# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1953709'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 N7, 4(C H Cl3), 2(I)'
_chemical_formula_sum            'C36 H45 Cl12 I2 N7'
_chemical_formula_weight         1254.99

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   12.486(2)
_cell_length_b                   27.199(3)
_cell_length_c                   13.881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4714.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_max      23.0635
_cell_measurement_theta_min      2.2145

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   0.6888
_exptl_transmission_factor_max   0.7426
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    2.051
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106086
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_full        25.105
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4390
_reflns_number_gt                3648
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0708P)²+20.0770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4390
_refine_ls_number_parameters     455
_refine_ls_number_restraints     1042
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.132
_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
I1 I 0.94221(4) 0.72924(2) 0.750000 0.03532(17) Uani 1 2 d S T P . .
I2 I 0.08789(5) 0.54425(2) 0.250000 0.04247(18) Uani 1 2 d S T P . .
N10 N 0.2039(5) 0.4812(2) 0.750000 0.0335(13) Uani 1 2 d DS TU P . .
H10 H 0.159(5) 0.456(2) 0.750000 0.05(2) Uiso 1 2 d DS . P . .
C13 C 0.2478(4) 0.50407(18) 0.6694(4) 0.0349(11) Uani 1 1 d . U . . .
C18 C 0.2299(4) 0.49606(19) 0.5723(4) 0.0383(12) Uani 1 1 d . U . . .
C17 C 0.2847(5) 0.5238(2) 0.5045(5) 0.0492(14) Uani 1 1 d . U . . .
H17 H 0.271236 0.518355 0.437970 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3592(5) 0.5596(3) 0.5312(5) 0.0576(17) Uani 1 1 d . U . . .
C15 C 0.3764(5) 0.5673(2) 0.6285(5) 0.0516(15) Uani 1 1 d . U . . .
H15 H 0.426582 0.591524 0.648461 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3207(4) 0.53985(19) 0.6981(4) 0.0407(12) Uani 1 1 d . U . . .
C7 C 0.4216(6) 0.5878(3) 0.4541(6) 0.083(2) Uani 1 1 d D U . . .
C26 C 0.5300(11) 0.6024(7) 0.4896(12) 0.103(4) Uani 0.542(8) 1 d D U P A 2
H26A H 0.561972 0.574975 0.525147 0.155 Uiso 0.542(8) 1 calc R U P A 2
H26B H 0.575715 0.610847 0.434603 0.155 Uiso 0.542(8) 1 calc R U P A 2
H26C H 0.523395 0.630969 0.532185 0.155 Uiso 0.542(8) 1 calc R U P A 2
C27 C 0.4599(14) 0.5480(5) 0.3757(11) 0.088(4) Uani 0.542(8) 1 d D U P A 2
H27A H 0.505259 0.523313 0.406971 0.132 Uiso 0.542(8) 1 calc R U P A 2
H27B H 0.397043 0.531881 0.347519 0.132 Uiso 0.542(8) 1 calc R U P A 2
H27C H 0.500653 0.564512 0.324766 0.132 Uiso 0.542(8) 1 calc R U P A 2
C28 C 0.3565(11) 0.6214(5) 0.3992(11) 0.072(3) Uani 0.542(8) 1 d D U P A 2
H28A H 0.288631 0.605516 0.382387 0.109 Uiso 0.542(8) 1 calc R U P A 2
H28B H 0.342129 0.650902 0.437768 0.109 Uiso 0.542(8) 1 calc R U P A 2
H28C H 0.394449 0.630780 0.340186 0.109 Uiso 0.542(8) 1 calc R U P A 2
C27A C 0.4249(17) 0.6434(5) 0.4884(14) 0.088(4) Uani 0.458(8) 1 d D U P A 1
H27D H 0.351613 0.655973 0.494501 0.132 Uiso 0.458(8) 1 calc R U P A 1
H27E H 0.460998 0.645522 0.550994 0.132 Uiso 0.458(8) 1 calc R U P A 1
H27F H 0.464087 0.663180 0.441054 0.132 Uiso 0.458(8) 1 calc R U P A 1
C28A C 0.5305(11) 0.5732(6) 0.4475(14) 0.072(3) Uani 0.458(8) 1 d D U P A 1
H28D H 0.560792 0.570192 0.512387 0.087 Uiso 0.458(8) 1 calc R U P A 1
H28E H 0.535074 0.541360 0.414587 0.087 Uiso 0.458(8) 1 calc R U P A 1
H28F H 0.570895 0.597824 0.411009 0.087 Uiso 0.458(8) 1 calc R U P A 1
C26A C 0.3609(15) 0.5944(9) 0.3621(12) 0.103(4) Uani 0.458(8) 1 d D U P A 1
H26D H 0.287251 0.604522 0.376620 0.155 Uiso 0.458(8) 1 calc R U P A 1
H26E H 0.395660 0.619798 0.322893 0.155 Uiso 0.458(8) 1 calc R U P A 1
H26F H 0.359839 0.563334 0.326470 0.155 Uiso 0.458(8) 1 calc R U P A 1
N1 N 0.1560(4) 0.45880(14) 0.5422(3) 0.0355(10) Uani 1 1 d . U . . .
N3 N 0.1412(4) 0.41963(16) 0.5975(3) 0.0400(10) Uani 1 1 d . U . . .
N5 N 0.0692(4) 0.39362(16) 0.5514(3) 0.0396(11) Uani 1 1 d . U . . .
C1 C 0.0941(5) 0.45709(18) 0.4618(4) 0.0404(13) Uani 1 1 d . U . . .
H1 H 0.091034 0.480761 0.411592 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0378(5) 0.41470(19) 0.4681(4) 0.0398(13) Uani 1 1 d . U . . .
C6 C -0.0428(5) 0.3896(2) 0.4054(5) 0.0552(17) Uani 1 1 d . U . . .
H6A H -0.005670 0.373610 0.350640 0.066 Uiso 1 1 calc R U . . .
H6B H -0.092997 0.414282 0.378889 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1047(6) 0.3515(3) 0.4611(6) 0.068(2) Uani 1 1 d . U . . .
H8A H -0.155356 0.368060 0.505286 0.081 Uiso 1 1 calc R U . . .
H8B H -0.146876 0.331075 0.415786 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0309(6) 0.3190(2) 0.5182(4) 0.0529(15) Uani 1 1 d . U . . .
H10A H 0.021609 0.303576 0.474210 0.063 Uiso 1 1 calc R U . . .
H10B H -0.073065 0.292472 0.548922 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0283(6) 0.3477(2) 0.5952(4) 0.0491(15) Uani 1 1 d . U . . .
H12A H -0.020711 0.355477 0.649206 0.059 Uiso 1 1 calc R U . . .
H12B H 0.088489 0.327877 0.620700 0.059 Uiso 1 1 calc R U . . .
C1S C 0.427(3) 0.7250(14) 0.934(3) 0.146(8) Uani 0.12 1 d D U P B -3
H1S H 0.394332 0.745061 0.986956 0.176 Uiso 0.12 1 calc R U P B -3
Cl1 Cl 0.427(3) 0.6647(12) 0.978(3) 0.166(10) Uani 0.12 1 d D U P B -3
Cl2 Cl 0.344(2) 0.7337(11) 0.835(2) 0.138(6) Uani 0.12 1 d D U P B -3
Cl3 Cl 0.555(3) 0.7499(16) 0.919(3) 0.127(6) Uani 0.12 1 d D U P B -3
C2S C 0.2400(15) 0.7296(4) 0.7680(10) 0.088(4) Uani 0.37 1 d D U P C -4
H2S H 0.160255 0.726944 0.771550 0.105 Uiso 0.37 1 calc R U P C -4
Cl4 Cl 0.2747(10) 0.7691(4) 0.6736(8) 0.115(3) Uani 0.37 1 d D U P C -4
Cl5 Cl 0.2944(4) 0.6707(2) 0.7443(18) 0.073(2) Uani 0.37 1 d D U P C -4
Cl6 Cl 0.2894(11) 0.7512(4) 0.8796(8) 0.095(4) Uani 0.37 1 d D U P C -4
C3S C 0.7293(10) 0.6380(4) 0.7059(8) 0.048(3) Uani 0.43 1 d D U P D -1
H3S H 0.783723 0.660662 0.734534 0.057 Uiso 0.43 1 calc R U P D -1
Cl7 Cl 0.7635(3) 0.57683(12) 0.7358(7) 0.0528(18) Uani 0.43 1 d D U P D -1
Cl8 Cl 0.6025(4) 0.65184(18) 0.7556(13) 0.075(2) Uani 0.43 1 d D U P D -1
Cl9 Cl 0.7312(3) 0.64473(14) 0.5801(2) 0.0476(8) Uani 0.43 1 d D U P D -1
C4S C 0.6832(17) 0.6215(6) 0.698(2) 0.066(4) Uani 0.17 1 d D U P E -2
H4S H 0.704326 0.619190 0.628828 0.080 Uiso 0.17 1 calc R U P E -2
Cl10 Cl 0.6600(6) 0.5617(3) 0.738(2) 0.043(4) Uani 0.17 1 d D U P E -2
Cl11 Cl 0.7923(6) 0.6450(2) 0.760(2) 0.029(3) Uani 0.17 1 d D U P E -2
Cl12 Cl 0.5727(16) 0.6607(8) 0.7041(17) 0.133(6) Uani 0.17 1 d D U P E -2
C5S C 0.6660(10) 0.7890(5) 0.7598(11) 0.091(4) Uani 0.45 1 d D U P F -5
H5S H 0.715306 0.764379 0.729834 0.109 Uiso 0.45 1 calc R U P F -5
Cl13 Cl 0.5402(4) 0.7805(2) 0.7107(5) 0.103(2) Uani 0.45 1 d D U P F -5
Cl14 Cl 0.7110(3) 0.84578(15) 0.7304(8) 0.102(3) Uani 0.45 1 d D U P F -5
Cl15 Cl 0.6706(5) 0.7809(2) 0.8841(4) 0.1049(17) Uani 0.45 1 d D U P F -5
C6S C 0.7039(18) 0.7417(6) 0.9306(19) 0.119(5) Uani 0.28 1 d D U P G -6
H6S H 0.751374 0.745574 0.873064 0.142 Uiso 0.28 1 calc R U P G -6
Cl16 Cl 0.7197(8) 0.6808(4) 0.9677(11) 0.130(4) Uani 0.28 1 d D U P G -6
Cl17 Cl 0.7518(8) 0.7832(5) 1.0155(9) 0.127(4) Uani 0.28 1 d D U P G -6
Cl18 Cl 0.5755(10) 0.7591(6) 0.8921(12) 0.116(4) Uani 0.28 1 d D U P G -6
C7S C 0.234(3) 0.7440(8) 0.7035(18) 0.099(5) Uani 0.18 1 d D U P H -7
H7S H 0.158273 0.732185 0.699845 0.118 Uiso 0.18 1 calc R U P H -7
Cl19 Cl 0.290(3) 0.7429(11) 0.5868(15) 0.096(6) Uani 0.18 1 d D U P H -7
Cl20 Cl 0.3070(14) 0.7039(7) 0.7777(13) 0.123(4) Uani 0.18 1 d D U P H -7
Cl21 Cl 0.2345(10) 0.8050(4) 0.747(3) 0.114(4) Uani 0.18 1 d D U P H -7


_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
N10 H10 0.88(2) . ?
N10 C13 1.391(6) 6_557 ?
N10 C13 1.391(6) . ?
C13 C18 1.384(7) . ?
C13 C14 1.391(8) . ?
C18 C17 1.389(8) . ?
C18 N1 1.433(7) . ?
C17 C16 1.395(9) . ?
C16 C15 1.384(10) . ?
C16 C7 1.531(9) . ?
C15 C14 1.406(8) . ?
C14 C14 1.440(11) 6_557 ?
C7 C28A 1.420(12) . ?
C7 C28 1.441(12) . ?
C7 C26 1.494(13) . ?
C7 C26A 1.496(13) . ?
C7 C27A 1.586(13) . ?
C7 C27 1.608(12) . ?
N1 N3 1.326(6) . ?
N1 C1 1.358(7) . ?
N3 N5 1.311(6) . ?
N5 C3 1.349(7) . ?
N5 C12 1.481(7) . ?
C1 C3 1.353(8) . ?
C3 C6 1.496(8) . ?
C6 C8 1.507(10) . ?
C8 C10 1.502(10) . ?
C10 C12 1.515(8) . ?
C1S Cl3 1.749(16) . ?
C1S Cl1 1.750(15) . ?
C1S Cl2 1.752(16) . ?
C2S Cl4 1.749(13) . ?
C2S Cl6 1.768(13) . ?
C2S Cl5 1.770(12) . ?
C3S Cl9 1.755(10) . ?
C3S Cl8 1.767(11) . ?
C3S Cl7 1.768(10) . ?
C4S Cl11 1.730(15) . ?
C4S Cl12 1.745(15) . ?
C4S Cl10 1.746(15) . ?
C5S Cl14 1.693(11) . ?
C5S Cl13 1.728(11) . ?
C5S Cl15 1.740(14) . ?
C6S Cl17 1.737(14) . ?
C6S Cl16 1.745(14) . ?
C6S Cl18 1.756(14) . ?
C7S Cl20 1.755(15) . ?
C7S Cl19 1.763(15) . ?
C7S Cl21 1.766(15) . ?

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
H10 N10 C13 126.5(3) . 6_557 ?
H10 N10 C13 126.5(3) . . ?
C13 N10 C13 107.0(6) 6_557 . ?
C18 C13 C14 119.7(5) . . ?
C18 C13 N10 130.5(5) . . ?
C14 C13 N10 109.9(5) . . ?
C13 C18 C17 119.7(5) . . ?
C13 C18 N1 120.0(5) . . ?
C17 C18 N1 120.3(5) . . ?
C18 C17 C16 121.8(6) . . ?
C15 C16 C17 118.0(6) . . ?
C15 C16 C7 121.8(6) . . ?
C17 C16 C7 120.2(6) . . ?
C16 C15 C14 120.9(6) . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 C14 106.6(3) . 6_557 ?
C15 C14 C14 133.4(4) . 6_557 ?
C28 C7 C26 121.1(10) . . ?
C28A C7 C26A 117.7(12) . . ?
C28A C7 C16 113.1(9) . . ?
C28 C7 C16 113.6(8) . . ?
C26 C7 C16 111.4(8) . . ?
C26A C7 C16 113.5(9) . . ?
C28A C7 C27A 105.2(11) . . ?
C26A C7 C27A 98.9(12) . . ?
C16 C7 C27A 106.3(9) . . ?
C28 C7 C27 103.7(9) . . ?
C26 C7 C27 97.6(10) . . ?
C16 C7 C27 106.6(7) . . ?
N3 N1 C1 111.7(4) . . ?
N3 N1 C18 119.3(4) . . ?
C1 N1 C18 129.1(4) . . ?
N5 N3 N1 104.3(4) . . ?
N3 N5 C3 112.9(5) . . ?
N3 N5 C12 119.4(4) . . ?
C3 N5 C12 127.6(5) . . ?
C3 C1 N1 105.8(5) . . ?
N5 C3 C1 105.4(5) . . ?
N5 C3 C6 120.0(5) . . ?
C1 C3 C6 134.6(5) . . ?
C3 C6 C8 111.2(5) . . ?
C10 C8 C6 111.1(6) . . ?
C8 C10 C12 111.7(5) . . ?
N5 C12 C10 108.2(5) . . ?
Cl3 C1S Cl1 114(2) . . ?
Cl3 C1S Cl2 113.1(19) . . ?
Cl1 C1S Cl2 113.6(19) . . ?
Cl4 C2S Cl6 111.4(10) . . ?
Cl4 C2S Cl5 108.8(11) . . ?
Cl6 C2S Cl5 109.2(11) . . ?
Cl9 C3S Cl8 112.2(9) . . ?
Cl9 C3S Cl7 109.2(7) . . ?
Cl8 C3S Cl7 109.0(6) . . ?
Cl11 C4S Cl12 111.9(14) . . ?
Cl11 C4S Cl10 108.4(11) . . ?
Cl12 C4S Cl10 115.0(14) . . ?
Cl14 C5S Cl13 109.2(7) . . ?
Cl14 C5S Cl15 110.1(9) . . ?
Cl13 C5S Cl15 113.8(8) . . ?
Cl17 C6S Cl16 112.1(15) . . ?
Cl17 C6S Cl18 110.2(12) . . ?
Cl16 C6S Cl18 116.7(13) . . ?
Cl20 C7S Cl19 108.9(16) . . ?
Cl20 C7S Cl21 112.4(15) . . ?
Cl19 C7S Cl21 109.2(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N10 H10 I2 0.88(2) 3.08(7) 3.709(7) 130(7) 5_566 yes
N10 H10 N3 0.88(2) 2.351(19) 2.811(6) 112.8(15) . yes
C1 H1 I2 0.95 2.83 3.778(5) 174.6 . yes

_refine_diff_density_max         1.608
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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_sh4461_a
_database_code_depnum_ccdc_archive 'CCDC 2060428'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Universitaet des Saarlandes
Germany
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H116 I4 Li6 N14 O4'
_chemical_formula_sum            'C80 H116 I4 Li6 N14 O4'
_chemical_formula_weight         1887.10

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'
Li Li -0.0003 0.0001 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   14.6296(4)
_cell_length_b                   18.3265(4)
_cell_length_c                   16.3230(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.4710(10)
_cell_angle_gamma                90
_cell_volume                     4368.32(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    1.480
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I\^A?S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76358
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10413
_reflns_number_gt                9399
_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       'APEX 3 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0180P)²+2.9565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10413
_refine_ls_number_parameters     583
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.16932(2) 0.31691(2) 0.49945(2) 0.02442(3) Uani 1 1 d . . . . .
I2 I 0.48245(2) 0.40006(2) 0.43576(2) 0.02242(3) Uani 1 1 d . . . . .
Li1 Li 0.36461(19) 0.33567(16) 0.53897(18) 0.0223(6) Uani 1 1 d . . . . .
Li2 Li 0.2924(2) 0.21499(16) 0.56691(18) 0.0235(6) Uani 1 1 d . . . . .
Li3 Li 0.48005(19) 0.45278(16) 0.60769(18) 0.0230(6) Uani 1 1 d . . . . .
O1A O 0.24580(11) 0.14630(9) 0.64405(11) 0.0296(4) Uani 0.888(3) 1 d D U P A 1
C33A C 0.2483(2) 0.06951(13) 0.64339(19) 0.0484(7) Uani 0.888(3) 1 d D U P A 1
H33A H 0.191152 0.050687 0.615407 0.058 Uiso 0.888(3) 1 calc R U P A 1
H33B H 0.251537 0.051250 0.700571 0.058 Uiso 0.888(3) 1 calc R U P A 1
C34A C 0.3282(2) 0.04160(16) 0.6008(2) 0.0540(8) Uani 0.888(3) 1 d D U P A 1
H34A H 0.325253 -0.011766 0.597884 0.081 Uiso 0.888(3) 1 calc R U P A 1
H34B H 0.384910 0.056363 0.631336 0.081 Uiso 0.888(3) 1 calc R U P A 1
H34C H 0.327002 0.061801 0.545181 0.081 Uiso 0.888(3) 1 calc R U P A 1
C35A C 0.17650(17) 0.17536(14) 0.69421(17) 0.0308(5) Uani 0.888(3) 1 d D U P A
1
H35A H 0.118066 0.149579 0.680633 0.037 Uiso 0.888(3) 1 calc R U P A 1
H35B H 0.167052 0.227580 0.680703 0.037 Uiso 0.888(3) 1 calc R U P A 1
C36A C 0.20029(17) 0.16822(15) 0.78495(17) 0.0387(6) Uani 0.888(3) 1 d D U P A
1
H36A H 0.151152 0.189436 0.815526 0.058 Uiso 0.888(3) 1 calc R U P A 1
H36B H 0.257732 0.194073 0.799088 0.058 Uiso 0.888(3) 1 calc R U P A 1
H36C H 0.207460 0.116522 0.799267 0.058 Uiso 0.888(3) 1 calc R U P A 1
O1B O 0.2683(11) 0.1221(7) 0.6131(9) 0.040(2) Uani 0.112(3) 1 d D U P A 2
C33B C 0.2936(18) 0.0567(11) 0.5653(16) 0.046(3) Uani 0.112(3) 1 d D U P A 2
H33C H 0.236798 0.028813 0.551600 0.056 Uiso 0.112(3) 1 calc R U P A 2
H33D H 0.316374 0.074114 0.512857 0.056 Uiso 0.112(3) 1 calc R U P A 2
C34B C 0.3614(17) 0.0057(12) 0.6016(17) 0.058(5) Uani 0.112(3) 1 d D U P A 2
H34D H 0.379025 -0.028973 0.559707 0.087 Uiso 0.112(3) 1 calc R U P A 2
H34E H 0.334992 -0.020804 0.646627 0.087 Uiso 0.112(3) 1 calc R U P A 2
H34F H 0.415518 0.032830 0.622774 0.087 Uiso 0.112(3) 1 calc R U P A 2
C35B C 0.2491(15) 0.1120(11) 0.7002(13) 0.047(2) Uani 0.112(3) 1 d D U P A 2
H35C H 0.217471 0.064723 0.706084 0.056 Uiso 0.112(3) 1 calc R U P A 2
H35D H 0.307992 0.109513 0.733215 0.056 Uiso 0.112(3) 1 calc R U P A 2
C36B C 0.1939(17) 0.1686(12) 0.7331(18) 0.041(4) Uani 0.112(3) 1 d D U P A 2
H36D H 0.164472 0.150036 0.781265 0.062 Uiso 0.112(3) 1 calc R U P A 2
H36E H 0.146929 0.184001 0.691365 0.062 Uiso 0.112(3) 1 calc R U P A 2
H36F H 0.232862 0.210366 0.749187 0.062 Uiso 0.112(3) 1 calc R U P A 2
O2 O 0.56476(8) 0.42479(7) 0.70568(7) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.39974(9) 0.27284(7) 0.64005(8) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.29228(8) 0.40364(7) 0.69072(8) 0.0138(2) Uani 1 1 d . . . . .
N3 N 0.20614(9) 0.42371(7) 0.70357(8) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.18963(9) 0.47243(7) 0.64455(8) 0.0183(3) Uani 1 1 d . . . . .
N5 N 0.47551(9) 0.18195(7) 0.50640(8) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.53703(10) 0.16641(8) 0.45141(8) 0.0225(3) Uani 1 1 d . . . . .
N7 N 0.49011(10) 0.18128(8) 0.38141(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.38803(10) 0.29531(8) 0.71966(9) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.33565(10) 0.35318(8) 0.74797(9) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.32991(10) 0.36492(8) 0.83127(9) 0.0161(3) Uani 1 1 d . . . . .
H3 H 0.292011 0.403216 0.848921 0.019 Uiso 1 1 calc R U . . .
C4 C 0.37853(10) 0.32183(8) 0.89077(9) 0.0165(3) Uani 1 1 d . . . . .
C5 C 0.43405(10) 0.26649(8) 0.86396(9) 0.0163(3) Uani 1 1 d . . . . .
H5 H 0.469256 0.237707 0.902629 0.020 Uiso 1 1 calc R U . . .
C6 C 0.43816(10) 0.25311(8) 0.78000(9) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.48758(10) 0.20076(8) 0.73405(9) 0.0148(3) Uani 1 1 d . . . . .
C8 C 0.46133(10) 0.21535(8) 0.65036(9) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.50158(10) 0.17189(8) 0.59152(9) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.56477(10) 0.11841(8) 0.61518(10) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.590893 0.089800 0.574067 0.020 Uiso 1 1 calc R U . . .
C11 C 0.59143(10) 0.10514(8) 0.69783(10) 0.0161(3) Uani 1 1 d . . . . .
C12 C 0.55194(10) 0.14748(8) 0.75727(9) 0.0166(3) Uani 1 1 d . . . . .
H12 H 0.568975 0.139971 0.813729 0.020 Uiso 1 1 calc R U . . .
C13 C 0.36896(12) 0.33834(9) 0.98208(10) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.3896(2) 0.41866(12) 1.00011(13) 0.0506(6) Uani 1 1 d . . . . .
H14A H 0.451514 0.430258 0.984420 0.076 Uiso 1 1 calc R U . . .
H14B H 0.385243 0.428008 1.058868 0.076 Uiso 1 1 calc R U . . .
H14C H 0.345136 0.449253 0.968625 0.076 Uiso 1 1 calc R U . . .
C15 C 0.43407(17) 0.29362(14) 1.03765(12) 0.0462(6) Uani 1 1 d . . . . .
H15A H 0.419962 0.241661 1.030432 0.069 Uiso 1 1 calc R U . . .
H15B H 0.427151 0.307481 1.094929 0.069 Uiso 1 1 calc R U . . .
H15C H 0.497205 0.302811 1.023517 0.069 Uiso 1 1 calc R U . . .
C16 C 0.27105(16) 0.32176(17) 1.00297(13) 0.0520(7) Uani 1 1 d . . . . .
H16A H 0.228566 0.352200 0.969160 0.078 Uiso 1 1 calc R U . . .
H16B H 0.263990 0.332256 1.061118 0.078 Uiso 1 1 calc R U . . .
H16C H 0.257580 0.270165 0.992072 0.078 Uiso 1 1 calc R U . . .
C17 C 0.66482(11) 0.04810(8) 0.72275(10) 0.0182(3) Uani 1 1 d . . . . .
C18 C 0.63790(14) 0.00528(10) 0.79808(12) 0.0314(4) Uani 1 1 d . . . . .
H18A H 0.580050 -0.020372 0.785103 0.047 Uiso 1 1 calc R U . . .
H18B H 0.630490 0.039037 0.843759 0.047 Uiso 1 1 calc R U . . .
H18C H 0.685923 -0.030261 0.813607 0.047 Uiso 1 1 calc R U . . .
C19 C 0.75507(12) 0.08721(11) 0.74642(13) 0.0319(4) Uani 1 1 d . . . . .
H19A H 0.774619 0.115007 0.699270 0.048 Uiso 1 1 calc R U . . .
H19B H 0.802074 0.051119 0.762919 0.048 Uiso 1 1 calc R U . . .
H19C H 0.746280 0.120538 0.792235 0.048 Uiso 1 1 calc R U . . .
C20 C 0.67905(13) -0.00603(10) 0.65326(11) 0.0276(4) Uani 1 1 d . . . . .
H20A H 0.620418 -0.028836 0.636016 0.041 Uiso 1 1 calc R U . . .
H20B H 0.722667 -0.043753 0.672617 0.041 Uiso 1 1 calc R U . . .
H20C H 0.703175 0.019828 0.606658 0.041 Uiso 1 1 calc R U . . .
C21 C 0.33259(10) 0.43624(8) 0.62600(9) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.26114(10) 0.48154(8) 0.59632(9) 0.0161(3) Uani 1 1 d . . . . .
C23 C 0.25341(11) 0.53240(9) 0.52501(10) 0.0217(3) Uani 1 1 d D . . . .
H23A H 0.279486 0.509079 0.476938 0.026 Uiso 0.697(6) 1 calc R U P B 1
H23B H 0.288906 0.577296 0.538317 0.026 Uiso 0.697(6) 1 calc R U P B 1
H23C H 0.309112 0.563146 0.526050 0.026 Uiso 0.303(6) 1 calc R U P B 2
H23D H 0.251532 0.503303 0.473834 0.026 Uiso 0.303(6) 1 calc R U P B 2
C26 C 0.09820(12) 0.50584(10) 0.63403(11) 0.0267(4) Uani 1 1 d D . . . .
H26A H 0.077102 0.520167 0.688233 0.032 Uiso 0.697(6) 1 calc R U P B 1
H26B H 0.054135 0.469993 0.609171 0.032 Uiso 0.697(6) 1 calc R U P B 1
H26C H 0.091919 0.545406 0.674596 0.032 Uiso 0.303(6) 1 calc R U P B 2
H26D H 0.050183 0.468876 0.641964 0.032 Uiso 0.303(6) 1 calc R U P B 2
C27 C 0.39102(11) 0.20559(9) 0.47619(10) 0.0190(3) Uani 1 1 d . . . . .
C28 C 0.40385(11) 0.20485(8) 0.39240(10) 0.0184(3) Uani 1 1 d . . . . .
C29 C 0.34385(12) 0.22955(10) 0.32047(10) 0.0250(4) Uani 1 1 d D . . . .
H29A H 0.341481 0.283539 0.319971 0.030 Uiso 0.901(5) 1 calc R U P C 1
H29B H 0.280899 0.211258 0.326277 0.030 Uiso 0.901(5) 1 calc R U P C 1
H29C H 0.308063 0.272634 0.336251 0.030 Uiso 0.099(5) 1 calc R U P C 2
H29D H 0.300194 0.190195 0.303946 0.030 Uiso 0.099(5) 1 calc R U P C 2
C30A C 0.37772(14) 0.20282(13) 0.23957(12) 0.0273(5) Uani 0.901(5) 1 d D U P C
1
H30A H 0.346363 0.230148 0.193714 0.033 Uiso 0.901(5) 1 calc R U P C 1
H30B H 0.362558 0.150475 0.232352 0.033 Uiso 0.901(5) 1 calc R U P C 1
C31A C 0.4814(2) 0.2133(2) 0.23738(19) 0.0339(10) Uani 0.901(5) 1 d D U P C 1
H31A H 0.501251 0.198147 0.183010 0.041 Uiso 0.901(5) 1 calc R U P C 1
H31B H 0.496425 0.265574 0.245025 0.041 Uiso 0.901(5) 1 calc R U P C 1
C30B C 0.4006(12) 0.2494(13) 0.2477(9) 0.032(3) Uani 0.099(5) 1 d D U P C 2
H30C H 0.358892 0.253253 0.197849 0.039 Uiso 0.099(5) 1 calc R U P C 2
H30D H 0.428374 0.298042 0.258006 0.039 Uiso 0.099(5) 1 calc R U P C 2
C31B C 0.472(2) 0.199(2) 0.2318(15) 0.030(3) Uani 0.099(5) 1 d D U P C 2
H31C H 0.512295 0.222804 0.193393 0.036 Uiso 0.099(5) 1 calc R U P C 2
H31D H 0.443084 0.156720 0.202581 0.036 Uiso 0.099(5) 1 calc R U P C 2
C32 C 0.53245(14) 0.16926(13) 0.30336(11) 0.0343(4) Uani 1 1 d D . . . .
H32A H 0.529963 0.116793 0.288969 0.041 Uiso 0.901(5) 1 calc R U P C 1
H32B H 0.597479 0.184471 0.308345 0.041 Uiso 0.901(5) 1 calc R U P C 1
H32C H 0.542399 0.116360 0.295450 0.041 Uiso 0.099(5) 1 calc R U P C 2
H32D H 0.592811 0.193801 0.304845 0.041 Uiso 0.099(5) 1 calc R U P C 2
C37 C 0.62342(12) 0.36173(10) 0.71013(11) 0.0254(4) Uani 1 1 d . . . . .
H37A H 0.592594 0.321535 0.738135 0.030 Uiso 1 1 calc R U . . .
H37B H 0.680759 0.373614 0.742734 0.030 Uiso 1 1 calc R U . . .
C38 C 0.64557(14) 0.33769(11) 0.62634(12) 0.0332(4) Uani 1 1 d . . . . .
H38A H 0.588698 0.327443 0.593534 0.050 Uiso 1 1 calc R U . . .
H38B H 0.683148 0.293420 0.630493 0.050 Uiso 1 1 calc R U . . .
H38C H 0.679435 0.376396 0.599923 0.050 Uiso 1 1 calc R U . . .
C39 C 0.54598(12) 0.44740(10) 0.78760(11) 0.0254(4) Uani 1 1 d . . . . .
H39A H 0.604350 0.455920 0.820092 0.030 Uiso 1 1 calc R U . . .
H39B H 0.512270 0.408287 0.814774 0.030 Uiso 1 1 calc R U . . .
C40 C 0.49000(13) 0.51610(11) 0.78478(12) 0.0299(4) Uani 1 1 d . . . . .
H40A H 0.524202 0.555107 0.759243 0.045 Uiso 1 1 calc R U . . .
H40B H 0.476965 0.530467 0.840709 0.045 Uiso 1 1 calc R U . . .
H40C H 0.432295 0.507567 0.752528 0.045 Uiso 1 1 calc R U . . .
C24A C 0.1519(2) 0.5525(2) 0.5036(2) 0.0261(7) Uani 0.697(6) 1 d D U P B 1
H24A H 0.149091 0.594705 0.465661 0.031 Uiso 0.697(6) 1 calc R U P B 1
H24B H 0.120765 0.510887 0.475151 0.031 Uiso 0.697(6) 1 calc R U P B 1
C25A C 0.10155(18) 0.57158(16) 0.57999(18) 0.0256(7) Uani 0.697(6) 1 d D U P B
1
H25A H 0.133688 0.611853 0.610148 0.031 Uiso 0.697(6) 1 calc R U P B 1
H25B H 0.038548 0.587973 0.563787 0.031 Uiso 0.697(6) 1 calc R U P B 1
C24B C 0.1719(5) 0.5808(5) 0.5227(5) 0.0264(15) Uani 0.303(6) 1 d D U P B 2
H24C H 0.161863 0.602426 0.467279 0.032 Uiso 0.303(6) 1 calc R U P B 2
H24D H 0.182343 0.621071 0.562616 0.032 Uiso 0.303(6) 1 calc R U P B 2
C25B C 0.0883(4) 0.5376(4) 0.5435(4) 0.0242(15) Uani 0.303(6) 1 d D U P B 2
H25C H 0.079027 0.496844 0.504044 0.029 Uiso 0.303(6) 1 calc R U P B 2
H25D H 0.033636 0.569496 0.537907 0.029 Uiso 0.303(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Li2 2.776(3) . ?
I1 Li1 2.911(3) . ?
I2 Li1 2.748(3) . ?
I2 Li3 2.850(3) 3_666 ?
I2 Li3 2.970(3) . ?
Li1 N1 2.052(3) . ?
Li1 C21 2.391(3) . ?
Li1 Li2 2.505(4) . ?
Li1 C27 2.633(3) . ?
Li1 Li3 2.913(4) . ?
Li2 O1B 1.904(13) . ?
Li2 O1A 1.934(3) . ?
Li2 C27 2.136(3) . ?
Li2 N1 2.188(3) . ?
Li2 C8 2.748(3) . ?
Li3 O2 2.029(3) . ?
Li3 C21 2.217(3) . ?
O1A C33A 1.408(3) . ?
O1A C35A 1.443(3) . ?
C33A C34A 1.486(4) . ?
C35A C36A 1.506(3) . ?
O1B C35B 1.48(2) . ?
O1B C33B 1.49(2) . ?
C33B C34B 1.46(3) . ?
C35B C36B 1.44(2) . ?
O2 C37 1.439(2) . ?
O2 C39 1.442(2) . ?
N1 C1 1.3837(19) . ?
N1 C8 1.3899(19) . ?
N2 N3 1.3415(17) . ?
N2 C21 1.3770(19) . ?
N2 C2 1.4350(18) . ?
N3 N4 1.3250(18) . ?
N4 C22 1.357(2) . ?
N4 C26 1.472(2) . ?
N5 N6 1.3397(18) . ?
N5 C27 1.373(2) . ?
N5 C9 1.4302(19) . ?
N6 N7 1.3252(19) . ?
N7 C28 1.356(2) . ?
N7 C32 1.467(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.410(2) . ?
C4 C5 1.387(2) . ?
C4 C13 1.536(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.439(2) . ?
C7 C12 1.393(2) . ?
C7 C8 1.422(2) . ?
C8 C9 1.404(2) . ?
C9 C10 1.386(2) . ?
C10 C11 1.403(2) . ?
C11 C12 1.395(2) . ?
C11 C17 1.536(2) . ?
C13 C15 1.516(3) . ?
C13 C16 1.523(3) . ?
C13 C14 1.528(3) . ?
C17 C18 1.530(2) . ?
C17 C20 1.531(2) . ?
C17 C19 1.531(2) . ?
C21 C22 1.398(2) . ?
C22 C23 1.490(2) . ?
C23 C24B 1.485(7) . ?
C23 C24A 1.550(3) . ?
C26 C25A 1.496(3) . ?
C26 C25B 1.587(6) . ?
C27 C28 1.392(2) . ?
C28 C29 1.493(2) . ?
C29 C30A 1.519(3) . ?
C29 C30B 1.534(13) . ?
C30A C31A 1.531(4) . ?
C31A C32 1.507(3) . ?
C30B C31B 1.43(4) . ?
C31B C32 1.523(16) . ?
C37 C38 1.491(3) . ?
C39 C40 1.501(3) . ?
C24A C25A 1.526(4) . ?
C24B C25B 1.513(11) . ?

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
Li2 I1 Li1 52.19(8) . . ?
Li1 I2 Li3 134.11(8) . 3_666 ?
Li1 I2 Li3 61.11(8) . . ?
Li3 I2 Li3 86.60(8) 3_666 . ?
N1 Li1 C21 90.19(12) . . ?
N1 Li1 Li2 56.34(10) . . ?
C21 Li1 Li2 118.20(14) . . ?
N1 Li1 C27 76.66(10) . . ?
C21 Li1 C27 165.49(14) . . ?
Li2 Li1 C27 49.06(9) . . ?
N1 Li1 I2 126.72(13) . . ?
C21 Li1 I2 100.72(10) . . ?
Li2 Li1 I2 141.06(14) . . ?
C27 Li1 I2 92.17(10) . . ?
N1 Li1 I1 107.86(11) . . ?
C21 Li1 I1 89.87(10) . . ?
Li2 Li1 I1 61.13(9) . . ?
C27 Li1 I1 88.39(9) . . ?
I2 Li1 I1 123.95(10) . . ?
N1 Li1 Li3 89.58(12) . . ?
C21 Li1 Li3 48.17(8) . . ?
Li2 Li1 Li3 145.22(15) . . ?
C27 Li1 Li3 136.20(13) . . ?
I2 Li1 Li3 63.21(8) . . ?
I1 Li1 Li3 135.28(12) . . ?
O1B Li2 C27 110.6(5) . . ?
O1A Li2 C27 132.73(16) . . ?
O1B Li2 N1 111.2(5) . . ?
O1A Li2 N1 103.29(14) . . ?
C27 Li2 N1 85.70(12) . . ?
O1B Li2 Li1 162.2(5) . . ?
O1A Li2 Li1 149.62(17) . . ?
C27 Li2 Li1 68.60(11) . . ?
N1 Li2 Li1 51.31(10) . . ?
O1B Li2 C8 89.4(5) . . ?
O1A Li2 C8 91.19(12) . . ?
C27 Li2 C8 73.69(10) . . ?
N1 Li2 C8 30.06(6) . . ?
Li1 Li2 C8 73.25(10) . . ?
O1B Li2 I1 128.9(5) . . ?
O1A Li2 I1 116.77(13) . . ?
C27 Li2 I1 103.20(12) . . ?
N1 Li2 I1 108.50(11) . . ?
Li1 Li2 I1 66.68(9) . . ?
C8 Li2 I1 137.50(11) . . ?
O2 Li3 C21 114.33(14) . . ?
O2 Li3 I2 108.53(12) . 3_666 ?
C21 Li3 I2 111.50(12) . 3_666 ?
O2 Li3 Li1 115.43(13) . . ?
C21 Li3 Li1 53.48(9) . . ?
I2 Li3 Li1 135.81(12) 3_666 . ?
O2 Li3 I2 128.38(13) . . ?
C21 Li3 I2 98.64(11) . . ?
I2 Li3 I2 93.40(8) 3_666 . ?
Li1 Li3 I2 55.69(8) . . ?
C33A O1A C35A 113.12(18) . . ?
C33A O1A Li2 129.45(18) . . ?
C35A O1A Li2 114.64(16) . . ?
O1A C33A C34A 111.7(2) . . ?
O1A C35A C36A 113.4(2) . . ?
C35B O1B C33B 118.2(15) . . ?
C35B O1B Li2 122.9(12) . . ?
C33B O1B Li2 117.0(12) . . ?
C34B C33B O1B 119(2) . . ?
C36B C35B O1B 114.4(19) . . ?
C37 O2 C39 109.30(13) . . ?
C37 O2 Li3 125.23(13) . . ?
C39 O2 Li3 121.11(13) . . ?
C1 N1 C8 103.18(12) . . ?
C1 N1 Li1 123.30(13) . . ?
C8 N1 Li1 130.68(13) . . ?
C1 N1 Li2 122.07(12) . . ?
C8 N1 Li2 97.89(12) . . ?
Li1 N1 Li2 72.34(12) . . ?
N3 N2 C21 116.81(12) . . ?
N3 N2 C2 117.23(12) . . ?
C21 N2 C2 125.88(12) . . ?
N4 N3 N2 101.70(12) . . ?
N3 N4 C22 113.06(13) . . ?
N3 N4 C26 119.31(13) . . ?
C22 N4 C26 127.47(14) . . ?
N6 N5 C27 116.95(13) . . ?
N6 N5 C9 118.23(13) . . ?
C27 N5 C9 124.82(13) . . ?
N7 N6 N5 101.54(12) . . ?
N6 N7 C28 112.90(13) . . ?
N6 N7 C32 119.62(14) . . ?
C28 N7 C32 127.45(14) . . ?
N1 C1 C2 129.46(13) . . ?
N1 C1 C6 113.64(13) . . ?
C2 C1 C6 116.89(13) . . ?
C3 C2 C1 120.52(14) . . ?
C3 C2 N2 119.26(13) . . ?
C1 C2 N2 120.09(13) . . ?
C2 C3 C4 122.10(14) . . ?
C5 C4 C3 118.21(14) . . ?
C5 C4 C13 122.69(14) . . ?
C3 C4 C13 119.09(13) . . ?
C4 C5 C6 119.91(14) . . ?
C5 C6 C1 122.25(14) . . ?
C5 C6 C7 132.92(14) . . ?
C1 C6 C7 104.84(13) . . ?
C12 C7 C8 122.15(14) . . ?
C12 C7 C6 132.69(14) . . ?
C8 C7 C6 105.09(13) . . ?
N1 C8 C9 129.99(14) . . ?
N1 C8 C7 113.23(13) . . ?
C9 C8 C7 116.76(13) . . ?
N1 C8 Li2 52.05(9) . . ?
C9 C8 Li2 93.52(11) . . ?
C7 C8 Li2 131.16(12) . . ?
C10 C9 C8 120.71(14) . . ?
C10 C9 N5 119.74(13) . . ?
C8 C9 N5 119.54(13) . . ?
C9 C10 C11 122.18(14) . . ?
C12 C11 C10 118.02(14) . . ?
C12 C11 C17 120.46(14) . . ?
C10 C11 C17 121.47(14) . . ?
C7 C12 C11 120.16(14) . . ?
C15 C13 C16 108.88(18) . . ?
C15 C13 C14 107.23(18) . . ?
C16 C13 C14 109.05(19) . . ?
C15 C13 C4 112.54(14) . . ?
C16 C13 C4 108.68(15) . . ?
C14 C13 C4 110.39(15) . . ?
C18 C17 C20 108.44(14) . . ?
C18 C17 C19 107.30(15) . . ?
C20 C17 C19 109.67(14) . . ?
C18 C17 C11 110.62(13) . . ?
C20 C17 C11 111.66(13) . . ?
C19 C17 C11 109.06(13) . . ?
N2 C21 C22 100.22(12) . . ?
N2 C21 Li3 128.93(13) . . ?
C22 C21 Li3 125.82(13) . . ?
N2 C21 Li1 103.30(12) . . ?
C22 C21 Li1 114.91(12) . . ?
Li3 C21 Li1 78.35(11) . . ?
N4 C22 C21 108.20(13) . . ?
N4 C22 C23 120.35(14) . . ?
C21 C22 C23 131.44(14) . . ?
C24B C23 C22 114.6(3) . . ?
C22 C23 C24A 110.56(17) . . ?
N4 C26 C25A 109.99(16) . . ?
N4 C26 C25B 107.0(2) . . ?
N5 C27 C28 100.24(13) . . ?
N5 C27 Li2 114.05(13) . . ?
C28 C27 Li2 144.99(15) . . ?
N5 C27 Li1 107.22(12) . . ?
C28 C27 Li1 115.03(12) . . ?
Li2 C27 Li1 62.35(11) . . ?
N7 C28 C27 108.36(14) . . ?
N7 C28 C29 120.02(14) . . ?
C27 C28 C29 131.44(15) . . ?
C28 C29 C30A 112.24(15) . . ?
C28 C29 C30B 111.1(6) . . ?
C29 C30A C31A 110.8(2) . . ?
C32 C31A C30A 111.4(2) . . ?
C31B C30B C29 115.0(17) . . ?
C30B C31B C32 119(2) . . ?
N7 C32 C31A 108.86(19) . . ?
N7 C32 C31B 110.8(11) . . ?
O2 C37 C38 110.68(14) . . ?
O2 C39 C40 110.29(14) . . ?
C25A C24A C23 112.0(2) . . ?
C26 C25A C24A 109.4(3) . . ?
C23 C24B C25B 109.9(6) . . ?
C24B C25B C26 111.8(5) . . ?

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
C35A O1A C33A C34A -172.2(3) . . . . ?
Li2 O1A C33A C34A 28.1(4) . . . . ?
C33A O1A C35A C36A 73.5(3) . . . . ?
Li2 O1A C35A C36A -123.6(2) . . . . ?
C35B O1B C33B C34B -46(3) . . . . ?
Li2 O1B C33B C34B 119(2) . . . . ?
C33B O1B C35B C36B -158(2) . . . . ?
Li2 O1B C35B C36B 38(3) . . . . ?
C21 N2 N3 N4 -0.54(17) . . . . ?
C2 N2 N3 N4 176.33(12) . . . . ?
N2 N3 N4 C22 1.00(17) . . . . ?
N2 N3 N4 C26 176.72(14) . . . . ?
C27 N5 N6 N7 0.45(18) . . . . ?
C9 N5 N6 N7 179.56(13) . . . . ?
N5 N6 N7 C28 0.00(18) . . . . ?
N5 N6 N7 C32 -178.13(15) . . . . ?
C8 N1 C1 C2 177.68(15) . . . . ?
Li1 N1 C1 C2 15.0(2) . . . . ?
Li2 N1 C1 C2 -74.1(2) . . . . ?
C8 N1 C1 C6 -1.41(16) . . . . ?
Li1 N1 C1 C6 -164.12(14) . . . . ?
Li2 N1 C1 C6 106.83(16) . . . . ?
N1 C1 C2 C3 177.29(15) . . . . ?
C6 C1 C2 C3 -3.6(2) . . . . ?
N1 C1 C2 N2 -6.7(2) . . . . ?
C6 C1 C2 N2 172.34(13) . . . . ?
N3 N2 C2 C3 -46.58(19) . . . . ?
C21 N2 C2 C3 129.97(16) . . . . ?
N3 N2 C2 C1 137.40(14) . . . . ?
C21 N2 C2 C1 -46.1(2) . . . . ?
C1 C2 C3 C4 2.6(2) . . . . ?
N2 C2 C3 C4 -173.44(14) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 C3 C4 C13 179.77(14) . . . . ?
C3 C4 C5 C6 -2.2(2) . . . . ?
C13 C4 C5 C6 178.51(14) . . . . ?
C4 C5 C6 C1 1.0(2) . . . . ?
C4 C5 C6 C7 -179.62(16) . . . . ?
N1 C1 C6 C5 -178.87(14) . . . . ?
C2 C1 C6 C5 1.9(2) . . . . ?
N1 C1 C6 C7 1.61(17) . . . . ?
C2 C1 C6 C7 -177.61(13) . . . . ?
C5 C6 C7 C12 -3.6(3) . . . . ?
C1 C6 C7 C12 175.79(16) . . . . ?
C5 C6 C7 C8 179.49(16) . . . . ?
C1 C6 C7 C8 -1.07(16) . . . . ?
C1 N1 C8 C9 -177.88(15) . . . . ?
Li1 N1 C8 C9 -17.0(3) . . . . ?
Li2 N1 C8 C9 56.45(19) . . . . ?
C1 N1 C8 C7 0.66(16) . . . . ?
Li1 N1 C8 C7 161.54(15) . . . . ?
Li2 N1 C8 C7 -125.00(14) . . . . ?
C1 N1 C8 Li2 125.67(14) . . . . ?
Li1 N1 C8 Li2 -73.46(16) . . . . ?
C12 C7 C8 N1 -177.00(14) . . . . ?
C6 C7 C8 N1 0.27(17) . . . . ?
C12 C7 C8 C9 1.8(2) . . . . ?
C6 C7 C8 C9 179.03(13) . . . . ?
C12 C7 C8 Li2 123.91(16) . . . . ?
C6 C7 C8 Li2 -58.82(18) . . . . ?
N1 C8 C9 C10 177.54(15) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
Li2 C8 C9 C10 -141.28(14) . . . . ?
N1 C8 C9 N5 -3.8(2) . . . . ?
C7 C8 C9 N5 177.67(13) . . . . ?
Li2 C8 C9 N5 37.36(15) . . . . ?
N6 N5 C9 C10 -30.1(2) . . . . ?
C27 N5 C9 C10 148.96(15) . . . . ?
N6 N5 C9 C8 151.27(14) . . . . ?
C27 N5 C9 C8 -29.7(2) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
N5 C9 C10 C11 -178.67(14) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C9 C10 C11 C17 -177.12(14) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C6 C7 C12 C11 -177.94(15) . . . . ?
C10 C11 C12 C7 0.4(2) . . . . ?
C17 C11 C12 C7 177.91(14) . . . . ?
C5 C4 C13 C15 6.3(2) . . . . ?
C3 C4 C13 C15 -172.95(17) . . . . ?
C5 C4 C13 C16 -114.34(19) . . . . ?
C3 C4 C13 C16 66.4(2) . . . . ?
C5 C4 C13 C14 126.11(19) . . . . ?
C3 C4 C13 C14 -53.2(2) . . . . ?
C12 C11 C17 C18 43.0(2) . . . . ?
C10 C11 C17 C18 -139.59(16) . . . . ?
C12 C11 C17 C20 163.90(15) . . . . ?
C10 C11 C17 C20 -18.7(2) . . . . ?
C12 C11 C17 C19 -74.74(19) . . . . ?
C10 C11 C17 C19 102.63(18) . . . . ?
N3 N2 C21 C22 -0.10(17) . . . . ?
C2 N2 C21 C22 -176.66(13) . . . . ?
N3 N2 C21 Li3 155.42(15) . . . . ?
C2 N2 C21 Li3 -21.1(2) . . . . ?
N3 N2 C21 Li1 -118.94(13) . . . . ?
C2 N2 C21 Li1 64.50(17) . . . . ?
N3 N4 C22 C21 -1.14(18) . . . . ?
C26 N4 C22 C21 -176.44(16) . . . . ?
N3 N4 C22 C23 177.88(14) . . . . ?
C26 N4 C22 C23 2.6(3) . . . . ?
N2 C21 C22 N4 0.70(16) . . . . ?
Li3 C21 C22 N4 -155.87(14) . . . . ?
Li1 C21 C22 N4 110.66(14) . . . . ?
N2 C21 C22 C23 -178.17(16) . . . . ?
Li3 C21 C22 C23 25.3(3) . . . . ?
Li1 C21 C22 C23 -68.2(2) . . . . ?
N4 C22 C23 C24B 11.7(5) . . . . ?
C21 C22 C23 C24B -169.5(4) . . . . ?
N4 C22 C23 C24A -15.2(3) . . . . ?
C21 C22 C23 C24A 163.5(2) . . . . ?
N3 N4 C26 C25A 165.47(19) . . . . ?
C22 N4 C26 C25A -19.5(3) . . . . ?
N3 N4 C26 C25B -160.0(3) . . . . ?
C22 N4 C26 C25B 15.0(4) . . . . ?
N6 N5 C27 C28 -0.68(18) . . . . ?
C9 N5 C27 C28 -179.72(14) . . . . ?
N6 N5 C27 Li2 172.11(14) . . . . ?
C9 N5 C27 Li2 -6.9(2) . . . . ?
N6 N5 C27 Li1 -121.08(14) . . . . ?
C9 N5 C27 Li1 59.88(17) . . . . ?
N6 N7 C28 C27 -0.42(19) . . . . ?
C32 N7 C28 C27 177.54(17) . . . . ?
N6 N7 C28 C29 175.27(15) . . . . ?
C32 N7 C28 C29 -6.8(3) . . . . ?
N5 C27 C28 N7 0.61(17) . . . . ?
Li2 C27 C28 N7 -167.9(2) . . . . ?
Li1 C27 C28 N7 115.22(14) . . . . ?
N5 C27 C28 C29 -174.41(17) . . . . ?
Li2 C27 C28 C29 17.1(4) . . . . ?
Li1 C27 C28 C29 -59.8(2) . . . . ?
N7 C28 C29 C30A 18.0(2) . . . . ?
C27 C28 C29 C30A -167.42(18) . . . . ?
N7 C28 C29 C30B -19.9(10) . . . . ?
C27 C28 C29 C30B 154.6(10) . . . . ?
C28 C29 C30A C31A -44.8(3) . . . . ?
C29 C30A C31A C32 62.3(3) . . . . ?
C28 C29 C30B C31B 44(3) . . . . ?
C29 C30B C31B C32 -44(4) . . . . ?
N6 N7 C32 C31A -160.4(2) . . . . ?
C28 N7 C32 C31A 21.8(3) . . . . ?
N6 N7 C32 C31B -173(2) . . . . ?
C28 N7 C32 C31B 10(2) . . . . ?
C30A C31A C32 N7 -47.9(3) . . . . ?
C30B C31B C32 N7 17(4) . . . . ?
C39 O2 C37 C38 -179.00(14) . . . . ?
Li3 O2 C37 C38 24.4(2) . . . . ?
C37 O2 C39 C40 176.23(14) . . . . ?
Li3 O2 C39 C40 -26.1(2) . . . . ?
C22 C23 C24A C25A 45.5(4) . . . . ?
N4 C26 C25A C24A 48.0(3) . . . . ?
C23 C24A C25A C26 -64.0(4) . . . . ?
C22 C23 C24B C25B -43.5(8) . . . . ?
C23 C24B C25B C26 62.9(8) . . . . ?
N4 C26 C25B C24B -46.9(6) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.057



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, diethylether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_sh_sh_15_0m
_database_code_depnum_ccdc_archive 'CCDC 2047516'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT331_sh_sh_15_0m         
;
PROBLEM: Small Aver Phenyl C-C Dist C200     --C202_a   .       1.36 Ang.
RESPONSE: The error results from a combined rotational and symmetry disorder of one of the lattice benzene molecules
;
# Added during the CSD deposition process: Tuesday 01 December 2020 10:18 AM
# end Validation Reply Form

_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H40 N7, 6(C3 H3)'
_chemical_formula_sum            'C50 H58 I N7'
_chemical_formula_weight         883.93
_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 0.0033 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'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5612(6)
_cell_length_b                   15.8193(9)
_cell_length_c                   15.8498(8)
_cell_angle_alpha                113.980(2)
_cell_angle_beta                 96.942(2)
_cell_angle_gamma                105.305(2)
_cell_volume                     2254.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54094
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.467
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5776
_reflns_number_total             8291
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 suite, 2020'
_computing_data_collection       'Bruker Apex3 suite, 2020'
_computing_data_reduction        'Bruker Apex3 suite, 2020'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.6272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0978
_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
 C200-C201
 1.49 with sigma of 0.01
 C201-C202
 1.49 with sigma of 0.01
 C100-C101
 1.49 with sigma of 0.01
 C101-C102
 1.49 with sigma of 0.01
 C102-C103
 1.49 with sigma of 0.01
 C103-C104
 1.49 with sigma of 0.01
 C104-C105
 1.49 with sigma of 0.01
 C105-C100
 1.49 with sigma of 0.01
 C300-C301
 1.49 with sigma of 0.01
 C301-C302
 1.49 with sigma of 0.01
 C302-C303
 1.49 with sigma of 0.01
 C303-C304
 1.49 with sigma of 0.01
 C304-C305
 1.49 with sigma of 0.01
 C305-C300
 1.49 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C1(H1), C2(H2), C21(H21), C23(H23), C401(H401),
 C402(H402), C400(H400), C105(H105), C104(H104), C100(H100), C101(H101),
 C103(H103), C102(H102), C201(H201), C200(H200), C202(H202), C302(H302),
 C301(H301), C303(H303), C304(H304), C300(H300), C305(H305)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.79653(3) 0.60474(2) 0.71275(2) 0.03308(11) Uani 1 1 d . . . . .
N10 N 0.4158(3) 0.3835(2) 0.7094(2) 0.0164(7) Uani 1 1 d . . . . .
N4 N 0.6388(3) 0.4725(2) 0.9928(2) 0.0183(7) Uani 1 1 d . . . . .
N6 N 0.7064(3) 0.5681(2) 1.0304(2) 0.0167(7) Uani 1 1 d . . . . .
N3 N 0.1978(3) 0.4711(2) 0.5483(2) 0.0221(8) Uani 1 1 d . . . . .
N2 N 0.5923(3) 0.4470(2) 0.9006(2) 0.0155(7) Uani 1 1 d . . . . .
N5 N 0.2629(3) 0.5618(2) 0.5632(2) 0.0192(7) Uani 1 1 d . . . . .
N1 N 0.2973(3) 0.4409(2) 0.5696(2) 0.0168(7) Uani 1 1 d . . . . .
C13 C 0.3306(4) 0.3197(3) 0.6200(2) 0.0167(8) Uani 1 1 d . . . . .
C14 C 0.3028(4) 0.2181(3) 0.5955(2) 0.0161(8) Uani 1 1 d . . . . .
C20 C 0.3791(3) 0.2196(3) 0.6782(2) 0.0161(8) Uani 1 1 d . . . . .
C15 C 0.2172(4) 0.1443(3) 0.5082(3) 0.0188(9) Uani 1 1 d . . . . .
H15 H 0.2015 0.0772 0.4931 0.023 Uiso 1 1 calc R . . . .
C18 C 0.2678(4) 0.3404(3) 0.5522(2) 0.0164(8) Uani 1 1 d . . . . .
C19 C 0.4434(4) 0.3217(3) 0.7434(2) 0.0160(8) Uani 1 1 d . . . . .
C16 C 0.1542(4) 0.1673(3) 0.4422(3) 0.0191(9) Uani 1 1 d . . . . .
C3 C 0.3994(4) 0.5894(3) 0.5925(3) 0.0201(9) Uani 1 1 d . . . . .
C17 C 0.1814(4) 0.2663(3) 0.4655(2) 0.0193(9) Uani 1 1 d . . . . .
H17 H 0.1400 0.2834 0.4211 0.023 Uiso 1 1 calc R . . . .
C1 C 0.4218(4) 0.5106(3) 0.5976(3) 0.0222(9) Uani 1 1 d . . . . .
H1 H 0.5071 0.5054 0.6168 0.027 Uiso 1 1 calc R . . . .
C2 C 0.6298(4) 0.5244(3) 0.8813(3) 0.0199(9) Uani 1 1 d . . . . .
H2 H 0.6087 0.5235 0.8209 0.024 Uiso 1 1 calc R . . . .
C24 C 0.5229(4) 0.3454(3) 0.8332(2) 0.0169(8) Uani 1 1 d . . . . .
C21 C 0.3980(4) 0.1471(3) 0.7017(3) 0.0198(9) Uani 1 1 d . . . . .
H21 H 0.3546 0.0797 0.6566 0.024 Uiso 1 1 calc R . . . .
C10 C 0.8292(4) 0.7328(3) 1.1614(3) 0.0270(10) Uani 1 1 d . . . . .
H10A H 0.9000 0.7689 1.2229 0.032 Uiso 1 1 calc R . . . .
H10B H 0.7499 0.7541 1.1717 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7042(4) 0.6039(3) 0.9660(3) 0.0205(9) Uani 1 1 d . . . . .
C12 C 0.7869(4) 0.6228(3) 1.1305(2) 0.0219(9) Uani 1 1 d . . . . .
H12A H 0.8686 0.6041 1.1372 0.026 Uiso 1 1 calc R . . . .
H12B H 0.7323 0.6062 1.1717 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5385(4) 0.2723(3) 0.8550(3) 0.0192(9) Uani 1 1 d . . . . .
H23 H 0.5917 0.2904 0.9165 0.023 Uiso 1 1 calc R . . . .
C22 C 0.4786(4) 0.1716(3) 0.7895(3) 0.0196(9) Uani 1 1 d . . . . .
C5 C 0.4916(4) 0.6873(3) 0.6091(3) 0.0284(10) Uani 1 1 d . . . . .
H5A H 0.5742 0.6805 0.5877 0.034 Uiso 1 1 calc R . . . .
H5B H 0.5196 0.7339 0.6781 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0631(4) 0.0859(3) 0.3440(3) 0.0256(10) Uani 1 1 d . . . . .
C8 C 0.8843(4) 0.7589(3) 1.0872(3) 0.0298(10) Uani 1 1 d . . . . .
H8A H 0.9152 0.8312 1.1113 0.036 Uiso 1 1 calc R . . . .
H8B H 0.9635 0.7375 1.0766 0.036 Uiso 1 1 calc R . . . .
C29 C 0.5038(4) 0.0944(3) 0.8177(3) 0.0266(10) Uani 1 1 d . . . . .
C9 C 0.2796(4) 0.7227(3) 0.5741(3) 0.0327(11) Uani 1 1 d . . . . .
H9A H 0.2921 0.7599 0.6438 0.039 Uiso 1 1 calc R . . . .
H9B H 0.2369 0.7546 0.5425 0.039 Uiso 1 1 calc R . . . .
C11 C 0.1861(4) 0.6171(3) 0.5387(3) 0.0324(10) Uani 1 1 d . . . . .
H11A H 0.1091 0.6167 0.5687 0.039 Uiso 1 1 calc R . . . .
H11B H 0.1489 0.5858 0.4685 0.039 Uiso 1 1 calc R . . . .
C6 C 0.7758(4) 0.7092(3) 0.9935(3) 0.0317(11) Uani 1 1 d . . . . .
H6A H 0.7092 0.7438 0.9998 0.038 Uiso 1 1 calc R . . . .
H6B H 0.8184 0.7141 0.9426 0.038 Uiso 1 1 calc R . . . .
C401 C 0.8952(4) 0.4268(4) 0.9234(3) 0.0411(12) Uani 1 1 d . . . . .
H401 H 0.8231 0.3760 0.8705 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4176(4) 0.7267(3) 0.5536(3) 0.0345(11) Uani 1 1 d . . . . .
H7A H 0.4052 0.6869 0.4843 0.041 Uiso 1 1 calc R . . . .
H7B H 0.4729 0.7957 0.5719 0.041 Uiso 1 1 calc R . . . .
C402 C 0.9322(4) 0.4146(3) 1.0029(3) 0.0402(12) Uani 1 1 d . . . . .
H402 H 0.8850 0.3557 1.0051 0.048 Uiso 1 1 calc R . . . .
C400 C 0.9620(5) 0.5121(4) 0.9204(3) 0.0402(12) Uani 1 1 d . . . . .
H400 H 0.9358 0.5208 0.8659 0.048 Uiso 1 1 calc R . . . .
C31 C 0.4606(5) -0.0070(3) 0.7306(3) 0.0421(12) Uani 1 1 d . . . . .
H31A H 0.3621 -0.0312 0.7036 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.4846 -0.0533 0.7503 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.5074 -0.0015 0.6824 0.063 Uiso 1 1 calc GR . . . .
C26 C -0.0386(5) 0.0050(3) 0.3560(3) 0.0498(14) Uani 1 1 d . . . . .
H26A H 0.0109 -0.0238 0.3867 0.075 Uiso 1 1 calc GR . . . .
H26B H -0.0965 -0.0464 0.2931 0.075 Uiso 1 1 calc GR . . . .
H26C H -0.0951 0.0335 0.3959 0.075 Uiso 1 1 calc GR . . . .
C28 C -0.0184(5) 0.1246(3) 0.2921(3) 0.0502(14) Uani 1 1 d . . . . .
H28A H -0.0732 0.1555 0.3320 0.075 Uiso 1 1 calc GR . . . .
H28B H -0.0784 0.0698 0.2315 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.0437 0.1734 0.2792 0.075 Uiso 1 1 calc GR . . . .
C105 C 0.4379(5) 0.7934(4) 0.8547(3) 0.0533(15) Uani 1 1 d D . . . .
H105 H 0.5127 0.8519 0.8733 0.064 Uiso 1 1 calc R . . . .
C104 C 0.3080(6) 0.7962(4) 0.8432(3) 0.0546(14) Uani 1 1 d D . . . .
H104 H 0.2932 0.8560 0.8539 0.066 Uiso 1 1 calc R . . . .
C100 C 0.4619(6) 0.7078(4) 0.8400(3) 0.0578(15) Uani 1 1 d D . . . .
H100 H 0.5523 0.7074 0.8475 0.069 Uiso 1 1 calc R . . . .
C101 C 0.3545(7) 0.6223(4) 0.8143(4) 0.0652(18) Uani 1 1 d D . . . .
H101 H 0.3706 0.5633 0.8053 0.078 Uiso 1 1 calc R . . . .
C27 C 0.1524(5) 0.0416(4) 0.2839(3) 0.0647(17) Uani 1 1 d . . . . .
H27A H 0.2192 0.0933 0.2774 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.0958 -0.0094 0.2205 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.1998 0.0122 0.3151 0.097 Uiso 1 1 calc GR . . . .
C103 C 0.1998(5) 0.7110(4) 0.8158(4) 0.0630(17) Uani 1 1 d D . . . .
H103 H 0.1095 0.7116 0.8064 0.076 Uiso 1 1 calc R . . . .
C30 C 0.4209(6) 0.0866(3) 0.8889(3) 0.0536(15) Uani 1 1 d . . . . .
H30A H 0.4471 0.1513 0.9445 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.4389 0.0394 0.9097 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.3239 0.0639 0.8580 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.6547(5) 0.1255(3) 0.8641(4) 0.0576(15) Uani 1 1 d . . . . .
H32A H 0.7081 0.1375 0.8211 0.086 Uiso 1 1 calc GR . . . .
H32B H 0.6713 0.0730 0.8764 0.086 Uiso 1 1 calc GR . . . .
H32C H 0.6814 0.1860 0.9246 0.086 Uiso 1 1 calc GR . . . .
C102 C 0.2228(6) 0.6237(4) 0.8018(4) 0.074(2) Uani 1 1 d D . . . .
H102 H 0.1481 0.5653 0.7837 0.089 Uiso 1 1 calc R . . . .
C201 C 1.0094(10) 0.9079(5) 0.9517(5) 0.082(2) Uani 1 1 d D . . . .
H201 H 1.0157 0.8444 0.9189 0.098 Uiso 1 1 calc R . . . .
C200 C 0.8855(8) 0.9228(6) 0.9460(5) 0.082(2) Uani 1 1 d D . . . .
H200 H 0.8051 0.8680 0.9072 0.098 Uiso 1 1 calc R . . . .
C202 C 1.1242(7) 0.9913(8) 1.0084(6) 0.088(2) Uani 1 1 d D . . . .
H202 H 1.2114 0.9848 1.0137 0.106 Uiso 1 1 calc R . . . .
C302 C 0.2452(7) 0.6950(6) 0.3353(4) 0.0699(19) Uani 1 1 d D . . . .
H302 H 0.3049 0.6599 0.3145 0.084 Uiso 1 1 calc R . . . .
C301 C 0.2935(6) 0.7955(6) 0.3717(5) 0.078(2) Uani 1 1 d D . . . .
H301 H 0.3839 0.8291 0.3742 0.094 Uiso 1 1 calc R . . . .
C303 C 0.1150(8) 0.6434(5) 0.3275(4) 0.0760(19) Uani 1 1 d D . . . .
H303 H 0.0841 0.5736 0.3012 0.091 Uiso 1 1 calc R . . . .
C304 C 0.0305(6) 0.6943(7) 0.3583(4) 0.088(3) Uani 1 1 d D . . . .
H304 H -0.0610 0.6591 0.3522 0.105 Uiso 1 1 calc R . . . .
C300 C 0.2075(9) 0.8472(5) 0.4049(5) 0.093(2) Uani 1 1 d D . . . .
H300 H 0.2392 0.9171 0.4320 0.111 Uiso 1 1 calc R . . . .
C305 C 0.0741(8) 0.7955(7) 0.3980(5) 0.092(3) Uani 1 1 d D . . . .
H305 H 0.0141 0.8298 0.4206 0.110 Uiso 1 1 calc R . . . .


_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
N10 C13 1.373(4) . ?
N10 C19 1.368(4) . ?
N4 N6 1.322(4) . ?
N4 N2 1.335(4) . ?
N6 C4 1.354(4) . ?
N6 C12 1.469(4) . ?
N3 N5 1.324(4) . ?
N3 N1 1.324(4) . ?
N2 C2 1.351(4) . ?
N2 C24 1.434(4) . ?
N5 C3 1.351(5) . ?
N5 C11 1.466(5) . ?
N1 C18 1.437(4) . ?
N1 C1 1.355(4) . ?
C13 C14 1.427(5) . ?
C13 C18 1.390(5) . ?
C14 C20 1.441(5) . ?
C14 C15 1.387(5) . ?
C20 C19 1.426(5) . ?
C20 C21 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C18 C17 1.385(5) . ?
C19 C24 1.409(5) . ?
C16 C17 1.393(5) . ?
C16 C25 1.536(5) . ?
C3 C1 1.361(5) . ?
C3 C5 1.492(5) . ?
C17 H17 0.9500 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C4 1.361(5) . ?
C24 C23 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.520(5) . ?
C10 C8 1.524(5) . ?
C4 C6 1.484(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.407(5) . ?
C22 C29 1.531(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.519(6) . ?
C25 C26 1.533(5) . ?
C25 C28 1.520(6) . ?
C25 C27 1.521(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C6 1.517(5) . ?
C29 C31 1.533(5) . ?
C29 C30 1.533(6) . ?
C29 C32 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C11 1.521(5) . ?
C9 C7 1.522(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C401 H401 0.9500 . ?
C401 C402 1.376(6) . ?
C401 C400 1.370(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C402 H402 0.9500 . ?
C402 C400 1.383(6) 2_767 ?
C400 C402 1.383(6) 2_767 ?
C400 H400 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C105 H105 0.9500 . ?
C105 C104 1.377(6) . ?
C105 C100 1.374(6) . ?
C104 H104 0.9500 . ?
C104 C103 1.380(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.384(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.389(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C103 H103 0.9500 . ?
C103 C102 1.398(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C102 H102 0.9500 . ?
C201 H201 0.9500 . ?
C201 C200 1.388(7) . ?
C201 C202 1.395(7) . ?
C200 H200 0.9500 . ?
C200 C202 1.294(8) 2_777 ?
C202 C200 1.294(8) 2_777 ?
C202 H202 0.9500 . ?
C302 H302 0.9500 . ?
C302 C301 1.369(7) . ?
C302 C303 1.363(6) . ?
C301 H301 0.9500 . ?
C301 C300 1.389(7) . ?
C303 H303 0.9500 . ?
C303 C304 1.360(7) . ?
C304 H304 0.9500 . ?
C304 C305 1.375(7) . ?
C300 H300 0.9500 . ?
C300 C305 1.396(7) . ?
C305 H305 0.9500 . ?

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
C19 N10 C13 103.1(3) . . ?
N6 N4 N2 103.2(3) . . ?
N4 N6 C4 113.5(3) . . ?
N4 N6 C12 120.2(3) . . ?
C4 N6 C12 126.0(3) . . ?
N5 N3 N1 103.3(3) . . ?
N4 N2 C2 112.4(3) . . ?
N4 N2 C24 120.1(3) . . ?
C2 N2 C24 127.2(3) . . ?
N3 N5 C3 113.3(3) . . ?
N3 N5 C11 119.4(3) . . ?
C3 N5 C11 126.9(3) . . ?
N3 N1 C18 120.0(3) . . ?
N3 N1 C1 112.7(3) . . ?
C1 N1 C18 127.0(3) . . ?
N10 C13 C14 114.1(3) . . ?
N10 C13 C18 129.2(3) . . ?
C18 C13 C14 116.7(3) . . ?
C13 C14 C20 104.2(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 C20 134.6(3) . . ?
C19 C20 C14 104.4(3) . . ?
C21 C20 C14 134.3(3) . . ?
C21 C20 C19 121.2(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C13 C18 N1 119.7(3) . . ?
C17 C18 N1 118.4(3) . . ?
C17 C18 C13 121.8(3) . . ?
N10 C19 C20 114.2(3) . . ?
N10 C19 C24 129.0(3) . . ?
C24 C19 C20 116.8(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C25 121.0(3) . . ?
C17 C16 C25 120.6(3) . . ?
N5 C3 C1 105.0(3) . . ?
N5 C3 C5 121.7(3) . . ?
C1 C3 C5 133.2(4) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N1 C1 C3 105.7(3) . . ?
N1 C1 H1 127.1 . . ?
C3 C1 H1 127.1 . . ?
N2 C2 H2 127.0 . . ?
N2 C2 C4 106.0(3) . . ?
C4 C2 H2 127.0 . . ?
C19 C24 N2 119.1(3) . . ?
C23 C24 N2 120.2(3) . . ?
C23 C24 C19 120.7(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
H10A C10 H10B 107.9 . . ?
C12 C10 H10A 109.2 . . ?
C12 C10 H10B 109.2 . . ?
C12 C10 C8 111.9(3) . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
N6 C4 C2 104.9(3) . . ?
N6 C4 C6 121.9(3) . . ?
C2 C4 C6 133.2(3) . . ?
N6 C12 C10 109.3(3) . . ?
N6 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C24 C23 H23 118.8 . . ?
C24 C23 C22 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 C29 123.0(3) . . ?
C23 C22 C29 119.5(3) . . ?
C3 C5 H5A 109.8 . . ?
C3 C5 H5B 109.8 . . ?
C3 C5 C7 109.3(3) . . ?
H5A C5 H5B 108.3 . . ?
C7 C5 H5A 109.8 . . ?
C7 C5 H5B 109.8 . . ?
C26 C25 C16 110.0(3) . . ?
C28 C25 C16 112.2(3) . . ?
C28 C25 C26 107.3(4) . . ?
C28 C25 C27 109.5(4) . . ?
C27 C25 C16 108.6(3) . . ?
C27 C25 C26 109.1(4) . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C6 C8 C10 110.7(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C22 C29 C31 111.6(3) . . ?
C22 C29 C30 108.5(3) . . ?
C30 C29 C31 108.9(4) . . ?
C32 C29 C22 109.9(3) . . ?
C32 C29 C31 108.3(4) . . ?
C32 C29 C30 109.7(4) . . ?
H9A C9 H9B 108.0 . . ?
C11 C9 H9A 109.3 . . ?
C11 C9 H9B 109.3 . . ?
C11 C9 C7 111.6(3) . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
N5 C11 C9 109.3(3) . . ?
N5 C11 H11A 109.8 . . ?
N5 C11 H11B 109.8 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C4 C6 C8 111.4(3) . . ?
C4 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
C8 C6 H6A 109.3 . . ?
C8 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C402 C401 H401 120.0 . . ?
C400 C401 H401 120.0 . . ?
C400 C401 C402 120.1(4) . . ?
C5 C7 C9 110.5(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C401 C402 H402 119.9 . . ?
C401 C402 C400 120.1(4) . 2_767 ?
C400 C402 H402 119.9 2_767 . ?
C401 C400 C402 119.8(4) . 2_767 ?
C401 C400 H400 120.1 . . ?
C402 C400 H400 120.1 2_767 . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C104 C105 H105 119.3 . . ?
C100 C105 H105 119.3 . . ?
C100 C105 C104 121.5(5) . . ?
C105 C104 H104 120.5 . . ?
C105 C104 C103 119.1(5) . . ?
C103 C104 H104 120.5 . . ?
C105 C100 H100 120.0 . . ?
C105 C100 C101 120.0(5) . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.4 . . ?
C100 C101 C102 119.2(5) . . ?
C102 C101 H101 120.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.1(5) . . ?
C102 C103 H103 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C101 C102 C103 120.1(5) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C200 C201 H201 121.8 . . ?
C200 C201 C202 116.4(6) . . ?
C202 C201 H201 121.8 . . ?
C201 C200 H200 118.9 . . ?
C202 C200 C201 122.3(6) 2_777 . ?
C202 C200 H200 118.9 2_777 . ?
C201 C202 H202 119.3 . . ?
C200 C202 C201 121.3(6) 2_777 . ?
C200 C202 H202 119.3 2_777 . ?
C301 C302 H302 118.6 . . ?
C303 C302 H302 118.6 . . ?
C303 C302 C301 122.8(6) . . ?
C302 C301 H301 120.7 . . ?
C302 C301 C300 118.6(6) . . ?
C300 C301 H301 120.7 . . ?
C302 C303 H303 120.8 . . ?
C304 C303 C302 118.3(6) . . ?
C304 C303 H303 120.8 . . ?
C303 C304 H304 119.2 . . ?
C303 C304 C305 121.6(6) . . ?
C305 C304 H304 119.2 . . ?
C301 C300 H300 120.4 . . ?
C301 C300 C305 119.3(6) . . ?
C305 C300 H300 120.4 . . ?
C304 C305 C300 119.3(6) . . ?
C304 C305 H305 120.3 . . ?
C300 C305 H305 120.3 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
