# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_hlt2_2nd_0m
_database_code_depnum_ccdc_archive 'CCDC 1909163'
loop_
_audit_author_name
_audit_author_address
'Letao Huang'
;South China University of Technology
China
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), 2(C37 H34 N5 O), C2 N'
_chemical_formula_sum            'C76 H68 I2 N11 O2'
_chemical_formula_weight         1421.21
_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'
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      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                   11.039(3)
_cell_length_b                   11.682(7)
_cell_length_c                   15.001(5)
_cell_angle_alpha                75.10(3)
_cell_angle_beta                 71.119(10)
_cell_angle_gamma                88.843(14)
_cell_volume                     1764.8(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.118
_cell_measurement_theta_min      3.923
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.181
_exptl_absorpt_coefficient_mu    7.411
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1645 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.6966.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             723
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23021
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.206
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTUNE'
_diffrn_measurement_method       ?
_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                5606
_reflns_number_total             6444
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1650P)²+1.7119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2546
_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
 C38-N6
 1.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: N6(0.5) C39(0.5) C38(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C17(H17), C18(H18),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_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 0.22586(6) 0.70250(5) 0.02291(4) 0.1085(3) Uani 1 1 d . . . . .
O1 O 0.1850(3) 0.5114(3) 0.6389(2) 0.0585(9) Uani 1 1 d . . . . .
N1 N 0.4107(3) 0.5760(3) 0.3175(2) 0.0330(6) Uani 1 1 d . . . . .
N2 N 0.1026(4) 0.3731(4) 0.2384(3) 0.0560(10) Uani 1 1 d . . . . .
N3 N 0.4327(3) 0.5094(3) 0.1835(2) 0.0396(7) Uani 1 1 d . . . . .
N4 N 0.7886(4) 0.5947(5) 0.1122(3) 0.0626(12) Uani 1 1 d . . . . .
N5 N 0.6575(4) 0.8830(3) 0.5086(3) 0.0473(8) Uani 1 1 d . . . . .
C1 C -0.0355(4) 0.3320(4) 0.6754(3) 0.0450(9) Uani 1 1 d . . . . .
H1 H -0.042624 0.348907 0.734117 0.054 Uiso 1 1 calc R . . . .
C2 C -0.1235(4) 0.2519(4) 0.6702(3) 0.0512(10) Uani 1 1 d . . . . .
H2 H -0.190115 0.214151 0.726302 0.061 Uiso 1 1 calc R . . . .
C3 C -0.1123(4) 0.2282(4) 0.5827(4) 0.0501(10) Uani 1 1 d . . . . .
H3 H -0.172008 0.174697 0.580763 0.060 Uiso 1 1 calc R . . . .
C4 C -0.0134(4) 0.2827(4) 0.4965(3) 0.0436(8) Uani 1 1 d . . . . .
H4 H -0.006835 0.266109 0.437808 0.052 Uiso 1 1 calc R . . . .
C5 C 0.0745(3) 0.3620(3) 0.5013(3) 0.0335(7) Uani 1 1 d . . . . .
C6 C 0.0629(4) 0.3856(3) 0.5901(3) 0.0362(7) Uani 1 1 d . . . . .
C7 C 0.1699(4) 0.4712(3) 0.5753(3) 0.0370(7) Uani 1 1 d . . . . .
C8 C 0.2497(3) 0.4957(3) 0.4711(2) 0.0312(7) Uani 1 1 d . . . . .
C9 C 0.1900(3) 0.4317(3) 0.4267(3) 0.0306(7) Uani 1 1 d . . . . .
C10 C 0.2399(3) 0.4415(3) 0.3275(2) 0.0311(7) Uani 1 1 d . . . . .
C11 C 0.3610(3) 0.5099(3) 0.2754(2) 0.0314(7) Uani 1 1 d . . . . .
C12 C 0.3570(3) 0.5734(3) 0.4122(2) 0.0307(7) Uani 1 1 d . . . . .
C13 C 0.4251(3) 0.6555(3) 0.4430(3) 0.0334(7) Uani 1 1 d . . . . .
C14 C 0.4440(4) 0.6275(3) 0.5333(3) 0.0352(7) Uani 1 1 d . . . . .
H14 H 0.404269 0.558050 0.580087 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5211(4) 0.7016(3) 0.5545(3) 0.0385(8) Uani 1 1 d . . . . .
H15 H 0.534289 0.679977 0.614671 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5790(4) 0.8075(3) 0.4876(3) 0.0379(8) Uani 1 1 d . . . . .
C17 C 0.5581(4) 0.8375(3) 0.3973(3) 0.0418(8) Uani 1 1 d . . . . .
H17 H 0.594427 0.908753 0.351678 0.050 Uiso 1 1 calc R . . . .
C18 C 0.4839(4) 0.7618(3) 0.3755(3) 0.0392(8) Uani 1 1 d . . . . .
H18 H 0.472806 0.782076 0.314657 0.047 Uiso 1 1 calc R . . . .
C19 C 0.1652(4) 0.3996(4) 0.2784(3) 0.0395(8) Uani 1 1 d . . . . .
C20 C 0.4130(4) 0.4221(5) 0.1349(3) 0.0519(10) Uani 1 1 d . . . . .
H20A H 0.356079 0.450985 0.098722 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.375947 0.348960 0.182887 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.493835 0.408564 0.091125 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.5483(4) 0.5890(4) 0.1330(3) 0.0437(9) Uani 1 1 d . . . . .
H21A H 0.538109 0.660731 0.155225 0.052 Uiso 1 1 calc R . . . .
H21B H 0.563698 0.611044 0.063197 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6611(4) 0.5244(5) 0.1554(3) 0.0515(10) Uani 1 1 d . . . . .
H22A H 0.640709 0.498867 0.225752 0.062 Uiso 1 1 calc R . . . .
H22B H 0.669540 0.453659 0.131977 0.062 Uiso 1 1 calc R . . . .
C23 C 0.7875(8) 0.6922(7) 0.1600(5) 0.0855(19) Uani 1 1 d . . . . .
H23A H 0.751452 0.661314 0.229628 0.128 Uiso 1 1 calc GR . . . .
H23B H 0.736686 0.753553 0.137875 0.128 Uiso 1 1 calc GR . . . .
H23C H 0.873724 0.724340 0.143399 0.128 Uiso 1 1 calc GR . . . .
C24 C 0.8221(6) 0.6453(8) 0.0037(4) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.910411 0.675083 -0.023880 0.132 Uiso 1 1 calc GR . . . .
H24B H 0.768417 0.708880 -0.009175 0.132 Uiso 1 1 calc GR . . . .
H24C H 0.808747 0.584345 -0.025239 0.132 Uiso 1 1 calc GR . . . .
C25 C 0.8887(5) 0.5118(9) 0.1311(4) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.867919 0.478119 0.200234 0.127 Uiso 1 1 calc GR . . . .
H25B H 0.971109 0.554876 0.105576 0.127 Uiso 1 1 calc GR . . . .
H25C H 0.890966 0.449417 0.099751 0.127 Uiso 1 1 calc GR . . . .
C26 C 0.6428(5) 0.8862(3) 0.6059(3) 0.0462(9) Uani 1 1 d . . . . .
C27 C 0.5227(5) 0.8731(4) 0.6767(4) 0.0546(10) Uani 1 1 d . . . . .
H27 H 0.450099 0.859308 0.661426 0.065 Uiso 1 1 calc R . . . .
C28 C 0.5098(8) 0.8804(5) 0.7703(5) 0.0753(16) Uani 1 1 d . . . . .
H28 H 0.428873 0.870632 0.817471 0.090 Uiso 1 1 calc R . . . .
C29 C 0.6170(10) 0.9021(7) 0.7934(6) 0.089(2) Uani 1 1 d . . . . .
H29 H 0.608430 0.908282 0.855703 0.107 Uiso 1 1 calc R . . . .
C30 C 0.7358(9) 0.9145(6) 0.7241(6) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.807698 0.928915 0.739996 0.102 Uiso 1 1 calc R . . . .
C31 C 0.7514(6) 0.9059(5) 0.6293(5) 0.0647(14) Uani 1 1 d . . . . .
H31 H 0.832830 0.913283 0.583018 0.078 Uiso 1 1 calc R . . . .
C32 C 0.7473(4) 0.9672(4) 0.4299(3) 0.0460(9) Uani 1 1 d . . . . .
C33 C 0.7447(4) 1.0878(4) 0.4261(4) 0.0516(10) Uani 1 1 d . . . . .
H33 H 0.685983 1.113192 0.476241 0.062 Uiso 1 1 calc R . . . .
C34 C 0.8296(6) 1.1696(5) 0.3480(5) 0.0655(14) Uani 1 1 d . . . . .
H34 H 0.829254 1.249720 0.346410 0.079 Uiso 1 1 calc R . . . .
C35 C 0.9139(6) 1.1329(6) 0.2729(5) 0.0778(17) Uani 1 1 d . . . . .
H35 H 0.968181 1.188586 0.219252 0.093 Uiso 1 1 calc R . . . .
C36 C 0.9190(6) 1.0133(7) 0.2762(5) 0.0796(17) Uani 1 1 d . . . . .
H36 H 0.977570 0.988490 0.225611 0.096 Uiso 1 1 calc R . . . .
C37 C 0.8359(5) 0.9307(5) 0.3557(5) 0.0632(12) Uani 1 1 d . . . . .
H37 H 0.840041 0.850176 0.358963 0.076 Uiso 1 1 calc R . . . .
N6 N 0.400(3) 0.869(3) 0.100(2) 0.170(9) Uiso 0.5 1 d D U P . .
C39 C 0.664(4) 0.923(4) 0.021(3) 0.182(13) Uiso 0.5 1 d . . P . .
C38 C 0.507(4) 0.876(6) 0.072(4) 0.23(2) Uiso 0.5 1 d D . P . .


_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
O1 C7 1.223(5) . ?
N1 C11 1.337(5) . ?
N1 C12 1.343(5) . ?
N2 C19 1.144(5) . ?
N3 C11 1.351(5) . ?
N3 C20 1.454(5) . ?
N3 C21 1.458(5) . ?
N4 C22 1.503(6) . ?
N4 C23 1.492(9) . ?
N4 C24 1.504(7) . ?
N4 C25 1.503(9) . ?
N5 C16 1.407(5) . ?
N5 C26 1.425(6) . ?
N5 C32 1.425(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(6) . ?
C1 C6 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 C6 1.395(5) . ?
C5 C9 1.481(5) . ?
C6 C7 1.487(5) . ?
C7 C8 1.480(5) . ?
C8 C9 1.413(5) . ?
C8 C12 1.401(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.443(5) . ?
C10 C19 1.434(5) . ?
C12 C13 1.477(4) . ?
C13 C14 1.392(5) . ?
C13 C18 1.396(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(6) . ?
C16 C17 1.402(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.528(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.386(8) . ?
C26 C31 1.393(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.406(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(6) . ?
C32 C37 1.378(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(9) . ?
C37 H37 0.9300 . ?
C39 C38 1.68(6) . ?

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
C11 N1 C12 121.8(3) . . ?
C11 N3 C20 123.9(3) . . ?
C11 N3 C21 119.5(3) . . ?
C20 N3 C21 116.0(3) . . ?
C22 N4 C24 111.3(4) . . ?
C22 N4 C25 107.7(5) . . ?
C23 N4 C22 110.2(4) . . ?
C23 N4 C24 110.0(6) . . ?
C23 N4 C25 108.9(5) . . ?
C25 N4 C24 108.6(5) . . ?
C16 N5 C26 122.5(4) . . ?
C16 N5 C32 119.0(4) . . ?
C32 N5 C26 118.3(3) . . ?
C2 C1 H1 121.1 . . ?
C6 C1 H1 121.1 . . ?
C6 C1 C2 117.8(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C9 132.2(3) . . ?
C6 C5 C9 107.7(3) . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 C7 129.0(4) . . ?
C5 C6 C7 109.1(3) . . ?
O1 C7 C6 124.9(4) . . ?
O1 C7 C8 128.8(4) . . ?
C8 C7 C6 106.3(3) . . ?
C9 C8 C7 107.4(3) . . ?
C12 C8 C7 133.4(3) . . ?
C12 C8 C9 118.8(3) . . ?
C8 C9 C5 109.4(3) . . ?
C10 C9 C5 129.9(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 C19 120.6(3) . . ?
C19 C10 C11 122.4(3) . . ?
N1 C11 N3 115.8(3) . . ?
N1 C11 C10 121.1(3) . . ?
N3 C11 C10 123.1(3) . . ?
N1 C12 C8 120.1(3) . . ?
N1 C12 C13 113.0(3) . . ?
C8 C12 C13 126.9(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 C18 117.9(3) . . ?
C18 C13 C12 118.7(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 N5 121.4(4) . . ?
C15 C16 C17 118.2(3) . . ?
C17 C16 N5 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
N2 C19 C10 175.7(5) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 110.0 . . ?
N3 C21 H21B 110.0 . . ?
N3 C21 C22 108.2(4) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
N4 C22 C21 115.9(4) . . ?
N4 C22 H22A 108.3 . . ?
N4 C22 H22B 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N5 121.5(4) . . ?
C27 C26 C31 119.5(5) . . ?
C31 C26 N5 119.0(5) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(6) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 118.7(6) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 N5 120.3(4) . . ?
C37 C32 N5 120.3(4) . . ?
C37 C32 C33 119.4(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 120.4(5) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?

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
O1 C7 C8 C9 -177.7(4) . . . . ?
O1 C7 C8 C12 -4.7(7) . . . . ?
N1 C12 C13 C14 -141.1(4) . . . . ?
N1 C12 C13 C18 32.8(5) . . . . ?
N3 C21 C22 N4 -177.9(3) . . . . ?
N5 C16 C17 C18 178.2(4) . . . . ?
N5 C26 C27 C28 -177.9(5) . . . . ?
N5 C26 C31 C30 177.1(5) . . . . ?
N5 C32 C33 C34 -178.0(4) . . . . ?
N5 C32 C37 C36 176.5(5) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C6 C7 O1 -2.5(7) . . . . ?
C1 C6 C7 C8 177.7(4) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
C2 C1 C6 C7 -178.6(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C9 178.3(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C4 C5 C9 C8 -177.3(4) . . . . ?
C4 C5 C9 C10 3.8(7) . . . . ?
C5 C6 C7 O1 178.3(4) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C5 C9 C10 C11 -175.2(3) . . . . ?
C5 C9 C10 C19 13.3(6) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C5 C9 C8 1.1(4) . . . . ?
C6 C5 C9 C10 -177.8(4) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C6 C7 C8 C12 175.1(4) . . . . ?
C7 C8 C9 C5 -2.0(4) . . . . ?
C7 C8 C9 C10 177.0(3) . . . . ?
C7 C8 C12 N1 179.9(4) . . . . ?
C7 C8 C12 C13 1.8(6) . . . . ?
C8 C9 C10 C11 6.0(5) . . . . ?
C8 C9 C10 C19 -165.5(3) . . . . ?
C8 C12 C13 C14 37.1(6) . . . . ?
C8 C12 C13 C18 -149.0(4) . . . . ?
C9 C5 C6 C1 -179.0(4) . . . . ?
C9 C5 C6 C7 0.2(4) . . . . ?
C9 C8 C12 N1 -7.8(5) . . . . ?
C9 C8 C12 C13 174.1(3) . . . . ?
C9 C10 C11 N1 -10.7(5) . . . . ?
C9 C10 C11 N3 167.4(3) . . . . ?
C11 N1 C12 C8 3.3(5) . . . . ?
C11 N1 C12 C13 -178.4(3) . . . . ?
C11 N3 C21 C22 89.8(4) . . . . ?
C12 N1 C11 N3 -172.0(3) . . . . ?
C12 N1 C11 C10 6.2(5) . . . . ?
C12 C8 C9 C5 -176.2(3) . . . . ?
C12 C8 C9 C10 2.8(5) . . . . ?
C12 C13 C14 C15 172.5(3) . . . . ?
C12 C13 C18 C17 -174.4(4) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
C14 C15 C16 N5 -179.9(4) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 N5 C26 C27 -36.4(6) . . . . ?
C16 N5 C26 C31 145.3(4) . . . . ?
C16 N5 C32 C33 123.9(4) . . . . ?
C16 N5 C32 C37 -54.8(6) . . . . ?
C16 C17 C18 C13 1.6(6) . . . . ?
C18 C13 C14 C15 -1.5(6) . . . . ?
C19 C10 C11 N1 160.6(4) . . . . ?
C19 C10 C11 N3 -21.3(6) . . . . ?
C20 N3 C11 N1 163.7(4) . . . . ?
C20 N3 C11 C10 -14.5(6) . . . . ?
C20 N3 C21 C22 -81.8(4) . . . . ?
C21 N3 C11 N1 -7.2(5) . . . . ?
C21 N3 C11 C10 174.6(3) . . . . ?
C23 N4 C22 C21 68.6(5) . . . . ?
C24 N4 C22 C21 -53.8(7) . . . . ?
C25 N4 C22 C21 -172.7(4) . . . . ?
C26 N5 C16 C15 -26.8(6) . . . . ?
C26 N5 C16 C17 153.7(4) . . . . ?
C26 N5 C32 C33 -50.4(6) . . . . ?
C26 N5 C32 C37 130.9(5) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C27 C26 C31 C30 -1.3(7) . . . . ?
C27 C28 C29 C30 -1.0(10) . . . . ?
C28 C29 C30 C31 0.2(11) . . . . ?
C29 C30 C31 C26 1.0(9) . . . . ?
C31 C26 C27 C28 0.5(7) . . . . ?
C32 N5 C16 C15 159.1(4) . . . . ?
C32 N5 C16 C17 -20.3(6) . . . . ?
C32 N5 C26 C27 137.7(4) . . . . ?
C32 N5 C26 C31 -40.7(6) . . . . ?
C32 C33 C34 C35 1.7(8) . . . . ?
C33 C32 C37 C36 -2.2(8) . . . . ?
C33 C34 C35 C36 -2.7(9) . . . . ?
C34 C35 C36 C37 1.2(10) . . . . ?
C35 C36 C37 C32 1.3(10) . . . . ?
C37 C32 C33 C34 0.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180129_hlt2
_database_code_depnum_ccdc_archive 'CCDC 1909231'
loop_
_audit_author_name
_audit_author_address
'Letao Huang'
;South China University of Technology
China
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             18-09-19
_chemical_formula_sum            'Hg2 I2 Cl6 O4 N20 C148 H136'
_chemical_formula_weight         3126.539
_cell_length_a                   9.2378(3)
_cell_length_b                   15.5127(6)
_cell_length_c                   24.8162(9)
_cell_angle_alpha                73.887(3)
_cell_angle_beta                 89.086(3)
_cell_angle_gamma                83.721(3)
_cell_volume                     3395.7
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Hg ? 1.200
I ? 1.200
Cl ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Hg1 Hg 1.1652(1) 0.7907(0) 0.4549(0) ? 2 i 1 d ? ?
I1 I 1.3726(1) 0.9036(1) 0.4501(0) ? 2 i ? d ? ?
Cl1 Cl 1.0554(5) 0.8264(3) 0.3574(2) ? 2 i ? d ? ?
Cl2 Cl 1.2057(3) 0.6131(2) 0.4684(1) ? 2 i ? d ? ?
Cl3 Cl 0.9592(3) 0.8149(2) 0.5197(1) ? 2 i ? d ? ?
O1 O 0.6670(12) 0.5670(5) 0.1625(4) ? 2 i ? d ? ?
N1 N 0.6110(9) 0.3016(6) 0.2910(3) ? 2 i ? d ? ?
N3 N 0.4975(11) 0.2359(8) 0.3719(4) ? 2 i ? d ? ?
N4 N 0.8180(11) 0.0580(6) 0.3735(4) ? 2 i ? d ? ?
N5 N 1.0286(9) 0.2360(5) 0.1005(4) ? 2 i ? d ? ?
C1 C 0.4548(16) 0.7044(9) 0.1986(7) ? 2 i ? d ? ?
H1 H 0.4940 0.7333 0.1644 ? 2 i ? d ? ?
C2 C 0.3535(18) 0.7492(10) 0.2269(9) ? 2 i ? d ? ?
H2 H 0.3249 0.8102 0.2107 ? 2 i ? d ? ?
C3 C 0.2951(17) 0.7086(12) 0.2765(9) ? 2 i ? d ? ?
H3 H 0.2301 0.7419 0.2940 ? 2 i ? d ? ?
C4 C 0.3319(14) 0.6172(10) 0.3014(7) ? 2 i ? d ? ?
H4 H 0.2887 0.5884 0.3347 ? 2 i ? d ? ?
C5 C 0.4345(12) 0.5690(8) 0.2759(5) ? 2 i ? d ? ?
C6 C 0.4930(12) 0.6122(7) 0.2256(6) ? 2 i ? d ? ?
C7 C 0.5944(13) 0.5475(7) 0.2047(5) ? 2 i ? d ? ?
C8 C 0.5875(11) 0.4600(7) 0.2457(4) ? 2 i ? d ? ?
C9 C 0.4921(11) 0.4728(7) 0.2895(5) ? 2 i ? d ? ?
C10 C 0.4619(12) 0.3997(9) 0.3340(5) ? 2 i ? d ? ?
C11 C 0.5201(11) 0.3125(8) 0.3331(4) ? 2 i ? d ? ?
C12 C 0.6455(10) 0.3708(7) 0.2492(4) ? 2 i ? d ? ?
C13 C 0.7422(10) 0.3423(6) 0.2071(4) ? 2 i ? d ? ?
C14 C 0.8494(11) 0.3913(6) 0.1781(4) ? 2 i ? d ? ?
H14 H 0.8578 0.4488 0.1814 ? 2 i ? d ? ?
C15 C 0.9451(11) 0.3552(7) 0.1439(4) ? 2 i ? d ? ?
H15 H 1.0197 0.3875 0.1261 ? 2 i ? d ? ?
C16 C 0.9295(11) 0.2713(6) 0.1365(4) ? 2 i ? d ? ?
C17 C 0.8184(10) 0.2242(6) 0.1634(4) ? 2 i ? d ? ?
H17 H 0.8043 0.1692 0.1573 ? 2 i ? d ? ?
C18 C 0.7291(10) 0.2578(6) 0.1990(4) ? 2 i ? d ? ?
H18 H 0.6579 0.2237 0.2182 ? 2 i ? d ? ?
C19 C 1.0875(11) 0.2963(7) 0.0538(5) ? 2 i ? d ? ?
C20 C 0.9994(15) 0.3588(8) 0.0146(6) ? 2 i ? d ? ?
H20 H 0.8990 0.3633 0.0192 ? 2 i ? d ? ?
C21 C 1.059(2) 0.4152(10) -0.0315(6) ? 2 i ? d ? ?
H21 H 0.9982 0.4578 -0.0578 ? 2 i ? d ? ?
C22 C 1.205(2) 0.4085(11) -0.0388(7) ? 2 i ? d ? ?
H22 H 1.2447 0.4454 -0.0705 ? 2 i ? d ? ?
C23 C 1.2950(18) 0.3478(11) 0.0005(8) ? 2 i ? d ? ?
H23 H 1.3953 0.3444 -0.0045 ? 2 i ? d ? ?
C24 C 1.2383(13) 0.2910(9) 0.0478(6) ? 2 i ? d ? ?
H24 H 1.2996 0.2504 0.0747 ? 2 i ? d ? ?
C25 C 1.0562(10) 0.1427(7) 0.1072(5) ? 2 i ? d ? ?
C26 C 1.0715(10) 0.1104(8) 0.0598(6) ? 2 i ? d ? ?
H26 H 1.0645 0.1512 0.0242 ? 2 i ? d ? ?
C27 C 1.0966(12) 0.0199(10) 0.0649(8) ? 2 i ? d ? ?
H27 H 1.1065 -0.0002 0.0329 ? 2 i ? d ? ?
C28 C 1.1074(13) -0.0418(11) 0.1172(10) ? 2 i ? d ? ?
H28 H 1.1230 -0.1032 0.1203 ? 2 i ? d ? ?
C29 C 1.0950(13) -0.0118(8) 0.1653(7) ? 2 i ? d ? ?
H29 H 1.1013 -0.0529 0.2008 ? 2 i ? d ? ?
C30 C 1.0731(11) 0.0798(7) 0.1593(6) ? 2 i ? d ? ?
H30 H 1.0695 0.1001 0.1913 ? 2 i ? d ? ?
C32 C 0.3832(18) 0.2258(11) 0.4121(6) ? 2 i ? d ? ?
H32A H 0.3821 0.1630 0.4315 ? 2 i ? d ? ?
H32B H 0.2914 0.2488 0.3931 ? 2 i ? d ? ?
H32C H 0.3995 0.2587 0.4386 ? 2 i ? d ? ?
C33 C 0.5699(13) 0.1500(8) 0.3655(5) ? 2 i ? d ? ?
H33A H 0.5612 0.1486 0.3269 ? 2 i ? d ? ?
H33B H 0.5236 0.1001 0.3892 ? 2 i ? d ? ?
C34 C 0.7306(13) 0.1408(9) 0.3822(6) ? 2 i ? d ? ?
H34A H 0.7733 0.1939 0.3604 ? 2 i ? d ? ?
H34B H 0.7375 0.1392 0.4214 ? 2 i ? d ? ?
C35 C 0.823(2) 0.0626(14) 0.3129(8) ? 2 i ? d ? ?
H35A H 0.7267 0.0811 0.2967 ? 2 i ? d ? ?
H35B H 0.8568 0.0042 0.3086 ? 2 i ? d ? ?
H35C H 0.8874 0.1055 0.2942 ? 2 i ? d ? ?
C36 C 0.756(3) -0.0251(12) 0.4061(13) ? 2 i ? d ? ?
H36A H 0.8224 -0.0771 0.4053 ? 2 i ? d ? ?
H36B H 0.6644 -0.0287 0.3899 ? 2 i ? d ? ?
H36C H 0.7429 -0.0233 0.4442 ? 2 i ? d ? ?
C37 C 0.9699(17) 0.0535(13) 0.3926(10) ? 2 i ? d ? ?
H37A H 1.0077 0.1097 0.3752 ? 2 i ? d ? ?
H37B H 1.0280 0.0054 0.3823 ? 2 i ? d ? ?
H37C H 0.9727 0.0424 0.4326 ? 2 i ? d ? ?
N2A N 0.304(3) 0.4380(15) 0.4098(10) ? 2 i ? d ? ?
C31A C 0.373(2) 0.4190(11) 0.3778(7) ? 2 i ? d ? ?
O2 O 1.1277(10) 0.7342(5) 0.1033(4) ? 2 i ? d ? ?
N6 N 0.9122(9) 0.6079(5) 0.2661(3) ? 2 i ? d ? ?
N7 N 1.1602(17) 0.3058(8) 0.2878(5) ? 2 i ? d ? ?
N8 N 0.9062(11) 0.4804(6) 0.3379(4) ? 2 i ? d ? ?
N9 N 0.7145(12) 0.6473(7) 0.4106(4) ? 2 i ? d ? ?
N10 N 0.6107(9) 0.9949(5) 0.1551(3) ? 2 i ? d ? ?
C38 C 1.3381(13) 0.5784(10) 0.0825(6) ? 2 i ? d ? ?
H38 H 1.3485 0.6303 0.0536 ? 2 i ? d ? ?
C39 C 1.4184(14) 0.4983(12) 0.0836(7) ? 2 i ? d ? ?
H39 H 1.4827 0.4962 0.0547 ? 2 i ? d ? ?
C40 C 1.4072(15) 0.4216(11) 0.1260(7) ? 2 i ? d ? ?
H40 H 1.4636 0.3684 0.1253 ? 2 i ? d ? ?
C41 C 1.3130(13) 0.4218(8) 0.1699(6) ? 2 i ? d ? ?
H41 H 1.3060 0.3698 0.1991 ? 2 i ? d ? ?
C42 C 1.2281(11) 0.5034(7) 0.1689(5) ? 2 i ? d ? ?
C43 C 1.2419(11) 0.5803(8) 0.1249(5) ? 2 i ? d ? ?
C44 C 1.1414(11) 0.6579(8) 0.1334(5) ? 2 i ? d ? ?
C45 C 1.0646(11) 0.6168(6) 0.1872(4) ? 2 i ? d ? ?
C46 C 1.1185(11) 0.5271(7) 0.2083(4) ? 2 i ? d ? ?
C47 C 1.0676(12) 0.4744(7) 0.2593(5) ? 2 i ? d ? ?
C48 C 0.9638(12) 0.5203(7) 0.2886(4) ? 2 i ? d ? ?
C49 C 0.9557(11) 0.6556(6) 0.2168(4) ? 2 i ? d ? ?
C50 C 0.8820(11) 0.7473(6) 0.1973(4) ? 2 i ? d ? ?
C51 C 0.8631(11) 0.8002(7) 0.2343(4) ? 2 i ? d ? ?
H51 H 0.9087 0.7797 0.2694 ? 2 i ? d ? ?
C52 C 0.7789(11) 0.8819(6) 0.2204(4) ? 2 i ? d ? ?
H52 H 0.7716 0.9166 0.2456 ? 2 i ? d ? ?
C53 C 0.7045(10) 0.9138(6) 0.1694(4) ? 2 i ? d ? ?
C54 C 0.7305(11) 0.8637(7) 0.1302(4) ? 2 i ? d ? ?
H54 H 0.6883 0.8859 0.0946 ? 2 i ? d ? ?
C55 C 0.8174(11) 0.7824(7) 0.1436(4) ? 2 i ? d ? ?
H55 H 0.8335 0.7505 0.1170 ? 2 i ? d ? ?
C56 C 0.5172(10) 1.0197(7) 0.1964(4) ? 2 i ? d ? ?
C57 C 0.4706(12) 0.9561(7) 0.2423(4) ? 2 i ? d ? ?
H57 H 0.5003 0.8950 0.2480 ? 2 i ? d ? ?
C58 C 0.3759(14) 0.9866(11) 0.2805(5) ? 2 i ? d ? ?
H58 H 0.3423 0.9446 0.3113 ? 2 i ? d ? ?
C59 C 0.3339(14) 1.0751(11) 0.2731(6) ? 2 i ? d ? ?
H59 H 0.2749 1.0939 0.2993 ? 2 i ? d ? ?
C60 C 0.3775(13) 1.1358(9) 0.2278(6) ? 2 i ? d ? ?
H60 H 0.3443 1.1965 0.2220 ? 2 i ? d ? ?
C61 C 0.4706(11) 1.1106(7) 0.1893(5) ? 2 i ? d ? ?
H61 H 0.5020 1.1541 0.1589 ? 2 i ? d ? ?
C62 C 0.5940(9) 1.0466(6) 0.0978(4) ? 2 i ? d ? ?
C63 C 0.4595(10) 1.0615(7) 0.0714(4) ? 2 i ? d ? ?
H63 H 0.3798 1.0372 0.0908 ? 2 i ? d ? ?
C64 C 0.4435(13) 1.1114(10) 0.0171(5) ? 2 i ? d ? ?
H64 H 0.3521 1.1220 -0.0001 ? 2 i ? d ? ?
C65 C 0.5623(14) 1.1471(8) -0.0133(5) ? 2 i ? d ? ?
H65 H 0.5514 1.1806 -0.0506 ? 2 i ? d ? ?
C66 C 0.6957(13) 1.1314(7) 0.0135(5) ? 2 i ? d ? ?
H66 H 0.7755 1.1554 -0.0060 ? 2 i ? d ? ?
C67 C 0.7136(10) 1.0812(7) 0.0685(4) ? 2 i ? d ? ?
H67 H 0.8047 1.0706 0.0859 ? 2 i ? d ? ?
C68 C 1.1174(16) 0.3809(8) 0.2767(5) ? 2 i ? d ? ?
C69 C 0.957(2) 0.3889(10) 0.3742(7) ? 2 i ? d ? ?
H69A H 0.9265 0.3442 0.3581 ? 2 i ? d ? ?
H69B H 0.9170 0.3814 0.4108 ? 2 i ? d ? ?
H69C H 1.0618 0.3821 0.3770 ? 2 i ? d ? ?
C70 C 0.7805(13) 0.5284(8) 0.3595(5) ? 2 i ? d ? ?
H70A H 0.7197 0.4849 0.3817 ? 2 i ? d ? ?
H70B H 0.7223 0.5677 0.3283 ? 2 i ? d ? ?
C71 C 0.8329(13) 0.5837(9) 0.3953(5) ? 2 i ? d ? ?
H71A H 0.8769 0.5430 0.4295 ? 2 i ? d ? ?
H71B H 0.9079 0.6185 0.3752 ? 2 i ? d ? ?
C72 C 0.5911(17) 0.5971(12) 0.4381(8) ? 2 i ? d ? ?
H72A H 0.5527 0.5675 0.4131 ? 2 i ? d ? ?
H72B H 0.5158 0.6387 0.4468 ? 2 i ? d ? ?
H72C H 0.6257 0.5529 0.4721 ? 2 i ? d ? ?
C73 C 0.782(2) 0.6857(14) 0.4532(7) ? 2 i ? d ? ?
H73A H 0.7873 0.6419 0.4893 ? 2 i ? d ? ?
H73B H 0.7230 0.7394 0.4556 ? 2 i ? d ? ?
H73C H 0.8782 0.7001 0.4417 ? 2 i ? d ? ?
C74 C 0.659(2) 0.7239(11) 0.3603(7) ? 2 i ? d ? ?
H74A H 0.7361 0.7605 0.3462 ? 2 i ? d ? ?
H74B H 0.5793 0.7601 0.3713 ? 2 i ? d ? ?
H74C H 0.6267 0.6995 0.3316 ? 2 i ? d ? ?

