#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:12:14 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060437
loop_
_publ_author_name
'D'Amato, Assunta'
'Schettini, Rosaria'
'Pierri, Giovanni'
'Izzo, Irene'
'Grisi, Fabia'
'Tedesco, Consiglia'
'De Riccardis, Francesco'
'Costabile, Chiara'
_publ_section_title
;
 Synthesis and characterization of new Na+ complexes of N-benzyl cyclic
 peptoids and their role in the ring opening polymerization of l-lactide
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5410
_journal_page_last               5420
_journal_paper_doi               10.1039/D0NJ05931E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C118 H78 B2 F48 N6 Na2 O8, 2(C H Cl3)'
_chemical_formula_sum            'C120 H80 B2 Cl6 F48 N6 Na2 O8'
_chemical_formula_weight         2926.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2021-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.25(2)
_cell_angle_beta                 105.386(19)
_cell_angle_gamma                105.82(3)
_cell_formula_units_Z            1
_cell_length_a                   13.193(9)
_cell_length_b                   14.898(10)
_cell_length_c                   18.494(10)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.06
_cell_measurement_theta_min      3.15
_cell_volume                     3294(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51944
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.479
_diffrn_reflns_theta_min         2.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.6393.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         12383
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1728P)²+2.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2795
_refine_ls_wR_factor_ref         0.3116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8298
_reflns_number_total             12383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05931e2.cif
_cod_data_source_block           reb721_natfpb_0m_a_ok
_cod_depositor_comments          'Adding full bibliography for 7060437.cif.'
_cod_database_code               7060437
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F22B-F23B \\sim F22B-F24B \\sim F23B-F24B \\sim F22A-F23A \\sim F22A-F24A
\\sim F23A-F24A
 with sigma of 0.04
 C59-F22B \\sim C59-F23B \\sim C59-F24B \\sim C59-F22A \\sim C59-F23A \\sim
C59-F24A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1SA \\sim Cl1A \\sim Cl2A \\sim Cl3A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C1SB \\sim Cl1B \\sim Cl2B \\sim Cl3B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1SA, Cl1A, Cl2A, Cl3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1SB, Cl1B, Cl2B, Cl3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(2)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(3)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(4)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(4)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(5)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(5)
 Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(6)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=FVAR(6)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(7)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(7)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(8)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(8)
 Fixed Sof: C1SA(0.5) H1SA(0.5) Cl1A(0.5) Cl2A(0.5) Cl3A(0.5) C1SB(0.5)
 H1SB(0.5) Cl1B(0.5) Cl2B(0.5) Cl3B(0.5)
6.a Free rotating group:
 C1SA(Cl1A,Cl2A,Cl3A), C1SB(Cl1B,Cl2B,Cl3B)
6.b Ternary CH refined with riding coordinates:
 C1SA(H1SA), C1SB(H1SB)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C10(H10A,H10B), C12(H12A,H12B), C19(H19A,H19B),
 C21(H21A,H21B)
6.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C31(H31), C33(H33), C37(H37), C39(H39), C41(H41), C45(H45), C47(H47),
 C49(H49), C53(H53), C55(H55), C57(H57)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.4615(4) 0.2016(3) 0.8142(2) 0.0573(10) Uani 1 1 d . . . . .
C1 C 0.1846(4) 0.6265(4) 0.7022(2) 0.0769(12) Uani 1 1 d . . . . .
H1A H 0.208437 0.674520 0.749200 0.092 Uiso 1 1 calc R . . . .
H1B H 0.200363 0.569773 0.715584 0.092 Uiso 1 1 calc R . . . .
C2 C 0.0623(3) 0.6031(3) 0.6650(2) 0.0687(10) Uani 1 1 d . . . . .
C3 C 0.2854(4) 0.7681(3) 0.6538(3) 0.0801(13) Uani 1 1 d . . . . .
H3A H 0.259358 0.799081 0.691173 0.096 Uiso 1 1 calc R . . . .
H3B H 0.250383 0.779378 0.604191 0.096 Uiso 1 1 calc R . . . .
C4 C 0.4085(4) 0.8139(3) 0.6746(3) 0.0732(11) Uani 1 1 d . . . . .
C5 C 0.4801(4) 0.7911(5) 0.7308(3) 0.1021(17) Uani 1 1 d . . . . .
H5 H 0.453447 0.742222 0.754369 0.123 Uiso 1 1 calc R . . . .
C6 C 0.5922(6) 0.8398(7) 0.7535(4) 0.135(3) Uani 1 1 d . . . . .
H6 H 0.639901 0.824215 0.793136 0.162 Uiso 1 1 calc R . . . .
C7 C 0.6334(6) 0.9080(7) 0.7202(7) 0.153(4) Uani 1 1 d . . . . .
H7 H 0.709235 0.940715 0.737076 0.183 Uiso 1 1 calc R . . . .
C8 C 0.5641(8) 0.9308(4) 0.6606(7) 0.151(4) Uani 1 1 d . . . . .
H8 H 0.593003 0.977538 0.635923 0.181 Uiso 1 1 calc R . . . .
C9 C 0.4504(5) 0.8832(4) 0.6375(5) 0.112(2) Uani 1 1 d . . . . .
H9 H 0.402870 0.898021 0.597265 0.134 Uiso 1 1 calc R . . . .
C10 C -0.1294(3) 0.5264(3) 0.6531(2) 0.0691(10) Uani 1 1 d . . . . .
H10A H -0.170886 0.498492 0.685355 0.083 Uiso 1 1 calc R . . . .
H10B H -0.147831 0.583358 0.643223 0.083 Uiso 1 1 calc R . . . .
C11 C -0.1618(3) 0.4577(3) 0.5798(3) 0.0688(10) Uani 1 1 d . . . . .
C12 C 0.0231(4) 0.5056(4) 0.7577(3) 0.0777(12) Uani 1 1 d . . . . .
H12A H 0.103294 0.523579 0.778163 0.093 Uiso 1 1 calc R . . . .
H12B H -0.005480 0.437025 0.737972 0.093 Uiso 1 1 calc R . . . .
C13 C -0.0215(3) 0.5297(4) 0.8208(2) 0.0757(12) Uani 1 1 d . . . . .
C14 C -0.0047(5) 0.6207(5) 0.8526(4) 0.116(2) Uani 1 1 d . . . . .
H14 H 0.034112 0.669148 0.833637 0.140 Uiso 1 1 calc R . . . .
C15 C -0.0428(8) 0.6451(8) 0.9123(4) 0.152(3) Uani 1 1 d . . . . .
H15 H -0.030763 0.708815 0.932683 0.183 Uiso 1 1 calc R . . . .
C16 C -0.0956(8) 0.5778(11) 0.9398(5) 0.160(4) Uani 1 1 d . . . . .
H16 H -0.119555 0.594303 0.981012 0.193 Uiso 1 1 calc R . . . .
C17 C -0.1172(8) 0.4827(10) 0.9096(6) 0.167(4) Uani 1 1 d . . . . .
H17 H -0.156022 0.435164 0.929406 0.200 Uiso 1 1 calc R . . . .
C18 C -0.0796(6) 0.4598(6) 0.8492(4) 0.119(2) Uani 1 1 d . . . . .
H18 H -0.094046 0.396061 0.827506 0.143 Uiso 1 1 calc R . . . .
C19 C -0.3006(3) 0.3648(3) 0.4609(2) 0.0665(10) Uani 1 1 d . . . . .
H19A H -0.286013 0.306709 0.471929 0.080 Uiso 1 1 calc R . . . .
H19B H -0.379778 0.349244 0.436401 0.080 Uiso 1 1 calc R . . . .
C20 C -0.2402(3) 0.4019(3) 0.4080(3) 0.0678(10) Uani 1 1 d . . . . .
C21 C -0.3494(3) 0.4749(3) 0.5543(2) 0.0576(9) Uani 1 1 d . . . . .
H21A H -0.337881 0.481531 0.608978 0.069 Uiso 1 1 calc R . . . .
H21B H -0.421393 0.427370 0.527967 0.069 Uiso 1 1 calc R . . . .
C22 C -0.3529(3) 0.5682(3) 0.5338(2) 0.0596(9) Uani 1 1 d . . . . .
C23 C -0.3555(4) 0.6399(4) 0.5866(3) 0.0846(13) Uani 1 1 d . . . . .
H23 H -0.351255 0.631627 0.636192 0.102 Uiso 1 1 calc R . . . .
C24 C -0.3643(5) 0.7249(4) 0.5670(5) 0.114(2) Uani 1 1 d . . . . .
H24 H -0.364610 0.773227 0.603936 0.136 Uiso 1 1 calc R . . . .
C25 C -0.3724(5) 0.7390(4) 0.4949(5) 0.1077(19) Uani 1 1 d . . . . .
H25 H -0.378330 0.796111 0.482048 0.129 Uiso 1 1 calc R . . . .
C26 C -0.3717(5) 0.6678(5) 0.4423(4) 0.1051(19) Uani 1 1 d . . . . .
H26 H -0.376799 0.676785 0.392793 0.126 Uiso 1 1 calc R . . . .
C27 C -0.3637(4) 0.5823(4) 0.4595(3) 0.0799(12) Uani 1 1 d . . . . .
H27 H -0.365425 0.534050 0.421579 0.096 Uiso 1 1 calc R . . . .
C28 C 0.3524(3) 0.1825(3) 0.7399(2) 0.0565(8) Uani 1 1 d . . . . .
C29 C 0.2777(3) 0.2336(3) 0.7398(2) 0.0642(10) Uani 1 1 d . . . . .
H29 H 0.295196 0.284483 0.780624 0.077 Uiso 1 1 calc R . . . .
C30 C 0.1785(4) 0.2111(3) 0.6809(3) 0.0720(11) Uani 1 1 d . . . . .
C31 C 0.1511(4) 0.1393(3) 0.6190(3) 0.0780(12) Uani 1 1 d . . . . .
H31 H 0.085197 0.125295 0.579159 0.094 Uiso 1 1 calc R . . . .
C32 C 0.2227(3) 0.0876(3) 0.6162(3) 0.0686(10) Uani 1 1 d . . . . .
C33 C 0.3205(3) 0.1085(3) 0.6767(2) 0.0606(9) Uani 1 1 d . . . . .
H33 H 0.366267 0.071236 0.674606 0.073 Uiso 1 1 calc R . . . .
C34 C 0.1027(5) 0.2697(5) 0.6860(4) 0.1020(18) Uani 1 1 d . . . . .
C35 C 0.1958(5) 0.0082(4) 0.5495(4) 0.0987(17) Uani 1 1 d . . . . .
C36 C 0.4130(3) 0.1334(3) 0.8680(2) 0.0575(9) Uani 1 1 d . . . . .
C37 C 0.3501(3) 0.1624(3) 0.9107(2) 0.0659(10) Uani 1 1 d . . . . .
H37 H 0.345721 0.223861 0.913089 0.079 Uiso 1 1 calc R . . . .
C38 C 0.2947(4) 0.1043(3) 0.9490(2) 0.0707(11) Uani 1 1 d . . . . .
C39 C 0.3018(4) 0.0136(3) 0.9494(2) 0.0740(11) Uani 1 1 d . . . . .
H39 H 0.266313 -0.025276 0.976854 0.089 Uiso 1 1 calc R . . . .
C40 C 0.3630(4) -0.0176(3) 0.9079(2) 0.0651(10) Uani 1 1 d . . . . .
C41 C 0.4173(3) 0.0414(3) 0.8676(2) 0.0611(9) Uani 1 1 d . . . . .
H41 H 0.457513 0.018335 0.839692 0.073 Uiso 1 1 calc R . . . .
C42 C 0.2268(6) 0.1407(5) 0.9929(4) 0.1006(17) Uani 1 1 d . . . . .
C43 C 0.3682(5) -0.1172(3) 0.9047(3) 0.0850(14) Uani 1 1 d . . . . .
C44 C 0.5662(3) 0.1819(3) 0.7906(2) 0.0540(8) Uani 1 1 d . . . . .
C45 C 0.6525(3) 0.1646(3) 0.8433(2) 0.0638(9) Uani 1 1 d . . . . .
H45 H 0.644793 0.154157 0.890364 0.077 Uiso 1 1 calc R . . . .
C46 C 0.7495(3) 0.1625(3) 0.8280(2) 0.0661(10) Uani 1 1 d . . . . .
C47 C 0.7627(3) 0.1758(3) 0.7584(3) 0.0695(10) Uani 1 1 d . . . . .
H47 H 0.826896 0.173379 0.747481 0.083 Uiso 1 1 calc R . . . .
C48 C 0.6787(3) 0.1927(3) 0.7055(2) 0.0637(9) Uani 1 1 d . . . . .
C49 C 0.5822(3) 0.1959(3) 0.7211(2) 0.0577(9) Uani 1 1 d . . . . .
H49 H 0.527041 0.207783 0.684142 0.069 Uiso 1 1 calc R . . . .
C50 C 0.8404(5) 0.1440(5) 0.8864(4) 0.0981(16) Uani 1 1 d . . . . .
C51 C 0.6902(5) 0.2083(5) 0.6293(4) 0.0953(16) Uani 1 1 d . . . . .
C52 C 0.5141(3) 0.3144(3) 0.8579(2) 0.0611(9) Uani 1 1 d . . . . .
C53 C 0.5647(3) 0.3463(3) 0.9365(2) 0.0667(10) Uani 1 1 d . . . . .
H53 H 0.564671 0.301648 0.967421 0.080 Uiso 1 1 calc R . . . .
C54 C 0.6155(4) 0.4426(4) 0.9709(3) 0.0749(11) Uani 1 1 d . . . . .
C55 C 0.6200(5) 0.5103(4) 0.9278(3) 0.0876(14) Uani 1 1 d . . . . .
H55 H 0.654935 0.574631 0.950920 0.105 Uiso 1 1 calc R . . . .
C56 C 0.5721(5) 0.4818(3) 0.8499(3) 0.0880(14) Uani 1 1 d . . . . .
C57 C 0.5213(4) 0.3854(3) 0.8158(2) 0.0743(11) Uani 1 1 d . . . . .
H57 H 0.490744 0.367713 0.762668 0.089 Uiso 1 1 calc R . . . .
C58 C 0.6718(5) 0.4716(5) 1.0563(3) 0.1002(17) Uani 1 1 d . . . . .
C59 C 0.5772(8) 0.5515(5) 0.7990(4) 0.145(3) Uani 1 1 d D . . . .
F1A F -0.0007(9) 0.2226(13) 0.6362(11) 0.192(9) Uani 0.67(2) 1 d . . P A 1
F1B F 0.049(2) 0.282(2) 0.6265(13) 0.136(10) Uani 0.33(2) 1 d . . P A 2
F2A F 0.0847(14) 0.2825(13) 0.7493(7) 0.145(6) Uani 0.67(2) 1 d . . P A 1
F2B F 0.040(4) 0.236(3) 0.724(4) 0.25(3) Uani 0.33(2) 1 d . . P A 2
F3A F 0.1327(11) 0.3486(7) 0.6654(9) 0.131(5) Uani 0.67(2) 1 d . . P A 1
F3B F 0.164(2) 0.3611(19) 0.733(2) 0.21(2) Uani 0.33(2) 1 d . . P A 2
F4A F 0.1157(17) 0.0096(17) 0.4908(12) 0.168(11) Uani 0.53(4) 1 d . . P B 1
F4B F 0.109(4) -0.069(2) 0.5532(17) 0.235(13) Uani 0.47(4) 1 d . . P B 2
F5A F 0.173(2) -0.0756(8) 0.5641(10) 0.130(6) Uani 0.53(4) 1 d . . P B 1
F5B F 0.267(3) -0.023(4) 0.544(2) 0.236(17) Uani 0.47(4) 1 d . . P B 2
F6A F 0.2822(13) 0.0144(11) 0.5227(9) 0.114(5) Uani 0.53(4) 1 d . . P B 1
F6B F 0.147(3) 0.023(2) 0.4843(12) 0.186(11) Uani 0.47(4) 1 d . . P B 2
F7A F 0.182(2) 0.198(2) 0.9625(17) 0.183(10) Uani 0.53(3) 1 d . . P C 1
F7B F 0.1205(11) 0.101(3) 0.9531(14) 0.201(15) Uani 0.47(3) 1 d . . P C 2
F8A F 0.290(2) 0.188(3) 1.0620(12) 0.225(14) Uani 0.53(3) 1 d . . P C 1
F8B F 0.244(3) 0.2279(9) 1.001(2) 0.167(13) Uani 0.47(3) 1 d . . P C 2
F9A F 0.144(2) 0.0767(10) 0.996(2) 0.179(11) Uani 0.53(3) 1 d . . P C 1
F9B F 0.233(2) 0.113(2) 1.0554(12) 0.145(9) Uani 0.47(3) 1 d . . P C 2
F10A F 0.3758(18) -0.1440(14) 0.9681(7) 0.112(5) Uani 0.52(4) 1 d . . P D 1
F10B F 0.333(4) -0.1570(17) 0.9560(18) 0.176(10) Uani 0.48(4) 1 d . . P D 2
F11A F 0.441(3) -0.1341(16) 0.881(2) 0.146(8) Uani 0.52(4) 1 d . . P D 1
F11B F 0.4746(11) -0.1191(12) 0.9123(10) 0.115(6) Uani 0.48(4) 1 d . . P D 2
F12A F 0.273(3) -0.1764(12) 0.8514(17) 0.193(11) Uani 0.52(4) 1 d . . P D 1
F12B F 0.3148(19) -0.1764(13) 0.8424(7) 0.114(5) Uani 0.48(4) 1 d . . P D 2
F13A F 0.9394(6) 0.2128(12) 0.8989(7) 0.124(4) Uani 0.61(2) 1 d . . P E 1
F13B F 0.920(2) 0.141(4) 0.8647(19) 0.188(15) Uani 0.39(2) 1 d . . P E 2
F14A F 0.8561(18) 0.0647(11) 0.8668(11) 0.173(9) Uani 0.61(2) 1 d . . P E 1
F14B F 0.7995(15) 0.061(2) 0.9035(18) 0.172(11) Uani 0.39(2) 1 d . . P E 2
F15A F 0.8328(7) 0.1520(12) 0.9559(6) 0.115(4) Uani 0.61(2) 1 d . . P E 1
F15B F 0.865(4) 0.206(3) 0.948(2) 0.27(2) Uani 0.39(2) 1 d . . P E 2
F16A F 0.7701(17) 0.194(3) 0.6118(10) 0.180(10) Uani 0.55(2) 1 d . . P F 1
F16B F 0.7936(11) 0.2749(17) 0.6434(10) 0.135(6) Uani 0.45(2) 1 d . . P F 2
F17A F 0.678(3) 0.2883(14) 0.6167(14) 0.217(13) Uani 0.55(2) 1 d . . P F 1
F17B F 0.6236(16) 0.245(3) 0.5905(11) 0.144(10) Uani 0.45(2) 1 d . . P F 2
F18A F 0.6045(12) 0.1500(18) 0.5728(7) 0.149(6) Uani 0.55(2) 1 d . . P F 1
F18B F 0.689(5) 0.1345(11) 0.5874(17) 0.221(17) Uani 0.45(2) 1 d . . P F 2
F19A F 0.7823(16) 0.484(3) 1.0729(15) 0.172(8) Uani 0.55(4) 1 d . . P G 1
F19B F 0.750(3) 0.443(4) 1.0807(18) 0.206(17) Uani 0.45(4) 1 d . . P G 2
F20A F 0.639(3) 0.4072(18) 1.0952(10) 0.187(12) Uani 0.55(4) 1 d . . P G 1
F20B F 0.6101(19) 0.434(2) 1.0922(11) 0.142(10) Uani 0.45(4) 1 d . . P G 2
F21A F 0.6583(14) 0.5507(12) 1.0851(8) 0.130(6) Uani 0.55(4) 1 d . . P G 1
F21B F 0.715(5) 0.5616(17) 1.0837(13) 0.240(16) Uani 0.45(4) 1 d . . P G 2
F22A F 0.4821(10) 0.5393(8) 0.7496(7) 0.183(9) Uani 0.69(3) 1 d D . P H 1
F22B F 0.495(3) 0.586(3) 0.790(3) 0.28(3) Uani 0.31(3) 1 d D . P H 2
F23A F 0.611(2) 0.6420(6) 0.8351(7) 0.237(11) Uani 0.69(3) 1 d D . P H 1
F23B F 0.6694(19) 0.6225(16) 0.8302(18) 0.175(13) Uani 0.31(3) 1 d D . P H 2
F24A F 0.6508(14) 0.5489(15) 0.7635(10) 0.226(10) Uani 0.69(3) 1 d D . P H 1
F24B F 0.576(4) 0.5191(13) 0.7290(13) 0.21(2) Uani 0.31(3) 1 d D . P H 2
N1 N 0.2483(3) 0.6629(3) 0.6504(2) 0.0762(10) Uani 1 1 d . . . . .
N2 N -0.0061(3) 0.5535(3) 0.6948(2) 0.0754(10) Uani 1 1 d . . . . .
N3 N -0.2644(3) 0.4385(2) 0.5361(2) 0.0659(8) Uani 1 1 d . . . . .
Na1 Na 0.03964(11) 0.38484(11) 0.52534(9) 0.0626(4) Uani 1 1 d . . . . .
O1 O 0.0272(3) 0.6343(2) 0.60653(18) 0.0827(9) Uani 1 1 d . . . . .
O1W O 0.0908(4) 0.2543(3) 0.4794(3) 0.1275(15) Uani 1 1 d . . . . .
O2 O -0.1009(2) 0.4164(2) 0.55909(19) 0.0770(8) Uani 1 1 d . . . . .
O3 O -0.1902(2) 0.4865(2) 0.41509(18) 0.0746(8) Uani 1 1 d . . . . .
C1SA C -0.0179(6) -0.0682(6) 0.7539(6) 0.286(16) Uani 0.5 1 d . U P I 1
H1SA H -0.011612 -0.028893 0.802506 0.343 Uiso 0.5 1 calc R . P I 1
Cl1A Cl -0.0901(8) -0.0236(13) 0.6782(12) 0.419(11) Uani 0.5 1 d G U P I 1
Cl2A Cl -0.0932(8) -0.1884(8) 0.7516(10) 0.378(9) Uani 0.5 1 d G U P I 1
Cl3A Cl 0.1194(5) -0.0572(9) 0.7520(5) 0.271(5) Uani 0.5 1 d G U P I 1
C1SB C 0.0262(6) -0.0698(5) 0.7702(4) 0.231(12) Uani 0.5 1 d . U P J 2
H1SB H 0.097456 -0.023553 0.802528 0.277 Uiso 0.5 1 calc R . P J 2
Cl1B Cl -0.0447(11) -0.0081(8) 0.7088(7) 0.297(7) Uani 0.5 1 d G U P J 2
Cl2B Cl -0.0489(10) -0.1145(7) 0.8324(6) 0.274(5) Uani 0.5 1 d G U P J 2
Cl3B Cl 0.0551(10) -0.1625(8) 0.7165(4) 0.306(6) Uani 0.5 1 d G U P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 B1 C36 102.9(3) . . ?
C28 B1 C44 112.9(3) . . ?
C28 B1 C52 111.7(3) . . ?
C36 B1 C44 115.3(3) . . ?
C36 B1 C52 112.3(3) . . ?
C52 B1 C44 102.0(3) . . ?
N1 C1 C2 111.5(4) . . ?
N2 C2 C1 119.6(4) . . ?
O1 C2 C1 119.8(4) . . ?
O1 C2 N2 120.6(4) . . ?
N1 C3 C4 114.9(4) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 C9 118.8(5) . . ?
C9 C4 C3 119.8(5) . . ?
C4 C5 C6 120.5(7) . . ?
C7 C6 C5 121.5(8) . . ?
C6 C7 C8 119.9(7) . . ?
C7 C8 C9 119.4(8) . . ?
C4 C9 C8 119.8(8) . . ?
C11 C10 N2 111.3(3) . . ?
N3 C11 C10 115.2(3) . . ?
O2 C11 C10 124.9(4) . . ?
O2 C11 N3 119.8(4) . . ?
N2 C12 C13 112.6(4) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 C18 117.6(5) . . ?
C18 C13 C12 121.1(5) . . ?
C13 C14 C15 122.5(8) . . ?
C16 C15 C14 119.0(9) . . ?
C15 C16 C17 121.9(8) . . ?
C18 C17 C16 118.1(9) . . ?
C13 C18 C17 120.8(8) . . ?
C20 C19 N3 111.0(3) . . ?
N1 C20 C19 114.8(4) 2_566 . ?
O3 C20 C19 123.8(4) . . ?
O3 C20 N1 121.4(4) . 2_566 ?
N3 C21 C22 116.1(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 C27 117.7(4) . . ?
C27 C22 C21 121.8(4) . . ?
C22 C23 C24 120.7(5) . . ?
C25 C24 C23 121.3(6) . . ?
C26 C25 C24 118.2(6) . . ?
C25 C26 C27 122.2(6) . . ?
C26 C27 C22 119.9(5) . . ?
C29 C28 B1 121.6(3) . . ?
C33 C28 B1 122.8(3) . . ?
C33 C28 C29 115.1(4) . . ?
C30 C29 C28 122.3(4) . . ?
C29 C30 C34 118.6(5) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 C34 120.5(5) . . ?
C30 C31 C32 118.9(4) . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 C35 120.6(4) . . ?
C33 C32 C35 119.4(4) . . ?
C28 C33 C32 122.8(3) . . ?
F1A C34 C30 109.9(7) . . ?
F1B C34 C30 117.1(10) . . ?
F1B C34 F2B 111(3) . . ?
F1B C34 F3B 106.4(17) . . ?
F2A C34 C30 115.3(6) . . ?
F2A C34 F1A 102.6(11) . . ?
F2A C34 F3A 111.0(9) . . ?
F2B C34 C30 110.0(16) . . ?
F2B C34 F3B 101(2) . . ?
F3A C34 C30 112.5(6) . . ?
F3A C34 F1A 104.7(10) . . ?
F3B C34 C30 110.5(8) . . ?
F4A C35 C32 112.5(9) . . ?
F4A C35 F6A 104.6(15) . . ?
F4B C35 C32 108.4(15) . . ?
F5A C35 C32 114.9(9) . . ?
F5A C35 F4A 108.7(13) . . ?
F5A C35 F6A 103.5(10) . . ?
F5B C35 C32 117.4(10) . . ?
F5B C35 F4B 106.4(19) . . ?
F5B C35 F6B 109(2) . . ?
F6A C35 C32 111.7(8) . . ?
F6B C35 C32 114.9(13) . . ?
F6B C35 F4B 98.6(18) . . ?
C37 C36 B1 119.4(3) . . ?
C41 C36 B1 124.4(3) . . ?
C41 C36 C37 115.7(3) . . ?
C38 C37 C36 122.9(4) . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 C42 119.6(4) . . ?
C39 C38 C42 119.6(4) . . ?
C40 C39 C38 118.0(4) . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C43 119.2(4) . . ?
C41 C40 C43 120.0(4) . . ?
C36 C41 C40 121.8(3) . . ?
F7A C42 C38 113.7(9) . . ?
F7A C42 F8A 105.7(15) . . ?
F7B C42 C38 108.7(9) . . ?
F8A C42 C38 110.1(9) . . ?
F8B C42 C38 113.7(8) . . ?
F8B C42 F7B 105.5(17) . . ?
F8B C42 F9B 112.1(14) . . ?
F9A C42 C38 114.4(8) . . ?
F9A C42 F7A 102.1(14) . . ?
F9A C42 F8A 110.3(15) . . ?
F9B C42 C38 113.1(8) . . ?
F9B C42 F7B 102.9(14) . . ?
F10A C43 C40 113.9(9) . . ?
F10A C43 F12A 108.4(15) . . ?
F10B C43 C40 113.0(11) . . ?
F10B C43 F11B 109.6(19) . . ?
F11A C43 C40 115.7(9) . . ?
F11A C43 F10A 107.7(16) . . ?
F11A C43 F12A 103.4(13) . . ?
F11B C43 C40 111.0(9) . . ?
F12A C43 C40 107.1(11) . . ?
F12B C43 C40 116.8(9) . . ?
F12B C43 F10B 104.7(18) . . ?
F12B C43 F11B 100.9(11) . . ?
C45 C44 B1 121.9(3) . . ?
C49 C44 B1 121.5(3) . . ?
C49 C44 C45 116.0(3) . . ?
C46 C45 C44 122.4(4) . . ?
C45 C46 C50 120.7(4) . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 C50 119.0(4) . . ?
C46 C47 C48 118.4(4) . . ?
C47 C48 C49 121.3(4) . . ?
C47 C48 C51 120.0(4) . . ?
C49 C48 C51 118.7(4) . . ?
C44 C49 C48 121.6(3) . . ?
F13A C50 C46 110.5(7) . . ?
F13B C50 C46 114.2(11) . . ?
F13B C50 F14B 107.8(17) . . ?
F13B C50 F15B 114(2) . . ?
F14A C50 C46 114.3(6) . . ?
F14A C50 F13A 105.6(10) . . ?
F14A C50 F15A 109.2(11) . . ?
F14B C50 C46 108.6(8) . . ?
F15A C50 C46 115.2(6) . . ?
F15A C50 F13A 100.8(8) . . ?
F15B C50 C46 106.3(12) . . ?
F15B C50 F14B 105(2) . . ?
F16A C51 C48 118.6(7) . . ?
F16A C51 F17A 111.9(13) . . ?
F16A C51 F18A 102.5(12) . . ?
F16B C51 C48 107.2(8) . . ?
F17A C51 C48 111.7(9) . . ?
F17A C51 F18A 99.0(13) . . ?
F17B C51 C48 116.8(7) . . ?
F17B C51 F16B 103.6(12) . . ?
F18A C51 C48 110.9(6) . . ?
F18B C51 C48 112.9(9) . . ?
F18B C51 F16B 106.2(15) . . ?
F18B C51 F17B 109.2(19) . . ?
C53 C52 B1 124.1(4) . . ?
C53 C52 C57 115.1(4) . . ?
C57 C52 B1 120.5(3) . . ?
C52 C53 C54 122.4(4) . . ?
C53 C54 C58 119.3(5) . . ?
C55 C54 C53 120.9(4) . . ?
C55 C54 C58 119.8(5) . . ?
C54 C55 C56 118.7(5) . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 C59 121.6(5) . . ?
C57 C56 C59 118.1(5) . . ?
C52 C57 C56 122.7(4) . . ?
F19A C58 C54 110.4(12) . . ?
F19B C58 C54 115.8(15) . . ?
F19B C58 F20B 100(2) . . ?
F19B C58 F21B 102(2) . . ?
F20A C58 C54 115.0(10) . . ?
F20A C58 F19A 103(2) . . ?
F20B C58 C54 111.9(12) . . ?
F20B C58 F21B 111(2) . . ?
F21A C58 C54 111.0(9) . . ?
F21A C58 F19A 109.0(19) . . ?
F21A C58 F20A 107.8(15) . . ?
F21B C58 C54 115.5(12) . . ?
F22A C59 C56 112.9(8) . . ?
F22A C59 F23A 104.4(11) . . ?
F22A C59 F24A 110.0(11) . . ?
F22B C59 C56 112.1(16) . . ?
F22B C59 F23B 108.0(17) . . ?
F22B C59 F24B 105.6(17) . . ?
F23A C59 C56 114.7(8) . . ?
F23B C59 C56 108.5(14) . . ?
F23B C59 F24B 106.3(17) . . ?
F24A C59 C56 111.1(9) . . ?
F24A C59 F23A 103.2(13) . . ?
F24B C59 C56 116.0(10) . . ?
C34 F1B Na1 148(2) . . ?
C34 F3A Na1 125.5(11) . . ?
C1 N1 C3 118.4(4) . . ?
C20 N1 C1 115.0(4) 2_566 . ?
C20 N1 C3 123.9(4) 2_566 . ?
C2 N2 C10 118.1(4) . . ?
C2 N2 C12 125.8(4) . . ?
C12 N2 C10 115.1(4) . . ?
C11 N3 C19 115.9(3) . . ?
C11 N3 C21 126.8(4) . . ?
C21 N3 C19 117.1(3) . . ?
F3A Na1 Na1 129.8(2) . 2_566 ?
O1 Na1 F1B 139.2(8) 2_566 . ?
O1 Na1 F3A 159.6(2) 2_566 . ?
O1 Na1 Na1 70.41(9) 2_566 2_566 ?
O1 Na1 O1W 77.06(15) 2_566 . ?
O1W Na1 F1B 72.6(5) . . ?
O1W Na1 F3A 82.7(2) . . ?
O1W Na1 Na1 144.72(15) . 2_566 ?
O2 Na1 F1B 86.7(4) . . ?
O2 Na1 F3A 93.59(18) . . ?
O2 Na1 Na1 61.21(9) . 2_566 ?
O2 Na1 O1 100.37(13) . 2_566 ?
O2 Na1 O1W 140.45(17) . . ?
O3 Na1 F1B 101.1(8) 2_566 . ?
O3 Na1 F3A 74.7(3) 2_566 . ?
O3 Na1 Na1 72.52(10) 2_566 2_566 ?
O3 Na1 O1 114.97(13) 2_566 2_566 ?
O3 Na1 O1W 110.93(17) 2_566 . ?
O3 Na1 O2 105.85(14) 2_566 . ?
C2 O1 Na1 150.9(3) . 2_566 ?
C11 O2 Na1 163.6(3) . . ?
C20 O3 Na1 149.5(3) . 2_566 ?
Cl1A C1SA Cl2A 111.4 . . ?
Cl1A C1SA Cl3A 111.4 . . ?
Cl3A C1SA Cl2A 111.4 . . ?
Cl1B C1SB Cl2B 111.3 . . ?
Cl1B C1SB Cl3B 111.4 . . ?
Cl3B C1SB Cl2B 111.4 . . ?
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
B1 C28 1.634(6) . ?
B1 C36 1.635(6) . ?
B1 C44 1.640(5) . ?
B1 C52 1.637(6) . ?
C1 C2 1.498(6) . ?
C1 N1 1.493(6) . ?
C2 N2 1.291(6) . ?
C2 O1 1.255(5) . ?
C3 C4 1.499(6) . ?
C3 N1 1.496(6) . ?
C4 C5 1.354(8) . ?
C4 C9 1.383(8) . ?
C5 C6 1.378(9) . ?
C6 C7 1.320(14) . ?
C7 C8 1.377(14) . ?
C8 C9 1.392(11) . ?
C10 C11 1.473(6) . ?
C10 N2 1.517(5) . ?
C11 N3 1.310(5) . ?
C11 O2 1.242(5) . ?
C12 C13 1.487(6) . ?
C12 N2 1.461(6) . ?
C13 C14 1.341(8) . ?
C13 C18 1.365(8) . ?
C14 C15 1.377(9) . ?
C15 C16 1.297(14) . ?
C16 C17 1.378(14) . ?
C17 C18 1.378(12) . ?
C19 C20 1.487(6) . ?
C19 N3 1.531(6) . ?
C20 N1 1.314(5) 2_566 ?
C20 O3 1.225(5) . ?
C21 C22 1.496(6) . ?
C21 N3 1.466(4) . ?
C22 C23 1.368(6) . ?
C22 C27 1.391(6) . ?
C23 C24 1.386(8) . ?
C24 C25 1.356(10) . ?
C25 C26 1.349(9) . ?
C26 C27 1.375(7) . ?
C28 C29 1.400(5) . ?
C28 C33 1.386(5) . ?
C29 C30 1.387(6) . ?
C30 C31 1.359(7) . ?
C30 C34 1.508(6) . ?
C31 C32 1.379(6) . ?
C32 C33 1.393(5) . ?
C32 C35 1.488(7) . ?
C34 F1A 1.360(12) . ?
C34 F1B 1.207(18) . ?
C34 F2A 1.255(11) . ?
C34 F2B 1.27(3) . ?
C34 F3A 1.275(9) . ?
C34 F3B 1.41(2) . ?
C35 F4A 1.304(16) . ?
C35 F4B 1.41(3) . ?
C35 F5A 1.283(13) . ?
C35 F5B 1.180(19) . ?
C35 F6A 1.345(14) . ?
C35 F6B 1.28(2) . ?
C36 C37 1.397(5) . ?
C36 C41 1.387(5) . ?
C37 C38 1.367(6) . ?
C38 C39 1.380(6) . ?
C38 C42 1.515(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.396(6) . ?
C40 C43 1.498(6) . ?
C42 F7A 1.268(15) . ?
C42 F7B 1.322(17) . ?
C42 F8A 1.311(17) . ?
C42 F8B 1.237(15) . ?
C42 F9A 1.263(15) . ?
C42 F9B 1.265(13) . ?
C43 F10A 1.274(14) . ?
C43 F10B 1.30(2) . ?
C43 F11A 1.230(17) . ?
C43 F11B 1.382(17) . ?
C43 F12A 1.36(2) . ?
C43 F12B 1.254(16) . ?
C44 C45 1.395(5) . ?
C44 C49 1.389(5) . ?
C45 C46 1.390(6) . ?
C46 C47 1.374(6) . ?
C46 C50 1.500(7) . ?
C47 C48 1.375(6) . ?
C48 C49 1.390(5) . ?
C48 C51 1.496(7) . ?
C50 F13A 1.364(11) . ?
C50 F13B 1.234(15) . ?
C50 F14A 1.279(11) . ?
C50 F14B 1.32(2) . ?
C50 F15A 1.309(12) . ?
C50 F15B 1.28(3) . ?
C51 F16A 1.241(10) . ?
C51 F16B 1.385(12) . ?
C51 F17A 1.286(16) . ?
C51 F17B 1.272(14) . ?
C51 F18A 1.317(15) . ?
C51 F18B 1.258(13) . ?
C52 C53 1.387(6) . ?
C52 C57 1.387(6) . ?
C53 C54 1.390(6) . ?
C54 C55 1.359(7) . ?
C54 C58 1.506(7) . ?
C55 C56 1.369(7) . ?
C56 C57 1.390(6) . ?
C56 C59 1.487(9) . ?
C58 F19A 1.36(2) . ?
C58 F19B 1.22(3) . ?
C58 F20A 1.32(2) . ?
C58 F20B 1.24(2) . ?
C58 F21A 1.307(13) . ?
C58 F21B 1.28(2) . ?
C59 F22A 1.290(11) . ?
C59 F22B 1.296(14) . ?
C59 F23A 1.323(10) . ?
C59 F23B 1.305(14) . ?
C59 F24A 1.314(12) . ?
C59 F24B 1.319(13) . ?
F1B Na1 2.558(16) . ?
F3A Na1 2.745(13) . ?
Na1 Na1 3.999(4) 2_566 ?
Na1 O1 2.314(4) 2_566 ?
Na1 O1W 2.358(4) . ?
Na1 O2 2.251(3) . ?
Na1 O3 2.250(4) 2_566 ?
C1SA Cl1A 1.7830 . ?
C1SA Cl2A 1.7837 . ?
C1SA Cl3A 1.7834 . ?
C1SB Cl1B 1.7831 . ?
C1SB Cl2B 1.7841 . ?
C1SB Cl3B 1.7834 . ?
