# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vmhclrot
_database_code_depnum_ccdc_archive 'CCDC 2164638'
loop_
_audit_author_name
_audit_author_address
'Zongyao Zhang'
;Renmin University of China
China
;
_audit_update_record             
;
2022-04-05 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H136 Br0 Cl I Li0 N6 O8'
_chemical_formula_weight         1916.66

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   15.1239(2)
_cell_length_b                   15.2550(3)
_cell_length_c                   29.0440(4)
_cell_angle_alpha                80.7200(10)
_cell_angle_beta                 79.3540(10)
_cell_angle_gamma                72.2440(10)
_cell_volume                     6232.31(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    58795
_cell_measurement_theta_min      3.6030
_cell_measurement_theta_max      76.3200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.600
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            135494
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         76.634
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25857
_reflns_number_gt                22749
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0851P)²+1.7807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25857
_refine_ls_number_parameters     1219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.023
_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
C42 C 0.26442(18) 0.75515(17) 0.63994(8) 0.0380(5) Uani 1 1 d . . . . .
C14 C 0.59755(19) 0.90798(16) 0.23748(8) 0.0396(5) Uani 1 1 d . . . . .
H14 H 0.5461 0.8847 0.2515 0.048 Uiso 1 1 calc R U . . .
C99 C 0.3987(2) 0.50005(19) 0.63792(10) 0.0471(6) Uani 1 1 d . . . . .
H99 H 0.4034 0.5138 0.6680 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7436(2) 0.98058(17) 0.19928(8) 0.0450(6) Uani 1 1 d . . . . .
H17 H 0.7951 1.0047 0.1867 0.054 Uiso 1 1 calc R U . . .
C33 C 0.56810(17) 0.72984(15) 0.32198(8) 0.0356(4) Uani 1 1 d . . . . .
H33 H 0.5419 0.7076 0.3005 0.043 Uiso 1 1 calc R U . . .
C73 C -0.19344(18) 0.63949(17) 0.96955(8) 0.0390(5) Uani 1 1 d . . . . .
H73 H -0.2181 0.6411 1.0021 0.047 Uiso 1 1 calc R U . . .
C37 C 0.69019(16) 0.78083(15) 0.34026(8) 0.0338(4) Uani 1 1 d . . . . .
H37 H 0.7476 0.7964 0.3309 0.041 Uiso 1 1 calc R U . . .
C23 C 0.59924(18) 0.73519(15) 0.19607(8) 0.0368(5) Uani 1 1 d . . . . .
H23 H 0.5875 0.7998 0.1867 0.044 Uiso 1 1 calc R U . . .
C34 C 0.51958(17) 0.74312(16) 0.36702(8) 0.0372(5) Uani 1 1 d . . . . .
H34 H 0.4599 0.7319 0.3757 0.045 Uiso 1 1 calc R U . . .
C38 C 0.54222(18) 0.81255(17) 0.47756(8) 0.0397(5) Uani 1 1 d . . . . .
H38A H 0.5568 0.8720 0.4660 0.048 Uiso 1 1 calc R U . . .
H38B H 0.6004 0.7652 0.4854 0.048 Uiso 1 1 calc R U . . .
C47 C 0.08530(18) 0.61408(16) 0.84488(8) 0.0366(5) Uani 1 1 d . . . . .
C54 C 0.15175(19) 0.27960(17) 0.92281(8) 0.0395(5) Uani 1 1 d . . . . .
C64 C 0.1711(2) 0.71406(19) 0.98607(9) 0.0448(6) Uani 1 1 d . . . . .
C48 C 0.1261(2) 0.6853(2) 0.83139(9) 0.0474(6) Uani 1 1 d . . . . .
H48 H 0.1338 0.7182 0.8548 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5805(2) 1.00032(17) 0.21912(9) 0.0452(6) Uani 1 1 d . . . . .
H15 H 0.5177 1.0387 0.2204 0.054 Uiso 1 1 calc R U . . .
C27 C 0.67621(18) 0.59754(16) 0.24052(8) 0.0384(5) Uani 1 1 d . . . . .
H27 H 0.7182 0.5662 0.2624 0.046 Uiso 1 1 calc R U . . .
C50 C 0.05145(17) 0.58421(16) 0.89720(7) 0.0354(5) Uani 1 1 d . . . . .
C55 C 0.21074(19) 0.33291(18) 0.89971(8) 0.0402(5) Uani 1 1 d . . . . .
H55 H 0.2749 0.3030 0.8898 0.048 Uiso 1 1 calc R U . . .
C62 C 0.1644(2) 0.57655(18) 0.95575(9) 0.0439(5) Uani 1 1 d . . . . .
H62 H 0.1884 0.5115 0.9547 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1567(2) 0.71039(19) 0.78389(9) 0.0478(6) Uani 1 1 d . . . . .
H49 H 0.1838 0.7603 0.7755 0.057 Uiso 1 1 calc R U . . .
C109 C 0.1537(2) 0.99438(19) 0.64384(11) 0.0498(6) Uani 1 1 d . . . . .
C75 C -0.2145(2) 0.6585(3) 0.88972(10) 0.0604(8) Uani 1 1 d . . . . .
H75 H -0.2542 0.6725 0.8661 0.073 Uiso 1 1 calc R U . . .
C78 C -0.3876(2) 0.6559(4) 1.00451(13) 0.0761(11) Uani 1 1 d . . . . .
H78A H -0.4555 0.6650 1.0120 0.114 Uiso 1 1 calc R U . . .
H78B H -0.3695 0.6968 1.0214 0.114 Uiso 1 1 calc R U . . .
H78C H -0.3546 0.5913 1.0141 0.114 Uiso 1 1 calc R U . . .
C67 C 0.2155(2) 0.7585(2) 1.01611(11) 0.0548(7) Uani 1 1 d . . . . .
C108 C 0.0518(3) 0.9970(3) 0.65291(14) 0.0657(8) Uani 1 1 d . . . . .
H10A H 0.0244 1.0121 0.6854 0.079 Uiso 1 1 calc R U . . .
H10B H 0.0167 1.0453 0.6305 0.079 Uiso 1 1 calc R U . . .
C102 C 0.0332(2) 0.6734(2) 0.60638(13) 0.0614(8) Uani 1 1 d . . . . .
C92 C 0.6888(3) 0.4689(3) 0.65054(15) 0.0775(12) Uani 1 1 d . . . . .
H92A H 0.7067 0.4613 0.6824 0.093 Uiso 1 1 calc R U . . .
H92B H 0.7268 0.4137 0.6348 0.093 Uiso 1 1 calc R U . . .
C31 C 0.4717(3) 0.4806(3) 0.20720(13) 0.0641(8) Uani 1 1 d . . . . .
H31A H 0.4219 0.5259 0.2248 0.096 Uiso 1 1 calc R U . . .
H31B H 0.5155 0.4418 0.2284 0.096 Uiso 1 1 calc R U . . .
H31C H 0.4439 0.4415 0.1941 0.096 Uiso 1 1 calc R U . . .
C93 C 0.5861(2) 0.4741(2) 0.65533(12) 0.0602(8) Uani 1 1 d . . . . .
H93A H 0.5741 0.4173 0.6738 0.072 Uiso 1 1 calc R U . . .
H93B H 0.5468 0.5282 0.6716 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5901(10) 1.1571(4) 0.1388(3) 0.239(7) Uani 1 1 d . . . . .
H20A H 0.5229 1.1856 0.1478 0.359 Uiso 1 1 calc R U . . .
H20B H 0.5994 1.0986 0.1261 0.359 Uiso 1 1 calc R U . . .
H20C H 0.6159 1.1991 0.1147 0.359 Uiso 1 1 calc R U . . .
C86 C 0.83709(18) 0.63814(19) 0.51631(11) 0.0470(6) Uani 1 1 d . . . . .
H86 H 0.8743 0.5794 0.5072 0.056 Uiso 1 1 calc R U . . .
C65 C 0.0978(2) 0.76470(18) 0.96104(9) 0.0433(5) Uani 1 1 d . . . . .
H65 H 0.0737 0.8297 0.9623 0.052 Uiso 1 1 calc R U . . .
C60 C 0.1786(3) 0.1497(2) 0.98807(10) 0.0643(9) Uani 1 1 d . . . . .
H60A H 0.1954 0.0823 0.9958 0.096 Uiso 1 1 calc R U . . .
H60B H 0.1141 0.1770 1.0027 0.096 Uiso 1 1 calc R U . . .
H60C H 0.2215 0.1745 1.0001 0.096 Uiso 1 1 calc R U . . .
C95 C 0.4679(2) 0.4669(2) 0.55874(11) 0.0560(7) Uani 1 1 d . . . . .
H95 H 0.5208 0.4571 0.5348 0.067 Uiso 1 1 calc R U . . .
C81 C 0.9974(2) 0.7747(3) 0.45795(14) 0.0666(8) Uani 1 1 d . . . . .
H81A H 0.9581 0.8387 0.4595 0.100 Uiso 1 1 calc R U . . .
H81B H 1.0485 0.7725 0.4315 0.100 Uiso 1 1 calc R U . . .
H81C H 1.0238 0.7514 0.4874 0.100 Uiso 1 1 calc R U . . .
C13 C 0.76135(19) 0.88727(16) 0.21784(8) 0.0391(5) Uani 1 1 d . . . . .
H13 H 0.8244 0.8500 0.2181 0.047 Uiso 1 1 calc R U . . .
C116 C 0.5845(2) 0.9904(2) 0.62469(11) 0.0553(7) Uani 1 1 d . . . . .
H11A H 0.5794 1.0425 0.5992 0.066 Uiso 1 1 calc R U . . .
H11B H 0.6191 1.0013 0.6480 0.066 Uiso 1 1 calc R U . . .
C59 C 0.2872(3) 0.1333(2) 0.91180(13) 0.0642(8) Uani 1 1 d . . . . .
H59A H 0.3059 0.0659 0.9198 0.096 Uiso 1 1 calc R U . . .
H59B H 0.3287 0.1600 0.9238 0.096 Uiso 1 1 calc R U . . .
H59C H 0.2921 0.1481 0.8775 0.096 Uiso 1 1 calc R U . . .
C94 C 0.4766(2) 0.48383(18) 0.60319(10) 0.0476(6) Uani 1 1 d . . . . .
C6 C 0.9526(2) 0.6041(2) 0.28227(9) 0.0470(6) Uani 1 1 d . . . . .
H6 H 0.9829 0.5727 0.3086 0.056 Uiso 1 1 calc R U . . .
C28 C 0.4547(3) 0.5917(2) 0.13435(15) 0.0663(8) Uani 1 1 d . . . . .
H28A H 0.4253 0.5524 0.1225 0.099 Uiso 1 1 calc R U . . .
H28B H 0.4878 0.6230 0.1077 0.099 Uiso 1 1 calc R U . . .
H28C H 0.4063 0.6380 0.1520 0.099 Uiso 1 1 calc R U . . .
C112 C 0.34327(18) 0.98895(15) 0.62508(8) 0.0392(5) Uani 1 1 d . . . . .
C104 C -0.1272(3) 0.6984(3) 0.64024(17) 0.0797(11) Uani 1 1 d . . . . .
H104 H -0.1821 0.6780 0.6480 0.096 Uiso 1 1 calc R U . . .
C24 C 0.55655(19) 0.68431(17) 0.17582(8) 0.0401(5) Uani 1 1 d . . . . .
H24 H 0.5159 0.7155 0.1533 0.048 Uiso 1 1 calc R U . . .
C36 C 0.64452(17) 0.79105(15) 0.38617(8) 0.0353(4) Uani 1 1 d . . . . .
H36 H 0.6720 0.8103 0.4082 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6543(2) 1.03808(16) 0.19867(8) 0.0464(6) Uani 1 1 d . . . . .
C57 C 0.1235(3) 0.1287(2) 0.91560(12) 0.0618(8) Uani 1 1 d . . . . .
H57A H 0.1226 0.1488 0.8819 0.093 Uiso 1 1 calc R U . . .
H57B H 0.0596 0.1473 0.9326 0.093 Uiso 1 1 calc R U . . .
H57C H 0.1487 0.0611 0.9205 0.093 Uiso 1 1 calc R U . . .
C98 C 0.3139(2) 0.49584(19) 0.62790(10) 0.0497(6) Uani 1 1 d . . . . .
H98 H 0.2607 0.5057 0.6517 0.060 Uiso 1 1 calc R U . . .
C76 C -0.1183(2) 0.6396(2) 0.87620(9) 0.0541(7) Uani 1 1 d . . . . .
H76 H -0.0940 0.6422 0.8436 0.065 Uiso 1 1 calc R U . . .
C100 C 0.2154(3) 0.4670(3) 0.57379(13) 0.0648(8) Uani 1 1 d . . . . .
H10C H 0.2140 0.4812 0.5394 0.078 Uiso 1 1 calc R U . . .
H10D H 0.2155 0.4015 0.5826 0.078 Uiso 1 1 calc R U . . .
C66 C 0.05910(19) 0.72175(17) 0.93423(8) 0.0406(5) Uani 1 1 d . . . . .
H66 H 0.0080 0.7580 0.9184 0.049 Uiso 1 1 calc R U . . .
C63 C 0.2016(2) 0.6198(2) 0.98340(10) 0.0496(6) Uani 1 1 d . . . . .
H63 H 0.2497 0.5829 1.0010 0.060 Uiso 1 1 calc R U . . .
C72 C -0.09710(18) 0.61914(17) 0.95619(8) 0.0389(5) Uani 1 1 d . . . . .
H72 H -0.0576 0.6062 0.9798 0.047 Uiso 1 1 calc R U . . .
C79 C -0.4064(3) 0.7822(3) 0.93841(15) 0.0719(9) Uani 1 1 d . . . . .
H79A H -0.4748 0.7961 0.9458 0.108 Uiso 1 1 calc R U . . .
H79B H -0.3889 0.7988 0.9046 0.108 Uiso 1 1 calc R U . . .
H79C H -0.3841 0.8181 0.9565 0.108 Uiso 1 1 calc R U . . .
C51 C 0.08478(18) 0.47661(16) 0.90535(7) 0.0359(5) Uani 1 1 d . . . . .
C110 C 0.2019(2) 0.99378(18) 0.59741(10) 0.0481(6) Uani 1 1 d . . . . .
H110 H 0.1696 0.9948 0.5721 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1132(2) 0.5659(3) 0.23080(12) 0.0666(9) Uani 1 1 d . . . . .
C8 C 0.80890(16) 0.69278(14) 0.25186(7) 0.0318(4) Uani 1 1 d . . . . .
C97 C 0.3048(2) 0.47767(19) 0.58418(11) 0.0514(6) Uani 1 1 d . . . . .
C83 C 1.0007(2) 0.6153(2) 0.44642(16) 0.0717(10) Uani 1 1 d . . . . .
H83A H 1.0510 0.6157 0.4198 0.108 Uiso 1 1 calc R U . . .
H83B H 0.9634 0.5764 0.4412 0.108 Uiso 1 1 calc R U . . .
H83C H 1.0282 0.5906 0.4755 0.108 Uiso 1 1 calc R U . . .
C44 C 0.14743(18) 0.66277(16) 0.74935(8) 0.0373(5) Uani 1 1 d . . . . .
C40 C 0.44519(19) 0.73189(17) 0.53914(8) 0.0409(5) Uani 1 1 d . . . . .
H40A H 0.4340 0.7047 0.5128 0.049 Uiso 1 1 calc R U . . .
H40B H 0.5002 0.6882 0.5523 0.049 Uiso 1 1 calc R U . . .
C96 C 0.3825(2) 0.4645(2) 0.54954(11) 0.0560(7) Uani 1 1 d . . . . .
H96 H 0.3769 0.4536 0.5191 0.067 Uiso 1 1 calc R U . . .
C69 C 0.1928(3) 0.7232(3) 1.06810(12) 0.0773(11) Uani 1 1 d . . . . .
H69A H 0.2272 0.7452 1.0871 0.116 Uiso 1 1 calc R U . . .
H69B H 0.2115 0.6553 1.0719 0.116 Uiso 1 1 calc R U . . .
H69C H 0.1253 0.7466 1.0785 0.116 Uiso 1 1 calc R U . . .
C71 C -0.05651(18) 0.61711(16) 0.90896(8) 0.0367(5) Uani 1 1 d . . . . .
C25 C 0.57198(18) 0.58949(17) 0.18779(8) 0.0388(5) Uani 1 1 d . . . . .
C91 C 0.7473(2) 0.5526(2) 0.57774(13) 0.0582(8) Uani 1 1 d . . . . .
C101 C 0.1221(2) 0.6183(3) 0.58151(15) 0.0682(9) Uani 1 1 d . . . . .
H10E H 0.1211 0.6293 0.5471 0.082 Uiso 1 1 calc R U . . .
H10F H 0.1755 0.6366 0.5882 0.082 Uiso 1 1 calc R U . . .
C41 C 0.35705(17) 0.74393(15) 0.62239(8) 0.0356(5) Uani 1 1 d . . . . .
C115 C 0.4873(2) 0.9884(2) 0.64829(9) 0.0478(6) Uani 1 1 d . . . . .
H11C H 0.4908 0.9327 0.6715 0.057 Uiso 1 1 calc R U . . .
H11D H 0.4565 1.0440 0.6650 0.057 Uiso 1 1 calc R U . . .
C114 C 0.2023(2) 0.99299(18) 0.67979(10) 0.0481(6) Uani 1 1 d . . . . .
H114 H 0.1705 0.9941 0.7112 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6351(3) 1.14005(18) 0.17756(10) 0.0568(8) Uani 1 1 d . . . . .
C80 C -0.4004(3) 0.6223(3) 0.92569(16) 0.0744(10) Uani 1 1 d . . . . .
H80A H -0.3728 0.5561 0.9348 0.112 Uiso 1 1 calc R U . . .
H80B H -0.3846 0.6363 0.8916 0.112 Uiso 1 1 calc R U . . .
H80C H -0.4687 0.6380 0.9342 0.112 Uiso 1 1 calc R U . . .
C35 C 0.55809(17) 0.77266(15) 0.39928(7) 0.0349(5) Uani 1 1 d . . . . .
C56 C 0.17765(18) 0.42859(17) 0.89095(8) 0.0393(5) Uani 1 1 d . . . . .
H56 H 0.2197 0.4623 0.8746 0.047 Uiso 1 1 calc R U . . .
C84 C 0.93768(19) 0.71419(19) 0.45076(11) 0.0507(6) Uani 1 1 d . . . . .
C70 C 0.1779(4) 0.8641(3) 1.01081(17) 0.0808(11) Uani 1 1 d . . . . .
H70A H 0.1100 0.8822 1.0210 0.121 Uiso 1 1 calc R U . . .
H70B H 0.1912 0.8883 0.9777 0.121 Uiso 1 1 calc R U . . .
H70C H 0.2084 0.8895 1.0303 0.121 Uiso 1 1 calc R U . . .
C88 C 0.70989(19) 0.7276(2) 0.56818(10) 0.0502(6) Uani 1 1 d . . . . .
H88 H 0.6605 0.7309 0.5939 0.060 Uiso 1 1 calc R U . . .
C117 C 0.6758(2) 0.9023(2) 0.55958(10) 0.0545(7) Uani 1 1 d . . . . .
C1 C 1.1564(3) 0.5681(4) 0.17936(15) 0.0860(13) Uani 1 1 d . . . . .
H1A H 1.2244 0.5399 0.1770 0.129 Uiso 1 1 calc R U . . .
H1B H 1.1435 0.6325 0.1648 0.129 Uiso 1 1 calc R U . . .
H1C H 1.1293 0.5334 0.1630 0.129 Uiso 1 1 calc R U . . .
C22 C 0.65818(16) 0.69361(15) 0.22944(7) 0.0325(4) Uani 1 1 d . . . . .
C43 C 0.21980(19) 0.75574(18) 0.69007(8) 0.0405(5) Uani 1 1 d . . . . .
H43A H 0.2672 0.7493 0.7107 0.049 Uiso 1 1 calc R U . . .
H43B H 0.1704 0.8149 0.6945 0.049 Uiso 1 1 calc R U . . .
C82 C 0.8965(2) 0.7517(2) 0.40452(11) 0.0547(7) Uani 1 1 d . . . . .
H82A H 0.8540 0.8143 0.4071 0.082 Uiso 1 1 calc R U . . .
H82B H 0.8617 0.7110 0.3985 0.082 Uiso 1 1 calc R U . . .
H82C H 0.9474 0.7538 0.3784 0.082 Uiso 1 1 calc R U . . .
C106 C -0.0490(3) 0.8125(3) 0.64103(16) 0.0731(10) Uani 1 1 d . . . . .
C7 C 0.85644(18) 0.64615(17) 0.28931(8) 0.0389(5) Uani 1 1 d . . . . .
H7 H 0.8226 0.6429 0.3202 0.047 Uiso 1 1 calc R U . . .
C45 C 0.10581(19) 0.59129(16) 0.76186(8) 0.0388(5) Uani 1 1 d . . . . .
H45 H 0.0978 0.5589 0.7383 0.047 Uiso 1 1 calc R U . . .
C74 C -0.25463(19) 0.65755(19) 0.93704(9) 0.0441(5) Uani 1 1 d . . . . .
C105 C -0.1293(3) 0.7836(3) 0.65173(19) 0.0836(12) Uani 1 1 d . . . . .
H105 H -0.1855 0.8220 0.6669 0.100 Uiso 1 1 calc R U . . .
C32 C 0.65419(16) 0.74843(14) 0.30766(7) 0.0315(4) Uani 1 1 d . . . . .
C26 C 0.63420(19) 0.54722(16) 0.22022(9) 0.0410(5) Uani 1 1 d . . . . .
H26 H 0.6481 0.4822 0.2286 0.049 Uiso 1 1 calc R U . . .
C5 C 1.00600(18) 0.6068(2) 0.23757(9) 0.0444(5) Uani 1 1 d . . . . .
C61 C 0.09324(17) 0.62695(16) 0.92995(7) 0.0365(5) Uani 1 1 d . . . . .
C89 C 0.72907(19) 0.8075(2) 0.54470(10) 0.0491(6) Uani 1 1 d . . . . .
C58 C 0.1859(2) 0.17381(18) 0.93429(9) 0.0479(6) Uani 1 1 d . . . . .
C68 C 0.3219(3) 0.7305(4) 1.00179(17) 0.0848(12) Uani 1 1 d . . . . .
H68A H 0.3368 0.7474 0.9679 0.127 Uiso 1 1 calc R U . . .
H68B H 0.3472 0.6634 1.0092 0.127 Uiso 1 1 calc R U . . .
H68C H 0.3500 0.7626 1.0191 0.127 Uiso 1 1 calc R U . . .
C11 C 0.70337(16) 0.74499(14) 0.25609(7) 0.0313(4) Uani 1 1 d . . . . .
C39 C 0.46666(19) 0.82346(17) 0.52043(8) 0.0401(5) Uani 1 1 d . . . . .
H39A H 0.4088 0.8703 0.5118 0.048 Uiso 1 1 calc R U . . .
H39B H 0.4879 0.8458 0.5454 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5246(2) 0.53179(19) 0.16682(10) 0.0480(6) Uani 1 1 d . . . . .
C107 C -0.0476(3) 0.9048(4) 0.6523(2) 0.1048(18) Uani 1 1 d . . . . .
H10G H -0.0830 0.9551 0.6309 0.126 Uiso 1 1 calc R U . . .
H10H H -0.0779 0.9140 0.6851 0.126 Uiso 1 1 calc R U . . .
C53 C 0.05834(19) 0.32736(17) 0.93564(8) 0.0395(5) Uani 1 1 d . . . . .
H53 H 0.0158 0.2933 0.9507 0.047 Uiso 1 1 calc R U . . .
C10 C 0.95740(18) 0.64875(18) 0.20012(8) 0.0400(5) Uani 1 1 d . . . . .
H10 H 0.9907 0.6495 0.1690 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7346(4) 1.1591(3) 0.14825(19) 0.0933(14) Uani 1 1 d . . . . .
H19A H 0.7573 1.1213 0.1219 0.140 Uiso 1 1 calc R U . . .
H19B H 0.7819 1.1423 0.1695 0.140 Uiso 1 1 calc R U . . .
H19C H 0.7229 1.2248 0.1361 0.140 Uiso 1 1 calc R U . . .
C52 C 0.02471(18) 0.42331(17) 0.92722(8) 0.0372(5) Uani 1 1 d . . . . .
H52 H -0.0398 0.4530 0.9364 0.045 Uiso 1 1 calc R U . . .
C46 C 0.07596(19) 0.56736(16) 0.80913(8) 0.0401(5) Uani 1 1 d . . . . .
H46 H 0.0483 0.5177 0.8174 0.048 Uiso 1 1 calc R U . . .
C90 C 0.8014(2) 0.80237(19) 0.50672(10) 0.0484(6) Uani 1 1 d . . . . .
H90 H 0.8129 0.8579 0.4905 0.058 Uiso 1 1 calc R U . . .
C4 C 1.1374(4) 0.4649(5) 0.2522(2) 0.141(3) Uani 1 1 d . . . . .
H4A H 1.0971 0.4338 0.2424 0.212 Uiso 1 1 calc R U . . .
H4B H 1.1274 0.4619 0.2866 0.212 Uiso 1 1 calc R U . . .
H4C H 1.2033 0.4339 0.2412 0.212 Uiso 1 1 calc R U . . .
C12 C 0.68844(18) 0.84843(14) 0.23582(7) 0.0344(4) Uani 1 1 d . . . . .
C111 C 0.2948(2) 0.99181(16) 0.58816(9) 0.0435(5) Uani 1 1 d . . . . .
H111 H 0.3260 0.9924 0.5566 0.052 Uiso 1 1 calc R U . . .
C103 C -0.0471(2) 0.6435(3) 0.61789(17) 0.0734(10) Uani 1 1 d . . . . .
H103 H -0.0461 0.5849 0.6102 0.088 Uiso 1 1 calc R U . . .
C21 C 0.6224(7) 1.1973(3) 0.2142(2) 0.147(3) Uani 1 1 d . . . . .
H21A H 0.6813 1.2113 0.2147 0.221 Uiso 1 1 calc R U . . .
H21B H 0.6040 1.1647 0.2447 0.221 Uiso 1 1 calc R U . . .
H21C H 0.5732 1.2552 0.2082 0.221 Uiso 1 1 calc R U . . .
C113 C 0.2965(2) 0.99008(17) 0.67131(9) 0.0435(5) Uani 1 1 d . . . . .
H113 H 0.3288 0.9889 0.6966 0.052 Uiso 1 1 calc R U . . .
C85 C 0.85736(18) 0.7171(2) 0.49195(10) 0.0468(6) Uani 1 1 d . . . . .
C77 C -0.3615(2) 0.6787(2) 0.95124(10) 0.0526(6) Uani 1 1 d . . . . .
C9 C 0.86159(17) 0.68958(15) 0.20686(7) 0.0340(4) Uani 1 1 d . . . . .
H9 H 0.8306 0.7162 0.1802 0.041 Uiso 1 1 calc R U . . .
C87 C 0.76396(18) 0.6419(2) 0.55368(10) 0.0484(6) Uani 1 1 d . . . . .
C30 C 0.6002(2) 0.4602(2) 0.13858(13) 0.0604(8) Uani 1 1 d . . . . .
H30A H 0.6448 0.4208 0.1592 0.091 Uiso 1 1 calc R U . . .
H30B H 0.6335 0.4923 0.1124 0.091 Uiso 1 1 calc R U . . .
H30C H 0.5706 0.4219 0.1261 0.091 Uiso 1 1 calc R U . . .
C2 C 1.1538(3) 0.6283(5) 0.2534(2) 0.113(2) Uani 1 1 d . . . . .
H2A H 1.2223 0.6105 0.2453 0.170 Uiso 1 1 calc R U . . .
H2B H 1.1368 0.6205 0.2877 0.170 Uiso 1 1 calc R U . . .
H2C H 1.1279 0.6933 0.2413 0.170 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64771(5) 0.72686(8) 0.69371(3) 0.0764(3) Uani 1 1 d . . . . .
I1 I 0.47024(2) 0.73460(2) 0.65610(2) 0.04400(6) Uani 1 1 d . . . . .
N1 N 0.36286(15) 0.74350(14) 0.57567(7) 0.0387(4) Uani 1 1 d . . . . .
N4 N 0.71023(19) 0.5512(2) 0.62348(10) 0.0643(7) Uani 1 1 d . . . . .
H4 H 0.6985 0.6013 0.6376 0.077 Uiso 1 1 calc R U . . .
N2 N 0.27769(17) 0.75585(18) 0.56389(7) 0.0468(5) Uani 1 1 d . . . . .
N3 N 0.21754(16) 0.76355(18) 0.60321(7) 0.0463(5) Uani 1 1 d . . . . .
N5 N 0.63739(17) 0.90419(18) 0.60488(8) 0.0531(6) Uani 1 1 d . . . . .
H5 H 0.6442 0.8516 0.6234 0.064 Uiso 1 1 calc R U . . .
N6 N 0.02912(19) 0.7566(2) 0.61892(10) 0.0607(7) Uani 1 1 d . . . . .
H6N H 0.0764 0.7821 0.6100 0.073 Uiso 1 1 d R U . . .
O2 O 0.50457(12) 0.78418(12) 0.44274(6) 0.0408(4) Uani 1 1 d . . . . .
O1 O 0.17973(14) 0.67980(12) 0.70200(6) 0.0426(4) Uani 1 1 d . . . . .
O7 O 0.43509(13) 0.98665(13) 0.61215(6) 0.0445(4) Uani 1 1 d . . . . .
O3 O 0.76982(17) 0.48494(17) 0.55552(10) 0.0710(7) Uani 1 1 d . . . . .
O5 O 0.13218(17) 0.52422(16) 0.59751(8) 0.0598(5) Uani 1 1 d . . . . .
O4 O 0.56498(15) 0.48291(16) 0.60841(8) 0.0587(5) Uani 1 1 d . . . . .
O6 O 0.04499(17) 0.90779(17) 0.64695(10) 0.0682(6) Uani 1 1 d . . . . .
O8 O 0.6707(2) 0.97207(16) 0.53103(8) 0.0751(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C42 N3 1.355(3) . ?
C42 C41 1.367(3) . ?
C42 C43 1.488(3) . ?
C14 C12 1.395(4) . ?
C14 C15 1.386(3) . ?
C99 C94 1.389(4) . ?
C99 C98 1.390(4) . ?
C17 C16 1.369(4) . ?
C17 C13 1.401(3) . ?
C33 C34 1.390(3) . ?
C33 C32 1.391(3) . ?
C73 C74 1.381(4) . ?
C73 C72 1.387(4) . ?
C37 C36 1.393(3) . ?
C37 C32 1.394(3) . ?
C23 C22 1.383(3) . ?
C23 C24 1.399(4) . ?
C34 C35 1.385(4) . ?
C38 O2 1.428(3) . ?
C38 C39 1.519(3) . ?
C47 C48 1.378(3) . ?
C47 C46 1.400(3) . ?
C47 C50 1.552(3) . ?
C54 C53 1.389(4) . ?
C54 C55 1.397(3) . ?
C54 C58 1.538(3) . ?
C64 C63 1.380(4) . ?
C64 C65 1.396(4) . ?
C64 C67 1.535(4) . ?
C48 C49 1.402(3) . ?
C15 C16 1.403(4) . ?
C27 C26 1.386(4) . ?
C27 C22 1.401(3) . ?
C50 C71 1.544(3) . ?
C50 C51 1.555(3) . ?
C50 C61 1.550(3) . ?
C55 C56 1.388(4) . ?
C62 C61 1.386(4) . ?
C62 C63 1.400(4) . ?
C49 C44 1.379(4) . ?
C109 C114 1.378(5) . ?
C109 C110 1.410(4) . ?
C109 C108 1.504(5) . ?
C75 C76 1.387(4) . ?
C75 C74 1.396(4) . ?
C78 C77 1.535(4) . ?
C67 C70 1.528(5) . ?
C67 C69 1.532(5) . ?
C67 C68 1.528(5) . ?
C108 O6 1.436(4) . ?
C102 N6 1.357(5) . ?
C102 C103 1.389(4) . ?
C102 C101 1.478(5) . ?
C92 N4 1.462(4) . ?
C92 C93 1.511(5) . ?
C31 C29 1.538(4) . ?
C93 O4 1.433(4) . ?
C20 C18 1.372(7) . ?
C86 C85 1.384(4) . ?
C86 C87 1.394(4) . ?
C65 C66 1.394(4) . ?
C60 C58 1.537(4) . ?
C95 C96 1.379(5) . ?
C95 C94 1.393(5) . ?
C81 C84 1.533(5) . ?
C13 C12 1.388(3) . ?
C116 N5 1.460(4) . ?
C116 C115 1.510(4) . ?
C59 C58 1.529(5) . ?
C94 O4 1.368(4) . ?
C6 C7 1.390(4) . ?
C6 C5 1.398(4) . ?
C28 C29 1.531(5) . ?
C112 O7 1.361(3) . ?
C112 C111 1.395(4) . ?
C112 C113 1.397(3) . ?
C104 C103 1.363(6) . ?
C104 C105 1.382(6) . ?
C24 C25 1.389(3) . ?
C36 C35 1.392(3) . ?
C16 C18 1.537(3) . ?
C57 C58 1.538(5) . ?
C98 C97 1.382(4) . ?
C76 C71 1.387(4) . ?
C100 O5 1.423(5) . ?
C100 C97 1.499(5) . ?
C66 C61 1.397(4) . ?
C72 C71 1.396(3) . ?
C79 C77 1.531(5) . ?
C51 C56 1.392(4) . ?
C51 C52 1.400(3) . ?
C110 C111 1.372(4) . ?
C3 C1 1.516(5) . ?
C3 C4 1.525(7) . ?
C3 C5 1.536(4) . ?
C3 C2 1.555(7) . ?
C8 C7 1.390(3) . ?
C8 C9 1.399(3) . ?
C8 C11 1.543(3) . ?
C97 C96 1.385(4) . ?
C83 C84 1.530(4) . ?
C44 O1 1.383(2) . ?
C44 C45 1.387(3) . ?
C40 N1 1.465(3) . ?
C40 C39 1.523(3) . ?
C25 C26 1.396(4) . ?
C25 C29 1.542(4) . ?
C91 O3 1.232(5) . ?
C91 N4 1.343(5) . ?
C91 C87 1.497(4) . ?
C101 O5 1.406(4) . ?
C41 N1 1.344(3) . ?
C41 I1 2.082(2) . ?
C115 O7 1.433(3) . ?
C114 C113 1.388(4) . ?
C18 C21 1.433(6) . ?
C18 C19 1.669(6) . ?
C80 C77 1.521(5) . ?
C35 O2 1.374(2) . ?
C84 C85 1.535(4) . ?
C84 C82 1.537(5) . ?
C88 C89 1.382(4) . ?
C88 C87 1.398(4) . ?
C117 O8 1.231(4) . ?
C117 N5 1.338(4) . ?
C117 C89 1.512(4) . ?
C22 C11 1.549(3) . ?
C43 O1 1.432(3) . ?
C106 N6 1.348(5) . ?
C106 C105 1.380(5) . ?
C106 C107 1.504(6) . ?
C45 C46 1.390(3) . ?
C74 C77 1.538(4) . ?
C32 C11 1.546(3) . ?
C5 C10 1.385(4) . ?
C89 C90 1.396(4) . ?
C11 C12 1.556(3) . ?
C29 C30 1.534(4) . ?
C107 O6 1.394(5) . ?
C53 C52 1.392(4) . ?
C10 C9 1.382(4) . ?
C90 C85 1.402(4) . ?
N1 N2 1.344(3) . ?
N2 N3 1.319(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C42 C41 107.9(2) . . ?
N3 C42 C43 124.1(2) . . ?
C41 C42 C43 127.9(2) . . ?
C12 C14 C15 121.6(2) . . ?
C94 C99 C98 118.8(3) . . ?
C16 C17 C13 122.1(3) . . ?
C34 C33 C32 121.4(2) . . ?
C74 C73 C72 122.0(2) . . ?
C36 C37 C32 122.0(2) . . ?
C22 C23 C24 121.6(2) . . ?
C35 C34 C33 120.1(2) . . ?
O2 C38 C39 105.8(2) . . ?
C48 C47 C46 117.2(2) . . ?
C48 C47 C50 122.7(2) . . ?
C46 C47 C50 120.1(2) . . ?
C53 C54 C55 116.4(2) . . ?
C53 C54 C58 120.4(2) . . ?
C55 C54 C58 123.2(2) . . ?
C63 C64 C65 116.5(2) . . ?
C63 C64 C67 120.6(3) . . ?
C65 C64 C67 123.0(3) . . ?
C47 C48 C49 121.5(2) . . ?
C14 C15 C16 121.2(3) . . ?
C26 C27 C22 121.5(2) . . ?
C47 C50 C71 111.60(19) . . ?
C47 C50 C51 107.73(18) . . ?
C71 C50 C51 109.01(18) . . ?
C47 C50 C61 109.73(18) . . ?
C71 C50 C61 108.05(18) . . ?
C51 C50 C61 110.73(19) . . ?
C56 C55 C54 121.5(2) . . ?
C61 C62 C63 121.1(2) . . ?
C44 C49 C48 120.2(2) . . ?
C114 C109 C110 118.2(3) . . ?
C114 C109 C108 121.9(3) . . ?
C110 C109 C108 119.9(3) . . ?
C76 C75 C74 121.8(3) . . ?
C70 C67 C69 108.0(3) . . ?
C70 C67 C68 109.4(3) . . ?
C69 C67 C68 109.0(3) . . ?
C70 C67 C64 112.2(3) . . ?
C69 C67 C64 108.9(2) . . ?
C68 C67 C64 109.3(3) . . ?
O6 C108 C109 108.4(3) . . ?
N6 C102 C103 118.1(4) . . ?
N6 C102 C101 119.0(3) . . ?
C103 C102 C101 122.9(4) . . ?
N4 C92 C93 112.6(3) . . ?
O4 C93 C92 106.5(3) . . ?
C85 C86 C87 122.2(3) . . ?
C66 C65 C64 121.3(2) . . ?
C96 C95 C94 120.0(3) . . ?
C12 C13 C17 121.1(3) . . ?
N5 C116 C115 112.2(3) . . ?
O4 C94 C99 125.3(3) . . ?
O4 C94 C95 114.8(3) . . ?
C99 C94 C95 119.9(3) . . ?
C7 C6 C5 121.9(2) . . ?
O7 C112 C111 115.3(2) . . ?
O7 C112 C113 124.9(2) . . ?
C111 C112 C113 119.8(3) . . ?
C103 C104 C105 120.6(3) . . ?
C25 C24 C23 121.8(2) . . ?
C37 C36 C35 119.1(2) . . ?
C17 C16 C15 117.0(2) . . ?
C17 C16 C18 121.9(3) . . ?
C15 C16 C18 121.1(3) . . ?
C97 C98 C99 121.7(3) . . ?
C71 C76 C75 121.9(2) . . ?
O5 C100 C97 114.7(3) . . ?
C65 C66 C61 122.0(3) . . ?
C64 C63 C62 122.5(3) . . ?
C73 C72 C71 121.8(2) . . ?
C56 C51 C52 116.7(2) . . ?
C56 C51 C50 120.6(2) . . ?
C52 C51 C50 122.7(2) . . ?
C111 C110 C109 121.0(3) . . ?
C1 C3 C4 107.5(4) . . ?
C1 C3 C5 112.8(3) . . ?
C4 C3 C5 108.9(3) . . ?
C1 C3 C2 106.4(4) . . ?
C4 C3 C2 114.2(5) . . ?
C5 C3 C2 107.2(3) . . ?
C7 C8 C9 116.5(2) . . ?
C7 C8 C11 125.26(19) . . ?
C9 C8 C11 118.18(19) . . ?
C98 C97 C96 118.6(3) . . ?
C98 C97 C100 122.3(3) . . ?
C96 C97 C100 119.0(3) . . ?
C49 C44 O1 124.0(2) . . ?
C49 C44 C45 119.5(2) . . ?
O1 C44 C45 116.4(2) . . ?
N1 C40 C39 111.96(19) . . ?
C95 C96 C97 120.9(3) . . ?
C76 C71 C72 116.1(2) . . ?
C76 C71 C50 125.0(2) . . ?
C72 C71 C50 118.8(2) . . ?
C24 C25 C26 116.4(2) . . ?
C24 C25 C29 123.1(2) . . ?
C26 C25 C29 120.5(2) . . ?
O3 C91 N4 123.8(3) . . ?
O3 C91 C87 119.4(3) . . ?
N4 C91 C87 116.8(3) . . ?
O5 C101 C102 108.1(3) . . ?
N1 C41 C42 105.4(2) . . ?
N1 C41 I1 124.06(17) . . ?
C42 C41 I1 130.53(18) . . ?
O7 C115 C116 107.4(2) . . ?
C109 C114 C113 121.8(2) . . ?
C20 C18 C21 129.3(5) . . ?
C20 C18 C16 111.6(3) . . ?
C21 C18 C16 109.6(3) . . ?
C20 C18 C19 95.6(6) . . ?
C21 C18 C19 97.3(5) . . ?
C16 C18 C19 109.5(3) . . ?
O2 C35 C34 115.7(2) . . ?
O2 C35 C36 124.4(2) . . ?
C34 C35 C36 119.9(2) . . ?
C51 C56 C55 122.0(2) . . ?
C81 C84 C85 110.0(3) . . ?
C81 C84 C83 108.8(3) . . ?
C85 C84 C83 111.4(2) . . ?
C81 C84 C82 108.9(3) . . ?
C85 C84 C82 109.3(2) . . ?
C83 C84 C82 108.4(3) . . ?
C89 C88 C87 119.3(2) . . ?
O8 C117 N5 123.6(3) . . ?
O8 C117 C89 120.5(3) . . ?
N5 C117 C89 115.9(3) . . ?
C23 C22 C27 116.8(2) . . ?
C23 C22 C11 125.26(19) . . ?
C27 C22 C11 117.9(2) . . ?
O1 C43 C42 108.1(2) . . ?
N6 C106 C105 118.4(4) . . ?
N6 C106 C107 119.7(3) . . ?
C105 C106 C107 121.8(4) . . ?
C8 C7 C6 121.1(2) . . ?
C46 C45 C44 119.5(2) . . ?
C73 C74 C75 116.3(3) . . ?
C73 C74 C77 122.7(2) . . ?
C75 C74 C77 121.0(3) . . ?
C106 C105 C104 119.6(4) . . ?
C37 C32 C33 117.47(19) . . ?
C37 C32 C11 120.20(19) . . ?
C33 C32 C11 121.9(2) . . ?
C27 C26 C25 121.9(2) . . ?
C10 C5 C6 116.6(2) . . ?
C10 C5 C3 122.1(2) . . ?
C6 C5 C3 121.3(3) . . ?
C62 C61 C66 116.6(2) . . ?
C62 C61 C50 123.8(2) . . ?
C66 C61 C50 119.6(2) . . ?
C88 C89 C90 120.1(3) . . ?
C88 C89 C117 122.2(3) . . ?
C90 C89 C117 117.7(3) . . ?
C59 C58 C57 107.9(3) . . ?
C59 C58 C60 109.3(3) . . ?
C57 C58 C60 108.8(3) . . ?
C59 C58 C54 112.2(2) . . ?
C57 C58 C54 109.6(3) . . ?
C60 C58 C54 109.0(2) . . ?
C8 C11 C32 113.25(18) . . ?
C8 C11 C22 106.66(17) . . ?
C32 C11 C22 109.62(17) . . ?
C8 C11 C12 110.64(18) . . ?
C32 C11 C12 104.40(16) . . ?
C22 C11 C12 112.39(18) . . ?
C38 C39 C40 111.03(19) . . ?
C31 C29 C28 108.4(3) . . ?
C31 C29 C30 108.9(3) . . ?
C28 C29 C30 108.8(3) . . ?
C31 C29 C25 109.1(2) . . ?
C28 C29 C25 112.4(2) . . ?
C30 C29 C25 109.2(2) . . ?
O6 C107 C106 109.4(4) . . ?
C54 C53 C52 122.5(2) . . ?
C5 C10 C9 121.6(2) . . ?
C51 C52 C53 120.8(2) . . ?
C45 C46 C47 122.1(2) . . ?
C89 C90 C85 121.6(3) . . ?
C13 C12 C14 116.9(2) . . ?
C13 C12 C11 123.6(2) . . ?
C14 C12 C11 119.4(2) . . ?
C110 C111 C112 120.0(2) . . ?
C104 C103 C102 119.8(4) . . ?
C114 C113 C112 119.2(3) . . ?
C86 C85 C90 117.1(2) . . ?
C86 C85 C84 122.9(2) . . ?
C90 C85 C84 120.0(2) . . ?
C78 C77 C80 108.4(3) . . ?
C78 C77 C79 108.1(3) . . ?
C80 C77 C79 109.9(3) . . ?
C78 C77 C74 111.5(2) . . ?
C80 C77 C74 110.3(3) . . ?
C79 C77 C74 108.6(3) . . ?
C10 C9 C8 121.9(2) . . ?
C88 C87 C86 119.6(3) . . ?
C88 C87 C91 122.1(3) . . ?
C86 C87 C91 118.3(3) . . ?
C41 N1 N2 110.54(19) . . ?
C41 N1 C40 129.5(2) . . ?
N2 N1 C40 119.9(2) . . ?
C91 N4 C92 121.9(4) . . ?
N3 N2 N1 107.0(2) . . ?
N2 N3 C42 109.1(2) . . ?
C117 N5 C116 122.4(3) . . ?
C102 N6 C106 123.5(3) . . ?
C35 O2 C38 117.78(19) . . ?
C44 O1 C43 115.02(18) . . ?
C112 O7 C115 117.84(19) . . ?
C101 O5 C100 110.9(3) . . ?
C94 O4 C93 117.9(2) . . ?
C107 O6 C108 112.6(3) . . ?

_refine_diff_density_max         1.852
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.059



