# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_mo_EI33_0m
_database_code_depnum_ccdc_archive 'CCDC 1900983'
loop_
_audit_author_name
_audit_author_address
'J. Benet-Buchholz'
;Institute of Chemical Research of Catalonia 
Spain
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EI33
_chemical_name_common            NaBArF.L1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H48 B F24 N2 Na O7'
_chemical_formula_weight         1302.72
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/c
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7633(4)
_cell_length_b                   18.5020(6)
_cell_length_c                   24.5224(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.5057(10)
_cell_angle_gamma                90
_cell_volume                     5753.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            68048
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         28.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14080
_reflns_number_gt                8629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+5.9577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14080
_refine_ls_number_parameters     1169
_refine_ls_number_restraints     1502
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      5.780
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.41013(9) 0.25845(7) 0.50694(5) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.2902(2) 0.21353(13) 0.57263(10) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.5548(2) 0.34804(16) 0.48888(12) 0.0463(7) Uani 1 1 d . . . . .
O1 O 0.18246(19) 0.24731(12) 0.63530(9) 0.0423(6) Uani 1 1 d . . . . .
O2 O 0.29655(18) 0.35825(11) 0.53854(9) 0.0386(5) Uani 1 1 d D . . . .
O6 O 0.5330(2) 0.28556(16) 0.59021(10) 0.0577(7) Uani 1 1 d D . . . .
O7 O 0.6541(2) 0.43794(14) 0.53066(12) 0.0629(8) Uani 1 1 d . . . . .
C1 C 0.2396(3) 0.14532(17) 0.58813(13) 0.0381(7) Uani 1 1 d . . . . .
C2 C 0.1830(3) 0.16909(18) 0.63759(14) 0.0439(8) Uani 1 1 d . . . . .
H2A H 0.1101 0.1499 0.6344 0.053 Uiso 1 1 calc R U . . .
H2B H 0.2216 0.1519 0.6725 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1621(3) 0.1229(2) 0.54006(16) 0.0521(9) Uani 1 1 d . . . . .
H3A H 0.1266 0.0783 0.5491 0.078 Uiso 1 1 calc R U . . .
H3B H 0.1997 0.1147 0.5079 0.078 Uiso 1 1 calc R U . . .
H3C H 0.1097 0.1612 0.5319 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3209(3) 0.0868(2) 0.60295(18) 0.0562(10) Uani 1 1 d . . . . .
H4A H 0.2858 0.0434 0.6149 0.084 Uiso 1 1 calc R U . . .
H4B H 0.3726 0.1039 0.6327 0.084 Uiso 1 1 calc R U . . .
H4C H 0.3567 0.0752 0.5708 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2514(3) 0.26362(16) 0.59876(12) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.2723(3) 0.34280(17) 0.59242(14) 0.0435(8) Uani 1 1 d . . . . .
H6A H 0.2093 0.3708 0.5999 0.052 Uiso 1 1 calc R U . . .
H6B H 0.3319 0.3577 0.6194 0.052 Uiso 1 1 calc R U . . .
O3 O 0.2641(5) 0.2801(4) 0.4398(4) 0.0382(10) Uani 0.75 1 d . U P A 1
O4 O 0.4268(3) 0.19412(17) 0.42181(13) 0.0472(7) Uani 0.75 1 d . U P A 1
O5 O 0.5264(5) 0.1550(3) 0.52534(19) 0.0674(15) Uani 0.75 1 d . U P A 1
C7 C 0.1988(4) 0.3593(3) 0.50254(18) 0.0390(10) Uani 0.75 1 d . U P A 1
H7A H 0.1616 0.4056 0.5066 0.047 Uiso 0.75 1 calc R U P A 1
H7B H 0.1525 0.3194 0.5122 0.047 Uiso 0.75 1 calc R U P A 1
C8 C 0.2229(4) 0.3506(3) 0.44399(18) 0.0425(10) Uani 0.75 1 d . U P A 1
H8A H 0.1580 0.3567 0.4182 0.051 Uiso 0.75 1 calc R U P A 1
H8B H 0.2752 0.3871 0.4352 0.051 Uiso 0.75 1 calc R U P A 1
C9 C 0.2785(4) 0.2604(3) 0.38376(18) 0.0468(10) Uani 0.75 1 d . U P A 1
H9A H 0.3235 0.2962 0.3675 0.056 Uiso 0.75 1 calc R U P A 1
H9B H 0.2098 0.2574 0.3607 0.056 Uiso 0.75 1 calc R U P A 1
C10 C 0.3310(6) 0.1883(4) 0.3884(3) 0.0529(16) Uani 0.75 1 d . U P A 1
H10A H 0.2848 0.1530 0.4045 0.063 Uiso 0.75 1 calc R U P A 1
H10B H 0.3435 0.1709 0.3515 0.063 Uiso 0.75 1 calc R U P A 1
C11 C 0.4817(5) 0.1283(3) 0.4303(3) 0.0547(14) Uani 0.75 1 d . U P A 1
H11A H 0.5098 0.1130 0.3961 0.066 Uiso 0.75 1 calc R U P A 1
H11B H 0.4337 0.0901 0.4409 0.066 Uiso 0.75 1 calc R U P A 1
C12 C 0.5700(5) 0.1394(3) 0.4748(3) 0.0653(13) Uani 0.75 1 d . U P A 1
H12A H 0.6142 0.0954 0.4793 0.078 Uiso 0.75 1 calc R U P A 1
H12B H 0.6149 0.1801 0.4653 0.078 Uiso 0.75 1 calc R U P A 1
C13 C 0.5840(5) 0.1584(4) 0.5781(3) 0.0668(13) Uani 0.75 1 d . U P A 1
H13A H 0.6451 0.1251 0.5799 0.080 Uiso 0.75 1 calc R U P A 1
H13B H 0.5385 0.1431 0.6061 0.080 Uiso 0.75 1 calc R U P A 1
C14 C 0.6199(5) 0.2304(4) 0.5890(3) 0.0712(15) Uani 0.75 1 d . U P A 1
H14A H 0.6650 0.2448 0.5605 0.085 Uiso 0.75 1 calc R U P A 1
H14B H 0.6643 0.2312 0.6248 0.085 Uiso 0.75 1 calc R U P A 1
O3' O 0.2798(15) 0.2806(14) 0.4349(14) 0.044(2) Uani 0.25 1 d D U P A 2
O4' O 0.3773(9) 0.1467(6) 0.4454(4) 0.0592(19) Uani 0.25 1 d D U P A 2
O5' O 0.5369(14) 0.1698(8) 0.5111(6) 0.056(2) Uani 0.25 1 d D U P A 2
C7' C 0.2373(13) 0.3814(7) 0.4871(5) 0.051(3) Uani 0.25 1 d D U P A 2
H7'A H 0.2849 0.4069 0.4643 0.061 Uiso 0.25 1 calc R U P A 2
H7'B H 0.1808 0.4153 0.4948 0.061 Uiso 0.25 1 calc R U P A 2
C8' C 0.1895(12) 0.3162(8) 0.4565(6) 0.047(2) Uani 0.25 1 d D U P A 2
H8'A H 0.1563 0.2835 0.4815 0.056 Uiso 0.25 1 calc R U P A 2
H8'B H 0.1358 0.3310 0.4262 0.056 Uiso 0.25 1 calc R U P A 2
C9' C 0.2347(12) 0.2162(8) 0.4044(6) 0.051(2) Uani 0.25 1 d D U P A 2
H9'A H 0.1908 0.2311 0.3704 0.061 Uiso 0.25 1 calc R U P A 2
H9'B H 0.1905 0.1880 0.4273 0.061 Uiso 0.25 1 calc R U P A 2
C10' C 0.3286(19) 0.1717(14) 0.3909(7) 0.053(2) Uani 0.25 1 d D U P A 2
H10D H 0.3055 0.1302 0.3670 0.063 Uiso 0.25 1 calc R U P A 2
H10E H 0.3784 0.2015 0.3724 0.063 Uiso 0.25 1 calc R U P A 2
C11' C 0.4779(14) 0.1082(13) 0.4405(8) 0.061(2) Uani 0.25 1 d D U P A 2
H11D H 0.5258 0.1390 0.4215 0.074 Uiso 0.25 1 calc R U P A 2
H11E H 0.4644 0.0630 0.4193 0.074 Uiso 0.25 1 calc R U P A 2
C12' C 0.5266(15) 0.0916(8) 0.4985(7) 0.067(2) Uani 0.25 1 d D U P A 2
H12D H 0.4781 0.0660 0.5207 0.080 Uiso 0.25 1 calc R U P A 2
H12E H 0.5951 0.0661 0.5001 0.080 Uiso 0.25 1 calc R U P A 2
C13' C 0.6202(10) 0.1902(8) 0.5549(5) 0.042(2) Uani 0.25 1 d D U P A 2
H13D H 0.6639 0.2291 0.5415 0.051 Uiso 0.25 1 calc R U P A 2
H13E H 0.6663 0.1480 0.5644 0.051 Uiso 0.25 1 calc R U P A 2
C14' C 0.5745(11) 0.2161(6) 0.6062(5) 0.047(2) Uani 0.25 1 d D U P A 2
H14D H 0.5182 0.1833 0.6159 0.057 Uiso 0.25 1 calc R U P A 2
H14E H 0.6298 0.2198 0.6377 0.057 Uiso 0.25 1 calc R U P A 2
C15 C 0.5782(4) 0.3536(2) 0.59008(16) 0.0608(11) Uani 1 1 d . . . . .
H15A H 0.6473 0.3527 0.6129 0.073 Uiso 1 1 calc R U . . .
H15B H 0.5324 0.3886 0.6067 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5936(3) 0.3783(2) 0.53301(16) 0.0502(9) Uani 1 1 d . . . . .
C17 C 0.6636(4) 0.4477(2) 0.47337(19) 0.0698(13) Uani 1 1 d . . . . .
H17A H 0.7376 0.4406 0.4660 0.084 Uiso 1 1 calc R U . . .
H17B H 0.6411 0.4970 0.4615 0.084 Uiso 1 1 calc R U . . .
C18 C 0.5915(3) 0.39085(19) 0.44261(15) 0.0483(9) Uani 1 1 d . . . . .
C19 C 0.6506(3) 0.3410(2) 0.40747(16) 0.0560(10) Uani 1 1 d . . . . .
H19A H 0.6696 0.3675 0.3754 0.084 Uiso 1 1 calc R U . . .
H19B H 0.6056 0.2998 0.3952 0.084 Uiso 1 1 calc R U . . .
H19C H 0.7148 0.3233 0.4291 0.084 Uiso 1 1 calc R U . . .
C20 C 0.4967(4) 0.4233(3) 0.40894(19) 0.0757(15) Uani 1 1 d . . . . .
H20A H 0.5200 0.4527 0.3793 0.114 Uiso 1 1 calc R U . . .
H20B H 0.4580 0.4539 0.4325 0.114 Uiso 1 1 calc R U . . .
H20C H 0.4505 0.3846 0.3932 0.114 Uiso 1 1 calc R U . . .
B1A B 0.8706(2) 0.33167(14) 0.24307(11) 0.0175(5) Uani 1 1 d . . . . .
C1A C 0.7461(2) 0.34871(13) 0.24794(10) 0.0193(5) Uani 1 1 d . . . . .
C2A C 0.7091(2) 0.41990(14) 0.25223(11) 0.0219(5) Uani 1 1 d . . . . .
H2AA H 0.7586 0.4585 0.2552 0.026 Uiso 1 1 calc R U . . .
C3A C 0.6027(2) 0.43581(15) 0.25232(12) 0.0274(6) Uani 1 1 d . . . . .
C4A C 0.5282(2) 0.38122(16) 0.24923(13) 0.0313(6) Uani 1 1 d . . . . .
H4AA H 0.4556 0.3918 0.2501 0.038 Uiso 1 1 calc R U . . .
C5A C 0.5625(2) 0.31060(16) 0.24478(13) 0.0316(7) Uani 1 1 d . . . . .
C6A C 0.6684(2) 0.29492(15) 0.24374(11) 0.0260(6) Uani 1 1 d . . . . .
H6AA H 0.6890 0.2460 0.2401 0.031 Uiso 1 1 calc R U . . .
C7A C 0.5712(2) 0.51381(17) 0.25609(14) 0.0398(8) Uani 1 1 d D . . . .
C8A C 0.4840(3) 0.25025(18) 0.24310(15) 0.0479(9) Uani 1 1 d D . . . .
C9A C 0.9085(12) 0.2556(7) 0.2725(6) 0.0188(11) Uani 0.7 1 d D U P B 1
C10A C 0.8564(8) 0.2227(5) 0.3133(5) 0.0228(13) Uani 0.7 1 d D U P B 1
H10C H 0.7947 0.2447 0.3240 0.027 Uiso 0.7 1 calc R U P B 1
C11A C 0.8925(6) 0.1585(4) 0.3384(3) 0.0270(12) Uani 0.7 1 d D U P B 1
C12A C 0.9815(7) 0.1245(5) 0.3241(4) 0.0272(12) Uani 0.7 1 d D U P B 1
H12C H 1.0049 0.0801 0.3407 0.033 Uiso 0.7 1 calc R U P B 1
C13A C 1.0362(7) 0.1569(5) 0.2848(4) 0.0219(10) Uani 0.7 1 d D U P B 1
C14A C 1.0005(10) 0.2216(6) 0.2604(5) 0.0204(13) Uani 0.7 1 d D U P B 1
H14C H 1.0405 0.2436 0.2345 0.025 Uiso 0.7 1 calc R U P B 1
C15A C 0.8308(4) 0.1254(3) 0.3805(2) 0.0386(11) Uani 0.7 1 d D U P B 1
C16A C 1.1321(5) 0.1226(4) 0.2672(3) 0.0274(12) Uani 0.7 1 d D U P B 1
F7A F 0.8293(3) 0.17144(17) 0.42358(11) 0.0571(9) Uani 0.7 1 d D U P B 1
F8A F 0.7312(2) 0.11388(16) 0.36207(11) 0.0425(7) Uani 0.7 1 d D U P B 1
F9A F 0.8707(6) 0.0638(3) 0.4018(3) 0.0636(17) Uani 0.7 1 d D U P B 1
F10A F 1.1763(6) 0.0730(4) 0.3034(2) 0.0418(13) Uani 0.7 1 d . U P B 1
F11A F 1.1131(7) 0.0872(4) 0.2190(2) 0.0431(14) Uani 0.7 1 d . U P B 1
F12A F 1.2079(8) 0.1703(5) 0.2605(5) 0.0359(16) Uani 0.7 1 d . U P B 1
C9" C 0.916(3) 0.2533(18) 0.2696(16) 0.020(2) Uani 0.3 1 d D U P B 2
C10" C 0.874(2) 0.2210(13) 0.3138(12) 0.024(2) Uani 0.3 1 d D U P B 2
H10" H 0.8159 0.2435 0.3281 0.029 Uiso 0.3 1 calc R U P B 2
C11" C 0.9141(15) 0.1568(11) 0.3374(8) 0.0289(19) Uani 0.3 1 d D U P B 2
C12" C 1.0016(17) 0.1246(11) 0.3198(10) 0.026(2) Uani 0.3 1 d D U P B 2
H12" H 1.0290 0.0808 0.3359 0.031 Uiso 0.3 1 calc R U P B 2
C13" C 1.0487(18) 0.1575(12) 0.2779(10) 0.0214(18) Uani 0.3 1 d D U P B 2
C14" C 1.006(2) 0.2206(14) 0.2537(13) 0.019(2) Uani 0.3 1 d D U P B 2
H14" H 1.0403 0.2423 0.2252 0.023 Uiso 0.3 1 calc R U P B 2
C15" C 0.8711(8) 0.1298(6) 0.3880(4) 0.047(2) Uani 0.3 1 d D U P B 2
C16" C 1.1406(11) 0.1240(9) 0.2555(6) 0.025(2) Uani 0.3 1 d D U P B 2
F7A" F 0.7736(7) 0.1519(6) 0.3924(5) 0.094(3) Uani 0.3 1 d D U P B 2
F8A" F 0.8676(12) 0.0572(5) 0.3869(6) 0.048(3) Uani 0.3 1 d D U P B 2
F9A" F 0.9297(8) 0.1480(5) 0.4350(3) 0.083(2) Uani 0.3 1 d D U P B 2
F10" F 1.1771(16) 0.0680(9) 0.2864(4) 0.035(2) Uani 0.3 1 d D U P B 2
F11" F 1.1156(16) 0.0991(10) 0.2045(5) 0.034(3) Uani 0.3 1 d D U P B 2
F12" F 1.2206(19) 0.1702(12) 0.2530(10) 0.033(3) Uani 0.3 1 d D U P B 2
C17A C 0.88052(19) 0.33158(13) 0.17693(10) 0.0182(5) Uani 1 1 d . . . . .
C18A C 0.8916(2) 0.26915(14) 0.14576(11) 0.0233(5) Uani 1 1 d . . . . .
H18A H 0.8967 0.2236 0.1638 0.028 Uiso 1 1 calc R U . . .
C19A C 0.8954(2) 0.27169(15) 0.08944(11) 0.0294(6) Uani 1 1 d . . . . .
C20A C 0.8845(2) 0.33586(15) 0.06098(11) 0.0294(6) Uani 1 1 d . . . . .
H20D H 0.8868 0.3373 0.0224 0.035 Uiso 1 1 calc R U . . .
C21A C 0.8697(2) 0.39865(14) 0.09048(10) 0.0231(5) Uani 1 1 d . . . . .
C22A C 0.8689(2) 0.39663(13) 0.14708(10) 0.0194(5) Uani 1 1 d . . . . .
H22A H 0.8602 0.4405 0.1662 0.023 Uiso 1 1 calc R U . . .
C23A C 0.9116(3) 0.20280(17) 0.05912(12) 0.0410(8) Uani 1 1 d D . . . .
C24A C 0.8539(2) 0.46857(15) 0.06030(10) 0.0284(6) Uani 1 1 d D . . . .
C25A C 0.9473(2) 0.39199(12) 0.27610(10) 0.0173(5) Uani 1 1 d . . . . .
C26A C 1.0378(2) 0.42133(13) 0.25745(10) 0.0196(5) Uani 1 1 d . . . . .
H26A H 1.0530 0.4101 0.2214 0.024 Uiso 1 1 calc R U . . .
C27A C 1.1061(2) 0.46618(14) 0.28985(11) 0.0224(5) Uani 1 1 d . . . . .
C28A C 1.0874(2) 0.48446(13) 0.34264(11) 0.0217(5) Uani 1 1 d . . . . .
H28A H 1.1339 0.5155 0.3648 0.026 Uiso 1 1 calc R U . . .
C29A C 0.9984(2) 0.45589(13) 0.36201(10) 0.0194(5) Uani 1 1 d . . . . .
C30A C 0.9307(2) 0.41093(13) 0.32960(10) 0.0185(5) Uani 1 1 d . . . . .
H30A H 0.8706 0.3922 0.3443 0.022 Uiso 1 1 calc R U . . .
C31A C 1.2063(2) 0.49182(17) 0.26995(12) 0.0375(7) Uani 1 1 d D . . . .
C32A C 0.9738(2) 0.47274(14) 0.41884(11) 0.0268(6) Uani 1 1 d . . . . .
F1A F 0.5714(5) 0.5455(4) 0.2076(2) 0.0685(19) Uani 0.6 1 d D U P C 1
F2A F 0.6374(3) 0.5516(3) 0.2912(2) 0.0609(15) Uani 0.6 1 d D U P C 1
F3A F 0.4778(4) 0.5229(3) 0.2738(2) 0.0572(14) Uani 0.6 1 d D U P C 1
F4A F 0.3969(3) 0.2642(2) 0.20718(19) 0.0607(11) Uani 0.6 1 d D U P D 1
F5A F 0.4572(5) 0.2331(3) 0.28938(18) 0.0725(18) Uani 0.6 1 d D U P D 1
F6A F 0.5214(4) 0.1879(2) 0.2215(2) 0.0542(14) Uani 0.6 1 d D U P D 1
F1' F 0.4650(5) 0.5192(6) 0.2445(4) 0.070(3) Uani 0.4 1 d D U P C 2
F2' F 0.6076(6) 0.5570(5) 0.2205(3) 0.061(3) Uani 0.4 1 d D U P C 2
F3' F 0.5977(7) 0.5410(6) 0.3052(3) 0.088(3) Uani 0.4 1 d D U P C 2
F4' F 0.3863(4) 0.2731(3) 0.2507(4) 0.082(2) Uani 0.4 1 d D U P D 2
F5' F 0.5058(6) 0.2099(5) 0.2914(3) 0.074(3) Uani 0.4 1 d D U P D 2
F6' F 0.4855(7) 0.2041(5) 0.2050(3) 0.082(3) Uani 0.4 1 d D U P D 2
F13A F 0.8251(5) 0.1694(5) 0.0431(4) 0.057(2) Uani 0.4 1 d D U P E 1
F14A F 0.9770(7) 0.1570(6) 0.0889(4) 0.054(3) Uani 0.4 1 d D U P E 1
F15A F 0.9628(6) 0.2161(4) 0.0136(3) 0.0456(17) Uani 0.4 1 d D U P E 1
F13' F 0.8330(5) 0.1541(4) 0.0677(4) 0.045(2) Uani 0.35 1 d D U P E 2
F14' F 0.9078(9) 0.2103(5) 0.0058(2) 0.061(2) Uani 0.35 1 d D U P E 2
F15' F 0.9996(5) 0.1675(6) 0.0777(5) 0.039(2) Uani 0.35 1 d D U P E 2
F13" F 0.8325(9) 0.1999(5) 0.0101(4) 0.0401(19) Uani 0.25 1 d . U P E 3
F14" F 0.8696(12) 0.1440(6) 0.0849(5) 0.055(3) Uani 0.25 1 d . U P E 3
F15" F 0.9970(10) 0.1900(7) 0.0469(7) 0.067(3) Uani 0.25 1 d . U P E 3
F16A F 0.7702(3) 0.50518(19) 0.07849(15) 0.0477(10) Uani 0.55 1 d D U P F 1
F17A F 0.8229(4) 0.4580(3) 0.00759(15) 0.0469(13) Uani 0.55 1 d D U P F 1
F18A F 0.9324(3) 0.50994(19) 0.06727(18) 0.0475(10) Uani 0.55 1 d D U P F 1
F16' F 0.8486(5) 0.5277(2) 0.09126(15) 0.0496(12) Uani 0.45 1 d D U P F 2
F17' F 0.7765(4) 0.4698(3) 0.0211(2) 0.0529(17) Uani 0.45 1 d D U P F 2
F18' F 0.9418(3) 0.4868(3) 0.0329(2) 0.0540(13) Uani 0.45 1 d D U P F 2
F19A F 1.2129(10) 0.4846(5) 0.2169(2) 0.048(2) Uani 0.5 1 d D U P G 1
F20A F 1.2907(6) 0.4628(4) 0.2977(3) 0.071(2) Uani 0.5 1 d D U P G 1
F21A F 1.2167(3) 0.5664(2) 0.27901(18) 0.0401(8) Uani 0.5 1 d D U P G 1
F19' F 1.2476(3) 0.5502(2) 0.29252(18) 0.0401(8) Uani 0.5 1 d D U P G 2
F20' F 1.2815(5) 0.4394(3) 0.2785(3) 0.0561(18) Uani 0.5 1 d D U P G 2
F21' F 1.1930(10) 0.5003(6) 0.2152(2) 0.044(2) Uani 0.5 1 d D U P G 2
F22A F 1.05156(16) 0.50766(10) 0.44895(7) 0.0417(5) Uani 1 1 d . U . . .
F23A F 0.88793(16) 0.51395(11) 0.41872(7) 0.0470(5) Uani 1 1 d . U . . .
F24A F 0.95436(16) 0.41305(9) 0.44691(6) 0.0383(4) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O5' 2.298(19) . ?
Na1 O3' 2.32(3) . ?
Na1 O3 2.376(10) . ?
Na1 O5 2.433(6) . ?
Na1 O4 2.433(3) . ?
Na1 O6 2.481(3) . ?
Na1 N1 2.488(3) . ?
Na1 O2 2.523(2) . ?
Na1 N2 2.557(3) . ?
Na1 O4' 2.566(11) . ?
Na1 C13' 3.074(13) . ?
Na1 C14' 3.127(13) . ?
N1 C5 1.259(4) . ?
N1 C1 1.487(4) . ?
N2 C16 1.268(5) . ?
N2 C18 1.502(4) . ?
O1 C5 1.359(4) . ?
O1 C2 1.448(4) . ?
O2 C6 1.420(4) . ?
O2 C7 1.445(5) . ?
O2 C7' 1.460(9) . ?
O6 C15 1.384(5) . ?
O6 C14' 1.427(9) . ?
O6 C14 1.511(8) . ?
O7 C16 1.353(4) . ?
O7 C17 1.435(5) . ?
C1 C3 1.508(5) . ?
C1 C4 1.515(5) . ?
C1 C2 1.544(5) . ?
C5 C6 1.500(4) . ?
O3 C8 1.415(9) . ?
O3 C9 1.454(9) . ?
O4 C10 1.397(9) . ?
O4 C11 1.409(6) . ?
O5 C13 1.415(7) . ?
O5 C12 1.443(7) . ?
C7 C8 1.511(6) . ?
C9 C10 1.491(8) . ?
C11 C12 1.493(9) . ?
C13 C14 1.424(9) . ?
O3' C8' 1.476(10) . ?
O3' C9' 1.486(10) . ?
O4' C10' 1.482(10) . ?
O4' C11' 1.484(10) . ?
O5' C13' 1.472(10) . ?
O5' C12' 1.484(10) . ?
C7' C8' 1.513(10) . ?
C9' C10' 1.522(10) . ?
C11' C12' 1.519(10) . ?
C13' C14' 1.521(9) . ?
C15 C16 1.506(5) . ?
C17 C18 1.538(6) . ?
C18 C20 1.511(6) . ?
C18 C19 1.520(5) . ?
B1A C9A 1.630(6) . ?
B1A C25A 1.637(4) . ?
B1A C1A 1.638(4) . ?
B1A C17A 1.641(3) . ?
B1A C9" 1.668(13) . ?
C1A C6A 1.401(4) . ?
C1A C2A 1.407(3) . ?
C2A C3A 1.390(4) . ?
C3A C4A 1.384(4) . ?
C3A C7A 1.504(4) . ?
C4A C5A 1.386(4) . ?
C5A C6A 1.386(4) . ?
C5A C8A 1.497(4) . ?
C7A F2' 1.308(7) . ?
C7A F3' 1.313(7) . ?
C7A F3A 1.325(5) . ?
C7A F1A 1.326(5) . ?
C7A F2A 1.334(6) . ?
C7A F1' 1.357(6) . ?
C8A F5A 1.263(5) . ?
C8A F6' 1.267(6) . ?
C8A F4' 1.351(6) . ?
C8A F4A 1.363(4) . ?
C8A F6A 1.378(5) . ?
C8A F5' 1.401(7) . ?
C9A C14A 1.393(5) . ?
C9A C10A 1.400(5) . ?
C10A C11A 1.393(4) . ?
C11A C12A 1.379(5) . ?
C11A C15A 1.497(5) . ?
C12A C13A 1.389(5) . ?
C13A C14A 1.391(4) . ?
C13A C16A 1.486(5) . ?
C15A F8A 1.317(6) . ?
C15A F9A 1.331(6) . ?
C15A F7A 1.359(5) . ?
C16A F12A 1.333(6) . ?
C16A F11A 1.348(7) . ?
C16A F10A 1.356(7) . ?
C9" C14" 1.392(6) . ?
C9" C10" 1.400(6) . ?
C10" C11" 1.394(5) . ?
C11" C12" 1.378(6) . ?
C11" C15" 1.498(6) . ?
C12" C13" 1.388(6) . ?
C13" C14" 1.391(5) . ?
C13" C16" 1.486(6) . ?
C15" F7A" 1.327(8) . ?
C15" F8A" 1.343(9) . ?
C15" F9A" 1.344(9) . ?
C16" F10" 1.335(10) . ?
C16" F11" 1.338(9) . ?
C16" F12" 1.338(9) . ?
C17A C18A 1.401(3) . ?
C17A C22A 1.408(3) . ?
C18A C19A 1.388(4) . ?
C19A C20A 1.376(4) . ?
C19A C23A 1.502(4) . ?
C20A C21A 1.392(4) . ?
C21A C22A 1.390(3) . ?
C21A C24A 1.493(4) . ?
C23A F15" 1.188(12) . ?
C23A F13A 1.287(6) . ?
C23A F14' 1.310(6) . ?
C23A F15' 1.334(7) . ?
C23A F14A 1.345(7) . ?
C23A F15A 1.378(6) . ?
C23A F13' 1.383(7) . ?
C23A F14" 1.395(12) . ?
C23A F13" 1.481(9) . ?
C24A F18A 1.257(4) . ?
C24A F17' 1.298(5) . ?
C24A F17A 1.322(4) . ?
C24A F16' 1.337(4) . ?
C24A F16A 1.381(4) . ?
C24A F18' 1.412(5) . ?
C25A C30A 1.397(3) . ?
C25A C26A 1.399(3) . ?
C26A C27A 1.387(4) . ?
C27A C28A 1.385(4) . ?
C27A C31A 1.497(4) . ?
C28A C29A 1.385(4) . ?
C29A C30A 1.384(4) . ?
C29A C32A 1.496(3) . ?
C31A F19' 1.297(5) . ?
C31A F19A 1.320(7) . ?
C31A F20A 1.321(6) . ?
C31A F21' 1.343(7) . ?
C31A F20' 1.362(6) . ?
C31A F21A 1.402(5) . ?
C32A F22A 1.334(3) . ?
C32A F23A 1.335(3) . ?
C32A F24A 1.339(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
O5' Na1 O3' 126.8(5) . . ?
O3 Na1 O5 132.5(2) . . ?
O3 Na1 O4 68.05(15) . . ?
O5 Na1 O4 70.33(14) . . ?
O5' Na1 O6 74.4(4) . . ?
O3' Na1 O6 157.3(5) . . ?
O3 Na1 O6 155.36(16) . . ?
O5 Na1 O6 72.00(14) . . ?
O4 Na1 O6 134.15(12) . . ?
O5' Na1 N1 102.4(4) . . ?
O3' Na1 N1 96.4(7) . . ?
O3 Na1 N1 90.7(2) . . ?
O5 Na1 N1 91.39(15) . . ?
O4 Na1 N1 120.81(11) . . ?
O6 Na1 N1 84.98(9) . . ?
O5' Na1 O2 159.2(4) . . ?
O3' Na1 O2 73.6(4) . . ?
O3 Na1 O2 69.92(14) . . ?
O5 Na1 O2 151.47(13) . . ?
O4 Na1 O2 136.94(11) . . ?
O6 Na1 O2 86.03(10) . . ?
N1 Na1 O2 68.19(8) . . ?
O5' Na1 N2 87.2(4) . . ?
O3' Na1 N2 102.9(7) . . ?
O3 Na1 N2 107.2(2) . . ?
O5 Na1 N2 96.01(16) . . ?
O4 Na1 N2 91.91(11) . . ?
O6 Na1 N2 67.05(9) . . ?
N1 Na1 N2 146.95(10) . . ?
O2 Na1 N2 91.73(9) . . ?
O5' Na1 O4' 61.2(4) . . ?
O3' Na1 O4' 68.8(5) . . ?
O6 Na1 O4' 133.9(3) . . ?
N1 Na1 O4' 92.3(3) . . ?
O2 Na1 O4' 135.2(3) . . ?
N2 Na1 O4' 119.5(3) . . ?
O5' Na1 C13' 27.2(3) . . ?
O3' Na1 C13' 151.9(4) . . ?
O6 Na1 C13' 47.6(3) . . ?
N1 Na1 C13' 100.9(2) . . ?
O2 Na1 C13' 133.6(3) . . ?
N2 Na1 C13' 73.6(3) . . ?
O4' Na1 C13' 88.4(4) . . ?
O5' Na1 C14' 51.7(4) . . ?
O3' Na1 C14' 174.9(7) . . ?
O6 Na1 C14' 26.4(2) . . ?
N1 Na1 C14' 79.6(2) . . ?
O2 Na1 C14' 107.6(2) . . ?
N2 Na1 C14' 82.1(3) . . ?
O4' Na1 C14' 107.9(3) . . ?
C13' Na1 C14' 28.39(18) . . ?
C5 N1 C1 106.7(2) . . ?
C5 N1 Na1 112.9(2) . . ?
C1 N1 Na1 140.02(19) . . ?
C16 N2 C18 106.7(3) . . ?
C16 N2 Na1 110.9(2) . . ?
C18 N2 Na1 140.0(2) . . ?
C5 O1 C2 104.3(2) . . ?
C6 O2 C7 107.9(3) . . ?
C6 O2 C7' 135.8(8) . . ?
C6 O2 Na1 109.39(18) . . ?
C7 O2 Na1 108.0(2) . . ?
C7' O2 Na1 102.0(6) . . ?
C15 O6 C14' 132.6(7) . . ?
C15 O6 C14 107.9(4) . . ?
C15 O6 Na1 114.0(2) . . ?
C14' O6 Na1 102.9(6) . . ?
C14 O6 Na1 104.1(3) . . ?
C16 O7 C17 104.9(3) . . ?
N1 C1 C3 107.4(3) . . ?
N1 C1 C4 111.2(3) . . ?
C3 C1 C4 111.2(3) . . ?
N1 C1 C2 102.4(2) . . ?
C3 C1 C2 111.6(3) . . ?
C4 C1 C2 112.6(3) . . ?
O1 C2 C1 104.8(2) . . ?
N1 C5 O1 119.5(3) . . ?
N1 C5 C6 125.5(3) . . ?
O1 C5 C6 114.9(3) . . ?
O2 C6 C5 110.7(2) . . ?
C8 O3 C9 112.8(8) . . ?
C8 O3 Na1 112.0(4) . . ?
C9 O3 Na1 116.0(4) . . ?
C10 O4 C11 114.0(5) . . ?
C10 O4 Na1 112.6(3) . . ?
C11 O4 Na1 112.8(3) . . ?
C13 O5 C12 125.6(6) . . ?
C13 O5 Na1 112.2(4) . . ?
C12 O5 Na1 106.5(4) . . ?
O2 C7 C8 108.9(4) . . ?
O3 C8 C7 106.5(5) . . ?
O3 C9 C10 104.8(6) . . ?
O4 C10 C9 109.3(6) . . ?
O4 C11 C12 108.1(5) . . ?
O5 C12 C11 108.9(5) . . ?
O5 C13 C14 109.6(5) . . ?
C13 C14 O6 114.5(5) . . ?
C8' O3' C9' 105.3(13) . . ?
C8' O3' Na1 109.0(17) . . ?
C9' O3' Na1 116.4(19) . . ?
C10' O4' C11' 110.8(11) . . ?
C10' O4' Na1 107.7(12) . . ?
C11' O4' Na1 110.5(12) . . ?
C13' O5' C12' 116.2(15) . . ?
C13' O5' Na1 107.2(10) . . ?
C12' O5' Na1 129.9(12) . . ?
O2 C7' C8' 109.6(10) . . ?
O3' C8' C7' 104.3(13) . . ?
O3' C9' C10' 105.9(16) . . ?
O4' C10' C9' 103.5(13) . . ?
O4' C11' C12' 106.7(14) . . ?
O5' C12' C11' 90.8(15) . . ?
O5' C13' C14' 111.8(12) . . ?
O5' C13' Na1 45.6(8) . . ?
C14' C13' Na1 77.7(7) . . ?
O6 C14' C13' 102.9(9) . . ?
O6 C14' Na1 50.7(5) . . ?
C13' C14' Na1 73.9(7) . . ?
O6 C15 C16 112.1(3) . . ?
N2 C16 O7 119.5(3) . . ?
N2 C16 C15 125.5(3) . . ?
O7 C16 C15 115.0(3) . . ?
O7 C17 C18 106.4(3) . . ?
N2 C18 C20 108.9(3) . . ?
N2 C18 C19 109.0(3) . . ?
C20 C18 C19 110.5(3) . . ?
N2 C18 C17 102.2(3) . . ?
C20 C18 C17 113.2(4) . . ?
C19 C18 C17 112.7(3) . . ?
C9A B1A C25A 103.8(8) . . ?
C9A B1A C1A 112.0(5) . . ?
C25A B1A C1A 111.32(19) . . ?
C9A B1A C17A 112.6(5) . . ?
C25A B1A C17A 112.4(2) . . ?
C1A B1A C17A 104.8(2) . . ?
C25A B1A C9" 103.7(19) . . ?
C1A B1A C9" 116.0(10) . . ?
C17A B1A C9" 108.8(13) . . ?
C6A C1A C2A 115.4(2) . . ?
C6A C1A B1A 122.9(2) . . ?
C2A C1A B1A 121.5(2) . . ?
C3A C2A C1A 122.3(2) . . ?
C4A C3A C2A 120.7(3) . . ?
C4A C3A C7A 121.1(3) . . ?
C2A C3A C7A 118.1(2) . . ?
C3A C4A C5A 118.1(3) . . ?
C6A C5A C4A 121.1(3) . . ?
C6A C5A C8A 119.6(3) . . ?
C4A C5A C8A 119.3(3) . . ?
C5A C6A C1A 122.3(3) . . ?
F2' C7A F3' 107.7(6) . . ?
F3A C7A F1A 109.3(4) . . ?
F3A C7A F2A 104.5(4) . . ?
F1A C7A F2A 106.3(4) . . ?
F2' C7A F1' 103.7(5) . . ?
F3' C7A F1' 108.2(5) . . ?
F2' C7A C3A 115.3(5) . . ?
F3' C7A C3A 112.4(5) . . ?
F3A C7A C3A 113.5(3) . . ?
F1A C7A C3A 110.0(4) . . ?
F2A C7A C3A 112.9(3) . . ?
F1' C7A C3A 109.0(5) . . ?
F6' C8A F4' 113.8(5) . . ?
F5A C8A F4A 110.1(4) . . ?
F5A C8A F6A 106.0(4) . . ?
F4A C8A F6A 101.7(4) . . ?
F6' C8A F5' 104.3(6) . . ?
F4' C8A F5' 98.6(5) . . ?
F5A C8A C5A 114.3(4) . . ?
F6' C8A C5A 117.2(5) . . ?
F4' C8A C5A 112.8(4) . . ?
F4A C8A C5A 111.8(3) . . ?
F6A C8A C5A 112.1(3) . . ?
F5' C8A C5A 107.8(4) . . ?
C14A C9A C10A 115.8(3) . . ?
C14A C9A B1A 120.7(5) . . ?
C10A C9A B1A 123.4(4) . . ?
C11A C10A C9A 121.8(4) . . ?
C12A C11A C10A 121.1(3) . . ?
C12A C11A C15A 120.2(4) . . ?
C10A C11A C15A 118.7(4) . . ?
C11A C12A C13A 118.2(3) . . ?
C12A C13A C14A 120.3(4) . . ?
C12A C13A C16A 120.8(3) . . ?
C14A C13A C16A 118.9(4) . . ?
C13A C14A C9A 122.6(4) . . ?
F8A C15A F9A 107.9(5) . . ?
F8A C15A F7A 105.7(4) . . ?
F9A C15A F7A 105.6(4) . . ?
F8A C15A C11A 113.1(5) . . ?
F9A C15A C11A 114.4(5) . . ?
F7A C15A C11A 109.6(5) . . ?
F12A C16A F11A 106.0(5) . . ?
F12A C16A F10A 105.9(5) . . ?
F11A C16A F10A 105.3(5) . . ?
F12A C16A C13A 112.8(7) . . ?
F11A C16A C13A 113.0(7) . . ?
F10A C16A C13A 113.2(5) . . ?
C14" C9" C10" 115.9(5) . . ?
C14" C9" B1A 122.1(9) . . ?
C10" C9" B1A 121.5(9) . . ?
C11" C10" C9" 121.9(6) . . ?
C12" C11" C10" 120.8(5) . . ?
C12" C11" C15" 120.1(6) . . ?
C10" C11" C15" 118.5(6) . . ?
C11" C12" C13" 118.5(5) . . ?
C12" C13" C14" 120.3(5) . . ?
C12" C13" C16" 121.1(6) . . ?
C14" C13" C16" 118.5(6) . . ?
C13" C14" C9" 122.5(5) . . ?
F7A" C15" F8A" 106.3(9) . . ?
F7A" C15" F9A" 106.8(8) . . ?
F8A" C15" F9A" 106.3(8) . . ?
F7A" C15" C11" 113.6(9) . . ?
F8A" C15" C11" 109.4(12) . . ?
F9A" C15" C11" 114.0(13) . . ?
F10" C16" F11" 107.1(9) . . ?
F10" C16" F12" 107.6(10) . . ?
F11" C16" F12" 106.3(9) . . ?
F10" C16" C13" 110.7(10) . . ?
F11" C16" C13" 112.0(16) . . ?
F12" C16" C13" 112.8(17) . . ?
C18A C17A C22A 115.6(2) . . ?
C18A C17A B1A 124.3(2) . . ?
C22A C17A B1A 119.8(2) . . ?
C19A C18A C17A 122.1(2) . . ?
C20A C19A C18A 121.4(2) . . ?
C20A C19A C23A 119.5(3) . . ?
C18A C19A C23A 119.1(3) . . ?
C19A C20A C21A 117.9(2) . . ?
C22A C21A C20A 120.9(2) . . ?
C22A C21A C24A 120.2(2) . . ?
C20A C21A C24A 119.0(2) . . ?
C21A C22A C17A 122.0(2) . . ?
F14' C23A F15' 109.0(6) . . ?
F13A C23A F14A 108.8(6) . . ?
F13A C23A F15A 107.9(5) . . ?
F14A C23A F15A 103.2(5) . . ?
F14' C23A F13' 106.0(5) . . ?
F15' C23A F13' 103.1(5) . . ?
F15" C23A F14" 111.8(9) . . ?
F15" C23A F13" 110.4(8) . . ?
F14" C23A F13" 94.5(7) . . ?
F15" C23A C19A 118.4(6) . . ?
F13A C23A C19A 113.5(4) . . ?
F14' C23A C19A 114.4(4) . . ?
F15' C23A C19A 113.8(6) . . ?
F14A C23A C19A 112.2(5) . . ?
F15A C23A C19A 110.7(4) . . ?
F13' C23A C19A 109.6(4) . . ?
F14" C23A C19A 110.8(5) . . ?
F13" C23A C19A 108.3(4) . . ?
F18A C24A F17A 111.6(3) . . ?
F17' C24A F16' 108.8(4) . . ?
F18A C24A F16A 106.9(3) . . ?
F17A C24A F16A 103.4(3) . . ?
F17' C24A F18' 102.9(4) . . ?
F16' C24A F18' 99.7(4) . . ?
F18A C24A C21A 113.5(3) . . ?
F17' C24A C21A 115.5(4) . . ?
F17A C24A C21A 111.4(3) . . ?
F16' C24A C21A 116.1(3) . . ?
F16A C24A C21A 109.3(2) . . ?
F18' C24A C21A 111.8(3) . . ?
C30A C25A C26A 115.4(2) . . ?
C30A C25A B1A 119.3(2) . . ?
C26A C25A B1A 124.9(2) . . ?
C27A C26A C25A 122.2(2) . . ?
C28A C27A C26A 121.2(2) . . ?
C28A C27A C31A 118.1(2) . . ?
C26A C27A C31A 120.5(2) . . ?
C27A C28A C29A 117.5(2) . . ?
C30A C29A C28A 121.0(2) . . ?
C30A C29A C32A 118.5(2) . . ?
C28A C29A C32A 120.5(2) . . ?
C29A C30A C25A 122.6(2) . . ?
F19A C31A F20A 109.1(6) . . ?
F19' C31A F21' 109.2(6) . . ?
F19' C31A F20' 106.3(4) . . ?
F21' C31A F20' 104.1(5) . . ?
F19A C31A F21A 103.9(5) . . ?
F20A C31A F21A 105.2(4) . . ?
F19' C31A C27A 116.5(3) . . ?
F19A C31A C27A 116.2(6) . . ?
F20A C31A C27A 112.3(5) . . ?
F21' C31A C27A 110.3(6) . . ?
F20' C31A C27A 109.7(4) . . ?
F21A C31A C27A 109.2(3) . . ?
F22A C32A F23A 106.5(2) . . ?
F22A C32A F24A 106.5(2) . . ?
F23A C32A F24A 105.8(2) . . ?
F22A C32A C29A 113.3(2) . . ?
F23A C32A C29A 112.1(2) . . ?
F24A C32A C29A 112.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C3 106.1(3) . . . . ?
Na1 N1 C1 C3 -66.3(4) . . . . ?
C5 N1 C1 C4 -132.0(3) . . . . ?
Na1 N1 C1 C4 55.6(4) . . . . ?
C5 N1 C1 C2 -11.6(4) . . . . ?
Na1 N1 C1 C2 176.0(3) . . . . ?
C5 O1 C2 C1 -13.0(3) . . . . ?
N1 C1 C2 O1 14.9(3) . . . . ?
C3 C1 C2 O1 -99.6(3) . . . . ?
C4 C1 C2 O1 134.5(3) . . . . ?
C1 N1 C5 O1 3.8(4) . . . . ?
Na1 N1 C5 O1 178.5(2) . . . . ?
C1 N1 C5 C6 -174.5(3) . . . . ?
Na1 N1 C5 C6 0.2(4) . . . . ?
C2 O1 C5 N1 6.4(4) . . . . ?
C2 O1 C5 C6 -175.1(3) . . . . ?
C7 O2 C6 C5 78.1(4) . . . . ?
C7' O2 C6 C5 93.7(8) . . . . ?
Na1 O2 C6 C5 -39.1(3) . . . . ?
N1 C5 C6 O2 28.3(5) . . . . ?
O1 C5 C6 O2 -150.1(3) . . . . ?
C6 O2 C7 C8 -161.3(3) . . . . ?
Na1 O2 C7 C8 -43.2(4) . . . . ?
C9 O3 C8 C7 172.6(5) . . . . ?
Na1 O3 C8 C7 -54.4(6) . . . . ?
O2 C7 C8 O3 66.5(6) . . . . ?
C8 O3 C9 C10 174.9(6) . . . . ?
Na1 O3 C9 C10 43.9(7) . . . . ?
C11 O4 C10 C9 178.3(5) . . . . ?
Na1 O4 C10 C9 48.1(6) . . . . ?
O3 C9 C10 O4 -59.6(6) . . . . ?
C10 O4 C11 C12 -168.8(5) . . . . ?
Na1 O4 C11 C12 -38.8(6) . . . . ?
C13 O5 C12 C11 170.3(6) . . . . ?
Na1 O5 C12 C11 -55.5(5) . . . . ?
O4 C11 C12 O5 65.0(7) . . . . ?
C12 O5 C13 C14 90.4(8) . . . . ?
Na1 O5 C13 C14 -41.7(7) . . . . ?
O5 C13 C14 O6 62.4(8) . . . . ?
C15 O6 C14 C13 -168.2(5) . . . . ?
Na1 O6 C14 C13 -46.8(6) . . . . ?
C6 O2 C7' C8' -85.0(14) . . . . ?
Na1 O2 C7' C8' 50.0(13) . . . . ?
C9' O3' C8' C7' -179.8(19) . . . . ?
Na1 O3' C8' C7' 54.6(18) . . . . ?
O2 C7' C8' O3' -74(2) . . . . ?
C8' O3' C9' C10' -170(2) . . . . ?
Na1 O3' C9' C10' -49.0(19) . . . . ?
C11' O4' C10' C9' -174.1(17) . . . . ?
Na1 O4' C10' C9' -53(2) . . . . ?
O3' C9' C10' O4' 67(3) . . . . ?
C10' O4' C11' C12' 174.6(18) . . . . ?
Na1 O4' C11' C12' 55.3(18) . . . . ?
C13' O5' C12' C11' -154.7(14) . . . . ?
Na1 O5' C12' C11' 58.0(16) . . . . ?
O4' C11' C12' O5' -63.2(19) . . . . ?
C12' O5' C13' C14' -109.8(16) . . . . ?
Na1 O5' C13' C14' 44.5(12) . . . . ?
C12' O5' C13' Na1 -154.3(18) . . . . ?
C15 O6 C14' C13' -84.8(11) . . . . ?
Na1 O6 C14' C13' 56.3(10) . . . . ?
C15 O6 C14' Na1 -141.1(6) . . . . ?
O5' C13' C14' O6 -72.8(14) . . . . ?
Na1 C13' C14' O6 -42.0(8) . . . . ?
O5' C13' C14' Na1 -30.8(10) . . . . ?
C14' O6 C15 C16 106.1(7) . . . . ?
C14 O6 C15 C16 83.3(5) . . . . ?
Na1 O6 C15 C16 -31.8(4) . . . . ?
C18 N2 C16 O7 0.5(5) . . . . ?
Na1 N2 C16 O7 -165.7(3) . . . . ?
C18 N2 C16 C15 -179.7(4) . . . . ?
Na1 N2 C16 C15 14.1(5) . . . . ?
C17 O7 C16 N2 -4.2(5) . . . . ?
C17 O7 C16 C15 176.0(4) . . . . ?
O6 C15 C16 N2 11.5(6) . . . . ?
O6 C15 C16 O7 -168.6(4) . . . . ?
C16 O7 C17 C18 5.7(4) . . . . ?
C16 N2 C18 C20 -116.8(4) . . . . ?
Na1 N2 C18 C20 43.0(5) . . . . ?
C16 N2 C18 C19 122.6(4) . . . . ?
Na1 N2 C18 C19 -77.6(4) . . . . ?
C16 N2 C18 C17 3.1(4) . . . . ?
Na1 N2 C18 C17 162.9(3) . . . . ?
O7 C17 C18 N2 -5.4(4) . . . . ?
O7 C17 C18 C20 111.5(4) . . . . ?
O7 C17 C18 C19 -122.2(4) . . . . ?
C9A B1A C1A C6A -38.1(8) . . . . ?
C25A B1A C1A C6A -153.8(2) . . . . ?
C17A B1A C1A C6A 84.4(3) . . . . ?
C9" B1A C1A C6A -36(2) . . . . ?
C9A B1A C1A C2A 147.2(8) . . . . ?
C25A B1A C1A C2A 31.4(3) . . . . ?
C17A B1A C1A C2A -90.4(3) . . . . ?
C9" B1A C1A C2A 150(2) . . . . ?
C6A C1A C2A C3A 0.0(4) . . . . ?
B1A C1A C2A C3A 175.1(2) . . . . ?
C1A C2A C3A C4A 1.3(4) . . . . ?
C1A C2A C3A C7A -178.9(3) . . . . ?
C2A C3A C4A C5A -1.5(4) . . . . ?
C7A C3A C4A C5A 178.8(3) . . . . ?
C3A C4A C5A C6A 0.3(4) . . . . ?
C3A C4A C5A C8A 178.1(3) . . . . ?
C4A C5A C6A C1A 1.0(4) . . . . ?
C8A C5A C6A C1A -176.8(3) . . . . ?
C2A C1A C6A C5A -1.2(4) . . . . ?
B1A C1A C6A C5A -176.2(2) . . . . ?
C4A C3A C7A F2' -128.6(5) . . . . ?
C2A C3A C7A F2' 51.6(6) . . . . ?
C4A C3A C7A F3' 107.5(6) . . . . ?
C2A C3A C7A F3' -72.3(6) . . . . ?
C4A C3A C7A F3A 20.7(5) . . . . ?
C2A C3A C7A F3A -159.1(4) . . . . ?
C4A C3A C7A F1A -102.1(4) . . . . ?
C2A C3A C7A F1A 78.2(4) . . . . ?
C4A C3A C7A F2A 139.4(4) . . . . ?
C2A C3A C7A F2A -40.4(4) . . . . ?
C4A C3A C7A F1' -12.5(5) . . . . ?
C2A C3A C7A F1' 167.7(5) . . . . ?
C6A C5A C8A F5A 99.1(5) . . . . ?
C4A C5A C8A F5A -78.7(5) . . . . ?
C6A C5A C8A F6' -52.0(6) . . . . ?
C4A C5A C8A F6' 130.2(6) . . . . ?
C6A C5A C8A F4' 172.9(5) . . . . ?
C4A C5A C8A F4' -4.9(6) . . . . ?
C6A C5A C8A F4A -135.0(4) . . . . ?
C4A C5A C8A F4A 47.2(5) . . . . ?
C6A C5A C8A F6A -21.6(5) . . . . ?
C4A C5A C8A F6A 160.6(3) . . . . ?
C6A C5A C8A F5' 65.2(5) . . . . ?
C4A C5A C8A F5' -112.7(5) . . . . ?
C25A B1A C9A C14A -77.5(16) . . . . ?
C1A B1A C9A C14A 162.3(13) . . . . ?
C17A B1A C9A C14A 44.3(18) . . . . ?
C25A B1A C9A C10A 98.4(17) . . . . ?
C1A B1A C9A C10A -22(2) . . . . ?
C17A B1A C9A C10A -139.8(14) . . . . ?
C14A C9A C10A C11A -2(2) . . . . ?
B1A C9A C10A C11A -178.5(13) . . . . ?
C9A C10A C11A C12A 0.0(19) . . . . ?
C9A C10A C11A C15A -178.2(14) . . . . ?
C10A C11A C12A C13A 1.6(15) . . . . ?
C15A C11A C12A C13A 179.8(10) . . . . ?
C11A C12A C13A C14A -0.6(17) . . . . ?
C11A C12A C13A C16A -179.3(10) . . . . ?
C12A C13A C14A C9A -2(2) . . . . ?
C16A C13A C14A C9A 176.7(14) . . . . ?
C10A C9A C14A C13A 3(2) . . . . ?
B1A C9A C14A C13A 179.6(15) . . . . ?
C12A C11A C15A F8A -123.0(8) . . . . ?
C10A C11A C15A F8A 55.2(10) . . . . ?
C12A C11A C15A F9A 1.1(11) . . . . ?
C10A C11A C15A F9A 179.3(9) . . . . ?
C12A C11A C15A F7A 119.4(9) . . . . ?
C10A C11A C15A F7A -62.4(10) . . . . ?
C12A C13A C16A F12A -139.4(10) . . . . ?
C14A C13A C16A F12A 41.8(13) . . . . ?
C12A C13A C16A F11A 100.4(11) . . . . ?
C14A C13A C16A F11A -78.3(12) . . . . ?
C12A C13A C16A F10A -19.2(13) . . . . ?
C14A C13A C16A F10A 162.0(11) . . . . ?
C25A B1A C9" C14" -79(4) . . . . ?
C1A B1A C9" C14" 159(3) . . . . ?
C17A B1A C9" C14" 41(4) . . . . ?
C25A B1A C9" C10" 93(4) . . . . ?
C1A B1A C9" C10" -29(5) . . . . ?
C17A B1A C9" C10" -147(4) . . . . ?
C14" C9" C10" C11" -5(6) . . . . ?
B1A C9" C10" C11" -178(3) . . . . ?
C9" C10" C11" C12" 4(5) . . . . ?
C9" C10" C11" C15" 174(3) . . . . ?
C10" C11" C12" C13" 0(4) . . . . ?
C15" C11" C12" C13" -170(2) . . . . ?
C11" C12" C13" C14" -2(4) . . . . ?
C11" C12" C13" C16" -178(3) . . . . ?
C12" C13" C14" C9" 0(5) . . . . ?
C16" C13" C14" C9" 176(4) . . . . ?
C10" C9" C14" C13" 4(6) . . . . ?
B1A C9" C14" C13" 176(4) . . . . ?
C12" C11" C15" F7A" -163(2) . . . . ?
C10" C11" C15" F7A" 26(3) . . . . ?
C12" C11" C15" F8A" -45(3) . . . . ?
C10" C11" C15" F8A" 145(2) . . . . ?
C12" C11" C15" F9A" 74(2) . . . . ?
C10" C11" C15" F9A" -97(2) . . . . ?
C12" C13" C16" F10" -10(3) . . . . ?
C14" C13" C16" F10" 174(3) . . . . ?
C12" C13" C16" F11" 110(3) . . . . ?
C14" C13" C16" F11" -66(3) . . . . ?
C12" C13" C16" F12" -130(3) . . . . ?
C14" C13" C16" F12" 54(3) . . . . ?
C9A B1A C17A C18A 16.6(8) . . . . ?
C25A B1A C17A C18A 133.5(3) . . . . ?
C1A B1A C17A C18A -105.5(3) . . . . ?
C9" B1A C17A C18A 19.2(17) . . . . ?
C9A B1A C17A C22A -168.9(8) . . . . ?
C25A B1A C17A C22A -52.1(3) . . . . ?
C1A B1A C17A C22A 69.0(3) . . . . ?
C9" B1A C17A C22A -166.3(17) . . . . ?
C22A C17A C18A C19A 2.6(4) . . . . ?
B1A C17A C18A C19A 177.4(3) . . . . ?
C17A C18A C19A C20A -2.5(5) . . . . ?
C17A C18A C19A C23A 177.7(3) . . . . ?
C18A C19A C20A C21A 0.3(5) . . . . ?
C23A C19A C20A C21A -179.9(3) . . . . ?
C19A C20A C21A C22A 1.6(4) . . . . ?
C19A C20A C21A C24A -177.9(3) . . . . ?
C20A C21A C22A C17A -1.3(4) . . . . ?
C24A C21A C22A C17A 178.2(2) . . . . ?
C18A C17A C22A C21A -0.8(4) . . . . ?
B1A C17A C22A C21A -175.7(2) . . . . ?
C20A C19A C23A F15" 78.9(11) . . . . ?
C18A C19A C23A F15" -101.3(11) . . . . ?
C20A C19A C23A F13A -92.1(6) . . . . ?
C18A C19A C23A F13A 87.8(6) . . . . ?
C20A C19A C23A F14' -3.6(7) . . . . ?
C18A C19A C23A F14' 176.2(6) . . . . ?
C20A C19A C23A F15' 122.6(6) . . . . ?
C18A C19A C23A F15' -57.6(6) . . . . ?
C20A C19A C23A F14A 144.2(5) . . . . ?
C18A C19A C23A F14A -36.0(6) . . . . ?
C20A C19A C23A F15A 29.5(5) . . . . ?
C18A C19A C23A F15A -150.7(5) . . . . ?
C20A C19A C23A F13' -122.5(5) . . . . ?
C18A C19A C23A F13' 57.3(5) . . . . ?
C20A C19A C23A F14" -150.0(7) . . . . ?
C18A C19A C23A F14" 29.8(8) . . . . ?
C20A C19A C23A F13" -47.7(6) . . . . ?
C18A C19A C23A F13" 132.1(6) . . . . ?
C22A C21A C24A F18A 73.6(4) . . . . ?
C20A C21A C24A F18A -106.9(4) . . . . ?
C22A C21A C24A F17' -123.6(4) . . . . ?
C20A C21A C24A F17' 55.9(5) . . . . ?
C22A C21A C24A F17A -159.4(3) . . . . ?
C20A C21A C24A F17A 20.1(4) . . . . ?
C22A C21A C24A F16' 5.6(5) . . . . ?
C20A C21A C24A F16' -174.9(4) . . . . ?
C22A C21A C24A F16A -45.7(4) . . . . ?
C20A C21A C24A F16A 133.8(3) . . . . ?
C22A C21A C24A F18' 119.1(4) . . . . ?
C20A C21A C24A F18' -61.4(4) . . . . ?
C9A B1A C25A C30A -73.0(4) . . . . ?
C1A B1A C25A C30A 47.7(3) . . . . ?
C17A B1A C25A C30A 165.0(2) . . . . ?
C9" B1A C25A C30A -77.7(7) . . . . ?
C9A B1A C25A C26A 99.3(4) . . . . ?
C1A B1A C25A C26A -140.0(2) . . . . ?
C17A B1A C25A C26A -22.7(3) . . . . ?
C9" B1A C25A C26A 94.6(7) . . . . ?
C30A C25A C26A C27A -0.1(4) . . . . ?
B1A C25A C26A C27A -172.7(2) . . . . ?
C25A C26A C27A C28A -0.3(4) . . . . ?
C25A C26A C27A C31A 175.3(2) . . . . ?
C26A C27A C28A C29A 0.4(4) . . . . ?
C31A C27A C28A C29A -175.2(2) . . . . ?
C27A C28A C29A C30A -0.2(4) . . . . ?
C27A C28A C29A C32A 179.4(2) . . . . ?
C28A C29A C30A C25A -0.2(4) . . . . ?
C32A C29A C30A C25A -179.8(2) . . . . ?
C26A C25A C30A C29A 0.4(4) . . . . ?
B1A C25A C30A C29A 173.4(2) . . . . ?
C28A C27A C31A F19' -26.4(4) . . . . ?
C26A C27A C31A F19' 157.9(3) . . . . ?
C28A C27A C31A F19A -168.4(5) . . . . ?
C26A C27A C31A F19A 15.9(6) . . . . ?
C28A C27A C31A F20A 65.0(5) . . . . ?
C26A C27A C31A F20A -110.7(4) . . . . ?
C28A C27A C31A F21' -151.5(5) . . . . ?
C26A C27A C31A F21' 32.8(5) . . . . ?
C28A C27A C31A F20' 94.4(4) . . . . ?
C26A C27A C31A F20' -81.3(4) . . . . ?
C28A C27A C31A F21A -51.3(4) . . . . ?
C26A C27A C31A F21A 133.0(3) . . . . ?
C30A C29A C32A F22A 170.9(2) . . . . ?
C28A C29A C32A F22A -8.8(4) . . . . ?
C30A C29A C32A F23A -68.6(3) . . . . ?
C28A C29A C32A F23A 111.7(3) . . . . ?
C30A C29A C32A F24A 50.2(3) . . . . ?
C28A C29A C32A F24A -129.4(3) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_mo_EI_0m
_database_code_depnum_ccdc_archive 'CCDC 1900984'
loop_
_audit_author_name
_audit_author_address
'J. Benet-Buchholz'
;Institute of Chemical Research of Catalonia 
Spain
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EI_0
_chemical_name_common            '[Cu(NaPF6.L1)]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H82 Cl0 Cu2 F24 N4 Na2 O15 P4'
_chemical_formula_weight         1660.07
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5906(5)
_cell_length_b                   25.0689(13)
_cell_length_c                   12.4435(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.9669(17)
_cell_angle_gamma                90
_cell_volume                     3299.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      29.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             1700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            33599
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         30.191
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8553
_reflns_number_gt                6703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+3.6348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8553
_refine_ls_number_parameters     526
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.054
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46342(3) 0.20343(2) 0.56162(2) 0.01497(7) Uani 1 1 d . . . . .
Na1 Na 0.51447(9) 0.12217(3) 0.33123(7) 0.01771(19) Uani 1 1 d . . . . .
N1 N 0.51603(18) 0.15342(7) 0.66578(15) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.41327(18) 0.26061(7) 0.47195(15) 0.0159(4) Uani 1 1 d . . . . .
O1 O 0.64967(16) 0.09719(6) 0.75307(12) 0.0188(3) Uani 1 1 d . . . . .
O2 O 0.67598(15) 0.16069(6) 0.49726(12) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.72936(16) 0.11150(7) 0.29543(13) 0.0222(4) Uani 1 1 d . . . . .
O4 O 0.54261(17) 0.05392(7) 0.19021(14) 0.0239(4) Uani 1 1 d . . . . .
O5 O 0.32226(17) 0.09367(7) 0.24814(13) 0.0232(4) Uani 1 1 d . . . . .
O6 O 0.31483(15) 0.16619(6) 0.40650(12) 0.0166(3) Uani 1 1 d . . . . .
O7 O 0.29565(16) 0.30561(6) 0.34800(13) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.4490(2) 0.13919(9) 0.76498(17) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.5397(3) 0.09745(11) 0.8175(2) 0.0278(6) Uani 1 1 d . . . . .
H2A H 0.5636 0.1075 0.8928 0.033 Uiso 1 1 calc R U . . .
H2B H 0.4995 0.0618 0.8172 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6212(2) 0.12883(9) 0.66926(17) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.7211(2) 0.13134(9) 0.58927(18) 0.0179(5) Uani 1 1 d . . . . .
H4A H 0.7976 0.1488 0.6221 0.022 Uiso 1 1 calc R U . . .
H4B H 0.7443 0.0948 0.5676 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7763(2) 0.17598(11) 0.4306(2) 0.0247(5) Uani 1 1 d . . . . .
H5A H 0.8460 0.1918 0.4762 0.030 Uiso 1 1 calc R U . . .
H5B H 0.7450 0.2036 0.3790 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8264(2) 0.12950(13) 0.3692(2) 0.0306(6) Uani 1 1 d . . . . .
H6A H 0.9011 0.1406 0.3301 0.037 Uiso 1 1 calc R U . . .
H6B H 0.8523 0.1004 0.4195 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7582(3) 0.06236(10) 0.2428(2) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.7516 0.0321 0.2933 0.034 Uiso 1 1 calc R U . . .
H7B H 0.8454 0.0634 0.2178 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6655(3) 0.05586(10) 0.1496(2) 0.0271(6) Uani 1 1 d . . . . .
H8A H 0.6719 0.0862 0.0993 0.032 Uiso 1 1 calc R U . . .
H8B H 0.6829 0.0225 0.1104 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4441(3) 0.06064(11) 0.1101(2) 0.0295(6) Uani 1 1 d . . . . .
H9A H 0.4503 0.0331 0.0535 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4503 0.0962 0.0762 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3208(3) 0.05546(10) 0.1629(2) 0.0282(6) Uani 1 1 d . . . . .
H10A H 0.2494 0.0626 0.1104 0.034 Uiso 1 1 calc R U . . .
H10B H 0.3112 0.0190 0.1919 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2044(2) 0.09860(10) 0.2960(2) 0.0257(5) Uani 1 1 d . . . . .
H11A H 0.1635 0.0632 0.3008 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1476 0.1224 0.2523 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2295(2) 0.12167(9) 0.4072(2) 0.0222(5) Uani 1 1 d . . . . .
H12A H 0.1485 0.1334 0.4359 0.027 Uiso 1 1 calc R U . . .
H12B H 0.2658 0.0937 0.4556 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2616(2) 0.21147(8) 0.35187(18) 0.0161(4) Uani 1 1 d . . . . .
H13A H 0.1702 0.2141 0.3641 0.019 Uiso 1 1 calc R U . . .
H13B H 0.2722 0.2084 0.2735 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3294(2) 0.25978(9) 0.39550(18) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.3738(3) 0.34647(10) 0.4019(2) 0.0283(6) Uani 1 1 d . . . . .
H15A H 0.3204 0.3731 0.4367 0.034 Uiso 1 1 calc R U . . .
H15B H 0.4261 0.3650 0.3498 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4581(2) 0.31665(9) 0.48671(19) 0.0170(5) Uani 1 1 d . . . . .
C17 C 0.3204(3) 0.11611(11) 0.7334(2) 0.0290(6) Uani 1 1 d . . . . .
H17A H 0.2799 0.1038 0.7980 0.043 Uiso 1 1 calc R U . . .
H17B H 0.3302 0.0860 0.6844 0.043 Uiso 1 1 calc R U . . .
H17C H 0.2677 0.1436 0.6974 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4388(3) 0.18906(10) 0.83398(19) 0.0231(5) Uani 1 1 d . . . . .
H18A H 0.3946 0.1803 0.8990 0.035 Uiso 1 1 calc R U . . .
H18B H 0.3914 0.2166 0.7930 0.035 Uiso 1 1 calc R U . . .
H18C H 0.5237 0.2023 0.8543 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5971(2) 0.31937(10) 0.4645(2) 0.0267(6) Uani 1 1 d . . . . .
H19A H 0.6258 0.3565 0.4694 0.040 Uiso 1 1 calc R U . . .
H19B H 0.6098 0.3057 0.3921 0.040 Uiso 1 1 calc R U . . .
H19C H 0.6456 0.2977 0.5176 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4343(3) 0.33444(10) 0.60089(19) 0.0231(5) Uani 1 1 d . . . . .
H20A H 0.4603 0.3717 0.6104 0.035 Uiso 1 1 calc R U . . .
H20B H 0.4833 0.3120 0.6523 0.035 Uiso 1 1 calc R U . . .
H20C H 0.3441 0.3310 0.6134 0.035 Uiso 1 1 calc R U . . .
P1A P 0.54703(6) 0.23843(2) 0.13996(5) 0.01551(12) Uani 1 1 d D . . . .
F1A F 0.50160(16) 0.29134(6) 0.19761(12) 0.0336(4) Uani 1 1 d D . . . .
F2A F 0.52427(14) 0.20493(6) 0.24869(11) 0.0273(3) Uani 1 1 d D . . . .
F3A F 0.59195(15) 0.18529(6) 0.08304(12) 0.0308(4) Uani 1 1 d D . . . .
F4A F 0.56830(15) 0.27164(6) 0.03277(11) 0.0299(4) Uani 1 1 d D . . . .
F5A F 0.68861(13) 0.24968(6) 0.18291(12) 0.0283(3) Uani 1 1 d D . . . .
F6A F 0.40481(13) 0.22647(7) 0.09937(12) 0.0320(4) Uani 1 1 d D . . . .
P1B P 0.5000 0.0000 0.5000 0.01386(16) Uani 1 2 d DS U P . .
F1B F 0.50850(15) 0.06233(5) 0.46917(11) 0.0272(3) Uani 1 1 d D U . . .
F2B F 0.3570(4) 0.00442(17) 0.5294(4) 0.0346(11) Uani 0.55 1 d D U P A 1
F3B F 0.5446(5) 0.01348(19) 0.6209(3) 0.0334(11) Uani 0.55 1 d D U P A 1
F2B' F 0.5980(7) 0.0076(4) 0.5979(6) 0.033(3) Uani 0.3 1 d D U P A 2
F3B' F 0.3871(7) 0.0151(4) 0.5742(7) 0.038(2) Uani 0.3 1 d D U P A 2
F2B" F 0.3645(9) -0.0017(5) 0.4376(11) 0.026(3) Uani 0.15 1 d D U P A 3
F3B" F 0.4335(14) 0.0189(5) 0.6069(7) 0.029(3) Uani 0.15 1 d D U P A 3
P1C P 0.4922(3) 0.49800(11) 0.47953(12) 0.0157(4) Uani 0.5 1 d D U P B -1
F1C F 0.4729(5) 0.53011(19) 0.3685(3) 0.0262(10) Uani 0.5 1 d D U P B -1
F2C F 0.6207(4) 0.5305(2) 0.5081(3) 0.0303(11) Uani 0.5 1 d D U P B -1
F3C F 0.5114(5) 0.46576(19) 0.5899(3) 0.0280(10) Uani 0.5 1 d D U P B -1
F4C F 0.3659(5) 0.4657(2) 0.4495(4) 0.0358(12) Uani 0.5 1 d D U P B -1
F5C F 0.4135(5) 0.5424(2) 0.5381(3) 0.0347(12) Uani 0.5 1 d D U P B -1
F6C F 0.5727(5) 0.4539(2) 0.4212(3) 0.0384(12) Uani 0.5 1 d D U P B -1
O1S O 0.4892(4) 0.50516(18) 0.0314(3) 0.0258(9) Uani 0.5 1 d D U P C -1
C1S C 0.5401(6) 0.4576(2) 0.0843(5) 0.0276(12) Uani 0.5 1 d D U P C -1
H1SA H 0.6336 0.4594 0.0888 0.033 Uiso 0.5 1 calc R U P C -1
H1SB H 0.5146 0.4257 0.0417 0.033 Uiso 0.5 1 calc R U P C -1
C2S C 0.4924(6) 0.4530(2) 0.1955(4) 0.0345(13) Uani 0.5 1 d D U P C -1
H2SA H 0.5225 0.4195 0.2283 0.052 Uiso 0.5 1 calc R U P C -1
H2SB H 0.3997 0.4533 0.1912 0.052 Uiso 0.5 1 calc R U P C -1
H2SC H 0.5237 0.4831 0.2394 0.052 Uiso 0.5 1 calc R U P C -1
C3S C 0.5292(6) 0.5102(3) -0.0765(4) 0.0285(14) Uani 0.5 1 d D U P C -1
H3SA H 0.5061 0.4776 -0.1177 0.034 Uiso 0.5 1 calc R U P C -1
H3SB H 0.6223 0.5141 -0.0751 0.034 Uiso 0.5 1 calc R U P C -1
C4S C 0.4670(7) 0.5588(3) -0.1320(5) 0.0387(16) Uani 0.5 1 d D U P C -1
H4SA H 0.4871 0.5592 -0.2080 0.058 Uiso 0.5 1 calc R U P C -1
H4SB H 0.4990 0.5915 -0.0969 0.058 Uiso 0.5 1 calc R U P C -1
H4SC H 0.3752 0.5568 -0.1265 0.058 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.8674(18) . ?
Cu1 N2 1.8764(18) . ?
Cu1 Na1 3.5807(9) . ?
Na1 F1B 2.2828(16) . ?
Na1 F2A 2.3198(16) . ?
Na1 O5 2.3464(19) . ?
Na1 O3 2.3567(19) . ?
Na1 O4 2.4798(19) . ?
Na1 O6 2.6020(18) . ?
Na1 O2 2.7857(18) . ?
N1 C3 1.272(3) . ?
N1 C1 1.498(3) . ?
N2 C14 1.268(3) . ?
N2 C16 1.491(3) . ?
O1 C3 1.332(3) . ?
O1 C2 1.448(3) . ?
O2 C4 1.423(3) . ?
O2 C5 1.434(3) . ?
O3 C6 1.416(3) . ?
O3 C7 1.435(3) . ?
O4 C9 1.416(3) . ?
O4 C8 1.421(3) . ?
O5 C11 1.416(3) . ?
O5 C10 1.428(3) . ?
O6 C13 1.424(3) . ?
O6 C12 1.437(3) . ?
O7 C14 1.332(3) . ?
O7 C15 1.458(3) . ?
C1 C17 1.513(3) . ?
C1 C18 1.524(3) . ?
C1 C2 1.543(3) . ?
C3 C4 1.491(3) . ?
C5 C6 1.505(4) . ?
C7 C8 1.489(4) . ?
C9 C10 1.498(4) . ?
C11 C12 1.510(3) . ?
C13 C14 1.495(3) . ?
C15 C16 1.540(3) . ?
C16 C19 1.513(3) . ?
C16 C20 1.523(3) . ?
P1A F5A 1.5907(15) . ?
P1A F6A 1.5922(15) . ?
P1A F3A 1.5929(15) . ?
P1A F1A 1.5942(15) . ?
P1A F4A 1.5982(14) . ?
P1A F2A 1.6209(14) . ?
P1B F2B' 1.570(6) . ?
P1B F2B' 1.570(6) 3_656 ?
P1B F2B 1.580(4) . ?
P1B F2B 1.580(4) 3_656 ?
P1B F3B 1.590(4) . ?
P1B F3B 1.590(4) 3_656 ?
P1B F3B' 1.593(6) 3_656 ?
P1B F3B' 1.593(6) . ?
P1B F2B" 1.597(7) . ?
P1B F2B" 1.597(7) 3_656 ?
P1B F3B" 1.608(8) . ?
P1B F3B" 1.608(8) 3_656 ?
P1C F5C 1.591(4) . ?
P1C F4C 1.591(4) . ?
P1C F6C 1.593(4) . ?
P1C F3C 1.598(3) . ?
P1C F1C 1.603(3) . ?
P1C F2C 1.610(3) . ?
O1S C3S 1.434(6) . ?
O1S C1S 1.452(6) . ?
C1S C2S 1.501(6) . ?
C3S C4S 1.532(7) . ?

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 N2 172.19(8) . . ?
N1 Cu1 Na1 97.00(6) . . ?
N2 Cu1 Na1 90.48(6) . . ?
F1B Na1 F2A 157.55(7) . . ?
F1B Na1 O5 94.25(7) . . ?
F2A Na1 O5 97.75(7) . . ?
F1B Na1 O3 97.59(7) . . ?
F2A Na1 O3 87.25(6) . . ?
O5 Na1 O3 134.94(7) . . ?
F1B Na1 O4 95.04(6) . . ?
F2A Na1 O4 107.09(6) . . ?
O5 Na1 O4 67.13(6) . . ?
O3 Na1 O4 68.61(6) . . ?
F1B Na1 O6 87.33(6) . . ?
F2A Na1 O6 80.56(6) . . ?
O5 Na1 O6 65.49(6) . . ?
O3 Na1 O6 157.94(7) . . ?
O4 Na1 O6 132.61(7) . . ?
F1B Na1 O2 73.14(5) . . ?
F2A Na1 O2 88.77(6) . . ?
O5 Na1 O2 156.59(6) . . ?
O3 Na1 O2 67.52(6) . . ?
O4 Na1 O2 132.24(6) . . ?
O6 Na1 O2 93.74(5) . . ?
F1B Na1 Cu1 76.15(4) . . ?
F2A Na1 Cu1 81.82(4) . . ?
O5 Na1 Cu1 111.25(5) . . ?
O3 Na1 Cu1 113.78(5) . . ?
O4 Na1 Cu1 171.01(5) . . ?
O6 Na1 Cu1 46.48(4) . . ?
O2 Na1 Cu1 47.27(4) . . ?
C3 N1 C1 107.93(18) . . ?
C3 N1 Cu1 125.32(16) . . ?
C1 N1 Cu1 126.49(15) . . ?
C14 N2 C16 108.32(18) . . ?
C14 N2 Cu1 126.84(16) . . ?
C16 N2 Cu1 124.60(15) . . ?
C3 O1 C2 105.99(18) . . ?
C4 O2 C5 112.06(18) . . ?
C4 O2 Na1 125.83(13) . . ?
C5 O2 Na1 96.24(12) . . ?
C6 O3 C7 113.86(19) . . ?
C6 O3 Na1 121.14(14) . . ?
C7 O3 Na1 114.45(15) . . ?
C9 O4 C8 113.64(19) . . ?
C9 O4 Na1 107.77(14) . . ?
C8 O4 Na1 111.95(14) . . ?
C11 O5 C10 113.25(19) . . ?
C11 O5 Na1 123.47(14) . . ?
C10 O5 Na1 120.48(15) . . ?
C13 O6 C12 112.86(17) . . ?
C13 O6 Na1 118.35(13) . . ?
C12 O6 Na1 101.31(13) . . ?
C14 O7 C15 105.59(17) . . ?
N1 C1 C17 109.61(18) . . ?
N1 C1 C18 108.63(18) . . ?
C17 C1 C18 111.7(2) . . ?
N1 C1 C2 101.53(18) . . ?
C17 C1 C2 112.5(2) . . ?
C18 C1 C2 112.2(2) . . ?
O1 C2 C1 105.61(18) . . ?
N1 C3 O1 118.5(2) . . ?
N1 C3 C4 127.4(2) . . ?
O1 C3 C4 114.10(19) . . ?
O2 C4 C3 109.79(18) . . ?
O2 C5 C6 112.2(2) . . ?
O3 C6 C5 108.2(2) . . ?
O3 C7 C8 107.57(19) . . ?
O4 C8 C7 107.8(2) . . ?
O4 C9 C10 107.9(2) . . ?
O5 C10 C9 106.9(2) . . ?
O5 C11 C12 107.6(2) . . ?
O6 C12 C11 111.9(2) . . ?
O6 C13 C14 107.57(17) . . ?
N2 C14 O7 118.7(2) . . ?
N2 C14 C13 126.2(2) . . ?
O7 C14 C13 115.13(19) . . ?
O7 C15 C16 105.63(18) . . ?
N2 C16 C19 109.07(18) . . ?
N2 C16 C20 108.89(19) . . ?
C19 C16 C20 111.5(2) . . ?
N2 C16 C15 101.71(18) . . ?
C19 C16 C15 112.8(2) . . ?
C20 C16 C15 112.3(2) . . ?
F5A P1A F6A 178.73(9) . . ?
F5A P1A F3A 89.98(8) . . ?
F6A P1A F3A 90.05(9) . . ?
F5A P1A F1A 90.14(9) . . ?
F6A P1A F1A 89.82(9) . . ?
F3A P1A F1A 179.57(10) . . ?
F5A P1A F4A 90.97(8) . . ?
F6A P1A F4A 90.30(8) . . ?
F3A P1A F4A 90.36(8) . . ?
F1A P1A F4A 90.06(8) . . ?
F5A P1A F2A 89.41(8) . . ?
F6A P1A F2A 89.32(8) . . ?
F3A P1A F2A 89.92(8) . . ?
F1A P1A F2A 89.66(8) . . ?
F4A P1A F2A 179.53(9) . . ?
P1A F2A Na1 147.66(9) . . ?
F2B' P1B F2B' 180.0 . 3_656 ?
F2B P1B F2B 180.0 . 3_656 ?
F2B P1B F3B 90.4(2) . . ?
F2B P1B F3B 89.6(2) 3_656 . ?
F2B P1B F3B 89.6(2) . 3_656 ?
F2B P1B F3B 90.4(2) 3_656 3_656 ?
F3B P1B F3B 180.0 . 3_656 ?
F2B' P1B F3B' 89.6(3) . 3_656 ?
F2B' P1B F3B' 90.4(3) 3_656 3_656 ?
F2B' P1B F3B' 90.4(3) . . ?
F2B' P1B F3B' 89.6(3) 3_656 . ?
F3B' P1B F3B' 180.0 3_656 . ?
F2B" P1B F2B" 180.0 . 3_656 ?
F2B" P1B F3B" 89.4(5) . . ?
F2B" P1B F3B" 90.6(5) 3_656 . ?
F2B" P1B F3B" 90.6(5) . 3_656 ?
F2B" P1B F3B" 89.4(5) 3_656 3_656 ?
F3B" P1B F3B" 180.0 . 3_656 ?
P1B F1B Na1 145.05(9) . . ?
F5C P1C F4C 90.5(3) . . ?
F5C P1C F6C 179.3(4) . . ?
F4C P1C F6C 90.2(3) . . ?
F5C P1C F3C 90.4(3) . . ?
F4C P1C F3C 90.7(3) . . ?
F6C P1C F3C 89.6(3) . . ?
F5C P1C F1C 89.8(3) . . ?
F4C P1C F1C 89.1(3) . . ?
F6C P1C F1C 90.1(3) . . ?
F3C P1C F1C 179.7(3) . . ?
F5C P1C F2C 90.1(3) . . ?
F4C P1C F2C 179.1(3) . . ?
F6C P1C F2C 89.2(3) . . ?
F3C P1C F2C 89.9(2) . . ?
F1C P1C F2C 90.3(2) . . ?
C3S O1S C1S 112.1(4) . . ?
O1S C1S C2S 110.3(4) . . ?
O1S C3S C4S 110.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 Cu1 N1 C3 53.02(19) . . . . ?
Na1 Cu1 N1 C1 -133.50(17) . . . . ?
Na1 Cu1 N2 C14 52.6(2) . . . . ?
Na1 Cu1 N2 C16 -133.78(17) . . . . ?
C3 N1 C1 C17 -123.6(2) . . . . ?
Cu1 N1 C1 C17 62.0(2) . . . . ?
C3 N1 C1 C18 114.1(2) . . . . ?
Cu1 N1 C1 C18 -60.3(2) . . . . ?
C3 N1 C1 C2 -4.4(2) . . . . ?
Cu1 N1 C1 C2 -178.78(16) . . . . ?
C3 O1 C2 C1 -6.3(2) . . . . ?
N1 C1 C2 O1 6.4(2) . . . . ?
C17 C1 C2 O1 123.5(2) . . . . ?
C18 C1 C2 O1 -109.5(2) . . . . ?
C1 N1 C3 O1 0.6(3) . . . . ?
Cu1 N1 C3 O1 175.04(15) . . . . ?
C1 N1 C3 C4 -178.8(2) . . . . ?
Cu1 N1 C3 C4 -4.3(3) . . . . ?
C2 O1 C3 N1 3.9(3) . . . . ?
C2 O1 C3 C4 -176.7(2) . . . . ?
C5 O2 C4 C3 165.20(19) . . . . ?
Na1 O2 C4 C3 -78.9(2) . . . . ?
N1 C3 C4 O2 -7.6(3) . . . . ?
O1 C3 C4 O2 173.00(18) . . . . ?
C4 O2 C5 C6 73.3(2) . . . . ?
Na1 O2 C5 C6 -59.52(19) . . . . ?
C7 O3 C6 C5 -171.2(2) . . . . ?
Na1 O3 C6 C5 -28.5(3) . . . . ?
O2 C5 C6 O3 65.6(3) . . . . ?
C6 O3 C7 C8 -165.7(2) . . . . ?
Na1 O3 C7 C8 49.0(2) . . . . ?
C9 O4 C8 C7 165.7(2) . . . . ?
Na1 O4 C8 C7 43.3(2) . . . . ?
O3 C7 C8 O4 -60.6(2) . . . . ?
C8 O4 C9 C10 177.66(19) . . . . ?
Na1 O4 C9 C10 -57.7(2) . . . . ?
C11 O5 C10 C9 171.7(2) . . . . ?
Na1 O5 C10 C9 -26.6(3) . . . . ?
O4 C9 C10 O5 55.8(3) . . . . ?
C10 O5 C11 C12 158.0(2) . . . . ?
Na1 O5 C11 C12 -3.0(3) . . . . ?
C13 O6 C12 C11 67.8(2) . . . . ?
Na1 O6 C12 C11 -59.8(2) . . . . ?
O5 C11 C12 O6 45.8(3) . . . . ?
C12 O6 C13 C14 155.60(18) . . . . ?
Na1 O6 C13 C14 -86.40(18) . . . . ?
C16 N2 C14 O7 -2.1(3) . . . . ?
Cu1 N2 C14 O7 172.40(15) . . . . ?
C16 N2 C14 C13 178.3(2) . . . . ?
Cu1 N2 C14 C13 -7.3(3) . . . . ?
C15 O7 C14 N2 1.0(3) . . . . ?
C15 O7 C14 C13 -179.3(2) . . . . ?
O6 C13 C14 N2 -4.1(3) . . . . ?
O6 C13 C14 O7 176.23(18) . . . . ?
C14 O7 C15 C16 0.5(3) . . . . ?
C14 N2 C16 C19 -117.3(2) . . . . ?
Cu1 N2 C16 C19 68.1(2) . . . . ?
C14 N2 C16 C20 120.8(2) . . . . ?
Cu1 N2 C16 C20 -53.8(2) . . . . ?
C14 N2 C16 C15 2.1(2) . . . . ?
Cu1 N2 C16 C15 -172.52(16) . . . . ?
O7 C15 C16 N2 -1.5(2) . . . . ?
O7 C15 C16 C19 115.2(2) . . . . ?
O7 C15 C16 C20 -117.8(2) . . . . ?
F5A P1A F2A Na1 -98.76(17) . . . . ?
F6A P1A F2A Na1 81.26(18) . . . . ?
F3A P1A F2A Na1 -8.79(18) . . . . ?
F1A P1A F2A Na1 171.09(17) . . . . ?
F2B' P1B F1B Na1 140.3(4) . . . . ?
F2B' P1B F1B Na1 -39.7(4) 3_656 . . . ?
F2B P1B F1B Na1 -105.1(2) . . . . ?
F2B P1B F1B Na1 74.9(2) 3_656 . . . ?
F3B P1B F1B Na1 164.5(2) . . . . ?
F3B P1B F1B Na1 -15.5(2) 3_656 . . . ?
F3B' P1B F1B Na1 50.7(4) 3_656 . . . ?
F3B' P1B F1B Na1 -129.3(4) . . . . ?
F2B" P1B F1B Na1 -62.5(6) . . . . ?
F2B" P1B F1B Na1 117.5(6) 3_656 . . . ?
F3B" P1B F1B Na1 -152.0(6) . . . . ?
F3B" P1B F1B Na1 28.0(6) 3_656 . . . ?
C3S O1S C1S C2S -178.1(5) . . . . ?
C1S O1S C3S C4S 176.4(6) . . . . ?

_refine_diff_density_max         0.909
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_mo_EI200_0m
_database_code_depnum_ccdc_archive 'CCDC 1900985'
loop_
_audit_author_name
_audit_author_address
'J. Benet-Buchholz'
;Institute of Chemical Research of Catalonia 
Spain
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EI200
_chemical_name_common            '[Cu(NaPF6.L2)]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 Cu F12 N2 Na O9 P2'
_chemical_formula_weight         881.08
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'
Na Na 0.0362 0.0249 '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           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2430(9)
_cell_length_b                   12.5262(10)
_cell_length_c                   14.6345(10)
_cell_angle_alpha                64.708(2)
_cell_angle_beta                 87.283(2)
_cell_angle_gamma                73.184(2)
_cell_volume                     1776.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.16

_exptl_crystal_description       PLATE
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            16935
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             8406
_reflns_number_gt                6247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+1.0998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8406
_refine_ls_number_parameters     492
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.019
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.24030(3) 0.68972(3) 0.70259(3) 0.02269(11) Uani 1 1 d . . . . .
Na1A Na 0.18263(10) 0.30178(11) 0.78219(8) 0.0230(2) Uani 1 1 d . . . . .
O1A O 0.4342(2) 0.7581(2) 0.45553(18) 0.0394(6) Uani 1 1 d . . . . .
O2A O 0.03833(18) 0.6137(2) 0.94593(15) 0.0257(4) Uani 1 1 d . . . . .
O3A O 0.08791(17) 0.5416(2) 0.73244(15) 0.0242(4) Uani 1 1 d . . . . .
O4A O 0.13988(17) 0.43322(17) 0.59911(14) 0.0199(4) Uani 1 1 d . . . . .
O5A O 0.30951(17) 0.20388(18) 0.68018(14) 0.0209(4) Uani 1 1 d . . . . .
O6A O 0.26677(18) 0.07606(19) 0.87701(14) 0.0249(4) Uani 1 1 d . . . . .
O7A O 0.16844(18) 0.2340(2) 0.96542(15) 0.0257(4) Uani 1 1 d . . . . .
O8A O 0.3596(2) 0.3225(3) 0.86848(17) 0.0433(6) Uani 1 1 d . . . . .
N1A N 0.2990(2) 0.7543(2) 0.57331(18) 0.0256(5) Uani 1 1 d . . . . .
N2A N 0.1710(2) 0.6611(2) 0.82747(17) 0.0218(5) Uani 1 1 d . . . . .
C1A C 0.3960(3) 0.6971(3) 0.5455(2) 0.0282(7) Uani 1 1 d . . . . .
C2A C 0.3528(3) 0.8844(4) 0.4155(3) 0.0426(9) Uani 1 1 d . . . . .
H2AA H 0.3149 0.9105 0.3467 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.3996 0.9418 0.4120 0.051 Uiso 1 1 calc R U . . .
C3A C 0.2515(3) 0.8823(3) 0.4911(2) 0.0292(7) Uani 1 1 d . . . . .
C4A C 0.2451(3) 0.9750(3) 0.5338(3) 0.0352(7) Uani 1 1 d . . . . .
H4AA H 0.2194 1.0589 0.4788 0.053 Uiso 1 1 calc R U . . .
H4AB H 0.3274 0.9585 0.5653 0.053 Uiso 1 1 calc R U . . .
H4AC H 0.1844 0.9672 0.5848 0.053 Uiso 1 1 calc R U . . .
C5A C 0.1242(3) 0.8998(4) 0.4459(2) 0.0394(8) Uani 1 1 d . . . . .
H5AA H 0.0917 0.9845 0.3930 0.059 Uiso 1 1 calc R U . . .
H5AB H 0.0667 0.8847 0.4993 0.059 Uiso 1 1 calc R U . . .
H5AC H 0.1324 0.8413 0.4163 0.059 Uiso 1 1 calc R U . . .
C6A C 0.1944(3) 0.7142(3) 0.8974(2) 0.0247(6) Uani 1 1 d . . . . .
C7A C 0.3324(3) 0.6753(4) 0.9282(3) 0.0404(9) Uani 1 1 d . . . . .
H7AA H 0.3453 0.7048 0.9781 0.061 Uiso 1 1 calc R U . . .
H7AB H 0.3761 0.7110 0.8683 0.061 Uiso 1 1 calc R U . . .
H7AC H 0.3653 0.5849 0.9582 0.061 Uiso 1 1 calc R U . . .
C8A C 0.1373(4) 0.8536(3) 0.8434(3) 0.0399(8) Uani 1 1 d . . . . .
H8AA H 0.1472 0.8904 0.8887 0.060 Uiso 1 1 calc R U . . .
H8AB H 0.0484 0.8733 0.8248 0.060 Uiso 1 1 calc R U . . .
H8AC H 0.1795 0.8870 0.7821 0.060 Uiso 1 1 calc R U . . .
C9A C 0.1221(3) 0.6557(3) 0.9870(2) 0.0240(6) Uani 1 1 d . . . . .
H9AA H 0.1792 0.5854 1.0440 0.029 Uiso 1 1 calc R U . . .
H9AB H 0.0743 0.7172 1.0111 0.029 Uiso 1 1 calc R U . . .
C10A C 0.0827(2) 0.6142(3) 0.8594(2) 0.0214(6) Uani 1 1 d . . . . .
C11A C 0.0202(3) 0.5578(3) 0.8120(2) 0.0268(6) Uani 1 1 d . . . . .
H11A H 0.0152 0.4767 0.8638 0.032 Uiso 1 1 calc R U . . .
H11B H -0.0658 0.6121 0.7849 0.032 Uiso 1 1 calc R U . . .
C12A C 0.0117(3) 0.5897(3) 0.6396(2) 0.0240(6) Uani 1 1 d . . . . .
H12A H -0.0280 0.6799 0.6149 0.029 Uiso 1 1 calc R U . . .
H12B H -0.0548 0.5493 0.6504 0.029 Uiso 1 1 calc R U . . .
C13A C 0.0948(3) 0.5638(2) 0.5638(2) 0.0219(6) Uani 1 1 d . . . . .
H13A H 0.0475 0.6023 0.4965 0.026 Uiso 1 1 calc R U . . .
H13B H 0.1653 0.5983 0.5572 0.026 Uiso 1 1 calc R U . . .
C14A C 0.2331(2) 0.3972(3) 0.5394(2) 0.0221(6) Uani 1 1 d . . . . .
H14A H 0.3087 0.4191 0.5470 0.027 Uiso 1 1 calc R U . . .
H14B H 0.2015 0.4403 0.4668 0.027 Uiso 1 1 calc R U . . .
C15A C 0.2631(3) 0.2609(3) 0.5759(2) 0.0233(6) Uani 1 1 d . . . . .
H15A H 0.1874 0.2390 0.5685 0.028 Uiso 1 1 calc R U . . .
H15B H 0.3268 0.2321 0.5357 0.028 Uiso 1 1 calc R U . . .
C16A C 0.3342(3) 0.0734(3) 0.7232(2) 0.0259(6) Uani 1 1 d . . . . .
H16A H 0.4028 0.0371 0.6904 0.031 Uiso 1 1 calc R U . . .
H16B H 0.2590 0.0527 0.7125 0.031 Uiso 1 1 calc R U . . .
C17A C 0.3700(3) 0.0222(3) 0.8342(2) 0.0271(6) Uani 1 1 d . . . . .
H17A H 0.3890 -0.0690 0.8663 0.033 Uiso 1 1 calc R U . . .
H17B H 0.4448 0.0431 0.8452 0.033 Uiso 1 1 calc R U . . .
C18A C 0.2838(3) 0.0268(3) 0.9842(2) 0.0297(7) Uani 1 1 d . . . . .
H18A H 0.3653 0.0287 1.0052 0.036 Uiso 1 1 calc R U . . .
H18B H 0.2818 -0.0600 1.0157 0.036 Uiso 1 1 calc R U . . .
C19A C 0.1785(3) 0.1061(3) 1.0168(2) 0.0292(7) Uani 1 1 d . . . . .
H19A H 0.0990 0.0939 1.0038 0.035 Uiso 1 1 calc R U . . .
H19B H 0.1922 0.0787 1.0908 0.035 Uiso 1 1 calc R U . . .
C20A C 0.2388(3) 0.2811(4) 1.0100(3) 0.0368(8) Uani 1 1 d . . . . .
H20A H 0.2457 0.2337 1.0847 0.044 Uiso 1 1 calc R U . . .
H20B H 0.1927 0.3684 0.9933 0.044 Uiso 1 1 calc R U . . .
C21A C 0.3664(3) 0.2747(4) 0.9760(3) 0.0398(8) Uani 1 1 d . . . . .
H21A H 0.4033 0.3235 0.9981 0.048 Uiso 1 1 calc R U . . .
H21B H 0.4203 0.1878 1.0067 0.048 Uiso 1 1 calc R U . . .
O9A O 0.4103(5) 0.5051(5) 0.6743(4) 0.0441(13) Uani 0.670(7) 1 d D U P A 1
C22A C 0.4797(6) 0.3384(6) 0.8413(4) 0.0356(14) Uani 0.670(7) 1 d D U P A 1
H22A H 0.5462 0.2599 0.8790 0.043 Uiso 0.670(7) 1 calc R U P A 1
H22B H 0.4934 0.4026 0.8584 0.043 Uiso 0.670(7) 1 calc R U P A 1
C23A C 0.4831(4) 0.3763(5) 0.7305(4) 0.0403(13) Uani 0.670(7) 1 d D U P A 1
H23A H 0.5705 0.3652 0.7128 0.048 Uiso 0.670(7) 1 calc R U P A 1
H23B H 0.4489 0.3233 0.7116 0.048 Uiso 0.670(7) 1 calc R U P A 1
O9' O 0.4167(10) 0.5235(8) 0.7068(7) 0.033(2) Uani 0.330(7) 1 d D U P A 2
C22' C 0.4769(13) 0.3101(10) 0.8177(10) 0.034(2) Uani 0.330(7) 1 d D U P A 2
H22C H 0.4655 0.3003 0.7553 0.040 Uiso 0.330(7) 1 calc R U P A 2
H22D H 0.5455 0.2390 0.8636 0.040 Uiso 0.330(7) 1 calc R U P A 2
C23' C 0.5012(9) 0.4293(9) 0.7936(8) 0.036(2) Uani 0.330(7) 1 d D U P A 2
H23C H 0.4867 0.4497 0.8523 0.043 Uiso 0.330(7) 1 calc R U P A 2
H23D H 0.5887 0.4237 0.7777 0.043 Uiso 0.330(7) 1 calc R U P A 2
C25A C 0.4726(3) 0.5682(3) 0.6039(3) 0.0453(9) Uani 1 1 d . . . . .
H25A H 0.4988 0.5286 0.5575 0.054 Uiso 1 1 calc R U . A 1
H25B H 0.5486 0.5671 0.6363 0.054 Uiso 1 1 calc R U . A 1
P1B P -0.12123(7) 0.23757(7) 0.78010(6) 0.02446(17) Uani 1 1 d . . . . .
F1B F -0.03102(16) 0.30922(18) 0.79510(14) 0.0338(4) Uani 1 1 d . . . . .
F2B F -0.0537(2) 0.1196(2) 0.88010(19) 0.0665(8) Uani 1 1 d . . . . .
F3B F -0.2103(2) 0.1667(2) 0.76533(16) 0.0478(5) Uani 1 1 d . . . . .
F4B F -0.1868(2) 0.3544(2) 0.68003(16) 0.0565(6) Uani 1 1 d . . . . .
F5B F -0.21839(19) 0.2841(2) 0.84628(18) 0.0537(6) Uani 1 1 d . . . . .
F6B F -0.0204(2) 0.1901(3) 0.7153(2) 0.0650(8) Uani 1 1 d . . . . .
P1C P 0.63701(7) 0.74423(8) 0.72338(6) 0.02653(18) Uani 1 1 d . . . . .
F1C F 0.52470(17) 0.6867(2) 0.73750(15) 0.0447(5) Uani 1 1 d . . . . .
F2C F 0.56947(18) 0.8535(2) 0.61713(15) 0.0498(6) Uani 1 1 d . . . . .
F3C F 0.75024(18) 0.80153(19) 0.70939(16) 0.0434(5) Uani 1 1 d . . . . .
F4C F 0.70507(16) 0.63495(17) 0.82930(13) 0.0315(4) Uani 1 1 d . . . . .
F5C F 0.5677(2) 0.8249(2) 0.78113(17) 0.0502(6) Uani 1 1 d . . . . .
F6C F 0.70691(17) 0.6634(2) 0.66635(15) 0.0398(5) 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
Cu1A N2A 1.882(2) . ?
Cu1A N1A 1.885(2) . ?
Cu1A O9' 2.405(10) . ?
Na1A F1B 2.378(2) . ?
Na1A O4A 2.453(2) . ?
Na1A O7A 2.455(2) . ?
Na1A O6A 2.457(2) . ?
Na1A O5A 2.473(2) . ?
Na1A O8A 2.538(3) . ?
Na1A O3A 2.653(2) . ?
O1A C1A 1.334(4) . ?
O1A C2A 1.450(5) . ?
O2A C10A 1.338(3) . ?
O2A C9A 1.462(3) . ?
O3A C11A 1.416(3) . ?
O3A C12A 1.434(3) . ?
O4A C13A 1.423(3) . ?
O4A C14A 1.429(3) . ?
O5A C16A 1.421(3) . ?
O5A C15A 1.429(3) . ?
O6A C18A 1.417(3) . ?
O6A C17A 1.426(3) . ?
O7A C19A 1.421(4) . ?
O7A C20A 1.430(4) . ?
O8A C21A 1.421(4) . ?
O8A C22A 1.434(7) . ?
O8A C22' 1.484(13) . ?
N1A C1A 1.274(4) . ?
N1A C3A 1.490(4) . ?
N2A C10A 1.268(4) . ?
N2A C6A 1.505(4) . ?
C1A C25A 1.471(5) . ?
C2A C3A 1.549(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.519(5) . ?
C3A C5A 1.522(4) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A C7A 1.514(4) . ?
C6A C8A 1.518(5) . ?
C6A C9A 1.530(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.492(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.497(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.490(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.495(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.513(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.487(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
O9A C25A 1.316(6) . ?
O9A C23A 1.455(7) . ?
C22A C23A 1.483(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
O9' C23' 1.446(11) . ?
O9' C25A 1.540(11) . ?
C22' C23' 1.485(13) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
P1B F4B 1.574(2) . ?
P1B F5B 1.576(2) . ?
P1B F2B 1.584(2) . ?
P1B F6B 1.590(2) . ?
P1B F3B 1.593(2) . ?
P1B F1B 1.6120(19) . ?
P1C F1C 1.591(2) . ?
P1C F6C 1.594(2) . ?
P1C F5C 1.598(2) . ?
P1C F4C 1.5985(18) . ?
P1C F3C 1.599(2) . ?
P1C F2C 1.600(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Cu1A N1A 167.56(11) . . ?
N2A Cu1A O9' 114.6(2) . . ?
N1A Cu1A O9' 75.9(2) . . ?
F1B Na1A O4A 90.28(7) . . ?
F1B Na1A O7A 78.87(7) . . ?
O4A Na1A O7A 159.65(8) . . ?
F1B Na1A O6A 95.95(8) . . ?
O4A Na1A O6A 130.61(8) . . ?
O7A Na1A O6A 68.26(7) . . ?
F1B Na1A O5A 119.62(8) . . ?
O4A Na1A O5A 67.19(7) . . ?
O7A Na1A O5A 133.16(8) . . ?
O6A Na1A O5A 67.30(7) . . ?
F1B Na1A O8A 141.13(9) . . ?
O4A Na1A O8A 115.62(8) . . ?
O7A Na1A O8A 67.04(7) . . ?
O6A Na1A O8A 88.53(8) . . ?
O5A Na1A O8A 97.75(8) . . ?
F1B Na1A O3A 82.07(7) . . ?
O4A Na1A O3A 65.64(7) . . ?
O7A Na1A O3A 95.58(7) . . ?
O6A Na1A O3A 163.74(8) . . ?
O5A Na1A O3A 127.62(8) . . ?
O8A Na1A O3A 83.19(8) . . ?
C1A O1A C2A 106.4(2) . . ?
C10A O2A C9A 105.9(2) . . ?
C11A O3A C12A 113.4(2) . . ?
C11A O3A Na1A 109.38(18) . . ?
C12A O3A Na1A 104.45(16) . . ?
C13A O4A C14A 112.3(2) . . ?
C13A O4A Na1A 119.04(15) . . ?
C14A O4A Na1A 114.38(15) . . ?
C16A O5A C15A 111.6(2) . . ?
C16A O5A Na1A 113.86(16) . . ?
C15A O5A Na1A 113.66(15) . . ?
C18A O6A C17A 113.1(2) . . ?
C18A O6A Na1A 117.33(18) . . ?
C17A O6A Na1A 113.69(17) . . ?
C19A O7A C20A 117.4(2) . . ?
C19A O7A Na1A 111.98(16) . . ?
C20A O7A Na1A 114.13(18) . . ?
C21A O8A C22A 105.3(3) . . ?
C21A O8A C22' 119.1(6) . . ?
C21A O8A Na1A 117.17(19) . . ?
C22A O8A Na1A 134.6(3) . . ?
C22' O8A Na1A 113.4(5) . . ?
C1A N1A C3A 108.1(2) . . ?
C1A N1A Cu1A 124.4(2) . . ?
C3A N1A Cu1A 127.25(19) . . ?
C10A N2A C6A 107.6(2) . . ?
C10A N2A Cu1A 127.1(2) . . ?
C6A N2A Cu1A 124.32(18) . . ?
N1A C1A O1A 118.2(3) . . ?
N1A C1A C25A 126.2(3) . . ?
O1A C1A C25A 115.6(3) . . ?
O1A C2A C3A 104.9(3) . . ?
O1A C2A H2AA 110.8 . . ?
C3A C2A H2AA 110.8 . . ?
O1A C2A H2AB 110.8 . . ?
C3A C2A H2AB 110.8 . . ?
H2AA C2A H2AB 108.9 . . ?
N1A C3A C4A 109.5(2) . . ?
N1A C3A C5A 109.2(3) . . ?
C4A C3A C5A 111.6(3) . . ?
N1A C3A C2A 102.0(3) . . ?
C4A C3A C2A 111.6(3) . . ?
C5A C3A C2A 112.5(3) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N2A C6A C7A 110.6(2) . . ?
N2A C6A C8A 107.6(2) . . ?
C7A C6A C8A 113.1(3) . . ?
N2A C6A C9A 101.5(2) . . ?
C7A C6A C9A 111.8(3) . . ?
C8A C6A C9A 111.5(3) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O2A C9A C6A 104.0(2) . . ?
O2A C9A H9AA 110.9 . . ?
C6A C9A H9AA 110.9 . . ?
O2A C9A H9AB 110.9 . . ?
C6A C9A H9AB 110.9 . . ?
H9AA C9A H9AB 109.0 . . ?
N2A C10A O2A 117.6(3) . . ?
N2A C10A C11A 127.9(3) . . ?
O2A C10A C11A 114.4(2) . . ?
O3A C11A C10A 110.1(2) . . ?
O3A C11A H11A 109.6 . . ?
C10A C11A H11A 109.6 . . ?
O3A C11A H11B 109.6 . . ?
C10A C11A H11B 109.6 . . ?
H11A C11A H11B 108.2 . . ?
O3A C12A C13A 107.4(2) . . ?
O3A C12A H12A 110.2 . . ?
C13A C12A H12A 110.2 . . ?
O3A C12A H12B 110.2 . . ?
C13A C12A H12B 110.2 . . ?
H12A C12A H12B 108.5 . . ?
O4A C13A C12A 107.5(2) . . ?
O4A C13A H13A 110.2 . . ?
C12A C13A H13A 110.2 . . ?
O4A C13A H13B 110.2 . . ?
C12A C13A H13B 110.2 . . ?
H13A C13A H13B 108.5 . . ?
O4A C14A C15A 107.6(2) . . ?
O4A C14A H14A 110.2 . . ?
C15A C14A H14A 110.2 . . ?
O4A C14A H14B 110.2 . . ?
C15A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
O5A C15A C14A 107.6(2) . . ?
O5A C15A H15A 110.2 . . ?
C14A C15A H15A 110.2 . . ?
O5A C15A H15B 110.2 . . ?
C14A C15A H15B 110.2 . . ?
H15A C15A H15B 108.5 . . ?
O5A C16A C17A 108.3(2) . . ?
O5A C16A H16A 110.0 . . ?
C17A C16A H16A 110.0 . . ?
O5A C16A H16B 110.0 . . ?
C17A C16A H16B 110.0 . . ?
H16A C16A H16B 108.4 . . ?
O6A C17A C16A 107.2(2) . . ?
O6A C17A H17A 110.3 . . ?
C16A C17A H17A 110.3 . . ?
O6A C17A H17B 110.3 . . ?
C16A C17A H17B 110.3 . . ?
H17A C17A H17B 108.5 . . ?
O6A C18A C19A 107.1(2) . . ?
O6A C18A H18A 110.3 . . ?
C19A C18A H18A 110.3 . . ?
O6A C18A H18B 110.3 . . ?
C19A C18A H18B 110.3 . . ?
H18A C18A H18B 108.5 . . ?
O7A C19A C18A 112.8(3) . . ?
O7A C19A H19A 109.0 . . ?
C18A C19A H19A 109.0 . . ?
O7A C19A H19B 109.0 . . ?
C18A C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
O7A C20A C21A 114.0(3) . . ?
O7A C20A H20A 108.7 . . ?
C21A C20A H20A 108.7 . . ?
O7A C20A H20B 108.7 . . ?
C21A C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
O8A C21A C20A 109.3(3) . . ?
O8A C21A H21A 109.8 . . ?
C20A C21A H21A 109.8 . . ?
O8A C21A H21B 109.8 . . ?
C20A C21A H21B 109.8 . . ?
H21A C21A H21B 108.3 . . ?
C25A O9A C23A 111.9(4) . . ?
O8A C22A C23A 108.0(4) . . ?
O8A C22A H22A 110.1 . . ?
C23A C22A H22A 110.1 . . ?
O8A C22A H22B 110.1 . . ?
C23A C22A H22B 110.1 . . ?
H22A C22A H22B 108.4 . . ?
O9A C23A C22A 110.4(5) . . ?
O9A C23A H23A 109.6 . . ?
C22A C23A H23A 109.6 . . ?
O9A C23A H23B 109.6 . . ?
C22A C23A H23B 109.6 . . ?
H23A C23A H23B 108.1 . . ?
C23' O9' C25A 116.8(8) . . ?
C23' O9' Cu1A 127.8(8) . . ?
C25A O9' Cu1A 108.0(5) . . ?
O8A C22' C23' 102.2(9) . . ?
O8A C22' H22C 111.3 . . ?
C23' C22' H22C 111.3 . . ?
O8A C22' H22D 111.3 . . ?
C23' C22' H22D 111.3 . . ?
H22C C22' H22D 109.2 . . ?
O9' C23' C22' 107.4(9) . . ?
O9' C23' H23C 110.2 . . ?
C22' C23' H23C 110.2 . . ?
O9' C23' H23D 110.2 . . ?
C22' C23' H23D 110.2 . . ?
H23C C23' H23D 108.5 . . ?
O9A C25A C1A 111.1(3) . . ?
C1A C25A O9' 105.3(4) . . ?
O9A C25A H25A 109.4 . . ?
C1A C25A H25A 109.4 . . ?
O9A C25A H25B 109.4 . . ?
C1A C25A H25B 109.4 . . ?
H25A C25A H25B 108.0 . . ?
F4B P1B F5B 91.49(14) . . ?
F4B P1B F2B 179.29(16) . . ?
F5B P1B F2B 89.20(15) . . ?
F4B P1B F6B 89.45(15) . . ?
F5B P1B F6B 178.54(13) . . ?
F2B P1B F6B 89.86(16) . . ?
F4B P1B F3B 89.58(12) . . ?
F5B P1B F3B 89.50(12) . . ?
F2B P1B F3B 90.62(13) . . ?
F6B P1B F3B 91.64(13) . . ?
F4B P1B F1B 90.47(12) . . ?
F5B P1B F1B 90.53(11) . . ?
F2B P1B F1B 89.33(12) . . ?
F6B P1B F1B 88.33(12) . . ?
F3B P1B F1B 179.94(17) . . ?
P1B F1B Na1A 137.85(11) . . ?
F1C P1C F6C 90.10(12) . . ?
F1C P1C F5C 90.11(13) . . ?
F6C P1C F5C 179.61(11) . . ?
F1C P1C F4C 90.06(11) . . ?
F6C P1C F4C 89.92(10) . . ?
F5C P1C F4C 89.75(10) . . ?
F1C P1C F3C 179.80(15) . . ?
F6C P1C F3C 89.79(12) . . ?
F5C P1C F3C 90.01(13) . . ?
F4C P1C F3C 89.78(11) . . ?
F1C P1C F2C 90.11(12) . . ?
F6C P1C F2C 89.88(12) . . ?
F5C P1C F2C 90.45(12) . . ?
F4C P1C F2C 179.74(12) . . ?
F3C P1C F2C 90.06(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A Cu1A N1A C1A 146.0(4) . . . . ?
O9' Cu1A N1A C1A -3.3(3) . . . . ?
N2A Cu1A N1A C3A -26.8(6) . . . . ?
O9' Cu1A N1A C3A -176.0(4) . . . . ?
N1A Cu1A N2A C10A 121.0(5) . . . . ?
O9' Cu1A N2A C10A -92.0(4) . . . . ?
N1A Cu1A N2A C6A -45.9(6) . . . . ?
O9' Cu1A N2A C6A 101.1(4) . . . . ?
C3A N1A C1A O1A 0.5(4) . . . . ?
Cu1A N1A C1A O1A -173.4(2) . . . . ?
C3A N1A C1A C25A 179.9(3) . . . . ?
Cu1A N1A C1A C25A 6.0(5) . . . . ?
C2A O1A C1A N1A 4.2(4) . . . . ?
C2A O1A C1A C25A -175.2(3) . . . . ?
C1A O1A C2A C3A -6.7(3) . . . . ?
C1A N1A C3A C4A -122.9(3) . . . . ?
Cu1A N1A C3A C4A 50.8(3) . . . . ?
C1A N1A C3A C5A 114.6(3) . . . . ?
Cu1A N1A C3A C5A -71.7(3) . . . . ?
C1A N1A C3A C2A -4.6(3) . . . . ?
Cu1A N1A C3A C2A 169.1(2) . . . . ?
O1A C2A C3A N1A 6.7(3) . . . . ?
O1A C2A C3A C4A 123.5(3) . . . . ?
O1A C2A C3A C5A -110.2(3) . . . . ?
C10A N2A C6A C7A 132.7(3) . . . . ?
Cu1A N2A C6A C7A -58.3(3) . . . . ?
C10A N2A C6A C8A -103.4(3) . . . . ?
Cu1A N2A C6A C8A 65.7(3) . . . . ?
C10A N2A C6A C9A 13.8(3) . . . . ?
Cu1A N2A C6A C9A -177.11(18) . . . . ?
C10A O2A C9A C6A 15.9(3) . . . . ?
N2A C6A C9A O2A -17.5(3) . . . . ?
C7A C6A C9A O2A -135.5(3) . . . . ?
C8A C6A C9A O2A 96.8(3) . . . . ?
C6A N2A C10A O2A -4.4(3) . . . . ?
Cu1A N2A C10A O2A -173.10(19) . . . . ?
C6A N2A C10A C11A 175.6(3) . . . . ?
Cu1A N2A C10A C11A 7.0(4) . . . . ?
C9A O2A C10A N2A -7.8(3) . . . . ?
C9A O2A C10A C11A 172.2(2) . . . . ?
C12A O3A C11A C10A -130.0(3) . . . . ?
Na1A O3A C11A C10A 113.9(2) . . . . ?
N2A C10A C11A O3A 10.8(4) . . . . ?
O2A C10A C11A O3A -169.1(2) . . . . ?
C11A O3A C12A C13A -178.8(2) . . . . ?
Na1A O3A C12A C13A -59.8(2) . . . . ?
C14A O4A C13A C12A -172.4(2) . . . . ?
Na1A O4A C13A C12A -34.8(3) . . . . ?
O3A C12A C13A O4A 65.0(3) . . . . ?
C13A O4A C14A C15A -173.9(2) . . . . ?
Na1A O4A C14A C15A 46.4(2) . . . . ?
C16A O5A C15A C14A 176.7(2) . . . . ?
Na1A O5A C15A C14A 46.3(3) . . . . ?
O4A C14A C15A O5A -60.6(3) . . . . ?
C15A O5A C16A C17A -174.5(2) . . . . ?
Na1A O5A C16A C17A -44.2(3) . . . . ?
C18A O6A C17A C16A 174.6(3) . . . . ?
Na1A O6A C17A C16A -48.3(3) . . . . ?
O5A C16A C17A O6A 60.7(3) . . . . ?
C17A O6A C18A C19A 170.8(3) . . . . ?
Na1A O6A C18A C19A 35.4(3) . . . . ?
C20A O7A C19A C18A -89.3(3) . . . . ?
Na1A O7A C19A C18A 45.6(3) . . . . ?
O6A C18A C19A O7A -53.6(3) . . . . ?
C19A O7A C20A C21A 89.7(3) . . . . ?
Na1A O7A C20A C21A -44.3(3) . . . . ?
C22A O8A C21A C20A 167.6(4) . . . . ?
C22' O8A C21A C20A -171.7(6) . . . . ?
Na1A O8A C21A C20A -28.8(4) . . . . ?
O7A C20A C21A O8A 48.0(4) . . . . ?
C21A O8A C22A C23A 174.4(4) . . . . ?
Na1A O8A C22A C23A 15.1(7) . . . . ?
C25A O9A C23A C22A 130.8(6) . . . . ?
O8A C22A C23A O9A 75.1(6) . . . . ?
C21A O8A C22' C23' -93.6(8) . . . . ?
Na1A O8A C22' C23' 122.2(7) . . . . ?
C25A O9' C23' C22' -104.0(10) . . . . ?
Cu1A O9' C23' C22' 110.0(10) . . . . ?
O8A C22' C23' O9' -76.4(10) . . . . ?
C23A O9A C25A C1A 178.0(4) . . . . ?
N1A C1A C25A O9A 19.8(6) . . . . ?
O1A C1A C25A O9A -160.9(4) . . . . ?
N1A C1A C25A O9' -4.4(6) . . . . ?
O1A C1A C25A O9' 174.9(5) . . . . ?
C23' O9' C25A C1A -150.9(8) . . . . ?
Cu1A O9' C25A C1A 1.4(6) . . . . ?
F4B P1B F1B Na1A -108.37(18) . . . . ?
F5B P1B F1B Na1A 160.14(18) . . . . ?
F2B P1B F1B Na1A 70.95(19) . . . . ?
F6B P1B F1B Na1A -18.94(19) . . . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.098
