# 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 2005249'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS ISCR
France
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 Cl0 Cu2 F12 N2 O P6'
_chemical_formula_weight         1331.90

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'
O O 0.0106 0.0060 '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/c

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

_cell_length_a                   13.972(2)
_cell_length_b                   22.320(3)
_cell_length_c                   20.342(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.108(6)
_cell_angle_gamma                90.00
_cell_volume                     6339.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9622
_cell_measurement_theta_min      2.3363
_cell_measurement_theta_max      27.5591

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.896
_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            109973
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.71
_reflns_number_total             14522
_reflns_number_gt                10023
_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)+(0.1435P)²+113.8986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14522
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1560
_refine_ls_wR_factor_ref         0.3895
_refine_ls_wR_factor_gt          0.3695
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.13614(9) 0.94541(5) 0.31720(6) 0.0363(4) Uani 1 1 d . A .
Cu2 Cu 0.15405(9) 0.96956(5) 0.16646(6) 0.0359(4) Uani 1 1 d . . .
P1 P 0.04543(19) 1.02601(10) 0.32327(10) 0.0308(5) Uani 1 1 d . . .
P2 P 0.05126(19) 1.04537(9) 0.17780(10) 0.0301(5) Uani 1 1 d . . .
P3 P 0.2963(2) 0.94108(13) 0.33017(15) 0.0443(7) Uani 1 1 d . . .
P4 P 0.3155(2) 0.96816(15) 0.18400(16) 0.0496(7) Uani 1 1 d . . .
N1 N 0.0900(7) 0.8778(4) 0.3734(5) 0.046(2) Uani 1 1 d . . .
N2 N 0.1259(6) 0.5862(4) 0.5909(5) 0.042(2) Uani 1 1 d . . .
O1 O 0.1071(5) 0.8876(3) 0.2305(3) 0.0391(16) Uani 1 1 d . . .
C1 C 0.0796(8) 1.0660(4) 0.3985(5) 0.036(2) Uani 1 1 d . . .
C2 C 0.1053(10) 1.1254(5) 0.3999(6) 0.057(3) Uani 1 1 d . . .
H2 H 0.0970 1.1487 0.3622 0.068 Uiso 1 1 calc R . .
C3 C 0.1439(12) 1.1509(6) 0.4577(6) 0.066(4) Uani 1 1 d . . .
H3 H 0.1667 1.1901 0.4579 0.080 Uiso 1 1 calc R . .
C4 C 0.1477(11) 1.1158(6) 0.5167(5) 0.061(3) Uani 1 1 d . . .
H4 H 0.1647 1.1336 0.5568 0.073 Uiso 1 1 calc R . .
C5 C 0.1265(12) 1.0566(7) 0.5141(6) 0.067(4) Uani 1 1 d . . .
H5 H 0.1357 1.0323 0.5509 0.080 Uiso 1 1 calc R . .
C6 C 0.0906(10) 1.0332(5) 0.4547(5) 0.052(3) Uani 1 1 d . . .
H6 H 0.0732 0.9930 0.4534 0.062 Uiso 1 1 calc R . .
C7 C -0.0831(8) 1.0156(4) 0.3265(4) 0.032(2) Uani 1 1 d . . .
C8 C -0.1441(9) 1.0607(5) 0.3467(5) 0.045(3) Uani 1 1 d . . .
H8 H -0.1196 1.0976 0.3601 0.054 Uiso 1 1 calc R . .
C9 C -0.2412(10) 1.0501(6) 0.3468(6) 0.054(3) Uani 1 1 d . . .
H9 H -0.2828 1.0805 0.3585 0.065 Uiso 1 1 calc R . .
C10 C -0.2764(10) 0.9953(6) 0.3298(5) 0.056(3) Uani 1 1 d . . .
H10 H -0.3422 0.9890 0.3299 0.068 Uiso 1 1 calc R . .
C11 C -0.2176(9) 0.9488(5) 0.3125(5) 0.045(3) Uani 1 1 d . . .
H11 H -0.2431 0.9113 0.3023 0.054 Uiso 1 1 calc R . .
C12 C -0.1212(8) 0.9585(4) 0.3104(5) 0.041(2) Uani 1 1 d . . .
H12 H -0.0806 0.9276 0.2985 0.049 Uiso 1 1 calc R . .
C13 C 0.0598(8) 1.0827(4) 0.2583(4) 0.035(2) Uani 1 1 d . . .
H13A H 0.0103 1.1130 0.2609 0.042 Uiso 1 1 calc R . .
H13B H 0.1216 1.1022 0.2641 0.042 Uiso 1 1 calc R . .
C14 C -0.0780(8) 1.0342(4) 0.1626(4) 0.039(2) Uani 1 1 d . . .
C15 C -0.1465(9) 1.0764(5) 0.1757(5) 0.043(2) Uani 1 1 d . . .
H15 H -0.1275 1.1131 0.1936 0.051 Uiso 1 1 calc R . .
C16 C -0.2381(10) 1.0662(5) 0.1634(5) 0.049(3) Uani 1 1 d . . .
H16 H -0.2822 1.0965 0.1703 0.059 Uiso 1 1 calc R . .
C17 C -0.2692(10) 1.0121(6) 0.1408(7) 0.058(3) Uani 1 1 d . . .
H17 H -0.3344 1.0051 0.1343 0.070 Uiso 1 1 calc R . .
C18 C -0.2039(11) 0.9669(6) 0.1274(7) 0.064(4) Uani 1 1 d . . .
H18 H -0.2242 0.9300 0.1109 0.077 Uiso 1 1 calc R . .
C19 C -0.1097(8) 0.9787(4) 0.1392(5) 0.041(2) Uani 1 1 d . . .
H19 H -0.0650 0.9490 0.1314 0.049 Uiso 1 1 calc R . .
C20 C 0.0792(7) 1.1042(4) 0.1212(4) 0.0305(19) Uani 1 1 d . . .
C21 C 0.0953(8) 1.1628(5) 0.1390(5) 0.041(2) Uani 1 1 d . . .
H21 H 0.0894 1.1740 0.1827 0.049 Uiso 1 1 calc R . .
C22 C 0.1198(10) 1.2054(5) 0.0937(5) 0.050(3) Uani 1 1 d . . .
H22 H 0.1296 1.2450 0.1062 0.060 Uiso 1 1 calc R . .
C23 C 0.1298(10) 1.1875(5) 0.0279(6) 0.055(3) Uani 1 1 d . . .
H23 H 0.1492 1.2150 -0.0032 0.066 Uiso 1 1 calc R . .
C24 C 0.1112(9) 1.1300(5) 0.0100(5) 0.047(3) Uani 1 1 d . . .
H24 H 0.1137 1.1190 -0.0340 0.057 Uiso 1 1 calc R . .
C25 C 0.0884(8) 1.0874(4) 0.0566(4) 0.038(2) Uani 1 1 d . . .
H25 H 0.0794 1.0477 0.0443 0.046 Uiso 1 1 calc R . .
C31 C 0.3631(7) 1.0051(6) 0.3608(6) 0.048(3) Uani 1 1 d . . .
C32 C 0.3248(11) 1.0614(6) 0.3538(7) 0.066(4) Uani 1 1 d . . .
H32 H 0.2632 1.0657 0.3355 0.080 Uiso 1 1 calc R . .
C33 C 0.3759(12) 1.1124(8) 0.3737(10) 0.086(5) Uani 1 1 d . . .
H33 H 0.3523 1.1506 0.3646 0.104 Uiso 1 1 calc R . .
C34 C 0.4644(14) 1.1041(10) 0.4080(11) 0.111(8) Uani 1 1 d . . .
H34 H 0.4989 1.1368 0.4244 0.133 Uiso 1 1 calc R . .
C35 C 0.4986(13) 1.0469(8) 0.4167(8) 0.078(4) Uani 1 1 d . . .
H35 H 0.5575 1.0418 0.4387 0.093 Uiso 1 1 calc R . .
C36 C 0.4515(9) 0.9981(7) 0.3952(7) 0.063(3) Uani 1 1 d . . .
H36 H 0.4769 0.9601 0.4029 0.076 Uiso 1 1 calc R . .
C37 C 0.3291(8) 0.8829(6) 0.3883(6) 0.053(3) Uani 1 1 d . . .
C38 C 0.3036(12) 0.8931(8) 0.4563(8) 0.080(5) Uani 1 1 d . . .
H38 H 0.2788 0.9300 0.4684 0.096 Uiso 1 1 calc R . .
C39 C 0.3157(10) 0.8495(8) 0.5018(7) 0.069(4) Uani 1 1 d . . .
H39 H 0.2957 0.8568 0.5441 0.083 Uiso 1 1 calc R . .
C40 C 0.3549(11) 0.7964(9) 0.4893(8) 0.078(4) Uani 1 1 d . . .
H40 H 0.3639 0.7677 0.5220 0.093 Uiso 1 1 calc R . .
C41 C 0.3819(13) 0.7860(9) 0.4240(10) 0.092(6) Uani 1 1 d . . .
H41 H 0.4111 0.7498 0.4140 0.111 Uiso 1 1 calc R . .
C42 C 0.3664(11) 0.8279(7) 0.3745(9) 0.075(4) Uani 1 1 d . . .
H42 H 0.3814 0.8185 0.3316 0.091 Uiso 1 1 calc R . .
C43 C 0.3554(8) 0.9199(5) 0.2544(5) 0.042(2) Uani 1 1 d . A .
H43A H 0.3409 0.8784 0.2440 0.051 Uiso 1 1 calc R . .
H43B H 0.4243 0.9235 0.2613 0.051 Uiso 1 1 calc R . .
C44 C 0.3787(10) 1.0386(7) 0.1971(7) 0.064(4) Uani 1 1 d . A .
C45 C 0.3308(12) 1.0918(8) 0.1790(10) 0.092(6) Uani 1 1 d . . .
H45 H 0.2697 1.0897 0.1595 0.110 Uiso 1 1 calc R A .
C46 C 0.3727(14) 1.1467(10) 0.1896(15) 0.144(12) Uani 1 1 d . A .
H46 H 0.3388 1.1817 0.1800 0.172 Uiso 1 1 calc R . .
C47 C 0.4655(15) 1.1495(11) 0.2144(14) 0.132(10) Uani 1 1 d . . .
H47 H 0.4957 1.1864 0.2198 0.159 Uiso 1 1 calc R A .
C48 C 0.5151(10) 1.0958(7) 0.2319(8) 0.071(4) Uani 1 1 d . A .
H48 H 0.5772 1.0979 0.2497 0.085 Uiso 1 1 calc R . .
C49 C 0.4730(8) 1.0414(7) 0.2228(7) 0.061(3) Uani 1 1 d . . .
H49 H 0.5063 1.0065 0.2335 0.074 Uiso 1 1 calc R A .
C50 C 0.3644(12) 0.9445(5) 0.1112(6) 0.055(5) Uani 0.693(17) 1 d PG A 1
C51 C 0.3617(12) 0.8836(5) 0.0970(7) 0.073(7) Uani 0.693(17) 1 d PG A 1
H51 H 0.3379 0.8567 0.1273 0.087 Uiso 0.693(17) 1 calc PR A 1
C52 C 0.3947(14) 0.8627(5) 0.0375(7) 0.088(8) Uani 0.693(17) 1 d PG A 1
H52 H 0.3929 0.8220 0.0281 0.106 Uiso 0.693(17) 1 calc PR A 1
C53 C 0.4303(17) 0.9028(8) -0.0078(6) 0.121(14) Uani 0.693(17) 1 d PG A 1
H53 H 0.4523 0.8889 -0.0476 0.145 Uiso 0.693(17) 1 calc PR A 1
C54 C 0.433(2) 0.9637(8) 0.0064(7) 0.20(3) Uani 0.693(17) 1 d PG A 1
H54 H 0.4569 0.9906 -0.0239 0.236 Uiso 0.693(17) 1 calc PR A 1
C55 C 0.4001(18) 0.9846(5) 0.0659(7) 0.139(17) Uani 0.693(17) 1 d PG A 1
H55 H 0.4019 1.0253 0.0753 0.166 Uiso 0.693(17) 1 calc PR A 1
C550 C 0.3836(16) 0.9203(11) 0.1189(9) 0.026(7) Uiso 0.307(17) 1 d PG A 2
C551 C 0.4604(18) 0.8822(13) 0.1329(10) 0.063(12) Uiso 0.307(17) 1 d PG A 2
H551 H 0.4804 0.8752 0.1763 0.076 Uiso 0.307(17) 1 calc PR A 2
C552 C 0.5072(18) 0.8546(13) 0.0820(14) 0.069(13) Uiso 0.307(17) 1 d PG A 2
H552 H 0.5586 0.8291 0.0913 0.082 Uiso 0.307(17) 1 calc PR A 2
C553 C 0.477(2) 0.8651(14) 0.0171(12) 0.068(13) Uiso 0.307(17) 1 d PG A 2
H553 H 0.5087 0.8466 -0.0170 0.081 Uiso 0.307(17) 1 calc PR A 2
C554 C 0.401(2) 0.9032(14) 0.0031(9) 0.057(13) Uiso 0.307(17) 1 d PG A 2
H554 H 0.3805 0.9102 -0.0403 0.069 Uiso 0.307(17) 1 calc PR A 2
C555 C 0.3537(16) 0.9308(11) 0.0540(11) 0.041(8) Uiso 0.307(17) 1 d PG A 2
H555 H 0.3023 0.9563 0.0447 0.049 Uiso 0.307(17) 1 calc PR A 2
C100 C 0.0949(8) 0.8360(5) 0.4047(5) 0.043(2) Uani 1 1 d . . .
C101 C 0.1008(8) 0.7832(5) 0.4449(5) 0.042(2) Uani 1 1 d . . .
C102 C 0.0802(10) 0.7861(5) 0.5101(5) 0.049(3) Uani 1 1 d . . .
H102 H 0.0617 0.8225 0.5280 0.059 Uiso 1 1 calc R . .
C103 C 0.1327(8) 0.7283(5) 0.4165(5) 0.043(2) Uani 1 1 d . . .
H103 H 0.1478 0.7269 0.3723 0.052 Uiso 1 1 calc R . .
C104 C 0.0865(9) 0.7361(5) 0.5493(5) 0.045(3) Uani 1 1 d . . .
H104 H 0.0712 0.7380 0.5934 0.054 Uiso 1 1 calc R . .
C105 C 0.1408(8) 0.6786(4) 0.4545(5) 0.040(2) Uani 1 1 d . . .
H105 H 0.1620 0.6427 0.4370 0.048 Uiso 1 1 calc R . .
C106 C 0.1164(8) 0.6822(4) 0.5215(5) 0.040(2) Uani 1 1 d . . .
C107 C 0.1222(8) 0.6283(4) 0.5595(5) 0.036(2) Uani 1 1 d . . .
F100 F 0.6837(12) 0.1918(8) 0.3335(9) 0.212(11) Uani 1 1 d . . .
F101 F 0.6333(6) 0.2687(4) 0.2762(4) 0.068(2) Uani 1 1 d . . .
F102 F 0.7098(9) 0.1977(6) 0.2276(6) 0.126(5) Uani 1 1 d . . .
F103 F 0.8311(9) 0.2029(5) 0.3014(7) 0.112(4) Uani 1 1 d . . .
F104 F 0.7586(12) 0.2798(8) 0.3442(9) 0.189(9) Uani 1 1 d . . .
F105 F 0.7848(7) 0.2828(4) 0.2411(7) 0.108(4) Uani 1 1 d . . .
F200 F 0.0368(8) 0.2426(6) 0.2933(8) 0.123(4) Uani 1 1 d . . .
F201 F 0.1820(9) 0.2312(5) 0.2778(6) 0.106(4) Uani 1 1 d . . .
F202 F 0.106(2) 0.3015(6) 0.2249(6) 0.241(13) Uani 1 1 d . . .
F203 F 0.1416(12) 0.2723(5) 0.3691(4) 0.126(5) Uani 1 1 d . . .
F204 F 0.0593(10) 0.3415(5) 0.3190(7) 0.133(6) Uani 1 1 d . . .
F205 F 0.2105(11) 0.3296(6) 0.3038(8) 0.151(6) Uani 1 1 d . . .
P100 P 0.7325(3) 0.23494(14) 0.28906(18) 0.0571(9) Uani 1 1 d . . .
P200 P 0.1246(3) 0.28648(13) 0.29703(15) 0.0525(8) Uani 1 1 d . . .
H1A H 0.0589 0.8677 0.2223 0.063 Uiso 1 1 d . . .
H1B H 0.1643 0.8644 0.2028 0.063 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.014(9) . ?
Cu1 P1 2.207(3) . ?
Cu1 O1 2.211(7) . ?
Cu1 P3 2.246(3) . ?
Cu2 N2 2.005(9) 4_575 ?
Cu2 P2 2.237(3) . ?
Cu2 P4 2.270(3) . ?
Cu2 O1 2.353(7) . ?
P1 C7 1.815(11) . ?
P1 C1 1.820(10) . ?
P1 C13 1.847(9) . ?
P2 C20 1.800(9) . ?
P2 C13 1.837(8) . ?
P2 C14 1.838(12) . ?
P3 C37 1.804(13) . ?
P3 C31 1.806(11) . ?
P3 C43 1.837(11) . ?
P4 C50 1.737(11) . ?
P4 C44 1.819(14) . ?
P4 C43 1.861(11) . ?
P4 C550 1.973(19) . ?
N1 C100 1.131(13) . ?
N2 C107 1.135(13) . ?
N2 Cu2 2.005(9) 4_576 ?
C1 C6 1.360(14) . ?
C1 C2 1.374(15) . ?
C2 C3 1.398(16) . ?
C3 C4 1.433(17) . ?
C4 C5 1.353(19) . ?
C5 C6 1.393(16) . ?
C7 C8 1.390(13) . ?
C7 C12 1.414(13) . ?
C8 C9 1.377(18) . ?
C9 C10 1.358(19) . ?
C10 C11 1.378(18) . ?
C11 C12 1.366(16) . ?
C14 C15 1.375(16) . ?
C14 C19 1.394(13) . ?
C15 C16 1.315(17) . ?
C16 C17 1.358(18) . ?
C17 C18 1.393(18) . ?
C18 C19 1.354(18) . ?
C20 C21 1.372(13) . ?
C20 C25 1.376(12) . ?
C21 C22 1.375(13) . ?
C22 C23 1.408(16) . ?
C23 C24 1.357(17) . ?
C24 C25 1.387(13) . ?
C31 C32 1.37(2) . ?
C31 C36 1.406(18) . ?
C32 C33 1.40(2) . ?
C33 C34 1.41(3) . ?
C34 C35 1.37(3) . ?
C35 C36 1.34(2) . ?
C37 C42 1.37(2) . ?
C37 C38 1.46(2) . ?
C38 C39 1.35(2) . ?
C39 C40 1.33(2) . ?
C40 C41 1.41(3) . ?
C41 C42 1.39(2) . ?
C44 C49 1.400(18) . ?
C44 C45 1.40(2) . ?
C45 C46 1.37(3) . ?
C46 C47 1.37(3) . ?
C47 C48 1.42(3) . ?
C48 C49 1.36(2) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C550 C551 1.3900 . ?
C550 C555 1.3900 . ?
C551 C552 1.3900 . ?
C552 C553 1.3900 . ?
C553 C554 1.3900 . ?
C554 C555 1.3900 . ?
C100 C101 1.435(13) . ?
C101 C102 1.368(15) . ?
C101 C103 1.432(15) . ?
C102 C104 1.374(14) . ?
C103 C105 1.355(14) . ?
C104 C106 1.399(14) . ?
C105 C106 1.420(13) . ?
C106 C107 1.432(12) . ?
F100 P100 1.502(10) . ?
F101 P100 1.591(9) . ?
F102 P100 1.525(10) . ?
F103 P100 1.564(11) . ?
F104 P100 1.538(12) . ?
F105 P100 1.636(11) . ?
F200 P200 1.569(11) . ?
F201 P200 1.531(10) . ?
F202 P200 1.517(12) . ?
F203 P200 1.511(9) . ?
F204 P200 1.603(10) . ?
F205 P200 1.542(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 112.5(3) . . ?
N1 Cu1 O1 87.8(3) . . ?
P1 Cu1 O1 115.6(2) . . ?
N1 Cu1 P3 103.9(3) . . ?
P1 Cu1 P3 126.90(11) . . ?
O1 Cu1 P3 102.8(2) . . ?
N2 Cu2 P2 116.1(3) 4_575 . ?
N2 Cu2 P4 106.1(3) 4_575 . ?
P2 Cu2 P4 129.20(12) . . ?
N2 Cu2 O1 83.7(3) 4_575 . ?
P2 Cu2 O1 109.74(19) . . ?
P4 Cu2 O1 101.4(2) . . ?
C7 P1 C1 105.1(4) . . ?
C7 P1 C13 104.4(5) . . ?
C1 P1 C13 103.6(4) . . ?
C7 P1 Cu1 118.0(3) . . ?
C1 P1 Cu1 108.3(3) . . ?
C13 P1 Cu1 116.1(3) . . ?
C20 P2 C13 103.3(4) . . ?
C20 P2 C14 103.1(4) . . ?
C13 P2 C14 104.1(5) . . ?
C20 P2 Cu2 109.3(3) . . ?
C13 P2 Cu2 114.5(3) . . ?
C14 P2 Cu2 120.7(3) . . ?
C37 P3 C31 103.2(6) . . ?
C37 P3 C43 104.7(6) . . ?
C31 P3 C43 104.5(5) . . ?
C37 P3 Cu1 109.6(4) . . ?
C31 P3 Cu1 120.4(4) . . ?
C43 P3 Cu1 112.9(4) . . ?
C50 P4 C44 100.6(7) . . ?
C50 P4 C43 111.3(6) . . ?
C44 P4 C43 104.9(6) . . ?
C50 P4 C550 17.8(7) . . ?
C44 P4 C550 108.8(9) . . ?
C43 P4 C550 93.7(8) . . ?
C50 P4 Cu2 106.9(6) . . ?
C44 P4 Cu2 119.0(5) . . ?
C43 P4 Cu2 113.4(4) . . ?
C550 P4 Cu2 113.8(7) . . ?
C100 N1 Cu1 157.6(10) . . ?
C107 N2 Cu2 161.4(9) . 4_576 ?
Cu1 O1 Cu2 86.6(2) . . ?
C6 C1 C2 118.7(10) . . ?
C6 C1 P1 117.5(8) . . ?
C2 C1 P1 123.3(8) . . ?
C1 C2 C3 120.2(11) . . ?
C2 C3 C4 118.9(12) . . ?
C5 C4 C3 120.0(11) . . ?
C4 C5 C6 118.1(12) . . ?
C1 C6 C5 123.6(11) . . ?
C8 C7 C12 119.4(10) . . ?
C8 C7 P1 122.4(8) . . ?
C12 C7 P1 118.1(7) . . ?
C9 C8 C7 119.4(11) . . ?
C10 C9 C8 120.1(12) . . ?
C9 C10 C11 122.0(13) . . ?
C12 C11 C10 119.0(11) . . ?
C11 C12 C7 119.9(10) . . ?
P2 C13 P1 108.8(5) . . ?
C15 C14 C19 117.4(11) . . ?
C15 C14 P2 124.2(8) . . ?
C19 C14 P2 118.4(9) . . ?
C16 C15 C14 121.6(11) . . ?
C15 C16 C17 121.0(12) . . ?
C16 C17 C18 120.4(13) . . ?
C19 C18 C17 117.6(12) . . ?
C18 C19 C14 121.9(11) . . ?
C21 C20 C25 119.4(9) . . ?
C21 C20 P2 124.3(7) . . ?
C25 C20 P2 116.2(7) . . ?
C20 C21 C22 121.6(9) . . ?
C21 C22 C23 118.4(10) . . ?
C24 C23 C22 119.9(9) . . ?
C23 C24 C25 120.7(10) . . ?
C20 C25 C24 119.8(9) . . ?
C32 C31 C36 119.1(12) . . ?
C32 C31 P3 119.7(10) . . ?
C36 C31 P3 121.1(11) . . ?
C31 C32 C33 121.6(15) . . ?
C32 C33 C34 117.8(17) . . ?
C35 C34 C33 118.7(15) . . ?
C36 C35 C34 123.4(17) . . ?
C35 C36 C31 118.9(15) . . ?
C42 C37 C38 116.3(14) . . ?
C42 C37 P3 127.0(11) . . ?
C38 C37 P3 116.4(11) . . ?
C39 C38 C37 120.5(16) . . ?
C40 C39 C38 123.5(17) . . ?
C39 C40 C41 116.9(16) . . ?
C42 C41 C40 122.1(17) . . ?
C37 C42 C41 120.5(17) . . ?
P3 C43 P4 111.4(6) . . ?
C49 C44 C45 119.6(13) . . ?
C49 C44 P4 122.5(12) . . ?
C45 C44 P4 117.9(11) . . ?
C46 C45 C44 121.2(16) . . ?
C45 C46 C47 119(2) . . ?
C46 C47 C48 120(2) . . ?
C49 C48 C47 120.9(16) . . ?
C48 C49 C44 119.1(14) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P4 117.8(8) . . ?
C55 C50 P4 122.1(8) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C551 C550 C555 120.0 . . ?
C551 C550 P4 125.6(13) . . ?
C555 C550 P4 114.2(13) . . ?
C552 C551 C550 120.0 . . ?
C551 C552 C553 120.0 . . ?
C552 C553 C554 120.0 . . ?
C555 C554 C553 120.0 . . ?
C554 C555 C550 120.0 . . ?
N1 C100 C101 179.4(14) . . ?
C102 C101 C103 120.8(9) . . ?
C102 C101 C100 120.2(10) . . ?
C103 C101 C100 118.9(9) . . ?
C101 C102 C104 120.9(10) . . ?
C105 C103 C101 119.3(9) . . ?
C102 C104 C106 118.5(9) . . ?
C103 C105 C106 119.0(9) . . ?
C104 C106 C105 121.5(9) . . ?
C104 C106 C107 121.1(9) . . ?
C105 C106 C107 117.4(9) . . ?
N2 C107 C106 178.3(11) . . ?
F100 P100 F102 93.4(11) . . ?
F100 P100 F104 94.5(13) . . ?
F102 P100 F104 171.8(11) . . ?
F100 P100 F103 91.6(8) . . ?
F102 P100 F103 92.2(7) . . ?
F104 P100 F103 89.9(7) . . ?
F100 P100 F101 89.4(7) . . ?
F102 P100 F101 88.2(6) . . ?
F104 P100 F101 89.6(6) . . ?
F103 P100 F101 178.9(6) . . ?
F100 P100 F105 179.1(9) . . ?
F102 P100 F105 87.2(7) . . ?
F104 P100 F105 84.9(10) . . ?
F103 P100 F105 89.1(6) . . ?
F101 P100 F105 89.9(5) . . ?
F203 P200 F202 179.0(10) . . ?
F203 P200 F201 90.9(7) . . ?
F202 P200 F201 90.1(9) . . ?
F203 P200 F205 87.1(9) . . ?
F202 P200 F205 92.9(12) . . ?
F201 P200 F205 96.4(8) . . ?
F203 P200 F200 90.7(8) . . ?
F202 P200 F200 89.3(11) . . ?
F201 P200 F200 84.3(7) . . ?
F205 P200 F200 177.7(9) . . ?
F203 P200 F204 87.7(7) . . ?
F202 P200 F204 91.3(9) . . ?
F201 P200 F204 176.3(8) . . ?
F205 P200 F204 86.9(8) . . ?
F200 P200 F204 92.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.71
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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 2005252'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;cnrs
France
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_sq                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: this compound presents an intrinsic porosity as a result of a squeeze procedure to remove included highly disordered solvant molecules
;
# Added during the CSD deposition process: Friday 22 May 2020 01:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H50 Cu2 F12 N2 O P6'
_chemical_formula_sum            'C58 H50 Cu2 F12 N2 O P6'
_chemical_formula_weight         1331.90

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'
O O 0.0106 0.0060 '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'
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/c

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

_cell_length_a                   13.7187(9)
_cell_length_b                   22.5661(13)
_cell_length_c                   20.3718(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.618(3)
_cell_angle_gamma                90.00
_cell_volume                     6304.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.5223
_cell_measurement_theta_max      27.6037

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.901
_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            50324
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.55
_reflns_number_total             14198
_reflns_number_gt                9561
_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)+(0.0000P)²+116.4770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14198
_refine_ls_number_parameters     752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.2614
_refine_ls_wR_factor_gt          0.2434
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.035
_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 0.86332(5) 0.94381(3) 0.18492(3) 0.02381(16) Uani 1 1 d . A .
Cu2 Cu 0.83934(6) 0.96876(3) 0.33724(3) 0.02671(17) Uani 1 1 d . A .
P1 P 0.69964(11) 0.93833(6) 0.17088(7) 0.0248(3) Uani 1 1 d . . .
P2 P 0.67479(12) 0.96518(7) 0.31818(7) 0.0287(4) Uani 1 1 d . . .
P11 P 0.95353(11) 1.02523(6) 0.17788(6) 0.0226(3) Uani 1 1 d . . .
P12 P 0.94396(12) 1.04504(6) 0.32493(6) 0.0237(3) Uani 1 1 d . . .
P100 P 0.73346(18) 0.73820(8) 0.29085(10) 0.0510(5) Uani 1 1 d . . .
P200 P 0.12961(17) 0.78773(8) 0.29736(10) 0.0484(5) Uani 1 1 d . . .
N100 N 0.9132(4) 0.8771(2) 0.1284(2) 0.0353(13) Uani 1 1 d . . .
N200 N 0.8706(4) 0.9142(2) 0.4134(2) 0.0373(14) Uani 1 1 d . . .
O1 O 0.8915(3) 0.88852(17) 0.27334(19) 0.0309(10) Uani 1 1 d . . .
C1 C 0.6649(4) 0.8811(3) 0.1120(3) 0.0344(15) Uani 1 1 d . . .
C2 C 0.6187(7) 0.8280(3) 0.1272(4) 0.059(2) Uani 1 1 d . . .
H2 H 0.5970 0.8215 0.1694 0.070 Uiso 1 1 calc R . .
C3 C 0.6053(9) 0.7846(4) 0.0789(5) 0.087(3) Uani 1 1 d . . .
H3 H 0.5740 0.7495 0.0896 0.104 Uiso 1 1 calc R . .
C4 C 0.6364(7) 0.7919(4) 0.0165(5) 0.074(3) Uani 1 1 d . . .
H4 H 0.6274 0.7623 -0.0148 0.089 Uiso 1 1 calc R . .
C5 C 0.6807(7) 0.8433(4) 0.0012(4) 0.069(3) Uani 1 1 d . . .
H5 H 0.7009 0.8490 -0.0415 0.082 Uiso 1 1 calc R . .
C6 C 0.6973(5) 0.8886(4) 0.0478(3) 0.0479(19) Uani 1 1 d . . .
H6 H 0.7295 0.9231 0.0361 0.057 Uiso 1 1 calc R . .
C7 C 0.6350(5) 1.0033(3) 0.1380(3) 0.0310(14) Uani 1 1 d . . .
C8 C 0.6735(5) 1.0585(3) 0.1499(3) 0.0424(18) Uani 1 1 d . . .
H8 H 0.7328 1.0618 0.1728 0.051 Uiso 1 1 calc R . .
C9 C 0.6259(6) 1.1097(3) 0.1284(4) 0.055(2) Uani 1 1 d . . .
H9 H 0.6511 1.1470 0.1385 0.066 Uiso 1 1 calc R . .
C10 C 0.5410(7) 1.1040(4) 0.0920(4) 0.066(2) Uani 1 1 d . . .
H10 H 0.5096 1.1376 0.0756 0.079 Uiso 1 1 calc R . .
C11 C 0.5012(6) 1.0484(4) 0.0794(4) 0.062(2) Uani 1 1 d . . .
H11 H 0.4427 1.0453 0.0554 0.074 Uiso 1 1 calc R . .
C12 C 0.5473(5) 0.9978(3) 0.1019(3) 0.0421(18) Uani 1 1 d . . .
H12 H 0.5206 0.9607 0.0932 0.050 Uiso 1 1 calc R . .
C13 C 0.6367(4) 0.9192(2) 0.2466(3) 0.0274(13) Uani 1 1 d . A .
H13A H 0.6492 0.8779 0.2569 0.033 Uiso 1 1 calc R . .
H13B H 0.5670 0.9238 0.2388 0.033 Uiso 1 1 calc R . .
C14 C 0.6121(5) 1.0361(3) 0.3059(3) 0.0314(14) Uani 1 1 d . A .
C15 C 0.6590(6) 1.0865(3) 0.3275(4) 0.059(2) Uani 1 1 d . . .
H15 H 0.7210 1.0842 0.3470 0.071 Uiso 1 1 calc R A .
C16 C 0.6122(7) 1.1417(4) 0.3197(6) 0.079(3) Uani 1 1 d . A .
H16 H 0.6428 1.1758 0.3356 0.095 Uiso 1 1 calc R . .
C17 C 0.5227(6) 1.1460(3) 0.2892(5) 0.064(3) Uani 1 1 d . . .
H17 H 0.4942 1.1829 0.2818 0.077 Uiso 1 1 calc R A .
C18 C 0.4759(5) 1.0957(3) 0.2697(3) 0.0433(18) Uani 1 1 d . A .
H18 H 0.4134 1.0983 0.2510 0.052 Uiso 1 1 calc R . .
C19 C 0.5193(5) 1.0406(3) 0.2773(3) 0.0350(15) Uani 1 1 d . . .
H19 H 0.4863 1.0067 0.2633 0.042 Uiso 1 1 calc R A .
C220 C 0.6193(6) 0.9407(3) 0.3918(3) 0.015(3) Uani 0.393(6) 1 d PG A 1
C221 C 0.5707(8) 0.9788(4) 0.4334(4) 0.038(4) Uani 0.393(6) 1 d PG A 1
H221 H 0.5644 1.0187 0.4229 0.045 Uiso 0.393(6) 1 calc PR A 1
C222 C 0.5317(8) 0.9571(5) 0.4909(4) 0.047(4) Uiso 0.393(6) 1 d PG A 1
H222 H 0.4993 0.9826 0.5188 0.056 Uiso 0.393(6) 1 calc PR A 1
C223 C 0.5412(10) 0.8974(5) 0.5068(4) 0.043(4) Uiso 0.393(6) 1 d PG A 1
H223 H 0.5151 0.8830 0.5452 0.051 Uiso 0.393(6) 1 calc PR A 1
C224 C 0.5897(11) 0.8594(4) 0.4651(5) 0.069(7) Uani 0.393(6) 1 d PG A 1
H224 H 0.5961 0.8195 0.4757 0.082 Uiso 0.393(6) 1 calc PR A 1
C225 C 0.6287(9) 0.8810(3) 0.4076(4) 0.058(6) Uani 0.393(6) 1 d PG A 1
H225 H 0.6612 0.8556 0.3797 0.070 Uiso 0.393(6) 1 calc PR A 1
C20 C 0.6014(3) 0.9249(2) 0.38246(17) 0.048(4) Uani 0.607(6) 1 d PG A 2
C21 C 0.6387(3) 0.9290(2) 0.44644(17) 0.067(5) Uani 0.607(6) 1 d PG A 2
H21 H 0.6974 0.9486 0.4549 0.080 Uiso 0.607(6) 1 calc PR A 2
C22 C 0.5884(4) 0.9038(2) 0.49774(18) 0.087(6) Uani 0.607(6) 1 d PG A 2
H22 H 0.6134 0.9066 0.5405 0.105 Uiso 0.607(6) 1 calc PR A 2
C23 C 0.5008(4) 0.8745(2) 0.4851(2) 0.078(5) Uani 0.607(6) 1 d PG A 2
H23 H 0.4671 0.8577 0.5194 0.094 Uiso 0.607(6) 1 calc PR A 2
C24 C 0.4635(4) 0.8704(2) 0.4211(2) 0.091(6) Uani 0.607(6) 1 d PG A 2
H24 H 0.4048 0.8508 0.4126 0.109 Uiso 0.607(6) 1 calc PR A 2
C25 C 0.5138(3) 0.8956(2) 0.36978(19) 0.064(4) Uani 0.607(6) 1 d PG A 2
H25 H 0.4888 0.8928 0.3270 0.076 Uiso 0.607(6) 1 calc PR A 2
C31 C 0.9163(4) 1.0644(2) 0.10325(19) 0.0279(14) Uani 1 1 d R . .
C32 C 0.9038(4) 1.0305(2) 0.04619(18) 0.0353(16) Uani 1 1 d R . .
H32 H 0.9214 0.9907 0.0466 0.042 Uiso 1 1 d R . .
C33 C 0.8651(6) 1.0559(3) -0.0118(3) 0.0466(19) Uani 1 1 d . . .
H33 H 0.8561 1.0326 -0.0491 0.056 Uiso 1 1 calc R . .
C34 C 0.8411(6) 1.1134(3) -0.0139(3) 0.049(2) Uani 1 1 d . . .
H34 H 0.8171 1.1300 -0.0529 0.059 Uiso 1 1 calc R . .
C35 C 0.8519(7) 1.1483(3) 0.0423(3) 0.053(2) Uani 1 1 d . . .
H35 H 0.8332 1.1879 0.0410 0.063 Uiso 1 1 calc R . .
C36 C 0.8908(6) 1.1240(3) 0.1005(3) 0.0406(18) Uani 1 1 d . . .
H36 H 0.8995 1.1478 0.1374 0.049 Uiso 1 1 calc R . .
C37 C 1.0847(4) 1.0156(3) 0.1737(3) 0.0289(14) Uani 1 1 d . . .
C38 C 1.1240(4) 0.9606(3) 0.1897(3) 0.0304(14) Uani 1 1 d . . .
H38 H 1.0830 0.9299 0.2016 0.036 Uiso 1 1 calc R . .
C39 C 1.2231(5) 0.9510(3) 0.1881(3) 0.0436(18) Uani 1 1 d . . .
H39 H 1.2489 0.9143 0.2003 0.052 Uiso 1 1 calc R . .
C40 C 1.2856(6) 0.9969(4) 0.1678(3) 0.054(2) Uani 1 1 d . . .
H40 H 1.3523 0.9904 0.1649 0.065 Uiso 1 1 calc R . .
C41 C 1.2461(6) 1.0517(4) 0.1525(3) 0.050(2) Uani 1 1 d . . .
H41 H 1.2869 1.0826 0.1406 0.061 Uiso 1 1 calc R . .
C42 C 1.1459(5) 1.0611(3) 0.1545(3) 0.0370(16) Uani 1 1 d . . .
H42 H 1.1200 1.0979 0.1430 0.044 Uiso 1 1 calc R . .
C43 C 0.9364(5) 1.0806(2) 0.2431(2) 0.0256(13) Uani 1 1 d . A .
H43A H 0.8733 1.0995 0.2369 0.031 Uiso 1 1 calc R . .
H43B H 0.9862 1.1110 0.2405 0.031 Uiso 1 1 calc R . .
C44 C 1.0746(4) 1.0331(2) 0.3404(2) 0.0272(13) Uani 1 1 d . A .
C45 C 1.1061(5) 0.9779(3) 0.3646(3) 0.0448(18) Uani 1 1 d . . .
H45 H 1.0613 0.9481 0.3729 0.054 Uiso 1 1 calc R A .
C46 C 1.2052(6) 0.9683(4) 0.3760(4) 0.058(2) Uani 1 1 d . A .
H46 H 1.2265 0.9319 0.3922 0.070 Uiso 1 1 calc R . .
C47 C 1.2724(6) 1.0122(4) 0.3637(4) 0.055(2) Uani 1 1 d . . .
H47 H 1.3386 1.0053 0.3714 0.066 Uiso 1 1 calc R A .
C48 C 1.2408(5) 1.0665(3) 0.3398(3) 0.0423(18) Uani 1 1 d . A .
H48 H 1.2858 1.0964 0.3323 0.051 Uiso 1 1 calc R . .
C49 C 1.1428(5) 1.0766(2) 0.3271(3) 0.0317(15) Uani 1 1 d . . .
H49 H 1.1224 1.1126 0.3095 0.038 Uiso 1 1 calc R A .
C50 C 0.9146(4) 1.1052(2) 0.3813(2) 0.0237(12) Uani 1 1 d . A .
C51 C 0.9028(5) 1.0907(3) 0.4467(3) 0.0373(16) Uani 1 1 d . . .
H51 H 0.9142 1.0520 0.4605 0.045 Uiso 1 1 calc R A .
C52 C 0.8745(6) 1.1323(3) 0.4913(3) 0.050(2) Uani 1 1 d . A .
H52 H 0.8696 1.1221 0.5353 0.059 Uiso 1 1 calc R . .
C53 C 0.8534(6) 1.1896(3) 0.4708(4) 0.055(2) Uani 1 1 d . . .
H53 H 0.8310 1.2174 0.5005 0.066 Uiso 1 1 calc R A .
C54 C 0.8661(6) 1.2055(3) 0.4043(3) 0.050(2) Uani 1 1 d . A .
H54 H 0.8537 1.2440 0.3902 0.060 Uiso 1 1 calc R . .
C55 C 0.8973(5) 1.1628(3) 0.3605(3) 0.0361(16) Uani 1 1 d . . .
H55 H 0.9067 1.1729 0.3169 0.043 Uiso 1 1 calc R A .
C100 C 0.9102(5) 0.8343(3) 0.0971(3) 0.0358(16) Uani 1 1 d . . .
C101 C 0.9021(5) 0.7822(3) 0.0579(3) 0.0336(15) Uani 1 1 d . . .
C102 C 0.9279(6) 0.7842(3) -0.0078(3) 0.0424(18) Uani 1 1 d . . .
H102 H 0.9507 0.8193 -0.0256 0.051 Uiso 1 1 calc R . .
C103 C 0.8656(6) 0.7307(3) 0.0853(3) 0.0451(19) Uani 1 1 d . . .
H103 H 0.8468 0.7303 0.1288 0.054 Uiso 1 1 calc R . .
C104 C 0.9195(6) 0.7343(3) -0.0461(3) 0.0434(18) Uani 1 1 d . . .
H104 H 0.9356 0.7354 -0.0901 0.052 Uiso 1 1 calc R . .
C105 C 0.8575(6) 0.6804(3) 0.0475(3) 0.0429(18) Uani 1 1 d . . .
H105 H 0.8330 0.6456 0.0652 0.052 Uiso 1 1 calc R . .
C106 C 0.8865(5) 0.6820(3) -0.0178(3) 0.0356(16) Uani 1 1 d . . .
C107 C 0.8775(5) 0.6283(3) -0.0555(3) 0.0379(16) Uani 1 1 d . . .
F100 F 0.6314(3) 0.7693(2) 0.2773(3) 0.0642(14) Uani 1 1 d . . .
F101 F 0.7118(4) 0.6960(2) 0.2306(3) 0.0778(16) Uani 1 1 d . . .
F102 F 0.8362(5) 0.7086(3) 0.3039(4) 0.114(3) Uani 1 1 d . . .
F103 F 0.7562(6) 0.7854(3) 0.3476(3) 0.125(3) Uani 1 1 d . . .
F104 F 0.6839(6) 0.6942(3) 0.3384(3) 0.120(3) Uani 1 1 d . . .
F105 F 0.7828(4) 0.7850(2) 0.2411(3) 0.0711(15) Uani 1 1 d . . .
F200 F 0.0427(5) 0.7412(3) 0.3004(5) 0.128(3) Uani 1 1 d . . .
F201 F 0.1949(5) 0.7348(2) 0.2729(3) 0.098(2) Uani 1 1 d . . .
F202 F 0.2118(6) 0.8323(3) 0.2925(5) 0.157(4) Uani 1 1 d . . .
F203 F 0.0921(10) 0.8024(4) 0.2277(3) 0.204(5) Uani 1 1 d . . .
F204 F 0.0611(5) 0.8399(3) 0.3240(3) 0.115(2) Uani 1 1 d . . .
F205 F 0.1664(7) 0.7732(3) 0.3681(3) 0.134(3) Uani 1 1 d . . .
H1A H 0.956(10) 0.880(6) 0.289(6) 0.161 Uiso 1 1 d . . .
H1B H 0.857(10) 0.859(6) 0.277(7) 0.161 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 2.025(5) . ?
Cu1 O1 2.216(4) . ?
Cu1 P11 2.2221(15) . ?
Cu1 P1 2.2589(17) . ?
Cu2 N200 2.018(5) . ?
Cu2 P12 2.2596(16) . ?
Cu2 P2 2.2813(18) . ?
Cu2 O1 2.353(4) . ?
P1 C1 1.817(6) . ?
P1 C7 1.831(6) . ?
P1 C13 1.839(6) . ?
P2 C220 1.788(7) . ?
P2 C14 1.831(6) . ?
P2 C13 1.853(6) . ?
P2 C20 1.905(4) . ?
P11 C37 1.817(6) . ?
P11 C31 1.820(4) . ?
P11 C43 1.845(5) . ?
P12 C50 1.830(5) . ?
P12 C44 1.831(6) . ?
P12 C43 1.850(5) . ?
P100 F104 1.557(6) . ?
P100 F101 1.574(5) . ?
P100 F102 1.575(7) . ?
P100 F100 1.583(5) . ?
P100 F103 1.595(6) . ?
P100 F105 1.624(5) . ?
P200 F202 1.517(7) . ?
P200 F203 1.533(8) . ?
P200 F205 1.549(6) . ?
P200 F201 1.582(6) . ?
P200 F200 1.592(7) . ?
P200 F204 1.611(6) . ?
N100 C100 1.159(8) . ?
N200 C107 1.150(8) 4_576 ?
C1 C2 1.395(10) . ?
C1 C6 1.403(9) . ?
C2 C3 1.398(11) . ?
C3 C4 1.361(14) . ?
C4 C5 1.349(13) . ?
C5 C6 1.408(10) . ?
C7 C8 1.371(9) . ?
C7 C12 1.398(9) . ?
C8 C9 1.392(10) . ?
C9 C10 1.369(12) . ?
C10 C11 1.389(13) . ?
C11 C12 1.377(11) . ?
C14 C15 1.373(9) . ?
C14 C19 1.389(9) . ?
C15 C16 1.409(11) . ?
C16 C17 1.363(12) . ?
C17 C18 1.358(11) . ?
C18 C19 1.386(9) . ?
C220 C221 1.3900 . ?
C220 C225 1.3900 . ?
C221 C222 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 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 . ?
C31 C36 1.389(8) . ?
C31 C32 1.3980 . ?
C32 C33 1.404(8) . ?
C33 C34 1.338(10) . ?
C34 C35 1.393(10) . ?
C35 C36 1.398(9) . ?
C37 C38 1.388(8) . ?
C37 C42 1.391(8) . ?
C38 C39 1.378(9) . ?
C39 C40 1.414(11) . ?
C40 C41 1.381(12) . ?
C41 C42 1.392(10) . ?
C44 C49 1.388(8) . ?
C44 C45 1.403(8) . ?
C45 C46 1.389(10) . ?
C46 C47 1.382(11) . ?
C47 C48 1.382(11) . ?
C48 C49 1.381(9) . ?
C50 C51 1.385(8) . ?
C50 C55 1.386(8) . ?
C51 C52 1.370(9) . ?
C52 C53 1.388(10) . ?
C53 C54 1.417(10) . ?
C54 C55 1.389(9) . ?
C100 C101 1.424(8) . ?
C101 C103 1.388(9) . ?
C101 C102 1.394(9) . ?
C102 C104 1.372(9) . ?
C103 C105 1.375(9) . ?
C104 C106 1.395(9) . ?
C105 C106 1.400(9) . ?
C106 C107 1.440(8) . ?
C107 N200 1.150(8) 4_575 ?

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 O1 89.40(18) . . ?
N100 Cu1 P11 112.35(16) . . ?
O1 Cu1 P11 115.68(12) . . ?
N100 Cu1 P1 103.76(16) . . ?
O1 Cu1 P1 102.82(12) . . ?
P11 Cu1 P1 126.19(6) . . ?
N200 Cu2 P12 115.39(16) . . ?
N200 Cu2 P2 107.27(17) . . ?
P12 Cu2 P2 129.55(6) . . ?
N200 Cu2 O1 83.92(18) . . ?
P12 Cu2 O1 108.72(11) . . ?
P2 Cu2 O1 101.14(12) . . ?
C1 P1 C7 102.3(3) . . ?
C1 P1 C13 105.5(3) . . ?
C7 P1 C13 105.1(3) . . ?
C1 P1 Cu1 111.3(2) . . ?
C7 P1 Cu1 118.2(2) . . ?
C13 P1 Cu1 113.3(2) . . ?
C220 P2 C14 100.1(3) . . ?
C220 P2 C13 111.7(3) . . ?
C14 P2 C13 105.1(3) . . ?
C220 P2 C20 14.2(3) . . ?
C14 P2 C20 104.8(2) . . ?
C13 P2 C20 97.6(2) . . ?
C220 P2 Cu2 108.1(3) . . ?
C14 P2 Cu2 116.8(2) . . ?
C13 P2 Cu2 114.2(2) . . ?
C20 P2 Cu2 116.08(15) . . ?
C37 P11 C31 105.9(2) . . ?
C37 P11 C43 105.2(3) . . ?
C31 P11 C43 103.5(2) . . ?
C37 P11 Cu1 117.27(19) . . ?
C31 P11 Cu1 108.19(16) . . ?
C43 P11 Cu1 115.56(19) . . ?
C50 P12 C44 103.5(2) . . ?
C50 P12 C43 103.6(2) . . ?
C44 P12 C43 104.4(3) . . ?
C50 P12 Cu2 110.10(19) . . ?
C44 P12 Cu2 119.34(19) . . ?
C43 P12 Cu2 114.28(19) . . ?
F104 P100 F101 91.4(3) . . ?
F104 P100 F102 91.7(4) . . ?
F101 P100 F102 91.3(4) . . ?
F104 P100 F100 89.5(4) . . ?
F101 P100 F100 89.1(3) . . ?
F102 P100 F100 178.7(3) . . ?
F104 P100 F103 93.1(4) . . ?
F101 P100 F103 175.2(4) . . ?
F102 P100 F103 90.3(4) . . ?
F100 P100 F103 89.1(4) . . ?
F104 P100 F105 178.7(4) . . ?
F101 P100 F105 88.8(3) . . ?
F102 P100 F105 89.7(3) . . ?
F100 P100 F105 89.2(3) . . ?
F103 P100 F105 86.7(3) . . ?
F202 P200 F203 91.5(6) . . ?
F202 P200 F205 88.7(5) . . ?
F203 P200 F205 179.3(6) . . ?
F202 P200 F201 93.0(4) . . ?
F203 P200 F201 92.9(5) . . ?
F205 P200 F201 87.7(4) . . ?
F202 P200 F200 178.5(6) . . ?
F203 P200 F200 87.0(6) . . ?
F205 P200 F200 92.8(5) . . ?
F201 P200 F200 86.9(4) . . ?
F202 P200 F204 88.7(4) . . ?
F203 P200 F204 88.3(5) . . ?
F205 P200 F204 91.1(4) . . ?
F201 P200 F204 177.8(4) . . ?
F200 P200 F204 91.4(4) . . ?
C100 N100 Cu1 157.8(5) . . ?
C107 N200 Cu2 160.7(5) 4_576 . ?
Cu1 O1 Cu2 88.15(14) . . ?
C2 C1 C6 117.9(6) . . ?
C2 C1 P1 125.2(5) . . ?
C6 C1 P1 116.5(5) . . ?
C1 C2 C3 119.8(8) . . ?
C4 C3 C2 122.3(9) . . ?
C5 C4 C3 118.3(8) . . ?
C4 C5 C6 122.2(8) . . ?
C1 C6 C5 119.4(7) . . ?
C8 C7 C12 119.7(6) . . ?
C8 C7 P1 118.9(5) . . ?
C12 C7 P1 121.4(5) . . ?
C7 C8 C9 121.6(7) . . ?
C10 C9 C8 118.4(7) . . ?
C9 C10 C11 120.6(7) . . ?
C12 C11 C10 120.8(8) . . ?
C11 C12 C7 118.8(7) . . ?
P1 C13 P2 113.6(3) . . ?
C15 C14 C19 119.4(6) . . ?
C15 C14 P2 117.8(5) . . ?
C19 C14 P2 122.8(5) . . ?
C14 C15 C16 119.2(7) . . ?
C17 C16 C15 121.1(8) . . ?
C18 C17 C16 119.1(7) . . ?
C17 C18 C19 121.3(7) . . ?
C18 C19 C14 119.9(6) . . ?
C221 C220 C225 120.0 . . ?
C221 C220 P2 123.0(4) . . ?
C225 C220 P2 117.0(4) . . ?
C220 C221 C222 120.0 . . ?
C221 C222 C223 120.0 . . ?
C224 C223 C222 120.0 . . ?
C223 C224 C225 120.0 . . ?
C224 C225 C220 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P2 115.13(12) . . ?
C25 C20 P2 124.78(12) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 P11 124.7(4) . . ?
C32 C31 P11 116.96(16) . . ?
C31 C32 C33 120.7(4) . . ?
C34 C33 C32 120.6(6) . . ?
C33 C34 C35 120.1(6) . . ?
C34 C35 C36 120.3(6) . . ?
C31 C36 C35 120.2(6) . . ?
C38 C37 C42 119.5(6) . . ?
C38 C37 P11 118.4(4) . . ?
C42 C37 P11 122.1(5) . . ?
C39 C38 C37 120.9(6) . . ?
C38 C39 C40 119.8(7) . . ?
C41 C40 C39 119.0(7) . . ?
C40 C41 C42 120.8(7) . . ?
C37 C42 C41 120.0(6) . . ?
P11 C43 P12 110.5(3) . . ?
C49 C44 C45 119.6(6) . . ?
C49 C44 P12 121.6(4) . . ?
C45 C44 P12 118.8(5) . . ?
C46 C45 C44 119.2(7) . . ?
C47 C46 C45 120.9(7) . . ?
C46 C47 C48 119.7(8) . . ?
C49 C48 C47 120.4(7) . . ?
C48 C49 C44 120.3(6) . . ?
C51 C50 C55 119.5(5) . . ?
C51 C50 P12 117.5(4) . . ?
C55 C50 P12 122.9(4) . . ?
C52 C51 C50 121.3(6) . . ?
C51 C52 C53 119.9(6) . . ?
C52 C53 C54 119.6(6) . . ?
C55 C54 C53 119.1(6) . . ?
C50 C55 C54 120.5(6) . . ?
N100 C100 C101 177.5(7) . . ?
C103 C101 C102 121.1(6) . . ?
C103 C101 C100 119.2(6) . . ?
C102 C101 C100 119.6(6) . . ?
C104 C102 C101 120.0(6) . . ?
C105 C103 C101 119.4(6) . . ?
C102 C104 C106 118.8(6) . . ?
C103 C105 C106 119.3(6) . . ?
C104 C106 C105 121.3(6) . . ?
C104 C106 C107 121.1(6) . . ?
C105 C106 C107 117.6(6) . . ?
N200 C107 C106 178.9(7) 4_575 . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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 2005253'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;cnrs
France
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_sq                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: this compound presents an intrinsic porosity as a result of a squeeze procedure to remove included highly disordered solvant molecules
;
# Added during the CSD deposition process: Friday 22 May 2020 01:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H50 Cu2 F12 N2 O P6'
_chemical_formula_sum            'C58 H50 Cu2 F12 N2 O P6'
_chemical_formula_weight         1331.90

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'
O O 0.0106 0.0060 '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'
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/c

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

_cell_length_a                   13.843(2)
_cell_length_b                   22.710(3)
_cell_length_c                   20.222(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.308(5)
_cell_angle_gamma                90.00
_cell_volume                     6355.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      2.5160
_cell_measurement_theta_max      27.5318

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.894
_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  CCD0
_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            46284
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.60
_reflns_number_total             14390
_reflns_number_gt                9418
_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)+(0.0351P)²+92.3472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14390
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1134
_refine_ls_wR_factor_ref         0.2479
_refine_ls_wR_factor_gt          0.2232
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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 0.16133(7) -0.03142(3) 0.16197(4) 0.0222(2) Uani 1 1 d . A .
Cu2 Cu 0.13648(6) -0.05660(3) 0.31530(4) 0.0209(2) Uani 1 1 d . A .
P1 P 0.32425(14) -0.03607(8) 0.18175(9) 0.0218(4) Uani 1 1 d . . .
P2 P 0.29814(14) -0.06241(10) 0.32874(9) 0.0303(5) Uani 1 1 d . . .
P3 P 0.05882(13) 0.04498(7) 0.17448(8) 0.0171(3) Uani 1 1 d . . .
P4 P 0.04717(12) 0.02459(7) 0.32227(8) 0.0160(3) Uani 1 1 d . . .
N1 N 0.1277(5) -0.0858(3) 0.0862(3) 0.0292(14) Uani 1 1 d . . .
N2 N 0.0873(5) -0.1229(3) 0.3725(3) 0.0353(16) Uani 1 1 d . . .
O1 O 0.1059(5) -0.1123(2) 0.2268(3) 0.0362(13) Uani 1 1 d . . .
C1 C 0.3870(5) 0.0339(3) 0.1946(4) 0.0269(15) Uani 1 1 d . A .
C2 C 0.4801(5) 0.0377(4) 0.2232(4) 0.0321(17) Uani 1 1 d . . .
H2 H 0.5133 0.0037 0.2354 0.039 Uiso 1 1 calc R A .
C3 C 0.5220(6) 0.0922(4) 0.2331(4) 0.040(2) Uani 1 1 d . A .
H3 H 0.5837 0.0944 0.2520 0.048 Uiso 1 1 calc R . .
C4 C 0.4749(7) 0.1430(5) 0.2158(6) 0.060(3) Uani 1 1 d . . .
H4 H 0.5039 0.1793 0.2238 0.073 Uiso 1 1 calc R A .
C5 C 0.3840(8) 0.1401(4) 0.1862(7) 0.067(3) Uani 1 1 d . A .
H5 H 0.3522 0.1743 0.1729 0.080 Uiso 1 1 calc R . .
C6 C 0.3404(6) 0.0853(4) 0.1765(5) 0.048(2) Uani 1 1 d . . .
H6 H 0.2787 0.0834 0.1575 0.057 Uiso 1 1 calc R A .
C7 C 0.4015(9) -0.0736(6) 0.1172(5) 0.030(5) Uani 0.515(11) 1 d PG A 1
C8 C 0.4876(10) -0.1030(7) 0.1312(5) 0.063(7) Uani 0.515(11) 1 d PG A 1
H8 H 0.5113 -0.1050 0.1746 0.075 Uiso 0.515(11) 1 calc PR A 1
C9 C 0.5383(9) -0.1292(7) 0.0805(7) 0.069(7) Uani 0.515(11) 1 d PG A 1
H9 H 0.5959 -0.1489 0.0899 0.083 Uiso 0.515(11) 1 calc PR A 1
C10 C 0.5028(10) -0.1261(7) 0.0157(6) 0.064(6) Uani 0.515(11) 1 d PG A 1
H10 H 0.5367 -0.1437 -0.0182 0.077 Uiso 0.515(11) 1 calc PR A 1
C11 C 0.4167(10) -0.0967(7) 0.0017(4) 0.064(9) Uani 0.515(11) 1 d PG A 1
H11 H 0.3929 -0.0947 -0.0416 0.077 Uiso 0.515(11) 1 calc PR A 1
C12 C 0.3660(7) -0.0705(6) 0.0524(6) 0.036(4) Uani 0.515(11) 1 d PG A 1
H12 H 0.3084 -0.0508 0.0430 0.043 Uiso 0.515(11) 1 calc PR A 1
C507 C 0.3767(11) -0.0634(5) 0.1071(5) 0.021(4) Uani 0.485(11) 1 d PG A 2
C508 C 0.4293(11) -0.0259(4) 0.0672(6) 0.048(5) Uani 0.485(11) 1 d PG A 2
H508 H 0.4427 0.0123 0.0810 0.057 Uiso 0.485(11) 1 calc PR A 2
C509 C 0.4619(11) -0.0456(5) 0.0066(6) 0.061(7) Uani 0.485(11) 1 d PG A 2
H509 H 0.4971 -0.0206 -0.0201 0.074 Uiso 0.485(11) 1 calc PR A 2
C510 C 0.4419(11) -0.1028(6) -0.0141(5) 0.038(5) Uani 0.485(11) 1 d PG A 2
H510 H 0.4638 -0.1160 -0.0547 0.046 Uiso 0.485(11) 1 calc PR A 2
C511 C 0.3893(10) -0.1403(4) 0.0258(6) 0.045(5) Uani 0.485(11) 1 d PG A 2
H511 H 0.3760 -0.1785 0.0119 0.054 Uiso 0.485(11) 1 calc PR A 2
C512 C 0.3567(9) -0.1205(5) 0.0864(5) 0.034(4) Uani 0.485(11) 1 d PG A 2
H512 H 0.3215 -0.1456 0.1131 0.040 Uiso 0.485(11) 1 calc PR A 2
C13 C 0.3596(6) -0.0831(3) 0.2526(4) 0.0288(17) Uani 1 1 d . A 2
H13A H 0.3445 -0.1237 0.2420 0.035 Uiso 1 1 calc R A 2
H13B H 0.4289 -0.0802 0.2601 0.035 Uiso 1 1 calc R A 2
C14 C 0.3287(5) -0.1210(5) 0.3884(4) 0.050(3) Uani 1 1 d . A 2
C15 C 0.3015(7) -0.1085(6) 0.4545(5) 0.063(3) Uani 1 1 d . A 2
H15 H 0.2759 -0.0722 0.4661 0.075 Uiso 1 1 calc R A 2
C16 C 0.3154(9) -0.1540(6) 0.5017(7) 0.072(3) Uiso 1 1 d . A 2
H16 H 0.3007 -0.1465 0.5456 0.086 Uiso 1 1 calc R A 2
C17 C 0.3477(10) -0.2055(6) 0.4860(7) 0.080(4) Uiso 1 1 d . A 2
H17 H 0.3548 -0.2340 0.5188 0.096 Uiso 1 1 calc R A 2
C18 C 0.3722(9) -0.2195(7) 0.4207(7) 0.090(5) Uani 1 1 d . A 2
H18 H 0.3950 -0.2568 0.4106 0.108 Uiso 1 1 calc R A 2
C19 C 0.3620(7) -0.1763(6) 0.3705(6) 0.072(4) Uani 1 1 d . A 2
H19 H 0.3771 -0.1847 0.3270 0.086 Uiso 1 1 calc R A 2
C20 C 0.3632(6) 0.0008(4) 0.3621(4) 0.0385(19) Uiso 1 1 d . A 2
C21 C 0.4531(7) -0.0062(7) 0.3955(5) 0.067(4) Uani 1 1 d . A 2
H21 H 0.4796 -0.0436 0.4007 0.080 Uiso 1 1 calc R A 2
C22 C 0.4993(12) 0.0398(7) 0.4192(8) 0.088(4) Uiso 1 1 d . A 2
H22 H 0.5585 0.0343 0.4409 0.106 Uiso 1 1 calc R A 2
C23 C 0.4646(9) 0.0939(8) 0.4132(5) 0.102(7) Uani 1 1 d . A 2
H23 H 0.4984 0.1252 0.4322 0.123 Uiso 1 1 calc R A 2
C24 C 0.3732(9) 0.1051(7) 0.3768(7) 0.091(5) Uani 1 1 d . A 2
H24 H 0.3493 0.1429 0.3699 0.109 Uiso 1 1 calc R A 2
C25 C 0.3259(6) 0.0562(5) 0.3538(5) 0.057(3) Uani 1 1 d . A 2
H25 H 0.2665 0.0607 0.3319 0.069 Uiso 1 1 calc R A 2
C31 C 0.0891(5) 0.1052(3) 0.1192(3) 0.0182(13) Uani 1 1 d . A 2
C32 C 0.1001(7) 0.0915(3) 0.0525(4) 0.0343(19) Uani 1 1 d . A 2
H32 H 0.0896 0.0533 0.0375 0.041 Uiso 1 1 calc R A 2
C33 C 0.1265(8) 0.1351(4) 0.0088(4) 0.050(3) Uani 1 1 d . A 2
H33 H 0.1308 0.1266 -0.0360 0.060 Uiso 1 1 calc R A 2
C34 C 0.1465(8) 0.1909(4) 0.0312(4) 0.048(2) Uani 1 1 d . A 2
H34 H 0.1684 0.2191 0.0018 0.057 Uiso 1 1 calc R A 2
C35 C 0.1349(7) 0.2055(3) 0.0959(4) 0.040(2) Uani 1 1 d . A 2
H35 H 0.1456 0.2439 0.1102 0.048 Uiso 1 1 calc R A 2
C36 C 0.1070(6) 0.1623(3) 0.1403(4) 0.0291(16) Uani 1 1 d . A 2
H36 H 0.1002 0.1719 0.1847 0.035 Uiso 1 1 calc R A 2
C37 C -0.0724(5) 0.0347(3) 0.1587(3) 0.0241(15) Uani 1 1 d . A 2
C38 C -0.1036(7) -0.0188(4) 0.1303(5) 0.045(2) Uani 1 1 d . A 2
H38 H -0.0588 -0.0474 0.1192 0.055 Uiso 1 1 calc R A 2
C39 C -0.2006(7) -0.0285(5) 0.1191(5) 0.061(3) Uani 1 1 d . A 2
H39 H -0.2218 -0.0640 0.1012 0.074 Uiso 1 1 calc R A 2
C40 C -0.2672(7) 0.0152(5) 0.1346(5) 0.054(3) Uani 1 1 d . A 2
H40 H -0.3327 0.0090 0.1259 0.064 Uiso 1 1 calc R A 2
C41 C -0.2370(7) 0.0673(4) 0.1628(5) 0.046(2) Uani 1 1 d . A 2
H41 H -0.2819 0.0961 0.1732 0.055 Uiso 1 1 calc R A 2
C42 C -0.1383(6) 0.0770(4) 0.1759(4) 0.0312(17) Uani 1 1 d . A 2
H42 H -0.1177 0.1117 0.1960 0.037 Uiso 1 1 calc R A 2
C43 C 0.0652(5) 0.0792(3) 0.2566(3) 0.0187(13) Uani 1 1 d . A 2
H43A H 0.0160 0.1095 0.2592 0.022 Uiso 1 1 calc R A 2
H43B H 0.1277 0.0978 0.2631 0.022 Uiso 1 1 calc R A 2
C44 C -0.0841(5) 0.0150(3) 0.3259(3) 0.0241(15) Uani 1 1 d . A 2
C45 C -0.1225(6) -0.0381(4) 0.3079(4) 0.0364(19) Uani 1 1 d . A 2
H45 H -0.0816 -0.0682 0.2948 0.044 Uiso 1 1 calc R A 2
C46 C -0.2226(7) -0.0483(6) 0.3086(5) 0.058(3) Uani 1 1 d . A 2
H46 H -0.2487 -0.0842 0.2955 0.069 Uiso 1 1 calc R A 2
C47 C -0.2797(8) -0.0036(7) 0.3292(5) 0.073(4) Uani 1 1 d . A 2
H47 H -0.3460 -0.0100 0.3312 0.088 Uiso 1 1 calc R A 2
C48 C -0.2440(7) 0.0504(6) 0.3472(4) 0.063(4) Uani 1 1 d . A 2
H48 H -0.2855 0.0803 0.3600 0.076 Uiso 1 1 calc R A 2
C49 C -0.1455(7) 0.0600(4) 0.3461(4) 0.041(2) Uani 1 1 d . A 2
H49 H -0.1202 0.0963 0.3588 0.050 Uiso 1 1 calc R A 2
C50 C 0.0827(5) 0.0641(3) 0.3977(3) 0.0232(14) Uani 1 1 d . A 2
C51 C 0.1047(7) 0.1235(3) 0.4006(4) 0.0351(19) Uani 1 1 d . A 2
H51 H 0.0958 0.1469 0.3633 0.042 Uiso 1 1 calc R A 2
C52 C 0.1398(7) 0.1480(4) 0.4587(4) 0.045(2) Uani 1 1 d . A 2
H52 H 0.1569 0.1876 0.4599 0.054 Uiso 1 1 calc R A 2
C53 C 0.1499(7) 0.1139(4) 0.5155(4) 0.045(2) Uani 1 1 d . A 2
H53 H 0.1710 0.1311 0.5549 0.054 Uiso 1 1 calc R A 2
C54 C 0.1289(7) 0.0551(5) 0.5136(4) 0.046(2) Uani 1 1 d . A 2
H54 H 0.1368 0.0320 0.5514 0.055 Uiso 1 1 calc R A 2
C55 C 0.0952(6) 0.0299(4) 0.4541(4) 0.0337(18) Uani 1 1 d . A 2
H55 H 0.0811 -0.0101 0.4524 0.040 Uiso 1 1 calc R A 2
C100 C 0.1204(6) -0.1282(3) 0.0557(4) 0.0306(17) Uani 1 1 d . . 2
C101 C 0.1117(5) -0.1815(3) 0.0166(4) 0.0256(15) Uani 1 1 d . . 2
C102 C 0.0826(7) -0.2335(4) 0.0466(4) 0.038(2) Uani 1 1 d . . 2
H102 H 0.0678 -0.2341 0.0913 0.045 Uiso 1 1 calc R . 2
C103 C 0.1342(6) -0.1796(3) -0.0498(4) 0.0326(18) Uani 1 1 d . . 2
H103 H 0.1544 -0.1446 -0.0688 0.039 Uiso 1 1 calc R . 2
C104 C 0.1266(7) -0.2297(3) -0.0873(4) 0.0365(19) Uani 1 1 d . . 2
H104 H 0.1411 -0.2287 -0.1320 0.044 Uiso 1 1 calc R . 2
C105 C 0.0761(6) -0.2841(4) 0.0091(4) 0.0356(18) Uani 1 1 d . . 2
H105 H 0.0578 -0.3195 0.0284 0.043 Uiso 1 1 calc R . 2
C106 C 0.0971(5) -0.2820(3) -0.0583(4) 0.0247(15) Uani 1 1 d . . 2
C107 C 0.0897(6) -0.3347(3) -0.0976(4) 0.0324(18) Uani 1 1 d . . 2
F100 F 0.1990(6) 0.2384(3) 0.2741(4) 0.094(3) Uani 1 1 d . B 2
F101 F 0.0430(8) 0.2395(5) 0.2952(5) 0.122(3) Uani 1 1 d . B 2
F102 F 0.1050(11) 0.3075(4) 0.2258(4) 0.166(6) Uani 1 1 d . B 2
F103 F 0.0586(9) 0.3384(5) 0.3243(5) 0.159(6) Uani 1 1 d . B 2
F104 F 0.2144(10) 0.3347(4) 0.3030(6) 0.146(4) Uani 1 1 d . B 2
F105 F 0.1529(8) 0.2701(4) 0.3711(3) 0.114(4) Uani 1 1 d . B 2
F200 F 0.6844(11) 0.1896(5) 0.3362(5) 0.175(6) Uani 1 1 d . C 2
F201 F 0.7171(7) 0.1981(3) 0.2289(4) 0.103(3) Uani 1 1 d . C 2
F202 F 0.6347(8) 0.2683(4) 0.2784(4) 0.107(3) Uani 1 1 d . C 2
F203 F 0.7866(6) 0.2850(3) 0.2461(4) 0.095(3) Uani 1 1 d . C 2
F204 F 0.7521(11) 0.2792(6) 0.3526(5) 0.179(6) Uani 1 1 d . C 2
F205 F 0.8392(10) 0.2065(5) 0.3065(6) 0.143(4) Uani 1 1 d . C 2
P100 P 0.1308(3) 0.28860(13) 0.29818(13) 0.0723(11) Uani 1 1 d . B 2
P200 P 0.7369(5) 0.23604(17) 0.29220(15) 0.0933(17) Uani 1 1 d . C 2
HW2 H 0.0481 -0.1235 0.2147 0.118 Uiso 1 1 d . . .
HW1 H 0.1492 -0.1368 0.2231 0.118 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.014(6) . ?
Cu1 P3 2.2594(19) . ?
Cu1 P1 2.284(2) . ?
Cu1 O1 2.393(5) . ?
Cu2 N2 2.026(6) . ?
Cu2 O1 2.225(5) . ?
Cu2 P4 2.2262(18) . ?
Cu2 P2 2.252(2) . ?
P1 C507 1.800(8) . ?
P1 C1 1.827(7) . ?
P1 C13 1.844(7) . ?
P1 C7 1.907(9) . ?
P2 C20 1.816(9) . ?
P2 C13 1.837(7) . ?
P2 C14 1.839(9) . ?
P3 C31 1.821(6) . ?
P3 C43 1.834(6) . ?
P3 C37 1.851(7) . ?
P4 C50 1.828(7) . ?
P4 C44 1.833(7) . ?
P4 C43 1.838(6) . ?
N1 C100 1.147(9) . ?
N2 C107 1.136(9) 4_556 ?
C1 C6 1.379(11) . ?
C1 C2 1.402(10) . ?
C2 C3 1.379(12) . ?
C3 C4 1.367(15) . ?
C4 C5 1.383(15) . ?
C5 C6 1.394(12) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C507 C508 1.3900 . ?
C507 C512 1.3900 . ?
C508 C509 1.3900 . ?
C509 C510 1.3900 . ?
C510 C511 1.3900 . ?
C511 C512 1.3900 . ?
C14 C19 1.388(16) . ?
C14 C15 1.425(14) . ?
C15 C16 1.417(16) . ?
C16 C17 1.295(17) . ?
C17 C18 1.407(19) . ?
C18 C19 1.416(13) . ?
C20 C25 1.370(14) . ?
C20 C21 1.410(13) . ?
C21 C22 1.311(19) . ?
C22 C23 1.32(2) . ?
C23 C24 1.47(2) . ?
C24 C25 1.366(15) . ?
C31 C36 1.387(10) . ?
C31 C32 1.395(10) . ?
C32 C33 1.382(11) . ?
C33 C34 1.371(13) . ?
C34 C35 1.363(12) . ?
C35 C36 1.391(10) . ?
C37 C42 1.375(11) . ?
C37 C38 1.407(11) . ?
C38 C39 1.375(13) . ?
C39 C40 1.395(15) . ?
C40 C41 1.374(14) . ?
C41 C42 1.402(12) . ?
C44 C45 1.366(11) . ?
C44 C49 1.396(11) . ?
C45 C46 1.405(12) . ?
C46 C47 1.358(18) . ?
C47 C48 1.369(18) . ?
C48 C49 1.381(14) . ?
C50 C51 1.383(10) . ?
C50 C55 1.386(10) . ?
C51 C52 1.377(11) . ?
C52 C53 1.390(13) . ?
C53 C54 1.367(13) . ?
C54 C55 1.403(11) . ?
C100 C101 1.449(10) . ?
C101 C103 1.386(10) . ?
C101 C102 1.393(11) . ?
C102 C105 1.380(11) . ?
C103 C104 1.368(10) . ?
C104 C106 1.391(11) . ?
C105 C106 1.400(11) . ?
C106 C107 1.440(9) . ?
C107 N2 1.136(10) 4 ?
F100 P100 1.564(7) . ?
F101 P100 1.649(12) . ?
F102 P100 1.558(8) . ?
F103 P100 1.607(8) . ?
F104 P100 1.563(12) . ?
F105 P100 1.557(7) . ?
F200 P200 1.569(9) . ?
F201 P200 1.563(7) . ?
F202 P200 1.611(12) . ?
F203 P200 1.615(7) . ?
F204 P200 1.577(9) . ?
F205 P200 1.588(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P3 114.93(19) . . ?
N1 Cu1 P1 108.3(2) . . ?
P3 Cu1 P1 129.50(7) . . ?
N1 Cu1 O1 82.8(2) . . ?
P3 Cu1 O1 108.55(15) . . ?
P1 Cu1 O1 101.32(16) . . ?
N2 Cu2 O1 88.6(2) . . ?
N2 Cu2 P4 112.7(2) . . ?
O1 Cu2 P4 115.23(16) . . ?
N2 Cu2 P2 103.5(2) . . ?
O1 Cu2 P2 103.54(17) . . ?
P4 Cu2 P2 126.35(8) . . ?
C507 P1 C1 102.7(4) . . ?
C507 P1 C13 110.3(5) . . ?
C1 P1 C13 106.0(4) . . ?
C507 P1 C7 13.8(6) . . ?
C1 P1 C7 102.3(5) . . ?
C13 P1 C7 97.5(4) . . ?
C507 P1 Cu1 106.5(5) . . ?
C1 P1 Cu1 116.7(2) . . ?
C13 P1 Cu1 114.0(3) . . ?
C7 P1 Cu1 117.9(4) . . ?
C20 P2 C13 106.1(4) . . ?
C20 P2 C14 102.9(5) . . ?
C13 P2 C14 105.2(4) . . ?
C20 P2 Cu2 118.8(3) . . ?
C13 P2 Cu2 113.1(3) . . ?
C14 P2 Cu2 109.5(3) . . ?
C31 P3 C43 103.4(3) . . ?
C31 P3 C37 103.2(3) . . ?
C43 P3 C37 103.7(3) . . ?
C31 P3 Cu1 110.7(2) . . ?
C43 P3 Cu1 114.2(2) . . ?
C37 P3 Cu1 120.0(3) . . ?
C50 P4 C44 105.8(3) . . ?
C50 P4 C43 103.5(3) . . ?
C44 P4 C43 105.1(3) . . ?
C50 P4 Cu2 108.7(2) . . ?
C44 P4 Cu2 117.2(3) . . ?
C43 P4 Cu2 115.4(2) . . ?
C100 N1 Cu1 160.1(6) . . ?
C107 N2 Cu2 157.9(7) 4_556 . ?
Cu2 O1 Cu1 86.94(19) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 P1 118.7(6) . . ?
C2 C1 P1 122.8(6) . . ?
C3 C2 C1 119.6(8) . . ?
C4 C3 C2 121.6(8) . . ?
C3 C4 C5 119.6(8) . . ?
C4 C5 C6 119.3(9) . . ?
C1 C6 C5 121.3(8) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 124.5(7) . . ?
C12 C7 P1 115.5(7) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C508 C507 C512 120.0 . . ?
C508 C507 P1 120.2(6) . . ?
C512 C507 P1 119.5(6) . . ?
C507 C508 C509 120.0 . . ?
C510 C509 C508 120.0 . . ?
C509 C510 C511 120.0 . . ?
C510 C511 C512 120.0 . . ?
C511 C512 C507 120.0 . . ?
P2 C13 P1 112.6(4) . . ?
C19 C14 C15 121.4(9) . . ?
C19 C14 P2 123.8(7) . . ?
C15 C14 P2 114.2(9) . . ?
C16 C15 C14 116.9(12) . . ?
C17 C16 C15 122.4(14) . . ?
C16 C17 C18 121.7(14) . . ?
C17 C18 C19 119.6(14) . . ?
C14 C19 C18 117.9(12) . . ?
C25 C20 C21 119.3(10) . . ?
C25 C20 P2 119.8(7) . . ?
C21 C20 P2 120.9(8) . . ?
C22 C21 C20 120.2(14) . . ?
C21 C22 C23 122.2(15) . . ?
C22 C23 C24 120.8(12) . . ?
C25 C24 C23 115.5(14) . . ?
C24 C25 C20 121.9(11) . . ?
C36 C31 C32 118.9(6) . . ?
C36 C31 P3 123.7(5) . . ?
C32 C31 P3 117.3(5) . . ?
C33 C32 C31 119.7(7) . . ?
C34 C33 C32 120.3(8) . . ?
C35 C34 C33 121.0(8) . . ?
C34 C35 C36 119.3(7) . . ?
C31 C36 C35 120.7(7) . . ?
C42 C37 C38 120.4(7) . . ?
C42 C37 P3 121.5(6) . . ?
C38 C37 P3 118.1(6) . . ?
C39 C38 C37 119.7(9) . . ?
C38 C39 C40 119.8(9) . . ?
C41 C40 C39 120.6(9) . . ?
C40 C41 C42 120.0(9) . . ?
C37 C42 C41 119.5(8) . . ?
P3 C43 P4 111.3(3) . . ?
C45 C44 C49 119.3(7) . . ?
C45 C44 P4 118.3(6) . . ?
C49 C44 P4 122.4(6) . . ?
C44 C45 C46 121.3(9) . . ?
C47 C46 C45 117.6(11) . . ?
C46 C47 C48 122.8(10) . . ?
C47 C48 C49 119.2(10) . . ?
C48 C49 C44 119.9(10) . . ?
C51 C50 C55 119.2(7) . . ?
C51 C50 P4 124.7(6) . . ?
C55 C50 P4 115.9(5) . . ?
C52 C51 C50 120.2(8) . . ?
C51 C52 C53 120.4(8) . . ?
C54 C53 C52 120.3(8) . . ?
C53 C54 C55 119.2(8) . . ?
C50 C55 C54 120.7(8) . . ?
N1 C100 C101 179.4(9) . . ?
C103 C101 C102 121.5(7) . . ?
C103 C101 C100 119.0(7) . . ?
C102 C101 C100 119.4(7) . . ?
C105 C102 C101 118.8(7) . . ?
C104 C103 C101 119.7(7) . . ?
C103 C104 C106 119.7(7) . . ?
C102 C105 C106 119.6(8) . . ?
C104 C106 C105 120.7(6) . . ?
C104 C106 C107 119.7(7) . . ?
C105 C106 C107 119.6(7) . . ?
N2 C107 C106 177.3(9) 4 . ?
F102 P100 F105 178.0(8) . . ?
F102 P100 F104 91.6(7) . . ?
F105 P100 F104 89.6(6) . . ?
F102 P100 F100 92.0(5) . . ?
F105 P100 F100 89.5(5) . . ?
F104 P100 F100 93.2(6) . . ?
F102 P100 F103 89.1(5) . . ?
F105 P100 F103 89.4(5) . . ?
F104 P100 F103 88.4(7) . . ?
F100 P100 F103 178.0(7) . . ?
F102 P100 F101 89.9(7) . . ?
F105 P100 F101 88.9(6) . . ?
F104 P100 F101 178.5(6) . . ?
F100 P100 F101 86.9(5) . . ?
F103 P100 F101 91.4(7) . . ?
F201 P200 F200 91.1(6) . . ?
F201 P200 F204 174.7(8) . . ?
F200 P200 F204 91.9(7) . . ?
F201 P200 F205 93.2(6) . . ?
F200 P200 F205 92.0(7) . . ?
F204 P200 F205 91.0(7) . . ?
F201 P200 F202 88.4(5) . . ?
F200 P200 F202 89.3(7) . . ?
F204 P200 F202 87.3(7) . . ?
F205 P200 F202 177.9(5) . . ?
F201 P200 F203 88.7(5) . . ?
F200 P200 F203 177.7(8) . . ?
F204 P200 F203 88.2(6) . . ?
F205 P200 F203 90.3(6) . . ?
F202 P200 F203 88.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_import
_database_code_depnum_ccdc_archive 'CCDC 2005250'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;cnrs
France
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_import              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: this compound presents an intrinsic porosity
;
# Added during the CSD deposition process: Friday 22 May 2020 01:00 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H50 Cl0 Cu2 F12 N2 O P6'
_chemical_formula_sum            'C58 H50 Cl0 Cu2 F12 N2 O P6'
_chemical_formula_weight         1331.90

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'
O O 0.0106 0.0060 '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/c

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

_cell_length_a                   13.2578(6)
_cell_length_b                   22.1788(9)
_cell_length_c                   20.6890(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.1534(20)
_cell_angle_gamma                90.0000
_cell_volume                     6082.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4267
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.43

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25533
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.40
_reflns_number_total             12378
_reflns_number_gt                7932
_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)+(0.0871P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12378
_refine_ls_number_parameters     737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.86537(4) 0.05799(2) 0.68485(3) 0.01938(16) Uani 1 1 d . . .
Cu2 Cu 0.83394(4) 0.03354(2) 0.83208(3) 0.01936(16) Uani 1 1 d . . .
P1 P 0.95634(9) -0.02613(5) 0.67731(6) 0.0175(3) Uani 1 1 d . . .
P2 P 0.94360(9) -0.04383(5) 0.82108(6) 0.0173(3) Uani 1 1 d . . .
P11 P 0.69750(9) 0.06417(5) 0.66819(6) 0.0196(3) Uani 1 1 d . . .
P12 P 0.66478(9) 0.03837(5) 0.81249(6) 0.0208(3) Uani 1 1 d . . .
N100 N 0.9198(3) 0.12503(17) 0.6293(2) 0.0280(10) Uani 1 1 d . . .
N200 N 0.8628(3) 0.41476(17) 0.4100(2) 0.0280(10) Uani 1 1 d . . .
C1 C 0.9173(3) -0.0662(2) 0.6043(2) 0.0210(10) Uani 1 1 d . . .
C2 C 0.9030(4) -0.0309(2) 0.5492(2) 0.0323(12) Uani 1 1 d . . .
H2 H 0.9201 0.0097 0.5503 0.039 Uiso 1 1 calc R . .
C3 C 0.8633(4) -0.0561(3) 0.4927(3) 0.0416(14) Uani 1 1 d . . .
H3 H 0.8549 -0.0325 0.4558 0.050 Uiso 1 1 calc R . .
C4 C 0.8363(4) -0.1163(3) 0.4912(3) 0.0445(15) Uani 1 1 d . . .
H4 H 0.8097 -0.1332 0.4534 0.053 Uiso 1 1 calc R . .
C5 C 0.8489(4) -0.1509(2) 0.5458(3) 0.0412(14) Uani 1 1 d . . .
H5 H 0.8292 -0.1911 0.5451 0.049 Uiso 1 1 calc R . .
C6 C 0.8910(4) -0.1266(2) 0.6025(2) 0.0301(12) Uani 1 1 d . . .
H6 H 0.9013 -0.1508 0.6387 0.036 Uiso 1 1 calc R . .
C7 C 1.0921(3) -0.0159(2) 0.6709(2) 0.0201(10) Uani 1 1 d . . .
C8 C 1.1560(4) -0.0618(2) 0.6523(2) 0.0276(11) Uani 1 1 d . . .
H8 H 1.1301 -0.0999 0.6433 0.033 Uiso 1 1 calc R . .
C9 C 1.2586(4) -0.0511(2) 0.6471(3) 0.0330(12) Uani 1 1 d . . .
H9 H 1.3012 -0.0817 0.6336 0.040 Uiso 1 1 calc R . .
C10 C 1.2970(4) 0.0052(2) 0.6619(2) 0.0328(12) Uani 1 1 d . . .
H10 H 1.3659 0.0122 0.6586 0.039 Uiso 1 1 calc R . .
C11 C 1.2342(4) 0.0515(2) 0.6818(2) 0.0289(12) Uani 1 1 d . . .
H11 H 1.2604 0.0892 0.6922 0.035 Uiso 1 1 calc R . .
C12 C 1.1322(4) 0.0403(2) 0.6859(2) 0.0249(11) Uani 1 1 d . . .
H12 H 1.0895 0.0711 0.6990 0.030 Uiso 1 1 calc R . .
C13 C 0.9409(3) -0.08174(18) 0.7423(2) 0.0184(10) Uani 1 1 d . . .
H13A H 0.8772 -0.1027 0.7362 0.022 Uiso 1 1 calc R . .
H13B H 0.9948 -0.1113 0.7408 0.022 Uiso 1 1 calc R . .
C14 C 1.0768(3) -0.02965(19) 0.8371(2) 0.0204(10) Uani 1 1 d . . .
C15 C 1.1494(4) -0.0747(2) 0.8277(2) 0.0268(11) Uani 1 1 d . . .
H15 H 1.1297 -0.1125 0.8127 0.032 Uiso 1 1 calc R . .
C16 C 1.2503(4) -0.0629(2) 0.8407(3) 0.0343(13) Uani 1 1 d . . .
H16 H 1.2980 -0.0930 0.8346 0.041 Uiso 1 1 calc R . .
C17 C 1.2805(4) -0.0067(2) 0.8627(2) 0.0322(12) Uani 1 1 d . . .
H17 H 1.3483 0.0009 0.8716 0.039 Uiso 1 1 calc R . .
C18 C 1.2098(4) 0.0377(2) 0.8712(3) 0.0383(14) Uani 1 1 d . . .
H18 H 1.2303 0.0758 0.8852 0.046 Uiso 1 1 calc R . .
C19 C 1.1090(4) 0.0264(2) 0.8594(2) 0.0291(12) Uani 1 1 d . . .
H19 H 1.0619 0.0567 0.8663 0.035 Uiso 1 1 calc R . .
C20 C 0.9140(3) -0.10317(19) 0.8784(2) 0.0188(10) Uani 1 1 d . . .
C21 C 0.8947(4) -0.1623(2) 0.8605(3) 0.0285(11) Uani 1 1 d . . .
H21 H 0.9018 -0.1743 0.8178 0.034 Uiso 1 1 calc R . .
C22 C 0.8645(4) -0.2038(2) 0.9070(3) 0.0391(14) Uani 1 1 d . . .
H22 H 0.8512 -0.2435 0.8954 0.047 Uiso 1 1 calc R . .
C23 C 0.8546(4) -0.1856(3) 0.9700(3) 0.0451(15) Uani 1 1 d . . .
H23 H 0.8335 -0.2133 1.0007 0.054 Uiso 1 1 calc R . .
C24 C 0.8750(4) -0.1276(3) 0.9885(3) 0.0425(14) Uani 1 1 d . . .
H24 H 0.8692 -0.1162 1.0315 0.051 Uiso 1 1 calc R . .
C25 C 0.9042(4) -0.0863(2) 0.9429(2) 0.0291(12) Uani 1 1 d . . .
H25 H 0.9175 -0.0467 0.9553 0.035 Uiso 1 1 calc R . .
C31 C 0.6359(3) -0.0028(2) 0.6354(2) 0.0209(10) Uani 1 1 d . . .
C32 C 0.5506(4) -0.0002(2) 0.5944(2) 0.0297(12) Uani 1 1 d . . .
H32 H 0.5238 0.0370 0.5825 0.036 Uiso 1 1 calc R . .
C33 C 0.5062(4) -0.0529(2) 0.5717(3) 0.0343(13) Uani 1 1 d . . .
H33 H 0.4502 -0.0509 0.5439 0.041 Uiso 1 1 calc R . .
C34 C 0.5446(4) -0.1082(2) 0.5901(3) 0.0403(14) Uani 1 1 d . . .
H34 H 0.5140 -0.1433 0.5750 0.048 Uiso 1 1 calc R . .
C35 C 0.6286(4) -0.1118(2) 0.6312(3) 0.0362(13) Uani 1 1 d . . .
H35 H 0.6539 -0.1491 0.6442 0.043 Uiso 1 1 calc R . .
C36 C 0.6741(4) -0.0591(2) 0.6525(2) 0.0286(12) Uani 1 1 d . . .
H36 H 0.7316 -0.0614 0.6788 0.034 Uiso 1 1 calc R . .
C37 C 0.6621(3) 0.1228(2) 0.6102(2) 0.0238(11) Uani 1 1 d . . .
C38 C 0.6103(4) 0.1745(2) 0.6254(3) 0.0392(14) Uani 1 1 d . . .
H38 H 0.5865 0.1798 0.6670 0.047 Uiso 1 1 calc R . .
C39 C 0.5930(5) 0.2196(2) 0.5787(3) 0.0518(17) Uani 1 1 d . . .
H39 H 0.5582 0.2544 0.5896 0.062 Uiso 1 1 calc R . .
C40 C 0.6267(4) 0.2124(2) 0.5176(3) 0.0417(15) Uani 1 1 d . . .
H40 H 0.6149 0.2423 0.4869 0.050 Uiso 1 1 calc R . .
C41 C 0.6784(4) 0.1609(2) 0.5011(3) 0.0347(13) Uani 1 1 d . . .
H41 H 0.7013 0.1560 0.4592 0.042 Uiso 1 1 calc R . .
C42 C 0.6962(3) 0.1164(2) 0.5471(2) 0.0262(11) Uani 1 1 d . . .
H42 H 0.7314 0.0818 0.5357 0.031 Uiso 1 1 calc R . .
C43 C 0.6268(3) 0.08243(19) 0.7411(2) 0.0195(10) Uani 1 1 d . . .
H43A H 0.6357 0.1249 0.7508 0.023 Uiso 1 1 calc R . .
H43B H 0.5556 0.0757 0.7322 0.023 Uiso 1 1 calc R . .
C44 C 0.6049(3) -0.0347(2) 0.8020(2) 0.0235(11) Uani 1 1 d . . .
C45 C 0.5106(4) -0.0426(2) 0.7729(2) 0.0278(11) Uani 1 1 d . . .
H45 H 0.4733 -0.0091 0.7598 0.033 Uiso 1 1 calc R . .
C46 C 0.4716(4) -0.0998(2) 0.7632(3) 0.0330(13) Uani 1 1 d . . .
H46 H 0.4092 -0.1046 0.7425 0.040 Uiso 1 1 calc R . .
C47 C 0.5250(4) -0.1500(2) 0.7841(3) 0.0439(15) Uani 1 1 d . . .
H47 H 0.4988 -0.1884 0.7774 0.053 Uiso 1 1 calc R . .
C48 C 0.6168(4) -0.1427(2) 0.8147(3) 0.0491(17) Uani 1 1 d . . .
H48 H 0.6518 -0.1764 0.8298 0.059 Uiso 1 1 calc R . .
C49 C 0.6581(4) -0.0861(2) 0.8235(3) 0.0361(13) Uani 1 1 d . . .
H49 H 0.7211 -0.0819 0.8437 0.043 Uiso 1 1 calc R . .
C50 C 0.5900(4) 0.0722(2) 0.8768(2) 0.0261(11) Uani 1 1 d . . .
C51 C 0.5157(4) 0.1146(2) 0.8668(3) 0.0428(14) Uani 1 1 d . . .
H51 H 0.5024 0.1285 0.8251 0.051 Uiso 1 1 calc R . .
C52 C 0.4603(5) 0.1372(3) 0.9174(3) 0.0538(17) Uani 1 1 d . . .
H52 H 0.4093 0.1652 0.9095 0.065 Uiso 1 1 calc R . .
C53 C 0.4808(5) 0.1182(3) 0.9787(3) 0.0628(19) Uani 1 1 d . . .
H53 H 0.4447 0.1338 1.0130 0.075 Uiso 1 1 calc R . .
C54 C 0.5547(6) 0.0760(4) 0.9900(3) 0.073(2) Uani 1 1 d . . .
H54 H 0.5682 0.0629 1.0320 0.088 Uiso 1 1 calc R . .
C55 C 0.6092(5) 0.0531(3) 0.9397(3) 0.0532(17) Uani 1 1 d . . .
H55 H 0.6592 0.0246 0.9480 0.064 Uiso 1 1 calc R . .
C100 C 0.9134(3) 0.1675(2) 0.5979(3) 0.0272(11) Uani 1 1 d . . .
C101 C 0.9020(3) 0.2205(2) 0.5575(2) 0.0245(11) Uani 1 1 d . . .
C102 C 0.9256(4) 0.2160(2) 0.4924(2) 0.0288(12) Uani 1 1 d . . .
H102 H 0.9482 0.1797 0.4755 0.035 Uiso 1 1 calc R . .
C103 C 0.8638(4) 0.2720(2) 0.5840(2) 0.0315(12) Uani 1 1 d . . .
H103 H 0.8457 0.2732 0.6272 0.038 Uiso 1 1 calc R . .
C104 C 0.8529(4) 0.3227(2) 0.5446(2) 0.0325(12) Uani 1 1 d . . .
H104 H 0.8282 0.3586 0.5613 0.039 Uiso 1 1 calc R . .
C105 C 0.9151(4) 0.2661(2) 0.4535(2) 0.0268(11) Uani 1 1 d . . .
H105 H 0.9317 0.2646 0.4100 0.032 Uiso 1 1 calc R . .
C106 C 0.8789(3) 0.3190(2) 0.4810(2) 0.0229(10) Uani 1 1 d . . .
C107 C 0.8693(4) 0.3725(2) 0.4407(2) 0.0276(11) Uani 1 1 d . . .
P100 P 0.73845(11) 0.25915(6) 0.78953(7) 0.0361(4) Uani 1 1 d . . .
P200 P 0.15889(12) 0.21348(6) 0.79420(8) 0.0410(4) Uani 1 1 d . . .
OW O 0.9003(3) 0.11311(15) 0.77216(17) 0.0239(8) Uani 1 1 d . . .
HW1 H 0.869(4) 0.141(2) 0.763(3) 0.029 Uiso 1 1 d . . .
HW2 H 0.948(4) 0.121(2) 0.782(3) 0.029 Uiso 1 1 d . . .
F100 F 0.6293(2) 0.23291(13) 0.77368(16) 0.0451(8) Uani 1 1 d . . .
F101 F 0.7846(2) 0.21408(14) 0.73594(17) 0.0535(9) Uani 1 1 d . . .
F102 F 0.7227(3) 0.30847(14) 0.73480(18) 0.0553(10) Uani 1 1 d . . .
F103 F 0.8483(3) 0.28405(16) 0.8048(2) 0.0745(13) Uani 1 1 d . . .
F104 F 0.6927(3) 0.30247(16) 0.84180(18) 0.0699(11) Uani 1 1 d . . .
F105 F 0.7544(3) 0.20707(15) 0.84180(18) 0.0665(11) Uani 1 1 d . . .
F200 F 0.0936(3) 0.15477(18) 0.8010(3) 0.121(2) Uani 1 1 d . . .
F201 F 0.0648(3) 0.25513(19) 0.7904(3) 0.114(2) Uani 1 1 d . . .
F202 F 0.1563(7) 0.2051(3) 0.7208(2) 0.175(3) Uani 1 1 d . . .
F203 F 0.2213(4) 0.27224(19) 0.7844(3) 0.1113(18) Uani 1 1 d . . .
F204 F 0.2545(3) 0.1720(2) 0.7989(3) 0.1006(17) Uani 1 1 d . . .
F205 F 0.1682(5) 0.2211(3) 0.8671(2) 0.147(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 2.022(4) . ?
Cu1 OW 2.222(3) . ?
Cu1 P1 2.2287(13) . ?
Cu1 P11 2.2494(15) . ?
Cu2 N200 2.009(4) 4_566 ?
Cu2 P2 2.2634(13) . ?
Cu2 P12 2.2735(16) . ?
Cu2 OW 2.339(4) . ?
P1 C1 1.819(5) . ?
P1 C7 1.822(5) . ?
P1 C13 1.839(4) . ?
P2 C14 1.818(5) . ?
P2 C20 1.820(4) . ?
P2 C13 1.834(4) . ?
P11 C31 1.820(4) . ?
P11 C37 1.824(4) . ?
P11 C43 1.837(5) . ?
P12 C44 1.815(5) . ?
P12 C43 1.833(4) . ?
P12 C50 1.836(5) . ?
N100 C100 1.145(6) . ?
N200 C107 1.134(6) . ?
N200 Cu2 2.009(4) 4_565 ?
C1 C6 1.384(6) . ?
C1 C2 1.392(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.380(7) . ?
C4 C5 1.374(8) . ?
C5 C6 1.396(7) . ?
C7 C8 1.384(6) . ?
C7 C12 1.388(6) . ?
C8 C9 1.386(7) . ?
C9 C10 1.380(7) . ?
C10 C11 1.390(7) . ?
C11 C12 1.378(7) . ?
C14 C19 1.390(6) . ?
C14 C15 1.403(6) . ?
C15 C16 1.383(7) . ?
C16 C17 1.383(7) . ?
C17 C18 1.374(7) . ?
C18 C19 1.377(7) . ?
C20 C21 1.385(6) . ?
C20 C25 1.396(6) . ?
C21 C22 1.395(7) . ?
C22 C23 1.374(8) . ?
C23 C24 1.367(8) . ?
C24 C25 1.376(7) . ?
C31 C36 1.390(6) . ?
C31 C32 1.400(6) . ?
C32 C33 1.387(7) . ?
C33 C34 1.379(7) . ?
C34 C35 1.390(7) . ?
C35 C36 1.383(6) . ?
C37 C38 1.377(7) . ?
C37 C42 1.397(7) . ?
C38 C39 1.405(7) . ?
C39 C40 1.358(8) . ?
C40 C41 1.378(7) . ?
C41 C42 1.388(6) . ?
C44 C45 1.388(6) . ?
C44 C49 1.408(7) . ?
C45 C46 1.383(6) . ?
C46 C47 1.384(7) . ?
C47 C48 1.370(7) . ?
C48 C49 1.380(7) . ?
C50 C51 1.375(7) . ?
C50 C55 1.388(7) . ?
C51 C52 1.385(8) . ?
C52 C53 1.358(9) . ?
C53 C54 1.371(9) . ?
C54 C55 1.376(9) . ?
C100 C101 1.448(6) . ?
C101 C103 1.369(7) . ?
C101 C102 1.393(7) . ?
C102 C105 1.378(6) . ?
C103 C104 1.396(6) . ?
C104 C106 1.369(7) . ?
C105 C106 1.396(7) . ?
C106 C107 1.454(6) . ?
P100 F104 1.577(4) . ?
P100 F103 1.583(4) . ?
P100 F102 1.585(3) . ?
P100 F100 1.588(3) . ?
P100 F105 1.593(3) . ?
P100 F101 1.622(3) . ?
P200 F205 1.520(5) . ?
P200 F202 1.530(5) . ?
P200 F201 1.553(4) . ?
P200 F203 1.559(4) . ?
P200 F204 1.568(4) . ?
P200 F200 1.572(4) . ?

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 OW 89.24(15) . . ?
N100 Cu1 P1 112.08(12) . . ?
OW Cu1 P1 114.41(10) . . ?
N100 Cu1 P11 103.38(12) . . ?
OW Cu1 P11 106.28(10) . . ?
P1 Cu1 P11 125.13(5) . . ?
N200 Cu2 P2 113.64(12) 4_566 . ?
N200 Cu2 P12 106.70(12) 4_566 . ?
P2 Cu2 P12 130.63(5) . . ?
N200 Cu2 OW 85.81(15) 4_566 . ?
P2 Cu2 OW 105.65(10) . . ?
P12 Cu2 OW 104.48(9) . . ?
C1 P1 C7 105.4(2) . . ?
C1 P1 C13 104.2(2) . . ?
C7 P1 C13 105.2(2) . . ?
C1 P1 Cu1 108.77(15) . . ?
C7 P1 Cu1 115.93(15) . . ?
C13 P1 Cu1 116.22(15) . . ?
C14 P2 C20 103.2(2) . . ?
C14 P2 C13 104.1(2) . . ?
C20 P2 C13 104.3(2) . . ?
C14 P2 Cu2 118.31(15) . . ?
C20 P2 Cu2 109.60(15) . . ?
C13 P2 Cu2 115.84(14) . . ?
C31 P11 C37 103.2(2) . . ?
C31 P11 C43 104.7(2) . . ?
C37 P11 C43 104.7(2) . . ?
C31 P11 Cu1 116.25(15) . . ?
C37 P11 Cu1 112.66(16) . . ?
C43 P11 Cu1 114.03(14) . . ?
C44 P12 C43 105.5(2) . . ?
C44 P12 C50 102.1(2) . . ?
C43 P12 C50 102.8(2) . . ?
C44 P12 Cu2 114.01(15) . . ?
C43 P12 Cu2 115.01(15) . . ?
C50 P12 Cu2 115.82(16) . . ?
C100 N100 Cu1 154.6(4) . . ?
C107 N200 Cu2 158.7(4) . 4_565 ?
C6 C1 C2 119.4(4) . . ?
C6 C1 P1 124.2(4) . . ?
C2 C1 P1 115.9(3) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 120.0(5) . . ?
C5 C4 C3 119.6(5) . . ?
C4 C5 C6 121.0(5) . . ?
C1 C6 C5 119.5(5) . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 P1 122.7(4) . . ?
C12 C7 P1 118.1(4) . . ?
C9 C8 C7 120.2(4) . . ?
C10 C9 C8 119.7(5) . . ?
C9 C10 C11 120.9(5) . . ?
C12 C11 C10 118.7(5) . . ?
C11 C12 C7 121.3(5) . . ?
P2 C13 P1 110.0(2) . . ?
C19 C14 C15 118.4(4) . . ?
C19 C14 P2 120.4(4) . . ?
C15 C14 P2 121.2(3) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C17 120.4(5) . . ?
C18 C17 C16 119.7(5) . . ?
C17 C18 C19 120.5(5) . . ?
C18 C19 C14 120.8(5) . . ?
C21 C20 C25 119.3(4) . . ?
C21 C20 P2 123.5(4) . . ?
C25 C20 P2 117.0(3) . . ?
C20 C21 C22 119.6(5) . . ?
C23 C22 C21 119.7(5) . . ?
C24 C23 C22 121.2(5) . . ?
C23 C24 C25 119.6(5) . . ?
C24 C25 C20 120.6(5) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P11 118.7(3) . . ?
C32 C31 P11 122.8(4) . . ?
C33 C32 C31 120.2(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 120.6(5) . . ?
C36 C35 C34 118.9(5) . . ?
C35 C36 C31 121.6(5) . . ?
C38 C37 C42 118.0(4) . . ?
C38 C37 P11 124.5(4) . . ?
C42 C37 P11 117.3(4) . . ?
C37 C38 C39 120.7(6) . . ?
C40 C39 C38 120.3(5) . . ?
C39 C40 C41 120.1(5) . . ?
C40 C41 C42 119.9(5) . . ?
C41 C42 C37 121.0(5) . . ?
P12 C43 P11 114.0(2) . . ?
C45 C44 C49 118.4(4) . . ?
C45 C44 P12 123.6(4) . . ?
C49 C44 P12 118.0(3) . . ?
C46 C45 C44 120.7(5) . . ?
C45 C46 C47 120.3(5) . . ?
C48 C47 C46 119.6(5) . . ?
C47 C48 C49 121.0(5) . . ?
C48 C49 C44 120.0(5) . . ?
C51 C50 C55 117.8(5) . . ?
C51 C50 P12 124.5(4) . . ?
C55 C50 P12 117.6(4) . . ?
C50 C51 C52 121.6(6) . . ?
C53 C52 C51 119.6(6) . . ?
C52 C53 C54 120.0(6) . . ?
C53 C54 C55 120.5(6) . . ?
C54 C55 C50 120.5(6) . . ?
N100 C100 C101 178.1(5) . . ?
C103 C101 C102 122.6(4) . . ?
C103 C101 C100 118.8(5) . . ?
C102 C101 C100 118.5(4) . . ?
C105 C102 C101 119.1(5) . . ?
C101 C103 C104 118.3(5) . . ?
C106 C104 C103 119.2(5) . . ?
C102 C105 C106 118.1(5) . . ?
C104 C106 C105 122.6(4) . . ?
C104 C106 C107 118.8(4) . . ?
C105 C106 C107 118.6(4) . . ?
N200 C107 C106 178.7(5) . . ?
F104 P100 F103 90.9(2) . . ?
F104 P100 F102 91.3(2) . . ?
F103 P100 F102 90.6(2) . . ?
F104 P100 F100 90.2(2) . . ?
F103 P100 F100 178.8(2) . . ?
F102 P100 F100 89.93(18) . . ?
F104 P100 F105 91.4(2) . . ?
F103 P100 F105 90.5(2) . . ?
F102 P100 F105 177.1(2) . . ?
F100 P100 F105 88.99(19) . . ?
F104 P100 F101 179.4(2) . . ?
F103 P100 F101 89.6(2) . . ?
F102 P100 F101 89.0(2) . . ?
F100 P100 F101 89.27(18) . . ?
F105 P100 F101 88.3(2) . . ?
F205 P200 F202 176.6(4) . . ?
F205 P200 F201 91.9(4) . . ?
F202 P200 F201 91.2(3) . . ?
F205 P200 F203 90.2(3) . . ?
F202 P200 F203 88.5(4) . . ?
F201 P200 F203 85.6(3) . . ?
F205 P200 F204 87.4(3) . . ?
F202 P200 F204 89.6(3) . . ?
F201 P200 F204 179.1(3) . . ?
F203 P200 F204 93.9(3) . . ?
F205 P200 F200 92.1(3) . . ?
F202 P200 F200 89.2(4) . . ?
F201 P200 F200 93.1(3) . . ?
F203 P200 F200 177.4(3) . . ?
F204 P200 F200 87.4(2) . . ?
Cu1 OW Cu2 86.63(11) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.211
####################################################################### 
# 
# 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 2005251'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;cnrs
France
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_sq                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: this compound presents an intrinsic porosity as a result of a squeeze procedure to remove included highly disordered solvant molecules
;
# Added during the CSD deposition process: Friday 22 May 2020 01:00 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H50 Cu2 F12 N2 O P6'
_chemical_formula_sum            'C58 H50 Cu2 F12 N2 O P6'
_chemical_formula_weight         1331.90

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'
O O 0.0106 0.0060 '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'
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/c

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

_cell_length_a                   13.983(2)
_cell_length_b                   22.598(3)
_cell_length_c                   20.222(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.830(5)
_cell_angle_gamma                90
_cell_volume                     6386.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.2076
_cell_measurement_theta_max      27.5576

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            73293
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.63
_reflns_number_total             14779
_reflns_number_gt                8251
_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)+(0.1009P)²+50.7947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14779
_refine_ls_number_parameters     769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1092
_refine_ls_wR_factor_ref         0.3000
_refine_ls_wR_factor_gt          0.2675
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4187(6) 0.9856(3) 0.3266(3) 0.0373(17) Uani 1 1 d . . .
C2 C 0.3584(7) 0.9398(4) 0.3458(4) 0.047(2) Uani 1 1 d . . .
H2 H 0.3842 0.9033 0.3582 0.057 Uiso 1 1 calc R . .
C3 C 0.2615(7) 0.9485(5) 0.3464(5) 0.056(2) Uani 1 1 d . . .
H3 H 0.2212 0.9178 0.3583 0.067 Uiso 1 1 calc R . .
C4 C 0.2232(8) 1.0039(6) 0.3291(5) 0.067(3) Uani 1 1 d . . .
H4 H 0.1576 1.0102 0.3310 0.080 Uiso 1 1 calc R . .
C5 C 0.2819(7) 1.0491(5) 0.3093(4) 0.051(2) Uani 1 1 d . . .
H5 H 0.2559 1.0852 0.2957 0.062 Uiso 1 1 calc R . .
C6 C 0.3785(6) 1.0404(3) 0.3097(4) 0.0405(18) Uani 1 1 d . . .
H6 H 0.4183 1.0715 0.2985 0.049 Uiso 1 1 calc R . .
C7 C 0.5808(6) 0.9361(3) 0.3997(3) 0.0363(17) Uani 1 1 d . . .
C8 C 0.6022(7) 0.8772(3) 0.4025(4) 0.0427(19) Uani 1 1 d . . .
H8 H 0.5927 0.8539 0.3650 0.051 Uiso 1 1 calc R . .
C9 C 0.6376(8) 0.8520(4) 0.4600(4) 0.056(2) Uani 1 1 d . . .
H9 H 0.6534 0.8121 0.4612 0.067 Uiso 1 1 calc R . .
C10 C 0.6496(7) 0.8867(4) 0.5162(4) 0.048(2) Uani 1 1 d . . .
H10 H 0.6728 0.8699 0.5555 0.057 Uiso 1 1 calc R . .
C11 C 0.6277(8) 0.9450(5) 0.5138(4) 0.059(3) Uani 1 1 d . . .
H11 H 0.6337 0.9676 0.5521 0.070 Uiso 1 1 calc R . .
C12 C 0.5966(7) 0.9711(4) 0.4557(4) 0.052(2) Uani 1 1 d . . .
H12 H 0.5861 1.0117 0.4537 0.062 Uiso 1 1 calc R . .
C13 C 0.5621(6) 0.9209(3) 0.2586(3) 0.0345(17) Uani 1 1 d . . .
H13A H 0.5125 0.8911 0.2609 0.041 Uiso 1 1 calc R . .
H13B H 0.6235 0.9015 0.2653 0.041 Uiso 1 1 calc R . .
C14 C 0.5842(5) 0.8963(3) 0.1200(3) 0.0287(14) Uani 1 1 d . . .
C15 C 0.5965(6) 0.8389(3) 0.1404(4) 0.0399(18) Uani 1 1 d . . .
H15 H 0.5881 0.8287 0.1844 0.048 Uiso 1 1 calc R . .
C16 C 0.6217(7) 0.7961(4) 0.0950(4) 0.051(2) Uani 1 1 d . . .
H16 H 0.6334 0.7575 0.1088 0.061 Uiso 1 1 calc R . .
C17 C 0.6291(7) 0.8111(4) 0.0293(5) 0.056(2) Uani 1 1 d . . .
H17 H 0.6449 0.7822 -0.0012 0.067 Uiso 1 1 calc R . .
C18 C 0.6135(8) 0.8678(4) 0.0087(4) 0.054(2) Uani 1 1 d . . .
H18 H 0.6172 0.8775 -0.0358 0.065 Uiso 1 1 calc R . .
C19 C 0.5922(6) 0.9109(4) 0.0546(4) 0.0429(19) Uani 1 1 d . . .
H19 H 0.5833 0.9499 0.0411 0.051 Uiso 1 1 calc R . .
C20 C 0.4269(7) 0.9670(3) 0.1612(3) 0.041(2) Uani 1 1 d . . .
C21 C 0.3625(7) 0.9245(4) 0.1758(4) 0.0417(19) Uani 1 1 d . . .
H21 H 0.3825 0.8888 0.1945 0.050 Uiso 1 1 calc R . .
C22 C 0.2683(8) 0.9352(4) 0.1625(4) 0.054(2) Uani 1 1 d . . .
H22 H 0.2241 0.9053 0.1700 0.065 Uiso 1 1 calc R . .
C23 C 0.2364(8) 0.9882(5) 0.1386(5) 0.062(3) Uani 1 1 d . . .
H23 H 0.1713 0.9950 0.1316 0.075 Uiso 1 1 calc R . .
C24 C 0.3020(9) 1.0318(5) 0.1250(6) 0.077(3) Uani 1 1 d . . .
H24 H 0.2815 1.0679 0.1076 0.092 Uiso 1 1 calc R . .
C25 C 0.3960(8) 1.0218(4) 0.1370(5) 0.054(2) Uani 1 1 d . . .
H25 H 0.4402 1.0514 0.1291 0.065 Uiso 1 1 calc R . .
C31 C 0.8241(6) 1.1185(4) 0.3928(4) 0.046(2) Uani 1 1 d . . .
C32 C 0.8029(8) 1.1088(5) 0.4583(4) 0.060(3) Uani 1 1 d . . .
H32 H 0.7795 1.0720 0.4704 0.073 Uiso 1 1 calc R . .
C33 C 0.8150(8) 1.1512(7) 0.5058(5) 0.076(4) Uani 1 1 d . . .
H33 H 0.8003 1.1431 0.5494 0.091 Uiso 1 1 calc R . .
C34 C 0.8487(8) 1.2055(7) 0.4893(7) 0.084(4) Uani 1 1 d . . .
H34 H 0.8584 1.2342 0.5217 0.101 Uiso 1 1 calc R . .
C35 C 0.8677(8) 1.2176(5) 0.4263(6) 0.073(3) Uani 1 1 d . . .
H35 H 0.8885 1.2552 0.4152 0.088 Uiso 1 1 calc R . .
C36 C 0.8569(7) 1.1742(5) 0.3766(5) 0.061(3) Uani 1 1 d . . .
H36 H 0.8717 1.1830 0.3332 0.074 Uiso 1 1 calc R . .
C37 C 0.8618(6) 0.9981(4) 0.3635(4) 0.045(2) Uani 1 1 d . . .
C38 C 0.8226(8) 0.9433(5) 0.3568(7) 0.080(4) Uani 1 1 d . . .
H38 H 0.7626 0.9383 0.3363 0.096 Uiso 1 1 calc R . .
C39 C 0.8738(10) 0.8951(7) 0.3810(10) 0.132(8) Uani 1 1 d . . .
H39 H 0.8468 0.8576 0.3766 0.159 Uiso 1 1 calc R . .
C40 C 0.9591(10) 0.9001(8) 0.4099(9) 0.134(8) Uani 1 1 d . . .
H40 H 0.9916 0.8669 0.4260 0.161 Uiso 1 1 calc R . .
C41 C 0.9985(10) 0.9546(7) 0.4157(6) 0.088(4) Uani 1 1 d . . .
H41 H 1.0596 0.9585 0.4348 0.106 Uiso 1 1 calc R . .
C42 C 0.9512(7) 1.0034(5) 0.3944(5) 0.061(3) Uani 1 1 d . . .
H42 H 0.9787 1.0406 0.4005 0.073 Uiso 1 1 calc R . .
C43 C 0.8545(6) 1.0829(3) 0.2562(3) 0.0360(17) Uani 1 1 d . A .
H43A H 0.9232 1.0801 0.2635 0.043 Uiso 1 1 calc R . .
H43B H 0.8391 1.1238 0.2457 0.043 Uiso 1 1 calc R . .
C44 C 0.8817(8) 0.9659(4) 0.1985(5) 0.062(3) Uani 1 1 d . A .
C45 C 0.9737(6) 0.9638(4) 0.2232(4) 0.046(2) Uani 1 1 d . . .
H45 H 1.0062 0.9985 0.2341 0.055 Uiso 1 1 calc R . .
C46 C 1.0178(8) 0.9095(5) 0.2317(5) 0.064(3) Uani 1 1 d . . .
H46 H 1.0815 0.9081 0.2463 0.077 Uiso 1 1 calc R . .
C47 C 0.9708(11) 0.8594(6) 0.2195(11) 0.131(7) Uani 1 1 d . . .
H47 H 0.9981 0.8232 0.2311 0.157 Uiso 1 1 calc R . .
C48 C 0.8835(12) 0.8617(6) 0.1901(15) 0.204(14) Uani 1 1 d . . .
H48 H 0.8544 0.8269 0.1754 0.244 Uiso 1 1 calc R . .
C49 C 0.8361(10) 0.9149(5) 0.1815(11) 0.138(8) Uani 1 1 d . . .
H49 H 0.7737 0.9158 0.1642 0.166 Uiso 1 1 calc R . .
C50 C 0.8629(11) 1.0595(5) 0.1130(5) 0.041(5) Uani 0.507(13) 1 d PG A 1
C51 C 0.9004(13) 1.0191(5) 0.0689(6) 0.077(8) Uani 0.507(13) 1 d PG A 1
H51 H 0.9061 0.9795 0.0805 0.092 Uiso 0.507(13) 1 calc PR A 1
C52 C 0.9295(13) 1.0381(7) 0.0073(5) 0.086(9) Uani 0.507(13) 1 d PG A 1
H52 H 0.9546 1.0111 -0.0222 0.104 Uiso 0.507(13) 1 calc PR A 1
C53 C 0.9210(11) 1.0974(7) -0.0102(6) 0.059(7) Uani 0.507(13) 1 d PG A 1
H53 H 0.9405 1.1101 -0.0514 0.071 Uiso 0.507(13) 1 calc PR A 1
C54 C 0.8834(11) 1.1377(5) 0.0339(7) 0.084(8) Uani 0.507(13) 1 d PG A 1
H54 H 0.8778 1.1774 0.0222 0.101 Uiso 0.507(13) 1 calc PR A 1
C55 C 0.8544(11) 1.1188(5) 0.0955(6) 0.057(5) Uani 0.507(13) 1 d PG A 1
H55 H 0.8293 1.1458 0.1250 0.068 Uiso 0.507(13) 1 calc PR A 1
C550 C 0.8953(12) 1.0767(7) 0.1199(7) 0.049(7) Uani 0.493(13) 1 d PG A 2
C551 C 0.8654(11) 1.0666(9) 0.0547(8) 0.089(9) Uani 0.493(13) 1 d PG A 2
H551 H 0.8120 1.0432 0.0454 0.106 Uiso 0.493(13) 1 calc PR A 2
C552 C 0.9154(15) 1.0916(11) 0.0033(6) 0.16(3) Uani 0.493(13) 1 d PG A 2
H552 H 0.8955 1.0849 -0.0404 0.195 Uiso 0.493(13) 1 calc PR A 2
C553 C 0.9953(16) 1.1266(10) 0.0172(7) 0.102(11) Uani 0.493(13) 1 d PG A 2
H553 H 1.0288 1.1433 -0.0172 0.122 Uiso 0.493(13) 1 calc PR A 2
C554 C 1.0252(14) 1.1367(9) 0.0824(8) 0.122(14) Uani 0.493(13) 1 d PG A 2
H554 H 1.0786 1.1601 0.0917 0.147 Uiso 0.493(13) 1 calc PR A 2
C555 C 0.9752(14) 1.1117(9) 0.1338(6) 0.108(12) Uani 0.493(13) 1 d PG A 2
H555 H 0.9951 1.1184 0.1775 0.130 Uiso 0.493(13) 1 calc PR A 2
C100 C 0.5943(6) 1.1661(4) 0.4064(4) 0.0418(19) Uani 1 1 d . . .
C101 C 0.6005(6) 1.2186(3) 0.4450(4) 0.0383(18) Uani 1 1 d . . .
C102 C 0.5800(6) 1.2157(3) 0.5116(4) 0.0380(17) Uani 1 1 d . . .
H102 H 0.5604 1.1803 0.5304 0.046 Uiso 1 1 calc R . .
C103 C 0.6294(7) 1.2705(4) 0.4155(4) 0.049(2) Uani 1 1 d . . .
H103 H 0.6429 1.2715 0.3708 0.058 Uiso 1 1 calc R . .
C104 C 0.6377(7) 1.3198(3) 0.4531(4) 0.0427(19) Uani 1 1 d . . .
H104 H 0.6585 1.3549 0.4344 0.051 Uiso 1 1 calc R . .
C105 C 0.5892(6) 1.2659(4) 0.5487(4) 0.0431(19) Uani 1 1 d . . .
H105 H 0.5779 1.2648 0.5938 0.052 Uiso 1 1 calc R . .
C106 C 0.6154(6) 1.3183(3) 0.5191(4) 0.0379(17) Uani 1 1 d . . .
C107 C 0.6240(6) 1.3719(3) 0.5580(4) 0.0404(18) Uani 1 1 d . . .
N100 N 0.5891(5) 1.1233(3) 0.3751(3) 0.0442(16) Uani 1 1 d . . .
N200 N 0.6281(5) 1.0860(3) 0.0886(3) 0.0427(16) Uani 1 1 d . . .
O1 O 0.6075(5) 1.1126(2) 0.2299(3) 0.0415(13) Uani 1 1 d . . .
F100 F 0.4090(8) 1.1962(4) 0.2743(3) 0.125(3) Uani 1 1 d . . .
F101 F 0.2902(6) 1.1711(4) 0.2007(5) 0.107(3) Uani 1 1 d . . .
F102 F 0.3534(6) 1.2314(3) 0.1276(3) 0.092(2) Uani 1 1 d . . .
F103 F 0.4457(6) 1.1620(3) 0.1751(4) 0.095(2) Uani 1 1 d . . .
F104 F 0.3147(6) 1.2663(3) 0.2256(4) 0.094(2) Uani 1 1 d . . .
F105 F 0.4673(6) 1.2574(3) 0.2012(4) 0.104(2) Uani 1 1 d . . .
F200 F 0.7148(6) 0.2167(3) 0.2518(5) 0.116(3) Uani 1 1 d . . .
F201 F 0.7849(6) 0.3036(4) 0.2741(4) 0.108(3) Uani 1 1 d . . .
F202 F 0.6724(6) 0.2972(3) 0.1928(5) 0.119(3) Uani 1 1 d . . .
F203 F 0.8671(5) 0.2332(3) 0.2264(3) 0.0737(17) Uani 1 1 d . . .
F204 F 0.7542(9) 0.2249(6) 0.1488(6) 0.176(5) Uani 1 1 d . . .
F205 F 0.8259(7) 0.3128(5) 0.1706(5) 0.150(4) Uani 1 1 d . . .
P1 P 0.54623(15) 0.97599(8) 0.32408(8) 0.0312(4) Uani 1 1 d . . .
P2 P 0.55642(16) 0.95610(8) 0.17670(8) 0.0334(4) Uani 1 1 d . . .
P3 P 0.79520(15) 1.06182(9) 0.33223(9) 0.0335(4) Uani 1 1 d . . .
P4 P 0.81815(17) 1.03574(9) 0.18532(10) 0.0407(5) Uani 1 1 d . . .
P100 P 0.3785(2) 1.21400(10) 0.20127(12) 0.0532(6) Uani 1 1 d . . .
P200 P 0.7696(3) 0.26574(11) 0.21009(13) 0.0661(8) Uani 1 1 d . . .
Cu1 Cu 0.63569(7) 1.05674(4) 0.31789(4) 0.0343(3) Uani 1 1 d . . .
Cu2 Cu 0.65797(8) 1.03190(4) 0.16553(4) 0.0401(3) Uani 1 1 d . A .
H1A H 0.614(7) 1.146(4) 0.233(5) 0.048 Uiso 1 1 d . . .
H1B H 0.541(7) 1.117(4) 0.215(4) 0.048 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(11) . ?
C1 C6 1.399(11) . ?
C1 P1 1.798(9) . ?
C2 C3 1.370(14) . ?
C3 C4 1.402(16) . ?
C4 C5 1.378(15) . ?
C5 C6 1.365(12) . ?
C7 C8 1.366(10) . ?
C7 C12 1.392(10) . ?
C7 P1 1.827(7) . ?
C8 C9 1.372(11) . ?
C9 C10 1.387(12) . ?
C10 C11 1.352(13) . ?
C11 C12 1.375(12) . ?
C13 P1 1.836(7) . ?
C13 P2 1.837(7) . ?
C14 C19 1.370(10) . ?
C14 C15 1.371(10) . ?
C14 P2 1.822(7) . ?
C15 C16 1.386(11) . ?
C16 C17 1.377(13) . ?
C17 C18 1.365(13) . ?
C18 C19 1.385(11) . ?
C20 C21 1.355(12) . ?
C20 C25 1.394(10) . ?
C20 P2 1.844(9) . ?
C21 C22 1.358(13) . ?
C22 C23 1.362(14) . ?
C23 C24 1.379(15) . ?
C24 C25 1.347(15) . ?
C31 C36 1.383(14) . ?
C31 C32 1.384(13) . ?
C31 P3 1.809(9) . ?
C32 C33 1.364(14) . ?
C33 C34 1.358(19) . ?
C34 C35 1.338(18) . ?
C35 C36 1.408(13) . ?
C37 C38 1.359(14) . ?
C37 C42 1.386(13) . ?
C37 P3 1.818(9) . ?
C38 C39 1.385(15) . ?
C39 C40 1.32(2) . ?
C40 C41 1.35(2) . ?
C41 C42 1.350(16) . ?
C43 P3 1.834(7) . ?
C43 P4 1.844(7) . ?
C44 C49 1.355(15) . ?
C44 C45 1.366(13) . ?
C44 P4 1.826(9) . ?
C45 C46 1.381(13) . ?
C46 C47 1.329(17) . ?
C47 C48 1.34(2) . ?
C48 C49 1.383(17) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 P4 1.696(10) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C550 C551 1.3900 . ?
C550 C555 1.3900 . ?
C550 P4 1.965(11) . ?
C551 C552 1.3900 . ?
C552 C553 1.3900 . ?
C553 C554 1.3900 . ?
C554 C555 1.3900 . ?
C100 N100 1.156(10) . ?
C100 C101 1.423(10) . ?
C101 C103 1.381(11) . ?
C101 C102 1.386(11) . ?
C102 C105 1.365(10) . ?
C103 C104 1.351(11) . ?
C104 C106 1.382(11) . ?
C105 C106 1.381(11) . ?
C106 C107 1.448(9) . ?
C107 N200 1.134(9) 4_586 ?
N100 Cu1 2.019(7) . ?
N200 C107 1.134(9) 4_585 ?
N200 Cu2 2.013(7) . ?
O1 Cu1 2.207(6) . ?
O1 Cu2 2.362(6) . ?
F100 P100 1.576(7) . ?
F101 P100 1.570(8) . ?
F102 P100 1.570(6) . ?
F103 P100 1.605(7) . ?
F104 P100 1.570(7) . ?
F105 P100 1.582(8) . ?
F200 P200 1.602(7) . ?
F201 P200 1.561(7) . ?
F202 P200 1.564(9) . ?
F203 P200 1.575(7) . ?
F204 P200 1.555(9) . ?
F205 P200 1.559(8) . ?
P1 Cu1 2.218(2) . ?
P2 Cu2 2.241(2) . ?
P3 Cu1 2.243(2) . ?
P4 Cu2 2.264(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.8(8) . . ?
C2 C1 P1 121.8(7) . . ?
C6 C1 P1 119.4(6) . . ?
C3 C2 C1 120.2(9) . . ?
C2 C3 C4 119.7(9) . . ?
C5 C4 C3 120.6(10) . . ?
C6 C5 C4 119.3(10) . . ?
C5 C6 C1 121.3(8) . . ?
C8 C7 C12 119.4(7) . . ?
C8 C7 P1 124.6(6) . . ?
C12 C7 P1 115.5(6) . . ?
C7 C8 C9 120.8(8) . . ?
C8 C9 C10 119.4(8) . . ?
C11 C10 C9 120.0(8) . . ?
C10 C11 C12 120.9(8) . . ?
C11 C12 C7 119.3(9) . . ?
P1 C13 P2 110.7(4) . . ?
C19 C14 C15 120.4(7) . . ?
C19 C14 P2 117.0(5) . . ?
C15 C14 P2 122.6(5) . . ?
C14 C15 C16 119.5(7) . . ?
C17 C16 C15 119.8(8) . . ?
C18 C17 C16 120.6(8) . . ?
C17 C18 C19 119.5(8) . . ?
C14 C19 C18 120.2(8) . . ?
C21 C20 C25 120.3(9) . . ?
C21 C20 P2 121.6(6) . . ?
C25 C20 P2 118.1(7) . . ?
C20 C21 C22 118.6(8) . . ?
C21 C22 C23 122.0(10) . . ?
C22 C23 C24 119.1(10) . . ?
C25 C24 C23 119.7(9) . . ?
C24 C25 C20 120.1(10) . . ?
C36 C31 C32 117.0(9) . . ?
C36 C31 P3 123.6(7) . . ?
C32 C31 P3 119.0(8) . . ?
C33 C32 C31 122.5(12) . . ?
C34 C33 C32 119.8(12) . . ?
C35 C34 C33 120.0(11) . . ?
C34 C35 C36 121.2(12) . . ?
C31 C36 C35 119.5(10) . . ?
C38 C37 C42 118.7(9) . . ?
C38 C37 P3 119.1(7) . . ?
C42 C37 P3 122.2(8) . . ?
C37 C38 C39 118.6(12) . . ?
C40 C39 C38 122.7(15) . . ?
C39 C40 C41 118.5(12) . . ?
C42 C41 C40 121.5(13) . . ?
C41 C42 C37 119.9(12) . . ?
P3 C43 P4 112.4(4) . . ?
C49 C44 C45 119.5(9) . . ?
C49 C44 P4 118.4(8) . . ?
C45 C44 P4 122.1(7) . . ?
C44 C45 C46 119.3(9) . . ?
C47 C46 C45 121.1(11) . . ?
C46 C47 C48 119.2(12) . . ?
C47 C48 C49 120.9(13) . . ?
C44 C49 C48 119.3(12) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P4 120.2(7) . . ?
C55 C50 P4 119.6(7) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C551 C550 C555 120.0 . . ?
C551 C550 P4 114.0(9) . . ?
C555 C550 P4 125.9(9) . . ?
C550 C551 C552 120.0 . . ?
C551 C552 C553 120.0 . . ?
C552 C553 C554 120.0 . . ?
C553 C554 C555 120.0 . . ?
C554 C555 C550 120.0 . . ?
N100 C100 C101 179.8(12) . . ?
C103 C101 C102 122.2(7) . . ?
C103 C101 C100 119.0(8) . . ?
C102 C101 C100 118.8(7) . . ?
C105 C102 C101 118.3(7) . . ?
C104 C103 C101 118.5(8) . . ?
C103 C104 C106 120.4(8) . . ?
C102 C105 C106 119.8(7) . . ?
C105 C106 C104 120.7(7) . . ?
C105 C106 C107 120.1(7) . . ?
C104 C106 C107 119.2(7) . . ?
N200 C107 C106 178.1(10) 4_586 . ?
C100 N100 Cu1 157.0(7) . . ?
C107 N200 Cu2 159.4(7) 4_585 . ?
Cu1 O1 Cu2 87.3(2) . . ?
C1 P1 C7 105.8(3) . . ?
C1 P1 C13 104.2(4) . . ?
C7 P1 C13 103.6(3) . . ?
C1 P1 Cu1 117.7(3) . . ?
C7 P1 Cu1 108.6(3) . . ?
C13 P1 Cu1 115.8(2) . . ?
C14 P2 C13 104.0(3) . . ?
C14 P2 C20 102.7(3) . . ?
C13 P2 C20 103.0(4) . . ?
C14 P2 Cu2 110.8(2) . . ?
C13 P2 Cu2 114.4(2) . . ?
C20 P2 Cu2 120.2(3) . . ?
C31 P3 C37 103.0(4) . . ?
C31 P3 C43 106.6(4) . . ?
C37 P3 C43 105.0(4) . . ?
C31 P3 Cu1 108.9(3) . . ?
C37 P3 Cu1 120.0(3) . . ?
C43 P3 Cu1 112.3(3) . . ?
C50 P4 C44 102.0(6) . . ?
C50 P4 C43 112.8(5) . . ?
C44 P4 C43 105.4(4) . . ?
C50 P4 C550 17.3(6) . . ?
C44 P4 C550 103.3(7) . . ?
C43 P4 C550 96.2(5) . . ?
C50 P4 Cu2 104.4(5) . . ?
C44 P4 Cu2 117.8(3) . . ?
C43 P4 Cu2 113.9(3) . . ?
C550 P4 Cu2 117.4(5) . . ?
F101 P100 F104 90.8(5) . . ?
F101 P100 F102 89.8(5) . . ?
F104 P100 F102 89.9(4) . . ?
F101 P100 F100 92.2(5) . . ?
F104 P100 F100 92.2(5) . . ?
F102 P100 F100 177.2(6) . . ?
F101 P100 F105 179.5(5) . . ?
F104 P100 F105 89.2(4) . . ?
F102 P100 F105 89.7(5) . . ?
F100 P100 F105 88.4(5) . . ?
F101 P100 F103 90.8(5) . . ?
F104 P100 F103 178.2(5) . . ?
F102 P100 F103 89.1(4) . . ?
F100 P100 F103 88.8(5) . . ?
F105 P100 F103 89.2(4) . . ?
F204 P200 F205 93.3(8) . . ?
F204 P200 F201 176.7(7) . . ?
F205 P200 F201 89.6(6) . . ?
F204 P200 F202 89.7(5) . . ?
F205 P200 F202 91.4(5) . . ?
F201 P200 F202 91.8(5) . . ?
F204 P200 F203 89.2(5) . . ?
F205 P200 F203 88.7(5) . . ?
F201 P200 F203 89.3(4) . . ?
F202 P200 F203 178.9(5) . . ?
F204 P200 F200 87.2(7) . . ?
F205 P200 F200 178.2(5) . . ?
F201 P200 F200 89.9(5) . . ?
F202 P200 F200 90.3(5) . . ?
F203 P200 F200 89.6(4) . . ?
N100 Cu1 O1 89.0(3) . . ?
N100 Cu1 P1 112.8(2) . . ?
O1 Cu1 P1 115.43(17) . . ?
N100 Cu1 P3 103.0(2) . . ?
O1 Cu1 P3 103.09(18) . . ?
P1 Cu1 P3 126.52(8) . . ?
N200 Cu2 P2 115.2(2) . . ?
N200 Cu2 P4 107.0(2) . . ?
P2 Cu2 P4 129.64(8) . . ?
N200 Cu2 O1 84.2(2) . . ?
P2 Cu2 O1 109.46(17) . . ?
P4 Cu2 O1 100.63(17) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.141
