# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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 1895178'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F12 N4 P10'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F12 N4 P10'
_chemical_formula_weight         2312.72

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           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.377(1)
_cell_length_b                   20.497(2)
_cell_length_c                   17.822(1)
_cell_angle_alpha                90
_cell_angle_beta                 104.396(2)
_cell_angle_gamma                90
_cell_volume                     5794.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    1.281
_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      100(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            51524
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.51
_reflns_number_total             13256
_reflns_number_gt                10139
_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. 
;

_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)+(0.0944P)²+3.9649P] 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         13256
_refine_ls_number_parameters     673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu 0.747324(16) 0.859651(13) 0.232483(15) 0.03390(6) Uani 1 1 d . . .
Cu2 Cu 0.728566(17) 0.992561(14) 0.178397(15) 0.03766(7) Uani 1 1 d . C .
Cu3 Cu 0.497978(19) 0.910542(15) 0.025037(17) 0.04457(8) Uani 1 1 d . . .
P1 P 0.87372(3) 0.83652(3) 0.21006(3) 0.03326(13) Uani 1 1 d . A .
P2 P 0.84940(4) 0.97294(3) 0.14567(4) 0.03846(14) Uani 1 1 d . . .
P3 P 0.72834(4) 0.88013(3) 0.35161(3) 0.04152(15) Uani 1 1 d . B .
P4 P 0.72070(4) 1.02055(3) 0.29773(4) 0.04036(15) Uani 1 1 d . . .
C1 C 0.94821(16) 0.78808(12) 0.28530(15) 0.0407(13) Uani 0.540(4) 1 d PG A 1
C2 C 1.0082(2) 0.81647(14) 0.34553(18) 0.0625(17) Uani 0.540(4) 1 d PG A 1
H2 H 1.0144 0.8616 0.3480 0.075 Uiso 0.540(4) 1 calc PR A 1
C3 C 1.0590(2) 0.7774(2) 0.40210(19) 0.082(2) Uani 0.540(4) 1 d PG A 1
H3 H 1.0992 0.7964 0.4424 0.099 Uiso 0.540(4) 1 calc PR A 1
C4 C 1.0498(3) 0.71000(19) 0.3984(2) 0.0652(17) Uani 0.540(4) 1 d PG A 1
H4 H 1.0838 0.6839 0.4363 0.078 Uiso 0.540(4) 1 calc PR A 1
C5 C 0.9898(3) 0.68161(13) 0.3382(2) 0.0555(15) Uani 0.540(4) 1 d PG A 1
H5 H 0.9837 0.6365 0.3358 0.067 Uiso 0.540(4) 1 calc PR A 1
C6 C 0.9390(2) 0.72065(13) 0.28164(17) 0.0471(12) Uani 0.540(4) 1 d PG A 1
H6 H 0.8989 0.7017 0.2413 0.057 Uiso 0.540(4) 1 calc PR A 1
C501 C 0.9550(2) 0.79231(18) 0.2768(2) 0.0386(15) Uani 0.460(4) 1 d PG A 2
C502 C 1.0357(2) 0.81690(19) 0.3065(3) 0.076(2) Uani 0.460(4) 1 d PG A 2
H502 H 1.0495 0.8583 0.2923 0.091 Uiso 0.460(4) 1 calc PR A 2
C503 C 1.0958(2) 0.7795(3) 0.3573(3) 0.084(3) Uani 0.460(4) 1 d PG A 2
H503 H 1.1497 0.7960 0.3771 0.101 Uiso 0.460(4) 1 calc PR A 2
C504 C 1.0751(3) 0.7176(3) 0.3785(3) 0.062(2) Uani 0.460(4) 1 d PG A 2
H504 H 1.1153 0.6926 0.4125 0.075 Uiso 0.460(4) 1 calc PR A 2
C505 C 0.9945(3) 0.6930(2) 0.3489(3) 0.117(4) Uani 0.460(4) 1 d PG A 2
H505 H 0.9807 0.6516 0.3630 0.140 Uiso 0.460(4) 1 calc PR A 2
C506 C 0.9344(2) 0.7304(2) 0.2980(3) 0.095(3) Uani 0.460(4) 1 d PG A 2
H506 H 0.8804 0.7139 0.2782 0.114 Uiso 0.460(4) 1 calc PR A 2
C7 C 0.87419(16) 0.79522(11) 0.11998(14) 0.0439(6) Uani 1 1 d . . .
C8 C 0.9450(2) 0.79006(17) 0.0933(2) 0.0959(10) Uani 1 1 d . C .
H8 H 0.9954 0.8081 0.1216 0.115 Uiso 1 1 calc R . .
C9 C 0.9427(3) 0.75803(18) 0.0239(2) 0.1205(11) Uani 1 1 d . . .
H9 H 0.9908 0.7562 0.0051 0.145 Uiso 1 1 calc R C .
C10 C 0.8711(4) 0.7299(2) -0.0157(2) 0.1180(17) Uani 1 1 d . C .
H10 H 0.8697 0.7079 -0.0616 0.142 Uiso 1 1 calc R . .
C11 C 0.8014(3) 0.7332(2) 0.0107(2) 0.1352(16) Uani 1 1 d . . .
H11 H 0.7523 0.7129 -0.0166 0.162 Uiso 1 1 calc R C .
C12 C 0.8020(2) 0.76691(18) 0.07863(19) 0.0819(10) Uani 1 1 d . C .
H12 H 0.7529 0.7700 0.0957 0.098 Uiso 1 1 calc R . .
C13 C 0.92433(15) 0.91558(11) 0.20515(15) 0.0421(6) Uani 1 1 d . A .
H13A H 0.9723 0.9099 0.1830 0.050 Uiso 1 1 calc R . .
H13B H 0.9447 0.9331 0.2570 0.050 Uiso 1 1 calc R . .
C14 C 0.84184(16) 0.94894(11) 0.04578(14) 0.0435(6) Uani 1 1 d . C .
C15 C 0.9128(2) 0.94692(17) 0.01658(19) 0.0689(9) Uani 1 1 d . . .
H15 H 0.9651 0.9577 0.0485 0.083 Uiso 1 1 calc R C .
C16 C 0.9067(2) 0.92900(17) -0.05950(19) 0.0735(9) Uani 1 1 d . C .
H16 H 0.9545 0.9281 -0.0787 0.088 Uiso 1 1 calc R . .
C17 C 0.8298(2) 0.91266(15) -0.10633(17) 0.0638(8) Uani 1 1 d . . .
H17 H 0.8257 0.9001 -0.1573 0.077 Uiso 1 1 calc R C .
C18 C 0.7588(2) 0.91455(19) -0.07906(18) 0.0713(10) Uani 1 1 d . C .
H18 H 0.7067 0.9041 -0.1116 0.086 Uiso 1 1 calc R . .
C19 C 0.76486(19) 0.93239(16) -0.00172(15) 0.0573(8) Uani 1 1 d . . .
H19 H 0.7169 0.9330 0.0173 0.069 Uiso 1 1 calc R C .
C20 C 0.90575(16) 1.05062(12) 0.15537(16) 0.0478(6) Uani 1 1 d . C .
C21 C 0.97651(18) 1.06383(14) 0.21337(17) 0.0565(7) Uani 1 1 d . . .
H21 H 0.9996 1.0315 0.2489 0.068 Uiso 1 1 calc R C .
C22 C 1.0139(2) 1.12534(16) 0.2194(2) 0.0741(9) Uani 1 1 d . C .
H22 H 1.0616 1.1341 0.2589 0.089 Uiso 1 1 calc R . .
C23 C 0.9795(2) 1.17355(15) 0.1661(2) 0.0782(9) Uani 1 1 d . . .
H23 H 1.0044 1.2146 0.1696 0.094 Uiso 1 1 calc R C .
C24 C 0.9087(2) 1.16073(15) 0.1081(2) 0.0767(10) Uani 1 1 d . C .
H24 H 0.8861 1.1931 0.0724 0.092 Uiso 1 1 calc R . .
C25 C 0.8705(2) 1.09971(13) 0.10246(19) 0.0603(8) Uani 1 1 d . . .
H25 H 0.8219 1.0915 0.0638 0.072 Uiso 1 1 calc R C .
C31 C 0.79408(17) 0.82997(11) 0.43183(13) 0.0391(9) Uani 0.688(3) 1 d PG B 1
C32 C 0.7923(2) 0.76304(12) 0.41894(16) 0.100(2) Uani 0.688(3) 1 d PG B 1
H32 H 0.7613 0.7462 0.3720 0.121 Uiso 0.688(3) 1 calc PR B 1
C33 C 0.8368(3) 0.72134(11) 0.4762(2) 0.113(3) Uani 0.688(3) 1 d PG B 1
H33 H 0.8356 0.6766 0.4675 0.136 Uiso 0.688(3) 1 calc PR B 1
C34 C 0.8830(3) 0.74656(16) 0.54629(19) 0.0659(14) Uani 0.688(3) 1 d PG B 1
H34 H 0.9128 0.7187 0.5846 0.079 Uiso 0.688(3) 1 calc PR B 1
C35 C 0.8848(3) 0.81349(17) 0.55918(15) 0.121(3) Uani 0.688(3) 1 d PG B 1
H35 H 0.9158 0.8304 0.6061 0.145 Uiso 0.688(3) 1 calc PR B 1
C36 C 0.8403(2) 0.85519(12) 0.50195(15) 0.110(3) Uani 0.688(3) 1 d PG B 1
H36 H 0.8415 0.9000 0.5106 0.131 Uiso 0.688(3) 1 calc PR B 1
C531 C 0.7659(4) 0.8328(3) 0.4326(2) 0.039(2) Uani 0.312(3) 1 d PG B 2
C532 C 0.8187(5) 0.7822(3) 0.4227(3) 0.056(3) Uani 0.312(3) 1 d PG B 2
H532 H 0.8272 0.7738 0.3739 0.067 Uiso 0.312(3) 1 calc PR B 2
C533 C 0.8588(6) 0.7441(4) 0.4856(4) 0.109(5) Uani 0.312(3) 1 d PG B 2
H533 H 0.8941 0.7102 0.4790 0.131 Uiso 0.312(3) 1 calc PR B 2
C534 C 0.8460(6) 0.7567(4) 0.5585(3) 0.073(4) Uani 0.312(3) 1 d PG B 2
H534 H 0.8728 0.7312 0.6006 0.087 Uiso 0.312(3) 1 calc PR B 2
C536 C 0.7932(6) 0.8073(4) 0.5684(3) 0.090(4) Uani 0.312(3) 1 d PG B 2
H536 H 0.7847 0.8157 0.6172 0.107 Uiso 0.312(3) 1 calc PR B 2
C535 C 0.7531(5) 0.8454(3) 0.5055(3) 0.084(4) Uani 0.312(3) 1 d PG B 2
H535 H 0.7178 0.8792 0.5121 0.101 Uiso 0.312(3) 1 calc PR B 2
C37 C 0.61987(19) 0.87903(14) 0.35971(17) 0.0611(7) Uani 1 1 d . . .
C38 C 0.55770(18) 0.85093(14) 0.3003(2) 0.0634(8) Uani 1 1 d . C .
H38 H 0.5738 0.8305 0.2597 0.076 Uiso 1 1 calc R . .
C39 C 0.4730(2) 0.85242(18) 0.2998(3) 0.0956(12) Uani 1 1 d . . .
H39 H 0.4323 0.8332 0.2601 0.115 Uiso 1 1 calc R C .
C40 C 0.4516(3) 0.8836(2) 0.3608(3) 0.1397(15) Uani 1 1 d . C .
H40 H 0.3951 0.8852 0.3618 0.168 Uiso 1 1 calc R . .
C41 C 0.5095(3) 0.9118(3) 0.4189(4) 0.1569(16) Uani 1 1 d . . .
H41 H 0.4919 0.9328 0.4584 0.188 Uiso 1 1 calc R C .
C42 C 0.5963(3) 0.9099(2) 0.4211(3) 0.1346(13) Uani 1 1 d . C .
H42 H 0.6363 0.9286 0.4618 0.162 Uiso 1 1 calc R . .
C43 C 0.76317(18) 0.96371(12) 0.37711(13) 0.0465(6) Uani 1 1 d . B .
H43A H 0.8243 0.9653 0.3898 0.056 Uiso 1 1 calc R . .
H43B H 0.7450 0.9770 0.4226 0.056 Uiso 1 1 calc R . .
C44 C 0.61635(18) 1.04248(13) 0.30789(18) 0.0560(7) Uani 1 1 d . C .
C45 C 0.54606(19) 1.01674(14) 0.2556(2) 0.0597(8) Uani 1 1 d . . .
H45 H 0.5530 0.9903 0.2152 0.072 Uiso 1 1 calc R C .
C46 C 0.4655(2) 1.03060(18) 0.2636(3) 0.0859(12) Uani 1 1 d . C .
H46 H 0.4183 1.0132 0.2291 0.103 Uiso 1 1 calc R . .
C47 C 0.4563(3) 1.0704(2) 0.3234(3) 0.1228(16) Uani 1 1 d . . .
H47 H 0.4027 1.0790 0.3299 0.147 Uiso 1 1 calc R C .
C48 C 0.5255(3) 1.0973(2) 0.3734(3) 0.1163(14) Uani 1 1 d . C .
H48 H 0.5181 1.1251 0.4124 0.140 Uiso 1 1 calc R . .
C49 C 0.6054(3) 1.08395(17) 0.3668(2) 0.0862(11) Uani 1 1 d . . .
H49 H 0.6518 1.1023 0.4012 0.103 Uiso 1 1 calc R C .
C50 C 0.78407(19) 1.09403(12) 0.32381(17) 0.0539(8) Uani 1 1 d . C .
C51 C 0.8367(3) 1.10377(18) 0.3966(3) 0.1096(16) Uani 1 1 d . . .
H51 H 0.8368 1.0747 0.4367 0.131 Uiso 1 1 calc R C .
C52 C 0.8903(3) 1.1587(2) 0.4089(3) 0.150(2) Uani 1 1 d . C .
H52 H 0.9286 1.1642 0.4567 0.179 Uiso 1 1 calc R . .
C53 C 0.8872(3) 1.20342(16) 0.3525(3) 0.1024(17) Uani 1 1 d . . .
H53 H 0.9230 1.2393 0.3618 0.123 Uiso 1 1 calc R C .
C54 C 0.83264(19) 1.19607(14) 0.2832(2) 0.0696(9) Uani 1 1 d . C .
H54 H 0.8284 1.2281 0.2455 0.084 Uiso 1 1 calc R . .
C55 C 0.78228(17) 1.14056(12) 0.26788(18) 0.0520(7) Uani 1 1 d . . .
H55 H 0.7467 1.1348 0.2188 0.062 Uiso 1 1 calc R C .
F1 F 0.8335(3) 0.9615(2) 0.6275(4) 0.279(2) Uani 1 1 d . . .
F2 F 0.7412(2) 1.0027(2) 0.6862(2) 0.1648(14) Uani 1 1 d . . .
F3 F 0.7553(2) 1.09555(16) 0.6415(2) 0.1428(13) Uani 1 1 d . . .
F4 F 0.8427(3) 1.0578(4) 0.5768(2) 0.292(3) Uani 1 1 d . . .
F5 F 0.86833(16) 1.04612(17) 0.70297(19) 0.1291(11) Uani 1 1 d . . .
F6 F 0.7218(3) 1.0090(3) 0.5626(2) 0.217(2) Uani 1 1 d . . .
P100 P 0.79366(7) 1.02775(6) 0.63259(6) 0.0894(3) Uani 1 1 d . . .
C100 C 0.5837(3) 0.8815(2) 0.1060(3) 0.0347(11) Uiso 0.475(7) 1 d P C 1
N100 N 0.6468(3) 0.8705(2) 0.1489(3) 0.0380(10) Uiso 0.475(7) 1 d P C 1
N101 N 0.5943(2) 0.88273(19) 0.0947(2) 0.0313(9) Uiso 0.525(7) 1 d P C 2
C101 C 0.6533(3) 0.8729(3) 0.1443(3) 0.0354(12) Uiso 0.525(7) 1 d P C 2
C200 C 0.5882(2) 1.05686(18) 0.0518(2) 0.0376(8) Uiso 0.721(7) 1 d P . 1
N200 N 0.6468(2) 1.03602(15) 0.09620(17) 0.0396(7) Uiso 0.721(7) 1 d P C 1
N201 N 0.5979(5) 1.0601(4) 0.0453(4) 0.0316(18) Uiso 0.279(7) 1 d P . 2
C201 C 0.6351(6) 1.0325(5) 0.1010(5) 0.033(2) Uiso 0.279(7) 1 d P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C101 1.927(5) . ?
Cu1 N100 1.938(4) . ?
Cu1 P1 2.2540(9) . ?
Cu1 P3 2.2603(9) . ?
Cu1 Cu2 2.8806(7) . ?
Cu2 C201 1.967(9) . ?
Cu2 N200 1.938(3) . ?
Cu2 P2 2.2343(9) . ?
Cu2 P4 2.2372(9) . ?
Cu3 C200 1.831(3) 3_675 ?
Cu3 N101 1.838(4) . ?
Cu3 C100 1.844(5) . ?
Cu3 N201 1.850(7) 3_675 ?
P1 C501 1.795(3) . ?
P1 C7 1.817(3) . ?
P1 C13 1.832(2) . ?
P1 C1 1.860(2) . ?
P2 C14 1.821(3) . ?
P2 C20 1.827(3) . ?
P2 C13 1.834(2) . ?
P3 C531 1.721(4) . ?
P3 C37 1.818(3) . ?
P3 C43 1.827(3) . ?
P3 C31 1.869(2) . ?
P4 C44 1.819(3) . ?
P4 C50 1.823(3) . ?
P4 C43 1.831(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C502 C503 1.3900 . ?
C503 C504 1.3900 . ?
C504 C505 1.3900 . ?
C505 C506 1.3900 . ?
C7 C12 1.358(4) . ?
C7 C8 1.363(4) . ?
C8 C9 1.392(5) . ?
C9 C10 1.340(7) . ?
C10 C11 1.338(7) . ?
C11 C12 1.392(5) . ?
C14 C19 1.375(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.368(5) . ?
C17 C18 1.366(5) . ?
C18 C19 1.405(4) . ?
C20 C21 1.375(4) . ?
C20 C25 1.401(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.391(4) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C531 C532 1.3900 . ?
C531 C535 1.3900 . ?
C532 C533 1.3900 . ?
C533 C534 1.3900 . ?
C534 C536 1.3900 . ?
C536 C535 1.3900 . ?
C37 C38 1.397(4) . ?
C37 C42 1.399(5) . ?
C38 C39 1.386(5) . ?
C39 C40 1.378(7) . ?
C40 C41 1.349(8) . ?
C41 C42 1.413(7) . ?
C44 C45 1.393(4) . ?
C44 C49 1.397(4) . ?
C45 C46 1.392(5) . ?
C46 C47 1.379(6) . ?
C47 C48 1.371(6) . ?
C48 C49 1.370(6) . ?
C50 C55 1.375(4) . ?
C50 C51 1.382(5) . ?
C51 C52 1.410(6) . ?
C52 C53 1.352(7) . ?
C53 C54 1.341(6) . ?
C54 C55 1.392(4) . ?
F1 P100 1.519(4) . ?
F2 P100 1.525(4) . ?
F3 P100 1.549(4) . ?
F4 P100 1.551(5) . ?
F5 P100 1.565(3) . ?
F6 P100 1.535(4) . ?
C100 N100 1.145(7) . ?
N101 C101 1.153(6) . ?
C200 N200 1.164(4) . ?
C200 Cu3 1.831(3) 3_675 ?
N201 C201 1.173(12) . ?
N201 Cu3 1.850(7) 3_675 ?

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
C101 Cu1 N100 4.7(3) . . ?
C101 Cu1 P1 117.92(18) . . ?
N100 Cu1 P1 121.98(16) . . ?
C101 Cu1 P3 118.11(18) . . ?
N100 Cu1 P3 114.31(16) . . ?
P1 Cu1 P3 123.54(2) . . ?
C101 Cu1 Cu2 66.21(17) . . ?
N100 Cu1 Cu2 68.60(14) . . ?
P1 Cu1 Cu2 99.545(19) . . ?
P3 Cu1 Cu2 96.35(2) . . ?
C201 Cu2 N200 7.0(3) . . ?
C201 Cu2 P2 118.5(3) . . ?
N200 Cu2 P2 112.05(11) . . ?
C201 Cu2 P4 110.0(3) . . ?
N200 Cu2 P4 114.11(10) . . ?
P2 Cu2 P4 123.95(3) . . ?
C201 Cu2 Cu1 128.9(3) . . ?
N200 Cu2 Cu1 133.14(9) . . ?
P2 Cu2 Cu1 83.652(19) . . ?
P4 Cu2 Cu1 87.19(2) . . ?
C200 Cu3 N101 172.10(19) 3_675 . ?
C200 Cu3 C100 176.8(2) 3_675 . ?
N101 Cu3 C100 9.3(2) . . ?
C200 Cu3 N201 7.1(3) 3_675 3_675 ?
N101 Cu3 N201 179.0(3) . 3_675 ?
C100 Cu3 N201 171.3(3) . 3_675 ?
C501 P1 C7 100.67(15) . . ?
C501 P1 C13 102.03(14) . . ?
C7 P1 C13 105.58(12) . . ?
C501 P1 C1 6.79(17) . . ?
C7 P1 C1 104.01(12) . . ?
C13 P1 C1 106.45(11) . . ?
C501 P1 Cu1 123.44(14) . . ?
C7 P1 Cu1 117.42(9) . . ?
C13 P1 Cu1 105.59(8) . . ?
C1 P1 Cu1 116.82(10) . . ?
C14 P2 C20 103.76(12) . . ?
C14 P2 C13 105.36(12) . . ?
C20 P2 C13 104.73(11) . . ?
C14 P2 Cu2 117.03(8) . . ?
C20 P2 Cu2 106.13(9) . . ?
C13 P2 Cu2 118.24(9) . . ?
C531 P3 C37 94.5(2) . . ?
C531 P3 C43 107.20(19) . . ?
C37 P3 C43 104.05(13) . . ?
C531 P3 C31 14.2(2) . . ?
C37 P3 C31 108.71(14) . . ?
C43 P3 C31 103.92(11) . . ?
C531 P3 Cu1 125.39(18) . . ?
C37 P3 Cu1 115.95(10) . . ?
C43 P3 Cu1 107.48(9) . . ?
C31 P3 Cu1 115.38(9) . . ?
C44 P4 C50 105.07(13) . . ?
C44 P4 C43 105.43(14) . . ?
C50 P4 C43 104.23(12) . . ?
C44 P4 Cu2 115.83(10) . . ?
C50 P4 Cu2 106.89(11) . . ?
C43 P4 Cu2 118.08(9) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 122.99(14) . . ?
C6 C1 P1 116.93(14) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C502 C501 C506 120.0 . . ?
C502 C501 P1 123.2(2) . . ?
C506 C501 P1 116.8(2) . . ?
C503 C502 C501 120.0 . . ?
C502 C503 C504 120.0 . . ?
C503 C504 C505 120.0 . . ?
C504 C505 C506 120.0 . . ?
C505 C506 C501 120.0 . . ?
C12 C7 C8 118.6(3) . . ?
C12 C7 P1 119.0(2) . . ?
C8 C7 P1 122.4(2) . . ?
C7 C8 C9 120.6(3) . . ?
C10 C9 C8 119.9(4) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 C12 120.6(4) . . ?
C7 C12 C11 120.1(4) . . ?
P1 C13 P2 110.42(12) . . ?
C19 C14 C15 119.1(3) . . ?
C19 C14 P2 119.8(2) . . ?
C15 C14 P2 121.0(2) . . ?
C16 C15 C14 120.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 119.8(3) . . ?
C14 C19 C18 119.9(3) . . ?
C21 C20 C25 119.6(2) . . ?
C21 C20 P2 123.7(2) . . ?
C25 C20 P2 116.6(2) . . ?
C20 C21 C22 120.5(3) . . ?
C23 C22 C21 119.6(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 120.5(3) . . ?
C24 C25 C20 119.6(3) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P3 115.59(13) . . ?
C36 C31 P3 124.37(13) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C532 C531 C535 120.0 . . ?
C532 C531 P3 114.7(3) . . ?
C535 C531 P3 125.0(3) . . ?
C533 C532 C531 120.0 . . ?
C532 C533 C534 120.0 . . ?
C536 C534 C533 120.0 . . ?
C534 C536 C535 120.0 . . ?
C536 C535 C531 120.0 . . ?
C38 C37 C42 119.2(3) . . ?
C38 C37 P3 119.2(2) . . ?
C42 C37 P3 121.4(3) . . ?
C39 C38 C37 122.4(3) . . ?
C40 C39 C38 117.1(4) . . ?
C41 C40 C39 122.4(4) . . ?
C40 C41 C42 121.3(5) . . ?
C37 C42 C41 117.5(4) . . ?
P3 C43 P4 111.67(12) . . ?
C45 C44 C49 119.6(3) . . ?
C45 C44 P4 118.7(2) . . ?
C49 C44 P4 121.7(2) . . ?
C46 C45 C44 120.0(3) . . ?
C47 C46 C45 119.3(4) . . ?
C48 C47 C46 120.6(4) . . ?
C49 C48 C47 121.1(4) . . ?
C48 C49 C44 119.4(3) . . ?
C55 C50 C51 118.4(3) . . ?
C55 C50 P4 118.7(2) . . ?
C51 C50 P4 122.8(2) . . ?
C50 C51 C52 118.7(4) . . ?
C53 C52 C51 121.3(4) . . ?
C54 C53 C52 120.1(4) . . ?
C53 C54 C55 120.0(3) . . ?
C50 C55 C54 121.3(3) . . ?
F1 P100 F2 93.1(3) . . ?
F1 P100 F6 88.9(3) . . ?
F2 P100 F6 89.2(2) . . ?
F1 P100 F3 177.5(3) . . ?
F2 P100 F3 86.1(2) . . ?
F6 P100 F3 93.4(2) . . ?
F1 P100 F4 91.0(4) . . ?
F2 P100 F4 175.7(3) . . ?
F6 P100 F4 89.6(3) . . ?
F3 P100 F4 89.8(3) . . ?
F1 P100 F5 90.1(2) . . ?
F2 P100 F5 91.65(19) . . ?
F6 P100 F5 178.7(3) . . ?
F3 P100 F5 87.56(19) . . ?
F4 P100 F5 89.6(2) . . ?
N100 C100 Cu3 166.3(5) . . ?
C100 N100 Cu1 171.4(5) . . ?
C101 N101 Cu3 170.4(4) . . ?
N101 C101 Cu1 175.6(5) . . ?
N200 C200 Cu3 174.4(4) . 3_675 ?
C200 N200 Cu2 168.9(3) . . ?
C201 N201 Cu3 154.9(8) . 3_675 ?
N201 C201 Cu2 160.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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 1895185'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C266 H220 Cl0 Cu11 F18 N16 P23 Pt4'
_chemical_formula_sum            'C266 H220 Cl0 Cu11 F18 N16 P23 Pt4'
_chemical_formula_weight         6174.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-31c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, -z+1/2'
'-x+y, -x, z'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'y, x, z-1/2'
'x-y, x, -z'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'

_cell_length_a                   51.162(3)
_cell_length_b                   51.162
_cell_length_c                   26.3704(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     59777(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      21.82

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18396
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_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            325355
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.96
_diffrn_reflns_theta_max         27.72
_reflns_number_total             46598
_reflns_number_gt                28111
_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. 
;

_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)+(0.0682P)²+0.0000P] 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         46598
_refine_ls_number_parameters     1453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.004
_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
Pt2 Pt 0.871737(5) 0.310272(5) 0.730699(8) 0.02566(6) Uani 1 1 d . . .
Pt3 Pt 0.777753(5) 0.204786(5) 0.626527(9) 0.03075(6) Uani 1 1 d . . .
Cu1 Cu 0.871187(16) 0.252470(16) 0.73416(3) 0.03338(17) Uani 1 1 d . A .
Cu2 Cu 0.846450(16) 0.302858(16) 0.54716(3) 0.03254(17) Uani 1 1 d . C .
Cu3 Cu 0.790729(18) 0.278669(18) 0.48054(3) 0.0468(2) Uani 1 1 d . . .
Cu4 Cu 0.691497(17) 0.184249(17) 0.48971(3) 0.0452(2) Uani 1 1 d . . .
Cu5 Cu 0.860627(15) 0.328555(15) 0.91636(2) 0.02974(16) Uani 1 1 d . B .
Cu6 Cu 0.765974(14) 0.234026(14) 0.7500 0.0481(3) Uani 1 2 d S . .
P1 P 0.92274(3) 0.33472(3) 0.72067(5) 0.0282(3) Uani 1 1 d . . .
P2 P 0.91778(3) 0.27311(4) 0.70756(6) 0.0344(4) Uani 1 1 d . . .
P3 P 0.87244(4) 0.29840(4) 0.48254(6) 0.0363(4) Uani 1 1 d . . .
P4 P 0.82183(4) 0.29074(4) 0.41483(6) 0.0380(4) Uani 1 1 d . C .
P5 P 0.84704(3) 0.34757(3) 0.54708(6) 0.0319(3) Uani 1 1 d . . .
P6 P 0.78262(4) 0.31447(4) 0.51248(6) 0.0357(4) Uani 1 1 d . C .
P7 P 0.85318(4) 0.30700(4) 1.05119(6) 0.0353(4) Uani 1 1 d . . .
P8 P 0.89813(3) 0.33555(3) 0.96785(6) 0.0308(3) Uani 1 1 d . . .
P9 P 0.81265(4) 0.34974(4) 0.99967(6) 0.0377(4) Uani 1 1 d . . .
P10 P 0.03763(5) 0.37184(7) 0.64472(9) 0.0751(7) Uani 1 1 d . . .
P20 P 0.89190(6) 0.44595(3) 0.2500 0.0546(7) Uani 1 2 d S . .
P50 P 0.85150(3) 0.36663(3) 0.90596(6) 0.0322(3) Uani 1 1 d . . .
C801 C 0.82685(13) 0.28575(13) 0.7370(2) 0.0312(13) Uani 1 1 d . . .
N2 N 0.87204(11) 0.32368(11) 0.84544(18) 0.0344(11) Uani 1 1 d . . .
N3 N 0.86469(11) 0.30220(11) 0.61421(18) 0.0357(12) Uani 1 1 d . . .
N4 N 0.80631(12) 0.26121(12) 0.5565(2) 0.0461(14) Uani 1 1 d . . .
N5 N 0.82303(11) 0.28688(11) 0.91880(19) 0.0352(12) Uani 1 1 d . . .
N6 N 0.83845(11) 0.23092(11) 0.68390(18) 0.0336(11) Uani 1 1 d . . .
N8 N 0.84884(11) 0.24334(10) 0.79847(19) 0.0343(12) Uani 1 1 d . . .
C1 C 0.93685(13) 0.36951(13) 0.6855(2) 0.0330(14) Uani 1 1 d . . .
C2 C 0.92210(14) 0.38537(14) 0.6901(2) 0.0426(16) Uani 1 1 d . . .
H2 H 0.9043 0.3773 0.7087 0.051 Uiso 1 1 calc R . .
C3 C 0.93341(16) 0.41334(16) 0.6673(3) 0.0528(18) Uani 1 1 d . . .
H3 H 0.9236 0.4244 0.6710 0.063 Uiso 1 1 calc R . .
C4 C 0.95979(16) 0.42471(16) 0.6387(3) 0.058(2) Uani 1 1 d . . .
H4 H 0.9678 0.4435 0.6230 0.070 Uiso 1 1 calc R . .
C5 C 0.97362(16) 0.40823(16) 0.6339(3) 0.0506(18) Uani 1 1 d . . .
H5 H 0.9912 0.4159 0.6146 0.061 Uiso 1 1 calc R . .
C6 C 0.96276(14) 0.38099(14) 0.6562(2) 0.0419(16) Uani 1 1 d . . .
H6 H 0.9726 0.3700 0.6519 0.050 Uiso 1 1 calc R . .
C7 C 0.94658(13) 0.34403(14) 0.7757(2) 0.0348(14) Uani 1 1 d . . .
C8 C 0.93792(14) 0.32323(15) 0.8159(2) 0.0385(15) Uani 1 1 d . . .
H8 H 0.9187 0.3064 0.8161 0.046 Uiso 1 1 calc R . .
C9 C 0.95724(14) 0.32738(15) 0.8543(2) 0.0406(15) Uani 1 1 d . . .
H9 H 0.9512 0.3135 0.8808 0.049 Uiso 1 1 calc R . .
C10 C 0.98593(16) 0.35224(18) 0.8539(3) 0.0544(19) Uani 1 1 d . . .
H10 H 0.9993 0.3550 0.8800 0.065 Uiso 1 1 calc R . .
C11 C 0.99478(15) 0.37295(18) 0.8153(3) 0.057(2) Uani 1 1 d . . .
H11 H 1.0141 0.3898 0.8155 0.068 Uiso 1 1 calc R . .
C12 C 0.97515(13) 0.36891(15) 0.7762(2) 0.0424(16) Uani 1 1 d . . .
H12 H 0.9812 0.3830 0.7502 0.051 Uiso 1 1 calc R . .
C13 C 0.93295(12) 0.31157(13) 0.6835(2) 0.0299(13) Uani 1 1 d . A .
H13A H 0.9548 0.3212 0.6823 0.036 Uiso 1 1 calc R . .
H13B H 0.9258 0.3105 0.6491 0.036 Uiso 1 1 calc R . .
C14 C 0.94568(13) 0.27528(14) 0.7515(2) 0.0359(14) Uani 1 1 d . A .
C15 C 0.93538(18) 0.25554(18) 0.7917(3) 0.0560(19) Uani 1 1 d . . .
H15 H 0.9148 0.2425 0.7960 0.067 Uiso 1 1 calc R A .
C16 C 0.9558(2) 0.2551(2) 0.8261(3) 0.071(2) Uani 1 1 d . A .
H16 H 0.9487 0.2414 0.8529 0.085 Uiso 1 1 calc R . .
C17 C 0.9858(2) 0.2744(2) 0.8211(3) 0.076(3) Uani 1 1 d . . .
H17 H 0.9992 0.2736 0.8441 0.092 Uiso 1 1 calc R A .
C18 C 0.99646(19) 0.2950(2) 0.7821(3) 0.071(2) Uani 1 1 d . A .
H18 H 1.0170 0.3089 0.7792 0.085 Uiso 1 1 calc R . .
C19 C 0.97592(9) 0.29462(10) 0.74729(15) 0.0516(19) Uani 1 1 d . . .
H19 H 0.9831 0.3080 0.7202 0.062 Uiso 1 1 calc R A .
C20 C 0.92447(9) 0.25678(10) 0.65049(15) 0.059(4) Uiso 0.781(8) 1 d PR A 1
C21 C 0.90130(9) 0.22914(10) 0.63336(15) 0.094(4) Uiso 0.781(8) 1 d PR A 1
H21 H 0.8828 0.2199 0.6499 0.113 Uiso 0.781(8) 1 d PR A 1
C22 C 0.90583(9) 0.21537(10) 0.59151(15) 0.101(5) Uiso 0.781(8) 1 d PR A 1
H22 H 0.8903 0.1969 0.5800 0.122 Uiso 0.781(8) 1 d PR A 1
C23 C 0.93354(9) 0.22923(10) 0.56677(15) 0.126(7) Uiso 0.781(8) 1 d PR A 1
H23 H 0.9366 0.2200 0.5388 0.151 Uiso 0.781(8) 1 d PR A 1
C24 C 0.95671(9) 0.25686(10) 0.58390(15) 0.106(5) Uiso 0.781(8) 1 d PR A 1
H24 H 0.9752 0.2661 0.5674 0.128 Uiso 0.781(8) 1 d PR A 1
C25 C 0.95218(9) 0.27063(10) 0.62576(15) 0.086(4) Uiso 0.781(8) 1 d PR A 1
H25 H 0.9677 0.2891 0.6372 0.104 Uiso 0.781(8) 1 calc PR A 1
C520 C 0.92257(9) 0.25267(10) 0.65539(15) 0.015(7) Uiso 0.219(8) 1 d PR A 2
C521 C 0.90833(9) 0.25143(10) 0.60983(15) 0.030(6) Uiso 0.219(8) 1 d PR A 2
H521 H 0.8964 0.2603 0.6072 0.036 Uiso 0.219(8) 1 calc PR A 2
C522 C 0.91196(9) 0.23689(10) 0.56818(15) 0.055(9) Uiso 0.219(8) 1 d PR A 2
H522 H 0.9024 0.2361 0.5377 0.066 Uiso 0.219(8) 1 d PR A 2
C523 C 0.92984(9) 0.22359(10) 0.57209(15) 0.031(8) Uiso 0.219(8) 1 d PR A 2
H523 H 0.9323 0.2139 0.5442 0.037 Uiso 0.219(8) 1 d PR A 2
C524 C 0.94408(9) 0.22483(10) 0.61765(15) 0.085(13) Uiso 0.219(8) 1 d PR A 2
H524 H 0.9560 0.2159 0.6203 0.102 Uiso 0.219(8) 1 d PR A 2
C525 C 0.94045(9) 0.23937(10) 0.65930(15) 0.040(8) Uiso 0.219(8) 1 d PR A 2
H525 H 0.9500 0.2402 0.6898 0.048 Uiso 0.219(8) 1 d PR A 2
C31 C 0.91289(14) 0.32217(15) 0.4852(2) 0.0422(16) Uani 1 1 d . C .
C32 C 0.92708(16) 0.31881(18) 0.5289(3) 0.059(2) Uani 1 1 d . . .
H32 H 0.9155 0.3046 0.5534 0.071 Uiso 1 1 calc R C .
C33 C 0.95802(18) 0.3366(2) 0.5355(3) 0.076(3) Uani 1 1 d . C .
H33 H 0.9672 0.3344 0.5644 0.091 Uiso 1 1 calc R . .
C34 C 0.97508(17) 0.3577(2) 0.4990(4) 0.068(2) Uani 1 1 d . . .
H34 H 0.9958 0.3700 0.5033 0.082 Uiso 1 1 calc R C .
C35 C 0.96154(17) 0.36006(18) 0.4577(3) 0.066(2) Uani 1 1 d . C .
H35 H 0.9734 0.3739 0.4330 0.080 Uiso 1 1 calc R . .
C36 C 0.93018(15) 0.34281(15) 0.4496(3) 0.0490(17) Uani 1 1 d . . .
H36 H 0.9215 0.3455 0.4205 0.059 Uiso 1 1 calc R C .
C37 C 0.86822(14) 0.26193(14) 0.4674(3) 0.0443(16) Uani 1 1 d . C .
C38 C 0.85756(17) 0.24033(17) 0.5047(3) 0.065(2) Uani 1 1 d . . .
H38 H 0.8519 0.2438 0.5364 0.078 Uiso 1 1 calc R C .
C39 C 0.8555(2) 0.2120(2) 0.4920(6) 0.111(4) Uani 1 1 d . C .
H39 H 0.8488 0.1968 0.5163 0.134 Uiso 1 1 calc R . .
C40 C 0.8631(3) 0.2070(3) 0.4461(6) 0.108(4) Uani 1 1 d . . .
H40 H 0.8610 0.1883 0.4384 0.130 Uiso 1 1 calc R C .
C41 C 0.8732(2) 0.2279(3) 0.4129(5) 0.093(3) Uani 1 1 d . C .
H41 H 0.8793 0.2244 0.3816 0.111 Uiso 1 1 calc R . .
C42 C 0.87525(18) 0.25546(19) 0.4217(3) 0.062(2) Uani 1 1 d . . .
H42 H 0.8816 0.2697 0.3958 0.075 Uiso 1 1 calc R C .
C43 C 0.86250(13) 0.31054(14) 0.4252(2) 0.0373(15) Uani 1 1 d . C .
H43A H 0.8722 0.3070 0.3966 0.045 Uiso 1 1 calc R . .
H43B H 0.8699 0.3321 0.4272 0.045 Uiso 1 1 calc R . .
C44 C 0.81575(15) 0.25879(14) 0.3765(2) 0.0405(15) Uani 1 1 d . . .
C45 C 0.80038(15) 0.23018(15) 0.3972(2) 0.0441(16) Uani 1 1 d . C .
H45 H 0.7929 0.2278 0.4301 0.053 Uiso 1 1 calc R . .
C46 C 0.79584(16) 0.20532(15) 0.3708(3) 0.0520(18) Uani 1 1 d . . .
H46 H 0.7849 0.1861 0.3846 0.062 Uiso 1 1 calc R C .
C47 C 0.8084(2) 0.2099(2) 0.3216(3) 0.078(3) Uani 1 1 d . C .
H47 H 0.8058 0.1934 0.3027 0.093 Uiso 1 1 calc R . .
C48 C 0.8244(2) 0.2382(2) 0.3016(3) 0.086(3) Uani 1 1 d . . .
H48 H 0.8334 0.2411 0.2698 0.103 Uiso 1 1 calc R C .
C49 C 0.8271(2) 0.26245(17) 0.3285(3) 0.067(2) Uani 1 1 d . C .
H49 H 0.8369 0.2816 0.3140 0.080 Uiso 1 1 calc R . .
C50 C 0.81714(17) 0.31497(15) 0.3703(2) 0.0460(17) Uani 1 1 d . . .
C51 C 0.7894(2) 0.3058(2) 0.3515(4) 0.095(3) Uani 1 1 d . C .
H51 H 0.7731 0.2878 0.3630 0.114 Uiso 1 1 calc R . .
C52 C 0.7848(3) 0.3225(3) 0.3159(5) 0.107(4) Uani 1 1 d . . .
H52 H 0.7660 0.3146 0.3006 0.128 Uiso 1 1 calc R C .
C53 C 0.8064(3) 0.3495(3) 0.3028(4) 0.085(3) Uani 1 1 d . C .
H53 H 0.8024 0.3610 0.2801 0.102 Uiso 1 1 calc R . .
C54 C 0.8332(2) 0.3600(2) 0.3218(3) 0.074(3) Uani 1 1 d . . .
H54 H 0.8485 0.3792 0.3126 0.089 Uiso 1 1 calc R C .
C55 C 0.83951(19) 0.34300(17) 0.3556(3) 0.060(2) Uani 1 1 d . C .
H55 H 0.8590 0.3507 0.3683 0.073 Uiso 1 1 calc R . .
C61 C 0.88123(13) 0.37756(13) 0.5173(2) 0.0394(15) Uani 1 1 d . C .
C62 C 0.88146(18) 0.3943(2) 0.4759(4) 0.083(3) Uani 1 1 d . . .
H62 H 0.8634 0.3914 0.4625 0.100 Uiso 1 1 calc R C .
C63 C 0.9078(2) 0.4147(2) 0.4553(5) 0.111(4) Uani 1 1 d . C .
H63 H 0.9073 0.4255 0.4274 0.133 Uiso 1 1 calc R . .
C64 C 0.9338(2) 0.4201(2) 0.4719(4) 0.095(3) Uani 1 1 d . . .
H64 H 0.9515 0.4338 0.4554 0.114 Uiso 1 1 calc R C .
C65 C 0.93462(16) 0.40489(19) 0.5149(3) 0.069(2) Uani 1 1 d . C .
H65 H 0.9530 0.4095 0.5293 0.083 Uiso 1 1 calc R . .
C66 C 0.90805(15) 0.38303(15) 0.5362(3) 0.0481(17) Uani 1 1 d . . .
H66 H 0.9086 0.3720 0.5638 0.058 Uiso 1 1 calc R C .
C67 C 0.84707(12) 0.36254(13) 0.6083(2) 0.0317(13) Uani 1 1 d . C .
C68 C 0.86120(13) 0.39322(14) 0.6187(2) 0.0392(15) Uani 1 1 d . . .
H68 H 0.8715 0.4069 0.5928 0.047 Uiso 1 1 calc R C .
C69 C 0.86041(14) 0.40405(15) 0.6665(3) 0.0433(16) Uani 1 1 d . C .
H69 H 0.8701 0.4247 0.6728 0.052 Uiso 1 1 calc R . .
C70 C 0.84515(16) 0.38378(17) 0.7043(3) 0.0481(18) Uani 1 1 d . . .
H70 H 0.8441 0.3908 0.7364 0.058 Uiso 1 1 calc R C .
C71 C 0.83124(15) 0.35311(16) 0.6956(2) 0.0425(16) Uani 1 1 d . C .
H71 H 0.8211 0.3394 0.7216 0.051 Uiso 1 1 calc R . .
C72 C 0.83267(13) 0.34312(14) 0.6480(2) 0.0374(14) Uani 1 1 d . . .
H72 H 0.8236 0.3225 0.6423 0.045 Uiso 1 1 calc R C .
C73 C 0.81707(13) 0.35053(13) 0.5147(2) 0.0359(14) Uani 1 1 d . C .
H73A H 0.8134 0.3650 0.5323 0.043 Uiso 1 1 calc R . .
H73B H 0.8235 0.3578 0.4804 0.043 Uiso 1 1 calc R . .
C74 C 0.76731(12) 0.30884(14) 0.5757(2) 0.0344(14) Uani 1 1 d . . .
C75 C 0.75894(13) 0.28208(17) 0.5997(2) 0.0464(17) Uani 1 1 d . C .
H75 H 0.7608 0.2671 0.5829 0.056 Uiso 1 1 calc R . .
C76 C 0.74791(16) 0.2771(2) 0.6481(3) 0.061(2) Uani 1 1 d . . .
H76 H 0.7426 0.2588 0.6638 0.073 Uiso 1 1 calc R C .
C77 C 0.74452(17) 0.2984(2) 0.6740(3) 0.070(3) Uani 1 1 d . C .
H77 H 0.7371 0.2947 0.7070 0.084 Uiso 1 1 calc R . .
C78 C 0.75194(16) 0.3249(2) 0.6513(3) 0.066(2) Uani 1 1 d . . .
H78 H 0.7494 0.3394 0.6683 0.080 Uiso 1 1 calc R C .
C79 C 0.76391(14) 0.33046(16) 0.6003(2) 0.0492(18) Uani 1 1 d . C .
H79 H 0.7693 0.3487 0.5843 0.059 Uiso 1 1 calc R . .
C80 C 0.75733(14) 0.32198(14) 0.4749(2) 0.0367(14) Uani 1 1 d . . .
C81 C 0.72705(16) 0.3026(2) 0.4795(3) 0.077(3) Uani 1 1 d . C .
H81 H 0.7198 0.2867 0.5026 0.092 Uiso 1 1 calc R . .
C82 C 0.7071(2) 0.3068(3) 0.4495(3) 0.103(4) Uani 1 1 d . . .
H82 H 0.6865 0.2935 0.4523 0.123 Uiso 1 1 calc R C .
C83 C 0.7173(2) 0.3299(2) 0.4164(3) 0.076(3) Uani 1 1 d . C .
H83 H 0.7038 0.3328 0.3973 0.092 Uiso 1 1 calc R . .
C84 C 0.7470(2) 0.34849(18) 0.4111(3) 0.064(2) Uani 1 1 d . . .
H84 H 0.7540 0.3643 0.3880 0.077 Uiso 1 1 calc R C .
C85 C 0.76695(16) 0.34455(15) 0.4392(2) 0.0458(17) Uani 1 1 d . C .
H85 H 0.7875 0.3573 0.4343 0.055 Uiso 1 1 calc R . .
C91 C 0.8537(2) 0.31478(19) 1.1190(2) 0.045(4) Uiso 0.630(9) 1 d PG B 1
C92 C 0.8511(2) 0.29343(17) 1.1543(3) 0.089(5) Uiso 0.630(9) 1 d PG B 1
H92 H 0.8504 0.2758 1.1435 0.107 Uiso 0.630(9) 1 calc PR B 1
C93 C 0.8494(2) 0.2984(2) 1.2057(3) 0.097(5) Uiso 0.630(9) 1 d PG B 1
H93 H 0.8477 0.2841 1.2293 0.116 Uiso 0.630(9) 1 calc PR B 1
C94 C 0.8504(2) 0.3248(2) 1.2218(2) 0.072(4) Uiso 0.630(9) 1 d PG B 1
H94 H 0.8493 0.3281 1.2562 0.086 Uiso 0.630(9) 1 calc PR B 1
C95 C 0.85300(19) 0.34611(16) 1.1865(3) 0.057(3) Uiso 0.630(9) 1 d PG B 1
H95 H 0.8537 0.3637 1.1973 0.068 Uiso 0.630(9) 1 calc PR B 1
C96 C 0.85463(19) 0.34112(16) 1.1351(3) 0.044(3) Uiso 0.630(9) 1 d PG B 1
H96 H 0.8564 0.3554 1.1115 0.052 Uiso 0.630(9) 1 calc PR B 1
C591 C 0.8468(3) 0.3088(3) 1.1170(3) 0.032(5) Uiso 0.370(9) 1 d PG B 2
C592 C 0.8229(3) 0.2839(2) 1.1402(5) 0.052(5) Uiso 0.370(9) 1 d PG B 2
H592 H 0.8114 0.2662 1.1219 0.063 Uiso 0.370(9) 1 calc PR B 2
C593 C 0.8161(3) 0.2855(2) 1.1908(5) 0.080(8) Uiso 0.370(9) 1 d PG B 2
H593 H 0.8001 0.2688 1.2063 0.097 Uiso 0.370(9) 1 calc PR B 2
C594 C 0.8332(3) 0.3119(3) 1.2182(3) 0.050(5) Uiso 0.370(9) 1 d PG B 2
H594 H 0.8287 0.3129 1.2520 0.060 Uiso 0.370(9) 1 calc PR B 2
C595 C 0.8571(3) 0.3368(2) 1.1950(4) 0.050(5) Uiso 0.370(9) 1 d PG B 2
H595 H 0.8686 0.3544 1.2133 0.060 Uiso 0.370(9) 1 calc PR B 2
C596 C 0.8639(3) 0.3352(2) 1.1444(4) 0.044(5) Uiso 0.370(9) 1 d PG B 2
H596 H 0.8799 0.3519 1.1289 0.053 Uiso 0.370(9) 1 calc PR B 2
C97 C 0.85386(14) 0.27247(14) 1.0456(2) 0.0360(14) Uani 1 1 d . B .
C98 C 0.87770(17) 0.26914(18) 1.0668(3) 0.057(2) Uani 1 1 d . . .
H98 H 0.8930 0.2847 1.0854 0.069 Uiso 1 1 calc R B .
C99 C 0.87770(18) 0.24244(18) 1.0593(3) 0.058(2) Uani 1 1 d . B .
H99 H 0.8930 0.2399 1.0733 0.070 Uiso 1 1 calc R . .
C100 C 0.85578(18) 0.22007(17) 1.0318(3) 0.0562(19) Uani 1 1 d . . .
H100 H 0.8559 0.2021 1.0269 0.067 Uiso 1 1 calc R B .
C101 C 0.83322(17) 0.22376(17) 1.0110(3) 0.058(2) Uani 1 1 d . B .
H101 H 0.8183 0.2082 0.9917 0.070 Uiso 1 1 calc R . .
C102 C 0.83217(15) 0.24877(14) 1.0176(2) 0.0421(16) Uani 1 1 d . . .
H102 H 0.8165 0.2505 1.0032 0.051 Uiso 1 1 calc R B .
C103 C 0.89160(13) 0.33634(14) 1.0360(2) 0.0368(14) Uani 1 1 d . B .
H10A H 0.9059 0.3330 1.0549 0.044 Uiso 1 1 calc R . .
H10B H 0.8945 0.3559 1.0454 0.044 Uiso 1 1 calc R . .
C104 C 0.91085(14) 0.30806(14) 0.9615(2) 0.0360(14) Uani 1 1 d . B .
C105 C 0.93599(15) 0.31152(16) 0.9882(2) 0.0469(17) Uani 1 1 d . . .
H105 H 0.9466 0.3281 1.0095 0.056 Uiso 1 1 calc R B .
C106 C 0.94500(19) 0.29074(18) 0.9833(3) 0.057(2) Uani 1 1 d . B .
H106 H 0.9618 0.2932 1.0010 0.069 Uiso 1 1 calc R . .
C107 C 0.9294(2) 0.26637(18) 0.9525(3) 0.061(2) Uani 1 1 d . . .
H107 H 0.9357 0.2523 0.9488 0.073 Uiso 1 1 calc R B .
C108 C 0.90457(19) 0.26267(17) 0.9273(3) 0.060(2) Uani 1 1 d . B .
H108 H 0.8936 0.2458 0.9069 0.072 Uiso 1 1 calc R . .
C109 C 0.89553(15) 0.28365(14) 0.9316(2) 0.0424(16) Uani 1 1 d . . .
H109 H 0.8787 0.2810 0.9138 0.051 Uiso 1 1 calc R B .
C110 C 0.93225(12) 0.37120(13) 0.9576(2) 0.0314(13) Uani 1 1 d . B .
C111 C 0.93912(13) 0.38057(14) 0.9077(2) 0.0379(15) Uani 1 1 d . . .
H111 H 0.9264 0.3686 0.8819 0.045 Uiso 1 1 calc R B .
C112 C 0.96499(14) 0.40771(15) 0.8959(3) 0.0452(17) Uani 1 1 d . B .
H112 H 0.9694 0.4141 0.8624 0.054 Uiso 1 1 calc R . .
C113 C 0.98370(14) 0.42471(16) 0.9340(3) 0.058(2) Uani 1 1 d . . .
H113 H 1.0012 0.4427 0.9263 0.069 Uiso 1 1 calc R B .
C114 C 0.97726(16) 0.41579(17) 0.9824(3) 0.062(2) Uani 1 1 d . B .
H114 H 0.9901 0.4278 1.0081 0.075 Uiso 1 1 calc R . .
C115 C 0.95162(14) 0.38873(15) 0.9944(2) 0.0444(16) Uani 1 1 d . . .
H115 H 0.9476 0.3825 1.0280 0.053 Uiso 1 1 calc R B .
C121 C 0.77818(13) 0.34565(13) 0.9718(2) 0.0360(14) Uani 1 1 d . . .
C122 C 0.76230(14) 0.32237(15) 0.9382(2) 0.0425(16) Uani 1 1 d . . .
H122 H 0.7686 0.3086 0.9311 0.051 Uiso 1 1 calc R . .
C123 C 0.73672(16) 0.31983(16) 0.9150(3) 0.0526(19) Uani 1 1 d . . .
H123 H 0.7264 0.3046 0.8913 0.063 Uiso 1 1 calc R . .
C124 C 0.72669(16) 0.33861(17) 0.9256(3) 0.0548(19) Uani 1 1 d . . .
H124 H 0.7097 0.3368 0.9094 0.066 Uiso 1 1 calc R . .
C125 C 0.74216(18) 0.36126(18) 0.9616(3) 0.062(2) Uani 1 1 d . . .
H125 H 0.7349 0.3741 0.9705 0.075 Uiso 1 1 calc R . .
C126 C 0.76766(16) 0.36477(16) 0.9839(3) 0.0503(18) Uani 1 1 d . . .
H126 H 0.7780 0.3801 1.0074 0.060 Uiso 1 1 calc R . .
C127 C 0.81481(16) 0.36750(18) 1.0594(2) 0.0537(19) Uani 1 1 d . . .
C128 C 0.7958(3) 0.3495(2) 1.0969(3) 0.110(4) Uani 1 1 d . . .
H128 H 0.7830 0.3290 1.0911 0.132 Uiso 1 1 calc R . .
C129 C 0.7959(3) 0.3621(3) 1.1441(3) 0.131(5) Uani 1 1 d . . .
H129 H 0.7821 0.3500 1.1688 0.158 Uiso 1 1 calc R . .
C130 C 0.8158(2) 0.3920(2) 1.1548(3) 0.085(3) Uani 1 1 d . . .
H130 H 0.8166 0.4000 1.1868 0.102 Uiso 1 1 calc R . .
C131 C 0.8337(2) 0.4087(2) 1.1180(3) 0.079(3) Uani 1 1 d . . .
H131 H 0.8472 0.4289 1.1244 0.095 Uiso 1 1 calc R . .
C132 C 0.83331(19) 0.39739(18) 1.0699(3) 0.070(2) Uani 1 1 d . . .
H132 H 0.8458 0.4103 1.0446 0.083 Uiso 1 1 calc R . .
C133 C 0.84238(13) 0.38032(13) 0.9631(2) 0.0371(14) Uani 1 1 d . B .
H13C H 0.8360 0.3946 0.9539 0.045 Uiso 1 1 calc R . .
H13D H 0.8603 0.3908 0.9840 0.045 Uiso 1 1 calc R . .
C134 C 0.82157(13) 0.36015(14) 0.8627(2) 0.0390(15) Uani 1 1 d . B .
C135 C 0.80680(13) 0.33270(14) 0.8364(2) 0.0367(14) Uani 1 1 d . . .
H135 H 0.8123 0.3181 0.8416 0.044 Uiso 1 1 calc R B .
C136 C 0.78414(14) 0.32740(16) 0.8029(2) 0.0461(17) Uani 1 1 d . B .
H136 H 0.7747 0.3095 0.7845 0.055 Uiso 1 1 calc R . .
C137 C 0.77540(16) 0.34884(19) 0.7966(3) 0.055(2) Uani 1 1 d . . .
H137 H 0.7598 0.3450 0.7743 0.066 Uiso 1 1 calc R B .
C138 C 0.78899(16) 0.37493(17) 0.8219(3) 0.0491(17) Uani 1 1 d . B .
H138 H 0.7828 0.3890 0.8169 0.059 Uiso 1 1 calc R . .
C139 C 0.81206(16) 0.38111(16) 0.8555(3) 0.0475(17) Uani 1 1 d . . .
H139 H 0.8213 0.3992 0.8732 0.057 Uiso 1 1 calc R B .
C140 C 0.88331(13) 0.40049(12) 0.8800(2) 0.0322(14) Uani 1 1 d . B .
C141 C 0.90187(14) 0.42568(13) 0.9085(3) 0.0415(15) Uani 1 1 d . . .
H141 H 0.8973 0.4263 0.9425 0.050 Uiso 1 1 calc R B .
C142 C 0.92640(14) 0.44939(15) 0.8881(3) 0.0471(17) Uani 1 1 d . B .
H142 H 0.9387 0.4659 0.9084 0.056 Uiso 1 1 calc R . .
C143 C 0.93343(16) 0.44962(16) 0.8395(3) 0.0527(19) Uani 1 1 d . . .
H143 H 0.9500 0.4665 0.8257 0.063 Uiso 1 1 calc R B .
C144 C 0.91612(17) 0.42489(17) 0.8098(3) 0.0554(19) Uani 1 1 d . B .
H144 H 0.9214 0.4247 0.7762 0.066 Uiso 1 1 calc R . .
C145 C 0.89084(15) 0.40027(14) 0.8299(3) 0.0436(16) Uani 1 1 d . . .
H145 H 0.8789 0.3836 0.8096 0.052 Uiso 1 1 calc R B .
C806 C 0.81731(13) 0.22150(12) 0.6612(2) 0.0315(13) Uani 1 1 d . A .
C805 C 0.81196(13) 0.26302(14) 0.9039(2) 0.0330(14) Uani 1 1 d . B .
N7 N 0.7299(4) 0.2209(4) 0.4836(7) 0.019(5) Uiso 0.45(7) 1 d P C 1
C807 C 0.7525(4) 0.2426(4) 0.4801(8) 0.011(7) Uiso 0.45(7) 1 d P C 1
C707 C 0.7261(6) 0.2226(6) 0.4780(10) 0.052(8) Uiso 0.55(7) 1 d P C 2
N807 N 0.7512(5) 0.2422(5) 0.4735(10) 0.059(8) Uiso 0.55(7) 1 d P C 2
C804 C 0.79528(13) 0.24037(14) 0.5815(2) 0.0324(13) Uani 1 1 d . C .
C803 C 0.86809(12) 0.30440(12) 0.6565(2) 0.0275(12) Uani 1 1 d . C .
C808 C 0.83065(13) 0.23702(13) 0.8272(2) 0.0305(13) Uani 1 1 d . A .
C802 C 0.87304(11) 0.31858(12) 0.8040(2) 0.0294(13) Uani 1 1 d . B .
N1 N 0.80134(12) 0.26836(12) 0.7418(2) 0.0420(13) Uani 1 1 d . . .
F1 F 0.07097(11) 0.39796(15) 0.6498(2) 0.114(2) Uani 1 1 d . . .
F2 F 0.04844(13) 0.35474(14) 0.6082(2) 0.1094(19) Uani 1 1 d . . .
F3 F 0.03199(13) 0.38778(13) 0.59922(18) 0.0971(17) Uani 1 1 d . . .
F4 F 0.04258(14) 0.35476(18) 0.6903(2) 0.133(3) Uani 1 1 d . . .
F5 F 0.02696(12) 0.38865(15) 0.6827(2) 0.107(2) Uani 1 1 d . . .
F6 F 0.00394(10) 0.34554(12) 0.64054(19) 0.0927(17) Uani 1 1 d . . .
F20 F 0.85693(18) 0.42846(9) 0.2500 0.173(6) Uani 1 2 d S . .
F21 F 0.8892(2) 0.41648(17) 0.2323(2) 0.173(4) Uani 1 1 d . . .
F22 F 0.89198(11) 0.45577(11) 0.19279(16) 0.0770(14) Uani 1 1 d . . .
F23 F 0.92554(19) 0.46277(10) 0.2500 0.202(7) Uani 1 2 d S . .


_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
Pt2 C802 1.973(6) . ?
Pt2 C803 1.975(6) . ?
Pt2 C801 1.999(6) . ?
Pt2 P1 2.2760(14) . ?
Pt2 Cu1 2.9447(8) . ?
Pt3 C804 1.974(6) . ?
Pt3 C806 1.984(6) . ?
Pt3 C805 1.986(6) 3_666 ?
Pt3 C808 1.993(6) 3_666 ?
Cu1 N8 1.966(5) . ?
Cu1 N6 1.983(5) . ?
Cu1 P2 2.1847(17) . ?
Cu2 N3 2.007(5) . ?
Cu2 N4 2.108(5) . ?
Cu2 P3 2.2421(18) . ?
Cu2 P5 2.2726(18) . ?
Cu2 Cu3 3.0360(11) . ?
Cu3 C807 1.90(2) . ?
Cu3 N807 1.96(2) . ?
Cu3 P4 2.2212(18) . ?
Cu3 P6 2.2355(19) . ?
Cu4 C707 1.90(2) . ?
Cu4 N7 1.927(16) . ?
Cu4 P9 2.211(2) 3_666 ?
Cu4 P7 2.2322(19) 3_666 ?
Cu5 N2 2.012(5) . ?
Cu5 N5 2.037(5) . ?
Cu5 P8 2.2286(17) . ?
Cu5 P50 2.2355(18) . ?
Cu6 N1 1.797(5) 3_666 ?
Cu6 N1 1.797(6) . ?
P1 C7 1.799(6) . ?
P1 C13 1.804(6) . ?
P1 C1 1.807(6) . ?
P2 C14 1.798(6) . ?
P2 C520 1.818(4) . ?
P2 C13 1.830(6) . ?
P2 C20 1.835(4) . ?
P3 C43 1.801(6) . ?
P3 C31 1.803(6) . ?
P3 C37 1.812(7) . ?
P4 C50 1.809(7) . ?
P4 C44 1.812(6) . ?
P4 C43 1.823(6) . ?
P5 C67 1.787(6) . ?
P5 C73 1.826(6) . ?
P5 C61 1.829(6) . ?
P6 C74 1.803(6) . ?
P6 C73 1.806(6) . ?
P6 C80 1.816(6) . ?
P7 C591 1.778(9) . ?
P7 C97 1.791(6) . ?
P7 C103 1.824(6) . ?
P7 C91 1.829(6) . ?
P7 Cu4 2.2322(19) 3_666 ?
P8 C110 1.806(6) . ?
P8 C104 1.829(6) . ?
P8 C103 1.832(6) . ?
P9 C127 1.794(7) . ?
P9 C133 1.819(6) . ?
P9 C121 1.824(6) . ?
P9 Cu4 2.2112(19) 3_666 ?
P10 F3 1.557(5) . ?
P10 F1 1.560(6) . ?
P10 F6 1.573(5) . ?
P10 F2 1.576(6) . ?
P10 F4 1.579(6) . ?
P10 F5 1.584(6) . ?
P20 F23 1.491(9) . ?
P20 F21 1.517(6) 5 ?
P20 F21 1.517(6) . ?
P20 F20 1.549(9) . ?
P20 F22 1.590(4) . ?
P20 F22 1.590(4) 5 ?
P50 C134 1.803(7) . ?
P50 C140 1.816(5) . ?
P50 C133 1.819(6) . ?
C801 N1 1.162(7) . ?
N2 C802 1.130(7) . ?
N3 C803 1.124(7) . ?
N4 C804 1.134(7) . ?
N5 C805 1.128(7) . ?
N6 C806 1.112(7) . ?
N8 C808 1.116(7) . ?
C1 C2 1.362(9) . ?
C1 C6 1.386(8) . ?
C2 C3 1.384(9) . ?
C3 C4 1.395(10) . ?
C4 C5 1.351(10) . ?
C5 C6 1.350(9) . ?
C7 C12 1.377(8) . ?
C7 C8 1.408(8) . ?
C8 C9 1.356(8) . ?
C9 C10 1.380(9) . ?
C10 C11 1.372(10) . ?
C11 C12 1.382(9) . ?
C14 C19 1.362(7) . ?
C14 C15 1.376(9) . ?
C15 C16 1.390(10) . ?
C16 C17 1.355(12) . ?
C17 C18 1.377(12) . ?
C18 C19 1.389(9) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C520 C521 1.3900 . ?
C520 C525 1.3901 . ?
C521 C522 1.3900 . ?
C522 C523 1.3900 . ?
C523 C524 1.3900 . ?
C524 C525 1.3900 . ?
C31 C36 1.358(9) . ?
C31 C32 1.418(9) . ?
C32 C33 1.387(10) . ?
C33 C34 1.381(12) . ?
C34 C35 1.329(11) . ?
C35 C36 1.408(10) . ?
C37 C42 1.346(10) . ?
C37 C38 1.372(10) . ?
C38 C39 1.440(13) . ?
C39 C40 1.333(16) . ?
C40 C41 1.276(15) . ?
C41 C42 1.380(12) . ?
C44 C49 1.365(9) . ?
C44 C45 1.382(9) . ?
C45 C46 1.365(9) . ?
C46 C47 1.415(11) . ?
C47 C48 1.365(11) . ?
C48 C49 1.374(11) . ?
C50 C51 1.347(11) . ?
C50 C55 1.370(10) . ?
C51 C52 1.368(12) . ?
C52 C53 1.309(13) . ?
C53 C54 1.300(12) . ?
C54 C55 1.392(11) . ?
C61 C66 1.351(9) . ?
C61 C62 1.385(10) . ?
C62 C63 1.339(10) . ?
C63 C64 1.293(13) . ?
C64 C65 1.388(12) . ?
C65 C66 1.377(9) . ?
C67 C72 1.376(8) . ?
C67 C68 1.388(8) . ?
C68 C69 1.386(9) . ?
C69 C70 1.366(9) . ?
C70 C71 1.380(9) . ?
C71 C72 1.371(8) . ?
C74 C79 1.366(9) . ?
C74 C75 1.368(9) . ?
C75 C76 1.366(9) . ?
C76 C77 1.371(12) . ?
C77 C78 1.352(12) . ?
C78 C79 1.446(9) . ?
C80 C81 1.364(9) . ?
C80 C85 1.376(9) . ?
C81 C82 1.389(11) . ?
C82 C83 1.347(12) . ?
C83 C84 1.335(11) . ?
C84 C85 1.357(10) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C591 C592 1.3900 . ?
C591 C596 1.3900 . ?
C592 C593 1.3900 . ?
C593 C594 1.3900 . ?
C594 C595 1.3900 . ?
C595 C596 1.3900 . ?
C97 C102 1.378(8) . ?
C97 C98 1.427(9) . ?
C98 C99 1.380(10) . ?
C99 C100 1.345(10) . ?
C100 C101 1.374(10) . ?
C101 C102 1.319(9) . ?
C104 C109 1.347(8) . ?
C104 C105 1.399(9) . ?
C105 C106 1.360(9) . ?
C106 C107 1.361(10) . ?
C107 C108 1.363(11) . ?
C108 C109 1.369(9) . ?
C110 C115 1.356(8) . ?
C110 C111 1.383(8) . ?
C111 C112 1.393(8) . ?
C112 C113 1.360(10) . ?
C113 C114 1.340(10) . ?
C114 C115 1.386(9) . ?
C121 C126 1.369(9) . ?
C121 C122 1.378(8) . ?
C122 C123 1.391(9) . ?
C123 C124 1.326(10) . ?
C124 C125 1.398(10) . ?
C125 C126 1.359(10) . ?
C127 C132 1.365(10) . ?
C127 C128 1.369(10) . ?
C128 C129 1.402(12) . ?
C129 C130 1.379(13) . ?
C130 C131 1.313(12) . ?
C131 C132 1.391(10) . ?
C134 C139 1.395(9) . ?
C134 C135 1.401(8) . ?
C135 C136 1.372(8) . ?
C136 C137 1.386(10) . ?
C137 C138 1.335(10) . ?
C138 C139 1.380(9) . ?
C140 C145 1.379(8) . ?
C140 C141 1.380(8) . ?
C141 C142 1.347(8) . ?
C142 C143 1.331(10) . ?
C143 C144 1.369(10) . ?
C144 C145 1.382(9) . ?
C805 Pt3 1.986(6) 3_666 ?
N7 C807 1.14(2) . ?
C707 N807 1.18(3) . ?
C808 Pt3 1.993(6) 3_666 ?

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
C802 Pt2 C803 173.8(2) . . ?
C802 Pt2 C801 87.6(2) . . ?
C803 Pt2 C801 89.7(2) . . ?
C802 Pt2 P1 95.14(15) . . ?
C803 Pt2 P1 87.91(16) . . ?
C801 Pt2 P1 175.18(18) . . ?
C802 Pt2 Cu1 99.69(17) . . ?
C803 Pt2 Cu1 85.71(16) . . ?
C801 Pt2 Cu1 86.33(17) . . ?
P1 Pt2 Cu1 89.31(4) . . ?
C804 Pt3 C806 89.1(2) . . ?
C804 Pt3 C805 92.8(2) . 3_666 ?
C806 Pt3 C805 176.3(2) . 3_666 ?
C804 Pt3 C808 176.0(2) . 3_666 ?
C806 Pt3 C808 87.2(2) . 3_666 ?
C805 Pt3 C808 90.9(2) 3_666 3_666 ?
N8 Cu1 N6 102.4(2) . . ?
N8 Cu1 P2 139.12(15) . . ?
N6 Cu1 P2 117.93(15) . . ?
N8 Cu1 Pt2 88.73(14) . . ?
N6 Cu1 Pt2 96.83(14) . . ?
P2 Cu1 Pt2 92.54(5) . . ?
N3 Cu2 N4 96.1(2) . . ?
N3 Cu2 P3 111.31(15) . . ?
N4 Cu2 P3 108.30(16) . . ?
N3 Cu2 P5 104.21(15) . . ?
N4 Cu2 P5 122.25(16) . . ?
P3 Cu2 P5 113.05(6) . . ?
N3 Cu2 Cu3 148.48(14) . . ?
N4 Cu2 Cu3 54.14(16) . . ?
P3 Cu2 Cu3 90.14(5) . . ?
P5 Cu2 Cu3 86.96(5) . . ?
C807 Cu3 N807 5.2(13) . . ?
C807 Cu3 P4 120.8(6) . . ?
N807 Cu3 P4 116.5(8) . . ?
C807 Cu3 P6 105.9(6) . . ?
N807 Cu3 P6 106.9(7) . . ?
P4 Cu3 P6 117.84(7) . . ?
C807 Cu3 Cu2 134.4(6) . . ?
N807 Cu3 Cu2 139.0(8) . . ?
P4 Cu3 Cu2 86.67(5) . . ?
P6 Cu3 Cu2 88.23(5) . . ?
C707 Cu4 N7 8.6(9) . . ?
C707 Cu4 P9 112.1(9) . 3_666 ?
N7 Cu4 P9 119.0(6) . 3_666 ?
C707 Cu4 P7 113.2(7) . 3_666 ?
N7 Cu4 P7 109.8(5) . 3_666 ?
P9 Cu4 P7 124.47(7) 3_666 3_666 ?
N2 Cu5 N5 94.6(2) . . ?
N2 Cu5 P8 107.84(15) . . ?
N5 Cu5 P8 115.80(15) . . ?
N2 Cu5 P50 101.19(15) . . ?
N5 Cu5 P50 114.64(15) . . ?
P8 Cu5 P50 118.23(6) . . ?
N1 Cu6 N1 177.1(3) 3_666 . ?
C7 P1 C13 103.4(3) . . ?
C7 P1 C1 105.6(3) . . ?
C13 P1 C1 105.3(3) . . ?
C7 P1 Pt2 119.4(2) . . ?
C13 P1 Pt2 109.33(19) . . ?
C1 P1 Pt2 112.6(2) . . ?
C14 P2 C520 101.1(2) . . ?
C14 P2 C13 105.1(3) . . ?
C520 P2 C13 104.5(2) . . ?
C14 P2 C20 103.5(2) . . ?
C520 P2 C20 7.0 . . ?
C13 P2 C20 97.5(2) . . ?
C14 P2 Cu1 117.6(2) . . ?
C520 P2 Cu1 113.16(15) . . ?
C13 P2 Cu1 113.86(19) . . ?
C20 P2 Cu1 116.75(15) . . ?
C43 P3 C31 103.1(3) . . ?
C43 P3 C37 105.1(3) . . ?
C31 P3 C37 102.0(3) . . ?
C43 P3 Cu2 108.6(2) . . ?
C31 P3 Cu2 116.2(2) . . ?
C37 P3 Cu2 120.0(2) . . ?
C50 P4 C44 103.5(3) . . ?
C50 P4 C43 102.9(3) . . ?
C44 P4 C43 102.6(3) . . ?
C50 P4 Cu3 112.0(2) . . ?
C44 P4 Cu3 114.1(2) . . ?
C43 P4 Cu3 119.81(19) . . ?
C67 P5 C73 102.0(3) . . ?
C67 P5 C61 103.5(3) . . ?
C73 P5 C61 102.7(3) . . ?
C67 P5 Cu2 115.3(2) . . ?
C73 P5 Cu2 119.6(2) . . ?
C61 P5 Cu2 111.8(2) . . ?
C74 P6 C73 104.9(3) . . ?
C74 P6 C80 103.9(3) . . ?
C73 P6 C80 103.7(3) . . ?
C74 P6 Cu3 117.5(2) . . ?
C73 P6 Cu3 111.3(2) . . ?
C80 P6 Cu3 114.3(2) . . ?
C591 P7 C97 103.1(4) . . ?
C591 P7 C103 108.8(5) . . ?
C97 P7 C103 104.4(3) . . ?
C591 P7 C91 10.6(5) . . ?
C97 P7 C91 106.9(3) . . ?
C103 P7 C91 98.3(4) . . ?
C591 P7 Cu4 106.7(4) . 3_666 ?
C97 P7 Cu4 115.8(2) . 3_666 ?
C103 P7 Cu4 117.1(2) . 3_666 ?
C91 P7 Cu4 112.5(3) . 3_666 ?
C110 P8 C104 103.1(3) . . ?
C110 P8 C103 102.7(3) . . ?
C104 P8 C103 104.3(3) . . ?
C110 P8 Cu5 113.0(2) . . ?
C104 P8 Cu5 115.4(2) . . ?
C103 P8 Cu5 116.7(2) . . ?
C127 P9 C133 102.5(3) . . ?
C127 P9 C121 102.9(3) . . ?
C133 P9 C121 103.3(3) . . ?
C127 P9 Cu4 110.9(3) . 3_666 ?
C133 P9 Cu4 117.4(2) . 3_666 ?
C121 P9 Cu4 117.9(2) . 3_666 ?
F3 P10 F1 91.6(4) . . ?
F3 P10 F6 89.0(3) . . ?
F1 P10 F6 179.0(4) . . ?
F3 P10 F2 91.6(3) . . ?
F1 P10 F2 89.5(3) . . ?
F6 P10 F2 91.2(3) . . ?
F3 P10 F4 178.3(4) . . ?
F1 P10 F4 89.9(4) . . ?
F6 P10 F4 89.5(3) . . ?
F2 P10 F4 87.8(4) . . ?
F3 P10 F5 89.9(3) . . ?
F1 P10 F5 90.3(3) . . ?
F6 P10 F5 88.9(3) . . ?
F2 P10 F5 178.5(4) . . ?
F4 P10 F5 90.8(4) . . ?
F23 P20 F21 94.5(4) . 5 ?
F23 P20 F21 94.5(4) . . ?
F21 P20 F21 170.9(9) 5 . ?
F23 P20 F20 180.0(3) . . ?
F21 P20 F20 85.5(4) 5 . ?
F21 P20 F20 85.5(4) . . ?
F23 P20 F22 89.9(2) . . ?
F21 P20 F22 89.6(3) 5 . ?
F21 P20 F22 90.4(3) . . ?
F20 P20 F22 90.1(2) . . ?
F23 P20 F22 89.9(2) . 5 ?
F21 P20 F22 90.4(3) 5 5 ?
F21 P20 F22 89.6(3) . 5 ?
F20 P20 F22 90.1(2) . 5 ?
F22 P20 F22 179.7(5) . 5 ?
C134 P50 C140 102.2(3) . . ?
C134 P50 C133 103.8(3) . . ?
C140 P50 C133 103.0(3) . . ?
C134 P50 Cu5 116.5(2) . . ?
C140 P50 Cu5 113.5(2) . . ?
C133 P50 Cu5 116.1(2) . . ?
N1 C801 Pt2 171.1(5) . . ?
C802 N2 Cu5 167.6(5) . . ?
C803 N3 Cu2 157.1(5) . . ?
C804 N4 Cu2 142.5(5) . . ?
C805 N5 Cu5 145.3(5) . . ?
C806 N6 Cu1 165.4(5) . . ?
C808 N8 Cu1 163.1(5) . . ?
C2 C1 C6 119.6(6) . . ?
C2 C1 P1 118.2(4) . . ?
C6 C1 P1 122.0(5) . . ?
C1 C2 C3 120.5(6) . . ?
C2 C3 C4 118.9(7) . . ?
C5 C4 C3 119.3(7) . . ?
C6 C5 C4 122.0(7) . . ?
C5 C6 C1 119.6(7) . . ?
C12 C7 C8 118.6(6) . . ?
C12 C7 P1 121.2(5) . . ?
C8 C7 P1 119.4(5) . . ?
C9 C8 C7 121.0(6) . . ?
C8 C9 C10 119.7(6) . . ?
C11 C10 C9 120.3(6) . . ?
C10 C11 C12 120.2(7) . . ?
C7 C12 C11 120.1(6) . . ?
P1 C13 P2 114.3(3) . . ?
C19 C14 C15 118.4(6) . . ?
C19 C14 P2 124.8(4) . . ?
C15 C14 P2 116.8(5) . . ?
C14 C15 C16 120.0(8) . . ?
C17 C16 C15 120.8(8) . . ?
C16 C17 C18 120.1(8) . . ?
C17 C18 C19 118.5(8) . . ?
C14 C19 C18 122.2(6) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P2 118.12(14) . . ?
C25 C20 P2 121.83(15) . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C521 C520 C525 120.0 . . ?
C521 C520 P2 117.52(13) . . ?
C525 C520 P2 122.45(13) . . ?
C522 C521 C520 120.0 . . ?
C521 C522 C523 120.0 . . ?
C524 C523 C522 120.0 . . ?
C523 C524 C525 120.0 . . ?
C524 C525 C520 120.0 . . ?
C36 C31 C32 118.9(6) . . ?
C36 C31 P3 125.4(5) . . ?
C32 C31 P3 115.7(5) . . ?
C33 C32 C31 120.5(7) . . ?
C34 C33 C32 119.6(8) . . ?
C35 C34 C33 119.2(7) . . ?
C34 C35 C36 123.4(8) . . ?
C31 C36 C35 118.4(7) . . ?
C42 C37 C38 119.4(7) . . ?
C42 C37 P3 122.8(6) . . ?
C38 C37 P3 117.8(6) . . ?
C37 C38 C39 116.3(9) . . ?
C40 C39 C38 121.5(11) . . ?
C41 C40 C39 119.7(12) . . ?
C40 C41 C42 122.3(11) . . ?
C37 C42 C41 120.6(9) . . ?
P3 C43 P4 112.0(3) . . ?
C49 C44 C45 119.3(6) . . ?
C49 C44 P4 121.6(5) . . ?
C45 C44 P4 119.0(5) . . ?
C46 C45 C44 121.8(6) . . ?
C45 C46 C47 117.6(7) . . ?
C48 C47 C46 120.8(8) . . ?
C47 C48 C49 119.6(8) . . ?
C44 C49 C48 120.8(7) . . ?
C51 C50 C55 116.5(7) . . ?
C51 C50 P4 118.5(6) . . ?
C55 C50 P4 125.0(6) . . ?
C50 C51 C52 120.9(9) . . ?
C53 C52 C51 121.5(10) . . ?
C54 C53 C52 119.7(10) . . ?
C53 C54 C55 120.8(9) . . ?
C50 C55 C54 120.2(8) . . ?
C66 C61 C62 118.0(6) . . ?
C66 C61 P5 117.5(5) . . ?
C62 C61 P5 124.5(5) . . ?
C63 C62 C61 119.7(8) . . ?
C64 C63 C62 123.9(9) . . ?
C63 C64 C65 118.2(8) . . ?
C66 C65 C64 119.7(8) . . ?
C61 C66 C65 120.4(7) . . ?
C72 C67 C68 117.0(6) . . ?
C72 C67 P5 119.5(5) . . ?
C68 C67 P5 123.5(5) . . ?
C69 C68 C67 122.0(6) . . ?
C70 C69 C68 118.6(6) . . ?
C69 C70 C71 121.1(6) . . ?
C72 C71 C70 118.9(6) . . ?
C71 C72 C67 122.4(6) . . ?
P6 C73 P5 111.2(3) . . ?
C79 C74 C75 119.2(6) . . ?
C79 C74 P6 122.0(5) . . ?
C75 C74 P6 118.8(5) . . ?
C76 C75 C74 120.9(7) . . ?
C75 C76 C77 121.3(8) . . ?
C78 C77 C76 119.7(8) . . ?
C77 C78 C79 119.2(8) . . ?
C74 C79 C78 119.7(7) . . ?
C81 C80 C85 118.1(6) . . ?
C81 C80 P6 117.9(5) . . ?
C85 C80 P6 123.8(5) . . ?
C80 C81 C82 119.4(7) . . ?
C83 C82 C81 120.8(8) . . ?
C84 C83 C82 119.8(8) . . ?
C83 C84 C85 120.5(8) . . ?
C84 C85 C80 121.2(7) . . ?
C92 C91 C96 120.0 . . ?
C92 C91 P7 119.8(5) . . ?
C96 C91 P7 120.0(5) . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C592 C591 C596 120.0 . . ?
C592 C591 P7 118.9(7) . . ?
C596 C591 P7 121.0(7) . . ?
C593 C592 C591 120.0 . . ?
C592 C593 C594 120.0 . . ?
C595 C594 C593 120.0 . . ?
C594 C595 C596 120.0 . . ?
C595 C596 C591 120.0 . . ?
C102 C97 C98 117.7(6) . . ?
C102 C97 P7 120.5(5) . . ?
C98 C97 P7 121.7(5) . . ?
C99 C98 C97 119.0(7) . . ?
C100 C99 C98 120.5(7) . . ?
C99 C100 C101 119.9(7) . . ?
C102 C101 C100 121.7(7) . . ?
C101 C102 C97 121.3(7) . . ?
P7 C103 P8 109.3(3) . . ?
C109 C104 C105 119.0(6) . . ?
C109 C104 P8 120.1(5) . . ?
C105 C104 P8 121.0(5) . . ?
C106 C105 C104 120.2(7) . . ?
C105 C106 C107 120.1(7) . . ?
C106 C107 C108 119.8(7) . . ?
C107 C108 C109 120.5(7) . . ?
C104 C109 C108 120.5(7) . . ?
C115 C110 C111 118.4(6) . . ?
C115 C110 P8 125.3(5) . . ?
C111 C110 P8 116.3(4) . . ?
C110 C111 C112 120.6(6) . . ?
C113 C112 C111 119.1(7) . . ?
C114 C113 C112 120.7(6) . . ?
C113 C114 C115 120.4(7) . . ?
C110 C115 C114 120.7(6) . . ?
C126 C121 C122 119.7(6) . . ?
C126 C121 P9 121.8(5) . . ?
C122 C121 P9 118.5(5) . . ?
C121 C122 C123 119.0(7) . . ?
C124 C123 C122 121.7(7) . . ?
C123 C124 C125 118.7(7) . . ?
C126 C125 C124 120.8(7) . . ?
C125 C126 C121 119.9(7) . . ?
C132 C127 C128 118.1(7) . . ?
C132 C127 P9 125.3(6) . . ?
C128 C127 P9 116.7(6) . . ?
C127 C128 C129 119.6(9) . . ?
C130 C129 C128 121.5(9) . . ?
C131 C130 C129 117.2(8) . . ?
C130 C131 C132 123.1(9) . . ?
C127 C132 C131 120.4(8) . . ?
P50 C133 P9 111.9(3) . . ?
C139 C134 C135 118.9(6) . . ?
C139 C134 P50 122.4(5) . . ?
C135 C134 P50 118.7(5) . . ?
C136 C135 C134 119.7(6) . . ?
C135 C136 C137 119.8(7) . . ?
C138 C137 C136 121.2(7) . . ?
C137 C138 C139 120.5(7) . . ?
C138 C139 C134 119.9(7) . . ?
C145 C140 C141 117.8(6) . . ?
C145 C140 P50 118.3(5) . . ?
C141 C140 P50 123.7(5) . . ?
C142 C141 C140 121.3(6) . . ?
C143 C142 C141 121.3(7) . . ?
C142 C143 C144 119.7(7) . . ?
C143 C144 C145 120.2(7) . . ?
C140 C145 C144 119.8(6) . . ?
N6 C806 Pt3 174.8(5) . . ?
N5 C805 Pt3 175.2(5) . 3_666 ?
C807 N7 Cu4 179.7(19) . . ?
N7 C807 Cu3 174.9(19) . . ?
N807 C707 Cu4 163(3) . . ?
C707 N807 Cu3 166(2) . . ?
N4 C804 Pt3 177.5(6) . . ?
N3 C803 Pt2 174.4(5) . . ?
N8 C808 Pt3 173.8(5) . 3_666 ?
N2 C802 Pt2 174.9(5) . . ?
C801 N1 Cu6 163.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.72
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.172
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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 1895179'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.4642(7)
_cell_length_b                   20.4801(8)
_cell_length_c                   17.7355(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.421(2)
_cell_angle_gamma                90.00
_cell_volume                     5791.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4932
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.07

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.232
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_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            38859
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.42
_reflns_number_total             13039
_reflns_number_gt                8227
_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. 
;

_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)+(0.1402P)²+42.3047P] 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         13039
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_ref         0.3096
_refine_ls_wR_factor_gt          0.2932
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.008

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
Cu1 Cu 0.251042(17) 0.139780(13) 0.766229(15) 0.01947(7) Uani 1 1 d . . .
Cu2 Cu 0.271443(19) 0.007504(15) 0.821617(18) 0.02823(8) Uani 1 1 d . B .
Cu3 Cu 0.500507(19) 0.089473(16) 0.975274(17) 0.02864(8) Uani 1 1 d . . .
P1 P 0.12457(4) 0.16308(3) 0.78836(3) 0.02052(15) Uani 1 1 d . B .
P2 P 0.15019(4) 0.02613(3) 0.85355(4) 0.03196(19) Uani 1 1 d . . .
P11 P 0.27248(5) 0.11920(3) 0.64725(3) 0.02794(18) Uani 1 1 d . A .
P12 P 0.28104(4) -0.02115(3) 0.70192(4) 0.02945(18) Uani 1 1 d . . .
C7 C 0.12396(17) 0.20461(12) 0.87929(14) 0.0310(7) Uani 1 1 d . . .
C8 C 0.0490(2) 0.21094(18) 0.9021(2) 0.0868(11) Uani 1 1 d . B .
H8 H -0.0010 0.1949 0.8708 0.104 Uiso 1 1 calc R . .
C9 C 0.0504(3) 0.24152(18) 0.9722(2) 0.1301(12) Uani 1 1 d . . .
H9 H 0.0026 0.2422 0.9912 0.156 Uiso 1 1 calc R B .
C10 C 0.1242(3) 0.2713(2) 1.0139(2) 0.1130(17) Uani 1 1 d . B .
H10 H 0.1247 0.2944 1.0592 0.136 Uiso 1 1 calc R . .
C11 C 0.1954(3) 0.2667(3) 0.9885(2) 0.1421(17) Uani 1 1 d . . .
H11 H 0.2444 0.2878 1.0144 0.170 Uiso 1 1 calc R B .
C12 C 0.1922(2) 0.2296(2) 0.92304(18) 0.0859(11) Uani 1 1 d . B .
H12 H 0.2423 0.2218 0.9092 0.103 Uiso 1 1 calc R . .
C13 C 0.07437(14) 0.08265(12) 0.79270(17) 0.0300(7) Uani 1 1 d . B .
H13A H 0.0262 0.0878 0.8144 0.036 Uiso 1 1 calc R . .
H13B H 0.0550 0.0649 0.7406 0.036 Uiso 1 1 calc R . .
C14 C 0.15876(17) 0.05085(13) 0.95442(16) 0.0344(7) Uani 1 1 d . B .
C15 C 0.0850(2) 0.05458(15) 0.98048(19) 0.0512(9) Uani 1 1 d . . .
H15 H 0.0329 0.0462 0.9471 0.061 Uiso 1 1 calc R B .
C16 C 0.0931(2) 0.07182(16) 1.0609(2) 0.0598(10) Uani 1 1 d . B .
H16 H 0.0459 0.0706 1.0808 0.072 Uiso 1 1 calc R . .
C17 C 0.1695(2) 0.09009(16) 1.10901(18) 0.0527(9) Uani 1 1 d . . .
H17 H 0.1732 0.1035 1.1598 0.063 Uiso 1 1 calc R B .
C18 C 0.2394(2) 0.0881(2) 1.08067(19) 0.0712(12) Uani 1 1 d . B .
H18 H 0.2909 0.1002 1.1126 0.085 Uiso 1 1 calc R . .
C19 C 0.23447(17) 0.06764(17) 1.00315(17) 0.0480(9) Uani 1 1 d . . .
H19 H 0.2829 0.0656 0.9853 0.058 Uiso 1 1 calc R B .
C20 C 0.09467(18) -0.05240(14) 0.8430(2) 0.0501(9) Uani 1 1 d . B .
C21 C 0.02350(17) -0.06779(15) 0.7862(2) 0.0548(10) Uani 1 1 d . . .
H21 H -0.0001 -0.0354 0.7508 0.066 Uiso 1 1 calc R B .
C22 C -0.0153(2) -0.12857(17) 0.7782(3) 0.0820(14) Uani 1 1 d . B .
H22 H -0.0634 -0.1373 0.7392 0.098 Uiso 1 1 calc R . .
C23 C 0.0247(2) -0.17822(16) 0.8354(2) 0.0798(12) Uani 1 1 d . . .
H23 H 0.0023 -0.2201 0.8318 0.096 Uiso 1 1 calc R B .
C24 C 0.0913(2) -0.16461(15) 0.8916(3) 0.1015(12) Uani 1 1 d . B .
H24 H 0.1137 -0.1965 0.9282 0.122 Uiso 1 1 calc R . .
C25 C 0.1311(2) -0.10010(14) 0.8977(2) 0.0601(9) Uani 1 1 d . . .
H25 H 0.1791 -0.0911 0.9368 0.072 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.0165(8) Uiso 0.506(2) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.066(2) Uiso 0.506(2) 1 d P A 1
H32 H 0.1601 0.2180 0.6207 0.080 Uiso 0.506(2) 1 calc PR A 1
C33 C 0.1336(6) 0.2478(5) 0.5053(6) 0.093(3) Uiso 0.506(2) 1 d P A 1
H33 H 0.0917 0.2769 0.5099 0.112 Uiso 0.506(2) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.0447(14) Uiso 0.506(2) 1 d P A 1
H34 H 0.1216 0.2700 0.3976 0.054 Uiso 0.506(2) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.078(2) Uiso 0.506(2) 1 d P A 1
H35 H 0.2225 0.1953 0.3809 0.093 Uiso 0.506(2) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.0549(17) Uiso 0.506(2) 1 d P A 1
H36 H 0.2929 0.1318 0.4851 0.066 Uiso 0.506(2) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.0114(8) Uiso 0.494(2) 1 d P A 2
C332 C 0.1982(3) 0.2344(3) 0.5795(3) 0.0293(11) Uiso 0.494(2) 1 d P A 2
H332 H 0.2251 0.2508 0.6282 0.035 Uiso 0.494(2) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.0438(14) Uiso 0.494(2) 1 d P A 2
H333 H 0.1543 0.3217 0.5342 0.053 Uiso 0.494(2) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.0348(12) Uiso 0.494(2) 1 d P A 2
H334 H 0.0841 0.2801 0.4131 0.042 Uiso 0.494(2) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.0382(13) Uiso 0.494(2) 1 d P A 2
H335 H 0.0892 0.1691 0.3885 0.046 Uiso 0.494(2) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.0461(15) Uiso 0.494(2) 1 d P A 2
H336 H 0.1637 0.0997 0.4846 0.055 Uiso 0.494(2) 1 calc PR A 2
C37 C 0.3825(2) 0.12117(14) 0.64080(19) 0.0505(9) Uani 1 1 d . . .
C38 C 0.4087(3) 0.09007(19) 0.5834(2) 0.1195(12) Uani 1 1 d . B .
H38 H 0.3702 0.0705 0.5423 0.143 Uiso 1 1 calc R . .
C39 C 0.4983(3) 0.0878(2) 0.5873(3) 0.1250(15) Uani 1 1 d . . .
H39 H 0.5170 0.0668 0.5483 0.150 Uiso 1 1 calc R B .
C40 C 0.5555(3) 0.11674(18) 0.6485(3) 0.0929(14) Uani 1 1 d . B .
H40 H 0.6126 0.1152 0.6508 0.111 Uiso 1 1 calc R . .
C41 C 0.5279(2) 0.14743(15) 0.7052(2) 0.0566(10) Uani 1 1 d . . .
H41 H 0.5667 0.1673 0.7459 0.068 Uiso 1 1 calc R B .
C42 C 0.44343(17) 0.14985(14) 0.70400(18) 0.0428(8) Uani 1 1 d . B .
H42 H 0.4263 0.1702 0.7443 0.051 Uiso 1 1 calc R . .
C43 C 0.23794(16) 0.03606(12) 0.62023(13) 0.0271(7) Uani 1 1 d . A .
H43A H 0.2566 0.0230 0.5748 0.033 Uiso 1 1 calc R . .
H43B H 0.1772 0.0343 0.6070 0.033 Uiso 1 1 calc R . .
C44 C 0.38472(17) -0.04242(13) 0.6916(2) 0.0426(9) Uani 1 1 d . B .
C45 C 0.3968(2) -0.08466(15) 0.6330(3) 0.0780(13) Uani 1 1 d . . .
H45 H 0.3510 -0.1050 0.5999 0.094 Uiso 1 1 calc R B .
C46 C 0.4773(2) -0.0961(2) 0.6242(3) 0.1038(15) Uani 1 1 d . B .
H46 H 0.4848 -0.1221 0.5836 0.125 Uiso 1 1 calc R . .
C47 C 0.5430(3) -0.0701(2) 0.6734(4) 0.120(2) Uani 1 1 d . . .
H47 H 0.5959 -0.0771 0.6650 0.144 Uiso 1 1 calc R B .
C48 C 0.5365(2) -0.03137(17) 0.7395(3) 0.0662(13) Uani 1 1 d . B .
H48 H 0.5837 -0.0160 0.7755 0.079 Uiso 1 1 calc R . .
C49 C 0.45468(18) -0.01802(14) 0.7465(2) 0.0450(9) Uani 1 1 d . . .
H49 H 0.4471 0.0072 0.7878 0.054 Uiso 1 1 calc R B .
C50 C 0.21853(18) -0.09672(13) 0.6743(2) 0.0452(9) Uani 1 1 d . B .
C51 C 0.1631(3) -0.10383(15) 0.6014(3) 0.0858(14) Uani 1 1 d . . .
H51 H 0.1616 -0.0734 0.5622 0.103 Uiso 1 1 calc R B .
C52 C 0.1106(3) -0.15728(18) 0.5890(4) 0.150(2) Uani 1 1 d . B .
H52 H 0.0718 -0.1620 0.5413 0.180 Uiso 1 1 calc R . .
C53 C 0.1142(2) -0.20457(19) 0.6466(4) 0.103(2) Uani 1 1 d . . .
H53 H 0.0791 -0.2408 0.6367 0.124 Uiso 1 1 calc R B .
C54 C 0.1672(2) -0.19747(14) 0.7143(3) 0.0685(13) Uani 1 1 d . B .
H54 H 0.1713 -0.2303 0.7513 0.082 Uiso 1 1 calc R . .
C55 C 0.21839(17) -0.14179(13) 0.73311(19) 0.0405(8) Uani 1 1 d . . .
H55 H 0.2512 -0.1353 0.7834 0.049 Uiso 1 1 calc R B .
C100 C 0.4009(3) 0.1176(2) 0.9084(3) 0.0183(9) Uiso 0.463(5) 1 d P B 1
N100 N 0.3506(2) 0.1294(2) 0.8489(2) 0.0201(8) Uiso 0.463(5) 1 d P B 1
N101 N 0.4116(2) 0.11770(17) 0.89691(19) 0.0164(7) Uiso 0.537(5) 1 d P B 2
C101 C 0.3434(3) 0.1248(2) 0.8568(2) 0.0183(8) Uiso 0.537(5) 1 d P B 2
C200 C 0.41203(16) -0.05895(14) 0.94951(15) 0.0193(5) Uiso 0.822(7) 1 d P . 1
N200 N 0.35668(16) -0.03489(13) 0.90464(14) 0.0293(6) Uiso 0.822(7) 1 d P B 1
N201 N 0.3974(6) -0.0596(5) 0.9572(6) 0.019(2) Uiso 0.178(7) 1 d P . 2
C201 C 0.3538(9) -0.0352(7) 0.8992(8) 0.027(3) Uiso 0.178(7) 1 d P B 2
C1 C 0.04283(14) 0.20767(12) 0.72387(13) 0.0206(8) Uiso 0.589(3) 1 d PG B 1
C2 C 0.0568(2) 0.27294(12) 0.70964(18) 0.0476(13) Uiso 0.589(3) 1 d PG B 1
H2 H 0.1078 0.2924 0.7334 0.057 Uiso 0.589(3) 1 calc PR B 1
C3 C -0.0056(3) 0.30919(15) 0.6599(2) 0.0565(15) Uiso 0.589(3) 1 d PG B 1
H3 H 0.0037 0.3529 0.6503 0.068 Uiso 0.589(3) 1 calc PR B 1
C4 C -0.0818(2) 0.2802(2) 0.6243(2) 0.0591(15) Uiso 0.589(3) 1 d PG B 1
H4 H -0.1235 0.3044 0.5910 0.071 Uiso 0.589(3) 1 calc PR B 1
C5 C -0.09573(17) 0.2149(2) 0.6386(2) 0.077(2) Uiso 0.589(3) 1 d PG B 1
H5 H -0.1467 0.1955 0.6148 0.093 Uiso 0.589(3) 1 calc PR B 1
C6 C -0.03341(16) 0.17865(15) 0.68834(18) 0.0521(14) Uiso 0.589(3) 1 d PG B 1
H6 H -0.0427 0.1350 0.6979 0.063 Uiso 0.589(3) 1 calc PR B 1
C301 C 0.05171(15) 0.21214(13) 0.71001(14) 0.0195(11) Uiso 0.411(3) 1 d PG B 2
C302 C 0.0615(2) 0.27958(13) 0.71337(17) 0.0276(13) Uiso 0.411(3) 1 d PG B 2
H302 H 0.1023 0.2985 0.7533 0.033 Uiso 0.411(3) 1 calc PR B 2
C303 C 0.0105(3) 0.31878(14) 0.6570(2) 0.0170(10) Uiso 0.411(3) 1 d PG B 2
H303 H 0.0171 0.3639 0.6592 0.020 Uiso 0.411(3) 1 calc PR B 2
C304 C -0.0504(3) 0.2906(2) 0.5972(2) 0.0252(12) Uiso 0.411(3) 1 d PG B 2
H304 H -0.0845 0.3168 0.5595 0.030 Uiso 0.411(3) 1 calc PR B 2
C305 C -0.0602(2) 0.2231(2) 0.59389(19) 0.0409(16) Uiso 0.411(3) 1 d PG B 2
H305 H -0.1009 0.2042 0.5539 0.049 Uiso 0.411(3) 1 calc PR B 2
C306 C -0.00916(18) 0.18392(15) 0.65027(16) 0.0247(12) Uiso 0.411(3) 1 d PG B 2
H306 H -0.0157 0.1388 0.6480 0.030 Uiso 0.411(3) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.919(4) . ?
Cu1 C101 1.942(4) . ?
Cu1 P1 2.2637(7) . ?
Cu1 P11 2.2640(7) . ?
Cu1 Cu2 2.8727(4) . ?
Cu2 C201 1.888(13) . ?
Cu2 N200 1.965(2) . ?
Cu2 P2 2.2394(8) . ?
Cu2 P12 2.2457(8) . ?
Cu3 C200 1.813(2) 3_657 ?
Cu3 N101 1.842(3) . ?
Cu3 C100 1.860(4) . ?
Cu3 N201 1.906(10) 3_657 ?
P1 C1 1.785(2) . ?
P1 C7 1.826(3) . ?
P1 C13 1.853(2) . ?
P1 C301 1.884(2) . ?
P2 C14 1.831(3) . ?
P2 C20 1.836(3) . ?
P2 C13 1.842(2) . ?
P11 C31 1.7674(6) . ?
P11 C43 1.821(2) . ?
P11 C37 1.844(3) . ?
P11 C331 1.8932(6) . ?
P12 C44 1.814(3) . ?
P12 C50 1.856(3) . ?
P12 C43 1.861(2) . ?
C7 C12 1.301(4) . ?
C7 C8 1.398(5) . ?
C8 C9 1.387(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.359(8) . ?
C11 C12 1.378(6) . ?
C14 C19 1.372(4) . ?
C14 C15 1.404(5) . ?
C15 C16 1.442(5) . ?
C16 C17 1.384(4) . ?
C17 C18 1.366(5) . ?
C18 C19 1.420(5) . ?
C20 C21 1.378(4) . ?
C20 C25 1.402(4) . ?
C21 C22 1.390(5) . ?
C22 C23 1.471(5) . ?
C23 C24 1.316(5) . ?
C24 C25 1.467(4) . ?
C31 C32 1.3898 . ?
C31 C36 1.3903 . ?
C32 C33 1.423(10) . ?
C33 C34 1.275(11) . ?
C34 C35 1.3900 . ?
C35 C36 1.3898 . ?
C331 C332 1.361(5) . ?
C331 C336 1.3900 . ?
C332 C333 1.378(5) . ?
C333 C334 1.3900 . ?
C334 C335 1.3900 . ?
C335 C336 1.3901 . ?
C37 C38 1.359(6) . ?
C37 C42 1.431(4) . ?
C38 C39 1.461(6) . ?
C39 C40 1.381(6) . ?
C40 C41 1.357(6) . ?
C41 C42 1.387(5) . ?
C44 C49 1.401(4) . ?
C44 C45 1.405(5) . ?
C45 C46 1.391(6) . ?
C46 C47 1.320(6) . ?
C47 C48 1.441(7) . ?
C48 C49 1.410(5) . ?
C50 C55 1.393(5) . ?
C50 C51 1.392(5) . ?
C51 C52 1.379(5) . ?
C52 C53 1.397(7) . ?
C53 C54 1.305(6) . ?
C54 C55 1.408(4) . ?
C100 N100 1.192(5) . ?
N101 C101 1.180(5) . ?
C200 N200 1.160(3) . ?
C200 Cu3 1.813(2) 3_657 ?
N201 C201 1.207(16) . ?
N201 Cu3 1.906(10) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
N100 Cu1 C101 6.65(19) . . ?
N100 Cu1 P1 122.57(13) . . ?
C101 Cu1 P1 117.04(14) . . ?
N100 Cu1 P11 112.93(13) . . ?
C101 Cu1 P11 118.02(14) . . ?
P1 Cu1 P11 124.36(2) . . ?
N100 Cu1 Cu2 68.22(12) . . ?
C101 Cu1 Cu2 64.35(13) . . ?
P1 Cu1 Cu2 100.01(2) . . ?
P11 Cu1 Cu2 96.38(2) . . ?
C201 Cu2 N200 1.7(5) . . ?
C201 Cu2 P2 114.7(5) . . ?
N200 Cu2 P2 113.64(9) . . ?
C201 Cu2 P12 111.2(5) . . ?
N200 Cu2 P12 112.81(8) . . ?
P2 Cu2 P12 124.10(3) . . ?
C201 Cu2 Cu1 133.4(4) . . ?
N200 Cu2 Cu1 132.35(8) . . ?
P2 Cu2 Cu1 83.69(2) . . ?
P12 Cu2 Cu1 87.30(2) . . ?
C200 Cu3 N101 177.93(14) 3_657 . ?
C200 Cu3 C100 171.35(19) 3_657 . ?
N101 Cu3 C100 9.3(2) . . ?
C200 Cu3 N201 9.0(4) 3_657 3_657 ?
N101 Cu3 N201 170.2(4) . 3_657 ?
C100 Cu3 N201 179.2(4) . 3_657 ?
C1 P1 C7 99.12(11) . . ?
C1 P1 C13 102.03(11) . . ?
C7 P1 C13 106.07(13) . . ?
C1 P1 C301 9.81(12) . . ?
C7 P1 C301 105.10(11) . . ?
C13 P1 C301 107.22(11) . . ?
C1 P1 Cu1 125.17(9) . . ?
C7 P1 Cu1 117.33(9) . . ?
C13 P1 Cu1 105.01(8) . . ?
C301 P1 Cu1 115.39(9) . . ?
C14 P2 C20 104.90(15) . . ?
C14 P2 C13 105.95(13) . . ?
C20 P2 C13 104.08(12) . . ?
C14 P2 Cu2 115.96(9) . . ?
C20 P2 Cu2 106.11(10) . . ?
C13 P2 Cu2 118.40(10) . . ?
C31 P11 C43 106.38(7) . . ?
C31 P11 C37 95.01(10) . . ?
C43 P11 C37 104.55(13) . . ?
C31 P11 C331 16.073(5) . . ?
C43 P11 C331 102.50(7) . . ?
C37 P11 C331 111.02(10) . . ?
C31 P11 Cu1 124.86(4) . . ?
C43 P11 Cu1 107.96(9) . . ?
C37 P11 Cu1 115.94(10) . . ?
C331 P11 Cu1 113.50(3) . . ?
C44 P12 C50 104.30(13) . . ?
C44 P12 C43 105.00(14) . . ?
C50 P12 C43 103.92(12) . . ?
C44 P12 Cu2 116.56(11) . . ?
C50 P12 Cu2 107.61(12) . . ?
C43 P12 Cu2 117.94(9) . . ?
C12 C7 C8 119.0(3) . . ?
C12 C7 P1 121.1(3) . . ?
C8 C7 P1 119.9(2) . . ?
C9 C8 C7 118.8(3) . . ?
C8 C9 C10 119.4(4) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 117.6(4) . . ?
C7 C12 C11 124.4(4) . . ?
P2 C13 P1 109.80(11) . . ?
C19 C14 C15 120.2(3) . . ?
C19 C14 P2 121.4(2) . . ?
C15 C14 P2 118.3(2) . . ?
C14 C15 C16 117.7(3) . . ?
C17 C16 C15 121.5(3) . . ?
C18 C17 C16 118.9(3) . . ?
C17 C18 C19 121.0(3) . . ?
C14 C19 C18 120.5(3) . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 P2 125.9(2) . . ?
C25 C20 P2 115.0(2) . . ?
C20 C21 C22 124.3(3) . . ?
C21 C22 C23 115.7(3) . . ?
C24 C23 C22 121.4(3) . . ?
C23 C24 C25 121.3(3) . . ?
C20 C25 C24 118.1(3) . . ?
C32 C31 C36 120.002(2) . . ?
C32 C31 P11 112.47(2) . . ?
C36 C31 P11 127.25(2) . . ?
C31 C32 C33 115.2(5) . . ?
C34 C33 C32 126.3(8) . . ?
C33 C34 C35 118.4(5) . . ?
C36 C35 C34 120.011(2) . . ?
C35 C36 C31 119.996(3) . . ?
C332 C331 C336 118.7(2) . . ?
C332 C331 P11 116.94(19) . . ?
C336 C331 P11 124.274(19) . . ?
C331 C332 C333 123.0(4) . . ?
C332 C333 C334 118.3(2) . . ?
C333 C334 C335 120.012(1) . . ?
C334 C335 C336 119.986(2) . . ?
C331 C336 C335 120.000(3) . . ?
C38 C37 C42 119.2(3) . . ?
C38 C37 P11 122.4(3) . . ?
C42 C37 P11 117.9(3) . . ?
C37 C38 C39 119.0(4) . . ?
C40 C39 C38 120.4(4) . . ?
C41 C40 C39 119.5(4) . . ?
C40 C41 C42 121.7(3) . . ?
C41 C42 C37 120.2(3) . . ?
P11 C43 P12 110.50(11) . . ?
C49 C44 C45 119.3(3) . . ?
C49 C44 P12 118.4(3) . . ?
C45 C44 P12 122.2(2) . . ?
C46 C45 C44 120.0(3) . . ?
C47 C46 C45 120.4(5) . . ?
C46 C47 C48 122.9(4) . . ?
C49 C48 C47 116.4(3) . . ?
C44 C49 C48 120.5(3) . . ?
C55 C50 C51 120.2(3) . . ?
C55 C50 P12 117.3(2) . . ?
C51 C50 P12 121.6(2) . . ?
C52 C51 C50 118.1(4) . . ?
C51 C52 C53 121.5(4) . . ?
C54 C53 C52 119.5(4) . . ?
C53 C54 C55 122.1(4) . . ?
C50 C55 C54 118.1(3) . . ?
N100 C100 Cu3 159.2(5) . . ?
C100 N100 Cu1 166.2(4) . . ?
C101 N101 Cu3 162.1(4) . . ?
N101 C101 Cu1 161.9(4) . . ?
N200 C200 Cu3 174.6(3) . 3_657 ?
C200 N200 Cu2 173.8(3) . . ?
C201 N201 Cu3 156.0(12) . 3_657 ?
N201 C201 Cu2 168.5(14) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 118.44(13) . . ?
C6 C1 P1 121.56(13) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 116.90(12) . . ?
C306 C301 P1 123.10(12) . . ?
C303 C302 C301 120.0 . . ?
C302 C303 C304 120.0 . . ?
C305 C304 C303 120.0 . . ?
C304 C305 C306 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1895180'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.4868(6)
_cell_length_b                   20.5016(8)
_cell_length_c                   17.7554(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.513(2)
_cell_angle_gamma                90.00
_cell_volume                     5809.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    4574
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.05

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.229
_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      125(2)
_diffrn_radiation_wavelength     0.71073
_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            38932
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.45
_reflns_number_total             13089
_reflns_number_gt                7860
_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. 
;

_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)+(0.1475P)²+15.0778P] 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         13089
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.3001
_refine_ls_wR_factor_gt          0.2817
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.002

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
Cu1 Cu 0.251230(16) 0.139861(13) 0.766702(14) 0.02192(7) Uani 1 1 d . . .
Cu2 Cu 0.271362(17) 0.007469(14) 0.821926(16) 0.03037(8) Uani 1 1 d . B .
Cu3 Cu 0.500606(18) 0.089573(15) 0.975302(16) 0.03243(8) Uani 1 1 d . . .
P1 P 0.12498(3) 0.16306(3) 0.78872(3) 0.02269(14) Uani 1 1 d . B .
P2 P 0.15037(4) 0.02635(3) 0.85372(4) 0.03267(17) Uani 1 1 d . . .
P11 P 0.27223(4) 0.11922(3) 0.64754(3) 0.03068(17) Uani 1 1 d . A .
P12 P 0.28086(4) -0.02099(3) 0.70253(4) 0.03075(17) Uani 1 1 d . . .
C7 C 0.12397(16) 0.20432(11) 0.88008(14) 0.0333(7) Uani 1 1 d . . .
C8 C 0.0507(2) 0.21100(17) 0.9032(2) 0.0856(11) Uani 1 1 d . B .
H8 H 0.0009 0.1946 0.8722 0.103 Uiso 1 1 calc R . .
C9 C 0.0511(3) 0.24219(16) 0.9725(2) 0.1293(11) Uani 1 1 d . . .
H9 H 0.0029 0.2441 0.9907 0.155 Uiso 1 1 calc R B .
C10 C 0.1264(3) 0.27081(19) 1.0145(2) 0.1154(17) Uani 1 1 d . B .
H10 H 0.1284 0.2929 1.0607 0.138 Uiso 1 1 calc R . .
C11 C 0.1954(3) 0.2662(2) 0.9878(2) 0.1403(15) Uani 1 1 d . . .
H11 H 0.2445 0.2873 1.0134 0.168 Uiso 1 1 calc R B .
C12 C 0.19272(19) 0.23034(17) 0.92315(17) 0.0909(10) Uani 1 1 d . B .
H12 H 0.2424 0.2238 0.9085 0.109 Uiso 1 1 calc R . .
C13 C 0.07488(14) 0.08267(10) 0.79283(16) 0.0336(7) Uani 1 1 d . B .
H13A H 0.0267 0.0878 0.8143 0.040 Uiso 1 1 calc R . .
H13B H 0.0557 0.0650 0.7407 0.040 Uiso 1 1 calc R . .
C14 C 0.15803(15) 0.05098(11) 0.95494(15) 0.0348(7) Uani 1 1 d . B .
C15 C 0.0850(2) 0.05484(15) 0.98048(18) 0.0574(9) Uani 1 1 d . . .
H15 H 0.0327 0.0470 0.9470 0.069 Uiso 1 1 calc R B .
C16 C 0.09360(19) 0.07142(14) 1.06024(18) 0.0542(9) Uani 1 1 d . B .
H16 H 0.0465 0.0702 1.0801 0.065 Uiso 1 1 calc R . .
C17 C 0.16926(19) 0.08912(14) 1.10837(17) 0.0541(9) Uani 1 1 d . . .
H17 H 0.1724 0.1023 1.1591 0.065 Uiso 1 1 calc R B .
C18 C 0.2398(2) 0.08737(19) 1.08151(16) 0.0694(11) Uani 1 1 d . B .
H18 H 0.2912 0.0992 1.1139 0.083 Uiso 1 1 calc R . .
C19 C 0.23420(17) 0.06714(16) 1.00273(16) 0.0529(9) Uani 1 1 d . . .
H19 H 0.2822 0.0651 0.9844 0.063 Uiso 1 1 calc R B .
C20 C 0.09509(17) -0.05219(14) 0.84404(19) 0.0535(9) Uani 1 1 d . B .
C21 C 0.02411(16) -0.06714(13) 0.7859(2) 0.0569(10) Uani 1 1 d . . .
H21 H 0.0012 -0.0348 0.7501 0.068 Uiso 1 1 calc R B .
C22 C -0.0145(2) -0.12748(17) 0.7782(2) 0.0772(12) Uani 1 1 d . B .
H22 H -0.0625 -0.1359 0.7391 0.093 Uiso 1 1 calc R . .
C23 C 0.0243(2) -0.17785(15) 0.8349(2) 0.0783(12) Uani 1 1 d . . .
H23 H 0.0012 -0.2195 0.8310 0.094 Uiso 1 1 calc R B .
C24 C 0.0917(2) -0.16458(16) 0.8915(3) 0.1121(13) Uani 1 1 d . B .
H24 H 0.1144 -0.1967 0.9276 0.135 Uiso 1 1 calc R . .
C25 C 0.1309(2) -0.10000(13) 0.89800(19) 0.0600(9) Uani 1 1 d . . .
H25 H 0.1787 -0.0911 0.9373 0.072 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.0204(8) Uiso 0.498(2) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.104(3) Uiso 0.498(2) 1 d P A 1
H32 H 0.1626 0.2191 0.6215 0.124 Uiso 0.498(2) 1 calc PR A 1
C33 C 0.1292(7) 0.2463(6) 0.5054(6) 0.120(4) Uiso 0.498(2) 1 d P A 1
H33 H 0.0834 0.2716 0.5086 0.144 Uiso 0.498(2) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.0499(14) Uiso 0.498(2) 1 d P A 1
H34 H 0.1240 0.2715 0.3982 0.060 Uiso 0.498(2) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.087(2) Uiso 0.498(2) 1 d P A 1
H35 H 0.2224 0.1953 0.3810 0.104 Uiso 0.498(2) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.0580(16) Uiso 0.498(2) 1 d P A 1
H36 H 0.2929 0.1318 0.4851 0.070 Uiso 0.498(2) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.0158(7) Uiso 0.502(2) 1 d P A 2
C332 C 0.1971(3) 0.2338(2) 0.5792(3) 0.0348(11) Uiso 0.502(2) 1 d P A 2
H332 H 0.2228 0.2500 0.6283 0.042 Uiso 0.502(2) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.0462(13) Uiso 0.502(2) 1 d P A 2
H333 H 0.1550 0.3217 0.5342 0.055 Uiso 0.502(2) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.0376(11) Uiso 0.502(2) 1 d P A 2
H334 H 0.0841 0.2801 0.4131 0.045 Uiso 0.502(2) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.0484(14) Uiso 0.502(2) 1 d P A 2
H335 H 0.0892 0.1692 0.3885 0.058 Uiso 0.502(2) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.0499(14) Uiso 0.502(2) 1 d P A 2
H336 H 0.1637 0.0998 0.4846 0.060 Uiso 0.502(2) 1 calc PR A 2
C37 C 0.38172(18) 0.12131(13) 0.64097(17) 0.0518(8) Uani 1 1 d . . .
C38 C 0.4081(3) 0.08971(18) 0.5836(2) 0.1309(12) Uani 1 1 d . B .
H38 H 0.3702 0.0689 0.5431 0.157 Uiso 1 1 calc R . .
C39 C 0.4979(3) 0.0896(2) 0.5879(3) 0.1298(15) Uani 1 1 d . . .
H39 H 0.5170 0.0702 0.5483 0.156 Uiso 1 1 calc R B .
C40 C 0.5535(3) 0.11731(17) 0.6488(3) 0.0944(14) Uani 1 1 d . B .
H40 H 0.6106 0.1154 0.6517 0.113 Uiso 1 1 calc R . .
C41 C 0.52642(19) 0.14713(15) 0.7041(2) 0.0632(10) Uani 1 1 d . . .
H41 H 0.5654 0.1667 0.7448 0.076 Uiso 1 1 calc R B .
C42 C 0.44314(17) 0.15030(13) 0.70371(18) 0.0499(9) Uani 1 1 d . B .
H42 H 0.4267 0.1712 0.7440 0.060 Uiso 1 1 calc R . .
C43 C 0.23777(15) 0.03619(11) 0.62119(12) 0.0309(7) Uani 1 1 d . A .
H43A H 0.2561 0.0230 0.5757 0.037 Uiso 1 1 calc R . .
H43B H 0.1770 0.0344 0.6081 0.037 Uiso 1 1 calc R . .
C44 C 0.38425(16) -0.04145(12) 0.69144(18) 0.0448(9) Uani 1 1 d . B .
C45 C 0.3966(2) -0.08406(15) 0.6339(2) 0.0752(12) Uani 1 1 d . . .
H45 H 0.3507 -0.1042 0.6008 0.090 Uiso 1 1 calc R B .
C46 C 0.4775(2) -0.09687(18) 0.6256(3) 0.1012(14) Uani 1 1 d . B .
H46 H 0.4853 -0.1241 0.5861 0.121 Uiso 1 1 calc R . .
C47 C 0.5430(2) -0.06946(19) 0.6750(4) 0.127(2) Uani 1 1 d . . .
H47 H 0.5960 -0.0761 0.6670 0.152 Uiso 1 1 calc R B .
C48 C 0.5358(2) -0.03084(15) 0.7389(2) 0.0684(12) Uani 1 1 d . B .
H48 H 0.5832 -0.0149 0.7742 0.082 Uiso 1 1 calc R . .
C49 C 0.45500(17) -0.01711(13) 0.74796(19) 0.0471(9) Uani 1 1 d . . .
H49 H 0.4480 0.0074 0.7900 0.057 Uiso 1 1 calc R B .
C50 C 0.21875(17) -0.09619(12) 0.67446(18) 0.0450(9) Uani 1 1 d . B .
C51 C 0.1637(2) -0.10347(15) 0.6013(2) 0.0814(12) Uani 1 1 d . . .
H51 H 0.1618 -0.0729 0.5623 0.098 Uiso 1 1 calc R B .
C52 C 0.1119(3) -0.15743(18) 0.5886(3) 0.1400(18) Uani 1 1 d . B .
H52 H 0.0738 -0.1626 0.5406 0.168 Uiso 1 1 calc R . .
C53 C 0.1156(2) -0.20449(18) 0.6465(3) 0.1027(19) Uani 1 1 d . . .
H53 H 0.0811 -0.2410 0.6359 0.123 Uiso 1 1 calc R B .
C54 C 0.16788(18) -0.19761(14) 0.7163(2) 0.0679(12) Uani 1 1 d . B .
H54 H 0.1712 -0.2296 0.7541 0.081 Uiso 1 1 calc R . .
C55 C 0.21837(17) -0.14125(12) 0.73261(17) 0.0433(8) Uani 1 1 d . . .
H55 H 0.2516 -0.1343 0.7826 0.052 Uiso 1 1 calc R B .
C100 C 0.4009(3) 0.1161(3) 0.9118(3) 0.0399(12) Uiso 0.505(4) 1 d P B 1
N100 N 0.3488(2) 0.12914(18) 0.8481(2) 0.0270(8) Uiso 0.505(4) 1 d P B 1
N101 N 0.41048(17) 0.11824(14) 0.89727(15) 0.0067(6) Uiso 0.495(4) 1 d P B 2
C101 C 0.3455(3) 0.1255(2) 0.8592(2) 0.0221(9) Uiso 0.495(4) 1 d P B 2
C200 C 0.41197(17) -0.05998(14) 0.94892(15) 0.0280(6) Uiso 0.834(4) 1 d P . 1
N200 N 0.35637(14) -0.03484(12) 0.90607(13) 0.0310(5) Uiso 0.834(4) 1 d P B 1
N201 N 0.4007(4) -0.0559(4) 0.9587(4) 0.0000(15) Uiso 0.166(4) 1 d P . 2
C201 C 0.3545(7) -0.0362(6) 0.8928(7) 0.018(2) Uiso 0.166(4) 1 d P B 2
C1 C 0.04196(14) 0.20784(12) 0.72438(13) 0.0292(9) Uiso 0.544(2) 1 d PG B 1
C2 C 0.0578(2) 0.27230(13) 0.70842(18) 0.077(2) Uiso 0.544(2) 1 d PG B 1
H2 H 0.1096 0.2909 0.7312 0.092 Uiso 0.544(2) 1 calc PR B 1
C3 C -0.0038(3) 0.30894(15) 0.6583(2) 0.0667(17) Uiso 0.544(2) 1 d PG B 1
H3 H 0.0068 0.3521 0.6477 0.080 Uiso 0.544(2) 1 calc PR B 1
C4 C -0.0811(2) 0.2811(2) 0.6242(2) 0.0568(14) Uiso 0.544(2) 1 d PG B 1
H4 H -0.1223 0.3056 0.5907 0.068 Uiso 0.544(2) 1 calc PR B 1
C5 C -0.09695(17) 0.2167(2) 0.6402(2) 0.0696(18) Uiso 0.544(2) 1 d PG B 1
H5 H -0.1487 0.1980 0.6174 0.084 Uiso 0.544(2) 1 calc PR B 1
C6 C -0.03541(16) 0.18001(16) 0.69026(18) 0.0402(11) Uiso 0.544(2) 1 d PG B 1
H6 H -0.0460 0.1369 0.7009 0.048 Uiso 0.544(2) 1 calc PR B 1
C301 C 0.05143(12) 0.21163(10) 0.71168(11) 0.0154(8) Uiso 0.456(2) 1 d PG B 2
C302 C 0.06134(17) 0.27899(10) 0.71467(15) 0.0160(8) Uiso 0.456(2) 1 d PG B 2
H302 H 0.1022 0.2979 0.7544 0.019 Uiso 0.456(2) 1 calc PR B 2
C303 C 0.0102(2) 0.31801(12) 0.65821(19) 0.0271(10) Uiso 0.456(2) 1 d PG B 2
H303 H 0.0168 0.3631 0.6602 0.033 Uiso 0.456(2) 1 calc PR B 2
C304 C -0.0508(2) 0.28968(17) 0.59877(19) 0.0432(14) Uiso 0.456(2) 1 d PG B 2
H304 H -0.0851 0.3158 0.5610 0.052 Uiso 0.456(2) 1 calc PR B 2
C305 C -0.0608(2) 0.22232(18) 0.59577(17) 0.0459(15) Uiso 0.456(2) 1 d PG B 2
H305 H -0.1016 0.2034 0.5560 0.055 Uiso 0.456(2) 1 calc PR B 2
C306 C -0.00962(16) 0.18330(13) 0.65223(14) 0.0282(11) Uiso 0.456(2) 1 d PG B 2
H306 H -0.0162 0.1382 0.6502 0.034 Uiso 0.456(2) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.887(3) . ?
Cu1 C101 1.980(4) . ?
Cu1 P1 2.2626(6) . ?
Cu1 P11 2.2678(7) . ?
Cu1 Cu2 2.8767(4) . ?
Cu2 C201 1.844(11) . ?
Cu2 N200 1.975(2) . ?
Cu2 P2 2.2388(8) . ?
Cu2 P12 2.2417(8) . ?
Cu3 C200 1.812(2) 3_657 ?
Cu3 C100 1.827(5) . ?
Cu3 N101 1.855(2) . ?
Cu3 N201 1.882(7) 3_657 ?
P1 C1 1.799(2) . ?
P1 C7 1.833(3) . ?
P1 C13 1.853(2) . ?
P1 C301 1.8714(19) . ?
P2 C20 1.837(3) . ?
P2 C13 1.838(2) . ?
P2 C14 1.841(3) . ?
P11 C31 1.7716(6) . ?
P11 C43 1.818(2) . ?
P11 C37 1.838(3) . ?
P11 C331 1.8953(6) . ?
P12 C44 1.813(3) . ?
P12 C50 1.849(3) . ?
P12 C43 1.858(2) . ?
C7 C12 1.311(4) . ?
C7 C8 1.376(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.408(6) . ?
C10 C11 1.340(7) . ?
C11 C12 1.355(5) . ?
C14 C19 1.368(3) . ?
C14 C15 1.391(4) . ?
C15 C16 1.428(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.363(5) . ?
C18 C19 1.440(4) . ?
C20 C21 1.387(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.471(5) . ?
C23 C24 1.327(5) . ?
C24 C25 1.465(4) . ?
C31 C32 1.3917 . ?
C31 C36 1.3923 . ?
C32 C33 1.427(11) . ?
C33 C34 1.310(12) . ?
C34 C35 1.3919 . ?
C35 C36 1.3905 . ?
C331 C332 1.352(5) . ?
C331 C336 1.3906 . ?
C332 C333 1.376(5) . ?
C333 C334 1.3906 . ?
C334 C335 1.3915 . ?
C335 C336 1.3909 . ?
C37 C38 1.367(5) . ?
C37 C42 1.433(4) . ?
C38 C39 1.462(6) . ?
C39 C40 1.355(6) . ?
C40 C41 1.326(6) . ?
C41 C42 1.373(4) . ?
C44 C45 1.397(5) . ?
C44 C49 1.425(4) . ?
C45 C46 1.403(5) . ?
C46 C47 1.333(6) . ?
C47 C48 1.413(7) . ?
C48 C49 1.410(5) . ?
C50 C55 1.387(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.381(5) . ?
C52 C53 1.400(7) . ?
C53 C54 1.329(6) . ?
C54 C55 1.411(4) . ?
C100 N100 1.266(6) . ?
N101 C101 1.124(5) . ?
C200 N200 1.155(3) . ?
C200 Cu3 1.812(2) 3_657 ?
N201 C201 1.291(13) . ?
N201 Cu3 1.882(7) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
N100 Cu1 C101 6.23(19) . . ?
N100 Cu1 P1 122.48(12) . . ?
C101 Cu1 P1 116.93(14) . . ?
N100 Cu1 P11 113.12(12) . . ?
C101 Cu1 P11 118.32(14) . . ?
P1 Cu1 P11 124.24(2) . . ?
N100 Cu1 Cu2 68.02(11) . . ?
C101 Cu1 Cu2 65.00(13) . . ?
P1 Cu1 Cu2 99.902(18) . . ?
P11 Cu1 Cu2 96.336(18) . . ?
C201 Cu2 N200 5.7(4) . . ?
C201 Cu2 P2 118.0(4) . . ?
N200 Cu2 P2 113.17(8) . . ?
C201 Cu2 P12 107.6(4) . . ?
N200 Cu2 P12 113.37(8) . . ?
P2 Cu2 P12 124.14(3) . . ?
C201 Cu2 Cu1 133.9(4) . . ?
N200 Cu2 Cu1 132.20(7) . . ?
P2 Cu2 Cu1 83.617(19) . . ?
P12 Cu2 Cu1 87.287(19) . . ?
C200 Cu3 C100 169.3(2) 3_657 . ?
C200 Cu3 N101 178.91(13) 3_657 . ?
C100 Cu3 N101 10.5(2) . . ?
C200 Cu3 N201 9.0(3) 3_657 3_657 ?
C100 Cu3 N201 175.5(3) . 3_657 ?
N101 Cu3 N201 170.7(3) . 3_657 ?
C1 P1 C7 98.76(11) . . ?
C1 P1 C13 101.72(11) . . ?
C7 P1 C13 105.82(12) . . ?
C1 P1 C301 9.57(11) . . ?
C7 P1 C301 104.67(10) . . ?
C13 P1 C301 106.77(10) . . ?
C1 P1 Cu1 125.72(9) . . ?
C7 P1 Cu1 117.56(8) . . ?
C13 P1 Cu1 104.97(8) . . ?
C301 P1 Cu1 116.18(8) . . ?
C20 P2 C13 104.41(11) . . ?
C20 P2 C14 104.05(14) . . ?
C13 P2 C14 105.83(12) . . ?
C20 P2 Cu2 106.10(10) . . ?
C13 P2 Cu2 118.37(10) . . ?
C14 P2 Cu2 116.50(8) . . ?
C31 P11 C43 106.69(7) . . ?
C31 P11 C37 94.64(9) . . ?
C43 P11 C37 104.71(12) . . ?
C31 P11 C331 16.086(5) . . ?
C43 P11 C331 102.77(7) . . ?
C37 P11 C331 110.66(9) . . ?
C31 P11 Cu1 125.11(3) . . ?
C43 P11 Cu1 107.69(8) . . ?
C37 P11 Cu1 115.90(9) . . ?
C331 P11 Cu1 113.77(3) . . ?
C44 P12 C50 104.48(12) . . ?
C44 P12 C43 104.38(13) . . ?
C50 P12 C43 103.80(11) . . ?
C44 P12 Cu2 116.95(10) . . ?
C50 P12 Cu2 107.86(11) . . ?
C43 P12 Cu2 117.86(8) . . ?
C12 C7 C8 118.7(3) . . ?
C12 C7 P1 120.4(2) . . ?
C8 C7 P1 120.8(2) . . ?
C7 C8 C9 120.1(3) . . ?
C8 C9 C10 118.0(4) . . ?
C11 C10 C9 119.8(4) . . ?
C10 C11 C12 119.2(4) . . ?
C7 C12 C11 123.7(3) . . ?
P2 C13 P1 109.83(11) . . ?
C19 C14 C15 121.3(3) . . ?
C19 C14 P2 120.0(2) . . ?
C15 C14 P2 118.73(18) . . ?
C14 C15 C16 117.2(3) . . ?
C17 C16 C15 121.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 119.7(3) . . ?
C14 C19 C18 119.8(3) . . ?
C21 C20 C25 119.3(3) . . ?
C21 C20 P2 124.7(2) . . ?
C25 C20 P2 115.9(2) . . ?
C22 C21 C20 123.6(3) . . ?
C21 C22 C23 116.8(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 120.9(3) . . ?
C20 C25 C24 118.6(3) . . ?
C32 C31 C36 120.062(1) . . ?
C32 C31 P11 112.21(2) . . ?
C36 C31 P11 127.44(2) . . ?
C31 C32 C33 116.7(5) . . ?
C34 C33 C32 123.3(9) . . ?
C33 C34 C35 119.4(5) . . ?
C36 C35 C34 119.977(3) . . ?
C35 C36 C31 119.971(2) . . ?
C332 C331 C336 118.26(19) . . ?
C332 C331 P11 117.35(19) . . ?
C336 C331 P11 124.323(18) . . ?
C331 C332 C333 124.0(3) . . ?
C332 C333 C334 117.6(2) . . ?
C333 C334 C335 120.0 . . ?
C336 C335 C334 120.008(2) . . ?
C331 C336 C335 119.963(3) . . ?
C38 C37 C42 118.7(3) . . ?
C38 C37 P11 122.5(2) . . ?
C42 C37 P11 118.3(2) . . ?
C37 C38 C39 118.0(3) . . ?
C40 C39 C38 121.0(4) . . ?
C41 C40 C39 119.8(4) . . ?
C40 C41 C42 122.7(3) . . ?
C41 C42 C37 119.7(3) . . ?
P11 C43 P12 110.90(11) . . ?
C45 C44 C49 119.4(3) . . ?
C45 C44 P12 122.5(2) . . ?
C49 C44 P12 117.9(2) . . ?
C44 C45 C46 120.7(3) . . ?
C47 C46 C45 119.1(4) . . ?
C46 C47 C48 123.2(4) . . ?
C49 C48 C47 118.4(3) . . ?
C48 C49 C44 118.7(3) . . ?
C55 C50 C51 119.9(3) . . ?
C55 C50 P12 117.4(2) . . ?
C51 C50 P12 121.9(2) . . ?
C52 C51 C50 118.1(3) . . ?
C51 C52 C53 121.4(4) . . ?
C54 C53 C52 120.7(3) . . ?
C53 C54 C55 119.3(3) . . ?
C50 C55 C54 120.4(3) . . ?
N100 C100 Cu3 156.7(5) . . ?
C100 N100 Cu1 165.1(4) . . ?
C101 N101 Cu3 162.8(3) . . ?
N101 C101 Cu1 161.8(4) . . ?
N200 C200 Cu3 172.0(3) . 3_657 ?
C200 N200 Cu2 171.7(3) . . ?
C201 N201 Cu3 154.2(8) . 3_657 ?
N201 C201 Cu2 159.9(10) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 117.57(13) . . ?
C6 C1 P1 122.43(13) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 116.89(10) . . ?
C306 C301 P1 123.09(10) . . ?
C303 C302 C301 120.0 . . ?
C302 C303 C304 120.0 . . ?
C305 C304 C303 120.0 . . ?
C304 C305 C306 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1895182'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5201(7)
_cell_length_b                   20.5304(9)
_cell_length_c                   17.7924(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.643(2)
_cell_angle_gamma                90.00
_cell_volume                     5838.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4209
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.93

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.223
_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     0.71073
_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            39101
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.45
_reflns_number_total             13156
_reflns_number_gt                7494
_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. 
;

_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)+(0.1479P)²+0.0000P] 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         13156
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2841
_refine_ls_wR_factor_gt          0.2656
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu 0.25142(5) 0.13998(4) 0.76722(4) 0.0241(2) Uani 1 1 d . . .
Cu2 Cu 0.27133(5) 0.00758(4) 0.82232(5) 0.0313(3) Uani 1 1 d . B .
Cu3 Cu 0.50072(6) 0.08952(5) 0.97522(5) 0.0364(3) Uani 1 1 d . . .
P1 P 0.12528(10) 0.16318(9) 0.78904(10) 0.0240(4) Uani 1 1 d . B .
P2 P 0.15045(12) 0.02642(9) 0.85397(12) 0.0329(5) Uani 1 1 d . . .
P11 P 0.27197(13) 0.11940(9) 0.64797(10) 0.0318(5) Uani 1 1 d . A .
P12 P 0.28034(12) -0.02072(9) 0.70288(12) 0.0316(4) Uani 1 1 d . . .
C7 C 0.1251(5) 0.2047(3) 0.8803(4) 0.0336(17) Uani 1 1 d . . .
C8 C 0.0504(9) 0.2112(5) 0.9025(8) 0.089(4) Uani 1 1 d . B .
H8 H 0.0005 0.1950 0.8716 0.107 Uiso 1 1 calc R . .
C9 C 0.0527(13) 0.2427(5) 0.9724(11) 0.124(7) Uani 1 1 d . . .
H9 H 0.0047 0.2449 0.9907 0.149 Uiso 1 1 calc R B .
C10 C 0.1260(13) 0.2705(8) 1.0143(7) 0.116(7) Uani 1 1 d . B .
H10 H 0.1279 0.2905 1.0616 0.139 Uiso 1 1 calc R . .
C11 C 0.1970(10) 0.2686(8) 0.9861(8) 0.132(8) Uani 1 1 d . . .
H11 H 0.2447 0.2921 1.0098 0.158 Uiso 1 1 calc R B .
C12 C 0.1940(6) 0.2312(6) 0.9231(6) 0.083(4) Uani 1 1 d . B .
H12 H 0.2437 0.2238 0.9090 0.100 Uiso 1 1 calc R . .
C13 C 0.0749(4) 0.0830(3) 0.7930(5) 0.0329(17) Uani 1 1 d . B .
H13A H 0.0269 0.0882 0.8145 0.039 Uiso 1 1 calc R . .
H13B H 0.0555 0.0654 0.7410 0.039 Uiso 1 1 calc R . .
C14 C 0.1581(5) 0.0506(3) 0.9549(4) 0.0325(16) Uani 1 1 d . B .
C15 C 0.0860(6) 0.0545(5) 0.9817(6) 0.055(2) Uani 1 1 d . . .
H15 H 0.0337 0.0463 0.9486 0.066 Uiso 1 1 calc R B .
C16 C 0.0942(7) 0.0716(5) 1.0610(6) 0.061(3) Uani 1 1 d . B .
H16 H 0.0473 0.0705 1.0808 0.073 Uiso 1 1 calc R . .
C17 C 0.1696(7) 0.0894(5) 1.1082(6) 0.058(3) Uani 1 1 d . . .
H17 H 0.1730 0.1037 1.1585 0.070 Uiso 1 1 calc R B .
C18 C 0.2400(7) 0.0861(6) 1.0814(6) 0.071(3) Uani 1 1 d . B .
H18 H 0.2917 0.0964 1.1142 0.085 Uiso 1 1 calc R . .
C19 C 0.2345(5) 0.0670(5) 1.0036(5) 0.051(2) Uani 1 1 d . . .
H19 H 0.2825 0.0656 0.9853 0.061 Uiso 1 1 calc R B .
C20 C 0.0943(6) -0.0516(4) 0.8431(6) 0.049(2) Uani 1 1 d . B .
C21 C 0.0239(6) -0.0668(4) 0.7860(7) 0.056(3) Uani 1 1 d . . .
H21 H 0.0008 -0.0347 0.7501 0.068 Uiso 1 1 calc R B .
C22 C -0.0144(7) -0.1267(5) 0.7790(8) 0.073(3) Uani 1 1 d . B .
H22 H -0.0628 -0.1348 0.7402 0.087 Uiso 1 1 calc R . .
C23 C 0.0232(9) -0.1766(5) 0.8341(8) 0.080(4) Uani 1 1 d . . .
H23 H 0.0003 -0.2182 0.8300 0.097 Uiso 1 1 calc R B .
C24 C 0.0905(10) -0.1631(5) 0.8904(10) 0.101(6) Uani 1 1 d . B .
H24 H 0.1133 -0.1954 0.9261 0.121 Uiso 1 1 calc R . .
C25 C 0.1299(7) -0.0995(4) 0.8984(7) 0.061(3) Uani 1 1 d . . .
H25 H 0.1769 -0.0906 0.9384 0.073 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.024(3) Uiso 0.499(11) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.087(9) Uiso 0.499(11) 1 d P A 1
H32 H 0.1617 0.2189 0.6210 0.105 Uiso 0.499(11) 1 calc PR A 1
C33 C 0.1301(19) 0.2471(15) 0.5034(18) 0.107(10) Uiso 0.499(11) 1 d P A 1
H33 H 0.0852 0.2735 0.5063 0.129 Uiso 0.499(11) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.058(5) Uiso 0.499(11) 1 d P A 1
H34 H 0.1236 0.2710 0.3980 0.070 Uiso 0.499(11) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.095(8) Uiso 0.499(11) 1 d P A 1
H35 H 0.2223 0.1953 0.3811 0.113 Uiso 0.499(11) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.069(6) Uiso 0.499(11) 1 d P A 1
H36 H 0.2928 0.1319 0.4852 0.082 Uiso 0.499(11) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.015(3) Uiso 0.501(11) 1 d P A 2
C332 C 0.2004(11) 0.2342(9) 0.5800(10) 0.042(4) Uiso 0.501(11) 1 d P A 2
H332 H 0.2294 0.2506 0.6280 0.050 Uiso 0.501(11) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.049(5) Uiso 0.501(11) 1 d P A 2
H333 H 0.1533 0.3215 0.5344 0.059 Uiso 0.501(11) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.039(4) Uiso 0.501(11) 1 d P A 2
H334 H 0.0841 0.2801 0.4131 0.047 Uiso 0.501(11) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.051(5) Uiso 0.501(11) 1 d P A 2
H335 H 0.0892 0.1692 0.3886 0.061 Uiso 0.501(11) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.054(5) Uiso 0.501(11) 1 d P A 2
H336 H 0.1637 0.0998 0.4846 0.065 Uiso 0.501(11) 1 calc PR A 2
C37 C 0.3808(6) 0.1217(4) 0.6407(6) 0.050(2) Uani 1 1 d . . .
C38 C 0.4056(11) 0.0906(6) 0.5825(9) 0.129(7) Uani 1 1 d . B .
H38 H 0.3668 0.0711 0.5415 0.155 Uiso 1 1 calc R . .
C39 C 0.4970(12) 0.0889(7) 0.5869(11) 0.125(7) Uani 1 1 d . . .
H39 H 0.5161 0.0682 0.5482 0.150 Uiso 1 1 calc R B .
C40 C 0.5521(10) 0.1177(5) 0.6475(11) 0.098(5) Uani 1 1 d . B .
H40 H 0.6091 0.1162 0.6501 0.117 Uiso 1 1 calc R . .
C41 C 0.5263(7) 0.1478(5) 0.7030(8) 0.071(3) Uani 1 1 d . . .
H41 H 0.5655 0.1680 0.7430 0.085 Uiso 1 1 calc R B .
C42 C 0.4422(5) 0.1503(4) 0.7034(6) 0.048(2) Uani 1 1 d . B .
H42 H 0.4260 0.1704 0.7441 0.058 Uiso 1 1 calc R . .
C43 C 0.2375(5) 0.0365(3) 0.6215(4) 0.0314(16) Uani 1 1 d . A .
H43A H 0.2558 0.0233 0.5762 0.038 Uiso 1 1 calc R . .
H43B H 0.1768 0.0348 0.6083 0.038 Uiso 1 1 calc R . .
C44 C 0.3843(5) -0.0415(4) 0.6923(6) 0.045(2) Uani 1 1 d . B .
C45 C 0.3967(6) -0.0840(5) 0.6350(7) 0.073(4) Uani 1 1 d . . .
H45 H 0.3511 -0.1043 0.6018 0.087 Uiso 1 1 calc R B .
C46 C 0.4779(7) -0.0959(6) 0.6274(10) 0.101(5) Uani 1 1 d . B .
H46 H 0.4863 -0.1226 0.5878 0.121 Uiso 1 1 calc R . .
C47 C 0.5428(9) -0.0685(6) 0.6774(13) 0.138(8) Uani 1 1 d . . .
H47 H 0.5960 -0.0754 0.6702 0.165 Uiso 1 1 calc R B .
C48 C 0.5353(6) -0.0303(5) 0.7398(8) 0.074(4) Uani 1 1 d . B .
H48 H 0.5822 -0.0141 0.7753 0.089 Uiso 1 1 calc R . .
C49 C 0.4538(5) -0.0168(4) 0.7472(6) 0.046(2) Uani 1 1 d . . .
H49 H 0.4463 0.0084 0.7884 0.055 Uiso 1 1 calc R B .
C50 C 0.2183(5) -0.0953(4) 0.6755(6) 0.045(2) Uani 1 1 d . B .
C51 C 0.1652(7) -0.1034(4) 0.6015(7) 0.076(4) Uani 1 1 d . . .
H51 H 0.1655 -0.0736 0.5622 0.091 Uiso 1 1 calc R B .
C52 C 0.1112(8) -0.1574(6) 0.5877(10) 0.127(7) Uani 1 1 d . B .
H52 H 0.0728 -0.1626 0.5398 0.153 Uiso 1 1 calc R . .
C53 C 0.1159(7) -0.2039(5) 0.6476(10) 0.103(6) Uani 1 1 d . . .
H53 H 0.0809 -0.2400 0.6386 0.123 Uiso 1 1 calc R B .
C54 C 0.1685(6) -0.1967(4) 0.7149(8) 0.068(3) Uani 1 1 d . B .
H54 H 0.1736 -0.2297 0.7515 0.081 Uiso 1 1 calc R . .
C55 C 0.2182(5) -0.1404(4) 0.7340(6) 0.044(2) Uani 1 1 d . . .
H55 H 0.2502 -0.1335 0.7845 0.053 Uiso 1 1 calc R B .
C100 C 0.4018(14) 0.1184(9) 0.9114(15) 0.022(5) Uiso 0.52(8) 1 d P B 1
N100 N 0.3468(16) 0.1272(13) 0.8510(17) 0.018(7) Uiso 0.52(8) 1 d P B 1
N101 N 0.4122(12) 0.1181(7) 0.8960(13) 0.016(5) Uiso 0.48(8) 1 d P B 2
C101 C 0.350(4) 0.128(3) 0.859(3) 0.05(2) Uiso 0.48(8) 1 d P B 2
C200 C 0.4119(10) -0.0591(6) 0.9503(7) 0.025(3) Uiso 0.84(6) 1 d P . 1
N200 N 0.3572(7) -0.0344(6) 0.9051(8) 0.030(4) Uiso 0.84(6) 1 d P B 1
N201 N 0.395(4) -0.058(2) 0.957(3) 0.013(14) Uiso 0.16(6) 1 d P . 2
C201 C 0.349(6) -0.037(4) 0.888(6) 0.05(2) Uiso 0.16(6) 1 d P B 2
C1 C 0.0439(7) 0.2073(6) 0.7248(7) 0.030(5) Uiso 0.536(16) 1 d PG B 1
C2 C 0.0600(7) 0.2714(7) 0.7079(10) 0.074(10) Uiso 0.536(16) 1 d PG B 1
H2 H 0.1119 0.2899 0.7302 0.089 Uiso 0.536(16) 1 calc PR B 1
C3 C -0.0015(10) 0.3078(5) 0.6576(10) 0.070(8) Uiso 0.536(16) 1 d PG B 1
H3 H 0.0093 0.3507 0.6463 0.084 Uiso 0.536(16) 1 calc PR B 1
C4 C -0.0791(8) 0.2802(5) 0.6243(7) 0.055(5) Uiso 0.536(16) 1 d PG B 1
H4 H -0.1202 0.3046 0.5907 0.066 Uiso 0.536(16) 1 calc PR B 1
C5 C -0.0952(6) 0.2161(6) 0.6413(8) 0.060(5) Uiso 0.536(16) 1 d PG B 1
H5 H -0.1471 0.1977 0.6190 0.072 Uiso 0.536(16) 1 calc PR B 1
C6 C -0.0337(7) 0.1797(5) 0.6915(7) 0.046(4) Uiso 0.536(16) 1 d PG B 1
H6 H -0.0444 0.1368 0.7029 0.056 Uiso 0.536(16) 1 calc PR B 1
C301 C 0.0513(6) 0.2118(5) 0.7134(6) 0.018(5) Uiso 0.464(16) 1 d PG B 2
C302 C 0.0615(7) 0.2791(5) 0.7154(6) 0.021(5) Uiso 0.464(16) 1 d PG B 2
H302 H 0.1024 0.2983 0.7549 0.026 Uiso 0.464(16) 1 calc PR B 2
C303 C 0.0106(8) 0.3176(4) 0.6584(7) 0.031(5) Uiso 0.464(16) 1 d PG B 2
H303 H 0.0174 0.3626 0.6597 0.037 Uiso 0.464(16) 1 calc PR B 2
C304 C -0.0505(8) 0.2889(5) 0.5993(6) 0.043(5) Uiso 0.464(16) 1 d PG B 2
H304 H -0.0845 0.3147 0.5612 0.052 Uiso 0.464(16) 1 calc PR B 2
C305 C -0.0607(7) 0.2217(5) 0.5974(7) 0.057(6) Uiso 0.464(16) 1 d PG B 2
H305 H -0.1015 0.2025 0.5579 0.068 Uiso 0.464(16) 1 calc PR B 2
C306 C -0.0098(7) 0.1832(4) 0.6544(7) 0.030(4) Uiso 0.464(16) 1 d PG B 2
H306 H -0.0166 0.1382 0.6531 0.036 Uiso 0.464(16) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.89(3) . ?
Cu1 C101 2.01(6) . ?
Cu1 P1 2.265(2) . ?
Cu1 P11 2.272(2) . ?
Cu1 Cu2 2.8801(12) . ?
Cu2 C201 1.75(9) . ?
Cu2 N200 1.967(12) . ?
Cu2 P2 2.241(2) . ?
Cu2 P12 2.244(2) . ?
Cu3 C200 1.806(12) 3_657 ?
Cu3 C100 1.837(17) . ?
Cu3 N101 1.852(14) . ?
Cu3 N201 1.94(5) 3_657 ?
P1 C1 1.777(9) . ?
P1 C7 1.834(7) . ?
P1 C13 1.853(7) . ?
P1 C301 1.863(8) . ?
P2 C13 1.844(7) . ?
P2 C20 1.837(8) . ?
P2 C14 1.836(8) . ?
P11 C31 1.7767(18) . ?
P11 C43 1.818(7) . ?
P11 C37 1.835(9) . ?
P11 C331 1.8978(18) . ?
P12 C44 1.825(8) . ?
P12 C50 1.839(8) . ?
P12 C43 1.860(7) . ?
C7 C12 1.316(12) . ?
C7 C8 1.395(14) . ?
C8 C9 1.393(18) . ?
C9 C10 1.37(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.350(14) . ?
C14 C19 1.381(11) . ?
C14 C15 1.393(12) . ?
C15 C16 1.426(13) . ?
C16 C17 1.365(13) . ?
C17 C18 1.365(15) . ?
C18 C19 1.420(14) . ?
C20 C21 1.373(13) . ?
C20 C25 1.408(13) . ?
C21 C22 1.374(13) . ?
C22 C23 1.446(17) . ?
C23 C24 1.325(19) . ?
C24 C25 1.450(14) . ?
C31 C32 1.3944 . ?
C31 C36 1.3958 . ?
C32 C33 1.46(3) . ?
C33 C34 1.27(3) . ?
C34 C35 1.3946 . ?
C35 C36 1.3919 . ?
C331 C332 1.360(18) . ?
C331 C336 1.3920 . ?
C332 C333 1.400(16) . ?
C333 C334 1.3920 . ?
C334 C335 1.3935 . ?
C335 C336 1.3922 . ?
C37 C38 1.364(14) . ?
C37 C42 1.430(13) . ?
C38 C39 1.49(2) . ?
C39 C40 1.36(2) . ?
C40 C41 1.324(17) . ?
C41 C42 1.391(13) . ?
C44 C45 1.395(13) . ?
C44 C49 1.401(11) . ?
C45 C46 1.403(14) . ?
C46 C47 1.333(19) . ?
C47 C48 1.39(2) . ?
C48 C49 1.413(13) . ?
C50 C55 1.393(12) . ?
C50 C51 1.394(12) . ?
C51 C52 1.405(13) . ?
C52 C53 1.418(19) . ?
C53 C54 1.297(16) . ?
C54 C55 1.409(12) . ?
C100 N100 1.23(3) . ?
N101 C101 1.09(5) . ?
C200 N200 1.164(15) . ?
C200 Cu3 1.806(12) 3_657 ?
N201 C201 1.35(11) . ?
N201 Cu3 1.94(5) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
N100 Cu1 C101 2(2) . . ?
N100 Cu1 P1 120.8(10) . . ?
C101 Cu1 P1 118.5(15) . . ?
N100 Cu1 P11 114.7(10) . . ?
C101 Cu1 P11 117.2(15) . . ?
P1 Cu1 P11 124.09(7) . . ?
N100 Cu1 Cu2 66.5(8) . . ?
C101 Cu1 Cu2 66.7(15) . . ?
P1 Cu1 Cu2 99.85(6) . . ?
P11 Cu1 Cu2 96.39(6) . . ?
C201 Cu2 N200 7(3) . . ?
C201 Cu2 P2 118(3) . . ?
N200 Cu2 P2 114.0(4) . . ?
C201 Cu2 P12 107(3) . . ?
N200 Cu2 P12 112.8(4) . . ?
P2 Cu2 P12 124.00(8) . . ?
C201 Cu2 Cu1 136(3) . . ?
N200 Cu2 Cu1 131.8(3) . . ?
P2 Cu2 Cu1 83.70(6) . . ?
P12 Cu2 Cu1 87.20(6) . . ?
C200 Cu3 C100 170.5(12) 3_657 . ?
C200 Cu3 N101 177.5(9) 3_657 . ?
C100 Cu3 N101 11.2(7) . . ?
C200 Cu3 N201 9.3(18) 3_657 3_657 ?
C100 Cu3 N201 179.2(15) . 3_657 ?
N101 Cu3 N201 169(2) . 3_657 ?
C1 P1 C7 99.3(5) . . ?
C1 P1 C13 101.7(5) . . ?
C7 P1 C13 106.1(4) . . ?
C1 P1 C301 8.3(7) . . ?
C7 P1 C301 104.0(5) . . ?
C13 P1 C301 106.6(4) . . ?
C1 P1 Cu1 125.2(5) . . ?
C7 P1 Cu1 117.2(3) . . ?
C13 P1 Cu1 105.1(2) . . ?
C301 P1 Cu1 116.9(4) . . ?
C13 P2 C20 103.9(4) . . ?
C13 P2 C14 105.9(4) . . ?
C20 P2 C14 104.2(4) . . ?
C13 P2 Cu2 118.3(3) . . ?
C20 P2 Cu2 106.3(3) . . ?
C14 P2 Cu2 116.6(3) . . ?
C31 P11 C43 106.5(2) . . ?
C31 P11 C37 93.9(3) . . ?
C43 P11 C37 104.7(4) . . ?
C31 P11 C331 16.110(17) . . ?
C43 P11 C331 102.6(2) . . ?
C37 P11 C331 110.0(3) . . ?
C31 P11 Cu1 125.56(10) . . ?
C43 P11 Cu1 107.7(2) . . ?
C37 P11 Cu1 116.2(3) . . ?
C331 P11 Cu1 114.21(10) . . ?
C44 P12 C50 104.7(4) . . ?
C44 P12 C43 104.5(4) . . ?
C50 P12 C43 104.1(3) . . ?
C44 P12 Cu2 116.6(3) . . ?
C50 P12 Cu2 107.5(3) . . ?
C43 P12 Cu2 118.0(3) . . ?
C12 C7 C8 119.6(9) . . ?
C12 C7 P1 120.7(7) . . ?
C8 C7 P1 119.7(7) . . ?
C7 C8 C9 118.2(13) . . ?
C8 C9 C10 119.9(13) . . ?
C11 C10 C9 120.1(11) . . ?
C10 C11 C12 117.4(14) . . ?
C7 C12 C11 124.1(12) . . ?
P2 C13 P1 109.8(3) . . ?
C19 C14 C15 119.7(8) . . ?
C19 C14 P2 120.4(6) . . ?
C15 C14 P2 119.9(6) . . ?
C14 C15 C16 118.5(9) . . ?
C17 C16 C15 121.3(10) . . ?
C18 C17 C16 119.8(10) . . ?
C17 C18 C19 120.4(10) . . ?
C14 C19 C18 120.1(9) . . ?
C21 C20 C25 119.0(8) . . ?
C21 C20 P2 125.9(7) . . ?
C25 C20 P2 115.1(7) . . ?
C22 C21 C20 123.7(11) . . ?
C21 C22 C23 117.6(11) . . ?
C24 C23 C22 119.9(10) . . ?
C23 C24 C25 122.2(14) . . ?
C20 C25 C24 117.5(12) . . ?
C32 C31 C36 120.144(1) . . ?
C32 C31 P11 111.81(7) . . ?
C36 C31 P11 127.76(7) . . ?
C31 C32 C33 115.6(13) . . ?
C34 C33 C32 124(2) . . ?
C33 C34 C35 119.9(14) . . ?
C36 C35 C34 119.908(2) . . ?
C35 C36 C31 119.957(3) . . ?
C332 C331 C336 119.5(7) . . ?
C332 C331 P11 115.8(7) . . ?
C336 C331 P11 124.51(6) . . ?
C331 C332 C333 122.0(13) . . ?
C332 C333 C334 118.5(8) . . ?
C333 C334 C335 120.045(1) . . ?
C336 C335 C334 120.021(2) . . ?
C331 C336 C335 119.932(3) . . ?
C38 C37 C42 119.6(11) . . ?
C38 C37 P11 122.0(9) . . ?
C42 C37 P11 118.0(7) . . ?
C37 C38 C39 117.8(13) . . ?
C40 C39 C38 119.8(12) . . ?
C41 C40 C39 121.2(14) . . ?
C40 C41 C42 122.1(13) . . ?
C41 C42 C37 119.6(10) . . ?
P11 C43 P12 110.9(3) . . ?
C45 C44 C49 119.4(8) . . ?
C45 C44 P12 122.5(7) . . ?
C49 C44 P12 118.0(7) . . ?
C44 C45 C46 119.9(9) . . ?
C47 C46 C45 119.4(11) . . ?
C46 C47 C48 123.5(11) . . ?
C49 C48 C47 117.7(11) . . ?
C48 C49 C44 119.7(9) . . ?
C55 C50 C51 120.5(8) . . ?
C55 C50 P12 117.4(7) . . ?
C51 C50 P12 121.6(7) . . ?
C52 C51 C50 118.6(10) . . ?
C51 C52 C53 119.1(11) . . ?
C54 C53 C52 121.0(11) . . ?
C53 C54 C55 122.0(11) . . ?
C50 C55 C54 118.3(10) . . ?
N100 C100 Cu3 159(3) . . ?
C100 N100 Cu1 172(3) . . ?
C101 N101 Cu3 164(4) . . ?
N101 C101 Cu1 164(5) . . ?
N200 C200 Cu3 174.3(12) . 3_657 ?
C200 N200 Cu2 174.8(15) . . ?
C201 N201 Cu3 152(6) . 3_657 ?
N201 C201 Cu2 158(8) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 117.8(8) . . ?
C6 C1 P1 122.2(8) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 117.5(6) . . ?
C306 C301 P1 122.5(6) . . ?
C301 C302 C303 120.0 . . ?
C304 C303 C302 120.0 . . ?
C303 C304 C305 120.0 . . ?
C306 C305 C304 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1895183'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6264(8)
_cell_length_b                   20.5858(11)
_cell_length_c                   17.9032(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.128(3)
_cell_angle_gamma                90.00
_cell_volume                     5915.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3521
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.70

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.207
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_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            39645
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.42
_reflns_number_total             13319
_reflns_number_gt                6324
_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. 
;

_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)+(0.0867P)²+0.0000P] 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         13319
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_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
Cu1 Cu 0.25156(4) 0.14089(3) 0.76924(4) 0.03370(18) Uani 1 1 d . . .
Cu2 Cu 0.27030(4) 0.00780(3) 0.82376(4) 0.03759(19) Uani 1 1 d . B .
Cu3 Cu 0.50130(4) 0.08950(3) 0.97523(4) 0.0490(2) Uani 1 1 d . . .
P1 P 0.12637(8) 0.16382(6) 0.79103(8) 0.0321(3) Uani 1 1 d . B .
P2 P 0.15055(8) 0.02730(7) 0.85505(8) 0.0355(3) Uani 1 1 d . . .
P11 P 0.27019(9) 0.12059(7) 0.65011(8) 0.0382(4) Uani 1 1 d . A .
P12 P 0.27896(9) -0.01965(6) 0.70452(8) 0.0356(3) Uani 1 1 d . . .
C7 C 0.1263(3) 0.2055(2) 0.8807(3) 0.0359(13) Uani 1 1 d . . .
C8 C 0.0564(5) 0.2115(3) 0.9083(5) 0.084(2) Uani 1 1 d . B .
H8 H 0.0060 0.1937 0.8805 0.100 Uiso 1 1 calc R . .
C9 C 0.0610(8) 0.2441(4) 0.9772(6) 0.107(4) Uani 1 1 d . . .
H9 H 0.0137 0.2463 0.9957 0.128 Uiso 1 1 calc R B .
C10 C 0.1292(8) 0.2716(5) 1.0166(5) 0.113(4) Uani 1 1 d . B .
H10 H 0.1308 0.2924 1.0631 0.136 Uiso 1 1 calc R . .
C11 C 0.2002(6) 0.2696(5) 0.9885(5) 0.123(4) Uani 1 1 d . . .
H11 H 0.2486 0.2915 1.0139 0.147 Uiso 1 1 calc R B .
C12 C 0.1969(4) 0.2346(4) 0.9227(4) 0.083(3) Uani 1 1 d . B .
H12 H 0.2451 0.2307 0.9060 0.100 Uiso 1 1 calc R . .
C13 C 0.0764(3) 0.0849(2) 0.7955(3) 0.0367(13) Uani 1 1 d . B .
H13A H 0.0559 0.0676 0.7436 0.044 Uiso 1 1 calc R . .
H13B H 0.0292 0.0905 0.8172 0.044 Uiso 1 1 calc R . .
C14 C 0.1580(3) 0.0507(2) 0.9553(3) 0.0371(13) Uani 1 1 d . B .
C15 C 0.0877(4) 0.0541(3) 0.9830(4) 0.0615(18) Uani 1 1 d . . .
H15 H 0.0355 0.0452 0.9501 0.074 Uiso 1 1 calc R B .
C16 C 0.0947(5) 0.0708(3) 1.0596(5) 0.071(2) Uani 1 1 d . B .
H16 H 0.0478 0.0701 1.0787 0.085 Uiso 1 1 calc R . .
C17 C 0.1707(5) 0.0885(3) 1.1074(4) 0.069(2) Uani 1 1 d . . .
H17 H 0.1746 0.1022 1.1577 0.083 Uiso 1 1 calc R B .
C18 C 0.2406(5) 0.0860(4) 1.0805(4) 0.080(2) Uani 1 1 d . B .
H18 H 0.2922 0.0970 1.1129 0.096 Uiso 1 1 calc R . .
C19 C 0.2343(4) 0.0664(3) 1.0031(4) 0.0587(18) Uani 1 1 d . . .
H19 H 0.2817 0.0643 0.9849 0.070 Uiso 1 1 calc R B .
C20 C 0.0941(4) -0.0502(3) 0.8450(4) 0.0490(15) Uani 1 1 d . B .
C21 C 0.0228(4) -0.0638(3) 0.7860(4) 0.0578(18) Uani 1 1 d . . .
H21 H -0.0003 -0.0317 0.7503 0.069 Uiso 1 1 calc R B .
C22 C -0.0138(4) -0.1243(3) 0.7799(4) 0.065(2) Uani 1 1 d . B .
H22 H -0.0612 -0.1325 0.7402 0.078 Uiso 1 1 calc R . .
C23 C 0.0192(6) -0.1730(3) 0.8323(5) 0.079(2) Uani 1 1 d . . .
H23 H -0.0055 -0.2139 0.8278 0.095 Uiso 1 1 calc R B .
C24 C 0.0873(6) -0.1602(3) 0.8895(5) 0.081(2) Uani 1 1 d . B .
H24 H 0.1087 -0.1925 0.9255 0.097 Uiso 1 1 calc R . .
C25 C 0.1278(5) -0.0992(3) 0.8968(4) 0.0599(18) Uani 1 1 d . . .
H25 H 0.1763 -0.0920 0.9358 0.072 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.036(3) Uiso 0.390(8) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.141(13) Uiso 0.390(8) 1 d P A 1
H32 H 0.1698 0.2237 0.6224 0.170 Uiso 0.390(8) 1 calc PR A 1
C33 C 0.116(2) 0.2397(16) 0.504(2) 0.178(14) Uiso 0.390(8) 1 d P A 1
H33 H 0.0629 0.2533 0.5033 0.213 Uiso 0.390(8) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.101(8) Uiso 0.390(8) 1 d P A 1
H34 H 0.1311 0.2762 0.4021 0.121 Uiso 0.390(8) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.200(16) Uiso 0.390(8) 1 d P A 1
H35 H 0.2221 0.1955 0.3814 0.240 Uiso 0.390(8) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.115(9) Uiso 0.390(8) 1 d P A 1
H36 H 0.2926 0.1320 0.4855 0.139 Uiso 0.390(8) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.0279(19) Uiso 0.610(8) 1 d P A 2
C332 C 0.2044(7) 0.2352(6) 0.5810(7) 0.060(3) Uiso 0.610(8) 1 d P A 2
H332 H 0.2368 0.2519 0.6274 0.072 Uiso 0.610(8) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.059(3) Uiso 0.610(8) 1 d P A 2
H333 H 0.1511 0.3211 0.5345 0.071 Uiso 0.610(8) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.052(3) Uiso 0.610(8) 1 d P A 2
H334 H 0.0841 0.2800 0.4131 0.062 Uiso 0.610(8) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.074(4) Uiso 0.610(8) 1 d P A 2
H335 H 0.0893 0.1693 0.3887 0.089 Uiso 0.610(8) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.063(3) Uiso 0.610(8) 1 d P A 2
H336 H 0.1637 0.1000 0.4846 0.076 Uiso 0.610(8) 1 calc PR A 2
C37 C 0.3785(4) 0.1224(3) 0.6419(4) 0.0572(18) Uani 1 1 d . . .
C38 C 0.4017(7) 0.0932(4) 0.5808(6) 0.116(4) Uani 1 1 d . B .
H38 H 0.3626 0.0751 0.5391 0.140 Uiso 1 1 calc R . .
C39 C 0.4910(9) 0.0925(5) 0.5853(8) 0.134(5) Uani 1 1 d . . .
H39 H 0.5100 0.0724 0.5466 0.161 Uiso 1 1 calc R B .
C40 C 0.5455(7) 0.1209(5) 0.6452(9) 0.115(4) Uani 1 1 d . B .
H40 H 0.6018 0.1206 0.6464 0.138 Uiso 1 1 calc R . .
C41 C 0.5223(5) 0.1491(4) 0.7026(7) 0.090(3) Uani 1 1 d . . .
H41 H 0.5622 0.1684 0.7427 0.108 Uiso 1 1 calc R B .
C42 C 0.4407(4) 0.1504(3) 0.7037(4) 0.0553(18) Uani 1 1 d . B .
H42 H 0.4256 0.1697 0.7450 0.066 Uiso 1 1 calc R . .
C43 C 0.2362(3) 0.0368(2) 0.6243(3) 0.0386(14) Uani 1 1 d . A .
H43A H 0.2542 0.0235 0.5793 0.046 Uiso 1 1 calc R . .
H43B H 0.1758 0.0349 0.6110 0.046 Uiso 1 1 calc R . .
C44 C 0.3823(3) -0.0407(3) 0.6945(4) 0.0478(16) Uani 1 1 d . B .
C45 C 0.3933(5) -0.0819(3) 0.6361(5) 0.075(2) Uani 1 1 d . . .
H45 H 0.3477 -0.1011 0.6019 0.090 Uiso 1 1 calc R B .
C46 C 0.4735(6) -0.0935(4) 0.6300(6) 0.105(3) Uani 1 1 d . B .
H46 H 0.4809 -0.1206 0.5908 0.125 Uiso 1 1 calc R . .
C47 C 0.5416(5) -0.0667(4) 0.6794(7) 0.110(4) Uani 1 1 d . . .
H47 H 0.5943 -0.0740 0.6724 0.132 Uiso 1 1 calc R B .
C48 C 0.5322(4) -0.0285(4) 0.7405(6) 0.085(3) Uani 1 1 d . B .
H48 H 0.5785 -0.0111 0.7758 0.102 Uiso 1 1 calc R . .
C49 C 0.4507(4) -0.0165(3) 0.7481(4) 0.0563(18) Uani 1 1 d . . .
H49 H 0.4434 0.0079 0.7896 0.068 Uiso 1 1 calc R B .
C50 C 0.2162(3) -0.0931(3) 0.6759(4) 0.0458(15) Uani 1 1 d . B .
C51 C 0.1646(5) -0.1027(3) 0.6024(4) 0.085(3) Uani 1 1 d . . .
H51 H 0.1641 -0.0730 0.5632 0.102 Uiso 1 1 calc R B .
C52 C 0.1134(5) -0.1576(4) 0.5880(6) 0.108(4) Uani 1 1 d . B .
H52 H 0.0776 -0.1639 0.5391 0.130 Uiso 1 1 calc R . .
C53 C 0.1154(4) -0.2023(3) 0.6453(6) 0.081(3) Uani 1 1 d . . .
H53 H 0.0811 -0.2386 0.6350 0.097 Uiso 1 1 calc R B .
C54 C 0.1665(4) -0.1939(3) 0.7161(5) 0.067(2) Uani 1 1 d . B .
H54 H 0.1680 -0.2249 0.7542 0.081 Uiso 1 1 calc R . .
C55 C 0.2172(4) -0.1394(3) 0.7333(4) 0.0485(16) Uani 1 1 d . . .
H55 H 0.2517 -0.1337 0.7829 0.058 Uiso 1 1 calc R B .
C100 C 0.4008(14) 0.1170(10) 0.9131(14) 0.038(6) Uiso 0.41(4) 1 d P B 1
N100 N 0.3492(17) 0.1324(13) 0.8521(16) 0.037(10) Uiso 0.41(4) 1 d P B 1
N101 N 0.4109(7) 0.1187(5) 0.8980(8) 0.030(4) Uiso 0.59(4) 1 d P B 2
C101 C 0.3488(14) 0.1257(11) 0.8580(13) 0.031(7) Uiso 0.59(4) 1 d P B 2
C200 C 0.4122(8) -0.0574(6) 0.9492(7) 0.037(4) Uiso 0.76(5) 1 d P . 1
N200 N 0.3515(7) -0.0358(5) 0.9070(6) 0.042(4) Uiso 0.76(5) 1 d P B 1
N201 N 0.3990(19) -0.0603(14) 0.9583(18) 0.030(10) Uiso 0.24(5) 1 d P . 2
C201 C 0.364(2) -0.0308(16) 0.898(2) 0.025(9) Uiso 0.24(5) 1 d P B 2
C1 C 0.0444(5) 0.2069(5) 0.7216(5) 0.053(6) Uiso 0.551(12) 1 d PG B 1
C2 C 0.0648(5) 0.2683(5) 0.7001(7) 0.072(4) Uiso 0.551(12) 1 d PG B 1
H2 H 0.1184 0.2845 0.7198 0.087 Uiso 0.551(12) 1 calc PR B 1
C3 C 0.0052(7) 0.3056(4) 0.6492(7) 0.102(7) Uiso 0.551(12) 1 d PG B 1
H3 H 0.0189 0.3467 0.6348 0.122 Uiso 0.551(12) 1 calc PR B 1
C4 C -0.0749(6) 0.2815(4) 0.6198(5) 0.066(4) Uiso 0.551(12) 1 d PG B 1
H4 H -0.1149 0.3065 0.5857 0.079 Uiso 0.551(12) 1 calc PR B 1
C5 C -0.0954(5) 0.2201(4) 0.6413(6) 0.077(4) Uiso 0.551(12) 1 d PG B 1
H5 H -0.1490 0.2039 0.6216 0.092 Uiso 0.551(12) 1 calc PR B 1
C6 C -0.0358(6) 0.1828(3) 0.6922(6) 0.055(3) Uiso 0.551(12) 1 d PG B 1
H6 H -0.0494 0.1416 0.7066 0.066 Uiso 0.551(12) 1 calc PR B 1
C301 C 0.0518(5) 0.2129(3) 0.7176(4) 0.019(4) Uiso 0.449(12) 1 d PG B 2
C302 C 0.0614(5) 0.2800(4) 0.7205(5) 0.023(3) Uiso 0.449(12) 1 d PG B 2
H302 H 0.1017 0.2990 0.7606 0.028 Uiso 0.449(12) 1 calc PR B 2
C303 C 0.0109(5) 0.3187(3) 0.6636(5) 0.040(4) Uiso 0.449(12) 1 d PG B 2
H303 H 0.0174 0.3636 0.6656 0.048 Uiso 0.449(12) 1 calc PR B 2
C304 C -0.0493(6) 0.2903(4) 0.6038(5) 0.066(5) Uiso 0.449(12) 1 d PG B 2
H304 H -0.0831 0.3162 0.5657 0.079 Uiso 0.449(12) 1 calc PR B 2
C305 C -0.0590(6) 0.2232(4) 0.6008(5) 0.054(4) Uiso 0.449(12) 1 d PG B 2
H305 H -0.0992 0.2042 0.5608 0.065 Uiso 0.449(12) 1 calc PR B 2
C306 C -0.0084(6) 0.1845(3) 0.6578(5) 0.037(3) Uiso 0.449(12) 1 d PG B 2
H306 H -0.0149 0.1396 0.6558 0.045 Uiso 0.449(12) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.90(3) . ?
Cu1 C101 1.97(2) . ?
Cu1 P1 2.2652(15) . ?
Cu1 P11 2.2725(17) . ?
Cu1 Cu2 2.8978(9) . ?
Cu2 C201 1.93(3) . ?
Cu2 N200 1.949(10) . ?
Cu2 P2 2.2409(16) . ?
Cu2 P12 2.2490(17) . ?
Cu3 C100 1.838(19) . ?
Cu3 C200 1.822(11) 3_657 ?
Cu3 N101 1.857(10) . ?
Cu3 N201 1.87(3) 3_657 ?
P1 C1 1.818(7) . ?
P1 C7 1.821(5) . ?
P1 C13 1.836(5) . ?
P1 C301 1.854(6) . ?
P2 C20 1.836(6) . ?
P2 C14 1.831(6) . ?
P2 C13 1.837(5) . ?
P11 C31 1.7939(14) . ?
P11 C43 1.837(5) . ?
P11 C37 1.844(7) . ?
P11 C331 1.8998(13) . ?
P12 C44 1.825(6) . ?
P12 C50 1.832(6) . ?
P12 C43 1.839(5) . ?
C7 C12 1.357(8) . ?
C7 C8 1.381(9) . ?
C8 C9 1.389(11) . ?
C9 C10 1.299(12) . ?
C10 C11 1.401(14) . ?
C11 C12 1.369(10) . ?
C14 C19 1.372(7) . ?
C14 C15 1.385(9) . ?
C15 C16 1.389(9) . ?
C16 C17 1.378(9) . ?
C17 C18 1.370(11) . ?
C18 C19 1.419(9) . ?
C20 C25 1.384(8) . ?
C20 C21 1.396(8) . ?
C21 C22 1.378(8) . ?
C22 C23 1.384(10) . ?
C23 C24 1.340(10) . ?
C24 C25 1.416(9) . ?
C31 C32 1.4021 . ?
C31 C36 1.4068 . ?
C32 C33 1.46(3) . ?
C33 C34 1.42(4) . ?
C34 C35 1.4024 . ?
C35 C36 1.3944 . ?
C331 C332 1.382(12) . ?
C331 C336 1.3948 . ?
C332 C333 1.424(10) . ?
C333 C334 1.3948 . ?
C334 C335 1.3976 . ?
C335 C336 1.3947 . ?
C37 C38 1.389(10) . ?
C37 C42 1.425(9) . ?
C38 C39 1.466(14) . ?
C39 C40 1.344(15) . ?
C40 C41 1.323(14) . ?
C41 C42 1.361(9) . ?
C44 C45 1.394(9) . ?
C44 C49 1.376(8) . ?
C45 C46 1.388(10) . ?
C46 C47 1.358(11) . ?
C47 C48 1.389(11) . ?
C48 C49 1.419(9) . ?
C50 C55 1.400(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.398(9) . ?
C52 C53 1.372(11) . ?
C53 C54 1.340(10) . ?
C54 C55 1.389(8) . ?
C100 N100 1.24(3) . ?
N101 C101 1.10(2) . ?
C200 N200 1.179(16) . ?
C200 Cu3 1.822(11) 3_657 ?
N201 C201 1.25(5) . ?
N201 Cu3 1.87(3) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
N100 Cu1 C101 4.7(14) . . ?
N100 Cu1 P1 121.4(9) . . ?
C101 Cu1 P1 119.4(7) . . ?
N100 Cu1 P11 114.7(9) . . ?
C101 Cu1 P11 116.3(7) . . ?
P1 Cu1 P11 123.81(5) . . ?
N100 Cu1 Cu2 69.8(8) . . ?
C101 Cu1 Cu2 65.5(6) . . ?
P1 Cu1 Cu2 99.32(4) . . ?
P11 Cu1 Cu2 96.50(4) . . ?
C201 Cu2 N200 9.2(12) . . ?
C201 Cu2 P2 120.7(12) . . ?
N200 Cu2 P2 112.0(4) . . ?
C201 Cu2 P12 108.0(11) . . ?
N200 Cu2 P12 114.0(3) . . ?
P2 Cu2 P12 124.30(6) . . ?
C201 Cu2 Cu1 128.1(11) . . ?
N200 Cu2 Cu1 133.2(3) . . ?
P2 Cu2 Cu1 83.71(4) . . ?
P12 Cu2 Cu1 86.89(4) . . ?
C100 Cu3 C200 167.8(10) . 3_657 ?
C100 Cu3 N101 11.0(8) . . ?
C200 Cu3 N101 177.5(6) 3_657 . ?
C100 Cu3 N201 177.4(15) . 3_657 ?
C200 Cu3 N201 9.6(12) 3_657 3_657 ?
N101 Cu3 N201 171.5(13) . 3_657 ?
C1 P1 C7 101.5(4) . . ?
C1 P1 C13 101.2(4) . . ?
C7 P1 C13 105.9(3) . . ?
C1 P1 C301 6.2(5) . . ?
C7 P1 C301 102.4(3) . . ?
C13 P1 C301 106.7(3) . . ?
C1 P1 Cu1 122.9(3) . . ?
C7 P1 Cu1 117.53(18) . . ?
C13 P1 Cu1 105.62(18) . . ?
C301 P1 Cu1 117.8(3) . . ?
C20 P2 C14 103.0(3) . . ?
C20 P2 C13 104.8(3) . . ?
C14 P2 C13 105.3(3) . . ?
C20 P2 Cu2 106.5(2) . . ?
C14 P2 Cu2 117.08(18) . . ?
C13 P2 Cu2 118.38(19) . . ?
C31 P11 C43 106.25(16) . . ?
C31 P11 C37 92.0(2) . . ?
C43 P11 C37 104.0(3) . . ?
C31 P11 C331 16.248(12) . . ?
C43 P11 C331 102.58(16) . . ?
C37 P11 C331 108.2(2) . . ?
C31 P11 Cu1 127.88(8) . . ?
C43 P11 Cu1 107.45(18) . . ?
C37 P11 Cu1 116.5(2) . . ?
C331 P11 Cu1 116.48(7) . . ?
C44 P12 C50 104.9(3) . . ?
C44 P12 C43 104.8(3) . . ?
C50 P12 C43 103.1(2) . . ?
C44 P12 Cu2 116.6(2) . . ?
C50 P12 Cu2 107.5(2) . . ?
C43 P12 Cu2 118.33(19) . . ?
C12 C7 C8 116.7(6) . . ?
C12 C7 P1 119.8(5) . . ?
C8 C7 P1 123.5(5) . . ?
C7 C8 C9 120.3(8) . . ?
C10 C9 C8 122.0(10) . . ?
C11 C10 C9 119.4(9) . . ?
C12 C11 C10 118.4(8) . . ?
C11 C12 C7 123.0(8) . . ?
P1 C13 P2 110.7(2) . . ?
C19 C14 C15 119.6(6) . . ?
C19 C14 P2 119.3(5) . . ?
C15 C14 P2 121.1(4) . . ?
C14 C15 C16 120.3(6) . . ?
C17 C16 C15 120.4(7) . . ?
C18 C17 C16 119.7(7) . . ?
C17 C18 C19 120.0(7) . . ?
C14 C19 C18 119.8(7) . . ?
C25 C20 C21 118.4(6) . . ?
C25 C20 P2 117.4(5) . . ?
C21 C20 P2 124.1(5) . . ?
C22 C21 C20 120.8(6) . . ?
C21 C22 C23 120.9(7) . . ?
C24 C23 C22 118.7(7) . . ?
C23 C24 C25 122.2(8) . . ?
C20 C25 C24 119.0(7) . . ?
C32 C31 C36 120.464(2) . . ?
C32 C31 P11 109.61(5) . . ?
C36 C31 P11 129.65(5) . . ?
C31 C32 C33 118.6(15) . . ?
C34 C33 C32 114(2) . . ?
C33 C34 C35 120.5(14) . . ?
C36 C35 C34 119.634(3) . . ?
C35 C36 C31 119.910(3) . . ?
C332 C331 C336 121.0(5) . . ?
C332 C331 P11 113.2(5) . . ?
C336 C331 P11 125.63(4) . . ?
C331 C332 C333 119.0(9) . . ?
C332 C333 C334 119.7(5) . . ?
C333 C334 C335 120.095(1) . . ?
C336 C335 C334 120.038(2) . . ?
C335 C336 C331 119.865(4) . . ?
C38 C37 C42 119.4(7) . . ?
C38 C37 P11 122.2(6) . . ?
C42 C37 P11 118.2(5) . . ?
C37 C38 C39 116.6(9) . . ?
C40 C39 C38 120.1(10) . . ?
C41 C40 C39 122.6(11) . . ?
C40 C41 C42 120.9(10) . . ?
C41 C42 C37 120.3(8) . . ?
P11 C43 P12 111.5(2) . . ?
C45 C44 C49 119.8(6) . . ?
C45 C44 P12 121.9(5) . . ?
C49 C44 P12 118.2(5) . . ?
C44 C45 C46 118.8(7) . . ?
C47 C46 C45 122.3(8) . . ?
C46 C47 C48 119.8(7) . . ?
C49 C48 C47 118.7(7) . . ?
C48 C49 C44 120.4(7) . . ?
C55 C50 C51 119.1(6) . . ?
C55 C50 P12 117.4(4) . . ?
C51 C50 P12 123.4(5) . . ?
C50 C51 C52 119.2(7) . . ?
C53 C52 C51 120.6(7) . . ?
C54 C53 C52 120.5(7) . . ?
C53 C54 C55 120.8(7) . . ?
C54 C55 C50 119.8(6) . . ?
N100 C100 Cu3 157(3) . . ?
C100 N100 Cu1 165(3) . . ?
C101 N101 Cu3 165.0(18) . . ?
N101 C101 Cu1 167(2) . . ?
N200 C200 Cu3 172.1(16) . 3_657 ?
C200 N200 Cu2 165.9(15) . . ?
C201 N201 Cu3 148(4) . 3_657 ?
N201 C201 Cu2 155(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 116.0(6) . . ?
C6 C1 P1 123.9(6) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 117.8(4) . . ?
C306 C301 P1 122.1(4) . . ?
C301 C302 C303 120.0 . . ?
C304 C303 C302 120.0 . . ?
C303 C304 C305 120.0 . . ?
C306 C305 C304 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1895181'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.668(3)
_cell_length_b                   20.655(4)
_cell_length_c                   18.088(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.289(11)
_cell_angle_gamma                90.00
_cell_volume                     6007(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    3055
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      18.81

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.188
_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      250(2)
_diffrn_radiation_wavelength     0.71073
_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            40465
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1701
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.87
_reflns_number_total             13778
_reflns_number_gt                5516
_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. 
;

_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)+(0.0851P)²+0.0000P] 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         13778
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_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
Cu1 Cu 0.25244(4) 0.14121(3) 0.77103(4) 0.0408(2) Uani 1 1 d . . .
Cu2 Cu 0.26989(4) 0.00788(3) 0.82456(4) 0.0429(2) Uani 1 1 d . B .
Cu3 Cu 0.50180(5) 0.08932(4) 0.97575(5) 0.0598(3) Uani 1 1 d . . .
P1 P 0.12752(8) 0.16414(7) 0.79305(8) 0.0390(4) Uani 1 1 d . B .
P2 P 0.15082(9) 0.02772(7) 0.85606(9) 0.0405(4) Uani 1 1 d . . .
P11 P 0.26948(9) 0.12156(7) 0.65228(9) 0.0422(4) Uani 1 1 d . A .
P12 P 0.27808(9) -0.01861(7) 0.70568(9) 0.0401(4) Uani 1 1 d . . .
C7 C 0.1288(4) 0.2055(3) 0.8825(3) 0.0442(15) Uani 1 1 d . . .
C8 C 0.0609(5) 0.2114(4) 0.9102(5) 0.086(2) Uani 1 1 d . B .
H8 H 0.0109 0.1936 0.8820 0.103 Uiso 1 1 calc R . .
C9 C 0.0623(8) 0.2428(4) 0.9785(6) 0.108(3) Uani 1 1 d . . .
H9 H 0.0147 0.2440 0.9961 0.130 Uiso 1 1 calc R B .
C10 C 0.1313(8) 0.2710(5) 1.0184(5) 0.111(4) Uani 1 1 d . B .
H10 H 0.1330 0.2915 1.0645 0.133 Uiso 1 1 calc R . .
C11 C 0.2007(7) 0.2695(5) 0.9906(6) 0.141(5) Uani 1 1 d . . .
H11 H 0.2485 0.2914 1.0167 0.169 Uiso 1 1 calc R B .
C12 C 0.2003(4) 0.2353(4) 0.9235(5) 0.102(3) Uani 1 1 d . B .
H12 H 0.2484 0.2330 0.9067 0.123 Uiso 1 1 calc R . .
C13 C 0.0762(3) 0.0857(2) 0.7966(3) 0.0441(15) Uani 1 1 d . B .
H13A H 0.0555 0.0686 0.7452 0.053 Uiso 1 1 calc R . .
H13B H 0.0292 0.0915 0.8182 0.053 Uiso 1 1 calc R . .
C14 C 0.1578(4) 0.0510(2) 0.9555(3) 0.0425(15) Uani 1 1 d . B .
C15 C 0.0896(5) 0.0533(3) 0.9835(4) 0.070(2) Uani 1 1 d . . .
H15 H 0.0379 0.0424 0.9515 0.084 Uiso 1 1 calc R B .
C16 C 0.0952(5) 0.0714(4) 1.0590(5) 0.082(2) Uani 1 1 d . B .
H16 H 0.0478 0.0732 1.0769 0.098 Uiso 1 1 calc R . .
C17 C 0.1726(7) 0.0868(4) 1.1071(5) 0.087(3) Uani 1 1 d . . .
H17 H 0.1775 0.0982 1.1578 0.105 Uiso 1 1 calc R B .
C18 C 0.2405(6) 0.0852(4) 1.0799(5) 0.090(3) Uani 1 1 d . B .
H18 H 0.2920 0.0963 1.1121 0.109 Uiso 1 1 calc R . .
C19 C 0.2346(4) 0.0669(4) 1.0027(4) 0.071(2) Uani 1 1 d . . .
H19 H 0.2818 0.0658 0.9844 0.086 Uiso 1 1 calc R B .
C20 C 0.0941(4) -0.0484(3) 0.8446(4) 0.0482(15) Uani 1 1 d . B .
C21 C 0.0231(4) -0.0609(3) 0.7867(4) 0.0581(18) Uani 1 1 d . . .
H21 H 0.0004 -0.0284 0.7519 0.070 Uiso 1 1 calc R B .
C22 C -0.0151(4) -0.1215(3) 0.7797(4) 0.069(2) Uani 1 1 d . B .
H22 H -0.0628 -0.1291 0.7403 0.083 Uiso 1 1 calc R . .
C23 C 0.0174(6) -0.1699(4) 0.8305(5) 0.083(2) Uani 1 1 d . . .
H23 H -0.0074 -0.2105 0.8252 0.099 Uiso 1 1 calc R B .
C24 C 0.0873(6) -0.1579(3) 0.8899(5) 0.086(3) Uani 1 1 d . B .
H24 H 0.1080 -0.1902 0.9257 0.103 Uiso 1 1 calc R . .
C25 C 0.1269(5) -0.0985(3) 0.8968(4) 0.068(2) Uani 1 1 d . . .
H25 H 0.1751 -0.0915 0.9358 0.081 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.057(6) Uiso 0.329(9) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.19(2) Uiso 0.329(9) 1 d P A 1
H32 H 0.1671 0.2231 0.6212 0.230 Uiso 0.329(9) 1 calc PR A 1
C33 C 0.110(2) 0.2458(16) 0.486(2) 0.146(13) Uiso 0.329(9) 1 d P A 1
H33 H 0.0560 0.2618 0.4786 0.175 Uiso 0.329(9) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.28(3) Uiso 0.329(9) 1 d P A 1
H34 H 0.1383 0.2772 0.4029 0.341 Uiso 0.329(9) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.84(14) Uiso 0.329(9) 1 d P A 1
H35 H 0.2221 0.1954 0.3819 1.010 Uiso 0.329(9) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.201(19) Uiso 0.329(9) 1 d P A 1
H36 H 0.2925 0.1320 0.4857 0.241 Uiso 0.329(9) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.030(2) Uiso 0.671(9) 1 d P A 2
C332 C 0.2076(7) 0.2356(6) 0.5825(7) 0.074(3) Uiso 0.671(9) 1 d P A 2
H332 H 0.2418 0.2523 0.6276 0.088 Uiso 0.671(9) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.079(4) Uiso 0.671(9) 1 d P A 2
H333 H 0.1496 0.3208 0.5343 0.094 Uiso 0.671(9) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.066(3) Uiso 0.671(9) 1 d P A 2
H334 H 0.0843 0.2799 0.4134 0.079 Uiso 0.671(9) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.093(4) Uiso 0.671(9) 1 d P A 2
H335 H 0.0895 0.1693 0.3890 0.111 Uiso 0.671(9) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.082(4) Uiso 0.671(9) 1 d P A 2
H336 H 0.1637 0.1001 0.4848 0.098 Uiso 0.671(9) 1 calc PR A 2
C37 C 0.3758(4) 0.1237(3) 0.6430(4) 0.0608(19) Uani 1 1 d . . .
C38 C 0.3971(6) 0.0953(4) 0.5793(6) 0.102(3) Uani 1 1 d . B .
H38 H 0.3572 0.0784 0.5377 0.123 Uiso 1 1 calc R . .
C39 C 0.4841(9) 0.0943(5) 0.5833(8) 0.129(4) Uani 1 1 d . . .
H39 H 0.5010 0.0740 0.5441 0.155 Uiso 1 1 calc R B .
C40 C 0.5436(7) 0.1215(5) 0.6420(9) 0.118(4) Uani 1 1 d . B .
H40 H 0.5993 0.1204 0.6419 0.142 Uiso 1 1 calc R . .
C41 C 0.5202(6) 0.1500(5) 0.6996(8) 0.108(4) Uani 1 1 d . . .
H41 H 0.5603 0.1699 0.7386 0.130 Uiso 1 1 calc R B .
C42 C 0.4389(4) 0.1507(3) 0.7028(5) 0.069(2) Uani 1 1 d . B .
H42 H 0.4253 0.1691 0.7448 0.083 Uiso 1 1 calc R . .
C43 C 0.2348(3) 0.0384(3) 0.6265(3) 0.0423(14) Uani 1 1 d . A .
H43A H 0.2521 0.0253 0.5816 0.051 Uiso 1 1 calc R . .
H43B H 0.1746 0.0367 0.6138 0.051 Uiso 1 1 calc R . .
C44 C 0.3805(4) -0.0397(3) 0.6954(4) 0.0546(18) Uani 1 1 d . B .
C45 C 0.3918(5) -0.0800(3) 0.6368(5) 0.075(2) Uani 1 1 d . . .
H45 H 0.3464 -0.0985 0.6020 0.090 Uiso 1 1 calc R B .
C46 C 0.4709(6) -0.0915(4) 0.6315(6) 0.111(3) Uani 1 1 d . B .
H46 H 0.4783 -0.1182 0.5924 0.133 Uiso 1 1 calc R . .
C47 C 0.5404(6) -0.0651(5) 0.6819(8) 0.123(4) Uani 1 1 d . . .
H47 H 0.5935 -0.0734 0.6766 0.148 Uiso 1 1 calc R B .
C48 C 0.5291(5) -0.0269(4) 0.7394(6) 0.099(3) Uani 1 1 d . B .
H48 H 0.5750 -0.0082 0.7734 0.119 Uiso 1 1 calc R . .
C49 C 0.4495(4) -0.0151(3) 0.7484(4) 0.0637(19) Uani 1 1 d . . .
H49 H 0.4430 0.0091 0.7898 0.076 Uiso 1 1 calc R B .
C50 C 0.2156(4) -0.0921(3) 0.6780(4) 0.0537(18) Uani 1 1 d . B .
C51 C 0.1650(5) -0.1026(3) 0.6023(5) 0.092(3) Uani 1 1 d . . .
H51 H 0.1662 -0.0734 0.5634 0.110 Uiso 1 1 calc R B .
C52 C 0.1141(5) -0.1564(4) 0.5870(6) 0.114(4) Uani 1 1 d . B .
H52 H 0.0795 -0.1625 0.5380 0.136 Uiso 1 1 calc R . .
C53 C 0.1140(5) -0.2015(3) 0.6441(6) 0.089(3) Uani 1 1 d . . .
H53 H 0.0786 -0.2371 0.6344 0.106 Uiso 1 1 calc R B .
C54 C 0.1669(4) -0.1920(3) 0.7138(5) 0.076(2) Uani 1 1 d . B .
H54 H 0.1702 -0.2242 0.7505 0.091 Uiso 1 1 calc R . .
C55 C 0.2168(4) -0.1373(3) 0.7346(4) 0.0570(18) Uani 1 1 d . . .
H55 H 0.2495 -0.1315 0.7845 0.068 Uiso 1 1 calc R B .
C100 C 0.4027(10) 0.1179(6) 0.9106(9) 0.036(4) Uiso 0.59(5) 1 d P B 1
N100 N 0.3523(9) 0.1320(7) 0.8514(9) 0.047(5) Uiso 0.59(5) 1 d P B 1
N101 N 0.4163(11) 0.1183(7) 0.8952(11) 0.031(5) Uiso 0.41(5) 1 d P B 2
C101 C 0.3453(13) 0.1251(11) 0.8622(13) 0.030(6) Uiso 0.41(5) 1 d P B 2
C200 C 0.4112(8) -0.0576(7) 0.9468(9) 0.043(4) Uiso 0.71(5) 1 d P . 1
N200 N 0.3495(8) -0.0360(5) 0.9076(6) 0.046(4) Uiso 0.71(5) 1 d P B 1
N201 N 0.4036(16) -0.0575(13) 0.9619(19) 0.038(9) Uiso 0.29(5) 1 d P . 2
C201 C 0.3655(17) -0.0301(12) 0.8979(14) 0.021(7) Uiso 0.29(5) 1 d P B 2
C1 C 0.0464(6) 0.2090(5) 0.7253(5) 0.053(7) Uiso 0.574(15) 1 d PG B 1
C2 C 0.0673(5) 0.2702(6) 0.7046(7) 0.082(5) Uiso 0.574(15) 1 d PG B 1
H2 H 0.1200 0.2870 0.7263 0.098 Uiso 0.574(15) 1 calc PR B 1
C3 C 0.0092(7) 0.3066(5) 0.6515(7) 0.117(7) Uiso 0.574(15) 1 d PG B 1
H3 H 0.0232 0.3476 0.6377 0.141 Uiso 0.574(15) 1 calc PR B 1
C4 C -0.0697(7) 0.2816(4) 0.6191(5) 0.079(5) Uiso 0.574(15) 1 d PG B 1
H4 H -0.1085 0.3059 0.5835 0.094 Uiso 0.574(15) 1 calc PR B 1
C5 C -0.0905(6) 0.2203(4) 0.6398(7) 0.080(5) Uiso 0.574(15) 1 d PG B 1
H5 H -0.1433 0.2036 0.6181 0.096 Uiso 0.574(15) 1 calc PR B 1
C6 C -0.0325(6) 0.1840(4) 0.6929(6) 0.070(4) Uiso 0.574(15) 1 d PG B 1
H6 H -0.0464 0.1430 0.7067 0.083 Uiso 0.574(15) 1 calc PR B 1
C301 C 0.0534(7) 0.2131(5) 0.7208(5) 0.027(7) Uiso 0.426(15) 1 d PG B 2
C302 C 0.0628(7) 0.2799(5) 0.7251(6) 0.048(5) Uiso 0.426(15) 1 d PG B 2
H302 H 0.1019 0.2985 0.7660 0.058 Uiso 0.426(15) 1 calc PR B 2
C303 C 0.0136(7) 0.3190(4) 0.6684(7) 0.051(5) Uiso 0.426(15) 1 d PG B 2
H303 H 0.0199 0.3638 0.6713 0.061 Uiso 0.426(15) 1 calc PR B 2
C304 C -0.0449(7) 0.2913(5) 0.6074(6) 0.069(5) Uiso 0.426(15) 1 d PG B 2
H304 H -0.0778 0.3174 0.5695 0.082 Uiso 0.426(15) 1 calc PR B 2
C305 C -0.0543(8) 0.2244(5) 0.6030(7) 0.070(5) Uiso 0.426(15) 1 d PG B 2
H305 H -0.0935 0.2058 0.5622 0.084 Uiso 0.426(15) 1 calc PR B 2
C306 C -0.0051(7) 0.1853(4) 0.6597(7) 0.053(5) Uiso 0.426(15) 1 d PG B 2
H306 H -0.0114 0.1405 0.6568 0.064 Uiso 0.426(15) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C101 1.97(2) . ?
Cu1 N100 1.909(14) . ?
Cu1 P1 2.2705(17) . ?
Cu1 P11 2.2761(19) . ?
Cu1 Cu2 2.9083(11) . ?
Cu2 C201 1.95(2) . ?
Cu2 N200 1.946(9) . ?
Cu2 P2 2.2423(18) . ?
Cu2 P12 2.2576(18) . ?
Cu3 C200 1.851(14) 3_657 ?
Cu3 N101 1.848(14) . ?
Cu3 N201 1.80(2) 3_657 ?
Cu3 C100 1.855(13) . ?
P1 C7 1.825(6) . ?
P1 C13 1.842(5) . ?
P1 C1 1.820(7) . ?
P1 C301 1.845(7) . ?
P2 C20 1.818(6) . ?
P2 C14 1.835(6) . ?
P2 C13 1.852(5) . ?
P11 C31 1.8259(15) . ?
P11 C43 1.833(5) . ?
P11 C37 1.824(7) . ?
P11 C331 1.9206(14) . ?
P12 C50 1.833(6) . ?
P12 C44 1.818(7) . ?
P12 C43 1.847(5) . ?
C7 C12 1.372(8) . ?
C7 C8 1.359(9) . ?
C8 C9 1.390(11) . ?
C9 C10 1.320(12) . ?
C10 C11 1.378(14) . ?
C11 C12 1.402(11) . ?
C14 C19 1.379(8) . ?
C14 C15 1.362(9) . ?
C15 C16 1.395(10) . ?
C16 C17 1.389(10) . ?
C17 C18 1.348(11) . ?
C18 C19 1.426(10) . ?
C20 C21 1.383(8) . ?
C20 C25 1.409(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.369(10) . ?
C23 C24 1.383(10) . ?
C24 C25 1.384(9) . ?
C31 C32 1.40687(19) . ?
C31 C36 1.4210(3) . ?
C32 C33 1.79(4) . ?
C33 C34 1.22(4) . ?
C34 C35 1.40718(19) . ?
C35 C36 1.4026(2) . ?
C331 C332 1.400(12) . ?
C331 C336 1.4048(3) . ?
C332 C333 1.462(10) . ?
C333 C334 1.4048(3) . ?
C334 C335 1.4027(3) . ?
C335 C336 1.4020(2) . ?
C37 C38 1.420(10) . ?
C37 C42 1.409(9) . ?
C38 C39 1.433(13) . ?
C39 C40 1.368(14) . ?
C40 C41 1.341(14) . ?
C41 C42 1.371(10) . ?
C44 C45 1.399(9) . ?
C44 C49 1.386(8) . ?
C45 C46 1.367(11) . ?
C46 C47 1.383(12) . ?
C47 C48 1.359(12) . ?
C48 C49 1.399(10) . ?
C50 C55 1.382(8) . ?
C50 C51 1.423(9) . ?
C51 C52 1.381(9) . ?
C52 C53 1.391(11) . ?
C53 C54 1.349(10) . ?
C54 C55 1.396(8) . ?
C100 N100 1.21(2) . ?
N101 C101 1.18(3) . ?
C200 N200 1.172(16) . ?
C200 Cu3 1.851(14) 3_657 ?
N201 C201 1.29(4) . ?
N201 Cu3 1.80(2) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
C101 Cu1 N100 8.4(9) . . ?
C101 Cu1 P1 116.3(7) . . ?
N100 Cu1 P1 122.9(5) . . ?
C101 Cu1 P11 119.6(7) . . ?
N100 Cu1 P11 113.6(5) . . ?
P1 Cu1 P11 123.44(6) . . ?
C101 Cu1 Cu2 64.8(7) . . ?
N100 Cu1 Cu2 70.2(5) . . ?
P1 Cu1 Cu2 98.91(5) . . ?
P11 Cu1 Cu2 96.83(5) . . ?
C201 Cu2 N200 11.1(9) . . ?
C201 Cu2 P2 121.3(10) . . ?
N200 Cu2 P2 111.0(4) . . ?
C201 Cu2 P12 107.9(8) . . ?
N200 Cu2 P12 115.0(4) . . ?
P2 Cu2 P12 124.49(6) . . ?
C201 Cu2 Cu1 126.9(8) . . ?
N200 Cu2 Cu1 133.3(3) . . ?
P2 Cu2 Cu1 83.92(4) . . ?
P12 Cu2 Cu1 86.46(5) . . ?
C200 Cu3 N101 177.3(8) 3_657 . ?
C200 Cu3 N201 10.3(11) 3_657 3_657 ?
N101 Cu3 N201 167.5(14) . 3_657 ?
C200 Cu3 C100 169.4(8) 3_657 . ?
N101 Cu3 C100 12.4(7) . . ?
N201 Cu3 C100 177.2(9) 3_657 . ?
C7 P1 C13 106.1(3) . . ?
C7 P1 C1 101.1(4) . . ?
C13 P1 C1 101.6(4) . . ?
C7 P1 C301 102.8(4) . . ?
C13 P1 C301 106.0(4) . . ?
C1 P1 C301 5.6(6) . . ?
C7 P1 Cu1 117.1(2) . . ?
C13 P1 Cu1 106.19(19) . . ?
C1 P1 Cu1 122.7(4) . . ?
C301 P1 Cu1 117.6(4) . . ?
C20 P2 C14 103.6(3) . . ?
C20 P2 C13 104.1(3) . . ?
C14 P2 C13 105.0(3) . . ?
C20 P2 Cu2 106.3(2) . . ?
C14 P2 Cu2 117.7(2) . . ?
C13 P2 Cu2 118.4(2) . . ?
C31 P11 C43 105.03(17) . . ?
C31 P11 C37 90.2(2) . . ?
C43 P11 C37 104.4(3) . . ?
C31 P11 C331 16.132(13) . . ?
C43 P11 C331 101.48(16) . . ?
C37 P11 C331 106.3(2) . . ?
C31 P11 Cu1 130.10(8) . . ?
C43 P11 Cu1 107.30(19) . . ?
C37 P11 Cu1 116.7(3) . . ?
C331 P11 Cu1 118.78(8) . . ?
C50 P12 C44 104.7(3) . . ?
C50 P12 C43 103.8(2) . . ?
C44 P12 C43 105.0(3) . . ?
C50 P12 Cu2 106.7(2) . . ?
C44 P12 Cu2 116.7(2) . . ?
C43 P12 Cu2 118.33(19) . . ?
C12 C7 C8 116.7(7) . . ?
C12 C7 P1 119.6(6) . . ?
C8 C7 P1 123.6(5) . . ?
C7 C8 C9 123.3(8) . . ?
C10 C9 C8 120.0(10) . . ?
C9 C10 C11 119.0(9) . . ?
C10 C11 C12 120.9(9) . . ?
C7 C12 C11 119.9(9) . . ?
P1 C13 P2 110.0(3) . . ?
C19 C14 C15 119.4(6) . . ?
C19 C14 P2 118.5(5) . . ?
C15 C14 P2 122.0(5) . . ?
C14 C15 C16 121.8(7) . . ?
C17 C16 C15 119.0(8) . . ?
C18 C17 C16 119.8(8) . . ?
C17 C18 C19 121.1(7) . . ?
C14 C19 C18 118.9(7) . . ?
C21 C20 C25 118.3(6) . . ?
C21 C20 P2 124.3(5) . . ?
C25 C20 P2 117.4(5) . . ?
C20 C21 C22 121.0(6) . . ?
C23 C22 C21 120.3(7) . . ?
C22 C23 C24 119.6(7) . . ?
C23 C24 C25 120.8(8) . . ?
C24 C25 C20 120.0(7) . . ?
C32 C31 C36 120.521(8) . . ?
C32 C31 P11 107.92(5) . . ?
C36 C31 P11 131.31(5) . . ?
C31 C32 C33 115.0(13) . . ?
C34 C33 C32 107(2) . . ?
C33 C34 C35 130.7(16) . . ?
C36 C35 C34 119.275(12) . . ?
C35 C36 C31 120.212(13) . . ?
C332 C331 C336 122.4(5) . . ?
C332 C331 P11 110.4(5) . . ?
C336 C331 P11 126.88(5) . . ?
C331 C332 C333 116.0(8) . . ?
C334 C333 C332 120.8(5) . . ?
C335 C334 C333 120.107(4) . . ?
C336 C335 C334 119.856(11) . . ?
C335 C336 C331 120.034(15) . . ?
C38 C37 C42 119.4(7) . . ?
C38 C37 P11 121.4(6) . . ?
C42 C37 P11 119.0(6) . . ?
C37 C38 C39 115.5(9) . . ?
C40 C39 C38 123.4(10) . . ?
C41 C40 C39 118.9(11) . . ?
C40 C41 C42 122.0(11) . . ?
C41 C42 C37 120.7(9) . . ?
P11 C43 P12 111.6(3) . . ?
C45 C44 C49 119.3(6) . . ?
C45 C44 P12 122.6(5) . . ?
C49 C44 P12 118.1(5) . . ?
C46 C45 C44 118.8(7) . . ?
C47 C46 C45 122.8(8) . . ?
C46 C47 C48 118.2(9) . . ?
C47 C48 C49 121.1(8) . . ?
C44 C49 C48 119.7(7) . . ?
C55 C50 C51 119.9(6) . . ?
C55 C50 P12 117.4(5) . . ?
C51 C50 P12 122.6(5) . . ?
C52 C51 C50 119.5(8) . . ?
C53 C52 C51 120.7(8) . . ?
C54 C53 C52 118.0(7) . . ?
C53 C54 C55 124.4(7) . . ?
C50 C55 C54 117.2(6) . . ?
N100 C100 Cu3 159(2) . . ?
C100 N100 Cu1 163.9(19) . . ?
C101 N101 Cu3 154(3) . . ?
N101 C101 Cu1 154(3) . . ?
N200 C200 Cu3 168.5(18) . 3_657 ?
C200 N200 Cu2 162.6(18) . . ?
C201 N201 Cu3 149(3) . 3_657 ?
N201 C201 Cu2 155(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 116.8(6) . . ?
C6 C1 P1 123.2(6) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 117.4(5) . . ?
C306 C301 P1 122.4(5) . . ?
C301 C302 C303 120.0 . . ?
C304 C303 C302 120.0 . . ?
C303 C304 C305 120.0 . . ?
C304 C305 C306 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1895184'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS 
France
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C235 H198 Au2 Cl0 Cu10 F12 N10 P20'
_chemical_formula_sum            'C235 H198 Au2 Cl0 Cu10 F12 N10 P20'
_chemical_formula_weight         5038.77

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.168(2)
_cell_length_b                   17.670(2)
_cell_length_c                   86.943(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.106(7)
_cell_angle_gamma                90
_cell_volume                     26307(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3268
_cell_measurement_theta_min      0.94
_cell_measurement_theta_max      27.56

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10136
_exptl_absorpt_coefficient_mu    2.078
_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     0.71073
_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            229731
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_av_sigmaI/netI    0.2204
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -112
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_theta_min         0.94
_diffrn_reflns_theta_max         27.56
_reflns_number_total             60238
_reflns_number_gt                26080
_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. 
;

_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)+(0.1170P)²+0.0000P] 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         60238
_refine_ls_number_parameters     1984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2551
_refine_ls_wR_factor_gt          0.2233
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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
Au1 Au 0.37052(3) 1.13788(2) 0.390159(5) 0.03939(12) Uani 1 1 d . . .
Au2 Au 0.76161(3) 0.70122(2) 0.345943(5) 0.04337(13) Uani 1 1 d . . .
Cu1 Cu 0.57737(8) 1.11581(8) 0.435711(14) 0.0487(4) Uani 1 1 d . A .
Cu2 Cu 0.70495(9) 1.01789(8) 0.448746(16) 0.0550(4) Uani 1 1 d . A .
Cu3 Cu 0.83175(10) 0.77493(8) 0.433304(17) 0.0613(4) Uani 1 1 d . . .
Cu4 Cu 0.85144(8) 0.69950(7) 0.403449(14) 0.0424(3) Uani 1 1 d . . .
Cu5 Cu 0.61667(7) 0.80267(6) 0.296707(12) 0.0263(3) Uani 1 1 d . . .
Cu6 Cu 0.47637(7) 0.89193(6) 0.284369(13) 0.0271(3) Uani 1 1 d . . .
Cu7 Cu 0.24851(7) 1.01049(6) 0.308642(13) 0.0276(3) Uani 1 1 d . . .
Cu8 Cu 0.22371(7) 1.08442(6) 0.337819(13) 0.0309(3) Uani 1 1 d . . .
Cu9 Cu 0.48727(7) 0.96180(6) 0.334949(13) 0.0349(3) Uani 1 1 d . . .
Cu10 Cu 0.64448(8) 0.89908(7) 0.401934(14) 0.0388(3) Uani 1 1 d . . .
P1 P 0.65895(19) 1.21676(16) 0.43606(3) 0.0461(8) Uani 1 1 d . . .
P2 P 0.78912(19) 1.11386(17) 0.44796(3) 0.0483(8) Uani 1 1 d . . .
P11 P 0.9600(2) 0.76648(18) 0.43909(4) 0.0637(10) Uani 1 1 d . . .
P12 P 0.98290(18) 0.71817(15) 0.40666(3) 0.0450(7) Uani 1 1 d . . .
P13 P 0.7644(2) 0.67480(18) 0.44114(4) 0.0609(10) Uani 1 1 d . . .
P14 P 0.81554(19) 0.58696(15) 0.41388(3) 0.0459(8) Uani 1 1 d . . .
P21 P 0.69794(14) 0.86989(12) 0.28255(3) 0.0220(5) Uani 1 1 d . . .
P22 P 0.55886(13) 0.97108(11) 0.27337(3) 0.0208(5) Uani 1 1 d . . .
P23 P 0.56928(14) 0.70175(12) 0.28271(3) 0.0250(5) Uani 1 1 d . . .
P24 P 0.43721(14) 0.79514(12) 0.26919(3) 0.0240(5) Uani 1 1 d . . .
P31 P 0.20230(15) 1.11390(13) 0.29582(3) 0.0271(5) Uani 1 1 d . . .
P32 P 0.18723(16) 1.19438(13) 0.32586(3) 0.0327(6) Uani 1 1 d . . .
P33 P 0.15508(14) 0.92465(12) 0.31219(3) 0.0247(5) Uani 1 1 d . . .
P34 P 0.11973(15) 1.00731(13) 0.34109(3) 0.0295(6) Uani 1 1 d . . .
P41 P 0.56207(15) 0.99926(14) 0.35582(3) 0.0330(6) Uani 1 1 d . . .
P42 P 0.54088(16) 0.89442(14) 0.38472(3) 0.0332(6) Uani 1 1 d . . .
C1 C 0.7005(5) 1.2359(4) 0.41769(6) 0.042(3) Uani 1 1 d G . .
C2 C 0.6655(4) 1.1980(4) 0.40500(8) 0.057(3) Uani 1 1 d G . .
H2 H 0.6244 1.1647 0.4062 0.068 Uiso 1 1 calc R . .
C3 C 0.6919(5) 1.2097(4) 0.39045(7) 0.070(4) Uani 1 1 d G . .
H3 H 0.6685 1.1843 0.3820 0.084 Uiso 1 1 calc R . .
C4 C 0.7533(5) 1.2594(4) 0.38859(7) 0.062(4) Uani 1 1 d G . .
H4 H 0.7710 1.2672 0.3788 0.074 Uiso 1 1 calc R . .
C5 C 0.7883(5) 1.2973(4) 0.40128(9) 0.078(4) Uani 1 1 d G . .
H5 H 0.8294 1.3305 0.4000 0.093 Uiso 1 1 calc R . .
C6 C 0.7619(5) 1.2856(4) 0.41583(7) 0.080(5) Uani 1 1 d G . .
H6 H 0.7853 1.3109 0.4243 0.096 Uiso 1 1 calc R . .
C7 C 0.6167(5) 1.3063(4) 0.44136(10) 0.057(3) Uani 1 1 d G . .
C8 C 0.6569(4) 1.3590(4) 0.45077(10) 0.058(3) Uani 1 1 d G . .
H8 H 0.7089 1.3506 0.4541 0.070 Uiso 1 1 calc R . .
C9 C 0.6194(6) 1.4242(4) 0.45527(10) 0.077(4) Uani 1 1 d G . .
H9 H 0.6463 1.4594 0.4616 0.093 Uiso 1 1 calc R . .
C10 C 0.5416(6) 1.4367(4) 0.45036(13) 0.096(6) Uani 1 1 d G . .
H10 H 0.5165 1.4804 0.4534 0.115 Uiso 1 1 calc R . .
C11 C 0.5014(5) 1.3841(6) 0.44095(15) 0.132(9) Uani 1 1 d G . .
H11 H 0.4493 1.3925 0.4377 0.159 Uiso 1 1 calc R . .
C12 C 0.5389(5) 1.3188(5) 0.43646(12) 0.099(6) Uani 1 1 d G . .
H12 H 0.5120 1.2836 0.4302 0.119 Uiso 1 1 calc R . .
C13 C 0.7453(7) 1.2090(6) 0.44967(12) 0.048(3) Uani 1 1 d . . .
H13A H 0.7305 1.2168 0.4601 0.058 Uiso 1 1 calc R . .
H13B H 0.7831 1.2476 0.4474 0.058 Uiso 1 1 calc R . .
C14 C 0.8467(5) 1.1224(4) 0.43128(8) 0.048(3) Uani 1 1 d G . .
C15 C 0.8293(5) 1.0799(5) 0.41804(10) 0.079(4) Uani 1 1 d G . .
H15 H 0.7879 1.0459 0.4176 0.095 Uiso 1 1 calc R . .
C16 C 0.8739(6) 1.0882(6) 0.40541(8) 0.094(5) Uani 1 1 d G . .
H16 H 0.8623 1.0597 0.3965 0.112 Uiso 1 1 calc R . .
C17 C 0.9358(6) 1.1391(6) 0.40603(10) 0.096(6) Uani 1 1 d G . .
H17 H 0.9656 1.1446 0.3976 0.116 Uiso 1 1 calc R . .
C18 C 0.9532(5) 1.1816(5) 0.41927(13) 0.095(5) Uani 1 1 d G . .
H18 H 0.9946 1.2156 0.4197 0.114 Uiso 1 1 calc R . .
C19 C 0.9086(5) 1.1733(4) 0.43190(9) 0.071(4) Uani 1 1 d G . .
H19 H 0.9203 1.2018 0.4408 0.085 Uiso 1 1 calc R . .
C20 C 0.86476(16) 1.1075(3) 0.46366(6) 0.071(4) Uani 1 1 d G . .
C21 C 0.90723(16) 1.0406(4) 0.46512(7) 0.111(7) Uani 1 1 d G . .
H21 H 0.8969 1.0014 0.4581 0.133 Uiso 1 1 calc R . .
C22 C 0.96520(16) 1.0323(4) 0.47700(8) 0.185(14) Uani 1 1 d G . .
H22 H 0.9936 0.9875 0.4780 0.222 Uiso 1 1 calc R . .
C23 C 0.98071(19) 1.0910(4) 0.48743(8) 0.157(11) Uani 1 1 d G . .
H23 H 1.0195 1.0854 0.4954 0.189 Uiso 1 1 calc R . .
C24 C 0.9382(2) 1.1579(4) 0.48597(9) 0.105(6) Uani 1 1 d G . .
H24 H 0.9486 1.1971 0.4930 0.126 Uiso 1 1 calc R . .
C25 C 0.88027(19) 1.1661(3) 0.47409(8) 0.081(5) Uani 1 1 d G . .
H25 H 0.8519 1.2109 0.4731 0.097 Uiso 1 1 calc R . .
P3 P 0.51300(16) 1.10707(18) 0.45733(3) 0.0701(11) Uani 1 1 d R . .
P4 P 0.64464(17) 1.00961(15) 0.47068(3) 0.0818(14) Uani 1 1 d R . .
C31 C 0.44391(18) 1.1663(2) 0.46273(5) 0.229(14) Uiso 1 1 d R A .
C32 C 0.4599(2) 1.2191(2) 0.47438(6) 0.33(2) Uiso 1 1 d R . .
H32 H 0.5050 1.2146 0.4809 0.398 Uiso 1 1 d R . .
C33 C 0.4086(3) 1.2787(3) 0.47626(9) 0.51(4) Uiso 1 1 d R A .
H33 H 0.4193 1.3140 0.4841 0.613 Uiso 1 1 d R . .
C34 C 0.3413(3) 1.2855(3) 0.46648(9) 0.219(13) Uiso 1 1 d R . .
H34 H 0.3069 1.3254 0.4677 0.263 Uiso 1 1 d R . .
C35 C 0.3253(2) 1.2327(3) 0.45483(8) 0.279(18) Uiso 1 1 d R A .
H35 H 0.2802 1.2373 0.4483 0.335 Uiso 1 1 d R . .
C36 C 0.37657(19) 1.1731(3) 0.45296(6) 0.291(19) Uiso 1 1 d R . .
H36 H 0.3659 1.1378 0.4452 0.349 Uiso 1 1 d R . .
C37 C 0.45237(17) 1.0112(2) 0.45872(5) 0.052 Uiso 0.431(5) 1 d PR A 1
C38 C 0.41724(18) 0.9934(3) 0.47218(6) 0.059 Uiso 0.431(5) 1 d PR A 1
H38 H 0.4214 1.0265 0.4805 0.071 Uiso 0.431(5) 1 d PR A 1
C39 C 0.3760(2) 0.9261(3) 0.47318(8) 0.088 Uiso 0.431(5) 1 d PR A 1
H39 H 0.3525 0.9142 0.4822 0.106 Uiso 0.431(5) 1 d PR A 1
C40 C 0.3698(3) 0.8766(3) 0.46073(10) 0.082 Uiso 0.431(5) 1 d PR A 1
H40 H 0.3422 0.8316 0.4614 0.099 Uiso 0.431(5) 1 d PR A 1
C41 C 0.4049(3) 0.8944(3) 0.44727(9) 0.071 Uiso 0.431(5) 1 d PR A 1
H41 H 0.4008 0.8613 0.4389 0.085 Uiso 0.431(5) 1 d PR A 1
C42 C 0.4462(2) 0.9617(2) 0.44627(6) 0.040 Uiso 0.431(5) 1 d PR A 1
H42 H 0.4697 0.9736 0.4373 0.049 Uiso 0.431(5) 1 d PR A 1
C43 C 0.5692 1.0722 0.4748 0.038 Uiso 0.431(5) 1 d P A 1
H43A H 0.5915 1.1151 0.4805 0.045 Uiso 0.431(5) 1 calc PR A 1
H43B H 0.5339 1.0467 0.4813 0.045 Uiso 0.431(5) 1 calc PR A 1
C50 C 0.7297 1.0276 0.4873 0.061 Uiso 0.431(5) 1 d PR A 1
C51 C 0.7843 0.9713 0.4911 0.113 Uiso 0.431(5) 1 d PR A 1
H51 H 0.7808 0.9249 0.4860 0.135 Uiso 0.431(5) 1 calc PR A 1
C52 C 0.8443 0.9844 0.5024 0.159 Uiso 0.431(5) 1 d PR A 1
H52 H 0.8808 0.9467 0.5049 0.190 Uiso 0.431(5) 1 d PR A 1
C53 C 0.8496 1.0537 0.5099 0.136 Uiso 0.431(5) 1 d PR A 1
H53 H 0.8897 1.0625 0.5175 0.163 Uiso 0.431(5) 1 d PR A 1
C54 C 0.7950 1.1100 0.5062 0.119 Uiso 0.431(5) 1 d PR A 1
H54 H 0.7986 1.1565 0.5112 0.143 Uiso 0.431(5) 1 d PR A 1
C55 C 0.7351 1.0970 0.4949 0.049 Uiso 0.431(5) 1 d PR A 1
H55 H 0.6985 1.1347 0.4924 0.059 Uiso 0.431(5) 1 d PR A 1
C744 C 0.6180 0.9302 0.4765 0.059(8) Uiso 0.431(5) 1 d PR A 1
C745 C 0.6007 0.9194 0.4917 0.065(8) Uiso 0.431(5) 1 d PR A 1
H745 H 0.6143 0.9561 0.4991 0.078 Uiso 0.431(5) 1 d PR A 1
C746 C 0.5629 0.8538 0.4959 0.075(9) Uiso 0.431(5) 1 d PR A 1
H746 H 0.5513 0.8466 0.5061 0.090 Uiso 0.431(5) 1 d PR A 1
C747 C 0.5425 0.7989 0.4849 0.088(11) Uiso 0.431(5) 1 d PR A 1
H747 H 0.5173 0.7550 0.4877 0.106 Uiso 0.431(5) 1 d PR A 1
C748 C 0.5599 0.8097 0.4697 0.076(9) Uiso 0.431(5) 1 d PR A 1
H748 H 0.5462 0.7730 0.4623 0.091 Uiso 0.431(5) 1 d PR A 1
C749 C 0.5976 0.8753 0.4655 0.058(8) Uiso 0.431(5) 1 d PR A 1
H749 H 0.6093 0.8825 0.4553 0.069 Uiso 0.431(5) 1 d PR A 1
C637 C 0.4301 1.0518 0.4577 0.073 Uiso 0.569(5) 1 d PR A 2
C638 C 0.3748 1.0566 0.4686 0.096 Uiso 0.569(5) 1 d PR A 2
H638 H 0.3738 1.0986 0.4750 0.115 Uiso 0.569(5) 1 d PR A 2
C639 C 0.3208 0.9987 0.4698 0.105 Uiso 0.569(5) 1 d PR A 2
H639 H 0.2838 1.0020 0.4771 0.126 Uiso 0.569(5) 1 d PR A 2
C640 C 0.3222 0.9359 0.4602 0.128 Uiso 0.569(5) 1 d PR A 2
H640 H 0.2861 0.8972 0.4611 0.153 Uiso 0.569(5) 1 d PR A 2
C641 C 0.3775 0.9311 0.4493 0.064 Uiso 0.569(5) 1 d PR A 2
H641 H 0.3784 0.8891 0.4429 0.077 Uiso 0.569(5) 1 d PR A 2
C642 C 0.4314 0.9890 0.4481 0.061 Uiso 0.569(5) 1 d PR A 2
H642 H 0.4684 0.9858 0.4408 0.073 Uiso 0.569(5) 1 d PR A 2
C643 C 0.5843 1.0955 0.4743 0.022 Uiso 0.569(5) 1 d P A 2
H43C H 0.5572 1.0889 0.4836 0.026 Uiso 0.569(5) 1 calc PR A 2
H43D H 0.6175 1.1399 0.4755 0.026 Uiso 0.569(5) 1 calc PR A 2
C750 C 0.6912 0.9902 0.4886 0.058 Uiso 0.569(5) 1 d PR A 2
C751 C 0.6938 0.9226 0.4968 0.111 Uiso 0.569(5) 1 d PR A 2
H751 H 0.6624 0.8823 0.4934 0.133 Uiso 0.569(5) 1 calc PR A 2
C752 C 0.7434 0.9154 0.5101 0.126 Uiso 0.569(5) 1 d PR A 2
H752 H 0.7451 0.8702 0.5156 0.151 Uiso 0.569(5) 1 d PR A 2
C753 C 0.7904 0.9758 0.5152 0.090 Uiso 0.569(5) 1 d PR A 2
H753 H 0.8236 0.9709 0.5241 0.108 Uiso 0.569(5) 1 d PR A 2
C754 C 0.7878 1.0434 0.5070 0.080 Uiso 0.569(5) 1 d PR A 2
H754 H 0.8192 1.0838 0.5104 0.096 Uiso 0.569(5) 1 d PR A 2
C755 C 0.7382 1.0506 0.4937 0.070 Uiso 0.569(5) 1 d PR A 2
H755 H 0.7364 1.0958 0.4882 0.084 Uiso 0.569(5) 1 d PR A 2
C44 C 0.5703 0.9223 0.4723 0.053(5) Uiso 0.569(5) 1 d PR A 2
C45 C 0.5183 0.9185 0.4838 0.124(12) Uiso 0.569(5) 1 d PR A 2
H45 H 0.5144 0.9587 0.4906 0.149 Uiso 0.569(5) 1 d PR A 2
C46 C 0.4722 0.8545 0.4852 0.106(10) Uiso 0.569(5) 1 d PR A 2
H46 H 0.4374 0.8519 0.4929 0.127 Uiso 0.569(5) 1 d PR A 2
C47 C 0.4780 0.7944 0.4750 0.102(9) Uiso 0.569(5) 1 d PR A 2
H47 H 0.4471 0.7517 0.4759 0.122 Uiso 0.569(5) 1 d PR A 2
C48 C 0.5300 0.7983 0.4635 0.090(8) Uiso 0.569(5) 1 d PR A 2
H48 H 0.5339 0.7581 0.4567 0.108 Uiso 0.569(5) 1 d PR A 2
C49 C 0.5762 0.8623 0.4621 0.061(6) Uiso 0.569(5) 1 d PR A 2
H49 H 0.6110 0.8648 0.4544 0.073 Uiso 0.569(5) 1 d PR A 2
C101 C 1.0147(7) 0.8530(5) 0.44067(11) 0.072(4) Uani 1 1 d G . .
C102 C 1.0892(7) 0.8547(7) 0.44807(13) 0.126(8) Uani 1 1 d G . .
H102 H 1.1108 0.8108 0.4525 0.151 Uiso 1 1 calc R . .
C103 C 1.1313(7) 0.9219(9) 0.44888(16) 0.152(10) Uani 1 1 d G . .
H103 H 1.1812 0.9230 0.4538 0.182 Uiso 1 1 calc R . .
C104 C 1.0990(9) 0.9875(7) 0.44231(16) 0.215(17) Uani 1 1 d G . .
H104 H 1.1272 1.0324 0.4429 0.258 Uiso 1 1 calc R . .
C105 C 1.0245(9) 0.9858(5) 0.43491(13) 0.141(10) Uani 1 1 d G . .
H105 H 1.0029 1.0297 0.4305 0.169 Uiso 1 1 calc R . .
C106 C 0.9823(6) 0.9186(6) 0.43410(10) 0.081(5) Uani 1 1 d G . .
H106 H 0.9325 0.9175 0.4291 0.097 Uiso 1 1 calc R . .
C107 C 0.9750(7) 0.7277(6) 0.45871(9) 0.081(5) Uani 1 1 d G . .
C108 C 1.0186(7) 0.6627(6) 0.46205(12) 0.139(8) Uani 1 1 d G . .
H108 H 1.0446 0.6391 0.4544 0.167 Uiso 1 1 calc R . .
C109 C 1.0233(8) 0.6331(6) 0.47690(14) 0.213(17) Uani 1 1 d G . .
H109 H 1.0525 0.5897 0.4791 0.255 Uiso 1 1 calc R . .
C110 C 0.9845(8) 0.6685(8) 0.48841(10) 0.131(8) Uani 1 1 d G . .
H110 H 0.9877 0.6487 0.4983 0.157 Uiso 1 1 calc R . .
C111 C 0.9409(8) 0.7335(8) 0.48506(10) 0.133(8) Uani 1 1 d G . .
H111 H 0.9149 0.7572 0.4928 0.159 Uiso 1 1 calc R . .
C112 C 0.9361(7) 0.7631(5) 0.47021(12) 0.099(6) Uani 1 1 d G . .
H112 H 0.9070 0.8066 0.4680 0.119 Uiso 1 1 calc R . .
C113 C 1.0169(8) 0.7063(6) 0.42721(14) 0.064(4) Uani 1 1 d . . .
H11A H 1.0113 0.6538 0.4302 0.077 Uiso 1 1 calc R . .
H11B H 1.0718 0.7197 0.4287 0.077 Uiso 1 1 calc R . .
C114 C 1.0487(4) 0.6571(4) 0.39601(8) 0.051(3) Uani 1 1 d G . .
C115 C 1.0239(4) 0.6389(4) 0.38090(9) 0.048(3) Uani 1 1 d G . .
H115 H 0.9764 0.6571 0.3766 0.058 Uiso 1 1 calc R . .
C116 C 1.0702(5) 0.5934(5) 0.37221(7) 0.063(4) Uani 1 1 d G . .
H116 H 1.0536 0.5812 0.3621 0.076 Uiso 1 1 calc R . .
C117 C 1.1412(5) 0.5662(5) 0.37864(10) 0.086(5) Uani 1 1 d G . .
H117 H 1.1721 0.5358 0.3728 0.103 Uiso 1 1 calc R . .
C118 C 1.1659(4) 0.5845(5) 0.39375(11) 0.086(5) Uani 1 1 d G . .
H118 H 1.2135 0.5663 0.3981 0.103 Uiso 1 1 calc R . .
C119 C 1.1197(5) 0.6299(5) 0.40244(8) 0.085(5) Uani 1 1 d G . .
H119 H 1.1363 0.6421 0.4126 0.102 Uiso 1 1 calc R . .
C120 C 1.0162(4) 0.8139(3) 0.40198(8) 0.038(3) Uani 1 1 d G . .
C121 C 1.0923(4) 0.8372(4) 0.40597(9) 0.060(3) Uani 1 1 d G . .
H121 H 1.1264 0.8056 0.4117 0.072 Uiso 1 1 calc R . .
C122 C 1.1174(3) 0.9079(4) 0.40134(10) 0.059(3) Uani 1 1 d G . .
H122 H 1.1683 0.9235 0.4040 0.070 Uiso 1 1 calc R . .
C123 C 1.0664(4) 0.9552(3) 0.39271(10) 0.060(3) Uani 1 1 d G . .
H123 H 1.0832 1.0025 0.3896 0.072 Uiso 1 1 calc R . .
C124 C 0.9903(4) 0.9318(3) 0.38872(8) 0.045(3) Uani 1 1 d G . .
H124 H 0.9562 0.9635 0.3830 0.054 Uiso 1 1 calc R . .
C125 C 0.9652(3) 0.8612(4) 0.39336(8) 0.047(3) Uani 1 1 d G . .
H125 H 0.9143 0.8455 0.3907 0.056 Uiso 1 1 calc R . .
C131 C 0.7632(7) 0.6670(5) 0.46239(8) 0.088(5) Uani 1 1 d G . .
C132 C 0.7851(7) 0.6010(5) 0.47024(10) 0.095(6) Uani 1 1 d G . .
H132 H 0.8033 0.5598 0.4649 0.114 Uiso 1 1 calc R . .
C133 C 0.7799(8) 0.5965(6) 0.48609(10) 0.130(8) Uani 1 1 d G . .
H133 H 0.7945 0.5523 0.4913 0.156 Uiso 1 1 calc R . .
C134 C 0.7527(9) 0.6581(7) 0.49410(8) 0.184(13) Uani 1 1 d G . .
H134 H 0.7492 0.6551 0.5047 0.221 Uiso 1 1 calc R . .
C135 C 0.7308(8) 0.7241(6) 0.48626(10) 0.141(9) Uani 1 1 d G . .
H135 H 0.7126 0.7653 0.4916 0.170 Uiso 1 1 calc R . .
C136 C 0.7360(7) 0.7286(5) 0.47040(10) 0.119(8) Uani 1 1 d G . .
H136 H 0.7214 0.7728 0.4652 0.143 Uiso 1 1 calc R . .
C137 C 0.6617(5) 0.6750(5) 0.43516(11) 0.071(4) Uani 1 1 d G . .
C138 C 0.6164(6) 0.6097(4) 0.43491(13) 0.098(6) Uani 1 1 d G . .
H138 H 0.6388 0.5638 0.4380 0.118 Uiso 1 1 calc R . .
C139 C 0.5377(6) 0.6131(5) 0.42999(15) 0.119(7) Uani 1 1 d G . .
H139 H 0.5074 0.5694 0.4298 0.143 Uiso 1 1 calc R . .
C140 C 0.5042(5) 0.6817(7) 0.42531(14) 0.118(7) Uani 1 1 d G . .
H140 H 0.4515 0.6839 0.4220 0.141 Uiso 1 1 calc R . .
C141 C 0.5494(6) 0.7469(5) 0.42556(12) 0.095 Uiso 1 1 d G . .
H141 H 0.5270 0.7928 0.4224 0.114 Uiso 1 1 calc R . .
C142 C 0.6282(6) 0.7436(4) 0.43048(11) 0.072(4) Uani 1 1 d G . .
H142 H 0.6585 0.7873 0.4306 0.087 Uiso 1 1 calc R . .
C143 C 0.8056(7) 0.5849(6) 0.43515(13) 0.054(3) Uani 1 1 d . . .
H14A H 0.7717 0.5435 0.4377 0.064 Uiso 1 1 calc R . .
H14B H 0.8563 0.5770 0.4406 0.064 Uiso 1 1 calc R . .
C144 C 0.8816(4) 0.5075(4) 0.41073(9) 0.047(3) Uani 1 1 d G . .
C145 C 0.9098(5) 0.5012(4) 0.39619(8) 0.070(4) Uani 1 1 d G . .
H145 H 0.8931 0.5349 0.3884 0.084 Uiso 1 1 calc R . .
C146 C 0.9630(6) 0.4446(5) 0.39327(9) 0.103(6) Uani 1 1 d G . .
H146 H 0.9818 0.4404 0.3835 0.123 Uiso 1 1 calc R . .
C147 C 0.9879(5) 0.3943(4) 0.40489(12) 0.081(5) Uani 1 1 d G . .
H147 H 1.0235 0.3564 0.4029 0.097 Uiso 1 1 calc R . .
C148 C 0.9597(5) 0.4006(4) 0.41943(10) 0.071(4) Uani 1 1 d G . .
H148 H 0.9764 0.3669 0.4272 0.086 Uiso 1 1 calc R . .
C149 C 0.9066(5) 0.4572(4) 0.42235(7) 0.062(4) Uani 1 1 d G . .
H149 H 0.8877 0.4615 0.4321 0.075 Uiso 1 1 calc R . .
C150 C 0.7191(4) 0.5491(4) 0.40637(11) 0.058(3) Uani 1 1 d G . .
C151 C 0.6681(5) 0.5951(4) 0.39745(12) 0.064(4) Uani 1 1 d G . .
H151 H 0.6818 0.6448 0.3954 0.076 Uiso 1 1 calc R . .
C152 C 0.5965(5) 0.5667(5) 0.39157(13) 0.114(7) Uani 1 1 d G . .
H152 H 0.5624 0.5975 0.3856 0.137 Uiso 1 1 calc R . .
C153 C 0.5760(5) 0.4924(5) 0.39461(14) 0.114(7) Uani 1 1 d G . .
H153 H 0.5281 0.4735 0.3907 0.137 Uiso 1 1 calc R . .
C154 C 0.6270(6) 0.4465(4) 0.40353(14) 0.096(6) Uani 1 1 d G . .
H154 H 0.6133 0.3967 0.4056 0.115 Uiso 1 1 calc R . .
C155 C 0.6986(5) 0.4748(4) 0.40941(12) 0.083(5) Uani 1 1 d G . .
H155 H 0.7328 0.4440 0.4154 0.100 Uiso 1 1 calc R . .
C201 C 0.7649(3) 0.8114(3) 0.27225(6) 0.028(2) Uani 1 1 d G . .
C202 C 0.7745(3) 0.8173(3) 0.25656(6) 0.029(2) Uani 1 1 d G . .
H202 H 0.7487 0.8550 0.2508 0.035 Uiso 1 1 calc R . .
C203 C 0.8229(4) 0.7667(3) 0.24954(5) 0.040(3) Uani 1 1 d G . .
H203 H 0.8294 0.7706 0.2390 0.048 Uiso 1 1 calc R . .
C204 C 0.8615(3) 0.7102(3) 0.25821(7) 0.041(3) Uani 1 1 d G . .
H204 H 0.8939 0.6764 0.2535 0.049 Uiso 1 1 calc R . .
C205 C 0.8518(3) 0.7044(3) 0.27390(7) 0.034(2) Uani 1 1 d G . .
H205 H 0.8777 0.6666 0.2797 0.041 Uiso 1 1 calc R . .
C206 C 0.8035(4) 0.7549(3) 0.28092(5) 0.032(2) Uani 1 1 d G . .
H206 H 0.7970 0.7510 0.2914 0.038 Uiso 1 1 calc R . .
C207 C 0.7606(3) 0.9400(3) 0.29268(6) 0.021 Uiso 1 1 d G . .
C208 C 0.8194(3) 0.9774(3) 0.28552(5) 0.034(2) Uani 1 1 d G . .
H208 H 0.8298 0.9646 0.2755 0.041 Uiso 1 1 calc R . .
C209 C 0.8624(3) 1.0338(3) 0.29333(7) 0.041(3) Uani 1 1 d G . .
H209 H 0.9017 1.0589 0.2885 0.050 Uiso 1 1 calc R . .
C210 C 0.8468(4) 1.0529(3) 0.30831(7) 0.041(3) Uani 1 1 d G . .
H210 H 0.8756 1.0907 0.3135 0.049 Uiso 1 1 calc R . .
C211 C 0.7880(4) 1.0155(3) 0.31548(5) 0.049(3) Uani 1 1 d G . .
H211 H 0.7776 1.0283 0.3255 0.058 Uiso 1 1 calc R . .
C212 C 0.7450(3) 0.9590(3) 0.30766(6) 0.031(2) Uani 1 1 d G . .
H212 H 0.7057 0.9340 0.3125 0.037 Uiso 1 1 calc R . .
C213 C 0.6470(5) 0.9261(5) 0.26730(10) 0.024(2) Uani 1 1 d . . .
H21A H 0.6821 0.9649 0.2640 0.028 Uiso 1 1 calc R . .
H21B H 0.6332 0.8936 0.2585 0.028 Uiso 1 1 calc R . .
C214 C 0.5215(3) 1.0221(3) 0.25585(5) 0.0216(19) Uani 1 1 d G . .
C215 C 0.5423(3) 1.0023(3) 0.24122(6) 0.028(2) Uani 1 1 d G . .
H215 H 0.5764 0.9622 0.2400 0.034 Uiso 1 1 calc R . .
C216 C 0.5122(4) 1.0426(3) 0.22840(5) 0.032(2) Uani 1 1 d G . .
H216 H 0.5261 1.0293 0.2186 0.038 Uiso 1 1 calc R . .
C217 C 0.4613(3) 1.1025(3) 0.23021(5) 0.033(2) Uani 1 1 d G . .
H217 H 0.4412 1.1295 0.2216 0.040 Uiso 1 1 calc R . .
C218 C 0.4405(3) 1.1223(3) 0.24484(6) 0.028(2) Uani 1 1 d G . .
H218 H 0.4065 1.1624 0.2460 0.033 Uiso 1 1 calc R . .
C219 C 0.4706(3) 1.0821(3) 0.25766(5) 0.031(2) Uani 1 1 d G . .
H219 H 0.4567 1.0953 0.2674 0.037 Uiso 1 1 calc R . .
C220 C 0.5918(3) 1.0512(3) 0.28595(6) 0.022(2) Uani 1 1 d G . .
C221 C 0.6518(3) 1.0996(3) 0.28240(6) 0.031(2) Uani 1 1 d G . .
H221 H 0.6764 1.0930 0.2733 0.037 Uiso 1 1 calc R . .
C222 C 0.6750(3) 1.1579(3) 0.29244(7) 0.040(3) Uani 1 1 d G . .
H222 H 0.7151 1.1902 0.2901 0.048 Uiso 1 1 calc R . .
C223 C 0.6382(4) 1.1678(3) 0.30603(6) 0.040(3) Uani 1 1 d G . .
H223 H 0.6537 1.2068 0.3127 0.048 Uiso 1 1 calc R . .
C224 C 0.5782(3) 1.1194(3) 0.30958(5) 0.028(2) Uani 1 1 d G . .
H224 H 0.5536 1.1261 0.3187 0.034 Uiso 1 1 calc R . .
C225 C 0.5550(3) 1.0611(3) 0.29954(6) 0.028(2) Uani 1 1 d G . .
H225 H 0.5148 1.0288 0.3019 0.034 Uiso 1 1 calc R . .
C231 C 0.5018(3) 0.6429(3) 0.29300(6) 0.026(2) Uani 1 1 d G . .
C232 C 0.4627(4) 0.5820(3) 0.28588(5) 0.035(2) Uani 1 1 d G . .
H232 H 0.4714 0.5695 0.2758 0.041 Uiso 1 1 calc R . .
C233 C 0.4105(4) 0.5398(3) 0.29389(7) 0.043(3) Uani 1 1 d G . .
H233 H 0.3843 0.4991 0.2891 0.052 Uiso 1 1 calc R . .
C234 C 0.3975(3) 0.5586(3) 0.30903(7) 0.036(2) Uani 1 1 d G . .
H234 H 0.3626 0.5303 0.3144 0.043 Uiso 1 1 calc R . .
C235 C 0.4366(4) 0.6194(3) 0.31614(5) 0.039(3) Uani 1 1 d G . .
H235 H 0.4279 0.6320 0.3263 0.047 Uiso 1 1 calc R . .
C236 C 0.4888(3) 0.6616(3) 0.30813(6) 0.025(2) Uani 1 1 d G . .
H236 H 0.5149 0.7024 0.3129 0.030 Uiso 1 1 calc R . .
C237 C 0.6388(3) 0.6322(3) 0.27650(6) 0.030(2) Uani 1 1 d G . .
C238 C 0.6601(4) 0.6296(3) 0.26139(6) 0.033(2) Uani 1 1 d G . .
H238 H 0.6387 0.6639 0.2541 0.040 Uiso 1 1 calc R . .
C239 C 0.7135(4) 0.5758(4) 0.25710(6) 0.042(3) Uani 1 1 d G . .
H239 H 0.7278 0.5741 0.2470 0.050 Uiso 1 1 calc R . .
C240 C 0.7456(3) 0.5247(3) 0.26792(8) 0.045(3) Uani 1 1 d G . .
H240 H 0.7814 0.4887 0.2650 0.054 Uiso 1 1 calc R . .
C241 C 0.7243(4) 0.5273(3) 0.28303(7) 0.055(3) Uani 1 1 d G . .
H241 H 0.7457 0.4930 0.2903 0.066 Uiso 1 1 calc R . .
C242 C 0.6708(4) 0.5810(3) 0.28732(6) 0.045(3) Uani 1 1 d G . .
H242 H 0.6566 0.5828 0.2974 0.053 Uiso 1 1 calc R . .
C243 C 0.5142(5) 0.7271(4) 0.26473(9) 0.0219(19) Uani 1 1 d . . .
H24A H 0.4909 0.6822 0.2599 0.026 Uiso 1 1 calc R . .
H24B H 0.5487 0.7497 0.2577 0.026 Uiso 1 1 calc R . .
C244 C 0.3565(3) 0.7351(3) 0.27354(7) 0.031(2) Uani 1 1 d G . .
C245 C 0.3234(3) 0.6846(3) 0.26269(5) 0.033(2) Uani 1 1 d G . .
H245 H 0.3412 0.6829 0.2528 0.039 Uiso 1 1 calc R . .
C246 C 0.2638(3) 0.6365(3) 0.26657(7) 0.040(3) Uani 1 1 d G . .
H246 H 0.2417 0.6027 0.2593 0.048 Uiso 1 1 calc R . .
C247 C 0.2373(3) 0.6389(3) 0.28129(8) 0.041(3) Uani 1 1 d G . .
H247 H 0.1974 0.6067 0.2839 0.049 Uiso 1 1 calc R . .
C248 C 0.2703(3) 0.6894(3) 0.29214(6) 0.040(3) Uani 1 1 d G . .
H248 H 0.2525 0.6911 0.3020 0.048 Uiso 1 1 calc R . .
C249 C 0.3299(3) 0.7375(3) 0.28827(6) 0.025(2) Uani 1 1 d G . .
H249 H 0.3520 0.7714 0.2955 0.031 Uiso 1 1 calc R . .
C250 C 0.4004(3) 0.8388(3) 0.25085(5) 0.031(2) Uani 1 1 d G . .
C251 C 0.4313(3) 0.8244(3) 0.23680(6) 0.030(2) Uani 1 1 d G . .
H251 H 0.4705 0.7885 0.2362 0.036 Uiso 1 1 calc R . .
C252 C 0.4036(4) 0.8638(3) 0.22368(5) 0.037(3) Uani 1 1 d G . .
H252 H 0.4243 0.8541 0.2143 0.045 Uiso 1 1 calc R . .
C253 C 0.3450(4) 0.9175(3) 0.22462(6) 0.044(3) Uani 1 1 d G . .
H253 H 0.3265 0.9438 0.2158 0.053 Uiso 1 1 calc R . .
C254 C 0.3141(3) 0.9319(3) 0.23868(8) 0.049(3) Uani 1 1 d G . .
H254 H 0.2749 0.9678 0.2393 0.059 Uiso 1 1 calc R . .
C255 C 0.3418(4) 0.8925(3) 0.25180(6) 0.040(3) Uani 1 1 d G . .
H255 H 0.3212 0.9022 0.2612 0.047 Uiso 1 1 calc R . .
C301 C 0.1367(3) 1.0863(3) 0.27900(6) 0.025(2) Uani 1 1 d G . .
C302 C 0.0596(4) 1.1108(3) 0.27724(7) 0.042(3) Uani 1 1 d G . .
H302 H 0.0416 1.1469 0.2839 0.050 Uiso 1 1 calc R . .
C303 C 0.0094(3) 1.0813(4) 0.26549(9) 0.067(4) Uani 1 1 d G . .
H303 H -0.0422 1.0977 0.2643 0.081 Uiso 1 1 calc R . .
C304 C 0.0362(5) 1.0275(4) 0.25550(7) 0.055(3) Uani 1 1 d G . .
H304 H 0.0026 1.0077 0.2476 0.066 Uiso 1 1 calc R . .
C305 C 0.1133(5) 1.0030(3) 0.25725(7) 0.054(3) Uani 1 1 d G . .
H305 H 0.1313 0.9669 0.2506 0.065 Uiso 1 1 calc R . .
C306 C 0.1635(3) 1.0324(3) 0.26901(7) 0.037(3) Uani 1 1 d G . .
H306 H 0.2151 1.0161 0.2702 0.045 Uiso 1 1 calc R . .
C307 C 0.2744(3) 1.1745(3) 0.28732(6) 0.026(2) Uani 1 1 d G . .
C308 C 0.2532(3) 1.2274(3) 0.27596(7) 0.030(2) Uani 1 1 d G . .
H308 H 0.2011 1.2330 0.2725 0.036 Uiso 1 1 calc R . .
C309 C 0.3100(4) 1.2721(3) 0.26981(6) 0.044(3) Uani 1 1 d G . .
H309 H 0.2958 1.3075 0.2622 0.052 Uiso 1 1 calc R . .
C310 C 0.3880(3) 1.2637(3) 0.27504(7) 0.045(3) Uani 1 1 d G . .
H310 H 0.4260 1.2936 0.2709 0.054 Uiso 1 1 calc R . .
C311 C 0.4091(3) 1.2108(3) 0.28640(7) 0.033(2) Uani 1 1 d G . .
H311 H 0.4613 1.2052 0.2899 0.039 Uiso 1 1 calc R . .
C312 C 0.3524(3) 1.1662(3) 0.29254(6) 0.032(2) Uani 1 1 d G . .
H312 H 0.3665 1.1307 0.3001 0.039 Uiso 1 1 calc R . .
C313 C 0.1430(6) 1.1797(5) 0.30646(11) 0.030(2) Uani 1 1 d . . .
H31A H 0.1388 1.2278 0.3011 0.037 Uiso 1 1 calc R . .
H31B H 0.0908 1.1593 0.3070 0.037 Uiso 1 1 calc R . .
C314 C 0.2652(4) 1.2613(3) 0.32281(8) 0.036(2) Uani 1 1 d G . .
C315 C 0.3404(4) 1.2447(3) 0.32889(8) 0.047(3) Uani 1 1 d G . .
H315 H 0.3493 1.2021 0.3351 0.056 Uiso 1 1 calc R . .
C316 C 0.4022(3) 1.2917(4) 0.32575(10) 0.078(5) Uani 1 1 d G . .
H316 H 0.4525 1.2805 0.3298 0.093 Uiso 1 1 calc R . .
C317 C 0.3889(4) 1.3553(4) 0.31653(10) 0.062(4) Uani 1 1 d G . .
H317 H 0.4303 1.3867 0.3144 0.075 Uiso 1 1 calc R . .
C318 C 0.3138(5) 1.3719(3) 0.31045(8) 0.061(4) Uani 1 1 d G . .
H318 H 0.3049 1.4145 0.3043 0.073 Uiso 1 1 calc R . .
C319 C 0.2519(4) 1.3249(3) 0.31359(8) 0.041(3) Uani 1 1 d G . .
H319 H 0.2017 1.3361 0.3095 0.049 Uiso 1 1 calc R . .
C320 C 0.1141(4) 1.2538(4) 0.33482(7) 0.042(3) Uani 1 1 d G . .
C321 C 0.1380(3) 1.2857(4) 0.34899(7) 0.041(3) Uani 1 1 d G . .
H321 H 0.1889 1.2785 0.3532 0.049 Uiso 1 1 calc R . .
C322 C 0.0859(5) 1.3283(4) 0.35693(7) 0.065(4) Uani 1 1 d G . .
H322 H 0.1019 1.3496 0.3664 0.078 Uiso 1 1 calc R . .
C323 C 0.0098(4) 1.3390(4) 0.35070(9) 0.067(4) Uani 1 1 d G . .
H323 H -0.0250 1.3675 0.3560 0.080 Uiso 1 1 calc R . .
C324 C -0.0141(3) 1.3071(4) 0.33653(9) 0.060(3) Uani 1 1 d G . .
H324 H -0.0650 1.3142 0.3324 0.072 Uiso 1 1 calc R . .
C325 C 0.0380(4) 1.2645(4) 0.32859(7) 0.053(3) Uani 1 1 d G . .
H325 H 0.0220 1.2431 0.3191 0.063 Uiso 1 1 calc R . .
C331 C 0.1064(3) 0.8900(3) 0.29421(5) 0.024(2) Uani 1 1 d G . .
C332 C 0.0264(3) 0.8935(3) 0.29048(6) 0.029(2) Uani 1 1 d G . .
H332 H -0.0058 0.9185 0.2970 0.035 Uiso 1 1 calc R . .
C333 C -0.0055(3) 0.8597(3) 0.27703(7) 0.035(2) Uani 1 1 d G . .
H333 H -0.0591 0.8621 0.2745 0.042 Uiso 1 1 calc R . .
C334 C 0.0426(4) 0.8224(3) 0.26731(6) 0.037(2) Uani 1 1 d G . .
H334 H 0.0212 0.7998 0.2583 0.044 Uiso 1 1 calc R . .
C335 C 0.1226(3) 0.8189(3) 0.27103(6) 0.034(2) Uani 1 1 d G . .
H335 H 0.1548 0.7939 0.2645 0.041 Uiso 1 1 calc R . .
C336 C 0.1545(2) 0.8527(3) 0.28448(6) 0.028(2) Uani 1 1 d G . .
H336 H 0.2080 0.8503 0.2870 0.033 Uiso 1 1 calc R . .
C337 C 0.1824(3) 0.8342(3) 0.32167(7) 0.025(2) Uani 1 1 d G . .
C338 C 0.1311(3) 0.7732(3) 0.32104(8) 0.045(3) Uani 1 1 d G . .
H338 H 0.0822 0.7777 0.3158 0.054 Uiso 1 1 calc R . .
C339 C 0.1530(4) 0.7055(3) 0.32827(9) 0.048(3) Uani 1 1 d G . .
H339 H 0.1186 0.6647 0.3278 0.058 Uiso 1 1 calc R . .
C340 C 0.2260(4) 0.6988(3) 0.33612(8) 0.047(3) Uani 1 1 d G . .
H340 H 0.2406 0.6535 0.3410 0.056 Uiso 1 1 calc R . .
C341 C 0.2773(3) 0.7597(4) 0.33675(8) 0.055(3) Uani 1 1 d G . .
H341 H 0.3262 0.7552 0.3420 0.066 Uiso 1 1 calc R . .
C342 C 0.2555(3) 0.8274(3) 0.32953(8) 0.038(3) Uani 1 1 d G . .
H342 H 0.2898 0.8682 0.3300 0.045 Uiso 1 1 calc R . .
C343 C 0.0764(5) 0.9617(5) 0.32347(10) 0.030(2) Uani 1 1 d . . .
H34A H 0.0453 0.9981 0.3174 0.036 Uiso 1 1 calc R . .
H34B H 0.0425 0.9206 0.3262 0.036 Uiso 1 1 calc R . .
C344 C 0.1433(4) 0.9282(3) 0.35406(8) 0.033(2) Uani 1 1 d G . .
C345 C 0.0901(4) 0.8703(4) 0.35601(9) 0.061(3) Uani 1 1 d G . .
H345 H 0.0405 0.8725 0.3510 0.073 Uiso 1 1 calc R . .
C346 C 0.1112(6) 0.8090(4) 0.36543(10) 0.081(5) Uani 1 1 d G . .
H346 H 0.0756 0.7702 0.3667 0.097 Uiso 1 1 calc R . .
C347 C 0.1854(6) 0.8056(4) 0.37290(9) 0.091(6) Uani 1 1 d G . .
H347 H 0.1995 0.7646 0.3792 0.109 Uiso 1 1 calc R . .
C348 C 0.2386(4) 0.8635(5) 0.37095(9) 0.072(4) Uani 1 1 d G . .
H348 H 0.2883 0.8613 0.3760 0.086 Uiso 1 1 calc R . .
C349 C 0.2176(4) 0.9248(4) 0.36153(9) 0.055(3) Uani 1 1 d G . .
H349 H 0.2532 0.9636 0.3602 0.066 Uiso 1 1 calc R . .
C350 C 0.0352(3) 1.0534(3) 0.34935(7) 0.033(2) Uani 1 1 d G . .
C351 C 0.0519(3) 1.1135(4) 0.35937(7) 0.039(3) Uani 1 1 d G . .
H351 H 0.1034 1.1285 0.3616 0.047 Uiso 1 1 calc R . .
C352 C -0.0083(4) 1.1511(3) 0.36602(7) 0.047(3) Uani 1 1 d G . .
H352 H 0.0029 1.1913 0.3727 0.056 Uiso 1 1 calc R . .
C353 C -0.0852(4) 1.1287(4) 0.36265(8) 0.058(3) Uani 1 1 d G . .
H353 H -0.1255 1.1539 0.3671 0.070 Uiso 1 1 calc R . .
C354 C -0.1019(3) 1.0686(4) 0.35263(8) 0.050(3) Uani 1 1 d G . .
H354 H -0.1534 1.0536 0.3504 0.060 Uiso 1 1 calc R . .
C355 C -0.0417(4) 1.0310(3) 0.34598(7) 0.044(3) Uani 1 1 d G . .
H355 H -0.0529 0.9908 0.3393 0.053 Uiso 1 1 calc R . .
C401 C 0.5780(4) 1.1020(3) 0.35525(8) 0.044(3) Uani 1 1 d G . .
C402 C 0.6465(4) 1.1306(4) 0.34990(8) 0.043(3) Uani 1 1 d G . .
H402 H 0.6852 1.0976 0.3471 0.051 Uiso 1 1 calc R . .
C403 C 0.6571(4) 1.2083(4) 0.34879(8) 0.055(3) Uani 1 1 d G . .
H403 H 0.7030 1.2274 0.3452 0.066 Uiso 1 1 calc R . .
C404 C 0.5993(5) 1.2575(3) 0.35305(9) 0.058(3) Uani 1 1 d G . .
H404 H 0.6064 1.3095 0.3523 0.069 Uiso 1 1 calc R . .
C405 C 0.5308(4) 1.2289(4) 0.35840(9) 0.071(4) Uani 1 1 d G . .
H405 H 0.4920 1.2619 0.3612 0.085 Uiso 1 1 calc R . .
C406 C 0.5202(4) 1.1512(4) 0.35950(9) 0.050(3) Uani 1 1 d G . .
H406 H 0.4743 1.1321 0.3631 0.059 Uiso 1 1 calc R . .
C407 C 0.6604(3) 0.9610(4) 0.35928(7) 0.038(2) Uani 1 1 d G . .
C408 C 0.7064(4) 0.9741(3) 0.37283(6) 0.039(3) Uani 1 1 d G . .
H408 H 0.6872 1.0032 0.3806 0.047 Uiso 1 1 calc R . .
C409 C 0.7812(4) 0.9438(4) 0.37472(7) 0.050(3) Uani 1 1 d G . .
H409 H 0.8120 0.9525 0.3838 0.061 Uiso 1 1 calc R . .
C410 C 0.8099(3) 0.9003(4) 0.36306(9) 0.046(3) Uani 1 1 d G . .
H410 H 0.8599 0.8800 0.3643 0.056 Uiso 1 1 calc R . .
C411 C 0.7639(4) 0.8872(4) 0.34952(7) 0.054(3) Uani 1 1 d G . .
H411 H 0.7831 0.8581 0.3417 0.065 Uiso 1 1 calc R . .
C412 C 0.6891(4) 0.9176(4) 0.34762(6) 0.042(3) Uani 1 1 d G . .
H412 H 0.6583 0.9088 0.3386 0.050 Uiso 1 1 calc R . .
C413 C 0.5166(6) 0.9848(5) 0.37446(10) 0.032(2) Uani 1 1 d . . .
H41A H 0.5322 1.0263 0.3813 0.038 Uiso 1 1 calc R . .
H41B H 0.4603 0.9875 0.3725 0.038 Uiso 1 1 calc R . .
C414 C 0.5393(4) 0.8207(3) 0.36990(6) 0.037(2) Uani 1 1 d G . .
C415 C 0.5932(4) 0.7625(3) 0.37236(6) 0.035(2) Uani 1 1 d G . .
H415 H 0.6278 0.7628 0.3811 0.042 Uiso 1 1 calc R . .
C416 C 0.5956(4) 0.7039(3) 0.36174(7) 0.041(3) Uani 1 1 d G . .
H416 H 0.6317 0.6649 0.3634 0.049 Uiso 1 1 calc R . .
C417 C 0.5440(4) 0.7034(3) 0.34866(6) 0.036(2) Uani 1 1 d G . .
H417 H 0.5456 0.6642 0.3416 0.043 Uiso 1 1 calc R . .
C418 C 0.4901(4) 0.7616(4) 0.34621(6) 0.043(3) Uani 1 1 d G . .
H418 H 0.4556 0.7613 0.3375 0.052 Uiso 1 1 calc R . .
C419 C 0.4877(3) 0.8202(3) 0.35683(7) 0.040(3) Uani 1 1 d G . .
H419 H 0.4516 0.8592 0.3552 0.048 Uiso 1 1 calc R . .
C420 C 0.4499(3) 0.8771(3) 0.39403(7) 0.034(2) Uani 1 1 d G . .
C421 C 0.4156(4) 0.9356(3) 0.40183(8) 0.041(3) Uani 1 1 d G . .
H421 H 0.4363 0.9842 0.4016 0.050 Uiso 1 1 calc R . .
C422 C 0.3503(4) 0.9215(4) 0.40996(8) 0.048(3) Uani 1 1 d G . .
H422 H 0.3274 0.9607 0.4152 0.057 Uiso 1 1 calc R . .
C423 C 0.3193(3) 0.8490(4) 0.41030(8) 0.059(3) Uani 1 1 d G . .
H423 H 0.2756 0.8396 0.4157 0.071 Uiso 1 1 calc R . .
C424 C 0.3535(4) 0.7904(3) 0.40251(9) 0.053(3) Uani 1 1 d G . .
H424 H 0.3328 0.7419 0.4027 0.064 Uiso 1 1 calc R . .
C425 C 0.4188(4) 0.8045(3) 0.39437(8) 0.047(3) Uani 1 1 d G . .
H425 H 0.4417 0.7653 0.3892 0.056 Uiso 1 1 calc R . .
N1 N 0.4894(6) 1.1369(5) 0.41898(11) 0.056(3) Uani 1 1 d . . .
N2 N 0.2667(5) 1.1183(5) 0.35938(10) 0.042(2) Uani 1 1 d . . .
N3 N 0.3847(5) 0.9400(4) 0.29276(9) 0.038(2) Uani 1 1 d . . .
N4 N 0.6828(5) 0.7497(4) 0.31417(8) 0.0296(19) Uani 1 1 d . . .
N5 N 0.8271(6) 0.6848(5) 0.38010(10) 0.047(2) Uani 1 1 d . . .
N6 N 0.7585(7) 0.9228(6) 0.44388(11) 0.070(3) Uani 1 1 d . . .
N7 N 0.6202(7) 1.0202(7) 0.42615(12) 0.073(3) Uani 1 1 d . . .
N8 N 0.3246(6) 1.0323(4) 0.33237(9) 0.046(2) Uani 1 1 d . . .
N9 N 0.5443(5) 0.8641(5) 0.30928(12) 0.056(3) Uani 1 1 d . . .
N10 N 0.7777(7) 0.7881(6) 0.40635(11) 0.064(3) Uani 1 1 d . . .
C510 C 0.7309(5) 0.8314(5) 0.40391(10) 0.022(2) Uani 1 1 d . . .
C501 C 0.4432(7) 1.1416(6) 0.40891(13) 0.053(3) Uani 1 1 d . A .
C502 C 0.3022(7) 1.1277(5) 0.37061(13) 0.043(3) Uani 1 1 d . . .
C503 C 0.3324(5) 0.9660(4) 0.29828(9) 0.0142(17) Uani 1 1 d . . .
C504 C 0.7132(6) 0.7278(5) 0.32497(14) 0.043(3) Uani 1 1 d . . .
C505 C 0.8044(7) 0.6845(6) 0.36778(14) 0.050(3) Uani 1 1 d . . .
C506 C 0.7880(8) 0.8688(6) 0.44014(12) 0.054(3) Uani 1 1 d . A .
C507 C 0.6292(6) 0.9751(6) 0.41683(11) 0.037(3) Uani 1 1 d . A .
C508 C 0.3847(5) 1.0045(4) 0.33382(10) 0.0198(18) Uiso 1 1 d . . .
C509 C 0.5217(5) 0.8979(4) 0.31956(10) 0.0186(18) Uiso 1 1 d . . .
P100 P 0.62846(18) 0.79614(17) 0.21429(4) 0.0509(8) Uani 1 1 d . . .
P200 P 0.9057(5) 0.3988(3) 0.46909(7) 0.130(2) Uani 1 1 d . . .
F1 F 0.6481(4) 0.7713(5) 0.19771(8) 0.088(3) Uani 1 1 d . . .
F2 F 0.7151(4) 0.8282(4) 0.21736(9) 0.069(2) Uani 1 1 d . . .
F3 F 0.6006(5) 0.8774(4) 0.20847(13) 0.109(3) Uani 1 1 d . . .
F4 F 0.5435(4) 0.7650(4) 0.21111(8) 0.073(2) Uani 1 1 d . . .
F5 F 0.6571(4) 0.7171(3) 0.22085(9) 0.071(2) Uani 1 1 d . . .
F6 F 0.6098(4) 0.8194(4) 0.23172(9) 0.076(2) Uani 1 1 d . . .
F11 F 0.9383(8) 0.4640(6) 0.46029(12) 0.144(5) Uani 1 1 d . . .
F12 F 0.8292(9) 0.4263(7) 0.4618(3) 0.246(11) Uani 1 1 d . . .
F13 F 1.0039(15) 0.3845(14) 0.47309(19) 0.39(2) Uani 1 1 d . . .
F14 F 0.8669(18) 0.3358(6) 0.47907(18) 0.301(13) Uani 1 1 d . . .
F15 F 0.9042(10) 0.4538(6) 0.48371(13) 0.168(6) Uani 1 1 d . . .
F16 F 0.8957(10) 0.3450(7) 0.45507(13) 0.182(6) 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
Au1 C501 1.982(11) . ?
Au1 C502 2.002(11) . ?
Au2 C504 2.005(11) . ?
Au2 C505 2.009(12) . ?
Cu1 N7 2.042(13) . ?
Cu1 N1 2.055(10) . ?
Cu1 P3 2.253(3) . ?
Cu1 P1 2.267(4) . ?
Cu1 Cu2 2.953(2) . ?
Cu2 N6 1.976(12) . ?
Cu2 P2 2.232(4) . ?
Cu2 P4 2.239(3) . ?
Cu2 N7 2.361(10) . ?
Cu3 C506 1.932(11) . ?
Cu3 P11 2.228(4) . ?
Cu3 P13 2.246(4) . ?
Cu3 N10 2.469(10) . ?
Cu3 Cu4 2.959(2) . ?
Cu4 N10 2.041(12) . ?
Cu4 N5 2.060(9) . ?
Cu4 P12 2.278(4) . ?
Cu4 P14 2.288(3) . ?
Cu5 N9 2.028(12) . ?
Cu5 N4 2.055(8) . ?
Cu5 P21 2.262(3) . ?
Cu5 P23 2.276(2) . ?
Cu5 Cu6 3.0116(17) . ?
Cu6 N3 1.973(10) . ?
Cu6 P24 2.234(2) . ?
Cu6 P22 2.252(3) . ?
Cu6 N9 2.436(9) . ?
Cu7 C503 1.920(9) . ?
Cu7 P33 2.245(3) . ?
Cu7 P31 2.255(2) . ?
Cu7 N8 2.392(8) . ?
Cu7 Cu8 2.9116(16) . ?
Cu8 N8 2.047(10) . ?
Cu8 N2 2.054(9) . ?
Cu8 P32 2.270(3) . ?
Cu8 P34 2.280(3) . ?
Cu9 C509 1.878(9) . ?
Cu9 C508 1.912(9) . ?
Cu9 P41 2.246(3) . ?
Cu10 C507 1.897(10) . ?
Cu10 C510 1.903(9) . ?
Cu10 P42 2.242(3) . ?
P1 C7 1.814(6) . ?
P1 C1 1.826(6) . ?
P1 C13 1.834(10) . ?
P2 C20 1.819(5) . ?
P2 C14 1.819(7) . ?
P2 C13 1.853(11) . ?
P11 C101 1.795(9) . ?
P11 C113 1.816(13) . ?
P11 C107 1.839(7) . ?
P12 C120 1.840(6) . ?
P12 C113 1.852(12) . ?
P12 C114 1.856(7) . ?
P13 C137 1.803(9) . ?
P13 C143 1.829(11) . ?
P13 C131 1.854(7) . ?
P14 C144 1.837(6) . ?
P14 C150 1.860(7) . ?
P14 C143 1.870(11) . ?
P21 C207 1.825(4) . ?
P21 C201 1.827(5) . ?
P21 C213 1.829(8) . ?
P22 C213 1.820(9) . ?
P22 C214 1.845(4) . ?
P22 C220 1.852(4) . ?
P23 C237 1.821(5) . ?
P23 C243 1.823(8) . ?
P23 C231 1.836(5) . ?
P24 C244 1.807(5) . ?
P24 C250 1.841(5) . ?
P24 C243 1.849(9) . ?
P31 C307 1.832(5) . ?
P31 C313 1.838(9) . ?
P31 C301 1.846(5) . ?
P32 C313 1.819(9) . ?
P32 C314 1.820(6) . ?
P32 C320 1.851(5) . ?
P33 C331 1.825(4) . ?
P33 C337 1.844(5) . ?
P33 C343 1.845(10) . ?
P34 C344 1.823(5) . ?
P34 C343 1.840(9) . ?
P34 C350 1.852(5) . ?
P41 C407 1.823(6) . ?
P41 C401 1.837(5) . ?
P41 C413 1.866(10) . ?
P42 C414 1.832(5) . ?
P42 C420 1.836(6) . ?
P42 C413 1.861(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
P3 C31 1.6746 . ?
P3 C637 1.729(3) . ?
P3 C43 1.848(2) . ?
P3 C643 1.860(2) . ?
P3 C37 1.9966 . ?
P4 C744 1.571(3) . ?
P4 C750 1.736(3) . ?
P4 C43 1.761(3) . ?
P4 C643 1.876(3) . ?
P4 C50 2.007(3) . ?
P4 C44 2.013(3) . ?
C31 C36 1.3900 . ?
C31 C32 1.3901 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3899 . ?
C35 C36 1.3899 . ?
C37 C38 1.3900 . ?
C37 C42 1.3901 . ?
C38 C39 1.3900 . ?
C39 C40 1.3899 . ?
C40 C41 1.3901 . ?
C41 C42 1.3900 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C744 C745 1.3900 . ?
C744 C749 1.3901 . ?
C745 C746 1.3900 . ?
C746 C747 1.3900 . ?
C747 C748 1.3900 . ?
C748 C749 1.3900 . ?
C637 C642 1.3900 . ?
C637 C638 1.3900 . ?
C638 C639 1.3900 . ?
C639 C640 1.3900 . ?
C640 C641 1.3901 . ?
C641 C642 1.3900 . ?
C750 C755 1.3900 . ?
C750 C751 1.3900 . ?
C751 C752 1.3900 . ?
C752 C753 1.3900 . ?
C753 C754 1.3900 . ?
C754 C755 1.3900 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C114 C119 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C141 C142 1.3900 . ?
C144 C145 1.3900 . ?
C144 C149 1.3900 . ?
C145 C146 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
C148 C149 1.3900 . ?
C150 C151 1.3900 . ?
C150 C155 1.3900 . ?
C151 C152 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C207 C208 1.3900 . ?
C207 C212 1.3900 . ?
C208 C209 1.3900 . ?
C209 C210 1.3900 . ?
C210 C211 1.3900 . ?
C211 C212 1.3900 . ?
C214 C215 1.3900 . ?
C214 C219 1.3900 . ?
C215 C216 1.3900 . ?
C216 C217 1.3900 . ?
C217 C218 1.3900 . ?
C218 C219 1.3900 . ?
C220 C221 1.3900 . ?
C220 C225 1.3900 . ?
C221 C222 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
C237 C238 1.3900 . ?
C237 C242 1.3900 . ?
C238 C239 1.3900 . ?
C239 C240 1.3900 . ?
C240 C241 1.3900 . ?
C241 C242 1.3900 . ?
C244 C245 1.3900 . ?
C244 C249 1.3900 . ?
C245 C246 1.3900 . ?
C246 C247 1.3900 . ?
C247 C248 1.3900 . ?
C248 C249 1.3900 . ?
C250 C255 1.3900 . ?
C250 C251 1.3900 . ?
C251 C252 1.3900 . ?
C252 C253 1.3900 . ?
C253 C254 1.3900 . ?
C254 C255 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?
C307 C308 1.3900 . ?
C307 C312 1.3900 . ?
C308 C309 1.3900 . ?
C309 C310 1.3900 . ?
C310 C311 1.3900 . ?
C311 C312 1.3900 . ?
C314 C315 1.3900 . ?
C314 C319 1.3900 . ?
C315 C316 1.3900 . ?
C316 C317 1.3900 . ?
C317 C318 1.3900 . ?
C318 C319 1.3900 . ?
C320 C321 1.3900 . ?
C320 C325 1.3900 . ?
C321 C322 1.3900 . ?
C322 C323 1.3900 . ?
C323 C324 1.3900 . ?
C324 C325 1.3900 . ?
C331 C332 1.3900 . ?
C331 C336 1.3900 . ?
C332 C333 1.3900 . ?
C333 C334 1.3900 . ?
C334 C335 1.3900 . ?
C335 C336 1.3900 . ?
C337 C338 1.3900 . ?
C337 C342 1.3900 . ?
C338 C339 1.3900 . ?
C339 C340 1.3900 . ?
C340 C341 1.3900 . ?
C341 C342 1.3900 . ?
C344 C345 1.3900 . ?
C344 C349 1.3900 . ?
C345 C346 1.3900 . ?
C346 C347 1.3900 . ?
C347 C348 1.3900 . ?
C348 C349 1.3900 . ?
C350 C351 1.3900 . ?
C350 C355 1.3900 . ?
C351 C352 1.3900 . ?
C352 C353 1.3900 . ?
C353 C354 1.3900 . ?
C354 C355 1.3900 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
C405 C406 1.3900 . ?
C407 C412 1.3900 . ?
C407 C408 1.3900 . ?
C408 C409 1.3900 . ?
C409 C410 1.3900 . ?
C410 C411 1.3900 . ?
C411 C412 1.3900 . ?
C414 C415 1.3900 . ?
C414 C419 1.3900 . ?
C415 C416 1.3900 . ?
C416 C417 1.3900 . ?
C417 C418 1.3900 . ?
C418 C419 1.3900 . ?
C420 C421 1.3900 . ?
C420 C425 1.3900 . ?
C421 C422 1.3900 . ?
C422 C423 1.3900 . ?
C423 C424 1.3900 . ?
C424 C425 1.3900 . ?
N1 C501 1.141(13) . ?
N2 C502 1.126(12) . ?
N3 C503 1.145(11) . ?
N4 C504 1.111(11) . ?
N5 C505 1.112(13) . ?
N6 C506 1.138(13) . ?
N7 C507 1.155(14) . ?
N8 C508 1.142(11) . ?
N9 C509 1.164(13) . ?
N10 C510 1.119(12) . ?
P100 F1 1.567(8) . ?
P100 F4 1.565(7) . ?
P100 F5 1.573(7) . ?
P100 F3 1.584(7) . ?
P100 F2 1.596(7) . ?
P100 F6 1.624(8) . ?
P200 F12 1.497(14) . ?
P200 F11 1.512(12) . ?
P200 F16 1.546(13) . ?
P200 F14 1.587(18) . ?
P200 F15 1.601(13) . ?
P200 F13 1.72(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
C501 Au1 C502 175.5(5) . . ?
C504 Au2 C505 173.9(5) . . ?
N7 Cu1 N1 97.4(4) . . ?
N7 Cu1 P3 119.7(3) . . ?
N1 Cu1 P3 102.9(3) . . ?
N7 Cu1 P1 114.6(3) . . ?
N1 Cu1 P1 106.8(3) . . ?
P3 Cu1 P1 112.48(12) . . ?
N7 Cu1 Cu2 52.6(3) . . ?
N1 Cu1 Cu2 149.9(3) . . ?
P3 Cu1 Cu2 91.97(8) . . ?
P1 Cu1 Cu2 90.88(9) . . ?
N6 Cu2 P2 109.1(4) . . ?
N6 Cu2 P4 112.2(3) . . ?
P2 Cu2 P4 114.56(12) . . ?
N6 Cu2 N7 96.0(4) . . ?
P2 Cu2 N7 108.9(3) . . ?
P4 Cu2 N7 114.5(3) . . ?
N6 Cu2 Cu1 139.4(3) . . ?
P2 Cu2 Cu1 90.41(9) . . ?
P4 Cu2 Cu1 89.41(8) . . ?
N7 Cu2 Cu1 43.4(3) . . ?
C506 Cu3 P11 112.8(4) . . ?
C506 Cu3 P13 111.3(4) . . ?
P11 Cu3 P13 113.62(14) . . ?
C506 Cu3 N10 94.8(4) . . ?
P11 Cu3 N10 121.2(3) . . ?
P13 Cu3 N10 101.3(3) . . ?
C506 Cu3 Cu4 136.7(3) . . ?
P11 Cu3 Cu4 89.70(10) . . ?
P13 Cu3 Cu4 90.29(10) . . ?
N10 Cu3 Cu4 43.0(3) . . ?
N10 Cu4 N5 97.8(4) . . ?
N10 Cu4 P12 119.4(3) . . ?
N5 Cu4 P12 105.6(3) . . ?
N10 Cu4 P14 115.5(3) . . ?
N5 Cu4 P14 103.8(3) . . ?
P12 Cu4 P14 111.70(11) . . ?
N10 Cu4 Cu3 55.6(3) . . ?
N5 Cu4 Cu3 153.3(3) . . ?
P12 Cu4 Cu3 90.09(9) . . ?
P14 Cu4 Cu3 89.60(9) . . ?
N9 Cu5 N4 99.9(3) . . ?
N9 Cu5 P21 115.9(2) . . ?
N4 Cu5 P21 108.1(2) . . ?
N9 Cu5 P23 119.9(3) . . ?
N4 Cu5 P23 101.3(2) . . ?
P21 Cu5 P23 109.35(9) . . ?
N9 Cu5 Cu6 53.6(2) . . ?
N4 Cu5 Cu6 152.5(2) . . ?
P21 Cu5 Cu6 92.29(7) . . ?
P23 Cu5 Cu6 88.49(7) . . ?
N3 Cu6 P24 109.5(2) . . ?
N3 Cu6 P22 115.6(2) . . ?
P24 Cu6 P22 113.35(10) . . ?
N3 Cu6 N9 95.8(4) . . ?
P24 Cu6 N9 118.4(2) . . ?
P22 Cu6 N9 103.1(2) . . ?
N3 Cu6 Cu5 137.1(2) . . ?
P24 Cu6 Cu5 90.50(7) . . ?
P22 Cu6 Cu5 88.01(7) . . ?
N9 Cu6 Cu5 42.1(3) . . ?
C503 Cu7 P33 110.8(2) . . ?
C503 Cu7 P31 110.4(2) . . ?
P33 Cu7 P31 112.70(10) . . ?
C503 Cu7 N8 95.1(3) . . ?
P33 Cu7 N8 110.0(2) . . ?
P31 Cu7 N8 116.5(2) . . ?
C503 Cu7 Cu8 138.9(2) . . ?
P33 Cu7 Cu8 91.89(8) . . ?
P31 Cu7 Cu8 89.94(7) . . ?
N8 Cu7 Cu8 44.1(2) . . ?
N8 Cu8 N2 95.0(3) . . ?
N8 Cu8 P32 119.3(2) . . ?
N2 Cu8 P32 103.8(2) . . ?
N8 Cu8 P34 116.3(2) . . ?
N2 Cu8 P34 107.1(3) . . ?
P32 Cu8 P34 112.08(11) . . ?
N8 Cu8 Cu7 54.4(2) . . ?
N2 Cu8 Cu7 149.4(3) . . ?
P32 Cu8 Cu7 92.16(8) . . ?
P34 Cu8 Cu7 90.30(7) . . ?
C509 Cu9 C508 122.4(4) . . ?
C509 Cu9 P41 124.2(3) . . ?
C508 Cu9 P41 113.4(3) . . ?
C507 Cu10 C510 121.9(4) . . ?
C507 Cu10 P42 109.9(3) . . ?
C510 Cu10 P42 127.8(3) . . ?
C7 P1 C1 104.4(4) . . ?
C7 P1 C13 102.7(4) . . ?
C1 P1 C13 103.3(5) . . ?
C7 P1 Cu1 115.6(3) . . ?
C1 P1 Cu1 114.4(3) . . ?
C13 P1 Cu1 114.8(4) . . ?
C20 P2 C14 101.8(3) . . ?
C20 P2 C13 105.6(4) . . ?
C14 P2 C13 103.6(5) . . ?
C20 P2 Cu2 111.0(2) . . ?
C14 P2 Cu2 118.5(3) . . ?
C13 P2 Cu2 114.8(4) . . ?
C101 P11 C113 104.1(6) . . ?
C101 P11 C107 102.0(5) . . ?
C113 P11 C107 105.3(5) . . ?
C101 P11 Cu3 117.6(4) . . ?
C113 P11 Cu3 118.3(5) . . ?
C107 P11 Cu3 107.7(4) . . ?
C120 P12 C113 103.7(5) . . ?
C120 P12 C114 102.4(4) . . ?
C113 P12 C114 104.7(5) . . ?
C120 P12 Cu4 115.2(3) . . ?
C113 P12 Cu4 110.1(5) . . ?
C114 P12 Cu4 119.2(3) . . ?
C137 P13 C143 108.0(6) . . ?
C137 P13 C131 102.0(5) . . ?
C143 P13 C131 104.6(4) . . ?
C137 P13 Cu3 115.2(3) . . ?
C143 P13 Cu3 112.3(4) . . ?
C131 P13 Cu3 113.8(4) . . ?
C144 P14 C150 102.5(4) . . ?
C144 P14 C143 103.5(4) . . ?
C150 P14 C143 101.4(5) . . ?
C144 P14 Cu4 114.7(3) . . ?
C150 P14 Cu4 115.6(3) . . ?
C143 P14 Cu4 117.1(4) . . ?
C207 P21 C201 104.5(3) . . ?
C207 P21 C213 102.5(3) . . ?
C201 P21 C213 103.7(3) . . ?
C207 P21 Cu5 117.3(2) . . ?
C201 P21 Cu5 113.8(2) . . ?
C213 P21 Cu5 113.5(3) . . ?
C213 P22 C214 102.7(3) . . ?
C213 P22 C220 106.3(3) . . ?
C214 P22 C220 100.8(3) . . ?
C213 P22 Cu6 114.4(3) . . ?
C214 P22 Cu6 117.5(2) . . ?
C220 P22 Cu6 113.5(2) . . ?
C237 P23 C243 102.8(3) . . ?
C237 P23 C231 102.2(3) . . ?
C243 P23 C231 104.5(4) . . ?
C237 P23 Cu5 118.1(2) . . ?
C243 P23 Cu5 114.2(3) . . ?
C231 P23 Cu5 113.4(2) . . ?
C244 P24 C250 101.9(3) . . ?
C244 P24 C243 103.5(3) . . ?
C250 P24 C243 107.3(3) . . ?
C244 P24 Cu6 121.9(2) . . ?
C250 P24 Cu6 105.1(2) . . ?
C243 P24 Cu6 115.6(3) . . ?
C307 P31 C313 104.3(4) . . ?
C307 P31 C301 103.1(3) . . ?
C313 P31 C301 103.7(4) . . ?
C307 P31 Cu7 116.7(2) . . ?
C313 P31 Cu7 116.9(3) . . ?
C301 P31 Cu7 110.5(2) . . ?
C313 P32 C314 102.7(4) . . ?
C313 P32 C320 102.7(4) . . ?
C314 P32 C320 102.8(3) . . ?
C313 P32 Cu8 112.7(3) . . ?
C314 P32 Cu8 116.2(3) . . ?
C320 P32 Cu8 117.8(3) . . ?
C331 P33 C337 100.3(3) . . ?
C331 P33 C343 105.5(3) . . ?
C337 P33 C343 104.0(4) . . ?
C331 P33 Cu7 113.4(2) . . ?
C337 P33 Cu7 119.1(2) . . ?
C343 P33 Cu7 113.0(3) . . ?
C344 P34 C343 103.7(4) . . ?
C344 P34 C350 104.1(4) . . ?
C343 P34 C350 103.5(4) . . ?
C344 P34 Cu8 113.2(3) . . ?
C343 P34 Cu8 115.6(3) . . ?
C350 P34 Cu8 115.3(2) . . ?
C407 P41 C401 103.4(3) . . ?
C407 P41 C413 104.2(4) . . ?
C401 P41 C413 103.4(4) . . ?
C407 P41 Cu9 119.6(2) . . ?
C401 P41 Cu9 110.3(2) . . ?
C413 P41 Cu9 114.2(3) . . ?
C414 P42 C420 102.8(3) . . ?
C414 P42 C413 106.4(4) . . ?
C420 P42 C413 100.7(4) . . ?
C414 P42 Cu10 117.8(2) . . ?
C420 P42 Cu10 111.8(2) . . ?
C413 P42 Cu10 115.3(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 115.6(4) . . ?
C6 C1 P1 124.4(4) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 122.8(5) . . ?
C12 C7 P1 117.0(5) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
P1 C13 P2 109.3(5) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P2 121.3(5) . . ?
C19 C14 P2 118.7(5) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P2 117.5(2) . . ?
C25 C20 P2 122.5(2) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C31 P3 C637 75.38(13) . . ?
C31 P3 C43 108.39(8) . . ?
C637 P3 C43 100.32(15) . . ?
C31 P3 C643 106.61(7) . . ?
C637 P3 C643 114.85(16) . . ?
C43 P3 C643 15.19(2) . . ?
C31 P3 C37 97.5 . . ?
C637 P3 C37 23.92(12) . . ?
C43 P3 C37 84.89(11) . . ?
C643 P3 C37 100.08(11) . . ?
C31 P3 Cu1 126.21(12) . . ?
C637 P3 Cu1 120.49(15) . . ?
C43 P3 Cu1 116.86(13) . . ?
C643 P3 Cu1 109.56(13) . . ?
C37 P3 Cu1 113.45(15) . . ?
C744 P4 C750 70.15(10) . . ?
C744 P4 C43 105.09(17) . . ?
C750 P4 C43 103.76(15) . . ?
C744 P4 C643 119.48(18) . . ?
C750 P4 C643 103.47(14) . . ?
C43 P4 C643 15.07(2) . . ?
C744 P4 C50 97.11(12) . . ?
C750 P4 C50 28.2 . . ?
C43 P4 C50 105.12(14) . . ?
C643 P4 C50 97.63(13) . . ?
C744 P4 C44 24.82(5) . . ?
C750 P4 C44 92.25(13) . . ?
C43 P4 C44 89.30(14) . . ?
C643 P4 C44 104.35(14) . . ?
C50 P4 C44 120.24(13) . . ?
C744 P4 Cu2 119.68(15) . . ?
C750 P4 Cu2 124.58(15) . . ?
C43 P4 Cu2 121.70(13) . . ?
C643 P4 Cu2 112.60(13) . . ?
C50 P4 Cu2 104.28(14) . . ?
C44 P4 Cu2 116.34(14) . . ?
C36 C31 C32 120.0 . . ?
C36 C31 P3 117.2 . . ?
C32 C31 P3 121.1 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P3 120.2 . . ?
C42 C37 P3 119.8 . . ?
C39 C38 C37 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
P4 C43 P3 112.87(11) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P4 119.97(7) . . ?
C55 C50 P4 120.01(7) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C745 C744 C749 120.0 . . ?
C745 C744 P4 121.02(10) . . ?
C749 C744 P4 117.81(10) . . ?
C744 C745 C746 120.0 . . ?
C745 C746 C747 120.0 . . ?
C748 C747 C746 120.0 . . ?
C747 C748 C749 120.0 . . ?
C748 C749 C744 120.0 . . ?
C642 C637 C638 120.0 . . ?
C642 C637 P3 113.01(10) . . ?
C638 C637 P3 125.51(10) . . ?
C639 C638 C637 120.0 . . ?
C638 C639 C640 120.0 . . ?
C639 C640 C641 120.0 . . ?
C642 C641 C640 120.0 . . ?
C637 C642 C641 120.0 . . ?
P3 C643 P4 107.22(11) . . ?
C755 C750 C751 120.0 . . ?
C755 C750 P4 110.69(10) . . ?
C751 C750 P4 128.79(10) . . ?
C752 C751 C750 120.0 . . ?
C753 C752 C751 120.0 . . ?
C752 C753 C754 120.0 . . ?
C755 C754 C753 120.0 . . ?
C754 C755 C750 120.0 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 P4 122.07(8) . . ?
C49 C44 P4 117.77(8) . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C44 C49 C48 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P11 120.8(7) . . ?
C106 C101 P11 119.2(7) . . ?
C103 C102 C101 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C101 120.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 P11 122.6(6) . . ?
C112 C107 P11 117.2(6) . . ?
C107 C108 C109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C107 120.0 . . ?
P11 C113 P12 109.7(6) . . ?
C119 C114 C115 120.0 . . ?
C119 C114 P12 123.2(5) . . ?
C115 C114 P12 116.8(5) . . ?
C116 C115 C114 120.0 . . ?
C115 C116 C117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C117 C118 C119 120.0 . . ?
C118 C119 C114 120.0 . . ?
C121 C120 C125 120.0 . . ?
C121 C120 P12 121.3(4) . . ?
C125 C120 P12 118.6(4) . . ?
C122 C121 C120 120.0 . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C124 C125 C120 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 P13 122.0(5) . . ?
C136 C131 P13 118.0(5) . . ?
C131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C135 C134 C133 120.0 . . ?
C134 C135 C136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C138 C137 C142 120.0 . . ?
C138 C137 P13 122.5(5) . . ?
C142 C137 P13 117.5(5) . . ?
C137 C138 C139 120.0 . . ?
C138 C139 C140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C140 C141 C142 120.0 . . ?
C141 C142 C137 120.0 . . ?
P13 C143 P14 109.2(5) . . ?
C145 C144 C149 120.0 . . ?
C145 C144 P14 117.1(5) . . ?
C149 C144 P14 122.8(5) . . ?
C144 C145 C146 120.0 . . ?
C145 C146 C147 120.0 . . ?
C148 C147 C146 120.0 . . ?
C147 C148 C149 120.0 . . ?
C148 C149 C144 120.0 . . ?
C151 C150 C155 120.0 . . ?
C151 C150 P14 119.7(5) . . ?
C155 C150 P14 120.3(5) . . ?
C150 C151 C152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C152 C153 C154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C154 C155 C150 120.0 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 P21 124.2(3) . . ?
C206 C201 P21 115.6(3) . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C208 C207 C212 120.0 . . ?
C208 C207 P21 121.9(3) . . ?
C212 C207 P21 118.0(3) . . ?
C209 C208 C207 120.0 . . ?
C208 C209 C210 120.0 . . ?
C211 C210 C209 120.0 . . ?
C210 C211 C212 120.0 . . ?
C211 C212 C207 120.0 . . ?
P22 C213 P21 113.0(5) . . ?
C215 C214 C219 120.0 . . ?
C215 C214 P22 122.4(3) . . ?
C219 C214 P22 117.6(3) . . ?
C214 C215 C216 120.0 . . ?
C217 C216 C215 120.0 . . ?
C218 C217 C216 120.0 . . ?
C217 C218 C219 120.0 . . ?
C218 C219 C214 120.0 . . ?
C221 C220 C225 120.0 . . ?
C221 C220 P22 122.6(3) . . ?
C225 C220 P22 117.4(3) . . ?
C220 C221 C222 120.0 . . ?
C223 C222 C221 120.0 . . ?
C222 C223 C224 120.0 . . ?
C225 C224 C223 120.0 . . ?
C224 C225 C220 120.0 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 P23 121.5(3) . . ?
C236 C231 P23 118.4(3) . . ?
C231 C232 C233 120.0 . . ?
C232 C233 C234 120.0 . . ?
C235 C234 C233 120.0 . . ?
C236 C235 C234 120.0 . . ?
C235 C236 C231 120.0 . . ?
C238 C237 C242 120.0 . . ?
C238 C237 P23 121.7(3) . . ?
C242 C237 P23 118.3(3) . . ?
C237 C238 C239 120.0 . . ?
C240 C239 C238 120.0 . . ?
C239 C240 C241 120.0 . . ?
C242 C241 C240 120.0 . . ?
C241 C242 C237 120.0 . . ?
P23 C243 P24 108.3(4) . . ?
C245 C244 C249 120.0 . . ?
C245 C244 P24 121.1(3) . . ?
C249 C244 P24 118.8(3) . . ?
C246 C245 C244 120.0 . . ?
C245 C246 C247 120.0 . . ?
C246 C247 C248 120.0 . . ?
C249 C248 C247 120.0 . . ?
C248 C249 C244 120.0 . . ?
C255 C250 C251 120.0 . . ?
C255 C250 P24 116.1(3) . . ?
C251 C250 P24 123.8(3) . . ?
C252 C251 C250 120.0 . . ?
C251 C252 C253 120.0 . . ?
C254 C253 C252 120.0 . . ?
C255 C254 C253 120.0 . . ?
C254 C255 C250 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P31 121.8(4) . . ?
C306 C301 P31 117.7(4) . . ?
C303 C302 C301 120.0 . . ?
C304 C303 C302 120.0 . . ?
C303 C304 C305 120.0 . . ?
C306 C305 C304 120.0 . . ?
C305 C306 C301 120.0 . . ?
C308 C307 C312 120.0 . . ?
C308 C307 P31 122.0(3) . . ?
C312 C307 P31 118.0(3) . . ?
C309 C308 C307 120.0 . . ?
C310 C309 C308 120.0 . . ?
C311 C310 C309 120.0 . . ?
C310 C311 C312 120.0 . . ?
C311 C312 C307 120.0 . . ?
P32 C313 P31 110.3(5) . . ?
C315 C314 C319 120.0 . . ?
C315 C314 P32 118.7(4) . . ?
C319 C314 P32 121.2(4) . . ?
C316 C315 C314 120.0 . . ?
C315 C316 C317 120.0 . . ?
C318 C317 C316 120.0 . . ?
C319 C318 C317 120.0 . . ?
C318 C319 C314 120.0 . . ?
C321 C320 C325 120.0 . . ?
C321 C320 P32 115.9(4) . . ?
C325 C320 P32 124.0(4) . . ?
C322 C321 C320 120.0 . . ?
C321 C322 C323 120.0 . . ?
C322 C323 C324 120.0 . . ?
C325 C324 C323 120.0 . . ?
C324 C325 C320 120.0 . . ?
C332 C331 C336 120.0 . . ?
C332 C331 P33 124.7(3) . . ?
C336 C331 P33 115.1(3) . . ?
C331 C332 C333 120.0 . . ?
C334 C333 C332 120.0 . . ?
C333 C334 C335 120.0 . . ?
C336 C335 C334 120.0 . . ?
C335 C336 C331 120.0 . . ?
C338 C337 C342 120.0 . . ?
C338 C337 P33 120.9(3) . . ?
C342 C337 P33 119.1(3) . . ?
C339 C338 C337 120.0 . . ?
C338 C339 C340 120.0 . . ?
C341 C340 C339 120.0 . . ?
C340 C341 C342 120.0 . . ?
C341 C342 C337 120.0 . . ?
P34 C343 P33 109.3(5) . . ?
C345 C344 C349 120.0 . . ?
C345 C344 P34 121.4(4) . . ?
C349 C344 P34 118.5(4) . . ?
C346 C345 C344 120.0 . . ?
C345 C346 C347 120.0 . . ?
C348 C347 C346 120.0 . . ?
C347 C348 C349 120.0 . . ?
C348 C349 C344 120.0 . . ?
C351 C350 C355 120.0 . . ?
C351 C350 P34 116.5(4) . . ?
C355 C350 P34 123.5(4) . . ?
C352 C351 C350 120.0 . . ?
C353 C352 C351 120.0 . . ?
C352 C353 C354 120.0 . . ?
C355 C354 C353 120.0 . . ?
C354 C355 C350 120.0 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 P41 119.9(4) . . ?
C406 C401 P41 120.0(4) . . ?
C403 C402 C401 120.0 . . ?
C402 C403 C404 120.0 . . ?
C405 C404 C403 120.0 . . ?
C404 C405 C406 120.0 . . ?
C405 C406 C401 120.0 . . ?
C412 C407 C408 120.0 . . ?
C412 C407 P41 117.2(4) . . ?
C408 C407 P41 122.8(4) . . ?
C409 C408 C407 120.0 . . ?
C410 C409 C408 120.0 . . ?
C409 C410 C411 120.0 . . ?
C412 C411 C410 120.0 . . ?
C411 C412 C407 120.0 . . ?
P42 C413 P41 116.2(5) . . ?
C415 C414 C419 120.0 . . ?
C415 C414 P42 116.2(3) . . ?
C419 C414 P42 123.8(3) . . ?
C416 C415 C414 120.0 . . ?
C415 C416 C417 120.0 . . ?
C416 C417 C418 120.0 . . ?
C419 C418 C417 120.0 . . ?
C418 C419 C414 120.0 . . ?
C421 C420 C425 120.0 . . ?
C421 C420 P42 119.6(4) . . ?
C425 C420 P42 120.2(4) . . ?
C422 C421 C420 120.0 . . ?
C421 C422 C423 120.0 . . ?
C422 C423 C424 120.0 . . ?
C425 C424 C423 120.0 . . ?
C424 C425 C420 120.0 . . ?
C501 N1 Cu1 172.5(10) . . ?
C502 N2 Cu8 166.2(9) . . ?
C503 N3 Cu6 176.7(7) . . ?
C504 N4 Cu5 170.0(9) . . ?
C505 N5 Cu4 168.9(10) . . ?
C506 N6 Cu2 175.8(9) . . ?
C507 N7 Cu1 158.0(9) . . ?
C507 N7 Cu2 117.7(9) . . ?
Cu1 N7 Cu2 83.9(4) . . ?
C508 N8 Cu8 160.2(8) . . ?
C508 N8 Cu7 117.3(7) . . ?
Cu8 N8 Cu7 81.6(3) . . ?
C509 N9 Cu5 159.9(8) . . ?
C509 N9 Cu6 114.5(7) . . ?
Cu5 N9 Cu6 84.3(4) . . ?
C510 N10 Cu4 160.9(9) . . ?
C510 N10 Cu3 117.4(8) . . ?
Cu4 N10 Cu3 81.4(4) . . ?
N10 C510 Cu10 172.4(9) . . ?
N1 C501 Au1 172.1(11) . . ?
N2 C502 Au1 175.7(10) . . ?
N3 C503 Cu7 176.6(7) . . ?
N4 C504 Au2 171.7(10) . . ?
N5 C505 Au2 171.2(10) . . ?
N6 C506 Cu3 176.4(12) . . ?
N7 C507 Cu10 178.5(10) . . ?
N8 C508 Cu9 175.9(8) . . ?
N9 C509 Cu9 173.9(8) . . ?
F1 P100 F4 89.9(4) . . ?
F1 P100 F5 90.1(4) . . ?
F4 P100 F5 90.9(4) . . ?
F1 P100 F3 92.3(5) . . ?
F4 P100 F3 90.3(5) . . ?
F5 P100 F3 177.3(5) . . ?
F1 P100 F2 89.7(4) . . ?
F4 P100 F2 179.4(5) . . ?
F5 P100 F2 89.5(4) . . ?
F3 P100 F2 89.3(4) . . ?
F1 P100 F6 178.0(5) . . ?
F4 P100 F6 90.6(4) . . ?
F5 P100 F6 87.9(4) . . ?
F3 P100 F6 89.7(5) . . ?
F2 P100 F6 89.9(4) . . ?
F12 P200 F11 83.3(8) . . ?
F12 P200 F16 79.7(10) . . ?
F11 P200 F16 95.3(8) . . ?
F12 P200 F14 94.0(13) . . ?
F11 P200 F14 174.9(11) . . ?
F16 P200 F14 88.4(8) . . ?
F12 P200 F15 94.4(10) . . ?
F11 P200 F15 88.2(7) . . ?
F16 P200 F15 172.6(11) . . ?
F14 P200 F15 87.7(8) . . ?
F12 P200 F13 162.3(14) . . ?
F11 P200 F13 79.7(13) . . ?
F16 P200 F13 97.0(9) . . ?
F14 P200 F13 103.3(13) . . ?
F15 P200 F13 90.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.169
####################################################################### 
# 
# 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_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1895186'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6665(14)
_cell_length_b                   20.6256(18)
_cell_length_c                   18.0048(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.255(5)
_cell_angle_gamma                90.00
_cell_volume                     5971.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    225(2)
_cell_measurement_reflns_used    3275
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      18.83

_exptl_crystal_description       prims
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.195
_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      225(2)
_diffrn_radiation_wavelength     0.71073
_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            40087
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.47
_reflns_number_total             13467
_reflns_number_gt                5864
_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. 
;

_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)+(0.0843P)²+0.0000P] 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         13467
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_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
Cu1 Cu 0.25190(4) 0.14124(3) 0.77041(4) 0.0378(2) Uani 1 1 d . . .
Cu2 Cu 0.26994(4) 0.00789(3) 0.82424(4) 0.0404(2) Uani 1 1 d . B .
Cu3 Cu 0.50154(4) 0.08936(3) 0.97544(4) 0.0551(3) Uani 1 1 d . . .
P1 P 0.12705(8) 0.16416(7) 0.79225(8) 0.0360(4) Uani 1 1 d . B .
P2 P 0.15058(9) 0.02749(7) 0.85584(9) 0.0380(4) Uani 1 1 d . . .
P11 P 0.26957(9) 0.12120(7) 0.65141(8) 0.0400(4) Uani 1 1 d . A .
P12 P 0.27804(9) -0.01902(7) 0.70524(8) 0.0380(4) Uani 1 1 d . . .
C7 C 0.1279(3) 0.2057(2) 0.8822(3) 0.0401(14) Uani 1 1 d . . .
C8 C 0.0590(5) 0.2103(3) 0.9099(5) 0.083(2) Uani 1 1 d . B .
H8 H 0.0092 0.1916 0.8826 0.100 Uiso 1 1 calc R . .
C9 C 0.0630(7) 0.2430(4) 0.9795(6) 0.105(3) Uani 1 1 d . . .
H9 H 0.0162 0.2440 0.9984 0.126 Uiso 1 1 calc R B .
C10 C 0.1309(8) 0.2718(4) 1.0180(5) 0.105(4) Uani 1 1 d . B .
H10 H 0.1323 0.2944 1.0630 0.126 Uiso 1 1 calc R . .
C11 C 0.2001(7) 0.2683(5) 0.9907(6) 0.135(5) Uani 1 1 d . . .
H11 H 0.2489 0.2880 1.0185 0.162 Uiso 1 1 calc R B .
C12 C 0.1994(4) 0.2356(4) 0.9219(4) 0.091(3) Uani 1 1 d . B .
H12 H 0.2468 0.2344 0.9039 0.109 Uiso 1 1 calc R . .
C13 C 0.0765(3) 0.0855(2) 0.7963(3) 0.0448(15) Uani 1 1 d . B .
H13A H 0.0559 0.0683 0.7447 0.054 Uiso 1 1 calc R . .
H13B H 0.0295 0.0913 0.8180 0.054 Uiso 1 1 calc R . .
C14 C 0.1587(4) 0.0505(2) 0.9553(3) 0.0407(14) Uani 1 1 d . B .
C15 C 0.0896(5) 0.0531(3) 0.9838(4) 0.0678(19) Uani 1 1 d . . .
H15 H 0.0380 0.0423 0.9514 0.081 Uiso 1 1 calc R B .
C16 C 0.0945(5) 0.0713(3) 1.0598(5) 0.074(2) Uani 1 1 d . B .
H16 H 0.0471 0.0728 1.0778 0.088 Uiso 1 1 calc R . .
C17 C 0.1722(6) 0.0872(3) 1.1076(4) 0.077(2) Uani 1 1 d . . .
H17 H 0.1770 0.0986 1.1586 0.092 Uiso 1 1 calc R B .
C18 C 0.2400(5) 0.0862(4) 1.0809(5) 0.085(2) Uani 1 1 d . B .
H18 H 0.2913 0.0982 1.1131 0.102 Uiso 1 1 calc R . .
C19 C 0.2343(4) 0.0671(3) 1.0041(4) 0.0627(19) Uani 1 1 d . . .
H19 H 0.2819 0.0657 0.9865 0.075 Uiso 1 1 calc R B .
C20 C 0.0940(4) -0.0485(3) 0.8449(3) 0.0481(15) Uani 1 1 d . B .
C21 C 0.0228(4) -0.0619(3) 0.7865(4) 0.0560(17) Uani 1 1 d . . .
H21 H -0.0003 -0.0296 0.7513 0.067 Uiso 1 1 calc R B .
C22 C -0.0145(5) -0.1230(4) 0.7795(4) 0.071(2) Uani 1 1 d . B .
H22 H -0.0617 -0.1311 0.7396 0.086 Uiso 1 1 calc R . .
C23 C 0.0178(5) -0.1706(3) 0.8309(5) 0.074(2) Uani 1 1 d . . .
H23 H -0.0072 -0.2113 0.8262 0.089 Uiso 1 1 calc R B .
C24 C 0.0874(5) -0.1585(3) 0.8897(5) 0.082(2) Uani 1 1 d . B .
H24 H 0.1083 -0.1908 0.9257 0.098 Uiso 1 1 calc R . .
C25 C 0.1272(5) -0.0988(3) 0.8965(4) 0.067(2) Uani 1 1 d . . .
H25 H 0.1759 -0.0921 0.9352 0.080 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.055(5) Uiso 0.361(9) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.154(15) Uiso 0.361(9) 1 d P A 1
H32 H 0.1695 0.2240 0.6219 0.185 Uiso 0.361(9) 1 calc PR A 1
C33 C 0.109(2) 0.2426(15) 0.494(2) 0.153(13) Uiso 0.361(9) 1 d P A 1
H33 H 0.0550 0.2563 0.4886 0.184 Uiso 0.361(9) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.24(2) Uiso 0.361(9) 1 d P A 1
H34 H 0.1364 0.2775 0.4032 0.288 Uiso 0.361(9) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.48(5) Uiso 0.361(9) 1 d P A 1
H35 H 0.2221 0.1955 0.3817 0.580 Uiso 0.361(9) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.166(14) Uiso 0.361(9) 1 d P A 1
H36 H 0.2925 0.1320 0.4857 0.199 Uiso 0.361(9) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.0266(19) Uiso 0.639(9) 1 d P A 2
C332 C 0.2074(7) 0.2358(5) 0.5822(6) 0.062(3) Uiso 0.639(9) 1 d P A 2
H332 H 0.2416 0.2525 0.6275 0.075 Uiso 0.639(9) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.075(4) Uiso 0.639(9) 1 d P A 2
H333 H 0.1496 0.3209 0.5344 0.090 Uiso 0.639(9) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.056(3) Uiso 0.639(9) 1 d P A 2
H334 H 0.0842 0.2800 0.4133 0.067 Uiso 0.639(9) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.083(4) Uiso 0.639(9) 1 d P A 2
H335 H 0.0894 0.1693 0.3889 0.100 Uiso 0.639(9) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.076(4) Uiso 0.639(9) 1 d P A 2
H336 H 0.1637 0.1001 0.4847 0.091 Uiso 0.639(9) 1 calc PR A 2
C37 C 0.3771(4) 0.1230(3) 0.6423(4) 0.0582(18) Uani 1 1 d . . .
C38 C 0.3989(7) 0.0936(4) 0.5793(6) 0.109(3) Uani 1 1 d . B .
H38 H 0.3593 0.0754 0.5384 0.130 Uiso 1 1 calc R . .
C39 C 0.4856(9) 0.0937(5) 0.5823(8) 0.132(4) Uani 1 1 d . . .
H39 H 0.5027 0.0748 0.5422 0.159 Uiso 1 1 calc R B .
C40 C 0.5444(7) 0.1208(5) 0.6428(9) 0.122(4) Uani 1 1 d . B .
H40 H 0.6005 0.1191 0.6440 0.146 Uiso 1 1 calc R . .
C41 C 0.5200(5) 0.1495(4) 0.6997(7) 0.095(3) Uani 1 1 d . . .
H41 H 0.5599 0.1697 0.7388 0.115 Uiso 1 1 calc R B .
C42 C 0.4398(4) 0.1507(3) 0.7032(4) 0.0622(19) Uani 1 1 d . B .
H42 H 0.4260 0.1695 0.7452 0.075 Uiso 1 1 calc R . .
C43 C 0.2352(3) 0.0377(3) 0.6252(3) 0.0445(15) Uani 1 1 d . A .
H43A H 0.2531 0.0246 0.5804 0.053 Uiso 1 1 calc R . .
H43B H 0.1749 0.0360 0.6119 0.053 Uiso 1 1 calc R . .
C44 C 0.3809(3) -0.0402(3) 0.6947(4) 0.0484(16) Uani 1 1 d . B .
C45 C 0.3919(4) -0.0807(3) 0.6364(4) 0.072(2) Uani 1 1 d . . .
H45 H 0.3465 -0.0994 0.6016 0.086 Uiso 1 1 calc R B .
C46 C 0.4716(6) -0.0925(4) 0.6314(6) 0.105(3) Uani 1 1 d . B .
H46 H 0.4787 -0.1200 0.5926 0.127 Uiso 1 1 calc R . .
C47 C 0.5394(6) -0.0667(4) 0.6791(7) 0.117(4) Uani 1 1 d . . .
H47 H 0.5918 -0.0745 0.6719 0.140 Uiso 1 1 calc R B .
C48 C 0.5303(4) -0.0282(4) 0.7397(6) 0.090(3) Uani 1 1 d . B .
H48 H 0.5769 -0.0106 0.7742 0.108 Uiso 1 1 calc R . .
C49 C 0.4507(4) -0.0159(3) 0.7488(4) 0.0579(18) Uani 1 1 d . . .
H49 H 0.4443 0.0083 0.7904 0.069 Uiso 1 1 calc R B .
C50 C 0.2156(4) -0.0920(3) 0.6772(4) 0.0471(15) Uani 1 1 d . B .
C51 C 0.1646(5) -0.1019(3) 0.6024(4) 0.084(3) Uani 1 1 d . . .
H51 H 0.1647 -0.0723 0.5635 0.100 Uiso 1 1 calc R B .
C52 C 0.1137(5) -0.1569(4) 0.5873(5) 0.100(3) Uani 1 1 d . B .
H52 H 0.0787 -0.1634 0.5383 0.120 Uiso 1 1 calc R . .
C53 C 0.1150(4) -0.2015(3) 0.6444(5) 0.081(3) Uani 1 1 d . . .
H53 H 0.0807 -0.2378 0.6339 0.098 Uiso 1 1 calc R B .
C54 C 0.1657(4) -0.1929(3) 0.7152(5) 0.071(2) Uani 1 1 d . B .
H54 H 0.1672 -0.2241 0.7529 0.086 Uiso 1 1 calc R . .
C55 C 0.2163(4) -0.1379(3) 0.7332(4) 0.0540(17) Uani 1 1 d . . .
H55 H 0.2503 -0.1322 0.7828 0.065 Uiso 1 1 calc R B .
C100 C 0.4005(13) 0.1166(8) 0.9111(12) 0.039(5) Uiso 0.50(5) 1 d P B 1
N100 N 0.3538(13) 0.1286(12) 0.8536(15) 0.049(9) Uiso 0.50(5) 1 d P B 1
N101 N 0.4133(10) 0.1191(6) 0.8982(9) 0.028(5) Uiso 0.50(5) 1 d P B 2
C101 C 0.3440(15) 0.1289(12) 0.8583(15) 0.033(8) Uiso 0.50(5) 1 d P B 2
C200 C 0.4124(8) -0.0566(6) 0.9489(8) 0.040(4) Uiso 0.72(4) 1 d P . 1
N200 N 0.3504(7) -0.0364(5) 0.9078(5) 0.036(3) Uiso 0.72(4) 1 d P B 1
N201 N 0.3994(16) -0.0602(12) 0.9599(16) 0.032(8) Uiso 0.28(4) 1 d P . 2
C201 C 0.3669(19) -0.0281(13) 0.8973(16) 0.031(7) Uiso 0.28(4) 1 d P B 2
C1 C 0.0444(6) 0.2084(5) 0.7232(6) 0.051(8) Uiso 0.501(15) 1 d PG B 1
C2 C 0.0658(5) 0.2684(6) 0.6989(8) 0.075(5) Uiso 0.501(15) 1 d PG B 1
H2 H 0.1194 0.2844 0.7181 0.090 Uiso 0.501(15) 1 calc PR B 1
C3 C 0.0069(7) 0.3044(5) 0.6460(8) 0.096(6) Uiso 0.501(15) 1 d PG B 1
H3 H 0.0212 0.3446 0.6297 0.115 Uiso 0.501(15) 1 calc PR B 1
C4 C -0.0732(7) 0.2805(5) 0.6173(6) 0.072(5) Uiso 0.501(15) 1 d PG B 1
H4 H -0.1126 0.3046 0.5819 0.087 Uiso 0.501(15) 1 calc PR B 1
C5 C -0.0946(6) 0.2205(5) 0.6416(7) 0.068(5) Uiso 0.501(15) 1 d PG B 1
H5 H -0.1482 0.2045 0.6225 0.082 Uiso 0.501(15) 1 calc PR B 1
C6 C -0.0357(7) 0.1844(4) 0.6946(7) 0.056(4) Uiso 0.501(15) 1 d PG B 1
H6 H -0.0500 0.1443 0.7108 0.068 Uiso 0.501(15) 1 calc PR B 1
C301 C 0.0527(5) 0.2131(4) 0.7205(5) 0.027(5) Uiso 0.499(15) 1 d PG B 2
C302 C 0.0635(5) 0.2800(4) 0.7230(5) 0.040(3) Uiso 0.499(15) 1 d PG B 2
H302 H 0.1050 0.2987 0.7620 0.048 Uiso 0.499(15) 1 calc PR B 2
C303 C 0.0124(6) 0.3189(3) 0.6671(6) 0.051(4) Uiso 0.499(15) 1 d PG B 2
H303 H 0.0197 0.3636 0.6688 0.061 Uiso 0.499(15) 1 calc PR B 2
C304 C -0.0496(6) 0.2910(4) 0.6088(5) 0.072(5) Uiso 0.499(15) 1 d PG B 2
H304 H -0.0838 0.3170 0.5714 0.086 Uiso 0.499(15) 1 calc PR B 2
C305 C -0.0605(7) 0.2241(4) 0.6063(6) 0.076(5) Uiso 0.499(15) 1 d PG B 2
H305 H -0.1020 0.2054 0.5673 0.091 Uiso 0.499(15) 1 calc PR B 2
C306 C -0.0093(7) 0.1852(3) 0.6622(6) 0.056(4) Uiso 0.499(15) 1 d PG B 2
H306 H -0.0166 0.1405 0.6606 0.068 Uiso 0.499(15) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.96(2) . ?
Cu1 C101 1.91(3) . ?
Cu1 P1 2.2669(16) . ?
Cu1 P11 2.2759(18) . ?
Cu1 Cu2 2.9054(9) . ?
Cu2 C201 1.94(2) . ?
Cu2 N200 1.958(8) . ?
Cu2 P2 2.2450(17) . ?
Cu2 P12 2.2516(17) . ?
Cu3 C200 1.827(12) 3_657 ?
Cu3 C100 1.862(17) . ?
Cu3 N101 1.843(12) . ?
Cu3 N201 1.85(2) 3_657 ?
P1 C1 1.836(7) . ?
P1 C7 1.828(6) . ?
P1 C13 1.838(5) . ?
P1 C301 1.839(6) . ?
P2 C20 1.812(6) . ?
P2 C14 1.824(6) . ?
P2 C13 1.846(5) . ?
P11 C31 1.8112(14) . ?
P11 C43 1.837(5) . ?
P11 C37 1.842(7) . ?
P11 C331 1.9098(14) . ?
P12 C44 1.827(6) . ?
P12 C50 1.825(6) . ?
P12 C43 1.848(5) . ?
C7 C12 1.366(8) . ?
C7 C8 1.372(9) . ?
C8 C9 1.408(11) . ?
C9 C10 1.306(12) . ?
C10 C11 1.369(13) . ?
C11 C12 1.407(11) . ?
C14 C19 1.375(8) . ?
C14 C15 1.380(9) . ?
C15 C16 1.400(9) . ?
C16 C17 1.393(10) . ?
C17 C18 1.340(11) . ?
C18 C19 1.418(9) . ?
C20 C25 1.406(8) . ?
C20 C21 1.391(8) . ?
C21 C22 1.396(8) . ?
C22 C23 1.360(9) . ?
C23 C24 1.373(10) . ?
C24 C25 1.389(9) . ?
C31 C32 1.4056 . ?
C31 C36 1.41489(13) . ?
C32 C33 1.67(3) . ?
C33 C34 1.33(4) . ?
C34 C35 1.4059 . ?
C35 C36 1.39882(11) . ?
C331 C332 1.400(11) . ?
C331 C336 1.40010(13) . ?
C332 C333 1.452(10) . ?
C333 C334 1.40006(13) . ?
C334 C335 1.40051(12) . ?
C335 C336 1.3986 . ?
C37 C38 1.415(10) . ?
C37 C42 1.421(9) . ?
C38 C39 1.431(14) . ?
C39 C40 1.377(15) . ?
C40 C41 1.338(14) . ?
C41 C42 1.353(10) . ?
C44 C49 1.399(8) . ?
C44 C45 1.391(9) . ?
C45 C46 1.376(10) . ?
C46 C47 1.337(12) . ?
C47 C48 1.390(12) . ?
C48 C49 1.402(9) . ?
C50 C51 1.406(8) . ?
C50 C55 1.379(8) . ?
C51 C52 1.401(9) . ?
C52 C53 1.374(11) . ?
C53 C54 1.344(9) . ?
C54 C55 1.401(8) . ?
C100 N100 1.15(3) . ?
N101 C101 1.21(3) . ?
C200 N200 1.178(15) . ?
C200 Cu3 1.827(12) 3_657 ?
N201 C201 1.30(4) . ?
N201 Cu3 1.85(2) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
N100 Cu1 C101 5.8(13) . . ?
N100 Cu1 P1 123.0(7) . . ?
C101 Cu1 P1 117.3(8) . . ?
N100 Cu1 P11 113.2(7) . . ?
C101 Cu1 P11 118.8(8) . . ?
P1 Cu1 P11 123.59(6) . . ?
N100 Cu1 Cu2 68.1(7) . . ?
C101 Cu1 Cu2 66.9(8) . . ?
P1 Cu1 Cu2 99.13(4) . . ?
P11 Cu1 Cu2 96.57(4) . . ?
C201 Cu2 N200 12.0(10) . . ?
C201 Cu2 P2 122.1(11) . . ?
N200 Cu2 P2 111.3(4) . . ?
C201 Cu2 P12 107.6(9) . . ?
N200 Cu2 P12 114.5(3) . . ?
P2 Cu2 P12 124.37(6) . . ?
C201 Cu2 Cu1 125.6(10) . . ?
N200 Cu2 Cu1 133.5(3) . . ?
P2 Cu2 Cu1 83.88(4) . . ?
P12 Cu2 Cu1 86.72(4) . . ?
C200 Cu3 C100 168.3(10) 3_657 . ?
C200 Cu3 N101 177.8(6) 3_657 . ?
C100 Cu3 N101 11.1(7) . . ?
C200 Cu3 N201 10.5(10) 3_657 3_657 ?
C100 Cu3 N201 178.4(12) . 3_657 ?
N101 Cu3 N201 169.9(12) . 3_657 ?
C1 P1 C7 101.3(4) . . ?
C1 P1 C13 101.3(4) . . ?
C7 P1 C13 106.0(3) . . ?
C1 P1 C301 5.8(5) . . ?
C7 P1 C301 102.2(3) . . ?
C13 P1 C301 106.3(3) . . ?
C1 P1 Cu1 123.0(4) . . ?
C7 P1 Cu1 117.22(18) . . ?
C13 P1 Cu1 105.91(19) . . ?
C301 P1 Cu1 118.2(3) . . ?
C20 P2 C14 103.5(3) . . ?
C20 P2 C13 104.4(3) . . ?
C14 P2 C13 105.5(3) . . ?
C20 P2 Cu2 106.7(2) . . ?
C14 P2 Cu2 117.00(19) . . ?
C13 P2 Cu2 118.1(2) . . ?
C31 P11 C43 105.33(17) . . ?
C31 P11 C37 90.8(2) . . ?
C43 P11 C37 104.0(3) . . ?
C31 P11 C331 16.217(12) . . ?
C43 P11 C331 101.77(16) . . ?
C37 P11 C331 107.0(2) . . ?
C31 P11 Cu1 129.21(8) . . ?
C43 P11 Cu1 107.7(2) . . ?
C37 P11 Cu1 116.7(2) . . ?
C331 P11 Cu1 117.84(7) . . ?
C44 P12 C50 104.9(3) . . ?
C44 P12 C43 104.6(3) . . ?
C50 P12 C43 103.4(2) . . ?
C44 P12 Cu2 116.8(2) . . ?
C50 P12 Cu2 107.1(2) . . ?
C43 P12 Cu2 118.6(2) . . ?
C12 C7 C8 118.5(6) . . ?
C12 C7 P1 118.6(5) . . ?
C8 C7 P1 122.9(5) . . ?
C7 C8 C9 120.6(8) . . ?
C10 C9 C8 121.5(10) . . ?
C9 C10 C11 118.7(9) . . ?
C12 C11 C10 122.0(9) . . ?
C7 C12 C11 118.7(8) . . ?
P1 C13 P2 110.6(3) . . ?
C19 C14 C15 117.9(6) . . ?
C19 C14 P2 120.7(5) . . ?
C15 C14 P2 121.4(4) . . ?
C14 C15 C16 122.3(6) . . ?
C17 C16 C15 118.2(7) . . ?
C18 C17 C16 120.7(7) . . ?
C17 C18 C19 120.5(7) . . ?
C14 C19 C18 120.5(7) . . ?
C25 C20 C21 117.4(6) . . ?
C25 C20 P2 117.6(5) . . ?
C21 C20 P2 124.8(5) . . ?
C22 C21 C20 121.3(6) . . ?
C21 C22 C23 120.2(7) . . ?
C24 C23 C22 119.8(7) . . ?
C23 C24 C25 121.1(7) . . ?
C20 C25 C24 120.1(7) . . ?
C32 C31 C36 120.529(3) . . ?
C32 C31 P11 108.52(5) . . ?
C36 C31 P11 130.69(5) . . ?
C31 C32 C33 117.3(12) . . ?
C34 C33 C32 108(2) . . ?
C35 C34 C33 126.6(14) . . ?
C36 C35 C34 119.440(6) . . ?
C35 C36 C31 120.039(6) . . ?
C332 C331 C336 122.2(4) . . ?
C332 C331 P11 111.1(4) . . ?
C336 C331 P11 126.37(4) . . ?
C331 C332 C333 116.3(8) . . ?
C334 C333 C332 120.7(5) . . ?
C333 C334 C335 120.102(1) . . ?
C336 C335 C334 119.951(5) . . ?
C335 C336 C331 119.946(6) . . ?
C38 C37 C42 119.9(7) . . ?
C38 C37 P11 121.6(6) . . ?
C42 C37 P11 118.4(5) . . ?
C37 C38 C39 116.1(9) . . ?
C40 C39 C38 122.1(10) . . ?
C41 C40 C39 119.3(11) . . ?
C40 C41 C42 123.1(10) . . ?
C41 C42 C37 119.5(8) . . ?
P11 C43 P12 111.3(3) . . ?
C49 C44 C45 119.3(6) . . ?
C49 C44 P12 118.3(5) . . ?
C45 C44 P12 122.4(5) . . ?
C46 C45 C44 118.5(7) . . ?
C47 C46 C45 123.7(8) . . ?
C46 C47 C48 118.9(8) . . ?
C47 C48 C49 119.8(7) . . ?
C44 C49 C48 119.6(7) . . ?
C51 C50 C55 119.2(6) . . ?
C51 C50 P12 122.7(5) . . ?
C55 C50 P12 117.9(5) . . ?
C50 C51 C52 119.0(7) . . ?
C53 C52 C51 120.5(7) . . ?
C54 C53 C52 120.3(7) . . ?
C53 C54 C55 121.1(7) . . ?
C54 C55 C50 119.8(6) . . ?
N100 C100 Cu3 156(3) . . ?
C100 N100 Cu1 164(3) . . ?
C101 N101 Cu3 162.6(19) . . ?
N101 C101 Cu1 162(2) . . ?
N200 C200 Cu3 170.5(18) . 3_657 ?
C200 N200 Cu2 163.5(17) . . ?
C201 N201 Cu3 144(4) . 3_657 ?
N201 C201 Cu2 150(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 116.5(6) . . ?
C6 C1 P1 123.4(6) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 117.7(5) . . ?
C306 C301 P1 122.2(5) . . ?
C301 C302 C303 120.0 . . ?
C304 C303 C302 120.0 . . ?
C305 C304 C303 120.0 . . ?
C306 C305 C304 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1895187'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS- UMR 6226-ISCR
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_sum            'C104 H88 Cl0 Cu6 F0 N4 P8'
_chemical_formula_weight         2022.78

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5640(7)
_cell_length_b                   20.5580(9)
_cell_length_c                   17.8345(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.804(2)
_cell_angle_gamma                90.00
_cell_volume                     5871.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    4017
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.91

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.216
_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      175(2)
_diffrn_radiation_wavelength     0.71073
_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            39488
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.43
_reflns_number_total             13243
_reflns_number_gt                7163
_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. 
;

_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)+(0.1353P)²+0.0000P] 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         13243
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2672
_refine_ls_wR_factor_gt          0.2483
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.25166(5) 0.14034(4) 0.76818(4) 0.0283(2) Uani 1 1 d . . .
Cu2 Cu 0.27097(5) 0.00774(4) 0.82296(5) 0.0341(2) Uani 1 1 d . B .
Cu3 Cu 0.50082(5) 0.08963(4) 0.97533(5) 0.0429(3) Uani 1 1 d . . .
P1 P 0.12589(10) 0.16349(8) 0.78981(10) 0.0279(4) Uani 1 1 d . B .
P2 P 0.15074(11) 0.02678(9) 0.85444(11) 0.0348(4) Uani 1 1 d . . .
P11 P 0.27150(12) 0.11996(9) 0.64892(10) 0.0353(4) Uani 1 1 d . A .
P12 P 0.28008(11) -0.02019(9) 0.70367(11) 0.0338(4) Uani 1 1 d . . .
C7 C 0.1259(5) 0.2054(3) 0.8797(4) 0.0380(17) Uani 1 1 d . . .
C8 C 0.0533(8) 0.2119(5) 0.9034(7) 0.087(4) Uani 1 1 d . B .
H8 H 0.0033 0.1950 0.8734 0.105 Uiso 1 1 calc R . .
C9 C 0.0555(13) 0.2444(5) 0.9737(10) 0.132(7) Uani 1 1 d . . .
H9 H 0.0077 0.2473 0.9919 0.158 Uiso 1 1 calc R B .
C10 C 0.1313(12) 0.2722(6) 1.0160(6) 0.105(5) Uani 1 1 d . B .
H10 H 0.1351 0.2932 1.0629 0.126 Uiso 1 1 calc R . .
C11 C 0.1979(9) 0.2676(7) 0.9863(7) 0.132(7) Uani 1 1 d . . .
H11 H 0.2469 0.2895 1.0099 0.158 Uiso 1 1 calc R B .
C12 C 0.1944(6) 0.2322(5) 0.9240(6) 0.085(4) Uani 1 1 d . B .
H12 H 0.2441 0.2254 0.9100 0.102 Uiso 1 1 calc R . .
C13 C 0.0762(4) 0.0844(3) 0.7939(4) 0.0369(17) Uani 1 1 d . B .
H13A H 0.0284 0.0898 0.8153 0.044 Uiso 1 1 calc R . .
H13B H 0.0565 0.0670 0.7418 0.044 Uiso 1 1 calc R . .
C14 C 0.1589(5) 0.0512(3) 0.9549(4) 0.0364(16) Uani 1 1 d . B .
C15 C 0.0863(6) 0.0543(4) 0.9810(5) 0.059(2) Uani 1 1 d . . .
H15 H 0.0343 0.0459 0.9475 0.070 Uiso 1 1 calc R B .
C16 C 0.0939(7) 0.0704(5) 1.0594(6) 0.066(3) Uani 1 1 d . B .
H16 H 0.0471 0.0687 1.0791 0.080 Uiso 1 1 calc R . .
C17 C 0.1711(7) 0.0889(5) 1.1079(5) 0.065(3) Uani 1 1 d . . .
H17 H 0.1747 0.1031 1.1582 0.077 Uiso 1 1 calc R B .
C18 C 0.2387(7) 0.0862(5) 1.0816(5) 0.074(3) Uani 1 1 d . B .
H18 H 0.2903 0.0965 1.1146 0.089 Uiso 1 1 calc R . .
C19 C 0.2341(5) 0.0675(4) 1.0030(5) 0.052(2) Uani 1 1 d . . .
H19 H 0.2821 0.0665 0.9851 0.063 Uiso 1 1 calc R B .
C20 C 0.0951(5) -0.0508(4) 0.8443(5) 0.047(2) Uani 1 1 d . B .
C21 C 0.0238(5) -0.0658(4) 0.7865(6) 0.059(2) Uani 1 1 d . . .
H21 H 0.0008 -0.0337 0.7507 0.071 Uiso 1 1 calc R B .
C22 C -0.0147(6) -0.1254(5) 0.7793(7) 0.070(3) Uani 1 1 d . B .
H22 H -0.0637 -0.1329 0.7410 0.084 Uiso 1 1 calc R . .
C23 C 0.0221(8) -0.1750(5) 0.8314(7) 0.080(4) Uani 1 1 d . . .
H23 H 0.0001 -0.2169 0.8251 0.096 Uiso 1 1 calc R B .
C24 C 0.0885(9) -0.1620(5) 0.8900(9) 0.099(5) Uani 1 1 d . B .
H24 H 0.1096 -0.1937 0.9269 0.119 Uiso 1 1 calc R . .
C25 C 0.1279(6) -0.0988(4) 0.8963(6) 0.061(2) Uani 1 1 d . . .
H25 H 0.1756 -0.0908 0.9358 0.073 Uiso 1 1 calc R B .
C31 C 0.2341 0.1678 0.5636 0.034(4) Uiso 0.451(10) 1 d P A 1
C32 C 0.1735 0.2121 0.5732 0.146(17) Uiso 0.451(10) 1 d P A 1
H32 H 0.1642 0.2196 0.6217 0.175 Uiso 0.451(10) 1 calc PR A 1
C33 C 0.127(2) 0.2449(17) 0.507(2) 0.127(12) Uiso 0.451(10) 1 d P A 1
H33 H 0.0800 0.2680 0.5100 0.153 Uiso 0.451(10) 1 calc PR A 1
C34 C 0.1497 0.2438 0.4387 0.081(7) Uiso 0.451(10) 1 d P A 1
H34 H 0.1250 0.2723 0.3990 0.097 Uiso 0.451(10) 1 calc PR A 1
C35 C 0.2102 0.1995 0.4291 0.145(14) Uiso 0.451(10) 1 d P A 1
H35 H 0.2223 0.1954 0.3812 0.174 Uiso 0.451(10) 1 calc PR A 1
C36 C 0.2524 0.1615 0.4915 0.079(7) Uiso 0.451(10) 1 d P A 1
H36 H 0.2927 0.1319 0.4853 0.095 Uiso 0.451(10) 1 calc PR A 1
C331 C 0.2031 0.1692 0.5666 0.023(3) Uiso 0.549(10) 1 d P A 2
C332 C 0.1989(10) 0.2347(8) 0.5803(9) 0.048(4) Uiso 0.549(10) 1 d P A 2
H332 H 0.2259 0.2510 0.6288 0.057 Uiso 0.549(10) 1 calc PR A 2
C333 C 0.1554 0.2772 0.5238 0.048(4) Uiso 0.549(10) 1 d P A 2
H333 H 0.1540 0.3215 0.5339 0.057 Uiso 0.549(10) 1 calc PR A 2
C334 C 0.1139 0.2523 0.4515 0.044(4) Uiso 0.549(10) 1 d P A 2
H334 H 0.0841 0.2800 0.4131 0.053 Uiso 0.549(10) 1 calc PR A 2
C335 C 0.1170 0.1858 0.4368 0.066(5) Uiso 0.549(10) 1 d P A 2
H335 H 0.0893 0.1692 0.3886 0.079 Uiso 0.549(10) 1 calc PR A 2
C336 C 0.1616 0.1442 0.4944 0.054(4) Uiso 0.549(10) 1 d P A 2
H336 H 0.1637 0.0999 0.4846 0.065 Uiso 0.549(10) 1 calc PR A 2
C37 C 0.3803(6) 0.1226(4) 0.6410(5) 0.055(2) Uani 1 1 d . . .
C38 C 0.4038(10) 0.0920(6) 0.5830(9) 0.129(6) Uani 1 1 d . B .
H38 H 0.3647 0.0722 0.5426 0.154 Uiso 1 1 calc R . .
C39 C 0.4935(12) 0.0912(6) 0.5857(11) 0.135(7) Uani 1 1 d . . .
H39 H 0.5122 0.0720 0.5460 0.162 Uiso 1 1 calc R B .
C40 C 0.5485(10) 0.1189(6) 0.6476(11) 0.112(5) Uani 1 1 d . B .
H40 H 0.6053 0.1168 0.6504 0.134 Uiso 1 1 calc R . .
C41 C 0.5246(7) 0.1480(5) 0.7025(8) 0.081(3) Uani 1 1 d . . .
H41 H 0.5645 0.1679 0.7422 0.097 Uiso 1 1 calc R B .
C42 C 0.4418(5) 0.1505(4) 0.7040(5) 0.050(2) Uani 1 1 d . B .
H42 H 0.4262 0.1700 0.7453 0.060 Uiso 1 1 calc R . .
C43 C 0.2374(5) 0.0368(3) 0.6232(4) 0.0359(16) Uani 1 1 d . A .
H43A H 0.2555 0.0236 0.5779 0.043 Uiso 1 1 calc R . .
H43B H 0.1769 0.0350 0.6100 0.043 Uiso 1 1 calc R . .
C44 C 0.3825(5) -0.0410(3) 0.6926(5) 0.048(2) Uani 1 1 d . B .
C45 C 0.3956(6) -0.0824(5) 0.6367(7) 0.080(3) Uani 1 1 d . . .
H45 H 0.3500 -0.1027 0.6036 0.096 Uiso 1 1 calc R B .
C46 C 0.4767(7) -0.0949(6) 0.6279(9) 0.101(5) Uani 1 1 d . B .
H46 H 0.4846 -0.1218 0.5885 0.121 Uiso 1 1 calc R . .
C47 C 0.5415(8) -0.0673(6) 0.6775(12) 0.139(7) Uani 1 1 d . . .
H47 H 0.5946 -0.0734 0.6701 0.167 Uiso 1 1 calc R B .
C48 C 0.5332(6) -0.0295(5) 0.7403(8) 0.081(4) Uani 1 1 d . B .
H48 H 0.5799 -0.0133 0.7761 0.097 Uiso 1 1 calc R . .
C49 C 0.4531(5) -0.0168(4) 0.7480(5) 0.053(2) Uani 1 1 d . . .
H49 H 0.4460 0.0077 0.7897 0.063 Uiso 1 1 calc R B .
C50 C 0.2178(5) -0.0940(4) 0.6759(5) 0.047(2) Uani 1 1 d . B .
C51 C 0.1650(6) -0.1025(4) 0.6012(6) 0.083(4) Uani 1 1 d . . .
H51 H 0.1643 -0.0731 0.5615 0.099 Uiso 1 1 calc R B .
C52 C 0.1131(7) -0.1577(5) 0.5896(9) 0.120(6) Uani 1 1 d . B .
H52 H 0.0744 -0.1632 0.5421 0.143 Uiso 1 1 calc R . .
C53 C 0.1177(6) -0.2033(5) 0.6455(9) 0.093(4) Uani 1 1 d . . .
H53 H 0.0844 -0.2403 0.6347 0.111 Uiso 1 1 calc R B .
C54 C 0.1694(6) -0.1958(4) 0.7159(7) 0.065(3) Uani 1 1 d . B .
H54 H 0.1729 -0.2278 0.7534 0.078 Uiso 1 1 calc R . .
C55 C 0.2177(5) -0.1400(3) 0.7330(5) 0.0461(19) Uani 1 1 d . . .
H55 H 0.2504 -0.1333 0.7832 0.055 Uiso 1 1 calc R B .
C100 C 0.4008(14) 0.1177(9) 0.9148(18) 0.020(5) Uiso 0.42(7) 1 d P B 1
N100 N 0.3441(13) 0.1297(10) 0.8499(15) 0.015(5) Uiso 0.42(7) 1 d P B 1
N101 N 0.4114(10) 0.1185(5) 0.8957(11) 0.022(4) Uiso 0.58(7) 1 d P B 2
C101 C 0.352(2) 0.1258(13) 0.861(2) 0.047(11) Uiso 0.58(7) 1 d P B 2
C200 C 0.4116(9) -0.0580(6) 0.9488(8) 0.031(3) Uiso 0.83(5) 1 d P . 1
N200 N 0.3537(8) -0.0355(5) 0.9055(6) 0.035(3) Uiso 0.83(5) 1 d P B 1
N201 N 0.397(3) -0.0609(17) 0.961(2) 0.010(11) Uiso 0.17(5) 1 d P . 2
C201 C 0.368(4) -0.027(3) 0.898(3) 0.026(15) Uiso 0.17(5) 1 d P B 2
C1 C 0.0445(7) 0.2064(6) 0.7223(7) 0.035(6) Uiso 0.516(16) 1 d PG B 1
C2 C 0.0628(7) 0.2694(7) 0.7038(10) 0.071(7) Uiso 0.516(16) 1 d PG B 1
H2 H 0.1158 0.2866 0.7245 0.086 Uiso 0.516(16) 1 calc PR B 1
C3 C 0.0020(9) 0.3067(6) 0.6542(9) 0.076(9) Uiso 0.516(16) 1 d PG B 1
H3 H 0.0142 0.3489 0.6417 0.091 Uiso 0.516(16) 1 calc PR B 1
C4 C -0.0771(8) 0.2811(5) 0.6231(7) 0.060(5) Uiso 0.516(16) 1 d PG B 1
H4 H -0.1178 0.3061 0.5900 0.072 Uiso 0.516(16) 1 calc PR B 1
C5 C -0.0954(6) 0.2180(6) 0.6417(8) 0.062(5) Uiso 0.516(16) 1 d PG B 1
H5 H -0.1484 0.2009 0.6210 0.075 Uiso 0.516(16) 1 calc PR B 1
C6 C -0.0346(7) 0.1807(5) 0.6913(7) 0.050(4) Uiso 0.516(16) 1 d PG B 1
H6 H -0.0468 0.1385 0.7038 0.060 Uiso 0.516(16) 1 calc PR B 1
C301 C 0.0512(6) 0.2120(5) 0.7158(6) 0.026(6) Uiso 0.484(16) 1 d PG B 2
C302 C 0.0608(7) 0.2792(5) 0.7175(6) 0.029(4) Uiso 0.484(16) 1 d PG B 2
H302 H 0.1012 0.2987 0.7571 0.035 Uiso 0.484(16) 1 calc PR B 2
C303 C 0.0099(8) 0.3173(4) 0.6601(7) 0.042(5) Uiso 0.484(16) 1 d PG B 2
H303 H 0.0163 0.3623 0.6612 0.050 Uiso 0.484(16) 1 calc PR B 2
C304 C -0.0504(8) 0.2883(5) 0.6009(6) 0.059(5) Uiso 0.484(16) 1 d PG B 2
H304 H -0.0845 0.3138 0.5625 0.071 Uiso 0.484(16) 1 calc PR B 2
C305 C -0.0600(7) 0.2211(5) 0.5992(7) 0.060(6) Uiso 0.484(16) 1 d PG B 2
H305 H -0.1004 0.2016 0.5596 0.072 Uiso 0.484(16) 1 calc PR B 2
C306 C -0.0092(7) 0.1829(4) 0.6566(7) 0.035(4) Uiso 0.484(16) 1 d PG B 2
H306 H -0.0156 0.1380 0.6554 0.042 Uiso 0.484(16) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.84(2) . ?
Cu1 C101 2.05(4) . ?
Cu1 P1 2.2642(19) . ?
Cu1 P11 2.273(2) . ?
Cu1 Cu2 2.8858(11) . ?
Cu2 C201 1.94(5) . ?
Cu2 N200 1.950(10) . ?
Cu2 P2 2.237(2) . ?
Cu2 P12 2.246(2) . ?
Cu3 C200 1.832(10) 3_657 ?
Cu3 C100 1.824(16) . ?
Cu3 N101 1.868(10) . ?
Cu3 N201 1.88(3) 3_657 ?
P1 C1 1.792(9) . ?
P1 C7 1.819(7) . ?
P1 C13 1.832(7) . ?
P1 C301 1.853(8) . ?
P2 C14 1.833(7) . ?
P2 C20 1.827(8) . ?
P2 C13 1.848(7) . ?
P11 C31 1.7845(17) . ?
P11 C43 1.822(7) . ?
P11 C37 1.845(9) . ?
P11 C331 1.9007(17) . ?
P12 C44 1.809(8) . ?
P12 C50 1.830(8) . ?
P12 C43 1.848(7) . ?
C7 C12 1.326(11) . ?
C7 C8 1.381(13) . ?
C8 C9 1.413(16) . ?
C9 C10 1.41(2) . ?
C10 C11 1.34(2) . ?
C11 C12 1.316(14) . ?
C14 C19 1.361(10) . ?
C14 C15 1.397(11) . ?
C15 C16 1.411(12) . ?
C16 C17 1.401(13) . ?
C17 C18 1.322(14) . ?
C18 C19 1.436(12) . ?
C20 C21 1.389(12) . ?
C20 C25 1.369(12) . ?
C21 C22 1.371(12) . ?
C22 C23 1.409(15) . ?
C23 C24 1.336(17) . ?
C24 C25 1.444(13) . ?
C31 C32 1.3976 . ?
C31 C36 1.3999 . ?
C32 C33 1.40(3) . ?
C33 C34 1.36(4) . ?
C34 C35 1.3979 . ?
C35 C36 1.3932 . ?
C331 C332 1.373(17) . ?
C331 C336 1.3934 . ?
C332 C333 1.389(14) . ?
C333 C334 1.3934 . ?
C334 C335 1.3955 . ?
C335 C336 1.3936 . ?
C37 C38 1.350(13) . ?
C37 C42 1.430(12) . ?
C38 C39 1.47(2) . ?
C39 C40 1.36(2) . ?
C40 C41 1.293(18) . ?
C41 C42 1.380(12) . ?
C44 C45 1.370(12) . ?
C44 C49 1.414(11) . ?
C45 C46 1.416(14) . ?
C46 C47 1.331(18) . ?
C47 C48 1.399(19) . ?
C48 C49 1.393(13) . ?
C50 C51 1.405(11) . ?
C50 C55 1.390(11) . ?
C51 C52 1.407(13) . ?
C52 C53 1.356(16) . ?
C53 C54 1.335(15) . ?
C54 C55 1.387(11) . ?
C100 N100 1.32(4) . ?
N101 C101 1.03(4) . ?
C200 N200 1.162(14) . ?
C200 Cu3 1.832(10) 3_657 ?
N201 C201 1.31(8) . ?
N201 Cu3 1.88(3) 3_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?

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
N100 Cu1 C101 2.3(13) . . ?
N100 Cu1 P1 120.4(7) . . ?
C101 Cu1 P1 119.1(8) . . ?
N100 Cu1 P11 115.5(7) . . ?
C101 Cu1 P11 116.6(8) . . ?
P1 Cu1 P11 123.89(7) . . ?
N100 Cu1 Cu2 67.8(7) . . ?
C101 Cu1 Cu2 65.9(7) . . ?
P1 Cu1 Cu2 99.68(5) . . ?
P11 Cu1 Cu2 96.47(6) . . ?
C201 Cu2 N200 10(2) . . ?
C201 Cu2 P2 122(2) . . ?
N200 Cu2 P2 112.9(4) . . ?
C201 Cu2 P12 108.3(18) . . ?
N200 Cu2 P12 113.2(3) . . ?
P2 Cu2 P12 124.20(7) . . ?
C201 Cu2 Cu1 126(2) . . ?
N200 Cu2 Cu1 133.0(4) . . ?
P2 Cu2 Cu1 83.74(6) . . ?
P12 Cu2 Cu1 87.09(5) . . ?
C200 Cu3 C100 167.8(13) 3_657 . ?
C200 Cu3 N101 177.6(6) 3_657 . ?
C100 Cu3 N101 13.0(7) . . ?
C200 Cu3 N201 11.5(15) 3_657 3_657 ?
C100 Cu3 N201 179(2) . 3_657 ?
N101 Cu3 N201 167.7(19) . 3_657 ?
C1 P1 C7 100.9(5) . . ?
C1 P1 C13 101.2(5) . . ?
C7 P1 C13 106.5(4) . . ?
C1 P1 C301 6.5(7) . . ?
C7 P1 C301 102.9(4) . . ?
C13 P1 C301 106.3(4) . . ?
C1 P1 Cu1 123.8(5) . . ?
C7 P1 Cu1 117.2(2) . . ?
C13 P1 Cu1 105.2(2) . . ?
C301 P1 Cu1 117.9(4) . . ?
C14 P2 C20 104.2(4) . . ?
C14 P2 C13 105.5(3) . . ?
C20 P2 C13 104.9(3) . . ?
C14 P2 Cu2 116.5(2) . . ?
C20 P2 Cu2 106.4(3) . . ?
C13 P2 Cu2 118.0(2) . . ?
C31 P11 C43 106.5(2) . . ?
C31 P11 C37 92.9(3) . . ?
C43 P11 C37 104.8(4) . . ?
C31 P11 C331 16.146(16) . . ?
C43 P11 C331 102.7(2) . . ?
C37 P11 C331 109.0(3) . . ?
C31 P11 Cu1 126.51(10) . . ?
C43 P11 Cu1 107.4(2) . . ?
C37 P11 Cu1 116.4(3) . . ?
C331 P11 Cu1 115.12(9) . . ?
C44 P12 C50 104.7(4) . . ?
C44 P12 C43 104.4(4) . . ?
C50 P12 C43 103.8(3) . . ?
C44 P12 Cu2 117.1(3) . . ?
C50 P12 Cu2 107.4(3) . . ?
C43 P12 Cu2 118.0(2) . . ?
C12 C7 C8 117.1(8) . . ?
C12 C7 P1 122.0(7) . . ?
C8 C7 P1 120.8(7) . . ?
C9 C8 C7 119.4(12) . . ?
C10 C9 C8 118.9(12) . . ?
C9 C10 C11 118.0(10) . . ?
C12 C11 C10 120.5(13) . . ?
C7 C12 C11 125.4(12) . . ?
P2 C13 P1 110.6(3) . . ?
C19 C14 C15 120.4(7) . . ?
C19 C14 P2 120.7(6) . . ?
C15 C14 P2 118.9(6) . . ?
C14 C15 C16 118.2(8) . . ?
C17 C16 C15 120.9(9) . . ?
C16 C17 C18 119.4(9) . . ?
C17 C18 C19 121.3(9) . . ?
C14 C19 C18 119.6(8) . . ?
C21 C20 C25 117.2(8) . . ?
C21 C20 P2 125.4(7) . . ?
C25 C20 P2 117.3(7) . . ?
C20 C21 C22 123.7(10) . . ?
C21 C22 C23 118.2(10) . . ?
C24 C23 C22 120.0(10) . . ?
C23 C24 C25 120.5(12) . . ?
C20 C25 C24 120.2(11) . . ?
C32 C31 C36 120.252(1) . . ?
C32 C31 P11 110.99(7) . . ?
C36 C31 P11 128.48(6) . . ?
C31 C32 C33 117.6(15) . . ?
C34 C33 C32 122(3) . . ?
C33 C34 C35 119.2(15) . . ?
C36 C35 C34 119.824(2) . . ?
C35 C36 C31 119.932(2) . . ?
C332 C331 C336 119.3(6) . . ?
C332 C331 P11 115.6(6) . . ?
C336 C331 P11 125.03(5) . . ?
C331 C332 C333 122.0(12) . . ?
C334 C333 C332 118.7(7) . . ?
C333 C334 C335 120.062(1) . . ?
C336 C335 C334 120.031(3) . . ?
C331 C336 C335 119.905(3) . . ?
C38 C37 C42 120.2(10) . . ?
C38 C37 P11 121.6(9) . . ?
C42 C37 P11 117.7(6) . . ?
C37 C38 C39 117.7(13) . . ?
C40 C39 C38 118.8(12) . . ?
C41 C40 C39 122.4(14) . . ?
C40 C41 C42 122.0(13) . . ?
C41 C42 C37 118.8(9) . . ?
P11 C43 P12 111.5(3) . . ?
C45 C44 C49 118.1(8) . . ?
C45 C44 P12 123.6(7) . . ?
C49 C44 P12 118.1(6) . . ?
C44 C45 C46 121.6(9) . . ?
C47 C46 C45 118.5(11) . . ?
C46 C47 C48 122.8(11) . . ?
C47 C48 C49 118.3(10) . . ?
C44 C49 C48 120.2(9) . . ?
C51 C50 C55 119.5(8) . . ?
C51 C50 P12 122.1(6) . . ?
C55 C50 P12 118.2(6) . . ?
C50 C51 C52 116.7(10) . . ?
C51 C52 C53 122.1(10) . . ?
C54 C53 C52 120.9(10) . . ?
C53 C54 C55 119.9(10) . . ?
C50 C55 C54 120.7(9) . . ?
N100 C100 Cu3 156(3) . . ?
C100 N100 Cu1 170(3) . . ?
C101 N101 Cu3 162(3) . . ?
N101 C101 Cu1 164(3) . . ?
N200 C200 Cu3 174.3(16) . 3_657 ?
C200 N200 Cu2 169.7(19) . . ?
C201 N201 Cu3 140(6) . 3_657 ?
N201 C201 Cu2 148(7) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 116.5(8) . . ?
C6 C1 P1 123.5(8) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P1 117.9(6) . . ?
C306 C301 P1 122.0(6) . . ?
C301 C302 C303 120.0 . . ?
C302 C303 C304 120.0 . . ?
C305 C304 C303 120.0 . . ?
C306 C305 C304 120.0 . . ?
C305 C306 C301 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.140
