# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_riv2265
_database_code_depnum_ccdc_archive 'CCDC 2222866'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_riv2265             
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: The rather largish crystal used for data collection is probably
not a single crystal, but attempts to integrate on multiple domains were
not satisfying (the crystal was largely one domain).
;

_vrf_PLAT869_riv2265             
;
PROBLEM: ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info  
RESPONSE: Attempts to refine peaks of residual electron density as disordered 
or partial-occupancy solvent toluene carbon atoms were unsuccessful.  The 
data were corrected for disordered electron density through use of the 
SQUEEZE procedure as implemented in PLATON (Spek, A. L. Acta Crystallogr. 
2015, C71, 9--18.  PLATON - a multipurpose crystallographic tool.  Utrecht 
University, Utrecht, The Netherlands).  A total solvent-accessible void 
volume of 1734 A3 with a total electron count of 399 (consistent with and 
additional 8 molecules of solvent toluene, or 4 molecules per formula unit 
of the indium cluster compound) was found in the unit cell.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H164 In4 N8, 2(C7 H8)'
_chemical_formula_sum            'C134 H180 In4 N8'
_chemical_formula_weight         2362.13

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'
In In -0.7276 1.3100 '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                   16.114(3)
_cell_length_b                   22.258(4)
_cell_length_c                   22.529(4)
_cell_angle_alpha                86.035(2)
_cell_angle_beta                 78.839(2)
_cell_angle_gamma                70.732(2)
_cell_volume                     7484(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.682
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_T_max  1.0000
_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      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Short anode X-ray tube fine focus 2kW'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119804
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30703
_reflns_number_gt                20334
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+0.8458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30703
_refine_ls_number_parameters     1357
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.013
_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
In1 In 0.49000(2) 0.33424(2) 0.77006(2) 0.04365(8) Uani 1 1 d . . . . .
In2 In 0.67501(2) 0.34376(2) 0.73386(2) 0.04393(8) Uani 1 1 d . . . . .
In3 In 0.64494(2) 0.24023(2) 0.81561(2) 0.04622(9) Uani 1 1 d . . . . .
In4 In 0.62807(2) 0.24221(2) 0.68412(2) 0.04397(8) Uani 1 1 d . . . . .
N1 N 0.2510(2) 0.42625(16) 0.75845(14) 0.0421(8) Uani 1 1 d . . . . .
N2 N 0.2039(2) 0.44689(19) 0.85501(15) 0.0545(10) Uani 1 1 d . . . . .
N3 N 0.7986(2) 0.45927(17) 0.74297(14) 0.0460(8) Uani 1 1 d . . . . .
N4 N 0.8296(2) 0.47527(16) 0.64517(14) 0.0444(8) Uani 1 1 d . . . . .
N5 N 0.6473(2) 0.14198(18) 0.95680(15) 0.0507(9) Uani 1 1 d . . . . .
N6 N 0.7902(2) 0.12069(17) 0.96084(16) 0.0515(9) Uani 1 1 d . . . . .
N7 N 0.7334(2) 0.14356(16) 0.54356(15) 0.0439(8) Uani 1 1 d . . . . .
N8 N 0.6174(2) 0.11498(16) 0.53758(15) 0.0475(8) Uani 1 1 d . . . . .
C1 C 0.2799(3) 0.4146(2) 0.81364(17) 0.0429(9) Uani 1 1 d . . . . .
C2 C 0.1600(3) 0.4664(2) 0.76569(19) 0.0508(11) Uani 1 1 d . . . . .
C3 C 0.1320(3) 0.4787(2) 0.82531(19) 0.0549(12) Uani 1 1 d . . . . .
C4 C 0.3622(3) 0.3809(2) 0.82519(18) 0.0471(10) Uani 1 1 d . . . . .
H4 H 0.363867 0.377097 0.867235 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1147(3) 0.4856(2) 0.7135(2) 0.0599(12) Uani 1 1 d . . . . .
H5A H 0.141041 0.514055 0.687249 0.090 Uiso 1 1 calc R U . . .
H5B H 0.050938 0.507791 0.727675 0.090 Uiso 1 1 calc R U . . .
H5C H 0.121699 0.447728 0.690717 0.090 Uiso 1 1 calc R U . . .
C6 C 0.0451(3) 0.5197(3) 0.8592(2) 0.0755(16) Uani 1 1 d . . . . .
H6A H 0.011123 0.492927 0.880475 0.113 Uiso 1 1 calc R U . . .
H6B H 0.010900 0.547966 0.830829 0.113 Uiso 1 1 calc R U . . .
H6C H 0.056199 0.545309 0.888632 0.113 Uiso 1 1 calc R U . . .
C7 C 0.7882(3) 0.44011(19) 0.68783(16) 0.0397(9) Uani 1 1 d . . . . .
C8 C 0.8418(3) 0.5063(2) 0.73397(18) 0.0492(10) Uani 1 1 d . . . . .
C9 C 0.8613(3) 0.5154(2) 0.67405(18) 0.0480(10) Uani 1 1 d . . . . .
C10 C 0.7493(3) 0.3976(2) 0.67754(17) 0.0441(9) Uani 1 1 d . . . . .
H10 H 0.756281 0.389620 0.635681 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8575(3) 0.5363(3) 0.7849(2) 0.0639(13) Uani 1 1 d . . . . .
H11A H 0.800162 0.557789 0.810779 0.096 Uiso 1 1 calc R U . . .
H11B H 0.887532 0.567468 0.769428 0.096 Uiso 1 1 calc R U . . .
H11C H 0.895229 0.503661 0.808515 0.096 Uiso 1 1 calc R U . . .
C12 C 0.9046(3) 0.5592(2) 0.6392(2) 0.0603(12) Uani 1 1 d . . . . .
H12A H 0.961204 0.534472 0.614395 0.090 Uiso 1 1 calc R U . . .
H12B H 0.916311 0.586030 0.667156 0.090 Uiso 1 1 calc R U . . .
H12C H 0.865120 0.586167 0.612927 0.090 Uiso 1 1 calc R U . . .
C13 C 0.7247(3) 0.1545(2) 0.92671(18) 0.0460(10) Uani 1 1 d . . . . .
C14 C 0.6671(3) 0.0999(2) 1.00631(19) 0.0552(11) Uani 1 1 d . . . . .
C15 C 0.7541(3) 0.0875(2) 1.0088(2) 0.0561(11) Uani 1 1 d . . . . .
C16 C 0.7330(3) 0.1910(2) 0.87640(19) 0.0509(11) Uani 1 1 d . . . . .
H16 H 0.790516 0.195750 0.865788 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5961(4) 0.0783(3) 1.0456(2) 0.0745(15) Uani 1 1 d . . . . .
H17A H 0.576730 0.051699 1.021962 0.112 Uiso 1 1 calc R U . . .
H17B H 0.544979 0.115443 1.060834 0.112 Uiso 1 1 calc R U . . .
H17C H 0.619983 0.053527 1.079770 0.112 Uiso 1 1 calc R U . . .
C18 C 0.8107(4) 0.0452(3) 1.0491(2) 0.0745(15) Uani 1 1 d . . . . .
H18A H 0.830104 0.070733 1.073893 0.112 Uiso 1 1 calc R U . . .
H18B H 0.863253 0.015290 1.024707 0.112 Uiso 1 1 calc R U . . .
H18C H 0.776440 0.021444 1.075512 0.112 Uiso 1 1 calc R U . . .
C19 C 0.6449(3) 0.15282(18) 0.57180(18) 0.0413(9) Uani 1 1 d . . . . .
C20 C 0.7588(3) 0.1008(2) 0.4953(2) 0.0515(11) Uani 1 1 d . . . . .
C21 C 0.6868(3) 0.0840(2) 0.49089(19) 0.0515(11) Uani 1 1 d . . . . .
C22 C 0.5970(3) 0.18929(19) 0.62023(18) 0.0446(9) Uani 1 1 d . . . . .
H22 H 0.535694 0.192151 0.627671 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8506(3) 0.0822(2) 0.4592(2) 0.0637(13) Uani 1 1 d . . . . .
H23A H 0.855717 0.052623 0.427399 0.096 Uiso 1 1 calc R U . . .
H23B H 0.893683 0.061537 0.485622 0.096 Uiso 1 1 calc R U . . .
H23C H 0.863017 0.120236 0.440681 0.096 Uiso 1 1 calc R U . . .
C24 C 0.6758(4) 0.0387(2) 0.4493(2) 0.0709(14) Uani 1 1 d . . . . .
H24A H 0.630100 0.061740 0.425418 0.106 Uiso 1 1 calc R U . . .
H24B H 0.657225 0.005274 0.473178 0.106 Uiso 1 1 calc R U . . .
H24C H 0.732696 0.019380 0.422125 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3093(2) 0.4090(2) 0.70141(17) 0.0414(9) Uani 1 1 d . . . . .
C26 C 0.3310(3) 0.3478(2) 0.67912(18) 0.0449(10) Uani 1 1 d . . . . .
C27 C 0.3895(3) 0.3323(2) 0.62455(18) 0.0489(10) Uani 1 1 d . . . . .
H27 H 0.404728 0.291031 0.608195 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4259(3) 0.3757(2) 0.59373(19) 0.0518(11) Uani 1 1 d . . . . .
H28 H 0.467573 0.363656 0.557071 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4027(3) 0.4370(2) 0.61534(19) 0.0508(11) Uani 1 1 d . . . . .
H29 H 0.427038 0.466862 0.592867 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3441(3) 0.4547(2) 0.66954(18) 0.0435(9) Uani 1 1 d . . . . .
C31 C 0.2894(3) 0.3000(2) 0.7126(2) 0.0554(11) Uani 1 1 d . . . . .
H31 H 0.262922 0.315598 0.754886 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3555(3) 0.2330(2) 0.7161(2) 0.0670(13) Uani 1 1 d . . . . .
H32A H 0.370579 0.212440 0.676614 0.100 Uiso 1 1 calc R U . . .
H32B H 0.328446 0.207993 0.746537 0.100 Uiso 1 1 calc R U . . .
H32C H 0.409970 0.235508 0.727534 0.100 Uiso 1 1 calc R U . . .
C33 C 0.2141(4) 0.2968(3) 0.6825(3) 0.092(2) Uani 1 1 d . . . . .
H33A H 0.173386 0.339905 0.677812 0.137 Uiso 1 1 calc R U . . .
H33B H 0.181272 0.271328 0.707645 0.137 Uiso 1 1 calc R U . . .
H33C H 0.239342 0.277064 0.642607 0.137 Uiso 1 1 calc R U . . .
C34 C 0.3207(3) 0.5215(2) 0.6942(2) 0.0543(11) Uani 1 1 d . . . . .
H34 H 0.264029 0.529918 0.724610 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3938(4) 0.5255(3) 0.7270(2) 0.0725(15) Uani 1 1 d . . . . .
H35A H 0.397845 0.496194 0.761670 0.109 Uiso 1 1 calc R U . . .
H35B H 0.378847 0.569095 0.741293 0.109 Uiso 1 1 calc R U . . .
H35C H 0.451295 0.513896 0.699105 0.109 Uiso 1 1 calc R U . . .
C36 C 0.3052(4) 0.5734(2) 0.6460(2) 0.0697(14) Uani 1 1 d . . . . .
H36A H 0.360916 0.567817 0.616967 0.105 Uiso 1 1 calc R U . . .
H36B H 0.285921 0.615134 0.665217 0.105 Uiso 1 1 calc R U . . .
H36C H 0.258865 0.570560 0.624937 0.105 Uiso 1 1 calc R U . . .
C37 C 0.1992(3) 0.4444(3) 0.91939(19) 0.0595(13) Uani 1 1 d . . . . .
C38 C 0.1541(3) 0.4066(3) 0.9541(2) 0.0746(16) Uani 1 1 d . . . . .
C39 C 0.1521(4) 0.4057(4) 1.0166(2) 0.100(2) Uani 1 1 d . . . . .
H39 H 0.122286 0.380356 1.041954 0.120 Uiso 1 1 calc R U . . .
C40 C 0.1921(4) 0.4404(4) 1.0420(3) 0.108(3) Uani 1 1 d . . . . .
H40 H 0.189453 0.438692 1.084596 0.130 Uiso 1 1 calc R U . . .
C41 C 0.2354(4) 0.4771(4) 1.0078(2) 0.091(2) Uani 1 1 d . . . . .
H41 H 0.262862 0.500645 1.026396 0.110 Uiso 1 1 calc R U . . .
C42 C 0.2399(3) 0.4806(3) 0.9447(2) 0.0684(14) Uani 1 1 d . . . . .
C43 C 0.1122(3) 0.3664(3) 0.9267(2) 0.0797(17) Uani 1 1 d . . . . .
H43 H 0.095705 0.388291 0.888299 0.096 Uiso 1 1 calc R U . . .
C44 C 0.1778(5) 0.3016(4) 0.9088(3) 0.107(2) Uani 1 1 d . . . . .
H44A H 0.233503 0.306180 0.885711 0.161 Uiso 1 1 calc R U . . .
H44B H 0.152403 0.280321 0.883904 0.161 Uiso 1 1 calc R U . . .
H44C H 0.190082 0.276122 0.945309 0.161 Uiso 1 1 calc R U . . .
C45 C 0.0241(5) 0.3632(4) 0.9668(3) 0.125(3) Uani 1 1 d . . . . .
H45A H 0.036132 0.344550 1.006207 0.188 Uiso 1 1 calc R U . . .
H45B H -0.000494 0.336685 0.947036 0.188 Uiso 1 1 calc R U . . .
H45C H -0.019134 0.406162 0.972530 0.188 Uiso 1 1 calc R U . . .
C46 C 0.9798(4) 0.3537(4) 0.7996(4) 0.124(3) Uani 1 1 d . . . . .
H46A H 0.969917 0.399369 0.793005 0.187 Uiso 1 1 calc R U . . .
H46B H 1.036563 0.329393 0.774823 0.187 Uiso 1 1 calc R U . . .
H46C H 0.981716 0.343417 0.842431 0.187 Uiso 1 1 calc R U . . .
C47 C 0.3686(4) 0.5266(4) 0.9251(3) 0.120(3) Uani 1 1 d . . . . .
H47A H 0.353384 0.547046 0.964706 0.181 Uiso 1 1 calc R U . . .
H47B H 0.396327 0.551415 0.894939 0.181 Uiso 1 1 calc R U . . .
H47C H 0.410550 0.483446 0.927459 0.181 Uiso 1 1 calc R U . . .
C48 C 0.2190(5) 0.5906(4) 0.9055(6) 0.168(5) Uani 1 1 d . . . . .
H48A H 0.243602 0.614769 0.872897 0.252 Uiso 1 1 calc R U . . .
H48B H 0.210300 0.611149 0.944336 0.252 Uiso 1 1 calc R U . . .
H48C H 0.161447 0.589293 0.898474 0.252 Uiso 1 1 calc R U . . .
C49 C 0.7663(3) 0.4352(2) 0.80038(17) 0.0452(10) Uani 1 1 d . . . . .
C50 C 0.8143(3) 0.3748(2) 0.81908(19) 0.0509(11) Uani 1 1 d . . . . .
C51 C 0.7792(3) 0.3516(2) 0.8737(2) 0.0589(12) Uani 1 1 d . . . . .
H51 H 0.810343 0.310644 0.887710 0.071 Uiso 1 1 calc R U . . .
C52 C 0.7008(3) 0.3870(3) 0.9071(2) 0.0610(13) Uani 1 1 d . . . . .
H52 H 0.677398 0.370089 0.943867 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6546(3) 0.4468(2) 0.88887(19) 0.0571(12) Uani 1 1 d . . . . .
H53 H 0.600419 0.470730 0.913555 0.069 Uiso 1 1 calc R U . . .
C54 C 0.6863(3) 0.4729(2) 0.83452(18) 0.0495(10) Uani 1 1 d . . . . .
C55 C 0.9042(3) 0.3369(3) 0.7820(2) 0.0635(13) Uani 1 1 d . . . . .
H55 H 0.902617 0.349742 0.738739 0.076 Uiso 1 1 calc R U . . .
C56 C 0.9221(4) 0.2651(3) 0.7857(3) 0.0851(17) Uani 1 1 d . . . . .
H56A H 0.968941 0.244453 0.751844 0.128 Uiso 1 1 calc R U . . .
H56B H 0.867175 0.256034 0.783672 0.128 Uiso 1 1 calc R U . . .
H56C H 0.941565 0.248785 0.823979 0.128 Uiso 1 1 calc R U . . .
C57 C 0.2834(4) 0.5233(3) 0.9067(3) 0.0772(16) Uani 1 1 d . . . . .
H57 H 0.300172 0.506835 0.864403 0.093 Uiso 1 1 calc R U . . .
C58 C 0.6352(3) 0.5378(2) 0.8129(2) 0.0558(11) Uani 1 1 d . . . . .
H58 H 0.679021 0.553392 0.783783 0.067 Uiso 1 1 calc R U . . .
C59 C 0.5652(4) 0.5336(3) 0.7783(2) 0.0716(14) Uani 1 1 d . . . . .
H59A H 0.593986 0.503421 0.744945 0.107 Uiso 1 1 calc R U . . .
H59B H 0.536073 0.575659 0.762063 0.107 Uiso 1 1 calc R U . . .
H59C H 0.520435 0.518985 0.805629 0.107 Uiso 1 1 calc R U . . .
C60 C 0.5929(4) 0.5870(3) 0.8633(2) 0.0741(15) Uani 1 1 d . . . . .
H60A H 0.545559 0.575265 0.890863 0.111 Uiso 1 1 calc R U . . .
H60B H 0.567298 0.629011 0.845658 0.111 Uiso 1 1 calc R U . . .
H60C H 0.638614 0.588278 0.885784 0.111 Uiso 1 1 calc R U . . .
C61 C 0.8430(3) 0.46524(19) 0.58144(17) 0.0429(9) Uani 1 1 d . . . . .
C62 C 0.9270(3) 0.4278(2) 0.55195(19) 0.0485(10) Uani 1 1 d . . . . .
C63 C 0.9353(3) 0.4153(2) 0.49084(19) 0.0552(11) Uani 1 1 d . . . . .
H63 H 0.990710 0.388631 0.469623 0.066 Uiso 1 1 calc R U . . .
C64 C 0.8643(3) 0.4411(2) 0.46049(19) 0.0586(12) Uani 1 1 d . . . . .
H64 H 0.871928 0.432617 0.418694 0.070 Uiso 1 1 calc R U . . .
C65 C 0.7835(3) 0.4787(2) 0.49018(19) 0.0541(11) Uani 1 1 d . . . . .
H65 H 0.735629 0.495971 0.468595 0.065 Uiso 1 1 calc R U . . .
C66 C 0.7695(3) 0.4925(2) 0.55239(18) 0.0491(10) Uani 1 1 d . . . . .
C67 C 1.0043(3) 0.3988(2) 0.5849(2) 0.0539(11) Uani 1 1 d . . . . .
H67 H 0.992621 0.424932 0.621887 0.065 Uiso 1 1 calc R U . . .
C68 C 1.0086(3) 0.3311(2) 0.6060(2) 0.0664(13) Uani 1 1 d . . . . .
H68A H 0.951076 0.331896 0.630764 0.100 Uiso 1 1 calc R U . . .
H68B H 1.055912 0.314138 0.630134 0.100 Uiso 1 1 calc R U . . .
H68C H 1.021538 0.303978 0.570722 0.100 Uiso 1 1 calc R U . . .
C69 C 1.0937(3) 0.3998(3) 0.5473(3) 0.0748(15) Uani 1 1 d . . . . .
H69A H 1.114347 0.366695 0.516310 0.112 Uiso 1 1 calc R U . . .
H69B H 1.137943 0.391955 0.573647 0.112 Uiso 1 1 calc R U . . .
H69C H 1.085972 0.441546 0.527655 0.112 Uiso 1 1 calc R U . . .
C70 C 0.6817(3) 0.5351(2) 0.5849(2) 0.0631(13) Uani 1 1 d . . . . .
H70 H 0.679333 0.526151 0.629243 0.076 Uiso 1 1 calc R U . . .
C71 C 0.6012(4) 0.5235(3) 0.5674(3) 0.0871(18) Uani 1 1 d . . . . .
H71A H 0.546316 0.548507 0.593663 0.131 Uiso 1 1 calc R U . . .
H71B H 0.607589 0.478142 0.572197 0.131 Uiso 1 1 calc R U . . .
H71C H 0.598159 0.536255 0.525187 0.131 Uiso 1 1 calc R U . . .
C72 C 0.6764(5) 0.6046(3) 0.5743(4) 0.116(3) Uani 1 1 d . . . . .
H72A H 0.675541 0.615381 0.531506 0.174 Uiso 1 1 calc R U . . .
H72B H 0.728631 0.611085 0.585622 0.174 Uiso 1 1 calc R U . . .
H72C H 0.621794 0.631964 0.599092 0.174 Uiso 1 1 calc R U . . .
C73 C 0.5657(3) 0.1608(2) 0.93379(18) 0.0517(11) Uani 1 1 d . . . . .
C74 C 0.5048(3) 0.2229(2) 0.94699(19) 0.0556(11) Uani 1 1 d . . . . .
C75 C 0.4284(3) 0.2402(3) 0.9209(2) 0.0631(13) Uani 1 1 d . . . . .
H75 H 0.385090 0.280990 0.929265 0.076 Uiso 1 1 calc R U . . .
C76 C 0.4141(3) 0.1997(3) 0.8833(2) 0.0661(14) Uani 1 1 d . . . . .
H76 H 0.362896 0.213525 0.864531 0.079 Uiso 1 1 calc R U . . .
C77 C 0.4732(3) 0.1398(3) 0.8731(2) 0.0646(13) Uani 1 1 d . . . . .
H77 H 0.461481 0.111971 0.848143 0.077 Uiso 1 1 calc R U . . .
C78 C 0.5504(3) 0.1184(2) 0.8981(2) 0.0542(11) Uani 1 1 d . . . . .
C79 C 0.5220(4) 0.2673(3) 0.9870(3) 0.0844(18) Uani 1 1 d . . . . .
H79 H 0.588330 0.255045 0.983158 0.101 Uiso 1 1 calc R U . . .
C80 C 0.4896(4) 0.3364(3) 0.9692(3) 0.0827(17) Uani 1 1 d . . . . .
H80A H 0.514286 0.341366 0.926509 0.124 Uiso 1 1 calc R U . . .
H80B H 0.509302 0.361416 0.994296 0.124 Uiso 1 1 calc R U . . .
H80C H 0.424181 0.351444 0.975114 0.124 Uiso 1 1 calc R U . . .
C81 C 0.4852(9) 0.2590(4) 1.0528(3) 0.199(6) Uani 1 1 d . . . . .
H81A H 0.419915 0.271608 1.058894 0.299 Uiso 1 1 calc R U . . .
H81B H 0.502461 0.285770 1.077686 0.299 Uiso 1 1 calc R U . . .
H81C H 0.509521 0.214328 1.064595 0.299 Uiso 1 1 calc R U . . .
C82 C 0.6152(3) 0.0519(2) 0.8854(2) 0.0628(13) Uani 1 1 d . . . . .
H82 H 0.653870 0.041387 0.916965 0.075 Uiso 1 1 calc R U . . .
C83 C 0.6761(4) 0.0477(3) 0.8244(2) 0.0751(15) Uani 1 1 d . . . . .
H83A H 0.640065 0.058687 0.792422 0.113 Uiso 1 1 calc R U . . .
H83B H 0.717796 0.004186 0.818257 0.113 Uiso 1 1 calc R U . . .
H83C H 0.709757 0.077351 0.823137 0.113 Uiso 1 1 calc R U . . .
C84 C 0.5662(4) 0.0022(3) 0.8911(3) 0.094(2) Uani 1 1 d . . . . .
H84A H 0.525667 0.006965 0.930217 0.141 Uiso 1 1 calc R U . . .
H84B H 0.610123 -0.040694 0.888192 0.141 Uiso 1 1 calc R U . . .
H84C H 0.531848 0.008708 0.858396 0.141 Uiso 1 1 calc R U . . .
C85 C 0.8781(3) 0.1253(2) 0.9507(2) 0.0544(11) Uani 1 1 d . . . . .
C86 C 0.8980(4) 0.1651(2) 0.9884(2) 0.0641(13) Uani 1 1 d . . . . .
C87 C 0.9832(4) 0.1697(3) 0.9754(3) 0.0807(16) Uani 1 1 d . . . . .
H87 H 0.998362 0.196205 0.999825 0.097 Uiso 1 1 calc R U . . .
C88 C 1.0456(4) 0.1379(3) 0.9291(3) 0.0916(19) Uani 1 1 d . . . . .
H88 H 1.102950 0.143026 0.921226 0.110 Uiso 1 1 calc R U . . .
C89 C 1.0267(4) 0.0979(3) 0.8927(3) 0.0765(15) Uani 1 1 d . . . . .
H89 H 1.071562 0.075320 0.860786 0.092 Uiso 1 1 calc R U . . .
C90 C 0.9420(3) 0.0908(2) 0.9030(2) 0.0601(12) Uani 1 1 d . . . . .
C91 C 0.8272(4) 0.2025(3) 1.0387(2) 0.0703(14) Uani 1 1 d . . . . .
H91 H 0.786021 0.177382 1.053798 0.084 Uiso 1 1 calc R U . . .
C92 C 0.7716(4) 0.2665(3) 1.0153(2) 0.0782(16) Uani 1 1 d . . . . .
H92A H 0.809548 0.293209 1.002436 0.117 Uiso 1 1 calc R U . . .
H92B H 0.722422 0.287917 1.047639 0.117 Uiso 1 1 calc R U . . .
H92C H 0.747101 0.259268 0.980872 0.117 Uiso 1 1 calc R U . . .
C93 C 0.8663(5) 0.2135(3) 1.0926(3) 0.099(2) Uani 1 1 d . . . . .
H93A H 0.903426 0.172528 1.106550 0.149 Uiso 1 1 calc R U . . .
H93B H 0.817506 0.233684 1.125607 0.149 Uiso 1 1 calc R U . . .
H93C H 0.902947 0.241168 1.079942 0.149 Uiso 1 1 calc R U . . .
C94 C 0.9239(3) 0.0455(3) 0.8643(2) 0.0682(14) Uani 1 1 d . . . . .
H94 H 0.858856 0.050321 0.875577 0.082 Uiso 1 1 calc R U . . .
C95 C 0.9427(5) 0.0592(4) 0.7979(3) 0.113(2) Uani 1 1 d . . . . .
H95A H 0.904463 0.102131 0.789392 0.170 Uiso 1 1 calc R U . . .
H95B H 0.930288 0.028058 0.775280 0.170 Uiso 1 1 calc R U . . .
H95C H 1.005581 0.056444 0.785616 0.170 Uiso 1 1 calc R U . . .
C96 C 0.9764(5) -0.0236(3) 0.8773(3) 0.107(2) Uani 1 1 d . . . . .
H96A H 1.040581 -0.029508 0.867977 0.160 Uiso 1 1 calc R U . . .
H96B H 0.962867 -0.052061 0.852105 0.160 Uiso 1 1 calc R U . . .
H96C H 0.959427 -0.033368 0.920074 0.160 Uiso 1 1 calc R U . . .
C97 C 0.7913(3) 0.16699(19) 0.56935(18) 0.0426(9) Uani 1 1 d . . . . .
C98 C 0.8406(3) 0.1281(2) 0.61019(19) 0.0479(10) Uani 1 1 d . . . . .
C99 C 0.8918(3) 0.1538(2) 0.6379(2) 0.0541(11) Uani 1 1 d . . . . .
H99 H 0.925851 0.128641 0.666135 0.065 Uiso 1 1 calc R U . . .
C100 C 0.8938(3) 0.2151(2) 0.6253(2) 0.0546(11) Uani 1 1 d . . . . .
H100 H 0.927230 0.232289 0.645647 0.065 Uiso 1 1 calc R U . . .
C101 C 0.8470(3) 0.2509(2) 0.5828(2) 0.0514(11) Uani 1 1 d . . . . .
H101 H 0.850751 0.292232 0.572964 0.062 Uiso 1 1 calc R U . . .
C102 C 0.7941(3) 0.2282(2) 0.55366(19) 0.0484(10) Uani 1 1 d . . . . .
C103 C 0.8416(3) 0.0601(2) 0.6232(2) 0.0556(11) Uani 1 1 d . . . . .
H103 H 0.817376 0.047080 0.590429 0.067 Uiso 1 1 calc R U . . .
C104 C 0.7815(4) 0.0548(3) 0.6829(2) 0.0695(14) Uani 1 1 d . . . . .
H10A H 0.802163 0.068933 0.715915 0.104 Uiso 1 1 calc R U . . .
H10B H 0.783576 0.010424 0.689875 0.104 Uiso 1 1 calc R U . . .
H10C H 0.719955 0.081628 0.681391 0.104 Uiso 1 1 calc R U . . .
C105 C 0.9365(4) 0.0143(3) 0.6220(3) 0.0797(16) Uani 1 1 d . . . . .
H10D H 0.973855 0.017847 0.582966 0.120 Uiso 1 1 calc R U . . .
H10E H 0.934899 -0.029417 0.627706 0.120 Uiso 1 1 calc R U . . .
H10F H 0.961456 0.024983 0.654623 0.120 Uiso 1 1 calc R U . . .
C106 C 0.7454(3) 0.2683(2) 0.5067(2) 0.0561(11) Uani 1 1 d . . . . .
H106 H 0.706631 0.245913 0.494750 0.067 Uiso 1 1 calc R U . . .
C107 C 0.6864(3) 0.3340(2) 0.5291(2) 0.0674(13) Uani 1 1 d . . . . .
H10G H 0.643336 0.330081 0.565123 0.101 Uiso 1 1 calc R U . . .
H10H H 0.654115 0.356897 0.497296 0.101 Uiso 1 1 calc R U . . .
H10I H 0.723427 0.357576 0.539216 0.101 Uiso 1 1 calc R U . . .
C108 C 0.8150(4) 0.2740(3) 0.4493(2) 0.0852(18) Uani 1 1 d . . . . .
H10J H 0.848041 0.301111 0.458421 0.128 Uiso 1 1 calc R U . . .
H10K H 0.783587 0.292957 0.415936 0.128 Uiso 1 1 calc R U . . .
H10L H 0.856880 0.231651 0.437547 0.128 Uiso 1 1 calc R U . . .
C109 C 0.5249(3) 0.1198(2) 0.5425(2) 0.0512(11) Uani 1 1 d . . . . .
C110 C 0.4869(3) 0.0869(2) 0.5890(2) 0.0527(11) Uani 1 1 d . . . . .
C111 C 0.3957(3) 0.0952(3) 0.5944(2) 0.0664(13) Uani 1 1 d . . . . .
H111 H 0.367860 0.073850 0.626002 0.080 Uiso 1 1 calc R U . . .
C112 C 0.3463(4) 0.1333(3) 0.5552(3) 0.0746(15) Uani 1 1 d . . . . .
H112 H 0.284439 0.138515 0.559957 0.090 Uiso 1 1 calc R U . . .
C113 C 0.3851(4) 0.1643(3) 0.5090(3) 0.0720(15) Uani 1 1 d . . . . .
H113 H 0.349634 0.190166 0.481812 0.086 Uiso 1 1 calc R U . . .
C114 C 0.4750(3) 0.1589(2) 0.5010(2) 0.0573(12) Uani 1 1 d . . . . .
C115 C 0.5405(3) 0.0414(2) 0.6309(2) 0.0585(12) Uani 1 1 d . . . . .
H115 H 0.603495 0.041693 0.619386 0.070 Uiso 1 1 calc R U . . .
C116 C 0.5087(4) 0.0606(3) 0.6964(2) 0.0807(16) Uani 1 1 d . . . . .
H11D H 0.514970 0.102117 0.701700 0.121 Uiso 1 1 calc R U . . .
H11E H 0.544583 0.028776 0.721598 0.121 Uiso 1 1 calc R U . . .
H11F H 0.445700 0.063428 0.708471 0.121 Uiso 1 1 calc R U . . .
C117 C 0.5420(4) -0.0265(3) 0.6224(3) 0.0782(16) Uani 1 1 d . . . . .
H11G H 0.481775 -0.029240 0.635821 0.117 Uiso 1 1 calc R U . . .
H11H H 0.583028 -0.055995 0.646310 0.117 Uiso 1 1 calc R U . . .
H11I H 0.562279 -0.037937 0.579505 0.117 Uiso 1 1 calc R U . . .
C118 C 0.5168(4) 0.1952(2) 0.4517(2) 0.0650(13) Uani 1 1 d . . . . .
H118 H 0.581958 0.170619 0.441316 0.078 Uiso 1 1 calc R U . . .
C119 C 0.5086(4) 0.2604(2) 0.4753(2) 0.0747(15) Uani 1 1 d . . . . .
H11J H 0.445634 0.287100 0.482621 0.112 Uiso 1 1 calc R U . . .
H11K H 0.543077 0.281075 0.445092 0.112 Uiso 1 1 calc R U . . .
H11L H 0.531869 0.254758 0.513088 0.112 Uiso 1 1 calc R U . . .
C120 C 0.4780(5) 0.2027(3) 0.3936(3) 0.095(2) Uani 1 1 d . . . . .
H12D H 0.477735 0.161203 0.381837 0.142 Uiso 1 1 calc R U . . .
H12E H 0.514686 0.219298 0.361168 0.142 Uiso 1 1 calc R U . . .
H12F H 0.416670 0.232371 0.400725 0.142 Uiso 1 1 calc R U . . .
C1S C 0.1592(4) 0.2000(3) 0.4372(3) 0.0851(17) Uani 1 1 d . . . . .
C2S C 0.2198(4) 0.1423(3) 0.4199(3) 0.0924(19) Uani 1 1 d . . . . .
H2S H 0.275091 0.140816 0.394811 0.111 Uiso 1 1 calc R U . . .
C3S C 0.2046(5) 0.0875(4) 0.4368(4) 0.111(2) Uani 1 1 d . . . . .
H3S H 0.248562 0.048391 0.422755 0.133 Uiso 1 1 calc R U . . .
C4S C 0.1255(6) 0.0867(4) 0.4746(4) 0.118(3) Uani 1 1 d . . . . .
H4S H 0.116224 0.047682 0.488363 0.141 Uiso 1 1 calc R U . . .
C5S C 0.0629(6) 0.1427(4) 0.4910(4) 0.128(3) Uani 1 1 d . . . . .
H5S H 0.007498 0.143836 0.515676 0.153 Uiso 1 1 calc R U . . .
C6S C 0.0792(5) 0.1989(3) 0.4720(3) 0.109(2) Uani 1 1 d . . . . .
H6S H 0.033615 0.238167 0.483250 0.130 Uiso 1 1 calc R U . . .
C7S C 0.1777(6) 0.2595(3) 0.4187(4) 0.132(3) Uani 1 1 d . . . . .
H7SA H 0.189248 0.277727 0.453448 0.198 Uiso 1 1 calc R U . . .
H7SB H 0.126038 0.289719 0.404128 0.198 Uiso 1 1 calc R U . . .
H7SC H 0.230300 0.250768 0.386321 0.198 Uiso 1 1 calc R U . . .
C11S C 0.0184(7) 0.7862(5) 0.7164(5) 0.144(3) Uani 1 1 d . . . . .
C12S C 0.0743(8) 0.7662(5) 0.7560(4) 0.148(4) Uani 1 1 d . . . . .
H12S H 0.091014 0.796630 0.774217 0.178 Uiso 1 1 calc R U . . .
C13S C 0.1079(8) 0.7036(6) 0.7711(5) 0.163(4) Uani 1 1 d . . . . .
H13S H 0.147869 0.690889 0.798983 0.195 Uiso 1 1 calc R U . . .
C14S C 0.0842(6) 0.6604(5) 0.7465(5) 0.138(3) Uani 1 1 d . . . . .
H14S H 0.103781 0.617411 0.759772 0.166 Uiso 1 1 calc R U . . .
C15S C 0.0357(7) 0.6753(5) 0.7052(5) 0.152(4) Uani 1 1 d . . . . .
H15S H 0.024269 0.642650 0.686337 0.182 Uiso 1 1 calc R U . . .
C16S C -0.0021(6) 0.7414(6) 0.6868(5) 0.155(3) Uani 1 1 d . . . . .
H16S H -0.038368 0.753098 0.656557 0.186 Uiso 1 1 calc R U . . .
C17S C -0.0160(10) 0.8532(6) 0.6993(7) 0.265(8) Uani 1 1 d . . . . .
H17D H 0.003992 0.878926 0.723452 0.398 Uiso 1 1 calc R U . . .
H17E H -0.081464 0.867196 0.706628 0.398 Uiso 1 1 calc R U . . .
H17F H 0.006500 0.858462 0.656247 0.398 Uiso 1 1 calc R U . . .


_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
In1 C4 2.154(4) . ?
In1 In4 2.9611(5) . ?
In1 In3 2.9854(5) . ?
In1 In2 3.0082(6) . ?
In2 C10 2.151(4) . ?
In2 In3 2.9565(5) . ?
In2 In4 2.9569(5) . ?
In3 C16 2.147(4) . ?
In3 In4 3.0228(6) . ?
In4 C22 2.148(4) . ?
N1 C1 1.389(5) . ?
N1 C2 1.427(5) . ?
N1 C25 1.430(5) . ?
N2 C1 1.398(5) . ?
N2 C3 1.409(5) . ?
N2 C37 1.436(5) . ?
N3 C7 1.398(5) . ?
N3 C8 1.420(5) . ?
N3 C49 1.435(5) . ?
N4 C7 1.405(5) . ?
N4 C9 1.412(5) . ?
N4 C61 1.432(5) . ?
N5 C13 1.403(5) . ?
N5 C14 1.421(5) . ?
N5 C73 1.429(5) . ?
N6 C13 1.407(5) . ?
N6 C15 1.408(5) . ?
N6 C85 1.427(6) . ?
N7 C19 1.396(5) . ?
N7 C20 1.403(5) . ?
N7 C97 1.434(5) . ?
N8 C21 1.403(5) . ?
N8 C19 1.404(5) . ?
N8 C109 1.440(5) . ?
C1 C4 1.356(5) . ?
C2 C3 1.348(6) . ?
C2 C5 1.469(6) . ?
C3 C6 1.489(6) . ?
C7 C10 1.349(5) . ?
C8 C9 1.343(6) . ?
C8 C11 1.469(6) . ?
C9 C12 1.478(6) . ?
C13 C16 1.359(6) . ?
C14 C15 1.349(6) . ?
C14 C17 1.495(7) . ?
C15 C18 1.476(6) . ?
C19 C22 1.352(5) . ?
C20 C21 1.354(6) . ?
C20 C23 1.482(6) . ?
C21 C24 1.496(6) . ?
C25 C26 1.393(6) . ?
C25 C30 1.409(6) . ?
C26 C27 1.384(6) . ?
C26 C31 1.522(6) . ?
C27 C28 1.373(6) . ?
C28 C29 1.385(6) . ?
C29 C30 1.383(6) . ?
C30 C34 1.525(6) . ?
C31 C33 1.523(7) . ?
C31 C32 1.527(7) . ?
C34 C36 1.522(6) . ?
C34 C35 1.536(6) . ?
C37 C38 1.392(7) . ?
C37 C42 1.402(7) . ?
C38 C39 1.402(7) . ?
C38 C43 1.508(8) . ?
C39 C40 1.369(10) . ?
C40 C41 1.353(9) . ?
C41 C42 1.406(7) . ?
C42 C57 1.490(8) . ?
C43 C44 1.506(9) . ?
C43 C45 1.549(7) . ?
C46 C55 1.513(8) . ?
C47 C57 1.535(8) . ?
C48 C57 1.517(9) . ?
C49 C50 1.394(6) . ?
C49 C54 1.396(6) . ?
C50 C51 1.391(6) . ?
C50 C55 1.526(6) . ?
C51 C52 1.356(7) . ?
C52 C53 1.371(7) . ?
C53 C54 1.398(6) . ?
C54 C58 1.508(6) . ?
C55 C56 1.526(8) . ?
C58 C59 1.519(6) . ?
C58 C60 1.528(7) . ?
C61 C62 1.397(6) . ?
C61 C66 1.404(6) . ?
C62 C63 1.396(6) . ?
C62 C67 1.511(6) . ?
C63 C64 1.386(6) . ?
C64 C65 1.365(7) . ?
C65 C66 1.414(6) . ?
C66 C70 1.499(7) . ?
C67 C69 1.530(6) . ?
C67 C68 1.532(6) . ?
C70 C72 1.525(8) . ?
C70 C71 1.530(7) . ?
C73 C78 1.391(6) . ?
C73 C74 1.418(6) . ?
C74 C75 1.394(6) . ?
C74 C79 1.506(7) . ?
C75 C76 1.380(7) . ?
C76 C77 1.362(7) . ?
C77 C78 1.390(7) . ?
C78 C82 1.513(7) . ?
C79 C80 1.504(8) . ?
C79 C81 1.510(9) . ?
C82 C83 1.515(7) . ?
C82 C84 1.542(7) . ?
C85 C90 1.403(7) . ?
C85 C86 1.416(7) . ?
C86 C87 1.383(8) . ?
C86 C91 1.511(7) . ?
C87 C88 1.351(9) . ?
C88 C89 1.389(8) . ?
C89 C90 1.400(7) . ?
C90 C94 1.509(7) . ?
C91 C92 1.531(7) . ?
C91 C93 1.539(7) . ?
C94 C95 1.498(8) . ?
C94 C96 1.530(8) . ?
C97 C98 1.395(6) . ?
C97 C102 1.397(6) . ?
C98 C99 1.400(6) . ?
C98 C103 1.516(6) . ?
C99 C100 1.384(6) . ?
C100 C101 1.377(6) . ?
C101 C102 1.399(6) . ?
C102 C106 1.503(6) . ?
C103 C104 1.519(6) . ?
C103 C105 1.529(7) . ?
C106 C107 1.516(7) . ?
C106 C108 1.568(7) . ?
C109 C110 1.398(6) . ?
C109 C114 1.413(6) . ?
C110 C111 1.401(6) . ?
C110 C115 1.506(7) . ?
C111 C112 1.363(7) . ?
C112 C113 1.374(8) . ?
C113 C114 1.389(7) . ?
C114 C118 1.513(7) . ?
C115 C116 1.508(7) . ?
C115 C117 1.528(7) . ?
C118 C120 1.533(7) . ?
C118 C119 1.535(7) . ?
C1S C2S 1.361(8) . ?
C1S C6S 1.379(9) . ?
C1S C7S 1.467(9) . ?
C2S C3S 1.337(9) . ?
C3S C4S 1.395(10) . ?
C4S C5S 1.341(10) . ?
C5S C6S 1.385(10) . ?
C11S C12S 1.342(13) . ?
C11S C16S 1.394(13) . ?
C11S C17S 1.462(13) . ?
C12S C13S 1.362(12) . ?
C13S C14S 1.332(12) . ?
C14S C15S 1.286(12) . ?
C15S C16S 1.459(13) . ?

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
C4 In1 In4 159.37(12) . . ?
C4 In1 In3 124.90(11) . . ?
In4 In1 In3 61.104(13) . . ?
C4 In1 In2 141.24(12) . . ?
In4 In1 In2 59.380(12) . . ?
In3 In1 In2 59.112(13) . . ?
C10 In2 In3 157.60(11) . . ?
C10 In2 In4 121.81(11) . . ?
In3 In2 In4 61.483(14) . . ?
C10 In2 In1 142.18(11) . . ?
In3 In2 In1 60.059(10) . . ?
In4 In2 In1 59.516(10) . . ?
C16 In3 In2 123.21(12) . . ?
C16 In3 In1 160.12(12) . . ?
In2 In3 In1 60.830(13) . . ?
C16 In3 In4 140.80(12) . . ?
In2 In3 In4 59.264(11) . . ?
In1 In3 In4 59.051(10) . . ?
C22 In4 In2 159.72(11) . . ?
C22 In4 In1 123.25(11) . . ?
In2 In4 In1 61.104(14) . . ?
C22 In4 In3 141.01(11) . . ?
In2 In4 In3 59.252(10) . . ?
In1 In4 In3 59.845(12) . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C25 123.6(3) . . ?
C2 N1 C25 124.5(3) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C37 124.0(3) . . ?
C3 N2 C37 125.0(3) . . ?
C7 N3 C8 111.0(3) . . ?
C7 N3 C49 123.1(3) . . ?
C8 N3 C49 125.8(3) . . ?
C7 N4 C9 110.9(3) . . ?
C7 N4 C61 122.0(3) . . ?
C9 N4 C61 126.8(3) . . ?
C13 N5 C14 110.0(3) . . ?
C13 N5 C73 123.4(3) . . ?
C14 N5 C73 125.8(4) . . ?
C13 N6 C15 110.7(4) . . ?
C13 N6 C85 123.5(3) . . ?
C15 N6 C85 125.6(3) . . ?
C19 N7 C20 111.1(3) . . ?
C19 N7 C97 121.6(3) . . ?
C20 N7 C97 126.5(3) . . ?
C21 N8 C19 111.0(3) . . ?
C21 N8 C109 125.1(3) . . ?
C19 N8 C109 122.4(3) . . ?
C4 C1 N1 128.8(3) . . ?
C4 C1 N2 127.7(4) . . ?
N1 C1 N2 103.4(3) . . ?
C3 C2 N1 106.6(4) . . ?
C3 C2 C5 132.3(4) . . ?
N1 C2 C5 121.1(4) . . ?
C2 C3 N2 107.9(4) . . ?
C2 C3 C6 130.9(4) . . ?
N2 C3 C6 121.2(4) . . ?
C1 C4 In1 134.7(3) . . ?
C10 C7 N3 128.9(3) . . ?
C10 C7 N4 128.1(3) . . ?
N3 C7 N4 103.0(3) . . ?
C9 C8 N3 107.3(3) . . ?
C9 C8 C11 130.8(4) . . ?
N3 C8 C11 121.9(4) . . ?
C8 C9 N4 107.7(3) . . ?
C8 C9 C12 130.7(4) . . ?
N4 C9 C12 121.6(4) . . ?
C7 C10 In2 134.9(3) . . ?
C16 C13 N5 127.3(4) . . ?
C16 C13 N6 128.9(4) . . ?
N5 C13 N6 103.8(3) . . ?
C15 C14 N5 107.8(4) . . ?
C15 C14 C17 131.3(4) . . ?
N5 C14 C17 120.8(4) . . ?
C14 C15 N6 107.7(4) . . ?
C14 C15 C18 131.0(4) . . ?
N6 C15 C18 121.2(4) . . ?
C13 C16 In3 134.2(3) . . ?
C22 C19 N7 128.8(4) . . ?
C22 C19 N8 128.1(4) . . ?
N7 C19 N8 103.1(3) . . ?
C21 C20 N7 107.5(4) . . ?
C21 C20 C23 131.4(4) . . ?
N7 C20 C23 121.1(4) . . ?
C20 C21 N8 107.2(4) . . ?
C20 C21 C24 131.0(4) . . ?
N8 C21 C24 121.6(4) . . ?
C19 C22 In4 134.4(3) . . ?
C26 C25 C30 121.8(4) . . ?
C26 C25 N1 119.7(4) . . ?
C30 C25 N1 118.5(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C31 120.8(4) . . ?
C25 C26 C31 121.1(4) . . ?
C28 C27 C26 120.9(4) . . ?
C27 C28 C29 120.9(4) . . ?
C30 C29 C28 120.2(4) . . ?
C29 C30 C25 118.2(4) . . ?
C29 C30 C34 120.2(4) . . ?
C25 C30 C34 121.7(4) . . ?
C26 C31 C33 109.5(4) . . ?
C26 C31 C32 114.2(4) . . ?
C33 C31 C32 109.0(4) . . ?
C36 C34 C30 113.6(4) . . ?
C36 C34 C35 109.5(4) . . ?
C30 C34 C35 110.5(4) . . ?
C38 C37 C42 122.8(4) . . ?
C38 C37 N2 119.0(4) . . ?
C42 C37 N2 118.3(5) . . ?
C37 C38 C39 116.4(5) . . ?
C37 C38 C43 122.7(4) . . ?
C39 C38 C43 120.8(6) . . ?
C40 C39 C38 121.6(6) . . ?
C41 C40 C39 121.3(5) . . ?
C40 C41 C42 120.4(6) . . ?
C37 C42 C41 117.5(5) . . ?
C37 C42 C57 121.4(4) . . ?
C41 C42 C57 121.0(5) . . ?
C44 C43 C38 111.9(5) . . ?
C44 C43 C45 112.7(6) . . ?
C38 C43 C45 112.6(5) . . ?
C50 C49 C54 122.8(4) . . ?
C50 C49 N3 119.0(4) . . ?
C54 C49 N3 118.2(4) . . ?
C51 C50 C49 117.7(4) . . ?
C51 C50 C55 121.4(4) . . ?
C49 C50 C55 120.9(4) . . ?
C52 C51 C50 120.5(5) . . ?
C51 C52 C53 121.5(4) . . ?
C52 C53 C54 120.9(4) . . ?
C49 C54 C53 116.7(4) . . ?
C49 C54 C58 121.6(4) . . ?
C53 C54 C58 121.7(4) . . ?
C46 C55 C56 110.9(5) . . ?
C46 C55 C50 110.9(5) . . ?
C56 C55 C50 113.2(4) . . ?
C42 C57 C48 111.2(6) . . ?
C42 C57 C47 115.3(5) . . ?
C48 C57 C47 108.0(6) . . ?
C54 C58 C59 110.9(4) . . ?
C54 C58 C60 113.7(4) . . ?
C59 C58 C60 110.6(4) . . ?
C62 C61 C66 123.6(4) . . ?
C62 C61 N4 118.7(4) . . ?
C66 C61 N4 117.6(4) . . ?
C63 C62 C61 116.8(4) . . ?
C63 C62 C67 121.0(4) . . ?
C61 C62 C67 122.1(4) . . ?
C64 C63 C62 121.3(4) . . ?
C65 C64 C63 120.6(4) . . ?
C64 C65 C66 121.4(4) . . ?
C61 C66 C65 116.2(4) . . ?
C61 C66 C70 122.0(4) . . ?
C65 C66 C70 121.8(4) . . ?
C62 C67 C69 112.7(4) . . ?
C62 C67 C68 110.3(4) . . ?
C69 C67 C68 111.1(4) . . ?
C66 C70 C72 109.9(5) . . ?
C66 C70 C71 113.1(4) . . ?
C72 C70 C71 110.7(5) . . ?
C78 C73 C74 122.7(4) . . ?
C78 C73 N5 119.0(4) . . ?
C74 C73 N5 118.3(4) . . ?
C75 C74 C73 116.2(4) . . ?
C75 C74 C79 122.2(5) . . ?
C73 C74 C79 121.7(4) . . ?
C76 C75 C74 121.8(5) . . ?
C77 C76 C75 120.0(5) . . ?
C76 C77 C78 121.8(5) . . ?
C77 C78 C73 117.4(5) . . ?
C77 C78 C82 120.6(5) . . ?
C73 C78 C82 122.0(4) . . ?
C80 C79 C74 114.6(5) . . ?
C80 C79 C81 110.1(5) . . ?
C74 C79 C81 111.8(6) . . ?
C78 C82 C83 111.9(4) . . ?
C78 C82 C84 111.6(4) . . ?
C83 C82 C84 111.1(5) . . ?
C90 C85 C86 122.0(5) . . ?
C90 C85 N6 118.8(4) . . ?
C86 C85 N6 119.3(5) . . ?
C87 C86 C85 117.0(5) . . ?
C87 C86 C91 122.3(5) . . ?
C85 C86 C91 120.6(5) . . ?
C88 C87 C86 122.3(6) . . ?
C87 C88 C89 120.8(6) . . ?
C88 C89 C90 120.3(6) . . ?
C89 C90 C85 117.6(5) . . ?
C89 C90 C94 119.4(5) . . ?
C85 C90 C94 123.0(4) . . ?
C86 C91 C92 111.0(4) . . ?
C86 C91 C93 112.7(5) . . ?
C92 C91 C93 109.8(5) . . ?
C95 C94 C90 113.4(5) . . ?
C95 C94 C96 110.0(5) . . ?
C90 C94 C96 110.9(4) . . ?
C98 C97 C102 123.1(4) . . ?
C98 C97 N7 118.3(4) . . ?
C102 C97 N7 118.6(4) . . ?
C97 C98 C99 117.1(4) . . ?
C97 C98 C103 122.2(4) . . ?
C99 C98 C103 120.7(4) . . ?
C100 C99 C98 121.6(4) . . ?
C101 C100 C99 119.3(4) . . ?
C100 C101 C102 122.0(4) . . ?
C97 C102 C101 116.8(4) . . ?
C97 C102 C106 122.8(4) . . ?
C101 C102 C106 120.4(4) . . ?
C98 C103 C104 111.6(4) . . ?
C98 C103 C105 111.8(4) . . ?
C104 C103 C105 110.7(4) . . ?
C102 C106 C107 113.3(4) . . ?
C102 C106 C108 109.3(4) . . ?
C107 C106 C108 109.9(4) . . ?
C110 C109 C114 122.0(4) . . ?
C110 C109 N8 118.9(4) . . ?
C114 C109 N8 119.0(4) . . ?
C109 C110 C111 117.5(4) . . ?
C109 C110 C115 122.8(4) . . ?
C111 C110 C115 119.6(4) . . ?
C112 C111 C110 121.1(5) . . ?
C111 C112 C113 120.6(5) . . ?
C112 C113 C114 121.7(5) . . ?
C113 C114 C109 117.0(5) . . ?
C113 C114 C118 121.7(5) . . ?
C109 C114 C118 121.3(4) . . ?
C110 C115 C116 113.0(4) . . ?
C110 C115 C117 110.9(4) . . ?
C116 C115 C117 110.8(4) . . ?
C114 C118 C120 113.1(5) . . ?
C114 C118 C119 110.2(4) . . ?
C120 C118 C119 110.7(4) . . ?
C2S C1S C6S 115.8(6) . . ?
C2S C1S C7S 121.6(7) . . ?
C6S C1S C7S 122.5(6) . . ?
C3S C2S C1S 122.6(7) . . ?
C2S C3S C4S 121.2(7) . . ?
C5S C4S C3S 117.9(7) . . ?
C4S C5S C6S 119.9(8) . . ?
C1S C6S C5S 122.4(7) . . ?
C12S C11S C16S 119.1(10) . . ?
C12S C11S C17S 122.1(12) . . ?
C16S C11S C17S 118.6(12) . . ?
C11S C12S C13S 122.2(11) . . ?
C14S C13S C12S 119.6(11) . . ?
C15S C14S C13S 121.8(12) . . ?
C14S C15S C16S 121.1(10) . . ?
C11S C16S C15S 115.8(9) . . ?

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
C2 N1 C1 C4 -177.3(5) . . . . ?
C25 N1 C1 C4 -7.0(7) . . . . ?
C2 N1 C1 N2 1.7(5) . . . . ?
C25 N1 C1 N2 172.0(4) . . . . ?
C3 N2 C1 C4 177.3(5) . . . . ?
C37 N2 C1 C4 -6.3(8) . . . . ?
C3 N2 C1 N1 -1.7(5) . . . . ?
C37 N2 C1 N1 174.8(4) . . . . ?
C1 N1 C2 C3 -1.1(5) . . . . ?
C25 N1 C2 C3 -171.3(4) . . . . ?
C1 N1 C2 C5 179.8(4) . . . . ?
C25 N1 C2 C5 9.6(7) . . . . ?
N1 C2 C3 N2 0.0(5) . . . . ?
C5 C2 C3 N2 179.0(5) . . . . ?
N1 C2 C3 C6 177.0(5) . . . . ?
C5 C2 C3 C6 -4.0(10) . . . . ?
C1 N2 C3 C2 1.1(6) . . . . ?
C37 N2 C3 C2 -175.3(5) . . . . ?
C1 N2 C3 C6 -176.3(5) . . . . ?
C37 N2 C3 C6 7.3(8) . . . . ?
N1 C1 C4 In1 4.6(8) . . . . ?
N2 C1 C4 In1 -174.1(4) . . . . ?
In4 In1 C4 C1 -64.8(6) . . . . ?
In3 In1 C4 C1 -165.2(4) . . . . ?
In2 In1 C4 C1 112.3(4) . . . . ?
C8 N3 C7 C10 -178.7(4) . . . . ?
C49 N3 C7 C10 -0.7(7) . . . . ?
C8 N3 C7 N4 2.2(4) . . . . ?
C49 N3 C7 N4 -179.8(4) . . . . ?
C9 N4 C7 C10 179.2(4) . . . . ?
C61 N4 C7 C10 -6.0(7) . . . . ?
C9 N4 C7 N3 -1.7(4) . . . . ?
C61 N4 C7 N3 173.1(4) . . . . ?
C7 N3 C8 C9 -2.0(5) . . . . ?
C49 N3 C8 C9 -179.9(4) . . . . ?
C7 N3 C8 C11 177.4(4) . . . . ?
C49 N3 C8 C11 -0.5(7) . . . . ?
N3 C8 C9 N4 0.8(5) . . . . ?
C11 C8 C9 N4 -178.5(5) . . . . ?
N3 C8 C9 C12 178.9(5) . . . . ?
C11 C8 C9 C12 -0.4(9) . . . . ?
C7 N4 C9 C8 0.5(5) . . . . ?
C61 N4 C9 C8 -173.9(4) . . . . ?
C7 N4 C9 C12 -177.7(4) . . . . ?
C61 N4 C9 C12 7.8(7) . . . . ?
N3 C7 C10 In2 6.2(7) . . . . ?
N4 C7 C10 In2 -174.9(3) . . . . ?
In3 In2 C10 C7 -79.1(6) . . . . ?
In4 In2 C10 C7 -170.9(4) . . . . ?
In1 In2 C10 C7 109.2(4) . . . . ?
C14 N5 C13 C16 178.0(4) . . . . ?
C73 N5 C13 C16 7.7(7) . . . . ?
C14 N5 C13 N6 -2.1(5) . . . . ?
C73 N5 C13 N6 -172.4(4) . . . . ?
C15 N6 C13 C16 -178.5(5) . . . . ?
C85 N6 C13 C16 7.2(7) . . . . ?
C15 N6 C13 N5 1.6(5) . . . . ?
C85 N6 C13 N5 -172.8(4) . . . . ?
C13 N5 C14 C15 1.9(5) . . . . ?
C73 N5 C14 C15 171.9(4) . . . . ?
C13 N5 C14 C17 -179.3(4) . . . . ?
C73 N5 C14 C17 -9.3(7) . . . . ?
N5 C14 C15 N6 -0.8(5) . . . . ?
C17 C14 C15 N6 -179.5(5) . . . . ?
N5 C14 C15 C18 -177.1(5) . . . . ?
C17 C14 C15 C18 4.3(10) . . . . ?
C13 N6 C15 C14 -0.5(5) . . . . ?
C85 N6 C15 C14 173.7(4) . . . . ?
C13 N6 C15 C18 176.2(4) . . . . ?
C85 N6 C15 C18 -9.6(7) . . . . ?
N5 C13 C16 In3 -5.0(8) . . . . ?
N6 C13 C16 In3 175.1(3) . . . . ?
In2 In3 C16 C13 161.2(4) . . . . ?
In1 In3 C16 C13 65.7(7) . . . . ?
In4 In3 C16 C13 -118.2(4) . . . . ?
C20 N7 C19 C22 178.8(4) . . . . ?
C97 N7 C19 C22 8.8(6) . . . . ?
C20 N7 C19 N8 -1.3(4) . . . . ?
C97 N7 C19 N8 -171.3(3) . . . . ?
C21 N8 C19 C22 -179.7(4) . . . . ?
C109 N8 C19 C22 13.0(7) . . . . ?
C21 N8 C19 N7 0.3(4) . . . . ?
C109 N8 C19 N7 -166.9(4) . . . . ?
C19 N7 C20 C21 1.9(5) . . . . ?
C97 N7 C20 C21 171.2(4) . . . . ?
C19 N7 C20 C23 -178.5(4) . . . . ?
C97 N7 C20 C23 -9.2(7) . . . . ?
N7 C20 C21 N8 -1.6(5) . . . . ?
C23 C20 C21 N8 178.9(5) . . . . ?
N7 C20 C21 C24 -177.9(5) . . . . ?
C23 C20 C21 C24 2.6(9) . . . . ?
C19 N8 C21 C20 0.8(5) . . . . ?
C109 N8 C21 C20 167.6(4) . . . . ?
C19 N8 C21 C24 177.6(4) . . . . ?
C109 N8 C21 C24 -15.6(7) . . . . ?
N7 C19 C22 In4 -7.8(7) . . . . ?
N8 C19 C22 In4 172.3(3) . . . . ?
In2 In4 C22 C19 72.3(6) . . . . ?
In1 In4 C22 C19 168.5(4) . . . . ?
In3 In4 C22 C19 -109.8(4) . . . . ?
C1 N1 C25 C26 85.3(5) . . . . ?
C2 N1 C25 C26 -105.7(5) . . . . ?
C1 N1 C25 C30 -94.0(5) . . . . ?
C2 N1 C25 C30 75.1(5) . . . . ?
C30 C25 C26 C27 0.9(6) . . . . ?
N1 C25 C26 C27 -178.3(3) . . . . ?
C30 C25 C26 C31 -177.1(4) . . . . ?
N1 C25 C26 C31 3.7(6) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C31 C26 C27 C28 178.9(4) . . . . ?
C26 C27 C28 C29 -2.2(7) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
C28 C29 C30 C25 -0.2(6) . . . . ?
C28 C29 C30 C34 178.2(4) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
N1 C25 C30 C29 178.0(3) . . . . ?
C26 C25 C30 C34 -179.6(4) . . . . ?
N1 C25 C30 C34 -0.4(5) . . . . ?
C27 C26 C31 C33 -77.2(5) . . . . ?
C25 C26 C31 C33 100.8(5) . . . . ?
C27 C26 C31 C32 45.3(6) . . . . ?
C25 C26 C31 C32 -136.7(4) . . . . ?
C29 C30 C34 C36 41.9(6) . . . . ?
C25 C30 C34 C36 -139.8(4) . . . . ?
C29 C30 C34 C35 -81.6(5) . . . . ?
C25 C30 C34 C35 96.7(5) . . . . ?
C1 N2 C37 C38 -103.1(5) . . . . ?
C3 N2 C37 C38 72.8(7) . . . . ?
C1 N2 C37 C42 77.2(6) . . . . ?
C3 N2 C37 C42 -106.9(5) . . . . ?
C42 C37 C38 C39 -0.8(8) . . . . ?
N2 C37 C38 C39 179.6(5) . . . . ?
C42 C37 C38 C43 -178.5(5) . . . . ?
N2 C37 C38 C43 1.9(8) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C43 C38 C39 C40 178.0(6) . . . . ?
C38 C39 C40 C41 0.0(11) . . . . ?
C39 C40 C41 C42 0.3(11) . . . . ?
C38 C37 C42 C41 1.0(8) . . . . ?
N2 C37 C42 C41 -179.4(4) . . . . ?
C38 C37 C42 C57 -176.6(5) . . . . ?
N2 C37 C42 C57 3.0(7) . . . . ?
C40 C41 C42 C37 -0.7(9) . . . . ?
C40 C41 C42 C57 176.9(6) . . . . ?
C37 C38 C43 C44 87.3(7) . . . . ?
C39 C38 C43 C44 -90.3(7) . . . . ?
C37 C38 C43 C45 -144.5(6) . . . . ?
C39 C38 C43 C45 37.9(8) . . . . ?
C7 N3 C49 C50 77.6(5) . . . . ?
C8 N3 C49 C50 -104.7(5) . . . . ?
C7 N3 C49 C54 -100.7(5) . . . . ?
C8 N3 C49 C54 77.0(5) . . . . ?
C54 C49 C50 C51 1.1(6) . . . . ?
N3 C49 C50 C51 -177.2(4) . . . . ?
C54 C49 C50 C55 -176.4(4) . . . . ?
N3 C49 C50 C55 5.3(6) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C55 C50 C51 C52 177.6(4) . . . . ?
C50 C51 C52 C53 -1.1(7) . . . . ?
C51 C52 C53 C54 1.0(7) . . . . ?
C50 C49 C54 C53 -1.1(6) . . . . ?
N3 C49 C54 C53 177.2(4) . . . . ?
C50 C49 C54 C58 -179.4(4) . . . . ?
N3 C49 C54 C58 -1.1(6) . . . . ?
C52 C53 C54 C49 0.1(6) . . . . ?
C52 C53 C54 C58 178.3(4) . . . . ?
C51 C50 C55 C46 -90.6(6) . . . . ?
C49 C50 C55 C46 86.8(6) . . . . ?
C51 C50 C55 C56 34.8(6) . . . . ?
C49 C50 C55 C56 -147.8(4) . . . . ?
C37 C42 C57 C48 93.3(7) . . . . ?
C41 C42 C57 C48 -84.3(7) . . . . ?
C37 C42 C57 C47 -143.3(5) . . . . ?
C41 C42 C57 C47 39.1(8) . . . . ?
C49 C54 C58 C59 92.9(5) . . . . ?
C53 C54 C58 C59 -85.3(5) . . . . ?
C49 C54 C58 C60 -141.8(4) . . . . ?
C53 C54 C58 C60 40.0(6) . . . . ?
C7 N4 C61 C62 -99.3(5) . . . . ?
C9 N4 C61 C62 74.6(5) . . . . ?
C7 N4 C61 C66 79.0(5) . . . . ?
C9 N4 C61 C66 -107.1(5) . . . . ?
C66 C61 C62 C63 -2.9(6) . . . . ?
N4 C61 C62 C63 175.3(4) . . . . ?
C66 C61 C62 C67 -179.5(4) . . . . ?
N4 C61 C62 C67 -1.2(6) . . . . ?
C61 C62 C63 C64 2.5(6) . . . . ?
C67 C62 C63 C64 179.2(4) . . . . ?
C62 C63 C64 C65 -1.2(7) . . . . ?
C63 C64 C65 C66 0.0(7) . . . . ?
C62 C61 C66 C65 1.7(6) . . . . ?
N4 C61 C66 C65 -176.5(4) . . . . ?
C62 C61 C66 C70 -176.8(4) . . . . ?
N4 C61 C66 C70 5.0(6) . . . . ?
C64 C65 C66 C61 -0.2(6) . . . . ?
C64 C65 C66 C70 178.3(4) . . . . ?
C63 C62 C67 C69 41.9(6) . . . . ?
C61 C62 C67 C69 -141.7(4) . . . . ?
C63 C62 C67 C68 -82.9(5) . . . . ?
C61 C62 C67 C68 93.5(5) . . . . ?
C61 C66 C70 C72 95.8(5) . . . . ?
C65 C66 C70 C72 -82.7(6) . . . . ?
C61 C66 C70 C71 -140.0(5) . . . . ?
C65 C66 C70 C71 41.6(6) . . . . ?
C13 N5 C73 C78 92.0(5) . . . . ?
C14 N5 C73 C78 -76.8(6) . . . . ?
C13 N5 C73 C74 -86.2(5) . . . . ?
C14 N5 C73 C74 105.1(5) . . . . ?
C78 C73 C74 C75 -1.3(6) . . . . ?
N5 C73 C74 C75 176.7(4) . . . . ?
C78 C73 C74 C79 178.6(5) . . . . ?
N5 C73 C74 C79 -3.3(7) . . . . ?
C73 C74 C75 C76 -1.4(7) . . . . ?
C79 C74 C75 C76 178.6(5) . . . . ?
C74 C75 C76 C77 3.2(7) . . . . ?
C75 C76 C77 C78 -2.1(7) . . . . ?
C76 C77 C78 C73 -0.6(7) . . . . ?
C76 C77 C78 C82 -179.5(4) . . . . ?
C74 C73 C78 C77 2.4(6) . . . . ?
N5 C73 C78 C77 -175.7(4) . . . . ?
C74 C73 C78 C82 -178.8(4) . . . . ?
N5 C73 C78 C82 3.2(6) . . . . ?
C75 C74 C79 C80 -34.9(7) . . . . ?
C73 C74 C79 C80 145.2(5) . . . . ?
C75 C74 C79 C81 91.3(7) . . . . ?
C73 C74 C79 C81 -88.7(7) . . . . ?
C77 C78 C82 C83 80.3(6) . . . . ?
C73 C78 C82 C83 -98.6(5) . . . . ?
C77 C78 C82 C84 -44.9(6) . . . . ?
C73 C78 C82 C84 136.3(5) . . . . ?
C13 N6 C85 C90 -79.6(6) . . . . ?
C15 N6 C85 C90 106.9(5) . . . . ?
C13 N6 C85 C86 99.6(5) . . . . ?
C15 N6 C85 C86 -73.9(6) . . . . ?
C90 C85 C86 C87 1.5(7) . . . . ?
N6 C85 C86 C87 -177.7(4) . . . . ?
C90 C85 C86 C91 178.9(4) . . . . ?
N6 C85 C86 C91 -0.3(6) . . . . ?
C85 C86 C87 C88 -0.3(8) . . . . ?
C91 C86 C87 C88 -177.6(5) . . . . ?
C86 C87 C88 C89 -1.0(10) . . . . ?
C87 C88 C89 C90 1.1(9) . . . . ?
C88 C89 C90 C85 0.1(8) . . . . ?
C88 C89 C90 C94 -178.1(5) . . . . ?
C86 C85 C90 C89 -1.5(7) . . . . ?
N6 C85 C90 C89 177.8(4) . . . . ?
C86 C85 C90 C94 176.7(4) . . . . ?
N6 C85 C90 C94 -4.0(7) . . . . ?
C87 C86 C91 C92 91.0(6) . . . . ?
C85 C86 C91 C92 -86.3(6) . . . . ?
C87 C86 C91 C93 -32.8(7) . . . . ?
C85 C86 C91 C93 150.0(5) . . . . ?
C89 C90 C94 C95 -55.8(7) . . . . ?
C85 C90 C94 C95 126.0(6) . . . . ?
C89 C90 C94 C96 68.5(7) . . . . ?
C85 C90 C94 C96 -109.7(6) . . . . ?
C19 N7 C97 C98 88.4(5) . . . . ?
C20 N7 C97 C98 -79.9(5) . . . . ?
C19 N7 C97 C102 -89.9(5) . . . . ?
C20 N7 C97 C102 101.8(5) . . . . ?
C102 C97 C98 C99 2.7(6) . . . . ?
N7 C97 C98 C99 -175.6(4) . . . . ?
C102 C97 C98 C103 -175.6(4) . . . . ?
N7 C97 C98 C103 6.1(6) . . . . ?
C97 C98 C99 C100 -0.3(6) . . . . ?
C103 C98 C99 C100 178.0(4) . . . . ?
C98 C99 C100 C101 -2.3(7) . . . . ?
C99 C100 C101 C102 2.7(7) . . . . ?
C98 C97 C102 C101 -2.3(6) . . . . ?
N7 C97 C102 C101 175.9(4) . . . . ?
C98 C97 C102 C106 176.0(4) . . . . ?
N7 C97 C102 C106 -5.7(6) . . . . ?
C100 C101 C102 C97 -0.4(6) . . . . ?
C100 C101 C102 C106 -178.8(4) . . . . ?
C97 C98 C103 C104 -102.0(5) . . . . ?
C99 C98 C103 C104 79.8(5) . . . . ?
C97 C98 C103 C105 133.4(5) . . . . ?
C99 C98 C103 C105 -44.9(6) . . . . ?
C97 C102 C106 C107 127.5(5) . . . . ?
C101 C102 C106 C107 -54.2(6) . . . . ?
C97 C102 C106 C108 -109.6(5) . . . . ?
C101 C102 C106 C108 68.7(5) . . . . ?
C21 N8 C109 C110 111.4(5) . . . . ?
C19 N8 C109 C110 -83.2(5) . . . . ?
C21 N8 C109 C114 -70.1(6) . . . . ?
C19 N8 C109 C114 95.3(5) . . . . ?
C114 C109 C110 C111 -1.8(7) . . . . ?
N8 C109 C110 C111 176.8(4) . . . . ?
C114 C109 C110 C115 175.5(4) . . . . ?
N8 C109 C110 C115 -6.0(6) . . . . ?
C109 C110 C111 C112 0.9(7) . . . . ?
C115 C110 C111 C112 -176.4(5) . . . . ?
C110 C111 C112 C113 0.4(8) . . . . ?
C111 C112 C113 C114 -1.0(8) . . . . ?
C112 C113 C114 C109 0.1(7) . . . . ?
C112 C113 C114 C118 -177.3(5) . . . . ?
C110 C109 C114 C113 1.3(7) . . . . ?
N8 C109 C114 C113 -177.2(4) . . . . ?
C110 C109 C114 C118 178.7(4) . . . . ?
N8 C109 C114 C118 0.2(6) . . . . ?
C109 C110 C115 C116 120.0(5) . . . . ?
C111 C110 C115 C116 -62.8(6) . . . . ?
C109 C110 C115 C117 -115.0(5) . . . . ?
C111 C110 C115 C117 62.2(6) . . . . ?
C113 C114 C118 C120 -35.3(7) . . . . ?
C109 C114 C118 C120 147.4(5) . . . . ?
C113 C114 C118 C119 89.3(6) . . . . ?
C109 C114 C118 C119 -88.0(6) . . . . ?
C6S C1S C2S C3S -2.0(11) . . . . ?
C7S C1S C2S C3S 179.2(8) . . . . ?
C1S C2S C3S C4S -1.4(13) . . . . ?
C2S C3S C4S C5S 3.5(13) . . . . ?
C3S C4S C5S C6S -2.1(14) . . . . ?
C2S C1S C6S C5S 3.4(12) . . . . ?
C7S C1S C6S C5S -177.8(8) . . . . ?
C4S C5S C6S C1S -1.4(14) . . . . ?
C16S C11S C12S C13S -3.9(17) . . . . ?
C17S C11S C12S C13S -178.6(11) . . . . ?
C11S C12S C13S C14S -0.7(18) . . . . ?
C12S C13S C14S C15S 5.4(17) . . . . ?
C13S C14S C15S C16S -5.1(17) . . . . ?
C12S C11S C16S C15S 3.9(15) . . . . ?
C17S C11S C16S C15S 178.8(10) . . . . ?
C14S C15S C16S C11S 0.4(16) . . . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.081




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_riv2225
_database_code_depnum_ccdc_archive 'CCDC 2222867'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 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         'C52 H49 B F15 In N2 O, C5 H12'
_chemical_formula_sum            'C57 H61 B F15 In N2 O'
_chemical_formula_weight         1200.70

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   10.7833(8)
_cell_length_b                   13.3363(10)
_cell_length_c                   21.1279(16)
_cell_angle_alpha                107.7613(11)
_cell_angle_beta                 102.8104(12)
_cell_angle_gamma                91.5239(12)
_cell_volume                     2807.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.238
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_T_max  0.9359
_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      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Short anode X-ray tube fine focus 2kW'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52526
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         28.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14557
_reflns_number_gt                12804
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0411P)²+1.0816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14557
_refine_ls_number_parameters     715
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.048
_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
In1 In 0.51301(2) 0.59612(2) 0.77662(2) 0.02894(4) Uani 1 1 d . . . . .
F52 F 0.31370(11) 0.64633(8) 0.83576(7) 0.0458(3) Uani 1 1 d . . . . .
F53 F 0.12105(13) 0.66313(10) 0.89694(8) 0.0601(4) Uani 1 1 d . . . . .
F54 F 0.00674(14) 0.49012(12) 0.91176(9) 0.0702(4) Uani 1 1 d . . . . .
F55 F 0.08776(12) 0.29555(10) 0.85983(8) 0.0590(4) Uani 1 1 d . . . . .
F56 F 0.27468(11) 0.27604(8) 0.79520(6) 0.0424(3) Uani 1 1 d . . . . .
F62 F 0.21772(12) 0.49847(9) 0.68201(6) 0.0487(3) Uani 1 1 d . . . . .
F63 F 0.08416(14) 0.38706(13) 0.55719(7) 0.0685(4) Uani 1 1 d . . . . .
F64 F 0.13914(16) 0.18734(13) 0.49525(7) 0.0760(5) Uani 1 1 d . . . . .
F65 F 0.33003(17) 0.10252(11) 0.56385(8) 0.0744(4) Uani 1 1 d . . . . .
F66 F 0.45645(12) 0.20790(9) 0.68962(7) 0.0513(3) Uani 1 1 d . . . . .
F72 F 0.63889(11) 0.36979(10) 0.71942(6) 0.0444(3) Uani 1 1 d . . . . .
F73 F 0.84430(12) 0.29763(11) 0.77966(7) 0.0526(3) Uani 1 1 d . . . . .
F74 F 0.86597(11) 0.28129(11) 0.90777(7) 0.0542(3) Uani 1 1 d . . . . .
F75 F 0.67672(12) 0.34331(11) 0.97313(6) 0.0523(3) Uani 1 1 d . . . . .
F76 F 0.47280(11) 0.41395(10) 0.91483(6) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.62085(13) 0.62845(10) 0.89829(6) 0.0379(3) Uani 1 1 d . . . . .
N1 N 0.58380(15) 0.76979(11) 0.68014(7) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.65414(13) 0.90835(10) 0.76981(7) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.61173(15) 0.80249(12) 0.75051(8) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.60949(18) 0.85486(14) 0.65644(9) 0.0353(4) Uani 1 1 d . . . . .
C3 C 0.65199(17) 0.94012(14) 0.71205(9) 0.0323(3) Uani 1 1 d . . . . .
C4 C 0.60128(16) 0.74467(13) 0.79307(8) 0.0300(3) Uani 1 1 d . . . . .
H4 H 0.643103 0.780008 0.839641 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5907(3) 0.84167(19) 0.58237(11) 0.0540(6) Uani 1 1 d . . . . .
H5A H 0.608362 0.910466 0.576701 0.065 Uiso 1 1 calc R U . . .
H5B H 0.502195 0.813198 0.558354 0.065 Uiso 1 1 calc R U . . .
H5C H 0.649046 0.792660 0.563241 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6897(2) 1.05185(15) 0.71916(11) 0.0435(4) Uani 1 1 d . . . . .
H6A H 0.673821 1.060427 0.673690 0.052 Uiso 1 1 calc R U . . .
H6B H 0.780766 1.069999 0.741798 0.052 Uiso 1 1 calc R U . . .
H6C H 0.639305 1.098742 0.746671 0.052 Uiso 1 1 calc R U . . .
C11 C 0.54483(18) 0.66138(14) 0.63980(8) 0.0333(4) Uani 1 1 d . . . . .
C12 C 0.41440(19) 0.63125(15) 0.60739(9) 0.0372(4) Uani 1 1 d . . . . .
C13 C 0.3798(2) 0.52390(17) 0.57019(10) 0.0461(5) Uani 1 1 d . . . . .
H13 H 0.293187 0.500503 0.546442 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4685(2) 0.45195(17) 0.56740(10) 0.0497(5) Uani 1 1 d . . . . .
H14 H 0.441949 0.379286 0.542911 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5960(2) 0.48340(16) 0.59964(10) 0.0452(5) Uani 1 1 d . . . . .
H15 H 0.655881 0.432191 0.596874 0.054 Uiso 1 1 calc R U . . .
C16 C 0.63776(19) 0.58931(15) 0.63614(9) 0.0371(4) Uani 1 1 d . . . . .
C17 C 0.3168(2) 0.71218(17) 0.61162(11) 0.0463(5) Uani 1 1 d . . . . .
H17 H 0.358839 0.778664 0.609841 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1984(3) 0.6769(3) 0.55179(14) 0.0765(8) Uani 1 1 d . . . . .
H18A H 0.139054 0.731628 0.557043 0.092 Uiso 1 1 calc R U . . .
H18B H 0.223961 0.666016 0.508654 0.092 Uiso 1 1 calc R U . . .
H18C H 0.156269 0.610600 0.551318 0.092 Uiso 1 1 calc R U . . .
C19 C 0.2742(2) 0.73945(19) 0.67890(12) 0.0536(5) Uani 1 1 d . . . . .
H19A H 0.211690 0.791528 0.679316 0.064 Uiso 1 1 calc R U . . .
H19B H 0.235087 0.675199 0.682939 0.064 Uiso 1 1 calc R U . . .
H19C H 0.348525 0.769055 0.717501 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7792(2) 0.62547(17) 0.66799(11) 0.0450(5) Uani 1 1 d . . . . .
H20 H 0.785319 0.697270 0.702372 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8473(3) 0.5546(2) 0.70551(18) 0.0794(9) Uani 1 1 d . . . . .
H21A H 0.802746 0.547872 0.739915 0.095 Uiso 1 1 calc R U . . .
H21B H 0.847810 0.484503 0.672730 0.095 Uiso 1 1 calc R U . . .
H21C H 0.935511 0.585613 0.728132 0.095 Uiso 1 1 calc R U . . .
C22 C 0.8467(3) 0.6370(3) 0.61443(16) 0.0919(11) Uani 1 1 d . . . . .
H22A H 0.801633 0.682990 0.590617 0.110 Uiso 1 1 calc R U . . .
H22B H 0.934837 0.668332 0.636727 0.110 Uiso 1 1 calc R U . . .
H22C H 0.847135 0.567222 0.581326 0.110 Uiso 1 1 calc R U . . .
C31 C 0.69621(17) 0.97373(12) 0.84005(8) 0.0306(3) Uani 1 1 d . . . . .
C32 C 0.6041(2) 1.01296(14) 0.87580(10) 0.0388(4) Uani 1 1 d . . . . .
C33 C 0.6480(3) 1.07408(18) 0.94463(12) 0.0595(6) Uani 1 1 d . . . . .
H33 H 0.588119 1.102521 0.970463 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7761(3) 1.0937(2) 0.97546(12) 0.0719(8) Uani 1 1 d . . . . .
H34 H 0.803872 1.135074 1.022362 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8645(3) 1.05406(19) 0.93928(13) 0.0620(7) Uani 1 1 d . . . . .
H35 H 0.952863 1.068594 0.961581 0.074 Uiso 1 1 calc R U . . .
C36 C 0.82747(19) 0.99267(15) 0.87019(11) 0.0414(4) Uani 1 1 d . . . . .
C37 C 0.4631(2) 0.99354(17) 0.84229(12) 0.0478(5) Uani 1 1 d . . . . .
H37 H 0.451904 0.941511 0.795419 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4110(3) 1.0958(2) 0.83384(16) 0.0656(7) Uani 1 1 d . . . . .
H38A H 0.319328 1.081861 0.812004 0.079 Uiso 1 1 calc R U . . .
H38B H 0.424655 1.149776 0.878919 0.079 Uiso 1 1 calc R U . . .
H38C H 0.455788 1.121264 0.805192 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3874(3) 0.9457(2) 0.88070(18) 0.0760(9) Uani 1 1 d . . . . .
H39A H 0.296559 0.934492 0.857134 0.091 Uiso 1 1 calc R U . . .
H39B H 0.418123 0.877763 0.882225 0.091 Uiso 1 1 calc R U . . .
H39C H 0.398788 0.993971 0.927480 0.091 Uiso 1 1 calc R U . . .
C40 C 0.92458(19) 0.94795(18) 0.83011(14) 0.0520(5) Uani 1 1 d . . . . .
H40 H 0.881788 0.929426 0.780339 0.062 Uiso 1 1 calc R U . . .
C41 C 1.0393(3) 1.0279(3) 0.8451(3) 0.1052(14) Uani 1 1 d . . . . .
H41A H 1.099535 0.995715 0.818151 0.126 Uiso 1 1 calc R U . . .
H41B H 1.010551 1.090147 0.832864 0.126 Uiso 1 1 calc R U . . .
H41C H 1.081713 1.049464 0.893986 0.126 Uiso 1 1 calc R U . . .
C42 C 0.9673(3) 0.8468(2) 0.84314(15) 0.0637(7) Uani 1 1 d . . . . .
H42A H 1.030107 0.819358 0.816676 0.076 Uiso 1 1 calc R U . . .
H42B H 1.006252 0.861820 0.892034 0.076 Uiso 1 1 calc R U . . .
H42C H 0.893249 0.793935 0.829094 0.076 Uiso 1 1 calc R U . . .
C51 C 0.30416(15) 0.45922(13) 0.81198(9) 0.0298(3) Uani 1 1 d . . . . .
C52 C 0.25927(17) 0.55545(14) 0.83959(10) 0.0346(4) Uani 1 1 d . . . . .
C53 C 0.16015(19) 0.56727(15) 0.87197(11) 0.0415(4) Uani 1 1 d . . . . .
C54 C 0.10153(19) 0.47988(18) 0.87890(12) 0.0463(5) Uani 1 1 d . . . . .
C55 C 0.14139(18) 0.38182(16) 0.85245(11) 0.0415(4) Uani 1 1 d . . . . .
C56 C 0.23867(16) 0.37381(14) 0.81935(10) 0.0338(4) Uani 1 1 d . . . . .
C61 C 0.34903(17) 0.36239(14) 0.69296(9) 0.0331(4) Uani 1 1 d . . . . .
C62 C 0.24956(18) 0.39979(15) 0.65511(10) 0.0387(4) Uani 1 1 d . . . . .
C63 C 0.1787(2) 0.34365(19) 0.59012(11) 0.0489(5) Uani 1 1 d . . . . .
C64 C 0.2065(2) 0.24390(19) 0.55858(11) 0.0534(6) Uani 1 1 d . . . . .
C65 C 0.3028(2) 0.20134(17) 0.59325(11) 0.0510(5) Uani 1 1 d . . . . .
C66 C 0.36995(19) 0.25949(15) 0.65936(10) 0.0401(4) Uani 1 1 d . . . . .
C71 C 0.53970(16) 0.39053(12) 0.81118(8) 0.0283(3) Uani 1 1 d . . . . .
C72 C 0.64232(17) 0.36099(13) 0.78189(9) 0.0324(3) Uani 1 1 d . . . . .
C73 C 0.75055(17) 0.32476(14) 0.81245(10) 0.0361(4) Uani 1 1 d . . . . .
C74 C 0.76235(17) 0.31668(15) 0.87689(10) 0.0375(4) Uani 1 1 d . . . . .
C75 C 0.66622(17) 0.34731(15) 0.90946(9) 0.0355(4) Uani 1 1 d . . . . .
C76 C 0.55886(16) 0.38352(14) 0.87696(9) 0.0314(3) Uani 1 1 d . . . . .
C81 C 0.5897(2) 0.7007(2) 0.95705(11) 0.0624(7) Uani 1 1 d D . . . .
H81A H 0.563306 0.662282 0.986042 0.075 Uiso 0.530(14) 1 calc R U P A 1
H81B H 0.519385 0.741566 0.942976 0.075 Uiso 0.530(14) 1 calc R U P A 1
H81C H 0.517858 0.668890 0.969079 0.075 Uiso 0.470(14) 1 calc R U P A 2
H81D H 0.565297 0.767103 0.948138 0.075 Uiso 0.470(14) 1 calc R U P A 2
C82A C 0.7111(7) 0.7731(7) 0.9952(5) 0.090(3) Uani 0.530(14) 1 d D . P A 1
H82A H 0.702765 0.843931 0.989672 0.108 Uiso 0.530(14) 1 calc R U P A 1
H82B H 0.729328 0.781230 1.044609 0.108 Uiso 0.530(14) 1 calc R U P A 1
C83A C 0.8090(6) 0.7259(5) 0.9669(4) 0.0571(17) Uani 0.530(14) 1 d D . P A 1
H83A H 0.876051 0.712905 1.003082 0.068 Uiso 0.530(14) 1 calc R U P A 1
H83B H 0.848275 0.774180 0.947646 0.068 Uiso 0.530(14) 1 calc R U P A 1
C82B C 0.7067(7) 0.7215(13) 1.0126(4) 0.087(4) Uani 0.470(14) 1 d D . P A 2
H82C H 0.727774 0.798737 1.035349 0.104 Uiso 0.470(14) 1 calc R U P A 2
H82D H 0.693081 0.689201 1.047294 0.104 Uiso 0.470(14) 1 calc R U P A 2
C83B C 0.8117(9) 0.6765(16) 0.9839(4) 0.121(6) Uani 0.470(14) 1 d D . P A 2
H83C H 0.879668 0.732945 0.990947 0.145 Uiso 0.470(14) 1 calc R U P A 2
H83D H 0.848871 0.624943 1.006032 0.145 Uiso 0.470(14) 1 calc R U P A 2
C84 C 0.7580(2) 0.62548(19) 0.91270(12) 0.0544(6) Uani 1 1 d D . . . .
H84A H 0.790035 0.620017 0.871443 0.065 Uiso 0.530(14) 1 calc R U P A 1
H84B H 0.782592 0.564610 0.928599 0.065 Uiso 0.530(14) 1 calc R U P A 1
H84C H 0.778514 0.551112 0.899616 0.065 Uiso 0.470(14) 1 calc R U P A 2
H84D H 0.794962 0.661833 0.885644 0.065 Uiso 0.470(14) 1 calc R U P A 2
B1 B 0.41774(18) 0.43546(14) 0.77111(10) 0.0283(4) Uani 1 1 d . . . . .
C1S C 0.2894(5) 0.8339(4) 0.4449(3) 0.1398(18) Uani 1 1 d D . . . .
H1SA H 0.331746 0.768921 0.440879 0.210 Uiso 1 1 calc R U . . .
H1SB H 0.341032 0.884805 0.433771 0.210 Uiso 1 1 calc R U . . .
H1SC H 0.280178 0.864528 0.491874 0.210 Uiso 1 1 calc R U . . .
C2S C 0.1606(5) 0.8089(4) 0.3965(2) 0.1239(16) Uani 1 1 d D . . . .
H2SA H 0.109576 0.756325 0.407324 0.149 Uiso 1 1 calc R U . . .
H2SB H 0.170425 0.776600 0.349225 0.149 Uiso 1 1 calc R U . . .
C3S C 0.0878(5) 0.9076(4) 0.3998(2) 0.1195(15) Uani 1 1 d D . . . .
H3SA H 0.066329 0.933337 0.444885 0.143 Uiso 1 1 calc R U . . .
H3SB H 0.144525 0.964309 0.396320 0.143 Uiso 1 1 calc R U . . .
C4S C -0.0270(5) 0.8880(5) 0.3469(3) 0.153(2) Uani 1 1 d D . . . .
H4SA H -0.084042 0.831515 0.350382 0.183 Uiso 1 1 calc R U . . .
H4SB H -0.005812 0.862626 0.301807 0.183 Uiso 1 1 calc R U . . .
C5S C -0.1001(6) 0.9906(5) 0.3515(3) 0.171(3) Uani 1 1 d D . . . .
H5SA H -0.177981 0.973702 0.314456 0.257 Uiso 1 1 calc R U . . .
H5SB H -0.122833 1.015239 0.395775 0.257 Uiso 1 1 calc R U . . .
H5SC H -0.044618 1.046344 0.347210 0.257 Uiso 1 1 calc R U . . .


_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
In1 C4 2.0699(16) . ?
In1 B1 2.3103(18) . ?
In1 O1 2.4734(12) . ?
F52 C52 1.365(2) . ?
F53 C53 1.344(2) . ?
F54 C54 1.345(2) . ?
F55 C55 1.340(2) . ?
F56 C56 1.349(2) . ?
F62 C62 1.352(2) . ?
F63 C63 1.350(3) . ?
F64 C64 1.346(2) . ?
F65 C65 1.346(3) . ?
F66 C66 1.338(2) . ?
F72 C72 1.353(2) . ?
F73 C73 1.345(2) . ?
F74 C74 1.338(2) . ?
F75 C75 1.342(2) . ?
F76 C76 1.348(2) . ?
O1 C81 1.434(3) . ?
O1 C84 1.447(3) . ?
N1 C1 1.375(2) . ?
N1 C2 1.416(2) . ?
N1 C11 1.432(2) . ?
N2 C1 1.379(2) . ?
N2 C3 1.405(2) . ?
N2 C31 1.435(2) . ?
C1 C4 1.371(2) . ?
C2 C3 1.342(3) . ?
C2 C5 1.487(3) . ?
C3 C6 1.487(2) . ?
C11 C16 1.405(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.525(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.393(3) . ?
C16 C20 1.523(3) . ?
C17 C18 1.529(3) . ?
C17 C19 1.532(3) . ?
C20 C21 1.516(4) . ?
C20 C22 1.516(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.398(3) . ?
C32 C37 1.507(3) . ?
C33 C34 1.371(4) . ?
C34 C35 1.369(4) . ?
C35 C36 1.398(3) . ?
C36 C40 1.513(3) . ?
C37 C39 1.521(3) . ?
C37 C38 1.534(3) . ?
C40 C42 1.521(3) . ?
C40 C41 1.523(3) . ?
C51 C52 1.387(2) . ?
C51 C56 1.391(2) . ?
C51 B1 1.634(3) . ?
C52 C53 1.379(3) . ?
C53 C54 1.373(3) . ?
C54 C55 1.378(3) . ?
C55 C56 1.374(3) . ?
C61 C62 1.389(3) . ?
C61 C66 1.390(3) . ?
C61 B1 1.632(3) . ?
C62 C63 1.381(3) . ?
C63 C64 1.368(3) . ?
C64 C65 1.373(4) . ?
C65 C66 1.392(3) . ?
C71 C76 1.392(2) . ?
C71 C72 1.393(2) . ?
C71 B1 1.632(2) . ?
C72 C73 1.378(3) . ?
C73 C74 1.377(3) . ?
C74 C75 1.372(3) . ?
C75 C76 1.387(2) . ?
C81 C82B 1.475(7) . ?
C81 C82A 1.512(8) . ?
C82A C83A 1.398(8) . ?
C83A C84 1.468(6) . ?
C82B C83B 1.458(9) . ?
C83B C84 1.425(7) . ?
C1S C2S 1.492(6) . ?
C2S C3S 1.542(6) . ?
C3S C4S 1.429(6) . ?
C4S C5S 1.585(7) . ?

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
C4 In1 B1 173.72(6) . . ?
C4 In1 O1 83.82(6) . . ?
B1 In1 O1 90.29(6) . . ?
C81 O1 C84 108.40(16) . . ?
C81 O1 In1 127.17(13) . . ?
C84 O1 In1 115.48(12) . . ?
C1 N1 C2 110.58(14) . . ?
C1 N1 C11 122.01(14) . . ?
C2 N1 C11 127.21(14) . . ?
C1 N2 C3 110.70(13) . . ?
C1 N2 C31 122.99(13) . . ?
C3 N2 C31 126.31(14) . . ?
C4 C1 N1 128.82(15) . . ?
C4 C1 N2 126.80(15) . . ?
N1 C1 N2 104.38(13) . . ?
C3 C2 N1 106.88(15) . . ?
C3 C2 C5 130.86(17) . . ?
N1 C2 C5 122.25(16) . . ?
C2 C3 N2 107.46(15) . . ?
C2 C3 C6 131.36(17) . . ?
N2 C3 C6 121.17(16) . . ?
C1 C4 In1 133.12(12) . . ?
C16 C11 C12 123.00(17) . . ?
C16 C11 N1 118.51(16) . . ?
C12 C11 N1 118.46(17) . . ?
C13 C12 C11 116.61(19) . . ?
C13 C12 C17 121.96(18) . . ?
C11 C12 C17 121.42(17) . . ?
C14 C13 C12 121.3(2) . . ?
C13 C14 C15 121.07(19) . . ?
C14 C15 C16 120.8(2) . . ?
C15 C16 C11 117.26(18) . . ?
C15 C16 C20 120.99(19) . . ?
C11 C16 C20 121.70(16) . . ?
C12 C17 C18 112.9(2) . . ?
C12 C17 C19 112.38(17) . . ?
C18 C17 C19 108.9(2) . . ?
C21 C20 C22 110.4(2) . . ?
C21 C20 C16 113.66(19) . . ?
C22 C20 C16 110.69(19) . . ?
C32 C31 C36 122.96(17) . . ?
C32 C31 N2 118.50(16) . . ?
C36 C31 N2 118.51(17) . . ?
C31 C32 C33 117.1(2) . . ?
C31 C32 C37 122.35(17) . . ?
C33 C32 C37 120.5(2) . . ?
C34 C33 C32 121.1(2) . . ?
C35 C34 C33 120.6(2) . . ?
C34 C35 C36 121.4(2) . . ?
C35 C36 C31 116.8(2) . . ?
C35 C36 C40 121.6(2) . . ?
C31 C36 C40 121.55(18) . . ?
C32 C37 C39 112.4(2) . . ?
C32 C37 C38 110.5(2) . . ?
C39 C37 C38 111.14(19) . . ?
C36 C40 C42 111.0(2) . . ?
C36 C40 C41 112.3(2) . . ?
C42 C40 C41 110.7(2) . . ?
C52 C51 C56 113.53(16) . . ?
C52 C51 B1 128.35(15) . . ?
C56 C51 B1 118.08(15) . . ?
F52 C52 C53 115.72(16) . . ?
F52 C52 C51 120.16(16) . . ?
C53 C52 C51 124.12(17) . . ?
F53 C53 C54 119.89(18) . . ?
F53 C53 C52 120.75(18) . . ?
C54 C53 C52 119.36(18) . . ?
F54 C54 C53 120.25(19) . . ?
F54 C54 C55 120.32(19) . . ?
C53 C54 C55 119.43(18) . . ?
F55 C55 C56 120.29(18) . . ?
F55 C55 C54 120.66(18) . . ?
C56 C55 C54 119.03(18) . . ?
F56 C56 C55 116.43(16) . . ?
F56 C56 C51 119.02(16) . . ?
C55 C56 C51 124.49(17) . . ?
C62 C61 C66 113.07(16) . . ?
C62 C61 B1 119.04(16) . . ?
C66 C61 B1 127.64(16) . . ?
F62 C62 C63 115.75(18) . . ?
F62 C62 C61 119.38(16) . . ?
C63 C62 C61 124.9(2) . . ?
F63 C63 C64 119.93(19) . . ?
F63 C63 C62 120.6(2) . . ?
C64 C63 C62 119.5(2) . . ?
F64 C64 C63 120.8(2) . . ?
F64 C64 C65 120.3(2) . . ?
C63 C64 C65 118.82(19) . . ?
F65 C65 C64 119.91(19) . . ?
F65 C65 C66 120.1(2) . . ?
C64 C65 C66 120.0(2) . . ?
F66 C66 C61 121.54(17) . . ?
F66 C66 C65 114.74(18) . . ?
C61 C66 C65 123.71(19) . . ?
C76 C71 C72 112.85(15) . . ?
C76 C71 B1 126.32(15) . . ?
C72 C71 B1 120.70(15) . . ?
F72 C72 C73 116.34(16) . . ?
F72 C72 C71 118.80(15) . . ?
C73 C72 C71 124.85(17) . . ?
F73 C73 C74 120.13(17) . . ?
F73 C73 C72 120.30(17) . . ?
C74 C73 C72 119.57(17) . . ?
F74 C74 C75 120.44(17) . . ?
F74 C74 C73 120.98(17) . . ?
C75 C74 C73 118.57(16) . . ?
F75 C75 C74 119.95(16) . . ?
F75 C75 C76 119.98(17) . . ?
C74 C75 C76 120.07(17) . . ?
F76 C76 C75 114.54(15) . . ?
F76 C76 C71 121.42(15) . . ?
C75 C76 C71 124.04(16) . . ?
O1 C81 C82B 105.4(4) . . ?
O1 C81 C82A 105.0(4) . . ?
C83A C82A C81 106.6(5) . . ?
C82A C83A C84 110.2(5) . . ?
C83B C82B C81 109.1(5) . . ?
C84 C83B C82B 106.1(6) . . ?
C83B C84 O1 109.3(4) . . ?
O1 C84 C83A 104.5(3) . . ?
C61 B1 C71 116.68(14) . . ?
C61 B1 C51 106.18(14) . . ?
C71 B1 C51 113.11(14) . . ?
C61 B1 In1 112.84(11) . . ?
C71 B1 In1 99.95(10) . . ?
C51 B1 In1 107.87(11) . . ?
C1S C2S C3S 112.5(4) . . ?
C4S C3S C2S 113.1(4) . . ?
C3S C4S C5S 112.2(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
C2 N1 C1 C4 -179.44(18) . . . . ?
C11 N1 C1 C4 -4.3(3) . . . . ?
C2 N1 C1 N2 0.29(19) . . . . ?
C11 N1 C1 N2 175.47(16) . . . . ?
C3 N2 C1 C4 179.85(17) . . . . ?
C31 N2 C1 C4 1.0(3) . . . . ?
C3 N2 C1 N1 0.11(18) . . . . ?
C31 N2 C1 N1 -178.78(15) . . . . ?
C1 N1 C2 C3 -0.6(2) . . . . ?
C11 N1 C2 C3 -175.47(18) . . . . ?
C1 N1 C2 C5 178.66(19) . . . . ?
C11 N1 C2 C5 3.8(3) . . . . ?
N1 C2 C3 N2 0.6(2) . . . . ?
C5 C2 C3 N2 -178.5(2) . . . . ?
N1 C2 C3 C6 -177.8(2) . . . . ?
C5 C2 C3 C6 3.0(4) . . . . ?
C1 N2 C3 C2 -0.5(2) . . . . ?
C31 N2 C3 C2 178.36(17) . . . . ?
C1 N2 C3 C6 178.14(17) . . . . ?
C31 N2 C3 C6 -3.0(3) . . . . ?
N1 C1 C4 In1 -12.8(3) . . . . ?
N2 C1 C4 In1 167.52(13) . . . . ?
C1 N1 C11 C16 -74.9(2) . . . . ?
C2 N1 C11 C16 99.4(2) . . . . ?
C1 N1 C11 C12 103.0(2) . . . . ?
C2 N1 C11 C12 -82.6(2) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
N1 C11 C12 C13 -178.07(16) . . . . ?
C16 C11 C12 C17 -179.01(17) . . . . ?
N1 C11 C12 C17 3.1(3) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C17 C12 C13 C14 -179.39(19) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C14 C15 C16 C20 -176.12(19) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
N1 C11 C16 C15 176.56(16) . . . . ?
C12 C11 C16 C20 176.08(17) . . . . ?
N1 C11 C16 C20 -6.0(3) . . . . ?
C13 C12 C17 C18 -23.3(3) . . . . ?
C11 C12 C17 C18 155.5(2) . . . . ?
C13 C12 C17 C19 100.3(2) . . . . ?
C11 C12 C17 C19 -80.9(2) . . . . ?
C15 C16 C20 C21 -45.1(3) . . . . ?
C11 C16 C20 C21 137.6(2) . . . . ?
C15 C16 C20 C22 79.8(3) . . . . ?
C11 C16 C20 C22 -97.5(3) . . . . ?
C1 N2 C31 C32 -79.7(2) . . . . ?
C3 N2 C31 C32 101.6(2) . . . . ?
C1 N2 C31 C36 98.4(2) . . . . ?
C3 N2 C31 C36 -80.3(2) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
N2 C31 C32 C33 178.36(17) . . . . ?
C36 C31 C32 C37 178.86(17) . . . . ?
N2 C31 C32 C37 -3.1(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C37 C32 C33 C34 -179.0(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C34 C35 C36 C40 -179.5(2) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N2 C31 C36 C35 -178.10(17) . . . . ?
C32 C31 C36 C40 179.34(17) . . . . ?
N2 C31 C36 C40 1.3(3) . . . . ?
C31 C32 C37 C39 126.4(2) . . . . ?
C33 C32 C37 C39 -55.1(3) . . . . ?
C31 C32 C37 C38 -108.8(2) . . . . ?
C33 C32 C37 C38 69.6(3) . . . . ?
C35 C36 C40 C42 81.7(3) . . . . ?
C31 C36 C40 C42 -97.7(2) . . . . ?
C35 C36 C40 C41 -42.7(3) . . . . ?
C31 C36 C40 C41 137.9(2) . . . . ?
C56 C51 C52 F52 -179.53(16) . . . . ?
B1 C51 C52 F52 -1.7(3) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
B1 C51 C52 C53 178.35(17) . . . . ?
F52 C52 C53 F53 0.7(3) . . . . ?
C51 C52 C53 F53 -179.37(18) . . . . ?
F52 C52 C53 C54 -179.00(18) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
F53 C53 C54 F54 -1.3(3) . . . . ?
C52 C53 C54 F54 178.41(19) . . . . ?
F53 C53 C54 C55 179.28(19) . . . . ?
C52 C53 C54 C55 -1.0(3) . . . . ?
F54 C54 C55 F55 -0.9(3) . . . . ?
C53 C54 C55 F55 178.51(19) . . . . ?
F54 C54 C55 C56 -179.79(19) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
F55 C55 C56 F56 0.4(3) . . . . ?
C54 C55 C56 F56 179.27(18) . . . . ?
F55 C55 C56 C51 -176.86(18) . . . . ?
C54 C55 C56 C51 2.0(3) . . . . ?
C52 C51 C56 F56 -179.23(15) . . . . ?
B1 C51 C56 F56 2.7(2) . . . . ?
C52 C51 C56 C55 -2.0(3) . . . . ?
B1 C51 C56 C55 179.90(17) . . . . ?
C66 C61 C62 F62 179.21(17) . . . . ?
B1 C61 C62 F62 4.5(3) . . . . ?
C66 C61 C62 C63 -1.4(3) . . . . ?
B1 C61 C62 C63 -176.13(19) . . . . ?
F62 C62 C63 F63 -0.2(3) . . . . ?
C61 C62 C63 F63 -179.59(19) . . . . ?
F62 C62 C63 C64 178.68(19) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
F63 C63 C64 F64 -1.1(3) . . . . ?
C62 C63 C64 F64 -180.0(2) . . . . ?
F63 C63 C64 C65 -179.8(2) . . . . ?
C62 C63 C64 C65 1.4(3) . . . . ?
F64 C64 C65 F65 0.0(3) . . . . ?
C63 C64 C65 F65 178.6(2) . . . . ?
F64 C64 C65 C66 -178.5(2) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C62 C61 C66 F66 -175.72(18) . . . . ?
B1 C61 C66 F66 -1.5(3) . . . . ?
C62 C61 C66 C65 3.0(3) . . . . ?
B1 C61 C66 C65 177.19(19) . . . . ?
F65 C65 C66 F66 -2.2(3) . . . . ?
C64 C65 C66 F66 176.3(2) . . . . ?
F65 C65 C66 C61 179.0(2) . . . . ?
C64 C65 C66 C61 -2.5(3) . . . . ?
C76 C71 C72 F72 -176.40(15) . . . . ?
B1 C71 C72 F72 -0.3(2) . . . . ?
C76 C71 C72 C73 2.2(3) . . . . ?
B1 C71 C72 C73 178.33(16) . . . . ?
F72 C72 C73 F73 -1.7(3) . . . . ?
C71 C72 C73 F73 179.64(16) . . . . ?
F72 C72 C73 C74 178.14(16) . . . . ?
C71 C72 C73 C74 -0.5(3) . . . . ?
F73 C73 C74 F74 -0.5(3) . . . . ?
C72 C73 C74 F74 179.66(17) . . . . ?
F73 C73 C74 C75 178.54(17) . . . . ?
C72 C73 C74 C75 -1.3(3) . . . . ?
F74 C74 C75 F75 1.0(3) . . . . ?
C73 C74 C75 F75 -178.03(17) . . . . ?
F74 C74 C75 C76 -179.74(17) . . . . ?
C73 C74 C75 C76 1.2(3) . . . . ?
F75 C75 C76 F76 1.0(3) . . . . ?
C74 C75 C76 F76 -178.27(16) . . . . ?
F75 C75 C76 C71 179.94(16) . . . . ?
C74 C75 C76 C71 0.7(3) . . . . ?
C72 C71 C76 F76 176.60(15) . . . . ?
B1 C71 C76 F76 0.7(3) . . . . ?
C72 C71 C76 C75 -2.3(2) . . . . ?
B1 C71 C76 C75 -178.14(16) . . . . ?
C84 O1 C81 C82B -13.1(7) . . . . ?
In1 O1 C81 C82B -158.4(7) . . . . ?
C84 O1 C81 C82A 22.4(6) . . . . ?
In1 O1 C81 C82A -122.9(6) . . . . ?
O1 C81 C82A C83A -13.2(8) . . . . ?
C81 C82A C83A C84 -0.7(8) . . . . ?
O1 C81 C82B C83B 9.6(10) . . . . ?
C81 C82B C83B C84 -2.4(13) . . . . ?
C82B C83B C84 O1 -5.9(13) . . . . ?
C81 O1 C84 C83B 12.2(10) . . . . ?
In1 O1 C84 C83B 162.0(10) . . . . ?
C81 O1 C84 C83A -22.7(4) . . . . ?
In1 O1 C84 C83A 127.0(3) . . . . ?
C82A C83A C84 O1 14.2(6) . . . . ?
C62 C61 B1 C71 -176.26(16) . . . . ?
C66 C61 B1 C71 9.9(3) . . . . ?
C62 C61 B1 C51 56.6(2) . . . . ?
C66 C61 B1 C51 -117.2(2) . . . . ?
C62 C61 B1 In1 -61.33(19) . . . . ?
C66 C61 B1 In1 124.79(18) . . . . ?
C76 C71 B1 C61 -131.33(18) . . . . ?
C72 C71 B1 C61 53.1(2) . . . . ?
C76 C71 B1 C51 -7.7(2) . . . . ?
C72 C71 B1 C51 176.71(15) . . . . ?
C76 C71 B1 In1 106.71(16) . . . . ?
C72 C71 B1 In1 -68.86(16) . . . . ?
C52 C51 B1 C61 -114.71(19) . . . . ?
C56 C51 B1 C61 63.01(19) . . . . ?
C52 C51 B1 C71 116.08(19) . . . . ?
C56 C51 B1 C71 -66.20(19) . . . . ?
C52 C51 B1 In1 6.5(2) . . . . ?
C56 C51 B1 In1 -175.78(13) . . . . ?
C1S C2S C3S C4S 171.2(4) . . . . ?
C2S C3S C4S C5S 179.9(4) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.056



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane/THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_riv2176
_database_code_depnum_ccdc_archive 'CCDC 2222868'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 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         'C36 H53 B N2 O2'
_chemical_formula_sum            'C36 H53 B N2 O2'
_chemical_formula_weight         556.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.2848(3)
_cell_length_b                   15.2957(3)
_cell_length_c                   16.2903(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8769(13)
_cell_angle_gamma                90
_cell_volume                     3308.42(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      72.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_T_max  0.9784
_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      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70416
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         72.276
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6473
_reflns_number_gt                5245
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0595P)²+0.8852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00105(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6473
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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
O1 O 0.72187(8) 0.33120(7) 0.37933(7) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.82574(8) 0.39951(7) 0.29108(7) 0.0412(3) Uani 1 1 d . . . . .
N1 N 0.71291(8) 0.59868(7) 0.23777(7) 0.0266(2) Uani 1 1 d . . . . .
N2 N 0.55486(8) 0.59834(7) 0.27019(7) 0.0263(2) Uani 1 1 d . . . . .
C1 C 0.64262(9) 0.54947(9) 0.27830(8) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.67024(10) 0.67813(9) 0.20934(8) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.57231(10) 0.67778(9) 0.22910(8) 0.0282(3) Uani 1 1 d . . . . .
C4 C 0.65184(10) 0.47130(9) 0.31963(8) 0.0273(3) Uani 1 1 d . . . . .
H4 H 0.593456 0.456511 0.348792 0.033 Uiso 1 1 calc R U . . .
C5 C 0.73080(11) 0.74479(10) 0.16724(10) 0.0367(3) Uani 1 1 d . . . . .
H5A H 0.787427 0.762827 0.203416 0.044 Uiso 1 1 calc R U . . .
H5B H 0.688504 0.795654 0.153872 0.044 Uiso 1 1 calc R U . . .
H5C H 0.756526 0.719992 0.116574 0.044 Uiso 1 1 calc R U . . .
C6 C 0.49126(11) 0.74250(10) 0.21291(9) 0.0356(3) Uani 1 1 d . . . . .
H6A H 0.436556 0.715144 0.180288 0.043 Uiso 1 1 calc R U . . .
H6B H 0.518143 0.792155 0.182566 0.043 Uiso 1 1 calc R U . . .
H6C H 0.465422 0.763048 0.265166 0.043 Uiso 1 1 calc R U . . .
C11 C 0.81889(10) 0.58125(9) 0.23942(8) 0.0270(3) Uani 1 1 d . . . . .
C12 C 0.87582(11) 0.60007(9) 0.31083(9) 0.0318(3) Uani 1 1 d . . . . .
C13 C 0.97844(11) 0.58058(11) 0.31110(10) 0.0377(3) Uani 1 1 d . . . . .
H13 H 1.019183 0.591781 0.358962 0.045 Uiso 1 1 calc R U . . .
C14 C 1.02133(11) 0.54527(11) 0.24274(11) 0.0391(4) Uani 1 1 d . . . . .
H14 H 1.091031 0.531257 0.244433 0.047 Uiso 1 1 calc R U . . .
C15 C 0.96420(11) 0.52996(10) 0.17168(10) 0.0355(3) Uani 1 1 d . . . . .
H15 H 0.995539 0.507090 0.124684 0.043 Uiso 1 1 calc R U . . .
C16 C 0.86121(10) 0.54767(9) 0.16817(9) 0.0293(3) Uani 1 1 d . . . . .
C17 C 0.82972(12) 0.64194(11) 0.38560(9) 0.0384(3) Uani 1 1 d . . . . .
H17 H 0.755214 0.644904 0.375105 0.046 Uiso 1 1 calc R U . . .
C18 C 0.84893(16) 0.58780(13) 0.46312(11) 0.0539(5) Uani 1 1 d . . . . .
H18A H 0.818201 0.616803 0.509738 0.065 Uiso 1 1 calc R U . . .
H18B H 0.819288 0.529577 0.455524 0.065 Uiso 1 1 calc R U . . .
H18C H 0.921650 0.582231 0.473933 0.065 Uiso 1 1 calc R U . . .
C19 C 0.86822(16) 0.73569(12) 0.39799(12) 0.0530(5) Uani 1 1 d . . . . .
H19A H 0.837588 0.761250 0.446362 0.064 Uiso 1 1 calc R U . . .
H19B H 0.941635 0.734964 0.406133 0.064 Uiso 1 1 calc R U . . .
H19C H 0.850047 0.770768 0.349392 0.064 Uiso 1 1 calc R U . . .
C20 C 0.79602(11) 0.52953(10) 0.09149(9) 0.0337(3) Uani 1 1 d . . . . .
H20 H 0.745041 0.577498 0.086535 0.040 Uiso 1 1 calc R U . . .
C21 C 0.73847(14) 0.44361(12) 0.09820(10) 0.0456(4) Uani 1 1 d . . . . .
H21A H 0.697459 0.434143 0.047881 0.055 Uiso 1 1 calc R U . . .
H21B H 0.786365 0.395304 0.105661 0.055 Uiso 1 1 calc R U . . .
H21C H 0.694629 0.446195 0.145363 0.055 Uiso 1 1 calc R U . . .
C22 C 0.85557(14) 0.52982(13) 0.01281(10) 0.0483(4) Uani 1 1 d . . . . .
H22A H 0.809971 0.517835 -0.034359 0.058 Uiso 1 1 calc R U . . .
H22B H 0.887096 0.587164 0.005933 0.058 Uiso 1 1 calc R U . . .
H22C H 0.907838 0.484639 0.016383 0.058 Uiso 1 1 calc R U . . .
C31 C 0.46034(10) 0.57359(9) 0.30334(8) 0.0271(3) Uani 1 1 d . . . . .
C32 C 0.43253(10) 0.61154(9) 0.37776(9) 0.0303(3) Uani 1 1 d . . . . .
C33 C 0.33933(11) 0.58818(11) 0.40854(9) 0.0364(3) Uani 1 1 d . . . . .
H33 H 0.318906 0.612063 0.459191 0.044 Uiso 1 1 calc R U . . .
C34 C 0.27673(11) 0.53086(11) 0.36617(10) 0.0380(3) Uani 1 1 d . . . . .
H34 H 0.212784 0.516928 0.387112 0.046 Uiso 1 1 calc R U . . .
C35 C 0.30616(11) 0.49331(10) 0.29328(10) 0.0349(3) Uani 1 1 d . . . . .
H35 H 0.262361 0.453266 0.265409 0.042 Uiso 1 1 calc R U . . .
C36 C 0.39882(10) 0.51326(9) 0.26015(8) 0.0289(3) Uani 1 1 d . . . . .
C37 C 0.50249(12) 0.67203(10) 0.42667(9) 0.0362(3) Uani 1 1 d . . . . .
H37 H 0.552797 0.695951 0.388231 0.043 Uiso 1 1 calc R U . . .
C38 C 0.56025(15) 0.62023(13) 0.49343(11) 0.0514(4) Uani 1 1 d . . . . .
H38A H 0.605208 0.659675 0.524706 0.062 Uiso 1 1 calc R U . . .
H38B H 0.512419 0.593480 0.530469 0.062 Uiso 1 1 calc R U . . .
H38C H 0.600102 0.574374 0.467838 0.062 Uiso 1 1 calc R U . . .
C39 C 0.44706(15) 0.74949(12) 0.46381(12) 0.0539(5) Uani 1 1 d . . . . .
H39A H 0.495311 0.786391 0.494630 0.065 Uiso 1 1 calc R U . . .
H39B H 0.414336 0.783858 0.419741 0.065 Uiso 1 1 calc R U . . .
H39C H 0.396031 0.727827 0.500863 0.065 Uiso 1 1 calc R U . . .
C40 C 0.43344(11) 0.46934(10) 0.18172(9) 0.0336(3) Uani 1 1 d . . . . .
H40 H 0.502811 0.446154 0.193433 0.040 Uiso 1 1 calc R U . . .
C41 C 0.36726(13) 0.39190(11) 0.15497(11) 0.0438(4) Uani 1 1 d . . . . .
H41A H 0.392973 0.366452 0.104578 0.053 Uiso 1 1 calc R U . . .
H41B H 0.368477 0.347621 0.198473 0.053 Uiso 1 1 calc R U . . .
H41C H 0.297950 0.412019 0.144722 0.053 Uiso 1 1 calc R U . . .
C42 C 0.43985(15) 0.53263(12) 0.10951(10) 0.0480(4) Uani 1 1 d . . . . .
H42A H 0.462320 0.501028 0.061086 0.058 Uiso 1 1 calc R U . . .
H42B H 0.373341 0.558208 0.097550 0.058 Uiso 1 1 calc R U . . .
H42C H 0.487999 0.579241 0.123574 0.058 Uiso 1 1 calc R U . . .
C51 C 0.81596(11) 0.28292(11) 0.38295(10) 0.0399(4) Uani 1 1 d . . . . .
C52 C 0.86554(13) 0.31173(11) 0.30292(11) 0.0433(4) Uani 1 1 d . . . . .
C53 C 0.87428(17) 0.31295(17) 0.46005(13) 0.0698(6) Uani 1 1 d . . . . .
H53A H 0.938571 0.281634 0.464620 0.084 Uiso 1 1 calc R U . . .
H53B H 0.886996 0.375936 0.456643 0.084 Uiso 1 1 calc R U . . .
H53C H 0.834740 0.300583 0.508452 0.084 Uiso 1 1 calc R U . . .
C54 C 0.79413(15) 0.18675(12) 0.38949(15) 0.0591(5) Uani 1 1 d . . . . .
H54A H 0.857642 0.154115 0.391928 0.071 Uiso 1 1 calc R U . . .
H54B H 0.756999 0.175541 0.439409 0.071 Uiso 1 1 calc R U . . .
H54C H 0.753527 0.167908 0.341381 0.071 Uiso 1 1 calc R U . . .
C55 C 0.82854(19) 0.25695(14) 0.22915(13) 0.0649(6) Uani 1 1 d . . . . .
H55A H 0.854022 0.197077 0.235036 0.078 Uiso 1 1 calc R U . . .
H55B H 0.754742 0.256098 0.226754 0.078 Uiso 1 1 calc R U . . .
H55C H 0.853202 0.282658 0.178506 0.078 Uiso 1 1 calc R U . . .
C56 C 0.97859(14) 0.31498(14) 0.30568(17) 0.0704(7) Uani 1 1 d . . . . .
H56A H 1.005488 0.255817 0.313660 0.084 Uiso 1 1 calc R U . . .
H56B H 1.002111 0.338864 0.253881 0.084 Uiso 1 1 calc R U . . .
H56C H 1.001937 0.352372 0.351292 0.084 Uiso 1 1 calc R U . . .
B1 B 0.73461(12) 0.40372(11) 0.32881(10) 0.0290(3) 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
O1 B1 1.3948(19) . ?
O1 C51 1.4513(17) . ?
O2 B1 1.3770(19) . ?
O2 C52 1.4536(18) . ?
N1 C1 1.3838(17) . ?
N1 C2 1.4125(17) . ?
N1 C11 1.4324(17) . ?
N2 C1 1.3875(16) . ?
N2 C3 1.4102(17) . ?
N2 C31 1.4339(16) . ?
C1 C4 1.3757(19) . ?
C2 C3 1.3504(19) . ?
C2 C5 1.4810(19) . ?
C3 C6 1.4798(19) . ?
C4 B1 1.513(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.4035(19) . ?
C12 C13 1.395(2) . ?
C12 C17 1.522(2) . ?
C13 C14 1.378(2) . ?
C14 C15 1.383(2) . ?
C15 C16 1.394(2) . ?
C16 C20 1.522(2) . ?
C17 C18 1.525(2) . ?
C17 C19 1.534(2) . ?
C20 C21 1.526(2) . ?
C20 C22 1.528(2) . ?
C31 C32 1.4045(19) . ?
C31 C36 1.406(2) . ?
C32 C33 1.397(2) . ?
C32 C37 1.519(2) . ?
C33 C34 1.378(2) . ?
C34 C35 1.387(2) . ?
C35 C36 1.394(2) . ?
C36 C40 1.5276(19) . ?
C37 C39 1.530(2) . ?
C37 C38 1.531(2) . ?
C40 C42 1.528(2) . ?
C40 C41 1.530(2) . ?
C51 C54 1.504(2) . ?
C51 C53 1.525(3) . ?
C51 C52 1.544(2) . ?
C52 C56 1.502(2) . ?
C52 C55 1.533(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
B1 O1 C51 107.92(11) . . ?
B1 O2 C52 107.78(12) . . ?
C1 N1 C2 110.77(11) . . ?
C1 N1 C11 124.61(11) . . ?
C2 N1 C11 123.37(11) . . ?
C1 N2 C3 111.02(11) . . ?
C1 N2 C31 124.43(11) . . ?
C3 N2 C31 124.46(11) . . ?
C4 C1 N1 130.97(12) . . ?
C4 C1 N2 125.16(12) . . ?
N1 C1 N2 103.86(11) . . ?
C3 C2 N1 107.33(12) . . ?
C3 C2 C5 130.94(13) . . ?
N1 C2 C5 121.73(12) . . ?
C2 C3 N2 106.92(12) . . ?
C2 C3 C6 130.99(13) . . ?
N2 C3 C6 122.08(12) . . ?
C1 C4 B1 134.02(12) . . ?
C12 C11 C16 122.93(13) . . ?
C12 C11 N1 118.84(12) . . ?
C16 C11 N1 118.21(12) . . ?
C13 C12 C11 117.45(13) . . ?
C13 C12 C17 120.39(14) . . ?
C11 C12 C17 122.15(13) . . ?
C14 C13 C12 120.74(14) . . ?
C13 C14 C15 120.85(14) . . ?
C14 C15 C16 120.81(14) . . ?
C15 C16 C11 117.15(13) . . ?
C15 C16 C20 121.97(13) . . ?
C11 C16 C20 120.86(12) . . ?
C12 C17 C18 111.93(14) . . ?
C12 C17 C19 110.94(13) . . ?
C18 C17 C19 110.66(14) . . ?
C16 C20 C21 111.79(12) . . ?
C16 C20 C22 113.05(13) . . ?
C21 C20 C22 109.69(14) . . ?
C32 C31 C36 122.57(12) . . ?
C32 C31 N2 118.31(12) . . ?
C36 C31 N2 119.12(12) . . ?
C33 C32 C31 117.72(13) . . ?
C33 C32 C37 120.12(13) . . ?
C31 C32 C37 122.07(12) . . ?
C34 C33 C32 120.68(14) . . ?
C33 C34 C35 120.66(14) . . ?
C34 C35 C36 121.20(14) . . ?
C35 C36 C31 117.14(13) . . ?
C35 C36 C40 121.42(13) . . ?
C31 C36 C40 121.41(12) . . ?
C32 C37 C39 112.65(14) . . ?
C32 C37 C38 109.95(13) . . ?
C39 C37 C38 110.87(14) . . ?
C36 C40 C42 113.02(13) . . ?
C36 C40 C41 113.13(13) . . ?
C42 C40 C41 108.49(13) . . ?
O1 C51 C54 109.44(14) . . ?
O1 C51 C53 107.08(14) . . ?
C54 C51 C53 109.29(17) . . ?
O1 C51 C52 102.19(12) . . ?
C54 C51 C52 115.31(15) . . ?
C53 C51 C52 112.97(17) . . ?
O2 C52 C56 109.42(14) . . ?
O2 C52 C55 107.15(14) . . ?
C56 C52 C55 109.65(17) . . ?
O2 C52 C51 102.25(12) . . ?
C56 C52 C51 115.98(16) . . ?
C55 C52 C51 111.79(16) . . ?
O2 B1 O1 110.59(13) . . ?
O2 B1 C4 129.39(13) . . ?
O1 B1 C4 119.98(13) . . ?

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
C2 N1 C1 C4 -175.70(14) . . . . ?
C11 N1 C1 C4 -8.2(2) . . . . ?
C2 N1 C1 N2 3.07(14) . . . . ?
C11 N1 C1 N2 170.60(12) . . . . ?
C3 N2 C1 C4 176.03(13) . . . . ?
C31 N2 C1 C4 -0.7(2) . . . . ?
C3 N2 C1 N1 -2.84(14) . . . . ?
C31 N2 C1 N1 -179.53(12) . . . . ?
C1 N1 C2 C3 -2.24(15) . . . . ?
C11 N1 C2 C3 -169.95(12) . . . . ?
C1 N1 C2 C5 177.10(13) . . . . ?
C11 N1 C2 C5 9.4(2) . . . . ?
N1 C2 C3 N2 0.38(15) . . . . ?
C5 C2 C3 N2 -178.87(14) . . . . ?
N1 C2 C3 C6 -178.34(14) . . . . ?
C5 C2 C3 C6 2.4(3) . . . . ?
C1 N2 C3 C2 1.58(15) . . . . ?
C31 N2 C3 C2 178.27(12) . . . . ?
C1 N2 C3 C6 -179.56(13) . . . . ?
C31 N2 C3 C6 -2.9(2) . . . . ?
N1 C1 C4 B1 -8.9(3) . . . . ?
N2 C1 C4 B1 172.55(14) . . . . ?
C1 N1 C11 C12 -73.58(17) . . . . ?
C2 N1 C11 C12 92.42(16) . . . . ?
C1 N1 C11 C16 107.81(15) . . . . ?
C2 N1 C11 C16 -86.18(16) . . . . ?
C16 C11 C12 C13 -2.8(2) . . . . ?
N1 C11 C12 C13 178.64(13) . . . . ?
C16 C11 C12 C17 175.96(14) . . . . ?
N1 C11 C12 C17 -2.6(2) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
C17 C12 C13 C14 -177.91(15) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C15 C16 C11 -0.1(2) . . . . ?
C14 C15 C16 C20 -178.56(14) . . . . ?
C12 C11 C16 C15 2.4(2) . . . . ?
N1 C11 C16 C15 -179.03(12) . . . . ?
C12 C11 C16 C20 -179.09(13) . . . . ?
N1 C11 C16 C20 -0.54(19) . . . . ?
C13 C12 C17 C18 -56.2(2) . . . . ?
C11 C12 C17 C18 125.01(16) . . . . ?
C13 C12 C17 C19 67.90(19) . . . . ?
C11 C12 C17 C19 -110.84(17) . . . . ?
C15 C16 C20 C21 99.24(17) . . . . ?
C11 C16 C20 C21 -79.18(17) . . . . ?
C15 C16 C20 C22 -25.1(2) . . . . ?
C11 C16 C20 C22 156.46(14) . . . . ?
C1 N2 C31 C32 99.21(16) . . . . ?
C3 N2 C31 C32 -77.04(17) . . . . ?
C1 N2 C31 C36 -81.36(17) . . . . ?
C3 N2 C31 C36 102.38(16) . . . . ?
C36 C31 C32 C33 -0.7(2) . . . . ?
N2 C31 C32 C33 178.74(12) . . . . ?
C36 C31 C32 C37 175.92(13) . . . . ?
N2 C31 C32 C37 -4.7(2) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C37 C32 C33 C34 -177.64(14) . . . . ?
C32 C33 C34 C35 1.8(2) . . . . ?
C33 C34 C35 C36 -1.0(2) . . . . ?
C34 C35 C36 C31 -0.6(2) . . . . ?
C34 C35 C36 C40 177.50(14) . . . . ?
C32 C31 C36 C35 1.5(2) . . . . ?
N2 C31 C36 C35 -177.93(12) . . . . ?
C32 C31 C36 C40 -176.69(13) . . . . ?
N2 C31 C36 C40 3.91(19) . . . . ?
C33 C32 C37 C39 -43.3(2) . . . . ?
C31 C32 C37 C39 140.16(15) . . . . ?
C33 C32 C37 C38 80.87(18) . . . . ?
C31 C32 C37 C38 -95.63(16) . . . . ?
C35 C36 C40 C42 112.85(16) . . . . ?
C31 C36 C40 C42 -69.07(18) . . . . ?
C35 C36 C40 C41 -10.9(2) . . . . ?
C31 C36 C40 C41 167.12(13) . . . . ?
B1 O1 C51 C54 -146.10(15) . . . . ?
B1 O1 C51 C53 95.55(17) . . . . ?
B1 O1 C51 C52 -23.40(16) . . . . ?
B1 O2 C52 C56 -149.84(16) . . . . ?
B1 O2 C52 C55 91.35(16) . . . . ?
B1 O2 C52 C51 -26.34(17) . . . . ?
O1 C51 C52 O2 29.74(16) . . . . ?
C54 C51 C52 O2 148.36(15) . . . . ?
C53 C51 C52 O2 -84.97(17) . . . . ?
O1 C51 C52 C56 148.71(16) . . . . ?
C54 C51 C52 C56 -92.7(2) . . . . ?
C53 C51 C52 C56 34.0(2) . . . . ?
O1 C51 C52 C55 -84.58(16) . . . . ?
C54 C51 C52 C55 34.0(2) . . . . ?
C53 C51 C52 C55 160.71(15) . . . . ?
C52 O2 B1 O1 12.72(17) . . . . ?
C52 O2 B1 C4 -164.88(16) . . . . ?
C51 O1 B1 O2 7.84(17) . . . . ?
C51 O1 B1 C4 -174.29(13) . . . . ?
C1 C4 B1 O2 -5.4(3) . . . . ?
C1 C4 B1 O1 177.17(15) . . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.046



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_riv21c5
_database_code_depnum_ccdc_archive 'CCDC 2222870'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 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         'C56 H78 Li2 N4, C7 H8'
_chemical_formula_sum            'C63 H86 Li2 N4'
_chemical_formula_weight         913.23

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'
Li Li 0.0008 0.0003 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.5691(4)
_cell_length_b                   15.1755(3)
_cell_length_c                   21.1457(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.3497(8)
_cell_angle_gamma                90
_cell_volume                     5721.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9507
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      73.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.214
_exptl_absorpt_coefficient_mu    0.449
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_T_max  0.9790
_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      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119852
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.825
_diffrn_reflns_theta_max         73.865
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5789
_reflns_number_gt                5491
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0520P)²+2.8094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5789
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.008
_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
N1 N 0.79746(4) 0.47894(5) 0.54222(4) 0.02315(17) Uani 1 1 d . . . . .
N2 N 0.87131(4) 0.59012(5) 0.60146(4) 0.02394(18) Uani 1 1 d . . . . .
C1 C 0.80327(5) 0.57233(6) 0.54332(5) 0.02164(19) Uani 1 1 d . . . . .
C2 C 0.85518(5) 0.43977(6) 0.60439(5) 0.0296(2) Uani 1 1 d . . . . .
H2A H 0.873948 0.383737 0.593539 0.036 Uiso 1 1 calc R U . . .
H2B H 0.836186 0.428969 0.640449 0.036 Uiso 1 1 calc R U . . .
C3 C 0.91591(5) 0.51072(6) 0.62719(5) 0.0296(2) Uani 1 1 d . . . . .
H3A H 0.943798 0.512088 0.678306 0.036 Uiso 1 1 calc R U . . .
H3B H 0.951655 0.502036 0.605550 0.036 Uiso 1 1 calc R U . . .
C4 C 0.75739(5) 0.63328(6) 0.50073(5) 0.0263(2) Uani 1 1 d . . . . .
H4 H 0.7127(7) 0.6023(9) 0.4634(7) 0.039(3) Uiso 1 1 d . . . . .
C11 C 0.72481(5) 0.43888(6) 0.51249(5) 0.02329(19) Uani 1 1 d . . . . .
C12 C 0.67268(5) 0.45288(6) 0.54156(5) 0.0275(2) Uani 1 1 d . . . . .
C13 C 0.60213(6) 0.41401(8) 0.50911(6) 0.0365(2) Uani 1 1 d . . . . .
H13 H 0.565685 0.423853 0.527202 0.044 Uiso 1 1 calc R U . . .
C14 C 0.58429(6) 0.36157(8) 0.45123(6) 0.0415(3) Uani 1 1 d . . . . .
H14 H 0.535873 0.335724 0.429884 0.050 Uiso 1 1 calc R U . . .
C15 C 0.63665(6) 0.34642(8) 0.42412(6) 0.0362(2) Uani 1 1 d . . . . .
H15 H 0.624201 0.309102 0.384861 0.043 Uiso 1 1 calc R U . . .
C16 C 0.70754(5) 0.38531(6) 0.45378(5) 0.0266(2) Uani 1 1 d . . . . .
C17 C 0.69089(6) 0.50701(7) 0.60692(5) 0.0323(2) Uani 1 1 d . . . . .
H17 H 0.742005 0.532884 0.620544 0.039 Uiso 1 1 calc R U . . .
C18 C 0.63571(8) 0.58301(8) 0.59510(8) 0.0493(3) Uani 1 1 d . . . . .
H18A H 0.649339 0.616218 0.638353 0.059 Uiso 1 1 calc R U . . .
H18B H 0.637569 0.622096 0.558953 0.059 Uiso 1 1 calc R U . . .
H18C H 0.584841 0.559443 0.580422 0.059 Uiso 1 1 calc R U . . .
C19 C 0.69303(8) 0.44857(9) 0.66676(6) 0.0469(3) Uani 1 1 d . . . . .
H19A H 0.704849 0.484716 0.708355 0.056 Uiso 1 1 calc R U . . .
H19B H 0.644028 0.420483 0.653953 0.056 Uiso 1 1 calc R U . . .
H19C H 0.731578 0.403110 0.676248 0.056 Uiso 1 1 calc R U . . .
C20 C 0.76373(6) 0.37377(7) 0.42184(5) 0.0305(2) Uani 1 1 d . . . . .
H20 H 0.814896 0.379866 0.460249 0.037 Uiso 1 1 calc R U . . .
C21 C 0.75477(9) 0.44756(9) 0.37053(8) 0.0548(4) Uani 1 1 d . . . . .
H21A H 0.791179 0.439668 0.350157 0.066 Uiso 1 1 calc R U . . .
H21B H 0.703847 0.446258 0.333677 0.066 Uiso 1 1 calc R U . . .
H21C H 0.763513 0.504373 0.394621 0.066 Uiso 1 1 calc R U . . .
C22 C 0.76033(8) 0.28370(8) 0.38909(7) 0.0444(3) Uani 1 1 d . . . . .
H22A H 0.766278 0.237662 0.423474 0.053 Uiso 1 1 calc R U . . .
H22B H 0.711792 0.276609 0.349429 0.053 Uiso 1 1 calc R U . . .
H22C H 0.800736 0.278808 0.373284 0.053 Uiso 1 1 calc R U . . .
C31 C 0.90432(5) 0.67514(6) 0.60653(5) 0.0242(2) Uani 1 1 d . . . . .
C32 C 0.89250(5) 0.73744(7) 0.65049(5) 0.0279(2) Uani 1 1 d . . . . .
C33 C 0.92376(6) 0.82124(7) 0.65542(6) 0.0355(2) Uani 1 1 d . . . . .
H33 H 0.917269 0.863694 0.685506 0.043 Uiso 1 1 calc R U . . .
C34 C 0.96400(7) 0.84337(7) 0.61720(6) 0.0403(3) Uani 1 1 d . . . . .
H34 H 0.985381 0.900476 0.621605 0.048 Uiso 1 1 calc R U . . .
C35 C 0.97324(6) 0.78272(7) 0.57259(6) 0.0358(2) Uani 1 1 d . . . . .
H35 H 1.000419 0.798969 0.546119 0.043 Uiso 1 1 calc R U . . .
C36 C 0.94321(5) 0.69776(6) 0.56578(5) 0.0274(2) Uani 1 1 d . . . . .
C37 C 0.84510(6) 0.71313(7) 0.68953(5) 0.0339(2) Uani 1 1 d . . . . .
H37 H 0.805455 0.671445 0.659446 0.041 Uiso 1 1 calc R U . . .
C38 C 0.80514(9) 0.79230(10) 0.70327(8) 0.0559(4) Uani 1 1 d . . . . .
H38A H 0.775503 0.773030 0.728468 0.067 Uiso 1 1 calc R U . . .
H38B H 0.842351 0.835826 0.731169 0.067 Uiso 1 1 calc R U . . .
H38C H 0.771876 0.818903 0.659006 0.067 Uiso 1 1 calc R U . . .
C39 C 0.89152(8) 0.66461(11) 0.75662(7) 0.0562(4) Uani 1 1 d . . . . .
H39A H 0.859695 0.649732 0.780734 0.067 Uiso 1 1 calc R U . . .
H39B H 0.911872 0.610439 0.745896 0.067 Uiso 1 1 calc R U . . .
H39C H 0.932856 0.702409 0.786432 0.067 Uiso 1 1 calc R U . . .
C40 C 0.95324(6) 0.63371(7) 0.51493(6) 0.0327(2) Uani 1 1 d . . . . .
H40 H 0.925866 0.578232 0.515382 0.039 Uiso 1 1 calc R U . . .
C41 C 0.92012(9) 0.66934(9) 0.44069(7) 0.0504(3) Uani 1 1 d . . . . .
H41A H 0.927746 0.626210 0.409706 0.060 Uiso 1 1 calc R U . . .
H41B H 0.866297 0.679911 0.425734 0.060 Uiso 1 1 calc R U . . .
H41C H 0.945085 0.724720 0.439035 0.060 Uiso 1 1 calc R U . . .
C42 C 1.03604(7) 0.61075(10) 0.53845(8) 0.0539(4) Uani 1 1 d . . . . .
H42A H 1.041854 0.569495 0.505351 0.065 Uiso 1 1 calc R U . . .
H42B H 1.064595 0.664566 0.540576 0.065 Uiso 1 1 calc R U . . .
H42C H 1.054843 0.583458 0.584518 0.065 Uiso 1 1 calc R U . . .
Li1 Li 0.68953(10) 0.74234(12) 0.48918(12) 0.0403(4) Uani 1 1 d . . . . .
C1S C 0.5077(8) 0.34946(18) 0.2454(8) 0.0438(17) Uani 0.5 1 d . . P A -1
C2S C 0.4510(3) 0.3303(3) 0.27028(19) 0.0568(10) Uani 0.5 1 d . . P A -1
H2S H 0.425294 0.377451 0.280573 0.068 Uiso 0.5 1 calc R U P A -1
C3S C 0.4335(2) 0.2450(3) 0.27938(16) 0.0632(9) Uani 0.5 1 d . . P A -1
H3S H 0.396457 0.233032 0.296354 0.076 Uiso 0.5 1 calc R U P A -1
C4S C 0.4714(7) 0.1753(8) 0.2632(7) 0.063(2) Uani 0.5 1 d . . P A -1
H4S H 0.461126 0.115633 0.269875 0.076 Uiso 0.5 1 calc R U P A -1
C5S C 0.5237(10) 0.1962(7) 0.2373(9) 0.084(4) Uani 0.5 1 d . . P A -1
H5S H 0.549682 0.150361 0.225901 0.101 Uiso 0.5 1 calc R U P A -1
C6S C 0.5383(2) 0.2811(4) 0.2282(2) 0.0635(10) Uani 0.5 1 d . . P A -1
H6S H 0.572794 0.292383 0.208040 0.076 Uiso 0.5 1 calc R U P A -1
C7S C 0.5220(3) 0.4438(3) 0.2355(2) 0.0910(13) Uani 0.5 1 d . . P A -1
H7SA H 0.475240 0.471508 0.203559 0.109 Uiso 0.5 1 calc R U P A -1
H7SB H 0.559505 0.447640 0.216045 0.109 Uiso 0.5 1 calc R U P A -1
H7SC H 0.540619 0.474212 0.280326 0.109 Uiso 0.5 1 calc R U P A -1


_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
N1 C1 1.4212(11) . ?
N1 C11 1.4315(11) . ?
N1 C2 1.4604(12) . ?
N2 C1 1.4168(12) . ?
N2 C31 1.4269(11) . ?
N2 C3 1.4554(12) . ?
C1 C4 1.3440(13) . ?
C2 C3 1.5269(13) . ?
C4 Li1 2.072(2) . ?
C4 Li1 2.122(2) 7_666 ?
C11 C16 1.4037(13) . ?
C11 C12 1.4073(13) . ?
C12 C13 1.3941(14) . ?
C12 C17 1.5186(14) . ?
C13 C14 1.3786(17) . ?
C14 C15 1.3842(16) . ?
C15 C16 1.3959(14) . ?
C16 C20 1.5195(13) . ?
C17 C18 1.5285(16) . ?
C17 C19 1.5315(15) . ?
C20 C21 1.5183(16) . ?
C20 C22 1.5212(14) . ?
C31 C36 1.4073(13) . ?
C31 C32 1.4103(13) . ?
C31 Li1 2.444(2) 7_666 ?
C32 C33 1.3963(14) . ?
C32 C37 1.5195(14) . ?
C32 Li1 2.736(2) 7_666 ?
C33 C34 1.3826(16) . ?
C34 C35 1.3821(16) . ?
C35 C36 1.3996(14) . ?
C36 C40 1.5209(13) . ?
C36 Li1 2.537(2) 7_666 ?
C37 C39 1.5223(18) . ?
C37 C38 1.5254(16) . ?
C40 C42 1.5265(16) . ?
C40 C41 1.5290(17) . ?
Li1 Li1 2.230(4) 7_666 ?
C1S C6S 1.323(9) . ?
C1S C2S 1.440(7) . ?
C1S C7S 1.490(5) . ?
C2S C3S 1.373(6) . ?
C3S C4S 1.412(14) . ?
C4S C5S 1.382(9) . ?
C5S C6S 1.351(14) . ?

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
C1 N1 C11 119.27(7) . . ?
C1 N1 C2 111.36(7) . . ?
C11 N1 C2 118.81(7) . . ?
C1 N2 C31 118.15(7) . . ?
C1 N2 C3 111.76(7) . . ?
C31 N2 C3 122.51(7) . . ?
C4 C1 N2 125.41(8) . . ?
C4 C1 N1 130.43(8) . . ?
N2 C1 N1 104.15(7) . . ?
N1 C2 C3 102.10(7) . . ?
N2 C3 C2 101.37(7) . . ?
C1 C4 Li1 147.92(10) . . ?
C1 C4 Li1 112.37(9) . 7_666 ?
Li1 C4 Li1 64.21(9) . 7_666 ?
C16 C11 C12 121.34(9) . . ?
C16 C11 N1 117.89(8) . . ?
C12 C11 N1 120.78(8) . . ?
C13 C12 C11 118.05(9) . . ?
C13 C12 C17 119.34(9) . . ?
C11 C12 C17 122.60(9) . . ?
C14 C13 C12 121.21(10) . . ?
C13 C14 C15 120.24(10) . . ?
C14 C15 C16 120.79(10) . . ?
C15 C16 C11 118.34(9) . . ?
C15 C16 C20 121.25(9) . . ?
C11 C16 C20 120.36(8) . . ?
C12 C17 C18 111.99(10) . . ?
C12 C17 C19 110.79(9) . . ?
C18 C17 C19 110.42(9) . . ?
C21 C20 C16 109.95(9) . . ?
C21 C20 C22 111.52(10) . . ?
C16 C20 C22 113.71(9) . . ?
C36 C31 C32 121.15(9) . . ?
C36 C31 N2 121.12(8) . . ?
C32 C31 N2 117.61(8) . . ?
C36 C31 Li1 77.25(7) . 7_666 ?
C32 C31 Li1 86.04(8) . 7_666 ?
N2 C31 Li1 103.82(7) . 7_666 ?
C33 C32 C31 118.28(9) . . ?
C33 C32 C37 121.82(9) . . ?
C31 C32 C37 119.88(9) . . ?
C33 C32 Li1 91.28(8) . 7_666 ?
C31 C32 Li1 63.01(6) . 7_666 ?
C37 C32 Li1 113.32(7) . 7_666 ?
C34 C33 C32 121.02(10) . . ?
C35 C34 C33 120.23(10) . . ?
C34 C35 C36 121.08(10) . . ?
C35 C36 C31 118.15(9) . . ?
C35 C36 C40 119.37(9) . . ?
C31 C36 C40 122.48(9) . . ?
C35 C36 Li1 91.39(8) . 7_666 ?
C31 C36 Li1 69.99(7) . 7_666 ?
C40 C36 Li1 108.14(8) . 7_666 ?
C32 C37 C39 111.13(9) . . ?
C32 C37 C38 112.83(10) . . ?
C39 C37 C38 111.06(11) . . ?
C36 C40 C42 110.16(9) . . ?
C36 C40 C41 112.10(9) . . ?
C42 C40 C41 111.03(10) . . ?
C4 Li1 C4 115.79(9) . 7_666 ?
C4 Li1 Li1 58.98(8) . 7_666 ?
C4 Li1 Li1 56.80(8) 7_666 7_666 ?
C4 Li1 C31 137.15(11) . 7_666 ?
C4 Li1 C31 78.29(7) 7_666 7_666 ?
Li1 Li1 C31 119.22(13) 7_666 7_666 ?
C4 Li1 C36 145.64(10) . 7_666 ?
C4 Li1 C36 95.37(7) 7_666 7_666 ?
Li1 Li1 C36 148.91(14) 7_666 7_666 ?
C31 Li1 C36 32.75(4) 7_666 7_666 ?
C4 Li1 C32 106.20(9) . 7_666 ?
C4 Li1 C32 93.08(8) 7_666 7_666 ?
Li1 Li1 C32 108.09(14) 7_666 7_666 ?
C31 Li1 C32 30.95(4) 7_666 7_666 ?
C36 Li1 C32 55.32(5) 7_666 7_666 ?
C6S C1S C2S 116.6(4) . . ?
C6S C1S C7S 125.6(6) . . ?
C2S C1S C7S 117.6(5) . . ?
C3S C2S C1S 121.0(4) . . ?
C2S C3S C4S 119.1(6) . . ?
C5S C4S C3S 118.2(11) . . ?
C6S C5S C4S 120.8(11) . . ?
C1S C6S C5S 124.2(9) . . ?

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
C31 N2 C1 C4 -16.57(13) . . . . ?
C3 N2 C1 C4 -167.02(9) . . . . ?
C31 N2 C1 N1 163.14(7) . . . . ?
C3 N2 C1 N1 12.69(10) . . . . ?
C11 N1 C1 C4 -27.80(14) . . . . ?
C2 N1 C1 C4 -172.13(10) . . . . ?
C11 N1 C1 N2 152.51(8) . . . . ?
C2 N1 C1 N2 8.18(10) . . . . ?
C1 N1 C2 C3 -24.10(10) . . . . ?
C11 N1 C2 C3 -168.61(8) . . . . ?
C1 N2 C3 C2 -26.89(10) . . . . ?
C31 N2 C3 C2 -175.85(8) . . . . ?
N1 C2 C3 N2 29.20(9) . . . . ?
N2 C1 C4 Li1 -60.4(2) . . . . ?
N1 C1 C4 Li1 119.95(16) . . . . ?
N2 C1 C4 Li1 16.34(13) . . . 7_666 ?
N1 C1 C4 Li1 -163.30(10) . . . 7_666 ?
C1 N1 C11 C16 117.14(9) . . . . ?
C2 N1 C11 C16 -101.16(10) . . . . ?
C1 N1 C11 C12 -63.00(12) . . . . ?
C2 N1 C11 C12 78.70(11) . . . . ?
C16 C11 C12 C13 -1.88(14) . . . . ?
N1 C11 C12 C13 178.27(9) . . . . ?
C16 C11 C12 C17 177.13(9) . . . . ?
N1 C11 C12 C17 -2.72(14) . . . . ?
C11 C12 C13 C14 1.58(16) . . . . ?
C17 C12 C13 C14 -177.46(10) . . . . ?
C12 C13 C14 C15 0.03(18) . . . . ?
C13 C14 C15 C16 -1.42(18) . . . . ?
C14 C15 C16 C11 1.11(16) . . . . ?
C14 C15 C16 C20 -176.16(10) . . . . ?
C12 C11 C16 C15 0.56(14) . . . . ?
N1 C11 C16 C15 -179.58(9) . . . . ?
C12 C11 C16 C20 177.86(9) . . . . ?
N1 C11 C16 C20 -2.28(13) . . . . ?
C13 C12 C17 C18 -57.50(13) . . . . ?
C11 C12 C17 C18 123.50(11) . . . . ?
C13 C12 C17 C19 66.26(13) . . . . ?
C11 C12 C17 C19 -112.74(11) . . . . ?
C15 C16 C20 C21 90.94(13) . . . . ?
C11 C16 C20 C21 -86.27(12) . . . . ?
C15 C16 C20 C22 -34.90(14) . . . . ?
C11 C16 C20 C22 147.88(10) . . . . ?
C1 N2 C31 C36 -76.45(11) . . . . ?
C3 N2 C31 C36 70.65(12) . . . . ?
C1 N2 C31 C32 99.60(10) . . . . ?
C3 N2 C31 C32 -113.30(10) . . . . ?
C1 N2 C31 Li1 6.83(10) . . . 7_666 ?
C3 N2 C31 Li1 153.93(9) . . . 7_666 ?
C36 C31 C32 C33 -3.26(14) . . . . ?
N2 C31 C32 C33 -179.32(9) . . . . ?
Li1 C31 C32 C33 -75.79(10) 7_666 . . . ?
C36 C31 C32 C37 175.22(9) . . . . ?
N2 C31 C32 C37 -0.83(13) . . . . ?
Li1 C31 C32 C37 102.70(10) 7_666 . . . ?
C36 C31 C32 Li1 72.53(9) . . . 7_666 ?
N2 C31 C32 Li1 -103.53(9) . . . 7_666 ?
C31 C32 C33 C34 1.29(16) . . . . ?
C37 C32 C33 C34 -177.16(10) . . . . ?
Li1 C32 C33 C34 -58.48(12) 7_666 . . . ?
C32 C33 C34 C35 0.74(18) . . . . ?
C33 C34 C35 C36 -0.86(18) . . . . ?
C34 C35 C36 C31 -1.05(16) . . . . ?
C34 C35 C36 C40 178.68(10) . . . . ?
C34 C35 C36 Li1 66.90(12) . . . 7_666 ?
C32 C31 C36 C35 3.14(14) . . . . ?
N2 C31 C36 C35 179.06(9) . . . . ?
Li1 C31 C36 C35 80.46(10) 7_666 . . . ?
C32 C31 C36 C40 -176.58(9) . . . . ?
N2 C31 C36 C40 -0.67(14) . . . . ?
Li1 C31 C36 C40 -99.26(10) 7_666 . . . ?
C32 C31 C36 Li1 -77.32(10) . . . 7_666 ?
N2 C31 C36 Li1 98.59(9) . . . 7_666 ?
C33 C32 C37 C39 -97.71(13) . . . . ?
C31 C32 C37 C39 83.86(12) . . . . ?
Li1 C32 C37 C39 155.06(10) 7_666 . . . ?
C33 C32 C37 C38 27.79(15) . . . . ?
C31 C32 C37 C38 -150.65(11) . . . . ?
Li1 C32 C37 C38 -79.44(11) 7_666 . . . ?
C35 C36 C40 C42 65.71(13) . . . . ?
C31 C36 C40 C42 -114.57(12) . . . . ?
Li1 C36 C40 C42 168.04(9) 7_666 . . . ?
C35 C36 C40 C41 -58.46(13) . . . . ?
C31 C36 C40 C41 121.26(11) . . . . ?
Li1 C36 C40 C41 43.87(11) 7_666 . . . ?
C6S C1S C2S C3S 3.8(18) . . . . ?
C7S C1S C2S C3S 178.7(7) . . . . ?
C1S C2S C3S C4S -0.7(12) . . . . ?
C2S C3S C4S C5S -1.3(6) . . . . ?
C3S C4S C5S C6S 0.3(6) . . . . ?
C2S C1S C6S C5S -5(2) . . . . ?
C7S C1S C6S C5S -179.5(13) . . . . ?
C4S C5S C6S C1S 3.2(15) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.031



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_riv2271
_database_code_depnum_ccdc_archive 'CCDC 2222869'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_FORMU01_riv2271             
;
PROBLEM: There is a discrepancy between the atom counts in the 
RESPONSE: The reported formula (and mu, F000, etc) contains the contributions
from a disordered solvent toluene molecule that could not be satisfactorily
model and was SQUEEZEd using the program PLATON.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H78 In N3, 2(C7 H8)'
_chemical_formula_sum            'C74 H94 In N3'
_chemical_formula_weight         1140.34

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'
In In -0.7276 1.3100 '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                   10.9546(16)
_cell_length_b                   25.751(4)
_cell_length_c                   23.267(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.891(3)
_cell_angle_gamma                90
_cell_volume                     6560.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9104
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      20.88

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_T_max  1.0000
_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      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Short anode X-ray tube fine focus 2kW'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80035
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.582
_diffrn_reflns_theta_max         25.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12545
_reflns_number_gt                8925
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+0.5782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12545
_refine_ls_number_parameters     720
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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
In1 In 0.46198(2) 0.68608(2) 0.35573(2) 0.03876(9) Uani 1 1 d . . . . .
N1 N 0.5510(2) 0.54948(10) 0.25306(10) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.5447(2) 0.55355(10) 0.34612(10) 0.0400(6) Uani 1 1 d . . . . .
N3 N 0.4234(2) 0.72504(10) 0.42464(11) 0.0422(6) Uani 1 1 d . . . . .
C1 C 0.5318(3) 0.58361(12) 0.29724(12) 0.0364(7) Uani 1 1 d . . . . .
C2 C 0.5730(3) 0.49920(13) 0.27379(14) 0.0451(8) Uani 1 1 d . . . . .
C3 C 0.5695(3) 0.50152(13) 0.33188(14) 0.0446(8) Uani 1 1 d . . . . .
C4 C 0.5078(3) 0.63531(12) 0.29298(13) 0.0448(8) Uani 1 1 d . . . . .
H4 H 0.513045 0.649699 0.255547 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5939(4) 0.45482(14) 0.23460(17) 0.0615(10) Uani 1 1 d . . . . .
H5A H 0.522207 0.450133 0.208838 0.092 Uiso 1 1 calc R U . . .
H5B H 0.607733 0.423179 0.257296 0.092 Uiso 1 1 calc R U . . .
H5C H 0.665738 0.461863 0.211800 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5839(4) 0.46125(14) 0.37660(16) 0.0628(10) Uani 1 1 d . . . . .
H6A H 0.651879 0.470504 0.403053 0.094 Uiso 1 1 calc R U . . .
H6B H 0.600750 0.427756 0.358515 0.094 Uiso 1 1 calc R U . . .
H6C H 0.508496 0.458709 0.397979 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5425(3) 0.56541(12) 0.19375(12) 0.0417(7) Uani 1 1 d . . . . .
C12 C 0.4302(3) 0.56006(13) 0.16391(14) 0.0479(8) Uani 1 1 d . . . . .
C13 C 0.4209(4) 0.57783(16) 0.10789(16) 0.0647(11) Uani 1 1 d . . . . .
H13 H 0.345478 0.574624 0.086844 0.078 Uiso 1 1 calc R U . . .
C14 C 0.5177(5) 0.59971(18) 0.08265(17) 0.0798(14) Uani 1 1 d . . . . .
H14 H 0.509667 0.611536 0.044040 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6269(5) 0.60500(17) 0.11205(18) 0.0754(13) Uani 1 1 d . . . . .
H15 H 0.693312 0.620911 0.093557 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6437(3) 0.58739(15) 0.16931(15) 0.0557(9) Uani 1 1 d . . . . .
C17 C 0.3188(3) 0.53849(14) 0.19256(17) 0.0574(10) Uani 1 1 d . . . . .
H17 H 0.347824 0.520256 0.228405 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2487(5) 0.4990(2) 0.1554(3) 0.1050(18) Uani 1 1 d . . . . .
H18A H 0.223176 0.515093 0.118764 0.157 Uiso 1 1 calc R U . . .
H18B H 0.176381 0.487285 0.175471 0.157 Uiso 1 1 calc R U . . .
H18C H 0.301419 0.469116 0.148012 0.157 Uiso 1 1 calc R U . . .
C19 C 0.2337(4) 0.58225(17) 0.21038(19) 0.0736(12) Uani 1 1 d . . . . .
H19A H 0.280981 0.608679 0.231721 0.110 Uiso 1 1 calc R U . . .
H19B H 0.170598 0.568179 0.234865 0.110 Uiso 1 1 calc R U . . .
H19C H 0.195142 0.597963 0.175995 0.110 Uiso 1 1 calc R U . . .
C20 C 0.7650(4) 0.5924(2) 0.2005(2) 0.0806(14) Uani 1 1 d . . . . .
H20 H 0.755701 0.579401 0.240609 0.097 Uiso 1 1 calc R U . . .
C21 C 0.8614(5) 0.5585(3) 0.1719(3) 0.125(2) Uani 1 1 d . . . . .
H21A H 0.836827 0.521960 0.173536 0.188 Uiso 1 1 calc R U . . .
H21B H 0.940517 0.562968 0.192182 0.188 Uiso 1 1 calc R U . . .
H21C H 0.868390 0.569007 0.131612 0.188 Uiso 1 1 calc R U . . .
C22 C 0.8076(5) 0.6492(3) 0.2040(3) 0.128(2) Uani 1 1 d . . . . .
H22A H 0.834132 0.660573 0.166236 0.192 Uiso 1 1 calc R U . . .
H22B H 0.875933 0.652183 0.232136 0.192 Uiso 1 1 calc R U . . .
H22C H 0.739974 0.671191 0.216052 0.192 Uiso 1 1 calc R U . . .
C31 C 0.5363(3) 0.57474(12) 0.40262(13) 0.0411(7) Uani 1 1 d . . . . .
C32 C 0.4213(3) 0.57544(13) 0.42784(13) 0.0441(8) Uani 1 1 d . . . . .
C33 C 0.4142(4) 0.60015(14) 0.48084(14) 0.0520(9) Uani 1 1 d . . . . .
H33 H 0.337714 0.601868 0.498846 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5157(4) 0.62222(14) 0.50786(15) 0.0602(10) Uani 1 1 d . . . . .
H34 H 0.508245 0.639654 0.543560 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6273(4) 0.61890(16) 0.48297(15) 0.0632(11) Uani 1 1 d . . . . .
H35 H 0.696916 0.632965 0.502786 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6417(3) 0.59577(14) 0.43004(14) 0.0529(9) Uani 1 1 d . . . . .
C37 C 0.3118(3) 0.54879(15) 0.40069(15) 0.0539(9) Uani 1 1 d . . . . .
H37 H 0.340107 0.528541 0.366970 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2538(5) 0.51078(19) 0.4417(2) 0.0893(15) Uani 1 1 d . . . . .
H38A H 0.218809 0.529936 0.473620 0.134 Uiso 1 1 calc R U . . .
H38B H 0.316033 0.486595 0.456777 0.134 Uiso 1 1 calc R U . . .
H38C H 0.189071 0.491310 0.421125 0.134 Uiso 1 1 calc R U . . .
C39 C 0.2147(4) 0.58722(19) 0.3786(2) 0.0816(14) Uani 1 1 d . . . . .
H39A H 0.143538 0.568069 0.363155 0.122 Uiso 1 1 calc R U . . .
H39B H 0.248390 0.608664 0.348118 0.122 Uiso 1 1 calc R U . . .
H39C H 0.189866 0.609542 0.410228 0.122 Uiso 1 1 calc R U . . .
C40 C 0.7659(4) 0.59255(19) 0.40272(17) 0.0737(13) Uani 1 1 d . . . . .
H40 H 0.755373 0.572019 0.366418 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8593(5) 0.5651(2) 0.4403(2) 0.1092(19) Uani 1 1 d . . . . .
H41A H 0.870210 0.583943 0.476777 0.164 Uiso 1 1 calc R U . . .
H41B H 0.937261 0.563904 0.420869 0.164 Uiso 1 1 calc R U . . .
H41C H 0.831566 0.529708 0.447945 0.164 Uiso 1 1 calc R U . . .
C42 C 0.8138(5) 0.6452(3) 0.3869(3) 0.139(3) Uani 1 1 d . . . . .
H42A H 0.764412 0.659364 0.354670 0.208 Uiso 1 1 calc R U . . .
H42B H 0.898958 0.642097 0.375659 0.208 Uiso 1 1 calc R U . . .
H42C H 0.809345 0.668584 0.420018 0.208 Uiso 1 1 calc R U . . .
C51 C 0.3918(3) 0.77613(12) 0.42303(12) 0.0342(7) Uani 1 1 d . . . . .
C52 C 0.3697(3) 0.80044(12) 0.47707(13) 0.0379(7) Uani 1 1 d . . . . .
C53 C 0.3439(3) 0.85308(13) 0.47972(14) 0.0467(8) Uani 1 1 d . . . . .
H53 H 0.331408 0.868506 0.516148 0.056 Uiso 1 1 calc R U . . .
C54 C 0.3359(3) 0.88369(14) 0.43128(16) 0.0550(9) Uani 1 1 d . . . . .
H54 H 0.320134 0.919859 0.434123 0.066 Uiso 1 1 calc R U . . .
C55 C 0.3513(3) 0.86060(13) 0.37838(15) 0.0464(8) Uani 1 1 d . . . . .
H55 H 0.343545 0.881244 0.344618 0.056 Uiso 1 1 calc R U . . .
C56 C 0.3775(3) 0.80833(12) 0.37317(13) 0.0368(7) Uani 1 1 d . . . . .
C61 C 0.3773(3) 0.76851(12) 0.53100(13) 0.0425(8) Uani 1 1 d . . . . .
C62 C 0.2733(3) 0.74416(15) 0.55112(14) 0.0532(9) Uani 1 1 d . . . . .
C63 C 0.2822(5) 0.71476(17) 0.60184(17) 0.0710(12) Uani 1 1 d . . . . .
H63 H 0.211731 0.697749 0.615334 0.085 Uiso 1 1 calc R U . . .
C64 C 0.3908(5) 0.71021(19) 0.63216(17) 0.0794(14) Uani 1 1 d . . . . .
H64 H 0.395944 0.690055 0.666357 0.095 Uiso 1 1 calc R U . . .
C65 C 0.4920(5) 0.73505(17) 0.61265(17) 0.0746(13) Uani 1 1 d . . . . .
H65 H 0.566796 0.732457 0.634312 0.090 Uiso 1 1 calc R U . . .
C66 C 0.4886(4) 0.76407(14) 0.56188(15) 0.0563(9) Uani 1 1 d D . . . .
C67 C 0.1520(3) 0.74846(19) 0.51860(19) 0.0718(12) Uani 1 1 d . . . . .
H67 H 0.155904 0.779547 0.492963 0.086 Uiso 1 1 calc R U . . .
C68 C 0.1315(5) 0.7018(3) 0.4811(2) 0.1055(19) Uani 1 1 d . . . . .
H68A H 0.201660 0.697079 0.456602 0.158 Uiso 1 1 calc R U . . .
H68B H 0.057427 0.706880 0.456948 0.158 Uiso 1 1 calc R U . . .
H68C H 0.121828 0.670991 0.505220 0.158 Uiso 1 1 calc R U . . .
C69 C 0.0443(4) 0.7564(2) 0.5587(3) 0.1023(18) Uani 1 1 d . . . . .
H69A H 0.033099 0.725006 0.581688 0.153 Uiso 1 1 calc R U . . .
H69B H -0.030321 0.763327 0.535521 0.153 Uiso 1 1 calc R U . . .
H69C H 0.061597 0.785930 0.584216 0.153 Uiso 1 1 calc R U . . .
C70A C 0.6041(10) 0.7872(5) 0.5383(8) 0.0693(17) Uani 0.56(3) 1 d D . P A 1
H70A H 0.574287 0.808675 0.504898 0.083 Uiso 0.56(3) 1 calc R U P A 1
C71A C 0.6975(10) 0.7505(4) 0.5125(11) 0.095(5) Uani 0.56(3) 1 d D . P A 1
H71A H 0.766912 0.770673 0.499105 0.114 Uiso 0.56(3) 1 calc R U P A 1
H71B H 0.726258 0.725661 0.541866 0.114 Uiso 0.56(3) 1 calc R U P A 1
H71C H 0.659299 0.731661 0.480049 0.114 Uiso 0.56(3) 1 calc R U P A 1
C72A C 0.675(2) 0.8257(6) 0.5769(7) 0.104(5) Uani 0.56(3) 1 d D . P A 1
H72A H 0.747459 0.837880 0.557091 0.124 Uiso 0.56(3) 1 calc R U P A 1
H72B H 0.622806 0.855432 0.585366 0.124 Uiso 0.56(3) 1 calc R U P A 1
H72C H 0.700791 0.808555 0.612891 0.124 Uiso 0.56(3) 1 calc R U P A 1
C70B C 0.5997(12) 0.7945(6) 0.5447(11) 0.0693(17) Uani 0.44(3) 1 d D . P A 2
H70B H 0.592291 0.807026 0.504033 0.083 Uiso 0.44(3) 1 calc R U P A 2
C71B C 0.7053(11) 0.7564(7) 0.5539(12) 0.095(6) Uani 0.44(3) 1 d D . P A 2
H71D H 0.781909 0.773137 0.543610 0.114 Uiso 0.44(3) 1 calc R U P A 2
H71E H 0.710554 0.745763 0.594323 0.114 Uiso 0.44(3) 1 calc R U P A 2
H71F H 0.691321 0.725724 0.529550 0.114 Uiso 0.44(3) 1 calc R U P A 2
C72B C 0.611(2) 0.8394(8) 0.5877(9) 0.104(6) Uani 0.44(3) 1 d D . P A 2
H72D H 0.682043 0.860804 0.578808 0.124 Uiso 0.44(3) 1 calc R U P A 2
H72E H 0.537021 0.860774 0.585149 0.124 Uiso 0.44(3) 1 calc R U P A 2
H72F H 0.621513 0.825494 0.626777 0.124 Uiso 0.44(3) 1 calc R U P A 2
C81 C 0.3878(3) 0.78484(12) 0.31436(13) 0.0373(7) Uani 1 1 d . . . . .
C82 C 0.2820(3) 0.76319(13) 0.28672(13) 0.0421(8) Uani 1 1 d . . . . .
C83 C 0.2924(3) 0.74252(14) 0.23208(14) 0.0517(9) Uani 1 1 d . . . . .
H83 H 0.222548 0.727508 0.213377 0.062 Uiso 1 1 calc R U . . .
C84 C 0.4010(4) 0.74316(15) 0.20430(15) 0.0577(10) Uani 1 1 d . . . . .
H84 H 0.405413 0.728971 0.166735 0.069 Uiso 1 1 calc R U . . .
C85 C 0.5032(3) 0.76433(15) 0.23085(15) 0.0537(9) Uani 1 1 d . . . . .
H85 H 0.577600 0.764924 0.211026 0.064 Uiso 1 1 calc R U . . .
C86 C 0.5004(3) 0.78500(13) 0.28626(13) 0.0421(8) Uani 1 1 d . . . . .
C87 C 0.1594(3) 0.76525(15) 0.31486(15) 0.0528(9) Uani 1 1 d . . . . .
H87 H 0.174351 0.768636 0.357320 0.063 Uiso 1 1 calc R U . . .
C88 C 0.0804(4) 0.71711(18) 0.3038(2) 0.0759(12) Uani 1 1 d . . . . .
H88A H 0.007214 0.719134 0.326784 0.114 Uiso 1 1 calc R U . . .
H88B H 0.127104 0.685945 0.314550 0.114 Uiso 1 1 calc R U . . .
H88C H 0.056260 0.715400 0.262886 0.114 Uiso 1 1 calc R U . . .
C89 C 0.0894(4) 0.81349(16) 0.2937(2) 0.0718(12) Uani 1 1 d . . . . .
H89A H 0.075576 0.811397 0.251931 0.108 Uiso 1 1 calc R U . . .
H89B H 0.137278 0.844662 0.303211 0.108 Uiso 1 1 calc R U . . .
H89C H 0.010681 0.815280 0.312402 0.108 Uiso 1 1 calc R U . . .
C90 C 0.6132(3) 0.80905(14) 0.31411(17) 0.0539(9) Uani 1 1 d . . . . .
H90 H 0.600821 0.810160 0.356487 0.065 Uiso 1 1 calc R U . . .
C91 C 0.7284(4) 0.7777(2) 0.3045(2) 0.0851(14) Uani 1 1 d . . . . .
H91A H 0.713708 0.741199 0.313952 0.128 Uiso 1 1 calc R U . . .
H91B H 0.795214 0.791205 0.329245 0.128 Uiso 1 1 calc R U . . .
H91C H 0.750409 0.780536 0.264153 0.128 Uiso 1 1 calc R U . . .
C92 C 0.6295(5) 0.86439(19) 0.2940(2) 0.0974(17) Uani 1 1 d . . . . .
H92A H 0.639991 0.864706 0.252300 0.146 Uiso 1 1 calc R U . . .
H92B H 0.701801 0.879512 0.313395 0.146 Uiso 1 1 calc R U . . .
H92C H 0.557164 0.884806 0.303135 0.146 Uiso 1 1 calc R U . . .
C11S C 0.1460(6) 0.4043(2) 0.3399(3) 0.102(3) Uani 0.703(9) 1 d DG . P B 1
C12S C 0.1219(7) 0.4450(3) 0.3020(3) 0.128(5) Uani 0.703(9) 1 d DG . P B 1
H12S H 0.181947 0.455488 0.275775 0.153 Uiso 0.703(9) 1 calc R U P B 1
C13S C 0.0100(8) 0.4704(3) 0.3023(4) 0.143(4) Uani 0.703(9) 1 d G . P B 1
H13S H -0.006489 0.498246 0.276381 0.172 Uiso 0.703(9) 1 calc R U P B 1
C14S C -0.0779(6) 0.4551(4) 0.3406(5) 0.161(6) Uani 0.703(9) 1 d G . P B 1
H14S H -0.154366 0.472490 0.340865 0.193 Uiso 0.703(9) 1 calc R U P B 1
C15S C -0.0538(7) 0.4144(4) 0.3786(4) 0.150(5) Uani 0.703(9) 1 d G . P B 1
H15S H -0.113808 0.403978 0.404743 0.179 Uiso 0.703(9) 1 calc R U P B 1
C16S C 0.0582(8) 0.3890(3) 0.3782(3) 0.142(5) Uani 0.703(9) 1 d DG . P B 1
H16S H 0.074628 0.361220 0.404138 0.171 Uiso 0.703(9) 1 calc R U P B 1
C17S C 0.2596(12) 0.3793(5) 0.3366(8) 0.231(9) Uani 0.703(9) 1 d D . P B 1
H17A H 0.246690 0.342756 0.326224 0.347 Uiso 0.703(9) 1 calc R U P B 1
H17B H 0.303248 0.381362 0.373972 0.347 Uiso 0.703(9) 1 calc R U P B 1
H17C H 0.307970 0.396243 0.307303 0.347 Uiso 0.703(9) 1 calc R U P B 1
C21S C 0.0357(10) 0.4383(5) 0.3281(6) 0.085(5) Uani 0.297(9) 1 d DG . P B 2
C22S C 0.0373(11) 0.3991(5) 0.3692(5) 0.090(7) Uani 0.297(9) 1 d DG . P B 2
H22S H -0.034073 0.391850 0.389904 0.108 Uiso 0.297(9) 1 calc R U P B 2
C23S C 0.1432(13) 0.3706(5) 0.3800(5) 0.091(5) Uani 0.297(9) 1 d G . P B 2
H23S H 0.144310 0.343769 0.408061 0.110 Uiso 0.297(9) 1 calc R U P B 2
C24S C 0.2476(11) 0.3812(5) 0.3497(6) 0.082(6) Uani 0.297(9) 1 d G . P B 2
H24S H 0.320009 0.361704 0.357080 0.098 Uiso 0.297(9) 1 calc R U P B 2
C25S C 0.2460(10) 0.4204(5) 0.3086(6) 0.088(5) Uani 0.297(9) 1 d G . P B 2
H25S H 0.317327 0.427720 0.287942 0.106 Uiso 0.297(9) 1 calc R U P B 2
C26S C 0.1400(12) 0.4490(4) 0.2979(6) 0.101(10) Uani 0.297(9) 1 d DG . P B 2
H26S H 0.138945 0.475802 0.269784 0.121 Uiso 0.297(9) 1 calc R U P B 2
C27S C -0.072(2) 0.4683(13) 0.3185(14) 0.122(10) Uani 0.297(9) 1 d D . P B 2
H27A H -0.141354 0.450185 0.334647 0.182 Uiso 0.297(9) 1 calc R U P B 2
H27B H -0.086299 0.473181 0.277092 0.182 Uiso 0.297(9) 1 calc R U P B 2
H27C H -0.061458 0.502212 0.337159 0.182 Uiso 0.297(9) 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
In1 N3 1.949(3) . ?
In1 C4 2.035(3) . ?
N1 C1 1.374(4) . ?
N1 C2 1.400(4) . ?
N1 C11 1.440(4) . ?
N2 C1 1.379(4) . ?
N2 C3 1.409(4) . ?
N2 C31 1.429(4) . ?
N3 C51 1.361(4) . ?
C1 C4 1.360(4) . ?
C2 C3 1.355(4) . ?
C2 C5 1.485(5) . ?
C3 C6 1.474(5) . ?
C11 C16 1.383(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.516(5) . ?
C13 C14 1.352(6) . ?
C14 C15 1.365(6) . ?
C15 C16 1.414(5) . ?
C16 C20 1.498(6) . ?
C17 C18 1.527(5) . ?
C17 C19 1.528(5) . ?
C20 C21 1.538(7) . ?
C20 C22 1.539(8) . ?
C31 C32 1.407(4) . ?
C31 C36 1.409(5) . ?
C32 C33 1.392(4) . ?
C32 C37 1.503(5) . ?
C33 C34 1.381(5) . ?
C34 C35 1.373(6) . ?
C35 C36 1.382(5) . ?
C36 C40 1.523(5) . ?
C37 C38 1.521(5) . ?
C37 C39 1.530(6) . ?
C40 C41 1.501(6) . ?
C40 C42 1.505(7) . ?
C51 C56 1.430(4) . ?
C51 C52 1.432(4) . ?
C52 C53 1.386(4) . ?
C52 C61 1.500(4) . ?
C53 C54 1.376(5) . ?
C54 C55 1.382(5) . ?
C55 C56 1.382(4) . ?
C56 C81 1.504(4) . ?
C61 C62 1.395(5) . ?
C61 C66 1.399(5) . ?
C62 C63 1.403(5) . ?
C62 C67 1.511(5) . ?
C63 C64 1.368(6) . ?
C64 C65 1.371(6) . ?
C65 C66 1.397(6) . ?
C66 C70B 1.512(13) . ?
C66 C70A 1.518(11) . ?
C67 C68 1.497(7) . ?
C67 C69 1.541(6) . ?
C70A C71A 1.530(11) . ?
C70A C72A 1.534(11) . ?
C70B C71B 1.528(14) . ?
C70B C72B 1.533(13) . ?
C81 C86 1.415(4) . ?
C81 C82 1.420(4) . ?
C82 C83 1.386(5) . ?
C82 C87 1.515(4) . ?
C83 C84 1.372(5) . ?
C84 C85 1.374(5) . ?
C85 C86 1.396(5) . ?
C86 C90 1.509(5) . ?
C87 C88 1.529(5) . ?
C87 C89 1.532(5) . ?
C90 C92 1.513(5) . ?
C90 C91 1.521(5) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C11S C17S 1.406(11) . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C21S C27S 1.417(17) . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?

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 In1 C4 170.39(12) . . ?
C1 N1 C2 111.3(2) . . ?
C1 N1 C11 121.9(3) . . ?
C2 N1 C11 126.8(3) . . ?
C1 N2 C3 110.8(2) . . ?
C1 N2 C31 122.4(3) . . ?
C3 N2 C31 126.8(3) . . ?
C51 N3 In1 122.5(2) . . ?
C4 C1 N1 127.3(3) . . ?
C4 C1 N2 128.6(3) . . ?
N1 C1 N2 104.1(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 C5 131.1(3) . . ?
N1 C2 C5 121.9(3) . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 C6 131.9(3) . . ?
N2 C3 C6 121.3(3) . . ?
C1 C4 In1 128.9(2) . . ?
C16 C11 C12 122.7(3) . . ?
C16 C11 N1 118.9(3) . . ?
C12 C11 N1 118.4(3) . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C17 120.0(3) . . ?
C11 C12 C17 121.7(3) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C15 120.7(4) . . ?
C14 C15 C16 121.7(4) . . ?
C11 C16 C15 115.9(4) . . ?
C11 C16 C20 123.1(3) . . ?
C15 C16 C20 121.0(4) . . ?
C12 C17 C18 113.1(4) . . ?
C12 C17 C19 110.9(3) . . ?
C18 C17 C19 110.2(4) . . ?
C16 C20 C21 110.7(4) . . ?
C16 C20 C22 111.7(4) . . ?
C21 C20 C22 110.6(4) . . ?
C32 C31 C36 122.5(3) . . ?
C32 C31 N2 118.3(3) . . ?
C36 C31 N2 119.1(3) . . ?
C33 C32 C31 116.9(3) . . ?
C33 C32 C37 120.9(3) . . ?
C31 C32 C37 122.1(3) . . ?
C34 C33 C32 121.6(3) . . ?
C35 C34 C33 119.8(3) . . ?
C34 C35 C36 122.2(4) . . ?
C35 C36 C31 117.0(3) . . ?
C35 C36 C40 121.7(3) . . ?
C31 C36 C40 121.4(3) . . ?
C32 C37 C38 112.0(3) . . ?
C32 C37 C39 112.5(3) . . ?
C38 C37 C39 109.1(3) . . ?
C41 C40 C42 109.3(4) . . ?
C41 C40 C36 112.6(3) . . ?
C42 C40 C36 112.1(4) . . ?
N3 C51 C56 127.1(3) . . ?
N3 C51 C52 116.7(3) . . ?
C56 C51 C52 116.2(3) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 C61 120.3(3) . . ?
C51 C52 C61 119.2(3) . . ?
C54 C53 C52 122.1(3) . . ?
C53 C54 C55 118.5(3) . . ?
C54 C55 C56 121.9(3) . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 C81 119.6(3) . . ?
C51 C56 C81 119.7(3) . . ?
C62 C61 C66 119.9(3) . . ?
C62 C61 C52 120.2(3) . . ?
C66 C61 C52 119.9(3) . . ?
C61 C62 C63 119.3(4) . . ?
C61 C62 C67 120.9(3) . . ?
C63 C62 C67 119.8(4) . . ?
C64 C63 C62 121.0(4) . . ?
C63 C64 C65 119.2(4) . . ?
C64 C65 C66 122.0(4) . . ?
C65 C66 C61 118.5(4) . . ?
C65 C66 C70B 120.1(10) . . ?
C61 C66 C70B 121.1(10) . . ?
C65 C66 C70A 121.1(8) . . ?
C61 C66 C70A 120.3(8) . . ?
C68 C67 C62 110.2(4) . . ?
C68 C67 C69 110.8(4) . . ?
C62 C67 C69 112.6(4) . . ?
C66 C70A C71A 118.5(10) . . ?
C66 C70A C72A 117.1(13) . . ?
C71A C70A C72A 107.2(10) . . ?
C66 C70B C71B 104.0(12) . . ?
C66 C70B C72B 105.5(12) . . ?
C71B C70B C72B 110.4(16) . . ?
C86 C81 C82 120.2(3) . . ?
C86 C81 C56 120.8(3) . . ?
C82 C81 C56 119.1(3) . . ?
C83 C82 C81 118.4(3) . . ?
C83 C82 C87 120.7(3) . . ?
C81 C82 C87 120.8(3) . . ?
C84 C83 C82 121.8(3) . . ?
C83 C84 C85 119.9(3) . . ?
C84 C85 C86 121.6(3) . . ?
C85 C86 C81 118.1(3) . . ?
C85 C86 C90 120.7(3) . . ?
C81 C86 C90 121.1(3) . . ?
C82 C87 C88 113.8(3) . . ?
C82 C87 C89 109.3(3) . . ?
C88 C87 C89 109.2(3) . . ?
C86 C90 C92 110.9(3) . . ?
C86 C90 C91 113.0(3) . . ?
C92 C90 C91 110.3(4) . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S C17S 117.5(7) . . ?
C16S C11S C17S 122.5(6) . . ?
C11S C12S C13S 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S C27S 119.7(7) . . ?
C26S C21S C27S 120.3(7) . . ?
C23S C22S C21S 120.0 . . ?
C22S C23S C24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?

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
C2 N1 C1 C4 -179.9(3) . . . . ?
C11 N1 C1 C4 -2.6(5) . . . . ?
C2 N1 C1 N2 1.1(3) . . . . ?
C11 N1 C1 N2 178.4(3) . . . . ?
C3 N2 C1 C4 -179.9(3) . . . . ?
C31 N2 C1 C4 -1.4(5) . . . . ?
C3 N2 C1 N1 -1.0(3) . . . . ?
C31 N2 C1 N1 177.6(3) . . . . ?
C1 N1 C2 C3 -0.9(4) . . . . ?
C11 N1 C2 C3 -178.0(3) . . . . ?
C1 N1 C2 C5 178.7(3) . . . . ?
C11 N1 C2 C5 1.6(5) . . . . ?
N1 C2 C3 N2 0.3(4) . . . . ?
C5 C2 C3 N2 -179.3(4) . . . . ?
N1 C2 C3 C6 178.8(4) . . . . ?
C5 C2 C3 C6 -0.7(7) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C31 N2 C3 C2 -178.0(3) . . . . ?
C1 N2 C3 C6 -178.3(3) . . . . ?
C31 N2 C3 C6 3.3(5) . . . . ?
N1 C1 C4 In1 173.2(2) . . . . ?
N2 C1 C4 In1 -8.0(5) . . . . ?
C1 N1 C11 C16 85.0(4) . . . . ?
C2 N1 C11 C16 -98.2(4) . . . . ?
C1 N1 C11 C12 -92.2(4) . . . . ?
C2 N1 C11 C12 84.6(4) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
N1 C11 C12 C13 176.8(3) . . . . ?
C16 C11 C12 C17 -176.7(3) . . . . ?
N1 C11 C12 C17 0.4(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C17 C12 C13 C14 176.5(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
N1 C11 C16 C15 -176.3(3) . . . . ?
C12 C11 C16 C20 -178.8(4) . . . . ?
N1 C11 C16 C20 4.1(5) . . . . ?
C14 C15 C16 C11 -1.0(6) . . . . ?
C14 C15 C16 C20 178.6(4) . . . . ?
C13 C12 C17 C18 48.2(5) . . . . ?
C11 C12 C17 C18 -135.5(4) . . . . ?
C13 C12 C17 C19 -76.2(4) . . . . ?
C11 C12 C17 C19 100.1(4) . . . . ?
C11 C16 C20 C21 114.4(5) . . . . ?
C15 C16 C20 C21 -65.1(6) . . . . ?
C11 C16 C20 C22 -121.9(5) . . . . ?
C15 C16 C20 C22 58.6(6) . . . . ?
C1 N2 C31 C32 91.1(4) . . . . ?
C3 N2 C31 C32 -90.7(4) . . . . ?
C1 N2 C31 C36 -86.7(4) . . . . ?
C3 N2 C31 C36 91.6(4) . . . . ?
C36 C31 C32 C33 2.8(5) . . . . ?
N2 C31 C32 C33 -174.9(3) . . . . ?
C36 C31 C32 C37 -174.5(3) . . . . ?
N2 C31 C32 C37 7.9(5) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C37 C32 C33 C34 176.2(3) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C33 C34 C35 C36 2.6(6) . . . . ?
C34 C35 C36 C31 -0.9(6) . . . . ?
C34 C35 C36 C40 179.7(4) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
N2 C31 C36 C35 175.8(3) . . . . ?
C32 C31 C36 C40 177.5(3) . . . . ?
N2 C31 C36 C40 -4.8(5) . . . . ?
C33 C32 C37 C38 -51.9(5) . . . . ?
C31 C32 C37 C38 125.2(4) . . . . ?
C33 C32 C37 C39 71.4(4) . . . . ?
C31 C32 C37 C39 -111.5(4) . . . . ?
C35 C36 C40 C41 57.4(6) . . . . ?
C31 C36 C40 C41 -121.9(4) . . . . ?
C35 C36 C40 C42 -66.3(5) . . . . ?
C31 C36 C40 C42 114.4(5) . . . . ?
In1 N3 C51 C56 2.4(4) . . . . ?
In1 N3 C51 C52 -178.0(2) . . . . ?
N3 C51 C52 C53 176.3(3) . . . . ?
C56 C51 C52 C53 -4.1(4) . . . . ?
N3 C51 C52 C61 -2.4(4) . . . . ?
C56 C51 C52 C61 177.2(3) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C61 C52 C53 C54 -179.9(3) . . . . ?
C52 C53 C54 C55 1.6(5) . . . . ?
C53 C54 C55 C56 -1.8(5) . . . . ?
C54 C55 C56 C51 -1.0(5) . . . . ?
C54 C55 C56 C81 177.3(3) . . . . ?
N3 C51 C56 C55 -176.5(3) . . . . ?
C52 C51 C56 C55 3.9(4) . . . . ?
N3 C51 C56 C81 5.1(5) . . . . ?
C52 C51 C56 C81 -174.5(3) . . . . ?
C53 C52 C61 C62 90.0(4) . . . . ?
C51 C52 C61 C62 -91.2(4) . . . . ?
C53 C52 C61 C66 -88.6(4) . . . . ?
C51 C52 C61 C66 90.2(4) . . . . ?
C66 C61 C62 C63 -1.0(5) . . . . ?
C52 C61 C62 C63 -179.6(3) . . . . ?
C66 C61 C62 C67 179.9(4) . . . . ?
C52 C61 C62 C67 1.3(5) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
C67 C62 C63 C64 -180.0(4) . . . . ?
C62 C63 C64 C65 0.3(7) . . . . ?
C63 C64 C65 C66 -1.5(7) . . . . ?
C64 C65 C66 C61 1.3(6) . . . . ?
C64 C65 C66 C70B 174.8(9) . . . . ?
C64 C65 C66 C70A -174.4(7) . . . . ?
C62 C61 C66 C65 -0.1(5) . . . . ?
C52 C61 C66 C65 178.5(3) . . . . ?
C62 C61 C66 C70B -173.5(9) . . . . ?
C52 C61 C66 C70B 5.1(10) . . . . ?
C62 C61 C66 C70A 175.7(6) . . . . ?
C52 C61 C66 C70A -5.7(7) . . . . ?
C61 C62 C67 C68 96.9(5) . . . . ?
C63 C62 C67 C68 -82.3(5) . . . . ?
C61 C62 C67 C69 -138.8(4) . . . . ?
C63 C62 C67 C69 42.1(6) . . . . ?
C65 C66 C70A C71A 71.1(17) . . . . ?
C61 C66 C70A C71A -104.6(17) . . . . ?
C65 C66 C70A C72A -59.9(14) . . . . ?
C61 C66 C70A C72A 124.5(12) . . . . ?
C65 C66 C70B C71B 46.0(16) . . . . ?
C61 C66 C70B C71B -140.7(13) . . . . ?
C65 C66 C70B C72B -70.2(15) . . . . ?
C61 C66 C70B C72B 103.1(17) . . . . ?
C55 C56 C81 C86 87.9(4) . . . . ?
C51 C56 C81 C86 -93.8(4) . . . . ?
C55 C56 C81 C82 -91.0(4) . . . . ?
C51 C56 C81 C82 87.4(4) . . . . ?
C86 C81 C82 C83 0.0(5) . . . . ?
C56 C81 C82 C83 178.9(3) . . . . ?
C86 C81 C82 C87 -176.8(3) . . . . ?
C56 C81 C82 C87 2.1(4) . . . . ?
C81 C82 C83 C84 -0.8(5) . . . . ?
C87 C82 C83 C84 175.9(3) . . . . ?
C82 C83 C84 C85 0.5(6) . . . . ?
C83 C84 C85 C86 0.7(6) . . . . ?
C84 C85 C86 C81 -1.6(5) . . . . ?
C84 C85 C86 C90 -178.7(3) . . . . ?
C82 C81 C86 C85 1.2(5) . . . . ?
C56 C81 C86 C85 -177.7(3) . . . . ?
C82 C81 C86 C90 178.4(3) . . . . ?
C56 C81 C86 C90 -0.5(5) . . . . ?
C83 C82 C87 C88 39.3(5) . . . . ?
C81 C82 C87 C88 -144.1(3) . . . . ?
C83 C82 C87 C89 -83.1(4) . . . . ?
C81 C82 C87 C89 93.5(4) . . . . ?
C85 C86 C90 C92 81.7(5) . . . . ?
C81 C86 C90 C92 -95.4(4) . . . . ?
C85 C86 C90 C91 -42.8(5) . . . . ?
C81 C86 C90 C91 140.1(4) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
C17S C11S C12S C13S 178.5(10) . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
C17S C11S C16S C15S -178.4(10) . . . . ?
C26S C21S C22S C23S 0.0 . . . . ?
C27S C21S C22S C23S -178(2) . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
C22S C23S C24S C25S 0.0 . . . . ?
C23S C24S C25S C26S 0.0 . . . . ?
C24S C25S C26S C21S 0.0 . . . . ?
C22S C21S C26S C25S 0.0 . . . . ?
C27S C21S C26S C25S 178(2) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.068




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_riv21e6
_database_code_depnum_ccdc_archive 'CCDC 2222871'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_FORMU01_riv21e6             
;
PROBLEM: There is a discrepancy between the atom counts in the  
RESPONSE: Attempts to refine peaks of residual electron density as disordered 
or partial-occupancy solvent hexane carbon atoms were unsuccessful.  The data 
were corrected for disordered electron density through use of the SQUEEZE 
procedure as implemented in PLATON (Spek, A. L. Acta Crystallogr. 2015, C71, 
9--18.  PLATON - a multipurpose crystallographic tool.  Utrecht University, 
Utrecht, The Netherlands).  A total solvent-accessible void volume of 1177 \%A3 
with a total electron count of 195 (consistent with 4 molecules of solvent 
hexane) was found in the unit cell.
;
_vrf_CELLZ01_riv21e6             
;
PROBLEM: Difference between formula and atom_site contents detected.  
RESPONSE: See response to FORMU01.
;
_vrf_PLAT041_riv21e6             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check  
RESPONSE: See response to FORMU01.
;
_vrf_PLAT051_riv21e6             
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       0.69 %  
RESPONSE: See response to FORMU01.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C180 H246 In6 N12 P8, 4(C6 H14)'
_chemical_formula_sum            'C204 H302 In6 N12 P8'
_chemical_formula_weight         3859.24

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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                   17.9240(3)
_cell_length_b                   18.1563(3)
_cell_length_c                   19.0661(3)
_cell_angle_alpha                66.0552(7)
_cell_angle_beta                 69.6779(7)
_cell_angle_gamma                71.9143(8)
_cell_volume                     5212.76(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9206
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      72.35

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.171
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3321
_exptl_absorpt_correction_T_max  0.8060
_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      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            237205
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         72.583
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             19848
_reflns_number_gt                18289
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0337P)²+2.7250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19848
_refine_ls_number_parameters     934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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
In1 In 0.61253(2) 0.68195(2) 0.29372(2) 0.02532(3) Uani 1 1 d . . . . .
In2 In 0.49966(2) 0.55150(2) 0.29463(2) 0.02540(3) Uani 1 1 d . . . . .
In3 In 0.44121(2) 0.42415(2) 0.55768(2) 0.02512(3) Uani 1 1 d . . . . .
P1 P 0.63587(3) 0.58559(3) 0.21710(3) 0.02530(9) Uani 1 1 d . . . . .
P2 P 0.71620(3) 0.48854(3) 0.29126(3) 0.02321(8) Uani 1 1 d . . . . .
P3 P 0.65433(3) 0.44394(3) 0.42063(3) 0.02485(9) Uani 1 1 d . . . . .
P4 P 0.53312(3) 0.44060(3) 0.41883(2) 0.02504(9) Uani 1 1 d . . . . .
N1 N 0.70771(12) 0.91765(11) 0.18293(10) 0.0367(4) Uani 1 1 d . . . . .
N2 N 0.69909(10) 0.83895(10) 0.30664(9) 0.0299(3) Uani 1 1 d . . . . .
N3 N 0.33763(10) 0.67837(11) 0.18503(10) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.26020(11) 0.58695(12) 0.24540(11) 0.0392(4) Uani 1 1 d . . . . .
N5 N 0.80366(10) 0.28177(11) 0.22374(11) 0.0341(4) Uani 1 1 d . . . . .
N6 N 0.87291(9) 0.37665(10) 0.18890(9) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.68510(12) 0.84377(12) 0.23802(11) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.73560(14) 0.95537(14) 0.21795(14) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.72893(13) 0.90740(13) 0.29493(13) 0.0354(4) Uani 1 1 d . . . . .
C4 C 0.65851(13) 0.79020(12) 0.22359(11) 0.0333(4) Uani 1 1 d . . . . .
H4 H 0.661318 0.805052 0.169009 0.040 Uiso 1 1 calc R U . . .
C5 C 0.76499(18) 1.03343(16) 0.17286(16) 0.0531(6) Uani 1 1 d . . . . .
H5A H 0.726621 1.072922 0.142265 0.064 Uiso 1 1 calc R U . . .
H5B H 0.818327 1.023328 0.136610 0.064 Uiso 1 1 calc R U . . .
H5C H 0.769509 1.055802 0.209822 0.064 Uiso 1 1 calc R U . . .
C6 C 0.74615(16) 0.91891(16) 0.35981(15) 0.0481(6) Uani 1 1 d . . . . .
H6A H 0.785906 0.871520 0.382006 0.058 Uiso 1 1 calc R U . . .
H6B H 0.695891 0.923810 0.401449 0.058 Uiso 1 1 calc R U . . .
H6C H 0.768063 0.969028 0.339009 0.058 Uiso 1 1 calc R U . . .
C11 C 0.69407(17) 0.95377(14) 0.10482(13) 0.0450(5) Uani 1 1 d . . . . .
C12 C 0.76017(19) 0.94690(16) 0.04063(15) 0.0545(6) Uani 1 1 d . . . . .
C13 C 0.7450(3) 0.9832(2) -0.03548(17) 0.0727(9) Uani 1 1 d . . . . .
H13 H 0.788172 0.980088 -0.081027 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6681(3) 1.0228(2) -0.0439(2) 0.0799(11) Uani 1 1 d . . . . .
H14 H 0.659192 1.046786 -0.095578 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6040(2) 1.02881(19) 0.01974(19) 0.0703(9) Uani 1 1 d . . . . .
H15 H 0.551693 1.056793 0.011717 0.084 Uiso 1 1 calc R U . . .
C16 C 0.61481(18) 0.99409(15) 0.09675(16) 0.0522(6) Uani 1 1 d . . . . .
C17 C 0.8434(2) 0.90072(18) 0.05151(17) 0.0631(8) Uani 1 1 d . . . . .
H17 H 0.843872 0.894864 0.105832 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8601(3) 0.8142(2) 0.0489(3) 0.1010(14) Uani 1 1 d . . . . .
H18A H 0.914504 0.785551 0.056157 0.121 Uiso 1 1 calc R U . . .
H18B H 0.819712 0.783963 0.091502 0.121 Uiso 1 1 calc R U . . .
H18C H 0.856808 0.817321 -0.002476 0.121 Uiso 1 1 calc R U . . .
C19 C 0.9121(3) 0.9452(3) -0.0073(2) 0.0981(13) Uani 1 1 d . . . . .
H19A H 0.964170 0.911776 0.003218 0.118 Uiso 1 1 calc R U . . .
H19B H 0.912405 0.953793 -0.061584 0.118 Uiso 1 1 calc R U . . .
H19C H 0.903512 0.998486 -0.001178 0.118 Uiso 1 1 calc R U . . .
C20 C 0.54418(17) 0.99919(16) 0.16727(18) 0.0556(7) Uani 1 1 d . . . . .
H20 H 0.548345 0.943306 0.208553 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4608(2) 1.02065(19) 0.1496(2) 0.0740(9) Uani 1 1 d . . . . .
H21A H 0.417636 1.022998 0.197704 0.089 Uiso 1 1 calc R U . . .
H21B H 0.455223 1.074171 0.107517 0.089 Uiso 1 1 calc R U . . .
H21C H 0.456610 0.978413 0.132309 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5455(2) 1.05895(18) 0.2046(2) 0.0674(8) Uani 1 1 d . . . . .
H22A H 0.498149 1.059404 0.250005 0.081 Uiso 1 1 calc R U . . .
H22B H 0.595219 1.041404 0.222615 0.081 Uiso 1 1 calc R U . . .
H22C H 0.543996 1.114320 0.165198 0.081 Uiso 1 1 calc R U . . .
C31 C 0.67355(12) 0.77946(12) 0.38314(11) 0.0288(4) Uani 1 1 d . . . . .
C32 C 0.72588(12) 0.70405(13) 0.40501(12) 0.0334(4) Uani 1 1 d . . . . .
C33 C 0.70031(14) 0.64945(14) 0.48198(13) 0.0403(5) Uani 1 1 d . . . . .
H33 H 0.734167 0.597395 0.499643 0.048 Uiso 1 1 calc R U . . .
C34 C 0.62708(15) 0.67027(15) 0.53201(13) 0.0436(5) Uani 1 1 d . . . . .
H34 H 0.611847 0.633080 0.584262 0.052 Uiso 1 1 calc R U . . .
C35 C 0.57529(14) 0.74451(15) 0.50742(13) 0.0420(5) Uani 1 1 d . . . . .
H35 H 0.524280 0.757235 0.542277 0.050 Uiso 1 1 calc R U . . .
C36 C 0.59756(13) 0.80079(14) 0.43172(12) 0.0351(4) Uani 1 1 d . . . . .
C37 C 0.80503(14) 0.68164(15) 0.34759(14) 0.0429(5) Uani 1 1 d . . . . .
H37 H 0.795193 0.705504 0.293461 0.051 Uiso 1 1 calc R U . . .
C38 C 0.83456(17) 0.58873(17) 0.36552(18) 0.0568(6) Uani 1 1 d . . . . .
H38A H 0.885678 0.578041 0.326681 0.068 Uiso 1 1 calc R U . . .
H38B H 0.843233 0.563134 0.418997 0.068 Uiso 1 1 calc R U . . .
H38C H 0.793672 0.565577 0.362341 0.068 Uiso 1 1 calc R U . . .
C39 C 0.87124(16) 0.71943(19) 0.3448(2) 0.0636(8) Uani 1 1 d . . . . .
H39A H 0.921488 0.703895 0.307323 0.076 Uiso 1 1 calc R U . . .
H39B H 0.854327 0.779432 0.327573 0.076 Uiso 1 1 calc R U . . .
H39C H 0.880565 0.699292 0.397766 0.076 Uiso 1 1 calc R U . . .
C40 C 0.53948(15) 0.88077(15) 0.40224(15) 0.0449(5) Uani 1 1 d . . . . .
H40 H 0.568928 0.913178 0.348607 0.054 Uiso 1 1 calc R U . . .
C41 C 0.46684(19) 0.8640(2) 0.3925(2) 0.0684(8) Uani 1 1 d . . . . .
H41A H 0.485326 0.830426 0.358078 0.082 Uiso 1 1 calc R U . . .
H41B H 0.435198 0.834430 0.444598 0.082 Uiso 1 1 calc R U . . .
H41C H 0.432864 0.916155 0.368610 0.082 Uiso 1 1 calc R U . . .
C42 C 0.51334(19) 0.93279(19) 0.4554(2) 0.0658(8) Uani 1 1 d . . . . .
H42A H 0.561490 0.942768 0.460741 0.079 Uiso 1 1 calc R U . . .
H42B H 0.479677 0.985426 0.431928 0.079 Uiso 1 1 calc R U . . .
H42C H 0.482010 0.903701 0.507916 0.079 Uiso 1 1 calc R U . . .
C51 C 0.33328(11) 0.60158(13) 0.24275(11) 0.0304(4) Uani 1 1 d . . . . .
C52 C 0.26806(14) 0.71043(15) 0.15499(13) 0.0395(5) Uani 1 1 d . . . . .
C53 C 0.22079(14) 0.65378(15) 0.19175(13) 0.0421(5) Uani 1 1 d . . . . .
C54 C 0.38529(11) 0.55061(13) 0.28823(11) 0.0318(4) Uani 1 1 d . . . . .
H54 H 0.365001 0.503223 0.326222 0.038 Uiso 1 1 calc R U . . .
C55 C 0.25642(16) 0.79355(16) 0.09495(16) 0.0507(6) Uani 1 1 d . . . . .
H55A H 0.303515 0.797471 0.048890 0.061 Uiso 1 1 calc R U . . .
H55B H 0.250712 0.834975 0.118072 0.061 Uiso 1 1 calc R U . . .
H55C H 0.207355 0.803142 0.078215 0.061 Uiso 1 1 calc R U . . .
C56 C 0.14291(17) 0.6521(2) 0.18136(18) 0.0623(8) Uani 1 1 d . . . . .
H56A H 0.101597 0.645419 0.232038 0.075 Uiso 1 1 calc R U . . .
H56B H 0.150701 0.605998 0.163554 0.075 Uiso 1 1 calc R U . . .
H56C H 0.125131 0.703758 0.141639 0.075 Uiso 1 1 calc R U . . .
C61 C 0.39933(12) 0.72236(12) 0.16679(11) 0.0302(4) Uani 1 1 d . . . . .
C62 C 0.39271(13) 0.76521(13) 0.21611(12) 0.0348(4) Uani 1 1 d . . . . .
C63 C 0.45339(15) 0.80760(14) 0.19613(14) 0.0412(5) Uani 1 1 d . . . . .
H63 H 0.451340 0.836183 0.229091 0.049 Uiso 1 1 calc R U . . .
C64 C 0.51695(15) 0.80914(15) 0.12909(14) 0.0445(5) Uani 1 1 d . . . . .
H64 H 0.557504 0.839317 0.116162 0.053 Uiso 1 1 calc R U . . .
C65 C 0.52197(13) 0.76719(14) 0.08079(13) 0.0407(5) Uani 1 1 d . . . . .
H65 H 0.566087 0.768696 0.035018 0.049 Uiso 1 1 calc R U . . .
C66 C 0.46311(12) 0.72265(12) 0.09834(12) 0.0331(4) Uani 1 1 d . . . . .
C67 C 0.32098(15) 0.76803(16) 0.28785(13) 0.0437(5) Uani 1 1 d . . . . .
H67 H 0.285085 0.732772 0.292607 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2714(2) 0.8556(2) 0.2756(2) 0.0903(13) Uani 1 1 d . . . . .
H68A H 0.255472 0.876500 0.225703 0.108 Uiso 1 1 calc R U . . .
H68B H 0.222719 0.855480 0.319807 0.108 Uiso 1 1 calc R U . . .
H68C H 0.304316 0.891012 0.273549 0.108 Uiso 1 1 calc R U . . .
C69 C 0.34594(18) 0.7352(2) 0.36508(15) 0.0585(7) Uani 1 1 d . . . . .
H69A H 0.297513 0.738544 0.408935 0.070 Uiso 1 1 calc R U . . .
H69B H 0.374337 0.677790 0.374487 0.070 Uiso 1 1 calc R U . . .
H69C H 0.382073 0.768111 0.361699 0.070 Uiso 1 1 calc R U . . .
C70 C 0.46678(15) 0.67763(14) 0.04501(13) 0.0408(5) Uani 1 1 d . . . . .
H70 H 0.409827 0.675327 0.050839 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5024(3) 0.7222(2) -0.04203(16) 0.0883(13) Uani 1 1 d . . . . .
H71A H 0.503554 0.690973 -0.074114 0.106 Uiso 1 1 calc R U . . .
H71B H 0.468818 0.777097 -0.058683 0.106 Uiso 1 1 calc R U . . .
H71C H 0.557719 0.727159 -0.049406 0.106 Uiso 1 1 calc R U . . .
C72 C 0.5135(2) 0.58963(17) 0.07012(17) 0.0586(7) Uani 1 1 d . . . . .
H72A H 0.514711 0.562324 0.034585 0.070 Uiso 1 1 calc R U . . .
H72B H 0.569079 0.589747 0.067276 0.070 Uiso 1 1 calc R U . . .
H72C H 0.486706 0.560064 0.124681 0.070 Uiso 1 1 calc R U . . .
C81 C 0.22777(13) 0.51588(15) 0.30022(13) 0.0394(5) Uani 1 1 d . . . . .
C82 C 0.25600(16) 0.44290(18) 0.28306(16) 0.0510(6) Uani 1 1 d . . . . .
C83 C 0.2221(2) 0.3752(2) 0.33717(18) 0.0619(7) Uani 1 1 d . . . . .
H83 H 0.240633 0.324375 0.327393 0.074 Uiso 1 1 calc R U . . .
C84 C 0.16242(19) 0.3809(2) 0.40443(17) 0.0625(8) Uani 1 1 d . . . . .
H84 H 0.139542 0.334299 0.440246 0.075 Uiso 1 1 calc R U . . .
C85 C 0.13554(15) 0.45323(19) 0.42032(15) 0.0535(7) Uani 1 1 d . . . . .
H85 H 0.094029 0.456053 0.467030 0.064 Uiso 1 1 calc R U . . .
C86 C 0.16786(13) 0.52261(16) 0.36939(13) 0.0426(5) Uani 1 1 d . . . . .
C87 C 0.3206(2) 0.4367(2) 0.2081(2) 0.0702(9) Uani 1 1 d . . . . .
H87 H 0.341440 0.489142 0.181739 0.084 Uiso 1 1 calc R U . . .
C88 C 0.3919(3) 0.3674(4) 0.2242(3) 0.1152(17) Uani 1 1 d . . . . .
H88A H 0.431598 0.366256 0.173896 0.138 Uiso 1 1 calc R U . . .
H88B H 0.417159 0.375782 0.257732 0.138 Uiso 1 1 calc R U . . .
H88C H 0.373149 0.315107 0.251493 0.138 Uiso 1 1 calc R U . . .
C89 C 0.2849(3) 0.4287(3) 0.1503(2) 0.1039(14) Uani 1 1 d . . . . .
H89A H 0.238619 0.474086 0.140262 0.125 Uiso 1 1 calc R U . . .
H89B H 0.326306 0.430624 0.100232 0.125 Uiso 1 1 calc R U . . .
H89C H 0.266632 0.376262 0.173204 0.125 Uiso 1 1 calc R U . . .
C90 C 0.14189(15) 0.60100(17) 0.38911(15) 0.0509(6) Uani 1 1 d . . . . .
H90 H 0.147591 0.648012 0.337932 0.061 Uiso 1 1 calc R U . . .
C91 C 0.19627(15) 0.60330(17) 0.43439(15) 0.0505(6) Uani 1 1 d . . . . .
H91A H 0.177872 0.654745 0.446228 0.061 Uiso 1 1 calc R U . . .
H91B H 0.193392 0.556606 0.484083 0.061 Uiso 1 1 calc R U . . .
H91C H 0.252434 0.600022 0.401871 0.061 Uiso 1 1 calc R U . . .
C92 C 0.05281(18) 0.6146(3) 0.4372(2) 0.0827(11) Uani 1 1 d . . . . .
H92A H 0.039313 0.666068 0.448229 0.099 Uiso 1 1 calc R U . . .
H92B H 0.017252 0.617702 0.406513 0.099 Uiso 1 1 calc R U . . .
H92C H 0.045179 0.568704 0.487296 0.099 Uiso 1 1 calc R U . . .
C101 C 0.79681(11) 0.35720(12) 0.23000(11) 0.0259(3) Uani 1 1 d . . . . .
C102 C 0.88217(13) 0.25509(14) 0.18120(13) 0.0378(5) Uani 1 1 d . . . . .
C103 C 0.92507(12) 0.31249(13) 0.16044(12) 0.0349(4) Uani 1 1 d . . . . .
C104 C 0.72765(11) 0.39860(12) 0.26880(11) 0.0268(4) Uani 1 1 d . . . . .
H104 H 0.680099 0.376759 0.285758 0.032 Uiso 1 1 calc R U . . .
C105 C 0.90472(16) 0.17572(18) 0.1654(2) 0.0590(7) Uani 1 1 d . . . . .
H10A H 0.896513 0.130329 0.215872 0.071 Uiso 1 1 calc R U . . .
H10B H 0.961851 0.167229 0.135956 0.071 Uiso 1 1 calc R U . . .
H10C H 0.870553 0.177593 0.133957 0.071 Uiso 1 1 calc R U . . .
C106 C 1.01034(13) 0.31771(16) 0.11350(16) 0.0482(6) Uani 1 1 d . . . . .
H10D H 1.010938 0.369110 0.068315 0.058 Uiso 1 1 calc R U . . .
H10E H 1.034514 0.270971 0.094066 0.058 Uiso 1 1 calc R U . . .
H10F H 1.041677 0.316475 0.147203 0.058 Uiso 1 1 calc R U . . .
C111 C 0.73803(12) 0.23952(13) 0.25429(13) 0.0335(4) Uani 1 1 d . . . . .
C112 C 0.72809(14) 0.18119(14) 0.33072(14) 0.0401(5) Uani 1 1 d . . . . .
C113 C 0.66322(17) 0.14104(17) 0.35842(16) 0.0540(6) Uani 1 1 d . . . . .
H113 H 0.654869 0.100706 0.409808 0.065 Uiso 1 1 calc R U . . .
C114 C 0.61116(17) 0.15907(19) 0.31234(19) 0.0597(7) Uani 1 1 d . . . . .
H114 H 0.566993 0.131526 0.332588 0.072 Uiso 1 1 calc R U . . .
C115 C 0.62236(16) 0.21665(18) 0.23713(18) 0.0542(6) Uani 1 1 d . . . . .
H115 H 0.585993 0.228168 0.206067 0.065 Uiso 1 1 calc R U . . .
C116 C 0.68663(14) 0.25815(14) 0.20621(15) 0.0414(5) Uani 1 1 d . . . . .
C117 C 0.78477(17) 0.16326(17) 0.38185(15) 0.0510(6) Uani 1 1 d . . . . .
H117 H 0.830241 0.192939 0.347340 0.061 Uiso 1 1 calc R U . . .
C118 C 0.7447(2) 0.1955(2) 0.4498(2) 0.0813(11) Uani 1 1 d . . . . .
H11A H 0.720910 0.254105 0.429693 0.098 Uiso 1 1 calc R U . . .
H11B H 0.701861 0.165340 0.487009 0.098 Uiso 1 1 calc R U . . .
H11C H 0.785072 0.188292 0.477149 0.098 Uiso 1 1 calc R U . . .
C119 C 0.8221(3) 0.0733(3) 0.4104(3) 0.124(2) Uani 1 1 d . . . . .
H11D H 0.847866 0.053695 0.364936 0.149 Uiso 1 1 calc R U . . .
H11E H 0.863005 0.065217 0.437476 0.149 Uiso 1 1 calc R U . . .
H11F H 0.779794 0.042265 0.447336 0.149 Uiso 1 1 calc R U . . .
C120 C 0.70007(18) 0.32084(17) 0.12332(17) 0.0543(6) Uani 1 1 d . . . . .
H120 H 0.750634 0.340232 0.112804 0.065 Uiso 1 1 calc R U . . .
C121 C 0.6318(3) 0.3953(2) 0.1158(2) 0.0820(11) Uani 1 1 d . . . . .
H12A H 0.642990 0.434043 0.061414 0.098 Uiso 1 1 calc R U . . .
H12B H 0.580714 0.378130 0.127981 0.098 Uiso 1 1 calc R U . . .
H12C H 0.627509 0.421923 0.152950 0.098 Uiso 1 1 calc R U . . .
C122 C 0.7140(3) 0.2827(2) 0.0609(2) 0.0801(10) Uani 1 1 d . . . . .
H12D H 0.758499 0.234642 0.066922 0.096 Uiso 1 1 calc R U . . .
H12E H 0.664448 0.265761 0.067567 0.096 Uiso 1 1 calc R U . . .
H12F H 0.728187 0.323188 0.007856 0.096 Uiso 1 1 calc R U . . .
C131 C 0.89876(11) 0.44941(13) 0.17560(12) 0.0314(4) Uani 1 1 d . . . . .
C132 C 0.94961(12) 0.44297(15) 0.22007(14) 0.0392(5) Uani 1 1 d . . . . .
C133 C 0.97831(16) 0.51307(19) 0.20348(18) 0.0556(7) Uani 1 1 d . . . . .
H133 H 1.014271 0.510408 0.231510 0.067 Uiso 1 1 calc R U . . .
C134 C 0.95528(19) 0.5856(2) 0.14736(18) 0.0634(8) Uani 1 1 d . . . . .
H134 H 0.974535 0.632874 0.137691 0.076 Uiso 1 1 calc R U . . .
C135 C 0.90429(17) 0.59069(16) 0.10458(15) 0.0536(7) Uani 1 1 d . . . . .
H135 H 0.888393 0.641833 0.066518 0.064 Uiso 1 1 calc R U . . .
C136 C 0.87576(13) 0.52244(14) 0.11614(12) 0.0380(5) Uani 1 1 d . . . . .
C137 C 0.96959(14) 0.36463(17) 0.28689(16) 0.0478(6) Uani 1 1 d . . . . .
H137 H 0.960540 0.318325 0.277150 0.057 Uiso 1 1 calc R U . . .
C138 C 0.9124(2) 0.3690(2) 0.36594(18) 0.0808(11) Uani 1 1 d . . . . .
H13A H 0.926119 0.318073 0.408388 0.097 Uiso 1 1 calc R U . . .
H13B H 0.917831 0.415778 0.375896 0.097 Uiso 1 1 calc R U . . .
H13C H 0.856418 0.376081 0.364594 0.097 Uiso 1 1 calc R U . . .
C139 C 1.0579(2) 0.3451(3) 0.2896(3) 0.0955(13) Uani 1 1 d . . . . .
H13D H 1.093669 0.342548 0.238032 0.115 Uiso 1 1 calc R U . . .
H13E H 1.068016 0.388162 0.301668 0.115 Uiso 1 1 calc R U . . .
H13F H 1.068781 0.291980 0.330856 0.115 Uiso 1 1 calc R U . . .
C140 C 0.82199(14) 0.52664(15) 0.06765(13) 0.0459(5) Uani 1 1 d . . . . .
H140 H 0.776901 0.497634 0.105280 0.055 Uiso 1 1 calc R U . . .
C141 C 0.78318(17) 0.61461(18) 0.02446(16) 0.0652(8) Uani 1 1 d . . . . .
H14A H 0.749427 0.612962 -0.005569 0.078 Uiso 1 1 calc R U . . .
H14B H 0.749433 0.641793 0.063384 0.078 Uiso 1 1 calc R U . . .
H14C H 0.825892 0.645279 -0.012036 0.078 Uiso 1 1 calc R U . . .
C142 C 0.86798(18) 0.48191(19) 0.00699(15) 0.0572(7) Uani 1 1 d . . . . .
H14D H 0.831446 0.485916 -0.023090 0.069 Uiso 1 1 calc R U . . .
H14E H 0.914200 0.507371 -0.029497 0.069 Uiso 1 1 calc R U . . .
H14F H 0.887618 0.423929 0.034865 0.069 Uiso 1 1 calc R U . . .


_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
In1 C4 2.1065(19) . ?
In1 P1 2.5623(5) . ?
In1 In3 2.73726(16) 2_666 ?
In2 C54 2.1008(18) . ?
In2 P1 2.4936(4) . ?
In2 P4 2.5274(5) . ?
In3 P4 2.5389(4) . ?
In3 P3 2.5702(5) 2_666 ?
P1 P2 2.2346(6) . ?
P2 C104 1.7863(18) . ?
P2 P3 2.2374(6) . ?
P3 P4 2.2045(6) . ?
N1 C1 1.402(2) . ?
N1 C2 1.407(3) . ?
N1 C11 1.438(3) . ?
N2 C1 1.380(2) . ?
N2 C3 1.409(2) . ?
N2 C31 1.438(2) . ?
N3 C51 1.387(3) . ?
N3 C52 1.413(2) . ?
N3 C61 1.428(2) . ?
N4 C51 1.396(2) . ?
N4 C53 1.407(3) . ?
N4 C81 1.430(3) . ?
N5 C101 1.387(2) . ?
N5 C102 1.406(2) . ?
N5 C111 1.426(2) . ?
N6 C101 1.390(2) . ?
N6 C103 1.418(2) . ?
N6 C131 1.432(3) . ?
C1 C4 1.358(3) . ?
C2 C3 1.354(3) . ?
C2 C5 1.478(3) . ?
C3 C6 1.478(3) . ?
C11 C12 1.394(4) . ?
C11 C16 1.411(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.506(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.366(5) . ?
C15 C16 1.400(4) . ?
C16 C20 1.505(4) . ?
C17 C18 1.524(5) . ?
C17 C19 1.532(4) . ?
C20 C22 1.530(4) . ?
C20 C21 1.543(4) . ?
C31 C32 1.393(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.407(3) . ?
C32 C37 1.517(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.382(4) . ?
C35 C36 1.394(3) . ?
C36 C40 1.521(3) . ?
C37 C39 1.521(4) . ?
C37 C38 1.532(3) . ?
C40 C41 1.511(4) . ?
C40 C42 1.521(3) . ?
C51 C54 1.361(3) . ?
C52 C53 1.345(3) . ?
C52 C55 1.483(3) . ?
C53 C56 1.487(3) . ?
C61 C62 1.401(3) . ?
C61 C66 1.404(3) . ?
C62 C63 1.384(3) . ?
C62 C67 1.523(3) . ?
C63 C64 1.383(4) . ?
C64 C65 1.380(3) . ?
C65 C66 1.394(3) . ?
C66 C70 1.517(3) . ?
C67 C69 1.518(3) . ?
C67 C68 1.529(4) . ?
C70 C72 1.520(3) . ?
C70 C71 1.520(3) . ?
C81 C82 1.393(4) . ?
C81 C86 1.404(3) . ?
C82 C83 1.394(4) . ?
C82 C87 1.516(4) . ?
C83 C84 1.374(4) . ?
C84 C85 1.370(4) . ?
C85 C86 1.391(3) . ?
C86 C90 1.512(4) . ?
C87 C88 1.506(6) . ?
C87 C89 1.525(5) . ?
C90 C91 1.528(4) . ?
C90 C92 1.540(4) . ?
C101 C104 1.373(2) . ?
C102 C103 1.336(3) . ?
C102 C105 1.496(3) . ?
C103 C106 1.489(3) . ?
C111 C116 1.395(3) . ?
C111 C112 1.400(3) . ?
C112 C113 1.396(3) . ?
C112 C117 1.521(3) . ?
C113 C114 1.377(4) . ?
C114 C115 1.380(4) . ?
C115 C116 1.396(3) . ?
C116 C120 1.516(4) . ?
C117 C118 1.499(4) . ?
C117 C119 1.506(4) . ?
C120 C121 1.510(4) . ?
C120 C122 1.521(4) . ?
C131 C132 1.397(3) . ?
C131 C136 1.407(3) . ?
C132 C133 1.397(3) . ?
C132 C137 1.518(4) . ?
C133 C134 1.369(5) . ?
C134 C135 1.383(4) . ?
C135 C136 1.392(3) . ?
C136 C140 1.518(3) . ?
C137 C138 1.517(4) . ?
C137 C139 1.526(4) . ?
C140 C141 1.534(3) . ?
C140 C142 1.537(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
C4 In1 P1 113.60(6) . . ?
C4 In1 In3 147.91(5) . 2_666 ?
P1 In1 In3 97.112(11) . 2_666 ?
C54 In2 P1 145.42(5) . . ?
C54 In2 P4 110.21(5) . . ?
P1 In2 P4 100.889(15) . . ?
P4 In3 P3 115.865(15) . 2_666 ?
P4 In3 In1 146.842(12) . 2_666 ?
P3 In3 In1 97.158(11) 2_666 2_666 ?
P2 P1 In2 101.88(2) . . ?
P2 P1 In1 91.243(19) . . ?
In2 P1 In1 89.271(14) . . ?
C104 P2 P1 104.23(7) . . ?
C104 P2 P3 98.69(6) . . ?
P1 P2 P3 113.87(2) . . ?
P4 P3 P2 102.21(2) . . ?
P4 P3 In3 73.145(18) . 2_666 ?
P2 P3 In3 102.26(2) . 2_666 ?
P3 P4 In2 108.19(2) . . ?
P3 P4 In3 107.68(2) . . ?
In2 P4 In3 124.157(19) . . ?
P3 P4 In3 59.321(16) . 2_666 ?
In2 P4 In3 82.269(14) . 2_666 ?
In3 P4 In3 80.913(13) . 2_666 ?
C1 N1 C2 110.71(17) . . ?
C1 N1 C11 123.56(17) . . ?
C2 N1 C11 125.29(17) . . ?
C1 N2 C3 111.33(16) . . ?
C1 N2 C31 124.02(15) . . ?
C3 N2 C31 123.86(16) . . ?
C51 N3 C52 110.81(17) . . ?
C51 N3 C61 123.58(16) . . ?
C52 N3 C61 125.15(17) . . ?
C51 N4 C53 111.00(17) . . ?
C51 N4 C81 123.62(17) . . ?
C53 N4 C81 125.21(17) . . ?
C101 N5 C102 110.98(16) . . ?
C101 N5 C111 123.61(16) . . ?
C102 N5 C111 125.37(16) . . ?
C101 N6 C103 110.18(16) . . ?
C101 N6 C131 127.26(15) . . ?
C103 N6 C131 122.56(15) . . ?
C4 C1 N2 129.99(17) . . ?
C4 C1 N1 126.40(18) . . ?
N2 C1 N1 103.58(16) . . ?
C3 C2 N1 107.16(18) . . ?
C3 C2 C5 130.6(2) . . ?
N1 C2 C5 122.2(2) . . ?
C2 C3 N2 107.19(18) . . ?
C2 C3 C6 130.5(2) . . ?
N2 C3 C6 122.3(2) . . ?
C1 C4 In1 135.06(15) . . ?
C12 C11 C16 123.2(2) . . ?
C12 C11 N1 118.0(2) . . ?
C16 C11 N1 118.7(2) . . ?
C11 C12 C13 116.8(3) . . ?
C11 C12 C17 121.9(2) . . ?
C13 C12 C17 121.3(3) . . ?
C14 C13 C12 120.4(3) . . ?
C15 C14 C13 121.9(3) . . ?
C14 C15 C16 120.6(3) . . ?
C15 C16 C11 117.1(3) . . ?
C15 C16 C20 120.8(3) . . ?
C11 C16 C20 122.1(2) . . ?
C12 C17 C18 111.2(3) . . ?
C12 C17 C19 114.0(3) . . ?
C18 C17 C19 110.3(3) . . ?
C16 C20 C22 113.5(2) . . ?
C16 C20 C21 113.6(3) . . ?
C22 C20 C21 108.8(3) . . ?
C32 C31 C36 123.54(18) . . ?
C32 C31 N2 118.43(18) . . ?
C36 C31 N2 118.03(18) . . ?
C31 C32 C33 116.5(2) . . ?
C31 C32 C37 121.33(18) . . ?
C33 C32 C37 122.2(2) . . ?
C34 C33 C32 121.0(2) . . ?
C33 C34 C35 121.0(2) . . ?
C34 C35 C36 120.3(2) . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C40 120.9(2) . . ?
C31 C36 C40 121.47(19) . . ?
C32 C37 C39 111.4(2) . . ?
C32 C37 C38 113.2(2) . . ?
C39 C37 C38 109.9(2) . . ?
C41 C40 C42 111.1(2) . . ?
C41 C40 C36 110.6(2) . . ?
C42 C40 C36 112.4(2) . . ?
C54 C51 N3 130.26(17) . . ?
C54 C51 N4 126.22(19) . . ?
N3 C51 N4 103.51(16) . . ?
C53 C52 N3 107.48(19) . . ?
C53 C52 C55 131.2(2) . . ?
N3 C52 C55 121.3(2) . . ?
C52 C53 N4 107.18(18) . . ?
C52 C53 C56 131.3(2) . . ?
N4 C53 C56 121.4(2) . . ?
C51 C54 In2 135.36(15) . . ?
C62 C61 C66 122.82(19) . . ?
C62 C61 N3 119.05(18) . . ?
C66 C61 N3 118.10(17) . . ?
C63 C62 C61 117.3(2) . . ?
C63 C62 C67 120.3(2) . . ?
C61 C62 C67 122.34(19) . . ?
C64 C63 C62 121.2(2) . . ?
C65 C64 C63 120.5(2) . . ?
C64 C65 C66 120.8(2) . . ?
C65 C66 C61 117.21(19) . . ?
C65 C66 C70 121.5(2) . . ?
C61 C66 C70 121.25(19) . . ?
C69 C67 C62 113.1(2) . . ?
C69 C67 C68 109.8(2) . . ?
C62 C67 C68 110.5(2) . . ?
C66 C70 C72 111.51(18) . . ?
C66 C70 C71 112.3(2) . . ?
C72 C70 C71 110.3(2) . . ?
C82 C81 C86 122.4(2) . . ?
C82 C81 N4 119.1(2) . . ?
C86 C81 N4 118.5(2) . . ?
C81 C82 C83 117.6(3) . . ?
C81 C82 C87 121.7(2) . . ?
C83 C82 C87 120.7(3) . . ?
C84 C83 C82 120.9(3) . . ?
C85 C84 C83 120.6(2) . . ?
C84 C85 C86 121.3(3) . . ?
C85 C86 C81 117.2(2) . . ?
C85 C86 C90 121.4(2) . . ?
C81 C86 C90 121.3(2) . . ?
C88 C87 C82 112.9(3) . . ?
C88 C87 C89 110.2(3) . . ?
C82 C87 C89 111.0(3) . . ?
C86 C90 C91 111.5(2) . . ?
C86 C90 C92 113.0(3) . . ?
C91 C90 C92 109.0(2) . . ?
C104 C101 N5 124.52(17) . . ?
C104 C101 N6 131.65(17) . . ?
N5 C101 N6 103.83(15) . . ?
C103 C102 N5 107.42(17) . . ?
C103 C102 C105 131.2(2) . . ?
N5 C102 C105 121.3(2) . . ?
C102 C103 N6 107.57(17) . . ?
C102 C103 C106 130.89(19) . . ?
N6 C103 C106 121.50(19) . . ?
C101 C104 P2 127.89(14) . . ?
C116 C111 C112 122.9(2) . . ?
C116 C111 N5 118.2(2) . . ?
C112 C111 N5 118.89(19) . . ?
C113 C112 C111 117.1(2) . . ?
C113 C112 C117 121.4(2) . . ?
C111 C112 C117 121.4(2) . . ?
C114 C113 C112 121.0(3) . . ?
C113 C114 C115 120.8(2) . . ?
C114 C115 C116 120.7(2) . . ?
C111 C116 C115 117.5(2) . . ?
C111 C116 C120 121.4(2) . . ?
C115 C116 C120 121.1(2) . . ?
C118 C117 C119 111.1(3) . . ?
C118 C117 C112 112.6(2) . . ?
C119 C117 C112 112.1(2) . . ?
C121 C120 C116 112.2(3) . . ?
C121 C120 C122 110.9(3) . . ?
C116 C120 C122 111.6(2) . . ?
C132 C131 C136 123.0(2) . . ?
C132 C131 N6 117.78(19) . . ?
C136 C131 N6 119.09(18) . . ?
C133 C132 C131 117.4(2) . . ?
C133 C132 C137 120.8(2) . . ?
C131 C132 C137 121.8(2) . . ?
C134 C133 C132 120.9(3) . . ?
C133 C134 C135 120.7(2) . . ?
C134 C135 C136 121.4(3) . . ?
C135 C136 C131 116.6(2) . . ?
C135 C136 C140 121.8(2) . . ?
C131 C136 C140 121.6(2) . . ?
C138 C137 C132 110.5(2) . . ?
C138 C137 C139 110.9(3) . . ?
C132 C137 C139 112.7(3) . . ?
C136 C140 C141 113.6(2) . . ?
C136 C140 C142 111.8(2) . . ?
C141 C140 C142 109.0(2) . . ?

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
C54 In2 P1 P2 -146.52(11) . . . . ?
P4 In2 P1 P2 7.49(2) . . . . ?
C54 In2 P1 In1 122.36(11) . . . . ?
P4 In2 P1 In1 -83.631(15) . . . . ?
C4 In1 P1 P2 115.82(6) . . . . ?
In3 In1 P1 P2 -54.685(17) 2_666 . . . ?
C4 In1 P1 In2 -142.31(6) . . . . ?
In3 In1 P1 In2 47.186(12) 2_666 . . . ?
In2 P1 P2 C104 77.75(6) . . . . ?
In1 P1 P2 C104 167.26(6) . . . . ?
In2 P1 P2 P3 -28.67(3) . . . . ?
In1 P1 P2 P3 60.84(3) . . . . ?
C104 P2 P3 P4 -70.90(6) . . . . ?
P1 P2 P3 P4 38.95(3) . . . . ?
C104 P2 P3 In3 -146.03(6) . . . 2_666 ?
P1 P2 P3 In3 -36.18(3) . . . 2_666 ?
P2 P3 P4 In2 -30.37(3) . . . . ?
In3 P3 P4 In2 68.922(17) 2_666 . . . ?
P2 P3 P4 In3 -166.84(2) . . . . ?
In3 P3 P4 In3 -67.552(17) 2_666 . . . ?
P2 P3 P4 In3 -99.29(2) . . . 2_666 ?
C54 In2 P4 P3 179.15(6) . . . . ?
P1 In2 P4 P3 14.52(2) . . . . ?
C54 In2 P4 In3 -53.32(7) . . . . ?
P1 In2 P4 In3 142.05(2) . . . . ?
C54 In2 P4 In3 -126.77(6) . . . 2_666 ?
P1 In2 P4 In3 68.598(14) . . . 2_666 ?
P3 In3 P4 P3 100.58(2) 2_666 . . . ?
In1 In3 P4 P3 -85.01(3) 2_666 . . . ?
P3 In3 P4 In2 -27.17(3) 2_666 . . . ?
In1 In3 P4 In2 147.239(14) 2_666 . . . ?
P3 In3 P4 In3 46.975(16) 2_666 . . 2_666 ?
In1 In3 P4 In3 -138.614(16) 2_666 . . 2_666 ?
C3 N2 C1 C4 178.3(2) . . . . ?
C31 N2 C1 C4 -11.6(3) . . . . ?
C3 N2 C1 N1 0.3(2) . . . . ?
C31 N2 C1 N1 170.37(18) . . . . ?
C2 N1 C1 C4 -177.3(2) . . . . ?
C11 N1 C1 C4 9.9(4) . . . . ?
C2 N1 C1 N2 0.8(2) . . . . ?
C11 N1 C1 N2 -172.0(2) . . . . ?
C1 N1 C2 C3 -1.5(3) . . . . ?
C11 N1 C2 C3 171.1(2) . . . . ?
C1 N1 C2 C5 178.7(2) . . . . ?
C11 N1 C2 C5 -8.7(4) . . . . ?
N1 C2 C3 N2 1.6(3) . . . . ?
C5 C2 C3 N2 -178.7(3) . . . . ?
N1 C2 C3 C6 -177.2(2) . . . . ?
C5 C2 C3 C6 2.5(5) . . . . ?
C1 N2 C3 C2 -1.2(2) . . . . ?
C31 N2 C3 C2 -171.35(19) . . . . ?
C1 N2 C3 C6 177.8(2) . . . . ?
C31 N2 C3 C6 7.6(3) . . . . ?
N2 C1 C4 In1 8.2(4) . . . . ?
N1 C1 C4 In1 -174.28(17) . . . . ?
P1 In1 C4 C1 -154.0(2) . . . . ?
In3 In1 C4 C1 8.1(3) 2_666 . . . ?
C1 N1 C11 C12 -104.1(3) . . . . ?
C2 N1 C11 C12 84.2(3) . . . . ?
C1 N1 C11 C16 75.7(3) . . . . ?
C2 N1 C11 C16 -96.0(3) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
N1 C11 C12 C13 -179.9(2) . . . . ?
C16 C11 C12 C17 -177.7(2) . . . . ?
N1 C11 C12 C17 2.1(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C17 C12 C13 C14 178.0(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C14 C15 C16 C20 -178.9(3) . . . . ?
C12 C11 C16 C15 -0.5(4) . . . . ?
N1 C11 C16 C15 179.7(2) . . . . ?
C12 C11 C16 C20 178.8(2) . . . . ?
N1 C11 C16 C20 -1.0(3) . . . . ?
C11 C12 C17 C18 98.6(3) . . . . ?
C13 C12 C17 C18 -79.3(4) . . . . ?
C11 C12 C17 C19 -136.0(3) . . . . ?
C13 C12 C17 C19 46.1(4) . . . . ?
C15 C16 C20 C22 -107.7(3) . . . . ?
C11 C16 C20 C22 73.1(3) . . . . ?
C15 C16 C20 C21 17.3(4) . . . . ?
C11 C16 C20 C21 -161.9(2) . . . . ?
C1 N2 C31 C32 89.1(2) . . . . ?
C3 N2 C31 C32 -102.0(2) . . . . ?
C1 N2 C31 C36 -91.3(2) . . . . ?
C3 N2 C31 C36 77.6(2) . . . . ?
C36 C31 C32 C33 -2.9(3) . . . . ?
N2 C31 C32 C33 176.69(17) . . . . ?
C36 C31 C32 C37 175.41(19) . . . . ?
N2 C31 C32 C37 -5.0(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C37 C32 C33 C34 -177.9(2) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C33 C34 C35 C36 -1.7(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C34 C35 C36 C40 176.8(2) . . . . ?
C32 C31 C36 C35 3.1(3) . . . . ?
N2 C31 C36 C35 -176.53(17) . . . . ?
C32 C31 C36 C40 -174.37(19) . . . . ?
N2 C31 C36 C40 6.0(3) . . . . ?
C31 C32 C37 C39 81.3(3) . . . . ?
C33 C32 C37 C39 -100.4(3) . . . . ?
C31 C32 C37 C38 -154.3(2) . . . . ?
C33 C32 C37 C38 24.0(3) . . . . ?
C35 C36 C40 C41 -66.8(3) . . . . ?
C31 C36 C40 C41 110.6(3) . . . . ?
C35 C36 C40 C42 58.1(3) . . . . ?
C31 C36 C40 C42 -124.5(2) . . . . ?
C52 N3 C51 C54 -177.8(2) . . . . ?
C61 N3 C51 C54 -5.2(3) . . . . ?
C52 N3 C51 N4 1.5(2) . . . . ?
C61 N3 C51 N4 174.08(18) . . . . ?
C53 N4 C51 C54 178.3(2) . . . . ?
C81 N4 C51 C54 2.8(4) . . . . ?
C53 N4 C51 N3 -1.1(2) . . . . ?
C81 N4 C51 N3 -176.5(2) . . . . ?
C51 N3 C52 C53 -1.5(3) . . . . ?
C61 N3 C52 C53 -173.9(2) . . . . ?
C51 N3 C52 C55 177.3(2) . . . . ?
C61 N3 C52 C55 4.9(3) . . . . ?
N3 C52 C53 N4 0.8(3) . . . . ?
C55 C52 C53 N4 -177.9(3) . . . . ?
N3 C52 C53 C56 -176.7(3) . . . . ?
C55 C52 C53 C56 4.7(5) . . . . ?
C51 N4 C53 C52 0.2(3) . . . . ?
C81 N4 C53 C52 175.6(2) . . . . ?
C51 N4 C53 C56 177.9(2) . . . . ?
C81 N4 C53 C56 -6.7(4) . . . . ?
N3 C51 C54 In2 -4.6(4) . . . . ?
N4 C51 C54 In2 176.18(17) . . . . ?
P1 In2 C54 C51 -38.5(3) . . . . ?
P4 In2 C54 C51 168.8(2) . . . . ?
C51 N3 C61 C62 -79.5(3) . . . . ?
C52 N3 C61 C62 92.0(2) . . . . ?
C51 N3 C61 C66 102.4(2) . . . . ?
C52 N3 C61 C66 -86.2(3) . . . . ?
C66 C61 C62 C63 -1.5(3) . . . . ?
N3 C61 C62 C63 -179.52(18) . . . . ?
C66 C61 C62 C67 176.80(19) . . . . ?
N3 C61 C62 C67 -1.3(3) . . . . ?
C61 C62 C63 C64 1.5(3) . . . . ?
C67 C62 C63 C64 -176.8(2) . . . . ?
C62 C63 C64 C65 -0.9(3) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C64 C65 C66 C70 178.7(2) . . . . ?
C62 C61 C66 C65 0.8(3) . . . . ?
N3 C61 C66 C65 178.87(17) . . . . ?
C62 C61 C66 C70 -178.08(19) . . . . ?
N3 C61 C66 C70 0.0(3) . . . . ?
C63 C62 C67 C69 -59.8(3) . . . . ?
C61 C62 C67 C69 122.0(2) . . . . ?
C63 C62 C67 C68 63.8(3) . . . . ?
C61 C62 C67 C68 -114.5(3) . . . . ?
C65 C66 C70 C72 90.8(3) . . . . ?
C61 C66 C70 C72 -90.3(3) . . . . ?
C65 C66 C70 C71 -33.6(3) . . . . ?
C61 C66 C70 C71 145.2(3) . . . . ?
C51 N4 C81 C82 -82.4(3) . . . . ?
C53 N4 C81 C82 102.8(3) . . . . ?
C51 N4 C81 C86 98.1(3) . . . . ?
C53 N4 C81 C86 -76.7(3) . . . . ?
C86 C81 C82 C83 0.5(3) . . . . ?
N4 C81 C82 C83 -179.0(2) . . . . ?
C86 C81 C82 C87 179.9(2) . . . . ?
N4 C81 C82 C87 0.4(3) . . . . ?
C81 C82 C83 C84 0.7(4) . . . . ?
C87 C82 C83 C84 -178.7(3) . . . . ?
C82 C83 C84 C85 -0.9(4) . . . . ?
C83 C84 C85 C86 -0.3(4) . . . . ?
C84 C85 C86 C81 1.4(3) . . . . ?
C84 C85 C86 C90 -176.4(2) . . . . ?
C82 C81 C86 C85 -1.5(3) . . . . ?
N4 C81 C86 C85 177.94(19) . . . . ?
C82 C81 C86 C90 176.2(2) . . . . ?
N4 C81 C86 C90 -4.3(3) . . . . ?
C81 C82 C87 C88 126.2(3) . . . . ?
C83 C82 C87 C88 -54.4(4) . . . . ?
C81 C82 C87 C89 -109.4(3) . . . . ?
C83 C82 C87 C89 70.0(4) . . . . ?
C85 C86 C90 C91 91.1(3) . . . . ?
C81 C86 C90 C91 -86.6(3) . . . . ?
C85 C86 C90 C92 -32.2(3) . . . . ?
C81 C86 C90 C92 150.1(2) . . . . ?
C102 N5 C101 C104 -179.42(19) . . . . ?
C111 N5 C101 C104 2.8(3) . . . . ?
C102 N5 C101 N6 1.0(2) . . . . ?
C111 N5 C101 N6 -176.80(19) . . . . ?
C103 N6 C101 C104 178.9(2) . . . . ?
C131 N6 C101 C104 -0.8(3) . . . . ?
C103 N6 C101 N5 -1.6(2) . . . . ?
C131 N6 C101 N5 178.74(18) . . . . ?
C101 N5 C102 C103 0.0(3) . . . . ?
C111 N5 C102 C103 177.8(2) . . . . ?
C101 N5 C102 C105 -179.2(2) . . . . ?
C111 N5 C102 C105 -1.4(4) . . . . ?
N5 C102 C103 N6 -1.0(3) . . . . ?
C105 C102 C103 N6 178.1(3) . . . . ?
N5 C102 C103 C106 -178.4(2) . . . . ?
C105 C102 C103 C106 0.7(5) . . . . ?
C101 N6 C103 C102 1.7(2) . . . . ?
C131 N6 C103 C102 -178.66(19) . . . . ?
C101 N6 C103 C106 179.4(2) . . . . ?
C131 N6 C103 C106 -1.0(3) . . . . ?
N5 C101 C104 P2 171.16(15) . . . . ?
N6 C101 C104 P2 -9.4(3) . . . . ?
P1 P2 C104 C101 113.15(18) . . . . ?
P3 P2 C104 C101 -129.39(18) . . . . ?
C101 N5 C111 C116 86.9(2) . . . . ?
C102 N5 C111 C116 -90.6(3) . . . . ?
C101 N5 C111 C112 -93.3(2) . . . . ?
C102 N5 C111 C112 89.2(3) . . . . ?
C116 C111 C112 C113 -0.1(3) . . . . ?
N5 C111 C112 C113 -179.88(19) . . . . ?
C116 C111 C112 C117 -179.2(2) . . . . ?
N5 C111 C112 C117 1.0(3) . . . . ?
C111 C112 C113 C114 -0.6(4) . . . . ?
C117 C112 C113 C114 178.5(2) . . . . ?
C112 C113 C114 C115 0.8(4) . . . . ?
C113 C114 C115 C116 -0.3(4) . . . . ?
C112 C111 C116 C115 0.6(3) . . . . ?
N5 C111 C116 C115 -179.6(2) . . . . ?
C112 C111 C116 C120 -179.1(2) . . . . ?
N5 C111 C116 C120 0.6(3) . . . . ?
C114 C115 C116 C111 -0.4(4) . . . . ?
C114 C115 C116 C120 179.3(3) . . . . ?
C113 C112 C117 C118 -70.5(3) . . . . ?
C111 C112 C117 C118 108.5(3) . . . . ?
C113 C112 C117 C119 55.5(4) . . . . ?
C111 C112 C117 C119 -125.4(3) . . . . ?
C111 C116 C120 C121 -114.9(3) . . . . ?
C115 C116 C120 C121 65.4(3) . . . . ?
C111 C116 C120 C122 119.9(3) . . . . ?
C115 C116 C120 C122 -59.8(4) . . . . ?
C101 N6 C131 C132 104.9(2) . . . . ?
C103 N6 C131 C132 -74.7(2) . . . . ?
C101 N6 C131 C136 -78.4(2) . . . . ?
C103 N6 C131 C136 102.0(2) . . . . ?
C136 C131 C132 C133 -0.2(3) . . . . ?
N6 C131 C132 C133 176.39(18) . . . . ?
C136 C131 C132 C137 176.58(19) . . . . ?
N6 C131 C132 C137 -6.9(3) . . . . ?
C131 C132 C133 C134 1.8(3) . . . . ?
C137 C132 C133 C134 -174.9(2) . . . . ?
C132 C133 C134 C135 -1.3(4) . . . . ?
C133 C134 C135 C136 -1.0(4) . . . . ?
C134 C135 C136 C131 2.5(3) . . . . ?
C134 C135 C136 C140 -178.0(2) . . . . ?
C132 C131 C136 C135 -2.0(3) . . . . ?
N6 C131 C136 C135 -178.49(18) . . . . ?
C132 C131 C136 C140 178.53(18) . . . . ?
N6 C131 C136 C140 2.0(3) . . . . ?
C133 C132 C137 C138 82.0(3) . . . . ?
C131 C132 C137 C138 -94.6(3) . . . . ?
C133 C132 C137 C139 -42.6(3) . . . . ?
C131 C132 C137 C139 140.8(3) . . . . ?
C135 C136 C140 C141 -16.7(3) . . . . ?
C131 C136 C140 C141 162.75(19) . . . . ?
C135 C136 C140 C142 107.2(3) . . . . ?
C131 C136 C140 C142 -73.3(3) . . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.051


