.2799 0.8862 0.177 Uiso 1 1 calc R . .
C35 C 0.1291(11) 0.225(2) 0.9025(17) 0.235(16) Uani 1 1 d . . .
H35 H 0.0966 0.1815 0.9397 0.282 Uiso 1 1 calc R . .
C36 C 0.2378(8) 0.2263(11) 0.8770(11) 0.121(6) Uani 1 1 d . . .
H36 H 0.2758 0.1809 0.8953 0.145 Uiso 1 1 calc R . .
C37 C 0.4694(5) 0.2083(4) 0.8452(4) 0.0321(13) Uani 1 1 d . . .
C38 C 0.5273(6) 0.1281(5) 0.8066(4) 0.0395(15) Uani 1 1 d . . .
H38 H 0.5377 0.1209 0.7548 0.047 Uiso 1 1 calc R . .
C39 C 0.5690(7) 0.0598(6) 0.8445(6) 0.058(2) Uani 1 1 d . . .
H39 H 0.6038 0.0057 0.8184 0.069 Uiso 1 1 calc R . .
C40 C 0.5607(9) 0.0695(7) 0.9166(6) 0.072(3) Uani 1 1 d . . .
H40 H 0.5912 0.0238 0.9406 0.087 Uiso 1 1 calc R . .
C41 C 0.5057(8) 0.1492(6) 0.9568(5) 0.060(2) Uani 1 1 d . . .
H41 H 0.4999 0.1569 1.0076 0.071 Uiso 1 1 calc R . .
C42 C 0.4594(8) 0.2173(6) 0.9209(5) 0.056(2) Uani 1 1 d . . .
H42 H 0.4214 0.2693 0.9484 0.067 Uiso 1 1 calc R . .
C43 C 0.4355(4) 0.4100(4) 0.8256(3) 0.0246(11) Uani 1 1 d . . .
H43A H 0.3921 0.4586 0.8115 0.029 Uiso 1 1 calc R . .
H43B H 0.4128 0.4065 0.8812 0.029 Uiso 1 1 calc R . .
C44 C 0.6260(5) 0.3833(5) 0.8518(4) 0.0357(14) Uani 1 1 d . . .
C45 C 0.5836(7) 0.3963(7) 0.9337(4) 0.0516(19) Uani 1 1 d . . .
H45 H 0.5236 0.4339 0.9554 0.062 Uiso 1 1 calc R . .
C46 C 0.6328(7) 0.3526(8) 0.9789(5) 0.064(3) Uani 1 1 d . . .
H46 H 0.6068 0.3615 1.0317 0.077 Uiso 1 1 calc R . .
C47 C 0.7221(8) 0.2945(8) 0.9464(6) 0.074(3) Uani 1 1 d . . .
H47 H 0.7527 0.2623 0.9782 0.089 Uiso 1 1 calc R . .
C48 C 0.7665(8) 0.2841(7) 0.8657(7) 0.073(3) Uani 1 1 d . . .
H48 H 0.8268 0.2468 0.8444 0.087 Uiso 1 1 calc R . .
C49 C 0.7182(6) 0.3310(5) 0.8181(5) 0.0440(17) Uani 1 1 d . . .
H49 H 0.7474 0.3271 0.7649 0.053 Uiso 1 1 calc R . .
C50 C 0.5484(5) 0.5682(4) 0.8176(4) 0.0311(13) Uani 1 1 d . . .
C51 C 0.6130(6) 0.6053(6) 0.8487(5) 0.0492(19) Uani 1 1 d . . .
H51 H 0.6591 0.5657 0.8637 0.059 Uiso 1 1 calc R . .
C52 C 0.6073(6) 0.7038(6) 0.8572(5) 0.0476(18) Uani 1 1 d . . .
H52 H 0.6507 0.7285 0.8777 0.057 Uiso 1 1 calc R . .
C53 C 0.5396(7) 0.7648(6) 0.8361(5) 0.0506(19) Uani 1 1 d . . .
H53 H 0.5373 0.8296 0.8417 0.061 Uiso 1 1 calc R . .
C54 C 0.4769(7) 0.7278(5) 0.8073(5) 0.0465(18) Uani 1 1 d . . .
H54 H 0.4291 0.7675 0.7944 0.056 Uiso 1 1 calc R . .
C55 C 0.4825(6) 0.6304(5) 0.7963(4) 0.0402(16) Uani 1 1 d . . .
H55 H 0.4403 0.6073 0.7739 0.048 Uiso 1 1 calc R . .
C100 C 0.3229(4) 0.1634(4) 0.6551(3) 0.0267(11) Uani 1 1 d . . .
H100 H 0.3350 0.1340 0.6970 0.032 Uiso 1 1 calc R . .
C101 C 0.3398(4) 0.2883(4) 0.5697(3) 0.0206(10) Uani 1 1 d . . .
H101 H 0.3642 0.3467 0.5526 0.025 Uiso 1 1 calc R . .
C102 C 0.2657(5) 0.1214(4) 0.6214(4) 0.0319(13) Uani 1 1 d . . .
H102 H 0.2391 0.0647 0.6413 0.038 Uiso 1 1 calc R . .
C103 C 0.2476(4) 0.1625(4) 0.5588(3) 0.0258(11) Uani 1 1 d . . .
H103 H 0.2122 0.1322 0.5343 0.031 Uiso 1 1 calc R . .
C104 C 0.2831(4) 0.2510(4) 0.5323(3) 0.0209(10) Uani 1 1 d . . .
C105 C 0.2639(4) 0.3019(3) 0.4670(3) 0.0177(10) Uani 1 1 d . . .
C106 C 0.1871(4) 0.2795(4) 0.4412(3) 0.0263(12) Uani 1 1 d . . .
H106 H 0.1461 0.2317 0.4651 0.032 Uiso 1 1 calc R . .
C107 C 0.3209(4) 0.3740(4) 0.4293(3) 0.0175(9) Uani 1 1 d . . .
H107 H 0.3736 0.3880 0.4448 0.021 Uiso 1 1 calc R . .
C108 C 0.1731(5) 0.3301(5) 0.3791(4) 0.0328(13) Uani 1 1 d . . .
H108 H 0.1236 0.3154 0.3603 0.039 Uiso 1 1 calc R . .
C109 C 0.2330(4) 0.4015(4) 0.3461(3) 0.0240(11) Uani 1 1 d . . .
H109 H 0.2232 0.4345 0.3046 0.029 Uiso 1 1 calc R . .
N1 N 0.3623(3) 0.2470(3) 0.6286(3) 0.0225(9) Uani 1 1 d . . .
N2 N 0.3049(3) 0.4259(3) 0.3709(3) 0.0212(9) Uani 1 1 d . . .
P1 P 0.61943(9) 0.19483(9) 0.58404(7) 0.0158(3) Uani 1 1 d . . .
P2 P 0.76453(9) 0.33950(9) 0.58481(7) 0.0148(2) Uani 1 1 d . . .
P11 P 0.42216(10) 0.29567(10) 0.78860(8) 0.0213(3) Uani 1 1 d . . .
P12 P 0.56625(11) 0.44405(10) 0.78864(8) 0.0220(3) Uani 1 1 d . . .
Cu1 Cu 0.48304(5) 0.28561(4) 0.65912(4) 0.01829(16) Uani 1 1 d . . .
Cu2 Cu 0.63883(4) 0.43964(4) 0.65960(4) 0.01751(16) Uani 1 1 d . . .
Br1 Br 0.48716(4) 0.45671(4) 0.61761(3) 0.02213(15) Uani 1 1 d . . .
P100 P 0.0000 0.0000 0.5000 0.0572(9) Uani 1 2 d S . .
P200 P 0.8433(6) 0.3487(7) 0.1072(3) 0.094(3) Uani 0.50 1 d P . .
F101 F -0.0908(5) 0.0020(6) 0.4691(6) 0.117(3) Uani 1 1 d . . .
F102 F 0.0182(7) 0.1037(5) 0.4683(7) 0.135(4) Uani 1 1 d . . .
F203 F 0.8872(15) 0.4144(14) 0.0991(11) 0.115(5) Uani 0.50 1 d P . .
F202 F 0.7835(19) 0.4004(12) 0.1779(12) 0.140(8) Uani 0.50 1 d P . .
F200 F 0.7648(11) 0.2828(13) 0.1232(13) 0.130(7) Uani 0.50 1 d P . .
F201 F 0.793(3) 0.4120(19) 0.0653(13) 0.239(18) Uani 0.50 1 d P . .
F210 F 0.936(2) 0.2981(18) 0.1256(17) 0.197(14) Uani 0.50 1 d P . .
F211 F 0.8955(10) 0.279(2) 0.0380(11) 0.208(15) Uani 0.50 1 d P . .
F100 F -0.0776 0.0436 0.5793 0.083 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.388(8) . ?
C1 C2 1.420(7) . ?
C1 P1 1.818(5) . ?
C2 C3 1.383(8) . ?
C3 C4 1.383(10) . ?
C4 C5 1.399(10) . ?
C5 C6 1.399(8) . ?
C7 C8 1.408(7) . ?
C7 C12 1.414(7) . ?
C7 P1 1.813(5) . ?
C8 C9 1.376(8) . ?
C9 C10 1.391(9) . ?
C10 C11 1.374(9) . ?
C11 C12 1.379(8) . ?
C13 P1 1.840(5) . ?
C13 P2 1.842(5) . ?
C14 C19 1.401(7) . ?
C14 C15 1.421(7) . ?
C14 P2 1.819(5) . ?
C15 C16 1.356(9) . ?
C16 C17 1.374(10) . ?
C17 C18 1.358(9) . ?
C18 C19 1.390(8) . ?
C20 C21 1.388(8) . ?
C20 C25 1.403(8) . ?
C20 P2 1.826(5) . ?
C21 C22 1.396(8) . ?
C22 C23 1.391(10) . ?
C23 C24 1.360(10) . ?
C24 C25 1.402(7) . ?
C31 C36 1.368(15) . ?
C31 C32 1.382(11) . ?
C31 P11 1.823(6) . ?
C32 C33 1.382(10) . ?
C33 C34 1.50(2) . ?
C34 C35 1.30(3) . ?
C35 C36 1.446(17) . ?
C37 C42 1.374(10) . ?
C37 C38 1.404(9) . ?
C37 P11 1.822(6) . ?
C38 C39 1.384(10) . ?
C39 C40 1.316(13) . ?
C40 C41 1.396(13) . ?
C41 C42 1.394(11) . ?
C43 P12 1.842(6) . ?
C43 P11 1.846(6) . ?
C44 C49 1.391(10) . ?
C44 C45 1.440(10) . ?
C44 P12 1.819(6) . ?
C45 C46 1.364(12) . ?
C46 C47 1.400(16) . ?
C47 C48 1.416(16) . ?
C48 C49 1.408(10) . ?
C50 C55 1.372(9) . ?
C50 C51 1.395(9) . ?
C50 P12 1.838(6) . ?
C51 C52 1.410(11) . ?
C52 C53 1.380(12) . ?
C53 C54 1.342(12) . ?
C54 C55 1.401(9) . ?
C100 N1 1.361(7) . ?
C100 C102 1.374(8) . ?
C101 N1 1.341(7) . ?
C101 C104 1.385(7) . ?
C102 C103 1.372(9) . ?
C103 C104 1.406(8) . ?
C104 C105 1.479(7) . ?
C105 C107 1.376(7) . ?
C105 C106 1.401(7) . ?
C106 C108 1.397(9) . ?
C107 N2 1.359(7) . ?
C108 C109 1.370(9) . ?
C109 N2 1.335(7) . ?
N1 Cu1 2.109(4) . ?
N2 Cu2 2.121(5) 2_666 ?
P1 Cu1 2.2684(15) . ?
P2 Cu2 2.2567(14) . ?
P11 Cu1 2.2594(16) . ?
P12 Cu2 2.2545(16) . ?
Cu1 Br1 2.5219(11) . ?
Cu2 N2 2.121(5) 2_666 ?
Cu2 Br1 2.5212(10) . ?
P100 F102 1.576(8) 2_556 ?
P100 F102 1.576(8) . ?
P100 F101 1.581(6) 2_556 ?
P100 F101 1.581(6) . ?
P100 F100 1.6068(3) . ?
P100 F100 1.6068(3) 2_556 ?
P200 F203 1.15(2) . ?
P200 F201 1.46(3) . ?
P200 F202 1.47(2) . ?
P200 F200 1.466(19) . ?
P200 F210 1.572(18) . ?
P200 F211 1.577(19) . ?
F203 F201 1.66(3) . ?
F203 F202 1.69(3) . ?

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
C6 C1 C2 118.2(5) . . ?
C6 C1 P1 124.5(4) . . ?
C2 C1 P1 117.2(4) . . ?
C3 C2 C1 121.0(5) . . ?
C2 C3 C4 120.2(6) . . ?
C3 C4 C5 119.6(6) . . ?
C4 C5 C6 120.3(6) . . ?
C1 C6 C5 120.6(6) . . ?
C8 C7 C12 118.3(5) . . ?
C8 C7 P1 119.7(4) . . ?
C12 C7 P1 122.0(4) . . ?
C9 C8 C7 120.2(5) . . ?
C8 C9 C10 120.3(5) . . ?
C11 C10 C9 120.7(6) . . ?
C10 C11 C12 119.9(6) . . ?
C11 C12 C7 120.7(5) . . ?
P1 C13 P2 111.9(3) . . ?
C19 C14 C15 117.4(5) . . ?
C19 C14 P2 119.3(4) . . ?
C15 C14 P2 123.2(4) . . ?
C16 C15 C14 121.0(5) . . ?
C15 C16 C17 120.2(6) . . ?
C18 C17 C16 120.9(6) . . ?
C17 C18 C19 120.4(6) . . ?
C18 C19 C14 120.1(5) . . ?
C21 C20 C25 118.6(5) . . ?
C21 C20 P2 124.2(4) . . ?
C25 C20 P2 117.0(4) . . ?
C20 C21 C22 120.9(6) . . ?
C23 C22 C21 119.7(6) . . ?
C24 C23 C22 119.9(5) . . ?
C23 C24 C25 121.1(6) . . ?
C20 C25 C24 119.7(5) . . ?
C36 C31 C32 119.7(8) . . ?
C36 C31 P11 122.1(7) . . ?
C32 C31 P11 118.0(6) . . ?
C31 C32 C33 122.9(9) . . ?
C32 C33 C34 115.1(10) . . ?
C35 C34 C33 122.4(12) . . ?
C34 C35 C36 119.3(18) . . ?
C31 C36 C35 120.4(15) . . ?
C42 C37 C38 117.2(6) . . ?
C42 C37 P11 125.6(5) . . ?
C38 C37 P11 117.1(5) . . ?
C39 C38 C37 120.9(7) . . ?
C40 C39 C38 121.6(8) . . ?
C39 C40 C41 119.4(8) . . ?
C42 C41 C40 120.2(8) . . ?
C37 C42 C41 120.7(8) . . ?
P12 C43 P11 113.1(3) . . ?
C49 C44 C45 121.1(6) . . ?
C49 C44 P12 117.9(5) . . ?
C45 C44 P12 120.7(6) . . ?
C46 C45 C44 119.0(8) . . ?
C45 C46 C47 120.6(9) . . ?
C46 C47 C48 120.8(7) . . ?
C49 C48 C47 119.2(9) . . ?
C44 C49 C48 119.0(8) . . ?
C55 C50 C51 117.7(6) . . ?
C55 C50 P12 119.9(5) . . ?
C51 C50 P12 121.4(5) . . ?
C50 C51 C52 119.0(7) . . ?
C53 C52 C51 122.2(7) . . ?
C54 C53 C52 118.1(7) . . ?
C53 C54 C55 121.0(7) . . ?
C50 C55 C54 122.0(7) . . ?
N1 C100 C102 121.7(5) . . ?
N1 C101 C104 125.2(5) . . ?
C103 C102 C100 120.5(6) . . ?
C102 C103 C104 119.1(5) . . ?
C101 C104 C103 116.4(5) . . ?
C101 C104 C105 120.8(5) . . ?
C103 C104 C105 122.7(5) . . ?
C107 C105 C106 117.3(5) . . ?
C107 C105 C104 120.9(4) . . ?
C106 C105 C104 121.8(5) . . ?
C108 C106 C105 118.9(5) . . ?
N2 C107 C105 123.9(4) . . ?
C109 C108 C106 119.3(5) . . ?
N2 C109 C108 123.0(5) . . ?
C101 N1 C100 116.9(5) . . ?
C101 N1 Cu1 122.0(4) . . ?
C100 N1 Cu1 118.9(4) . . ?
C109 N2 C107 117.5(5) . . ?
C109 N2 Cu2 119.4(4) . 2_666 ?
C107 N2 Cu2 121.2(3) . 2_666 ?
C7 P1 C1 102.0(2) . . ?
C7 P1 C13 103.7(2) . . ?
C1 P1 C13 102.2(2) . . ?
C7 P1 Cu1 117.27(17) . . ?
C1 P1 Cu1 114.49(18) . . ?
C13 P1 Cu1 115.22(17) . . ?
C14 P2 C20 102.0(2) . . ?
C14 P2 C13 104.1(2) . . ?
C20 P2 C13 102.5(2) . . ?
C14 P2 Cu2 116.88(17) . . ?
C20 P2 Cu2 113.99(17) . . ?
C13 P2 Cu2 115.51(18) . . ?
C37 P11 C31 105.8(3) . . ?
C37 P11 C43 104.2(3) . . ?
C31 P11 C43 100.2(3) . . ?
C37 P11 Cu1 119.2(2) . . ?
C31 P11 Cu1 111.1(2) . . ?
C43 P11 Cu1 114.39(19) . . ?
C44 P12 C50 104.2(3) . . ?
C44 P12 C43 104.6(3) . . ?
C50 P12 C43 101.7(3) . . ?
C44 P12 Cu2 122.1(2) . . ?
C50 P12 Cu2 107.8(2) . . ?
C43 P12 Cu2 114.19(19) . . ?
N1 Cu1 P11 105.61(14) . . ?
N1 Cu1 P1 104.25(14) . . ?
P11 Cu1 P1 128.22(5) . . ?
N1 Cu1 Br1 100.79(13) . . ?
P11 Cu1 Br1 102.35(5) . . ?
P1 Cu1 Br1 112.33(5) . . ?
N2 Cu2 P12 104.08(13) 2_666 . ?
N2 Cu2 P2 103.61(13) 2_666 . ?
P12 Cu2 P2 129.86(5) . . ?
N2 Cu2 Br1 101.33(12) 2_666 . ?
P12 Cu2 Br1 102.03(5) . . ?
P2 Cu2 Br1 112.36(4) . . ?
Cu2 Br1 Cu1 80.58(3) . . ?
F102 P100 F102 180.0(7) 2_556 . ?
F102 P100 F101 89.0(5) 2_556 2_556 ?
F102 P100 F101 91.0(5) . 2_556 ?
F102 P100 F101 91.0(5) 2_556 . ?
F102 P100 F101 89.0(5) . . ?
F101 P100 F101 180.0(6) 2_556 . ?
F102 P100 F100 91.5(4) 2_556 . ?
F102 P100 F100 88.5(4) . . ?
F101 P100 F100 91.1(3) 2_556 . ?
F101 P100 F100 88.9(3) . . ?
F102 P100 F100 88.5(4) 2_556 2_556 ?
F102 P100 F100 91.5(4) . 2_556 ?
F101 P100 F100 88.9(3) 2_556 2_556 ?
F101 P100 F100 91.1(3) . 2_556 ?
F100 P100 F100 180.0 . 2_556 ?
F203 P200 F201 78.3(15) . . ?
F203 P200 F202 79.4(14) . . ?
F201 P200 F202 88.7(16) . . ?
F203 P200 F200 165.3(14) . . ?
F201 P200 F200 91.3(15) . . ?
F202 P200 F200 90.1(12) . . ?
F203 P200 F210 83.9(14) . . ?
F201 P200 F210 156(2) . . ?
F202 P200 F210 104.3(11) . . ?
F200 P200 F210 108.9(15) . . ?
F203 P200 F211 110.4(15) . . ?
F201 P200 F211 94.6(16) . . ?
F202 P200 F211 170.1(16) . . ?
F200 P200 F211 80.5(11) . . ?
F210 P200 F211 76.2(12) . . ?
P200 F203 F201 59.1(12) . . ?
P200 F203 F202 58.8(12) . . ?
F201 F203 F202 75.2(15) . . ?
P200 F202 F203 41.8(9) . . ?
P200 F201 F203 42.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.173
_exptl_crystal_preparation       Luminescent
