# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_011hmt23_auto
_database_code_depnum_ccdc_archive 'CCDC 2348225'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H68 I2 N6 Na O9, I [+ solvents]'
_chemical_formula_sum            'C58 H68 I3 N6 Na O9'
_chemical_formula_weight         1396.87
_chemical_melting_point          ?
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'
I I -0.3257 6.8362 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   21.3809(4)
_cell_length_b                   11.8823(2)
_cell_length_c                   26.6796(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.995(2)
_cell_angle_gamma                90
_cell_volume                     6653.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22699
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      75.9200
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    11.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.447
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  26.00   1.00    4.00    --  -42.41  19.00 -90.00   29
  2  ω    -22.00   3.00   1.00    4.00    --  -42.41  38.00-150.00   25
  3  ω      2.00  35.00   1.00    4.00    --  -42.41  19.00   0.00   33
  4  ω   -112.00 -61.00   1.00    4.00    --  -42.41 178.00-180.00   51
  5  ω     -5.00  36.00   1.00    4.00    --  -42.41  19.00 -30.00   41
  6  ω    -27.00  28.00   1.00    4.00    --  -42.41  57.00-150.00   55
  7  ω     -5.00  36.00   1.00    4.00    --  -42.41  19.00 120.00   41
  8  ω     43.00  72.00   1.00   17.50    --  111.00 -45.00 -90.00   29
  9  ω     52.00  96.00   1.00   17.50    --  111.00 -77.00-150.00   44
 10  ω     40.00  69.00   1.00   17.50    --  111.00 -45.00 -60.00   29
 11  ω    121.00 152.00   1.00   17.50    --  111.00  15.00 -30.00   31
 12  ω     66.00  93.00   1.00   17.50    --  111.00  15.00  90.00   27
 13  ω     71.00  98.00   1.00   17.50    --  111.00-125.00   0.00   27
 14  ω     41.00  71.00   1.00   17.50    --  111.00 -45.00-120.00   30
 15  ω    104.00 172.00   1.00   17.50    --  111.00  77.00 -30.00   68
 16  ω     40.00  69.00   1.00   17.50    --  111.00 -45.00  30.00   29
 17  ω     49.00  74.00   1.00   17.50    --  111.00 -61.00 -90.00   25
 18  ω     40.00  69.00   1.00   17.50    --  111.00 -45.00-150.00   29
 19  ω     51.00 106.00   1.00   17.50    --  111.00 -96.00-149.00   55
 20  ω     67.00  96.00   1.00   17.50    --  111.00  15.00 -30.00   29
 21  ω     40.00  65.00   1.00   17.50    --  111.00 -45.00 -30.00   25
 22  ω     71.00 108.00   1.00   17.50    --  111.00-125.00 -30.00   37
 23  ω    136.00 161.00   1.00   17.50    --  111.00  77.00 -60.00   25
 24  ω    111.00 160.00   1.00   17.50    --  111.00  77.00-150.00   49
 25  ω     40.00  72.00   1.00   17.50    --  111.00 -45.00-180.00   32
 26  ω    137.00 169.00   1.00   17.50    --  111.00  15.00  90.00   32
 27  ω     44.00  71.00   1.00   17.50    --  111.00 -45.00 120.00   27
 28  ω     57.00  89.00   1.00   17.50    --  111.00 -61.00-150.00   32
 29  ω    112.00 175.00   1.00   17.50    --  111.00  77.00 -90.00   63
 30  ω     -4.00  31.00   1.00    4.00    --  -42.41  19.00  60.00   35
 31  ω      6.00  33.00   1.00    4.00    --  -42.41  19.00 -90.00   27
 32  ω    -22.00   3.00   1.00    4.00    --  -42.41  38.00-180.00   25
 33  ω     -1.00  24.00   1.00    4.00    --  -42.41  19.00  30.00   25
 34  ω     78.00 129.00   1.00    4.00    --   42.41 178.00  60.00   51
 35  ω    102.00 129.00   1.00    4.00    --   42.41 178.00-180.00   27
 36  ω     63.00 128.00   1.00    4.00    --   42.41-178.00-150.00   65
 37  ω     41.00  69.00   1.00   17.50    --  111.00-125.00 150.00   28
 38  ω     73.00 112.00   1.00   17.50    --  111.00-125.00 120.00   39
 39  ω     70.00 110.00   1.00   17.50    --  111.00-115.00-159.99   40
 40  ω     89.00 159.00   1.00   17.50    --  111.00  45.00-150.00   70
 41  ω    130.00 158.00   1.00   17.50    --  111.00  45.00 -90.00   28
 42  ω     53.00  92.00   1.00   17.50    --  111.00 -61.00  90.00   39
 43  ω     51.00  78.00   1.00   17.50    --  111.00-125.00 -90.00   27
 44  ω     79.00 106.00   1.00   17.50    --  111.00 -95.00   0.00   27
 45  ω     45.00  84.00   1.00   17.50    --  111.00 -77.00  90.00   39
 46  ω    132.00 161.00   1.00   17.50    --  111.00  61.00  30.00   29
 47  ω    153.00 178.00   1.00   17.50    --  111.00  30.00   0.00   25
 48  ω     52.00  90.00   1.00   17.50    --  111.00 -61.00 -30.00   38
 49  ω    102.00 127.00   1.00   17.50    --  111.00 -77.00  90.00   25
 50  ω    100.00 144.00   1.00   17.50    --  111.00  30.00 150.00   44
 51  ω     80.00 112.00   1.00   17.50    --  111.00-125.00  30.00   32
 52  ω     91.00 128.00   1.00   17.50    --  111.00  30.00   0.00   37
 53  ω     43.00 109.00   1.00   17.50    --  111.00-125.00  90.00   66
 54  ω     86.00 111.00   1.00   17.50    --  111.00-125.00 150.00   25
 55  ω     99.00 125.00   1.00   17.50    --  111.00  61.00  30.00   26
 56  ω    103.00 133.00   1.00   17.50    --  111.00  30.00-180.00   30
 57  ω     85.00 112.00   1.00   17.50    --  111.00-125.00-180.00   27
 58  ω     97.00 124.00   1.00   17.50    --  111.00-140.00 -36.17   27
 59  ω     90.00 116.00   1.00   17.50    --  111.00-129.00  -0.49   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10393
_reflns_number_total             13822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         13822
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+14.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-O8
 1.4 with sigma of 0.02
 C51-O11
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C49) = Uanis(O9) = Uanis(C60) = Uanis(C48) = Uanis(O7) = Uanis(C47) =
Uanis(C61) = Uanis(C50) = Uanis(O8) = Uanis(O11) = Uanis(C51) = Uanis(C62) =
Uanis(C63) = Uanis(C52) = Uanis(O10) = Uanis(O15) = Uanis(C53) = Uanis(C64)
Uanis(C1) = Uanis(C2) = Uanis(C4) = Uanis(C3)
Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C58) = Uanis(C57) = Uanis(C59)
4. Others
 Sof(O10)=Sof(O7)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(O8)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C50)=Sof(H50A)=Sof(H50B)=1-FVAR(1)
 Sof(O11)=Sof(O9)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(O15)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C39(H39A,H39B), C25(H25A,H25B), C40(H40A,H40B), C32(H32A,H32B),
 C37(H37A,H37B), C38(H38A,H38B), C36(H36A,H36B), C20(H20A,H20B), C52(H52A,H52B),
  C35(H35A,H35B), C53(H53A,H53B), C47(H47A,H47B), C48(H48A,H48B), C51(H51A,
 H51B), C50(H50A,H50B), C61(H61A,H61B), C60(H60A,H60B), C64(H64A,H64B),
 C62(H62A,H62B), C63(H63A,H63B), C49(H49A,H49B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C6(H6), C18(H18), C15(H15), C16(H16), C19(H19), C27(H27),
 C31(H31), C28(H28), C42(H42), C46(H46), C59(H59), C30(H30), C55(H55), C45(H45),
  C58(H58), C43(H43), C56(H56)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.81886(2) 0.20195(3) 0.43873(2) 0.04645(9) Uani 1 1 d . . . . .
I2 I 0.64835(2) 0.09554(3) 0.45221(2) 0.05151(10) Uani 1 1 d . . . . .
I3 I 0.72883(2) 0.00603(3) 0.35861(2) 0.06009(12) Uani 1 1 d . . . . .
Na1 Na 0.59289(10) 0.5772(2) 0.30888(8) 0.0531(5) Uani 1 1 d . . . . .
O2 O 0.5495(2) 0.6214(4) 0.22546(15) 0.0558(9) Uani 1 1 d . . . . .
O3 O 0.67946(19) 0.6321(3) 0.26386(16) 0.0535(9) Uani 1 1 d . . . . .
O1 O 0.4815(2) 0.5089(4) 0.28667(17) 0.0624(11) Uani 1 1 d . . . . .
O6 O 0.5668(2) 0.7605(4) 0.36029(19) 0.0690(12) Uani 1 1 d . . . . .
O4 O 0.6355(2) 0.3885(4) 0.3290(2) 0.0678(12) Uani 1 1 d . . . . .
O5 O 0.6344(2) 0.5663(5) 0.39639(17) 0.0700(12) Uani 1 1 d . . . . .
N3 N 0.9014(2) 0.4033(4) 0.47867(17) 0.0505(10) Uani 1 1 d . . . . .
N4 N 0.5443(2) 0.1639(5) 0.50926(19) 0.0572(12) Uani 1 1 d . . . . .
N1 N 0.8881(3) 0.4469(5) 0.5539(2) 0.0618(13) Uani 1 1 d . . . . .
N2 N 0.9200(3) 0.4733(5) 0.5183(2) 0.0621(13) Uani 1 1 d . . . . .
N6 N 0.5855(3) 0.2453(5) 0.5802(2) 0.0640(14) Uani 1 1 d . . . . .
C33 C 0.6075(3) 0.1690(5) 0.5102(2) 0.0502(12) Uani 1 1 d . . . . .
C8 C 0.7416(2) 0.2827(4) 0.5451(2) 0.0431(11) Uani 1 1 d . . . . .
H8 H 0.729151 0.279599 0.508994 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6990(3) 0.2523(5) 0.5780(2) 0.0469(11) Uani 1 1 d . . . . .
C14 C 0.8688(3) 0.4902(4) 0.3944(2) 0.0460(11) Uani 1 1 d . . . . .
N5 N 0.5311(3) 0.2130(6) 0.5525(2) 0.0706(16) Uani 1 1 d . . . . .
C12 C 0.8568(3) 0.3305(5) 0.4889(2) 0.0460(11) Uani 1 1 d . . . . .
C11 C 0.8477(3) 0.3597(5) 0.5371(2) 0.0503(12) Uani 1 1 d . . . . .
C10 C 0.7182(3) 0.2576(5) 0.6306(2) 0.0504(12) Uani 1 1 d . . . . .
H10 H 0.688874 0.236457 0.651511 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8209(3) 0.3230(5) 0.6221(2) 0.0511(12) Uani 1 1 d . . . . .
H6 H 0.862630 0.347694 0.636858 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9199(3) 0.4261(5) 0.4298(2) 0.0481(12) Uani 1 1 d . . . . .
H13A H 0.928130 0.354037 0.413571 0.058 Uiso 1 1 calc R U . . .
H13B H 0.959871 0.470372 0.435626 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7792(3) 0.2930(5) 0.6541(2) 0.0503(12) Uani 1 1 d . . . . .
C18 C 0.8115(3) 0.5274(6) 0.3091(3) 0.0638(16) Uani 1 1 d . . . . .
H18 H 0.804088 0.509629 0.273698 0.077 Uiso 1 1 calc R U . . .
C7 C 0.8035(3) 0.3178(5) 0.5691(2) 0.0493(12) Uani 1 1 d . . . . .
C15 C 0.8348(3) 0.5763(6) 0.4119(3) 0.0618(15) Uani 1 1 d . . . . .
H15 H 0.842132 0.593863 0.447318 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6335(3) 0.2204(5) 0.5557(2) 0.0509(12) Uani 1 1 d . . . . .
C22 C 0.5927(3) 0.6408(5) 0.1924(2) 0.0587(14) Uani 1 1 d . . . . .
H22A H 0.572297 0.687485 0.163107 0.070 Uiso 1 1 calc R U . . .
H22B H 0.605627 0.568389 0.179130 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7901(3) 0.6369(6) 0.3777(3) 0.0677(17) Uani 1 1 d . . . . .
H16 H 0.766910 0.695341 0.390248 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4583(3) 0.4200(6) 0.3620(3) 0.0605(15) Uani 1 1 d . . . . .
C19 C 0.8556(3) 0.4655(5) 0.3430(2) 0.0538(13) Uani 1 1 d . . . . .
H19 H 0.877248 0.404870 0.330516 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7982(4) 0.2993(8) 0.7129(3) 0.0810(10) Uani 1 1 d . . . . .
C17 C 0.7785(3) 0.6143(6) 0.3260(3) 0.0623(16) Uani 1 1 d . . . . .
C41 C 0.5054(4) 0.8782(5) 0.2965(3) 0.0657(17) Uani 1 1 d . . . . .
C21 C 0.6494(3) 0.6997(5) 0.2214(2) 0.0603(15) Uani 1 1 d . . . . .
H21A H 0.680031 0.714613 0.198592 0.072 Uiso 1 1 calc R U . . .
H21B H 0.636414 0.772827 0.233899 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4961(3) 0.5539(6) 0.2032(3) 0.0660(16) Uani 1 1 d . . . . .
H23A H 0.510255 0.476385 0.197542 0.079 Uiso 1 1 calc R U . . .
H23B H 0.475550 0.585785 0.169778 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4802(3) 0.2375(6) 0.4295(2) 0.0579(14) Uani 1 1 d . . . . .
C27 C 0.4730(3) 0.3140(6) 0.3452(2) 0.0634(16) Uani 1 1 d . . . . .
H27 H 0.475363 0.302853 0.310359 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4563(3) 0.4341(6) 0.4130(3) 0.0673(17) Uani 1 1 d . . . . .
H31 H 0.447653 0.506386 0.425298 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4505(3) 0.5526(7) 0.2385(3) 0.0710(18) Uani 1 1 d . . . . .
H24A H 0.435163 0.629924 0.242883 0.085 Uiso 1 1 calc R U . . .
H24B H 0.413344 0.505159 0.224227 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4840(3) 0.2255(6) 0.3788(3) 0.0631(15) Uani 1 1 d . . . . .
H28 H 0.494602 0.154001 0.366756 0.076 Uiso 1 1 calc R U . . .
C42 C 0.5290(4) 0.9118(6) 0.2540(3) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.571277 0.940065 0.258246 0.092 Uiso 1 1 calc R U . . .
O10 O 0.4945(10) 0.3064(13) 0.0675(6) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
C46 C 0.4421(4) 0.8452(7) 0.2892(3) 0.078(2) Uani 1 1 d . . . . .
H46 H 0.423526 0.827225 0.317798 0.093 Uiso 1 1 calc R U . . .
C59 C 0.6026(4) 0.3331(7) 0.1559(4) 0.0874(10) Uani 1 1 d . . . . .
H59 H 0.615341 0.369673 0.127789 0.105 Uiso 1 1 calc R U . . .
C30 C 0.4669(4) 0.3443(7) 0.4462(3) 0.0719(19) Uani 1 1 d . . . . .
H30 H 0.464992 0.355453 0.481161 0.086 Uiso 1 1 calc R U . . .
C55 C 0.5366(4) 0.2091(7) 0.1922(4) 0.0874(10) Uani 1 1 d . . . . .
H55 H 0.501500 0.159004 0.189163 0.105 Uiso 1 1 calc R U . . .
C39 C 0.6070(4) 0.7564(8) 0.4093(3) 0.077(2) Uani 1 1 d . . . . .
H39A H 0.590942 0.808654 0.432855 0.093 Uiso 1 1 calc R U . . .
H39B H 0.650730 0.779692 0.406763 0.093 Uiso 1 1 calc R U . . .
C45 C 0.4066(5) 0.8384(7) 0.2414(4) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.363682 0.813672 0.237146 0.103 Uiso 1 1 calc R U . . .
C25 C 0.4420(3) 0.5150(7) 0.3245(3) 0.0717(18) Uani 1 1 d . . . . .
H25A H 0.396554 0.509984 0.307739 0.086 Uiso 1 1 calc R U . . .
H25B H 0.448719 0.587954 0.342633 0.086 Uiso 1 1 calc R U . . .
C40 C 0.5473(4) 0.8754(7) 0.3480(4) 0.085(2) Uani 1 1 d . . . . .
H40A H 0.585322 0.923103 0.348117 0.102 Uiso 1 1 calc R U . . .
H40B H 0.524054 0.905123 0.373833 0.102 Uiso 1 1 calc R U . . .
C54 C 0.5505(4) 0.2599(7) 0.1470(4) 0.0874(10) Uani 1 1 d . . . . .
C58 C 0.6353(4) 0.3531(7) 0.2038(4) 0.0874(10) Uani 1 1 d . . . . .
H58 H 0.669706 0.405041 0.207841 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4922(3) 0.1406(7) 0.4664(2) 0.0640(17) Uani 1 1 d . . . . .
H32A H 0.452898 0.124666 0.479631 0.077 Uiso 1 1 calc R U . . .
H32B H 0.502732 0.072620 0.448184 0.077 Uiso 1 1 calc R U . . .
O7 O 0.4497(9) 0.7747(13) 0.1203(6) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
C37 C 0.6413(4) 0.4527(8) 0.4144(3) 0.087(2) Uani 1 1 d . . . . .
H37A H 0.598976 0.419667 0.415280 0.104 Uiso 1 1 calc R U . . .
H37B H 0.667261 0.450269 0.449318 0.104 Uiso 1 1 calc R U . . .
C43 C 0.4930(5) 0.9052(7) 0.2065(4) 0.083(2) Uani 1 1 d . . . . .
H43 H 0.510871 0.927898 0.178131 0.100 Uiso 1 1 calc R U . . .
C38 C 0.6076(4) 0.6408(9) 0.4289(3) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.633162 0.637747 0.463979 0.103 Uiso 1 1 calc R U . . .
H38B H 0.563611 0.616900 0.430253 0.103 Uiso 1 1 calc R U . . .
C57 C 0.6218(4) 0.3031(7) 0.2465(4) 0.0874(10) Uani 1 1 d . . . . .
C36 C 0.6733(3) 0.3882(7) 0.3784(4) 0.081(2) Uani 1 1 d . . . . .
H36A H 0.715266 0.422635 0.377431 0.098 Uiso 1 1 calc R U . . .
H36B H 0.680635 0.309763 0.390601 0.098 Uiso 1 1 calc R U . . .
C44 C 0.4315(5) 0.8666(7) 0.1983(3) 0.088(2) Uani 1 1 d . . . . .
C56 C 0.5730(4) 0.2307(7) 0.2408(4) 0.0874(10) Uani 1 1 d . . . . .
H56 H 0.562933 0.193691 0.269852 0.105 Uiso 1 1 calc R U . . .
C4 C 0.7891(4) 0.1842(7) 0.7354(3) 0.0810(10) Uani 1 1 d . . . . .
H4A H 0.812928 0.127776 0.719886 0.121 Uiso 1 1 calc R U . . .
H4B H 0.743761 0.164760 0.728446 0.121 Uiso 1 1 calc R U . . .
H4C H 0.804882 0.185931 0.772388 0.121 Uiso 1 1 calc R U . . .
C20 C 0.7351(4) 0.6891(7) 0.2892(4) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.722370 0.754324 0.308019 0.114 Uiso 1 1 calc R U . . .
H20B H 0.758774 0.718063 0.263424 0.114 Uiso 1 1 calc R U . . .
C2 C 0.8667(4) 0.3341(7) 0.7313(3) 0.0810(10) Uani 1 1 d . . . . .
H2A H 0.875135 0.341560 0.768515 0.121 Uiso 1 1 calc R U . . .
H2B H 0.874290 0.406432 0.715823 0.121 Uiso 1 1 calc R U . . .
H2C H 0.894988 0.276911 0.721299 0.121 Uiso 1 1 calc R U . . .
C52 C 0.4461(17) 0.374(2) 0.0847(9) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
H52A H 0.456300 0.391926 0.121623 0.120 Uiso 0.490(7) 1 calc R U P A 1
H52B H 0.402694 0.342662 0.075162 0.120 Uiso 0.490(7) 1 calc R U P A 1
C3 C 0.7545(4) 0.3797(7) 0.7329(3) 0.0810(10) Uani 1 1 d . . . . .
H3A H 0.710343 0.354249 0.722409 0.121 Uiso 1 1 calc R U . . .
H3B H 0.759039 0.454943 0.718927 0.121 Uiso 1 1 calc R U . . .
H3C H 0.765653 0.382386 0.770204 0.121 Uiso 1 1 calc R U . . .
C35 C 0.6649(5) 0.3231(8) 0.2978(4) 0.102(3) Uani 1 1 d . . . . .
H35A H 0.676851 0.249820 0.314569 0.122 Uiso 1 1 calc R U . . .
H35B H 0.704417 0.360799 0.292503 0.122 Uiso 1 1 calc R U . . .
C53 C 0.5118(13) 0.2171(18) 0.1050(8) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
H53A H 0.472902 0.185365 0.114590 0.120 Uiso 0.490(7) 1 calc R U P A 1
H53B H 0.534000 0.155974 0.090226 0.120 Uiso 0.490(7) 1 calc R U P A 1
C47 C 0.4033(13) 0.839(2) 0.1411(9) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
H47A H 0.363436 0.795412 0.138620 0.120 Uiso 0.490(7) 1 calc R U P A 1
H47B H 0.393365 0.909844 0.121548 0.120 Uiso 0.490(7) 1 calc R U P A 1
O8 O 0.4748(8) 0.5739(11) 0.0728(5) 0.1002(13) Uani 0.490(7) 1 d D . P A 1
C48 C 0.4231(13) 0.7495(18) 0.0674(8) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
H48A H 0.418173 0.819341 0.046785 0.120 Uiso 0.490(7) 1 calc R U P A 1
H48B H 0.380833 0.713488 0.064500 0.120 Uiso 0.490(7) 1 calc R U P A 1
C51 C 0.4267(13) 0.4875(14) 0.0548(8) 0.1002(13) Uani 0.490(7) 1 d D . P A 2
H51A H 0.383847 0.462595 0.037337 0.120 Uiso 0.490(7) 1 calc R U P A 2
H51B H 0.450550 0.499671 0.026937 0.120 Uiso 0.490(7) 1 calc R U P A 2
C50 C 0.4700(12) 0.6693(17) 0.0489(8) 0.1002(13) Uani 0.490(7) 1 d . . P A 1
H50A H 0.455705 0.655677 0.011886 0.120 Uiso 0.490(7) 1 calc R U P A 1
H50B H 0.512483 0.705308 0.053945 0.120 Uiso 0.490(7) 1 calc R U P A 1
O11 O 0.4160(8) 0.5855(10) 0.0667(5) 0.1002(13) Uani 0.510(7) 1 d D . P A 2
O9 O 0.4166(8) 0.7882(13) 0.1186(6) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
C61 C 0.4226(12) 0.6951(16) 0.0411(8) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
H61A H 0.406102 0.691219 0.003821 0.120 Uiso 0.510(7) 1 calc R U P A 2
H61B H 0.467295 0.721708 0.047461 0.120 Uiso 0.510(7) 1 calc R U P A 2
C60 C 0.3816(12) 0.7664(17) 0.0675(7) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
H60A H 0.371334 0.838022 0.048809 0.120 Uiso 0.510(7) 1 calc R U P A 2
H60B H 0.341275 0.726786 0.068979 0.120 Uiso 0.510(7) 1 calc R U P A 2
C64 C 0.5166(13) 0.2445(19) 0.0864(8) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
H64A H 0.546621 0.203526 0.068963 0.120 Uiso 0.510(7) 1 calc R U P A 2
H64B H 0.478454 0.196442 0.084782 0.120 Uiso 0.510(7) 1 calc R U P A 2
O15 O 0.4978(10) 0.3446(12) 0.0586(6) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
C62 C 0.4599(12) 0.4889(14) 0.0456(7) 0.1002(13) Uani 0.510(7) 1 d D . P A 1
H62A H 0.494738 0.469850 0.027376 0.120 Uiso 0.510(7) 1 calc R U P A 1
H62B H 0.421001 0.504424 0.019876 0.120 Uiso 0.510(7) 1 calc R U P A 1
C63 C 0.4501(16) 0.399(2) 0.0735(9) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
H63A H 0.414473 0.344083 0.070216 0.120 Uiso 0.510(7) 1 calc R U P A 2
H63B H 0.464013 0.412865 0.110537 0.120 Uiso 0.510(7) 1 calc R U P A 2
C49 C 0.3868(13) 0.8607(19) 0.1512(8) 0.1002(13) Uani 0.510(7) 1 d . . P A 2
H49A H 0.378627 0.936394 0.135880 0.120 Uiso 0.510(7) 1 calc R U P A 2
H49B H 0.345935 0.828145 0.156511 0.120 Uiso 0.510(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C12 2.091(5) . ?
I2 C33 2.104(5) . ?
Na1 O2 2.303(5) . ?
Na1 O3 2.478(4) . ?
Na1 O1 2.480(5) . ?
Na1 O6 2.688(5) . ?
Na1 O4 2.441(5) . ?
Na1 O5 2.338(5) . ?
O2 C22 1.413(7) . ?
O2 C23 1.427(8) . ?
O3 C21 1.437(7) . ?
O3 C20 1.423(9) . ?
O1 C24 1.427(9) . ?
O1 C25 1.436(8) . ?
O6 C39 1.422(9) . ?
O6 C40 1.447(10) . ?
O4 C36 1.410(10) . ?
O4 C35 1.376(10) . ?
O5 C37 1.431(10) . ?
O5 C38 1.434(9) . ?
N3 N2 1.344(7) . ?
N3 C12 1.354(7) . ?
N3 C13 1.459(7) . ?
N4 C33 1.350(7) . ?
N4 N5 1.369(7) . ?
N4 C32 1.462(8) . ?
N1 N2 1.310(7) . ?
N1 C11 1.368(8) . ?
N6 N5 1.310(8) . ?
N6 C34 1.352(7) . ?
C33 C34 1.378(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(7) . ?
C8 C7 1.418(8) . ?
C9 C10 1.387(8) . ?
C9 C34 1.462(8) . ?
C14 C13 1.507(8) . ?
C14 C15 1.387(8) . ?
C14 C19 1.378(8) . ?
C12 C11 1.379(8) . ?
C11 C7 1.477(7) . ?
C10 H10 0.9500 . ?
C10 C5 1.399(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(7) . ?
C6 C7 1.393(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 C1 1.547(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(9) . ?
C18 C17 1.375(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.482(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(10) . ?
C26 C27 1.393(10) . ?
C26 C31 1.380(9) . ?
C26 C25 1.505(10) . ?
C19 H19 0.9500 . ?
C1 C4 1.520(12) . ?
C1 C2 1.510(12) . ?
C1 C3 1.503(11) . ?
C17 C20 1.505(10) . ?
C41 C42 1.386(10) . ?
C41 C46 1.386(10) . ?
C41 C40 1.490(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.480(10) . ?
C29 C28 1.378(9) . ?
C29 C30 1.393(10) . ?
C29 C32 1.506(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 H28 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.353(13) . ?
O10 C52 1.45(3) . ?
O10 C53 1.46(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.356(12) . ?
C59 H59 0.9500 . ?
C59 C54 1.397(12) . ?
C59 C58 1.356(13) . ?
C30 H30 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.429(13) . ?
C55 C56 1.404(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.469(13) . ?
C45 H45 0.9500 . ?
C45 C44 1.397(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C54 C53 1.36(2) . ?
C54 C64 1.65(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.364(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O7 C47 1.45(2) . ?
O7 C48 1.45(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.493(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C57 C56 1.339(12) . ?
C57 C35 1.514(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C44 C47 1.56(3) . ?
C44 C49 1.43(3) . ?
C56 H56 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C62 1.77(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O8 C50 1.29(2) . ?
O8 C62 1.248(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C50 1.53(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 O11 1.239(15) . ?
C51 C63 1.23(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O11 C61 1.49(2) . ?
O9 C60 1.45(2) . ?
O9 C49 1.45(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.49(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O15 1.42(2) . ?
O15 C63 1.33(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

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
O2 Na1 O3 70.88(15) . . ?
O2 Na1 O1 69.61(16) . . ?
O2 Na1 O6 102.95(18) . . ?
O2 Na1 O4 119.09(19) . . ?
O2 Na1 O5 169.8(2) . . ?
O3 Na1 O1 137.97(17) . . ?
O3 Na1 O6 106.33(16) . . ?
O1 Na1 O6 95.96(16) . . ?
O4 Na1 O3 93.80(15) . . ?
O4 Na1 O1 93.01(17) . . ?
O4 Na1 O6 137.48(19) . . ?
O5 Na1 O3 108.79(17) . . ?
O5 Na1 O1 112.64(17) . . ?
O5 Na1 O6 67.16(19) . . ?
O5 Na1 O4 71.0(2) . . ?
C22 O2 Na1 116.6(4) . . ?
C22 O2 C23 113.4(5) . . ?
C23 O2 Na1 114.7(4) . . ?
C21 O3 Na1 105.5(3) . . ?
C20 O3 Na1 121.9(5) . . ?
C20 O3 C21 108.5(5) . . ?
C24 O1 Na1 110.8(4) . . ?
C24 O1 C25 112.4(5) . . ?
C25 O1 Na1 118.9(4) . . ?
C39 O6 Na1 107.1(4) . . ?
C39 O6 C40 109.8(6) . . ?
C40 O6 Na1 136.6(5) . . ?
C36 O4 Na1 109.3(4) . . ?
C35 O4 Na1 125.5(5) . . ?
C35 O4 C36 108.5(6) . . ?
C37 O5 Na1 112.5(5) . . ?
C37 O5 C38 114.0(6) . . ?
C38 O5 Na1 116.8(5) . . ?
N2 N3 C12 110.6(4) . . ?
N2 N3 C13 119.8(5) . . ?
C12 N3 C13 128.4(5) . . ?
C33 N4 N5 109.4(5) . . ?
C33 N4 C32 129.3(5) . . ?
N5 N4 C32 119.5(5) . . ?
N2 N1 C11 109.1(5) . . ?
N1 N2 N3 107.7(5) . . ?
N5 N6 C34 109.7(5) . . ?
N4 C33 I2 121.6(4) . . ?
N4 C33 C34 105.6(4) . . ?
C34 C33 I2 132.6(4) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
C7 C8 C9 116.6(5) . . ?
C8 C9 C34 119.3(5) . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 C34 120.0(5) . . ?
C15 C14 C13 121.7(5) . . ?
C19 C14 C13 120.1(5) . . ?
C19 C14 C15 118.2(6) . . ?
N6 N5 N4 107.3(5) . . ?
N3 C12 I1 122.6(4) . . ?
N3 C12 C11 104.9(5) . . ?
C11 C12 I1 132.4(4) . . ?
N1 C11 C12 107.7(5) . . ?
N1 C11 C7 120.0(5) . . ?
C12 C11 C7 132.2(5) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C5 122.6(5) . . ?
C5 C10 H10 118.7 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 122.1(6) . . ?
N3 C13 C14 111.4(4) . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C10 C5 C1 120.7(5) . . ?
C6 C5 C10 117.0(5) . . ?
C6 C5 C1 122.3(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(6) . . ?
C8 C7 C11 119.0(5) . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 C11 119.6(5) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
N6 C34 C33 107.9(5) . . ?
N6 C34 C9 120.2(5) . . ?
C33 C34 C9 131.8(5) . . ?
O2 C22 H22A 110.0 . . ?
O2 C22 H22B 110.0 . . ?
O2 C22 C21 108.7(5) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 H16 119.2 . . ?
C27 C26 C25 120.2(6) . . ?
C31 C26 C27 118.6(7) . . ?
C31 C26 C25 121.2(7) . . ?
C14 C19 C18 121.4(6) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C4 C1 C5 109.2(7) . . ?
C2 C1 C5 113.1(6) . . ?
C2 C1 C4 107.9(7) . . ?
C3 C1 C5 109.2(7) . . ?
C3 C1 C4 107.3(7) . . ?
C3 C1 C2 109.9(7) . . ?
C18 C17 C16 118.0(6) . . ?
C18 C17 C20 121.3(8) . . ?
C16 C17 C20 120.5(8) . . ?
C42 C41 C46 117.7(8) . . ?
C42 C41 C40 120.8(7) . . ?
C46 C41 C40 121.6(7) . . ?
O3 C21 C22 110.2(5) . . ?
O3 C21 H21A 109.6 . . ?
O3 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O2 C23 H23A 110.1 . . ?
O2 C23 H23B 110.1 . . ?
O2 C23 C24 108.1(5) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C28 C29 C30 117.7(7) . . ?
C28 C29 C32 121.9(6) . . ?
C30 C29 C32 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
O1 C24 C23 109.2(5) . . ?
O1 C24 H24A 109.8 . . ?
O1 C24 H24B 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.7(6) . . ?
C27 C28 H28 119.1 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(8) . . ?
C43 C42 H42 119.4 . . ?
C52 O10 C53 107.0(16) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(7) . . ?
C45 C46 H46 119.8 . . ?
C54 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C54 121.4(10) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30 119.4 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C56 C55 C54 122.4(8) . . ?
O6 C39 H39A 109.9 . . ?
O6 C39 H39B 109.9 . . ?
O6 C39 C38 108.8(6) . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.8(9) . . ?
C44 C45 H45 119.1 . . ?
O1 C25 C26 109.6(5) . . ?
O1 C25 H25A 109.7 . . ?
O1 C25 H25B 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O6 C40 C41 109.1(6) . . ?
O6 C40 H40A 109.9 . . ?
O6 C40 H40B 109.9 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C59 C54 C55 114.0(10) . . ?
C59 C54 C64 115.0(12) . . ?
C55 C54 C64 131.0(11) . . ?
C53 C54 C59 135.6(14) . . ?
C53 C54 C55 110.2(12) . . ?
C59 C58 H58 118.0 . . ?
C59 C58 C57 123.9(9) . . ?
C57 C58 H58 118.0 . . ?
N4 C32 C29 112.1(5) . . ?
N4 C32 H32A 109.2 . . ?
N4 C32 H32B 109.2 . . ?
C29 C32 H32A 109.2 . . ?
C29 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C47 O7 C48 108.2(18) . . ?
O5 C37 H37A 110.2 . . ?
O5 C37 H37B 110.2 . . ?
O5 C37 C36 107.3(6) . . ?
H37A C37 H37B 108.5 . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(8) . . ?
C44 C43 H43 119.1 . . ?
O5 C38 C39 109.9(6) . . ?
O5 C38 H38A 109.7 . . ?
O5 C38 H38B 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C58 C57 C35 119.8(8) . . ?
C56 C57 C58 118.0(10) . . ?
C56 C57 C35 122.0(10) . . ?
O4 C36 C37 110.4(6) . . ?
O4 C36 H36A 109.6 . . ?
O4 C36 H36B 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C45 C44 C47 128.1(13) . . ?
C45 C44 C49 114.7(13) . . ?
C43 C44 C45 116.9(9) . . ?
C43 C44 C47 113.9(12) . . ?
C43 C44 C49 128.2(13) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(10) . . ?
C57 C56 H56 119.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C20 C17 112.6(6) . . ?
O3 C20 H20A 109.1 . . ?
O3 C20 H20B 109.1 . . ?
C17 C20 H20A 109.1 . . ?
C17 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O10 C52 H52A 113.3 . . ?
O10 C52 H52B 113.3 . . ?
O10 C52 C62 91.9(16) . . ?
H52A C52 H52B 110.6 . . ?
C62 C52 H52A 113.3 . . ?
C62 C52 H52B 113.3 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C35 C57 111.4(7) . . ?
O4 C35 H35A 109.3 . . ?
O4 C35 H35B 109.3 . . ?
C57 C35 H35A 109.3 . . ?
C57 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O10 C53 H53A 109.8 . . ?
O10 C53 H53B 109.8 . . ?
C54 C53 O10 109.2(17) . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
O7 C47 C44 108.7(18) . . ?
O7 C47 H47A 110.0 . . ?
O7 C47 H47B 110.0 . . ?
C44 C47 H47A 110.0 . . ?
C44 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
C62 O8 C50 115.8(16) . . ?
O7 C48 H48A 110.4 . . ?
O7 C48 H48B 110.4 . . ?
O7 C48 C50 106.4(19) . . ?
H48A C48 H48B 108.6 . . ?
C50 C48 H48A 110.4 . . ?
C50 C48 H48B 110.4 . . ?
H51A C51 H51B 104.7 . . ?
O11 C51 H51A 101.7 . . ?
O11 C51 H51B 101.7 . . ?
C63 C51 H51A 101.7 . . ?
C63 C51 H51B 101.7 . . ?
C63 C51 O11 141(2) . . ?
O8 C50 C48 112.4(18) . . ?
O8 C50 H50A 109.1 . . ?
O8 C50 H50B 109.1 . . ?
C48 C50 H50A 109.1 . . ?
C48 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 O11 C61 131.7(16) . . ?
C60 O9 C49 117.5(17) . . ?
O11 C61 H61A 111.9 . . ?
O11 C61 H61B 111.9 . . ?
O11 C61 C60 99.4(15) . . ?
H61A C61 H61B 109.6 . . ?
C60 C61 H61A 111.9 . . ?
C60 C61 H61B 111.9 . . ?
O9 C60 C61 107.6(19) . . ?
O9 C60 H60A 110.2 . . ?
O9 C60 H60B 110.2 . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C54 C64 H64A 108.2 . . ?
C54 C64 H64B 108.2 . . ?
H64A C64 H64B 107.3 . . ?
O15 C64 C54 116.5(15) . . ?
O15 C64 H64A 108.2 . . ?
O15 C64 H64B 108.2 . . ?
C63 O15 C64 113.9(16) . . ?
C52 C62 H62A 109.8 . . ?
C52 C62 H62B 109.8 . . ?
O8 C62 C52 109.4(17) . . ?
O8 C62 H62A 109.8 . . ?
O8 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C51 C63 O15 125(2) . . ?
C51 C63 H63A 106.2 . . ?
C51 C63 H63B 106.2 . . ?
O15 C63 H63A 106.2 . . ?
O15 C63 H63B 106.2 . . ?
H63A C63 H63B 106.4 . . ?
C44 C49 O9 105.0(17) . . ?
C44 C49 H49A 110.7 . . ?
C44 C49 H49B 110.7 . . ?
O9 C49 H49A 110.7 . . ?
O9 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?

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
I1 C12 C11 N1 175.9(5) . . . . ?
I1 C12 C11 C7 -6.7(11) . . . . ?
I2 C33 C34 N6 -175.6(5) . . . . ?
I2 C33 C34 C9 6.9(11) . . . . ?
Na1 O2 C22 C21 -36.8(6) . . . . ?
Na1 O2 C23 C24 50.0(6) . . . . ?
Na1 O3 C21 C22 -50.5(5) . . . . ?
Na1 O3 C20 C17 71.3(9) . . . . ?
Na1 O1 C24 C23 38.8(7) . . . . ?
Na1 O1 C25 C26 -78.4(6) . . . . ?
Na1 O6 C39 C38 -43.3(6) . . . . ?
Na1 O6 C40 C41 33.2(9) . . . . ?
Na1 O4 C36 C37 43.4(6) . . . . ?
Na1 O4 C35 C57 -57.8(10) . . . . ?
Na1 O5 C37 C36 47.7(7) . . . . ?
Na1 O5 C38 C39 -50.3(7) . . . . ?
O2 C22 C21 O3 59.8(6) . . . . ?
O2 C23 C24 O1 -58.4(8) . . . . ?
O6 C39 C38 O5 63.0(7) . . . . ?
O5 C37 C36 O4 -61.8(8) . . . . ?
N3 C12 C11 N1 -1.3(7) . . . . ?
N3 C12 C11 C7 176.2(6) . . . . ?
N4 C33 C34 N6 -0.6(7) . . . . ?
N4 C33 C34 C9 -178.1(6) . . . . ?
N1 C11 C7 C8 142.9(6) . . . . ?
N1 C11 C7 C6 -31.3(9) . . . . ?
N2 N3 C12 I1 -176.6(4) . . . . ?
N2 N3 C12 C11 0.9(7) . . . . ?
N2 N3 C13 C14 -94.9(6) . . . . ?
N2 N1 C11 C12 1.2(8) . . . . ?
N2 N1 C11 C7 -176.6(6) . . . . ?
C33 N4 N5 N6 -1.5(8) . . . . ?
C33 N4 C32 C29 -72.6(9) . . . . ?
C8 C9 C10 C5 0.3(8) . . . . ?
C8 C9 C34 N6 -146.6(6) . . . . ?
C8 C9 C34 C33 30.7(10) . . . . ?
C9 C8 C7 C11 -174.7(5) . . . . ?
C9 C8 C7 C6 -0.6(8) . . . . ?
C9 C10 C5 C6 -0.2(8) . . . . ?
C9 C10 C5 C1 179.1(6) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
N5 N4 C33 I2 176.9(4) . . . . ?
N5 N4 C33 C34 1.2(7) . . . . ?
N5 N4 C32 C29 90.3(7) . . . . ?
N5 N6 C34 C33 -0.4(8) . . . . ?
N5 N6 C34 C9 177.6(6) . . . . ?
C12 N3 N2 N1 -0.1(7) . . . . ?
C12 N3 C13 C14 71.5(7) . . . . ?
C12 C11 C7 C8 -34.2(10) . . . . ?
C12 C11 C7 C6 151.5(7) . . . . ?
C11 N1 N2 N3 -0.7(8) . . . . ?
C10 C9 C34 N6 30.5(9) . . . . ?
C10 C9 C34 C33 -152.2(7) . . . . ?
C10 C5 C1 C4 57.3(9) . . . . ?
C10 C5 C1 C2 177.4(6) . . . . ?
C10 C5 C1 C3 -59.9(9) . . . . ?
C6 C5 C1 C4 -123.5(7) . . . . ?
C6 C5 C1 C2 -3.3(10) . . . . ?
C6 C5 C1 C3 119.4(7) . . . . ?
C13 N3 N2 N1 168.6(5) . . . . ?
C13 N3 C12 I1 16.0(8) . . . . ?
C13 N3 C12 C11 -166.6(6) . . . . ?
C13 C14 C15 C16 177.0(5) . . . . ?
C13 C14 C19 C18 -176.1(5) . . . . ?
C5 C6 C7 C8 0.7(9) . . . . ?
C5 C6 C7 C11 174.8(5) . . . . ?
C18 C17 C20 O3 69.4(10) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
C7 C8 C9 C34 177.2(5) . . . . ?
C7 C6 C5 C10 -0.3(9) . . . . ?
C7 C6 C5 C1 -179.6(6) . . . . ?
C15 C14 C13 N3 40.1(7) . . . . ?
C15 C14 C19 C18 2.5(8) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C15 C16 C17 C20 -173.3(6) . . . . ?
C34 N6 N5 N4 1.1(8) . . . . ?
C34 C9 C10 C5 -176.7(5) . . . . ?
C22 O2 C23 C24 -172.5(5) . . . . ?
C16 C17 C20 O3 -115.8(8) . . . . ?
C26 C27 C28 C29 0.9(10) . . . . ?
C26 C31 C30 C29 0.5(11) . . . . ?
C19 C14 C13 N3 -141.3(5) . . . . ?
C19 C14 C15 C16 -1.6(9) . . . . ?
C19 C18 C17 C16 -0.7(9) . . . . ?
C19 C18 C17 C20 174.2(6) . . . . ?
C17 C18 C19 C14 -1.4(9) . . . . ?
C41 C42 C43 C44 0.9(12) . . . . ?
C41 C46 C45 C44 -1.6(13) . . . . ?
C21 O3 C20 C17 -166.1(7) . . . . ?
C23 O2 C22 C21 -173.4(5) . . . . ?
C27 C26 C31 C30 -1.9(10) . . . . ?
C27 C26 C25 O1 -38.2(9) . . . . ?
C31 C26 C27 C28 1.2(10) . . . . ?
C31 C26 C25 O1 144.7(6) . . . . ?
C24 O1 C25 C26 149.9(6) . . . . ?
C28 C29 C30 C31 1.5(10) . . . . ?
C28 C29 C32 N4 121.4(7) . . . . ?
C42 C41 C46 C45 4.8(11) . . . . ?
C42 C41 C40 O6 -101.1(7) . . . . ?
C42 C43 C44 C45 2.4(12) . . . . ?
C42 C43 C44 C47 -166.7(11) . . . . ?
C42 C43 C44 C49 176.2(13) . . . . ?
O10 C52 C62 O8 -122(2) . . . . ?
C46 C41 C42 C43 -4.5(11) . . . . ?
C46 C41 C40 O6 77.4(8) . . . . ?
C46 C45 C44 C43 -2.0(13) . . . . ?
C46 C45 C44 C47 165.2(13) . . . . ?
C46 C45 C44 C49 -176.7(12) . . . . ?
C59 C54 C53 O10 -43(3) . . . . ?
C59 C54 C64 O15 -53(2) . . . . ?
C59 C58 C57 C56 -0.6(12) . . . . ?
C59 C58 C57 C35 174.5(7) . . . . ?
C30 C29 C28 C27 -2.3(10) . . . . ?
C30 C29 C32 N4 -56.4(8) . . . . ?
C55 C54 C53 O10 142.9(15) . . . . ?
C55 C54 C64 O15 128.2(16) . . . . ?
C39 O6 C40 C41 179.9(5) . . . . ?
C45 C44 C47 O7 -121.3(16) . . . . ?
C45 C44 C49 O9 -126.4(14) . . . . ?
C25 O1 C24 C23 174.4(6) . . . . ?
C25 C26 C27 C28 -176.0(6) . . . . ?
C25 C26 C31 C30 175.3(6) . . . . ?
C40 O6 C39 C38 160.0(6) . . . . ?
C40 C41 C42 C43 174.0(7) . . . . ?
C40 C41 C46 C45 -173.7(7) . . . . ?
C54 C59 C58 C57 1.5(12) . . . . ?
C54 C55 C56 C57 1.7(11) . . . . ?
C54 C64 O15 C63 -68(3) . . . . ?
C58 C59 C54 C55 -0.8(10) . . . . ?
C58 C59 C54 C53 -174.5(16) . . . . ?
C58 C59 C54 C64 -179.5(11) . . . . ?
C58 C57 C56 C55 -1.0(11) . . . . ?
C58 C57 C35 O4 109.7(9) . . . . ?
C32 N4 C33 I2 -18.9(9) . . . . ?
C32 N4 C33 C34 165.5(7) . . . . ?
C32 N4 N5 N6 -167.5(6) . . . . ?
C32 C29 C28 C27 179.9(6) . . . . ?
C32 C29 C30 C31 179.4(6) . . . . ?
O7 C48 C50 O8 64(3) . . . . ?
C37 O5 C38 C39 175.8(6) . . . . ?
C43 C44 C47 O7 46.2(19) . . . . ?
C43 C44 C49 O9 60(2) . . . . ?
C38 O5 C37 C36 -176.4(6) . . . . ?
C36 O4 C35 C57 170.3(7) . . . . ?
C56 C55 C54 C59 -0.8(10) . . . . ?
C56 C55 C54 C53 174.5(12) . . . . ?
C56 C55 C54 C64 177.7(13) . . . . ?
C56 C57 C35 O4 -75.5(10) . . . . ?
C20 O3 C21 C22 177.4(6) . . . . ?
C52 O10 C53 C54 -77(2) . . . . ?
C35 O4 C36 C37 -176.6(7) . . . . ?
C35 C57 C56 C55 -176.0(7) . . . . ?
C53 O10 C52 C62 161.1(17) . . . . ?
C47 O7 C48 C50 -173.1(17) . . . . ?
C48 O7 C47 C44 179.9(16) . . . . ?
C51 O11 C61 C60 162(2) . . . . ?
C50 O8 C62 C52 -163(2) . . . . ?
O11 C51 C63 O15 -123(4) . . . . ?
O11 C61 C60 O9 75(2) . . . . ?
C60 O9 C49 C44 179.9(16) . . . . ?
C64 O15 C63 C51 179(3) . . . . ?
C62 O8 C50 C48 120(2) . . . . ?
C63 C51 O11 C61 138(4) . . . . ?
C49 O9 C60 C61 177.6(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.227 0.688 0.080 273.7 43.5 '1 ?'
2 0.273 0.188 0.420 273.7 59.2 '1 ?'
3 0.727 -0.188 0.580 273.7 47.1 '1 ?'
4 0.773 0.312 0.920 273.7 62.8 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_vrf_PLAT434_011hmt23_auto       
;
PROBLEM: Short Inter HL..HL Contact I1       ..I3       .       3.48 Ang.  
RESPONSE: The short iodine-iodine distance is due to bridging Iodine atoms in the structure as a X-I...I-...I-Y chain.  
;
# end Validation Reply Form
