# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Complex2a
_database_code_depnum_ccdc_archive 'CCDC 845812'
#TrackingRef 'Complex 2a.cif'


_audit_update_record             
;
2011-09-23 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H136 N7 Y3'
_chemical_formula_weight         1762.94

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   59.812(17)
_cell_length_b                   15.628(5)
_cell_length_c                   23.955(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.042(4)
_cell_angle_gamma                90.00
_cell_volume                     21520(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8709
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      20.44

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7456
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44146
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.05
_reflns_number_total             18999
_reflns_number_gt                8272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F\^2\^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F\^2\^, conventional R-factors R are based
on F, with F set to zero for negative F\^2\^. The threshold expression of
F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F\^2\^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ\^2\^(Fo\^2\^)+(0.0345P)\^2\^+0.6634P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18999
_refine_ls_number_parameters     1084
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.663383(7) 0.60322(3) 0.802349(18) 0.05422(15) Uani 1 1 d D . .
Y2 Y 0.606345(7) 0.61035(3) 0.740279(18) 0.05590(15) Uani 1 1 d D . .
Y3 Y 0.631508(8) 0.77424(3) 0.816610(19) 0.05882(15) Uani 1 1 d D . .
N1 N 0.69928(6) 0.5411(2) 0.80441(17) 0.0610(11) Uani 1 1 d . . .
N2 N 0.68521(6) 0.5113(2) 0.88010(15) 0.0576(11) Uani 1 1 d . . .
N3 N 0.57448(6) 0.5152(2) 0.73641(16) 0.0512(10) Uani 1 1 d . . .
N4 N 0.57469(6) 0.5942(2) 0.65912(15) 0.0534(10) Uani 1 1 d . . .
N5 N 0.63180(6) 0.9225(2) 0.82689(15) 0.0540(10) Uani 1 1 d . . .
N6 N 0.62015(6) 0.8467(3) 0.89341(16) 0.0615(11) Uani 1 1 d . . .
N7 N 0.63674(6) 0.7002(2) 0.73852(13) 0.0561(11) Uani 1 1 d D . .
C1 C 0.62758(9) 0.6171(3) 0.8533(2) 0.0618(14) Uani 1 1 d D . .
H1A H 0.6405(4) 0.5833(19) 0.8784(10) 0.085(17) Uiso 1 1 d D . .
H1B H 0.6237(6) 0.6586(14) 0.8808(10) 0.12(2) Uiso 1 1 d D . .
H1C H 0.6137(4) 0.5775(17) 0.8463(10) 0.078(15) Uiso 1 1 d D . .
C2 C 0.63383(8) 0.4879(3) 0.7520(2) 0.0613(14) Uani 1 1 d D . .
H2A H 0.6491(3) 0.4584(15) 0.7624(13) 0.097(18) Uiso 1 1 d D . .
H2B H 0.6248(4) 0.4469(13) 0.7687(10) 0.050(12) Uiso 1 1 d D . .
H2C H 0.6278(5) 0.4784(14) 0.7105(7) 0.054(13) Uiso 1 1 d D . .
C3 C 0.58921(10) 0.7425(4) 0.7694(3) 0.0794(16) Uani 1 1 d D . .
H3A H 0.5769(4) 0.7024(17) 0.7511(18) 0.23(4) Uiso 1 1 d D . .
H3B H 0.5868(5) 0.761(2) 0.8045(9) 0.12(2) Uiso 1 1 d D . .
H3C H 0.5881(5) 0.7894(19) 0.7437(14) 0.12(2) Uiso 1 1 d D . .
C4 C 0.67345(9) 0.7356(4) 0.8659(2) 0.0719(15) Uani 1 1 d D . .
H4A H 0.6844(5) 0.756(3) 0.8480(11) 0.17(3) Uiso 1 1 d D . .
H4B H 0.6693(4) 0.7867(17) 0.8869(14) 0.099(18) Uiso 1 1 d D . .
H4C H 0.6812(5) 0.6981(17) 0.8979(13) 0.19(3) Uiso 1 1 d D . .
C5 C 0.66277(8) 0.6270(4) 0.69260(18) 0.0747(16) Uani 1 1 d . . .
H5A H 0.6779 0.6337 0.6854 0.090 Uiso 1 1 calc R . .
H5B H 0.6525 0.5896 0.6647 0.090 Uiso 1 1 calc R . .
C6 C 0.65272(8) 0.7016(4) 0.70596(19) 0.0601(14) Uani 1 1 d . . .
C7 C 0.66085(8) 0.7848(4) 0.6883(2) 0.0665(14) Uani 1 1 d . . .
C8 C 0.66407(9) 0.7936(4) 0.6335(2) 0.0945(19) Uani 1 1 d . . .
H8 H 0.6607 0.7481 0.6075 0.113 Uiso 1 1 calc R . .
C9 C 0.67234(11) 0.8697(6) 0.6173(3) 0.117(3) Uani 1 1 d . . .
H9A H 0.6746 0.8748 0.5805 0.141 Uiso 1 1 calc R . .
C10 C 0.67733(11) 0.9381(5) 0.6551(4) 0.118(3) Uani 1 1 d . . .
H10C H 0.6824 0.9897 0.6436 0.141 Uiso 1 1 calc R . .
C11 C 0.67463(10) 0.9291(4) 0.7105(3) 0.104(2) Uani 1 1 d . . .
H11A H 0.6786 0.9736 0.7372 0.125 Uiso 1 1 calc R . .
C12 C 0.66608(9) 0.8534(4) 0.7255(3) 0.0845(17) Uani 1 1 d . . .
H12A H 0.6637 0.8485 0.7622 0.101 Uiso 1 1 calc R . .
C13 C 0.70216(8) 0.4977(3) 0.8546(2) 0.0639(14) Uani 1 1 d . . .
C14 C 0.72207(9) 0.4367(5) 0.8778(2) 0.0822(18) Uani 1 1 d . . .
C15 C 0.74453(11) 0.4574(5) 0.8733(2) 0.118(2) Uani 1 1 d . . .
H15 H 0.7472 0.5087 0.8565 0.141 Uiso 1 1 calc R . .
C16 C 0.76267(12) 0.3997(7) 0.8944(3) 0.166(4) Uani 1 1 d . . .
H16A H 0.7776 0.4133 0.8926 0.200 Uiso 1 1 calc R . .
C17 C 0.75867(17) 0.3215(7) 0.9185(4) 0.173(4) Uani 1 1 d . . .
H17A H 0.7708 0.2828 0.9316 0.207 Uiso 1 1 calc R . .
C18 C 0.73701(15) 0.3020(5) 0.9227(3) 0.153(3) Uani 1 1 d . . .
H18A H 0.7344 0.2502 0.9389 0.184 Uiso 1 1 calc R . .
C19 C 0.71881(11) 0.3599(5) 0.9029(2) 0.106(2) Uani 1 1 d . . .
H19A H 0.7041 0.3464 0.9066 0.127 Uiso 1 1 calc R . .
C20 C 0.71366(8) 0.5308(4) 0.7665(2) 0.0639(15) Uani 1 1 d . . .
C21 C 0.71351(8) 0.4543(4) 0.7359(2) 0.0636(15) Uani 1 1 d . . .
C22 C 0.72865(10) 0.4465(4) 0.7010(2) 0.0835(17) Uani 1 1 d . . .
H22A H 0.7291 0.3961 0.6806 0.100 Uiso 1 1 calc R . .
C23 C 0.74277(10) 0.5128(5) 0.6968(2) 0.095(2) Uani 1 1 d . . .
H23A H 0.7534 0.5060 0.6754 0.114 Uiso 1 1 calc R . .
C24 C 0.74165(10) 0.5893(5) 0.7235(3) 0.109(2) Uani 1 1 d . . .
H24A H 0.7511 0.6343 0.7183 0.130 Uiso 1 1 calc R . .
C25 C 0.72685(9) 0.6013(5) 0.7580(2) 0.0875(18) Uani 1 1 d . . .
C26 C 0.69679(9) 0.3802(4) 0.7363(2) 0.0739(15) Uani 1 1 d . . .
H26A H 0.6888 0.3928 0.7660 0.089 Uiso 1 1 calc R . .
C27 C 0.70906(9) 0.2935(4) 0.7515(2) 0.106(2) Uani 1 1 d . . .
H27A H 0.7205 0.2975 0.7884 0.160 Uiso 1 1 calc R . .
H27B H 0.7165 0.2782 0.7222 0.160 Uiso 1 1 calc R . .
H27C H 0.6978 0.2505 0.7534 0.160 Uiso 1 1 calc R . .
C28 C 0.67837(9) 0.3755(3) 0.6780(2) 0.1000(19) Uani 1 1 d . . .
H28A H 0.6708 0.4301 0.6693 0.150 Uiso 1 1 calc R . .
H28B H 0.6671 0.3327 0.6798 0.150 Uiso 1 1 calc R . .
H28C H 0.6856 0.3608 0.6482 0.150 Uiso 1 1 calc R . .
C29 C 0.72509(13) 0.6901(5) 0.7863(4) 0.134(3) Uani 1 1 d . . .
H29A H 0.7102 0.6913 0.7958 0.161 Uiso 1 1 calc R . .
C30 C 0.74390(16) 0.6989(5) 0.8423(3) 0.206(5) Uani 1 1 d . . .
H30A H 0.7428 0.7541 0.8589 0.308 Uiso 1 1 calc R . .
H30B H 0.7588 0.6933 0.8350 0.308 Uiso 1 1 calc R . .
H30C H 0.7421 0.6551 0.8688 0.308 Uiso 1 1 calc R . .
C31 C 0.72473(10) 0.7627(5) 0.7441(4) 0.163(3) Uani 1 1 d . . .
H31A H 0.7241 0.8164 0.7630 0.244 Uiso 1 1 calc R . .
H31B H 0.7113 0.7571 0.7112 0.244 Uiso 1 1 calc R . .
H31C H 0.7386 0.7606 0.7312 0.244 Uiso 1 1 calc R . .
C32 C 0.68627(9) 0.4826(4) 0.9369(2) 0.0661(15) Uani 1 1 d . . .
C33 C 0.70358(10) 0.5158(4) 0.9851(2) 0.0871(18) Uani 1 1 d . . .
C34 C 0.70394(10) 0.4833(5) 1.0397(3) 0.121(3) Uani 1 1 d . . .
H34A H 0.7149 0.5044 1.0723 0.145 Uiso 1 1 calc R . .
C35 C 0.68874(13) 0.4218(5) 1.0469(3) 0.134(3) Uani 1 1 d . . .
H35A H 0.6902 0.3985 1.0835 0.161 Uiso 1 1 calc R . .
C36 C 0.67102(10) 0.3938(4) 0.9990(3) 0.104(2) Uani 1 1 d . . .
H36A H 0.6601 0.3549 1.0047 0.125 Uiso 1 1 calc R . .
C37 C 0.66938(9) 0.4229(4) 0.9433(2) 0.0731(16) Uani 1 1 d . . .
C38 C 0.72114(10) 0.5845(5) 0.9821(2) 0.109(2) Uani 1 1 d . . .
H38A H 0.7194 0.5961 0.9409 0.131 Uiso 1 1 calc R . .
C39 C 0.74610(10) 0.5530(5) 1.0084(3) 0.165(3) Uani 1 1 d . . .
H39A H 0.7568 0.5977 1.0061 0.248 Uiso 1 1 calc R . .
H39B H 0.7489 0.5039 0.9872 0.248 Uiso 1 1 calc R . .
H39C H 0.7482 0.5377 1.0483 0.248 Uiso 1 1 calc R . .
C40 C 0.71642(11) 0.6692(5) 1.0101(3) 0.152(3) Uani 1 1 d . . .
H40A H 0.7007 0.6869 0.9927 0.228 Uiso 1 1 calc R . .
H40B H 0.7269 0.7125 1.0040 0.228 Uiso 1 1 calc R . .
H40C H 0.7188 0.6607 1.0510 0.228 Uiso 1 1 calc R . .
C41 C 0.65036(9) 0.3904(4) 0.8924(2) 0.0759(15) Uani 1 1 d . . .
H41A H 0.6495 0.4301 0.8603 0.091 Uiso 1 1 calc R . .
C42 C 0.65549(10) 0.3033(4) 0.8718(3) 0.142(3) Uani 1 1 d . . .
H42A H 0.6704 0.3042 0.8642 0.213 Uiso 1 1 calc R . .
H42B H 0.6437 0.2887 0.8369 0.213 Uiso 1 1 calc R . .
H42C H 0.6556 0.2615 0.9013 0.213 Uiso 1 1 calc R . .
C43 C 0.62685(8) 0.3919(3) 0.9037(2) 0.0891(17) Uani 1 1 d . . .
H43A H 0.6239 0.4480 0.9165 0.134 Uiso 1 1 calc R . .
H43B H 0.6265 0.3507 0.9331 0.134 Uiso 1 1 calc R . .
H43C H 0.6151 0.3781 0.8685 0.134 Uiso 1 1 calc R . .
C44 C 0.56403(8) 0.5346(3) 0.6810(2) 0.0486(12) Uani 1 1 d . . .
C45 C 0.54174(8) 0.4918(3) 0.6465(2) 0.0611(13) Uani 1 1 d . . .
C46 C 0.52414(9) 0.4692(3) 0.6717(2) 0.0765(16) Uani 1 1 d . . .
H46A H 0.5261 0.4814 0.7107 0.092 Uiso 1 1 calc R . .
C47 C 0.50393(10) 0.4291(4) 0.6404(3) 0.101(2) Uani 1 1 d . . .
H47A H 0.4926 0.4141 0.6585 0.121 Uiso 1 1 calc R . .
C48 C 0.50063(12) 0.4117(4) 0.5834(4) 0.117(3) Uani 1 1 d . . .
H48A H 0.4870 0.3854 0.5621 0.141 Uiso 1 1 calc R . .
C49 C 0.51767(13) 0.4332(4) 0.5572(3) 0.104(2) Uani 1 1 d . . .
H49A H 0.5155 0.4201 0.5182 0.125 Uiso 1 1 calc R . .
C50 C 0.53800(9) 0.4740(3) 0.5875(2) 0.0762(16) Uani 1 1 d . . .
H50A H 0.5491 0.4895 0.5687 0.091 Uiso 1 1 calc R . .
C51 C 0.56856(7) 0.4458(4) 0.7674(2) 0.0529(13) Uani 1 1 d . . .
C52 C 0.56990(8) 0.3598(4) 0.7523(2) 0.0594(14) Uani 1 1 d . . .
C53 C 0.56487(8) 0.2975(3) 0.7879(3) 0.0784(16) Uani 1 1 d . . .
H53A H 0.5657 0.2402 0.7779 0.094 Uiso 1 1 calc R . .
C54 C 0.55877(9) 0.3173(4) 0.8372(3) 0.0869(18) Uani 1 1 d . . .
H54A H 0.5552 0.2742 0.8601 0.104 Uiso 1 1 calc R . .
C55 C 0.55791(8) 0.4009(4) 0.8526(2) 0.0736(16) Uani 1 1 d . . .
H55A H 0.5538 0.4140 0.8863 0.088 Uiso 1 1 calc R . .
C56 C 0.56300(7) 0.4672(4) 0.8197(2) 0.0576(13) Uani 1 1 d . . .
C57 C 0.57750(9) 0.3312(3) 0.6996(2) 0.0738(15) Uani 1 1 d . . .
H57A H 0.5801 0.3826 0.6787 0.089 Uiso 1 1 calc R . .
C58 C 0.55865(9) 0.2769(3) 0.6578(2) 0.1034(19) Uani 1 1 d . . .
H58A H 0.5445 0.3094 0.6456 0.155 Uiso 1 1 calc R . .
H58B H 0.5559 0.2260 0.6773 0.155 Uiso 1 1 calc R . .
H58C H 0.5638 0.2616 0.6245 0.155 Uiso 1 1 calc R . .
C59 C 0.60025(9) 0.2808(4) 0.7170(2) 0.1034(19) Uani 1 1 d . . .
H59A H 0.6121 0.3149 0.7425 0.155 Uiso 1 1 calc R . .
H59B H 0.6049 0.2667 0.6829 0.155 Uiso 1 1 calc R . .
H59C H 0.5980 0.2292 0.7365 0.155 Uiso 1 1 calc R . .
C60 C 0.56169(9) 0.5590(4) 0.8383(2) 0.0734(16) Uani 1 1 d . . .
H60A H 0.5728 0.5909 0.8230 0.088 Uiso 1 1 calc R . .
C61 C 0.53804(10) 0.5993(4) 0.8109(3) 0.113(2) Uani 1 1 d . . .
H61A H 0.5339 0.5911 0.7696 0.170 Uiso 1 1 calc R . .
H61B H 0.5387 0.6594 0.8194 0.170 Uiso 1 1 calc R . .
H61C H 0.5266 0.5727 0.8264 0.170 Uiso 1 1 calc R . .
C62 C 0.56918(11) 0.5724(4) 0.9034(2) 0.130(2) Uani 1 1 d . . .
H62A H 0.5844 0.5483 0.9193 0.195 Uiso 1 1 calc R . .
H62B H 0.5583 0.5449 0.9204 0.195 Uiso 1 1 calc R . .
H62C H 0.5696 0.6326 0.9117 0.195 Uiso 1 1 calc R . .
C63 C 0.56645(9) 0.6351(3) 0.6045(2) 0.0620(14) Uani 1 1 d . . .
C64 C 0.54658(10) 0.6879(4) 0.5908(2) 0.0705(15) Uani 1 1 d . . .
C65 C 0.54045(10) 0.7282(4) 0.5371(3) 0.0963(19) Uani 1 1 d . . .
H65A H 0.5271 0.7620 0.5273 0.116 Uiso 1 1 calc R . .
C66 C 0.55311(14) 0.7203(5) 0.4984(3) 0.112(2) Uani 1 1 d . . .
H66A H 0.5485 0.7488 0.4629 0.135 Uiso 1 1 calc R . .
C67 C 0.57289(12) 0.6695(5) 0.5117(3) 0.100(2) Uani 1 1 d . . .
H67A H 0.5815 0.6633 0.4851 0.120 Uiso 1 1 calc R . .
C68 C 0.57992(10) 0.6273(4) 0.5656(2) 0.0756(16) Uani 1 1 d . . .
C69 C 0.53244(9) 0.7062(4) 0.6322(2) 0.0832(17) Uani 1 1 d . . .
H69A H 0.5388 0.6716 0.6671 0.100 Uiso 1 1 calc R . .
C70 C 0.50643(9) 0.6810(4) 0.6067(2) 0.109(2) Uani 1 1 d . . .
H70A H 0.5054 0.6213 0.5969 0.164 Uiso 1 1 calc R . .
H70B H 0.4997 0.7143 0.5725 0.164 Uiso 1 1 calc R . .
H70C H 0.4981 0.6919 0.6350 0.164 Uiso 1 1 calc R . .
C71 C 0.53414(10) 0.8009(4) 0.6508(2) 0.121(2) Uani 1 1 d . . .
H71A H 0.5502 0.8160 0.6673 0.182 Uiso 1 1 calc R . .
H71B H 0.5257 0.8095 0.6792 0.182 Uiso 1 1 calc R . .
H71C H 0.5276 0.8363 0.6175 0.182 Uiso 1 1 calc R . .
C72 C 0.60215(11) 0.5741(5) 0.5815(2) 0.096(2) Uani 1 1 d . . .
H72A H 0.6088 0.5838 0.6233 0.115 Uiso 1 1 calc R . .
C73 C 0.59857(12) 0.4776(5) 0.5760(3) 0.150(3) Uani 1 1 d . . .
H73A H 0.6134 0.4493 0.5884 0.225 Uiso 1 1 calc R . .
H73B H 0.5911 0.4632 0.5363 0.225 Uiso 1 1 calc R . .
H73C H 0.5889 0.4595 0.5999 0.225 Uiso 1 1 calc R . .
C74 C 0.62088(10) 0.6025(5) 0.5548(3) 0.164(3) Uani 1 1 d . . .
H74A H 0.6229 0.6633 0.5592 0.246 Uiso 1 1 calc R . .
H74B H 0.6165 0.5882 0.5142 0.246 Uiso 1 1 calc R . .
H74C H 0.6352 0.5742 0.5738 0.246 Uiso 1 1 calc R . .
C75 C 0.62403(7) 0.9237(3) 0.8749(2) 0.0556(13) Uani 1 1 d . . .
C76 C 0.62031(8) 1.0056(4) 0.9040(2) 0.0632(14) Uani 1 1 d . . .
C77 C 0.61138(9) 1.0782(4) 0.8729(2) 0.0763(16) Uani 1 1 d . . .
H77A H 0.6079 1.0768 0.8325 0.092 Uiso 1 1 calc R . .
C78 C 0.60757(10) 1.1518(4) 0.8995(3) 0.0934(19) Uani 1 1 d . . .
H78A H 0.6013 1.1995 0.8774 0.112 Uiso 1 1 calc R . .
C79 C 0.61296(11) 1.1549(4) 0.9586(4) 0.110(2) Uani 1 1 d . . .
H79A H 0.6106 1.2053 0.9769 0.132 Uiso 1 1 calc R . .
C80 C 0.62180(11) 1.0839(5) 0.9915(3) 0.106(2) Uani 1 1 d . . .
H80A H 0.6251 1.0858 1.0318 0.128 Uiso 1 1 calc R . .
C81 C 0.62582(9) 1.0093(4) 0.9640(2) 0.0822(17) Uani 1 1 d . . .
H81A H 0.6322 0.9617 0.9861 0.099 Uiso 1 1 calc R . .
C82 C 0.63948(9) 0.9965(3) 0.8029(2) 0.0578(13) Uani 1 1 d . . .
C83 C 0.65993(9) 1.0395(4) 0.8318(2) 0.0672(14) Uani 1 1 d . . .
C84 C 0.66621(9) 1.1104(4) 0.8054(3) 0.0876(17) Uani 1 1 d . . .
H84A H 0.6792 1.1418 0.8248 0.105 Uiso 1 1 calc R . .
C85 C 0.65310(13) 1.1361(4) 0.7493(3) 0.101(2) Uani 1 1 d . . .
H85A H 0.6574 1.1841 0.7318 0.121 Uiso 1 1 calc R . .
C86 C 0.63411(11) 1.0899(4) 0.7213(3) 0.0868(18) Uani 1 1 d . . .
H86A H 0.6256 1.1064 0.6842 0.104 Uiso 1 1 calc R . .
C87 C 0.62713(9) 1.0198(4) 0.7460(3) 0.0670(14) Uani 1 1 d . . .
C88 C 0.67574(10) 1.0096(4) 0.8901(3) 0.0932(18) Uani 1 1 d . . .
H88A H 0.6677 0.9628 0.9037 0.112 Uiso 1 1 calc R . .
C89 C 0.68016(10) 1.0796(4) 0.9364(3) 0.131(2) Uani 1 1 d . . .
H89A H 0.6898 1.0574 0.9724 0.197 Uiso 1 1 calc R . .
H89B H 0.6656 1.0983 0.9418 0.197 Uiso 1 1 calc R . .
H89C H 0.6878 1.1271 0.9242 0.197 Uiso 1 1 calc R . .
C90 C 0.69826(9) 0.9731(4) 0.8819(3) 0.133(3) Uani 1 1 d . . .
H90A H 0.7079 0.9532 0.9186 0.199 Uiso 1 1 calc R . .
H90B H 0.7063 1.0168 0.8670 0.199 Uiso 1 1 calc R . .
H90C H 0.6947 0.9262 0.8550 0.199 Uiso 1 1 calc R . .
C91 C 0.60601(11) 0.9706(4) 0.7124(2) 0.0873(17) Uani 1 1 d U . .
H91A H 0.6060 0.9170 0.7336 0.105 Uiso 1 1 calc R . .
C92 C 0.58378(11) 1.0137(5) 0.7097(3) 0.167(3) Uani 1 1 d . . .
H92A H 0.5831 1.0265 0.7484 0.251 Uiso 1 1 calc R . .
H92B H 0.5711 0.9768 0.6911 0.251 Uiso 1 1 calc R . .
H92C H 0.5827 1.0659 0.6880 0.251 Uiso 1 1 calc R . .
C93 C 0.60636(11) 0.9460(5) 0.6521(3) 0.174(3) Uani 1 1 d U . .
H93A H 0.5925 0.9144 0.6338 0.261 Uiso 1 1 calc R . .
H93B H 0.6198 0.9111 0.6541 0.261 Uiso 1 1 calc R . .
H93C H 0.6070 0.9967 0.6300 0.261 Uiso 1 1 calc R . .
C94 C 0.60756(12) 0.8316(3) 0.9359(2) 0.0802(17) Uani 1 1 d . . .
C95 C 0.58412(13) 0.8581(4) 0.9267(3) 0.101(2) Uani 1 1 d . . .
C96 C 0.57417(15) 0.8381(6) 0.9711(4) 0.164(4) Uani 1 1 d . . .
H96A H 0.5589 0.8552 0.9673 0.197 Uiso 1 1 calc R . .
C97 C 0.5858(2) 0.7941(7) 1.0208(5) 0.201(5) Uani 1 1 d . . .
H97A H 0.5783 0.7816 1.0491 0.242 Uiso 1 1 calc R . .
C98 C 0.60822(18) 0.7694(5) 1.0276(3) 0.162(3) Uani 1 1 d . . .
H98A H 0.6160 0.7401 1.0612 0.194 Uiso 1 1 calc R . .
C99 C 0.61970(15) 0.7865(4) 0.9864(3) 0.104(2) Uani 1 1 d . . .
C100 C 0.56994(11) 0.9050(4) 0.8747(3) 0.1007(19) Uani 1 1 d . . .
H10A H 0.5800 0.9165 0.8493 0.121 Uiso 1 1 calc R . .
C101 C 0.56148(10) 0.9912(4) 0.8914(3) 0.124(2) Uani 1 1 d . . .
H10G H 0.5746 1.0249 0.9118 0.187 Uiso 1 1 calc R . .
H10H H 0.5514 0.9819 0.9159 0.187 Uiso 1 1 calc R . .
H10I H 0.5531 1.0210 0.8569 0.187 Uiso 1 1 calc R . .
C102 C 0.54938(11) 0.8507(4) 0.8402(3) 0.153(3) Uani 1 1 d . . .
H10D H 0.5551 0.7979 0.8289 0.229 Uiso 1 1 calc R . .
H10E H 0.5410 0.8814 0.8061 0.229 Uiso 1 1 calc R . .
H10F H 0.5392 0.8388 0.8639 0.229 Uiso 1 1 calc R . .
C103 C 0.64452(14) 0.7561(5) 0.9962(3) 0.106(2) Uani 1 1 d . . .
H10B H 0.6485 0.7618 0.9593 0.128 Uiso 1 1 calc R . .
C104 C 0.66141(13) 0.8101(5) 1.0406(3) 0.182(4) Uani 1 1 d . . .
H10M H 0.6595 0.8691 1.0291 0.273 Uiso 1 1 calc R . .
H10N H 0.6770 0.7922 1.0432 0.273 Uiso 1 1 calc R . .
H10O H 0.6584 0.8034 1.0777 0.273 Uiso 1 1 calc R . .
C105 C 0.64735(11) 0.6628(4) 1.0139(2) 0.127(2) Uani 1 1 d . . .
H10J H 0.6368 0.6286 0.9850 0.190 Uiso 1 1 calc R . .
H10K H 0.6440 0.6556 1.0505 0.190 Uiso 1 1 calc R . .
H10L H 0.6630 0.6451 1.0174 0.190 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.344(3) . ?
Y1 N7 2.414(3) . ?
Y1 N2 2.427(4) . ?
Y1 C4 2.541(5) . ?
Y1 C2 2.578(5) . ?
Y1 C5 2.645(4) . ?
Y1 C6 2.700(5) . ?
Y1 C1 2.752(5) . ?
Y1 C13 2.839(5) . ?
Y1 Y2 3.3254(11) . ?
Y1 Y3 3.3549(10) . ?
Y1 H1A 2.58(2) . ?
Y1 H2A 2.51(2) . ?
Y2 N7 2.307(3) . ?
Y2 N4 2.322(3) . ?
Y2 N3 2.399(4) . ?
Y2 C2 2.488(5) . ?
Y2 C3 2.490(6) . ?
Y2 C1 2.657(5) . ?
Y2 C44 2.799(5) . ?
Y2 Y3 3.2631(9) . ?
Y2 H1C 2.51(2) . ?
Y2 H3A 2.34(3) . ?
Y3 N7 2.294(3) . ?
Y3 N5 2.330(4) . ?
Y3 N6 2.413(4) . ?
Y3 C3 2.519(6) . ?
Y3 C4 2.533(5) . ?
Y3 C1 2.641(5) . ?
Y3 C75 2.820(5) . ?
Y3 H1B 2.50(2) . ?
Y3 H4B 2.43(3) . ?
N1 C13 1.349(5) . ?
N1 C20 1.423(5) . ?
N2 C13 1.338(5) . ?
N2 C32 1.416(5) . ?
N3 C44 1.336(5) . ?
N3 C51 1.412(5) . ?
N4 C44 1.317(5) . ?
N4 C63 1.416(5) . ?
N5 C75 1.354(5) . ?
N5 C82 1.423(5) . ?
N6 C75 1.325(5) . ?
N6 C94 1.443(6) . ?
N7 C6 1.391(5) . ?
C1 H1A 0.989(16) . ?
C1 H1B 0.995(16) . ?
C1 H1C 1.013(16) . ?
C2 H2A 0.991(16) . ?
C2 H2B 0.992(16) . ?
C2 H2C 0.971(15) . ?
C3 H3A 0.973(18) . ?
C3 H3B 0.937(17) . ?
C3 H3C 0.947(17) . ?
C4 H4A 0.935(18) . ?
C4 H4B 1.009(17) . ?
C4 H4C 0.975(17) . ?
C5 C6 1.389(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.489(6) . ?
C7 C12 1.374(6) . ?
C7 C8 1.386(6) . ?
C8 C9 1.385(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(8) . ?
C10 H10C 0.9300 . ?
C11 C12 1.376(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.507(7) . ?
C14 C19 1.380(7) . ?
C14 C15 1.415(7) . ?
C15 C16 1.394(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.362(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.394(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.400(6) . ?
C20 C25 1.403(7) . ?
C21 C22 1.399(6) . ?
C21 C26 1.531(6) . ?
C22 C23 1.357(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(7) . ?
C24 H24A 0.9300 . ?
C25 C29 1.561(8) . ?
C26 C28 1.522(6) . ?
C26 C27 1.537(6) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.500(9) . ?
C29 C31 1.516(8) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.415(6) . ?
C32 C33 1.419(6) . ?
C33 C34 1.398(7) . ?
C33 C38 1.518(7) . ?
C34 C35 1.367(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.399(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.387(6) . ?
C36 H36A 0.9300 . ?
C37 C41 1.508(6) . ?
C38 C39 1.532(7) . ?
C38 C40 1.545(8) . ?
C38 H38A 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.503(6) . ?
C41 C42 1.507(6) . ?
C41 H41A 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.517(6) . ?
C45 C46 1.395(6) . ?
C45 C50 1.396(6) . ?
C46 C47 1.384(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.352(8) . ?
C47 H47A 0.9300 . ?
C48 C49 1.379(8) . ?
C48 H48A 0.9300 . ?
C49 C50 1.388(7) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.400(6) . ?
C51 C56 1.423(6) . ?
C52 C53 1.380(6) . ?
C52 C57 1.523(6) . ?
C53 C54 1.366(6) . ?
C53 H53A 0.9300 . ?
C54 C55 1.362(6) . ?
C54 H54A 0.9300 . ?
C55 C56 1.384(6) . ?
C55 H55A 0.9300 . ?
C56 C60 1.511(6) . ?
C57 C59 1.527(6) . ?
C57 C58 1.540(6) . ?
C57 H57A 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C62 1.513(6) . ?
C60 C61 1.521(6) . ?
C60 H60A 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C68 1.396(6) . ?
C63 C64 1.409(6) . ?
C64 C65 1.388(6) . ?
C64 C69 1.497(6) . ?
C65 C66 1.356(7) . ?
C65 H65A 0.9300 . ?
C66 C67 1.387(8) . ?
C66 H66A 0.9300 . ?
C67 C68 1.406(7) . ?
C67 H67A 0.9300 . ?
C68 C72 1.524(7) . ?
C69 C71 1.541(7) . ?
C69 C70 1.557(6) . ?
C69 H69A 0.9800 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C74 1.503(7) . ?
C72 C73 1.524(7) . ?
C72 H72A 0.9800 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.503(6) . ?
C76 C77 1.382(6) . ?
C76 C81 1.384(6) . ?
C77 C78 1.364(6) . ?
C77 H77A 0.9300 . ?
C78 C79 1.364(7) . ?
C78 H78A 0.9300 . ?
C79 C80 1.380(7) . ?
C79 H79A 0.9300 . ?
C80 C81 1.392(7) . ?
C80 H80A 0.9300 . ?
C81 H81A 0.9300 . ?
C82 C83 1.399(6) . ?
C82 C87 1.405(6) . ?
C83 C84 1.380(6) . ?
C83 C88 1.527(7) . ?
C84 C85 1.414(7) . ?
C84 H84A 0.9300 . ?
C85 C86 1.357(7) . ?
C85 H85A 0.9300 . ?
C86 C87 1.365(6) . ?
C86 H86A 0.9300 . ?
C87 C91 1.508(6) . ?
C88 C90 1.524(7) . ?
C88 C89 1.528(7) . ?
C88 H88A 0.9800 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.476(7) . ?
C91 C93 1.500(7) . ?
C91 H91A 0.9800 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C99 1.415(7) . ?
C94 C95 1.419(7) . ?
C95 C96 1.392(8) . ?
C95 C100 1.492(8) . ?
C96 C97 1.382(10) . ?
C96 H96A 0.9300 . ?
C97 C98 1.364(10) . ?
C97 H97A 0.9300 . ?
C98 C99 1.376(8) . ?
C98 H98A 0.9300 . ?
C99 C103 1.514(8) . ?
C100 C101 1.531(7) . ?
C100 C102 1.535(7) . ?
C100 H10A 0.9800 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 C104 1.506(8) . ?
C103 C105 1.514(7) . ?
C103 H10B 0.9800 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?

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
N1 Y1 N7 135.54(13) . . ?
N1 Y1 N2 56.19(12) . . ?
N7 Y1 N2 168.06(12) . . ?
N1 Y1 C4 105.11(15) . . ?
N7 Y1 C4 82.76(15) . . ?
N2 Y1 C4 91.94(15) . . ?
N1 Y1 C2 103.06(14) . . ?
N7 Y1 C2 83.99(14) . . ?
N2 Y1 C2 95.69(14) . . ?
C4 Y1 C2 150.19(16) . . ?
N1 Y1 C5 80.81(14) . . ?
N7 Y1 C5 57.09(13) . . ?
N2 Y1 C5 134.64(14) . . ?
C4 Y1 C5 114.65(18) . . ?
C2 Y1 C5 79.29(16) . . ?
N1 Y1 C6 104.62(15) . . ?
N7 Y1 C6 30.92(11) . . ?
N2 Y1 C6 160.58(13) . . ?
C4 Y1 C6 90.54(18) . . ?
C2 Y1 C6 91.66(15) . . ?
C5 Y1 C6 30.10(12) . . ?
N1 Y1 C1 147.56(15) . . ?
N7 Y1 C1 76.89(13) . . ?
N2 Y1 C1 91.47(14) . . ?
C4 Y1 C1 75.77(16) . . ?
C2 Y1 C1 75.27(15) . . ?
C5 Y1 C1 129.14(15) . . ?
C6 Y1 C1 107.80(15) . . ?
N1 Y1 C13 28.15(11) . . ?
N7 Y1 C13 163.67(13) . . ?
N2 Y1 C13 28.06(11) . . ?
C4 Y1 C13 100.36(15) . . ?
C2 Y1 C13 99.83(15) . . ?
C5 Y1 C13 107.75(15) . . ?
C6 Y1 C13 132.76(15) . . ?
C1 Y1 C13 119.44(15) . . ?
N1 Y1 Y2 147.53(9) . . ?
N7 Y1 Y2 43.92(8) . . ?
N2 Y1 Y2 129.10(9) . . ?
C4 Y1 Y2 106.53(12) . . ?
C2 Y1 Y2 47.80(11) . . ?
C5 Y1 Y2 79.63(10) . . ?
C6 Y1 Y2 68.15(10) . . ?
C1 Y1 Y2 50.78(10) . . ?
C13 Y1 Y2 145.95(10) . . ?
N1 Y1 Y3 150.54(9) . . ?
N7 Y1 Y3 43.13(8) . . ?
N2 Y1 Y3 126.40(9) . . ?
C4 Y1 Y3 48.50(12) . . ?
C2 Y1 Y3 105.60(11) . . ?
C5 Y1 Y3 97.87(12) . . ?
C6 Y1 Y3 68.08(12) . . ?
C1 Y1 Y3 50.06(11) . . ?
C13 Y1 Y3 146.72(10) . . ?
Y2 Y1 Y3 58.478(17) . . ?
N1 Y1 H1A 126.6(4) . . ?
N7 Y1 H1A 97.8(4) . . ?
N2 Y1 H1A 70.4(4) . . ?
C4 Y1 H1A 76.1(7) . . ?
C2 Y1 H1A 79.5(7) . . ?
C5 Y1 H1A 148.6(5) . . ?
C6 Y1 H1A 128.7(4) . . ?
C1 Y1 H1A 21.1(4) . . ?
C13 Y1 H1A 98.5(4) . . ?
Y2 Y1 H1A 69.0(5) . . ?
Y3 Y1 H1A 66.2(5) . . ?
N1 Y1 H2A 81.3(4) . . ?
N7 Y1 H2A 103.2(5) . . ?
N2 Y1 H2A 79.3(6) . . ?
C4 Y1 H2A 163.9(7) . . ?
C2 Y1 H2A 22.4(4) . . ?
C5 Y1 H2A 80.7(7) . . ?
C6 Y1 H2A 102.2(7) . . ?
C1 Y1 H2A 90.9(6) . . ?
C13 Y1 H2A 78.2(4) . . ?
Y2 Y1 H2A 70.2(4) . . ?
Y3 Y1 H2A 127.8(4) . . ?
H1A Y1 H2A 88.3(10) . . ?
N7 Y2 N4 121.00(13) . . ?
N7 Y2 N3 176.75(12) . . ?
N4 Y2 N3 56.32(12) . . ?
N7 Y2 C2 88.31(14) . . ?
N4 Y2 C2 111.82(14) . . ?
N3 Y2 C2 91.17(14) . . ?
N7 Y2 C3 83.55(17) . . ?
N4 Y2 C3 91.20(16) . . ?
N3 Y2 C3 98.13(16) . . ?
C2 Y2 C3 156.48(18) . . ?
N7 Y2 C1 80.63(13) . . ?
N4 Y2 C1 155.12(13) . . ?
N3 Y2 C1 102.41(13) . . ?
C2 Y2 C1 78.50(15) . . ?
C3 Y2 C1 78.42(18) . . ?
N7 Y2 C44 148.73(13) . . ?
N4 Y2 C44 27.86(11) . . ?
N3 Y2 C44 28.49(11) . . ?
C2 Y2 C44 102.06(14) . . ?
C3 Y2 C44 96.22(16) . . ?
C1 Y2 C44 130.12(14) . . ?
N7 Y2 Y3 44.66(8) . . ?
N4 Y2 Y3 134.21(10) . . ?
N3 Y2 Y3 138.32(8) . . ?
C2 Y2 Y3 110.63(11) . . ?
C3 Y2 Y3 49.73(14) . . ?
C1 Y2 Y3 51.75(11) . . ?
C44 Y2 Y3 145.93(9) . . ?
N7 Y2 Y1 46.54(8) . . ?
N4 Y2 Y1 150.34(8) . . ?
N3 Y2 Y1 134.61(9) . . ?
C2 Y2 Y1 50.16(11) . . ?
C3 Y2 Y1 110.70(14) . . ?
C1 Y2 Y1 53.36(10) . . ?
C44 Y2 Y1 152.21(9) . . ?
Y3 Y2 Y1 61.212(16) . . ?
N7 Y2 H1C 103.0(4) . . ?
N4 Y2 H1C 134.4(4) . . ?
N3 Y2 H1C 80.0(4) . . ?
C2 Y2 H1C 78.7(7) . . ?
C3 Y2 H1C 81.7(7) . . ?
C1 Y2 H1C 22.4(4) . . ?
C44 Y2 H1C 107.9(4) . . ?
Y3 Y2 H1C 70.7(5) . . ?
Y1 Y2 H1C 70.7(5) . . ?
N7 Y2 H3A 104.4(6) . . ?
N4 Y2 H3A 72.3(8) . . ?
N3 Y2 H3A 76.8(6) . . ?
C2 Y2 H3A 162.4(11) . . ?
C3 Y2 H3A 23.0(4) . . ?
C1 Y2 H3A 91.4(10) . . ?
C44 Y2 H3A 73.4(5) . . ?
Y3 Y2 H3A 72.5(4) . . ?
Y1 Y2 H3A 132.9(5) . . ?
H1C Y2 H3A 86.6(13) . . ?
N7 Y3 N5 126.12(13) . . ?
N7 Y3 N6 171.72(12) . . ?
N5 Y3 N6 56.48(13) . . ?
N7 Y3 C3 83.16(16) . . ?
N5 Y3 C3 102.73(16) . . ?
N6 Y3 C3 88.59(16) . . ?
N7 Y3 C4 85.38(15) . . ?
N5 Y3 C4 102.13(15) . . ?
N6 Y3 C4 101.97(15) . . ?
C3 Y3 C4 154.84(19) . . ?
N7 Y3 C1 81.22(13) . . ?
N5 Y3 C1 152.67(14) . . ?
N6 Y3 C1 96.47(14) . . ?
C3 Y3 C1 78.22(18) . . ?
C4 Y3 C1 77.94(17) . . ?
N7 Y3 C75 153.88(14) . . ?
N5 Y3 C75 28.50(12) . . ?
N6 Y3 C75 27.98(11) . . ?
C3 Y3 C75 96.22(16) . . ?
C4 Y3 C75 103.80(15) . . ?
C1 Y3 C75 124.37(15) . . ?
N7 Y3 Y2 44.98(8) . . ?
N5 Y3 Y2 145.97(8) . . ?
N6 Y3 Y2 127.77(10) . . ?
C3 Y3 Y2 48.96(13) . . ?
C4 Y3 Y2 108.57(12) . . ?
C1 Y3 Y2 52.20(11) . . ?
C75 Y3 Y2 144.69(9) . . ?
N7 Y3 Y1 46.01(8) . . ?
N5 Y3 Y1 144.62(9) . . ?
N6 Y3 Y1 137.68(10) . . ?
C3 Y3 Y1 109.03(13) . . ?
C4 Y3 Y1 48.72(12) . . ?
C1 Y3 Y1 53.03(10) . . ?
C75 Y3 Y1 151.98(9) . . ?
Y2 Y3 Y1 60.31(2) . . ?
N7 Y3 H1B 103.2(4) . . ?
N5 Y3 H1B 130.7(4) . . ?
N6 Y3 H1B 74.4(4) . . ?
C3 Y3 H1B 78.4(8) . . ?
C4 Y3 H1B 82.5(8) . . ?
C1 Y3 H1B 22.1(4) . . ?
C75 Y3 H1B 102.3(4) . . ?
Y2 Y3 H1B 69.0(6) . . ?
Y1 Y3 H1B 72.2(5) . . ?
N7 Y3 H4B 107.2(5) . . ?
N5 Y3 H4B 82.4(6) . . ?
N6 Y3 H4B 80.7(5) . . ?
C3 Y3 H4B 162.9(9) . . ?
C4 Y3 H4B 23.4(4) . . ?
C1 Y3 H4B 89.7(8) . . ?
C75 Y3 H4B 80.5(4) . . ?
Y2 Y3 H4B 130.5(5) . . ?
Y1 Y3 H4B 71.8(4) . . ?
H1B Y3 H4B 85.8(12) . . ?
C13 N1 C20 124.1(4) . . ?
C13 N1 Y1 96.8(3) . . ?
C20 N1 Y1 138.2(3) . . ?
C13 N2 C32 123.4(4) . . ?
C13 N2 Y1 93.4(3) . . ?
C32 N2 Y1 142.7(3) . . ?
C44 N3 C51 125.4(4) . . ?
C44 N3 Y2 92.6(3) . . ?
C51 N3 Y2 140.1(3) . . ?
C44 N4 C63 127.1(4) . . ?
C44 N4 Y2 96.6(3) . . ?
C63 N4 Y2 136.0(3) . . ?
C75 N5 C82 123.9(4) . . ?
C75 N5 Y3 96.3(3) . . ?
C82 N5 Y3 139.4(3) . . ?
C75 N6 C94 124.0(4) . . ?
C75 N6 Y3 93.4(3) . . ?
C94 N6 Y3 140.6(3) . . ?
C6 N7 Y3 136.0(3) . . ?
C6 N7 Y2 133.4(3) . . ?
Y3 N7 Y2 90.36(12) . . ?
C6 N7 Y1 86.0(3) . . ?
Y3 N7 Y1 90.87(11) . . ?
Y2 N7 Y1 89.55(12) . . ?
Y3 C1 Y2 76.04(13) . . ?
Y3 C1 Y1 76.92(12) . . ?
Y2 C1 Y1 75.86(12) . . ?
Y3 C1 H1A 124.9(18) . . ?
Y2 C1 H1A 132.0(18) . . ?
Y1 C1 H1A 69.8(14) . . ?
Y3 C1 H1B 70.9(15) . . ?
Y2 C1 H1B 124.6(18) . . ?
Y1 C1 H1B 134.0(19) . . ?
H1A C1 H1B 103(2) . . ?
Y3 C1 H1C 131.1(17) . . ?
Y2 C1 H1C 70.5(14) . . ?
Y1 C1 H1C 125.6(17) . . ?
H1A C1 H1C 104(2) . . ?
H1B C1 H1C 100.3(19) . . ?
Y2 C2 Y1 82.04(15) . . ?
Y2 C2 H2A 156.9(15) . . ?
Y1 C2 H2A 75.1(14) . . ?
Y2 C2 H2B 97.2(15) . . ?
Y1 C2 H2B 130.1(15) . . ?
H2A C2 H2B 100(2) . . ?
Y2 C2 H2C 87.4(14) . . ?
Y1 C2 H2C 126.7(16) . . ?
H2A C2 H2C 104(2) . . ?
H2B C2 H2C 103(2) . . ?
Y2 C3 Y3 81.31(16) . . ?
Y2 C3 H3A 70.0(18) . . ?
Y3 C3 H3A 150.3(18) . . ?
Y2 C3 H3B 133(2) . . ?
Y3 C3 H3B 86(2) . . ?
H3A C3 H3B 108(2) . . ?
Y2 C3 H3C 115(2) . . ?
Y3 C3 H3C 91(2) . . ?
H3A C3 H3C 107(2) . . ?
H3B C3 H3C 111(3) . . ?
Y3 C4 Y1 82.78(15) . . ?
Y3 C4 H4A 116(2) . . ?
Y1 C4 H4A 95(2) . . ?
Y3 C4 H4B 72.4(15) . . ?
Y1 C4 H4B 153.2(16) . . ?
H4A C4 H4B 105(2) . . ?
Y3 C4 H4C 135(2) . . ?
Y1 C4 H4C 88(2) . . ?
H4A C4 H4C 109(2) . . ?
H4B C4 H4C 102(2) . . ?
C6 C5 Y1 77.1(3) . . ?
C6 C5 H5A 115.7 . . ?
Y1 C5 H5A 115.7 . . ?
C6 C5 H5B 115.7 . . ?
Y1 C5 H5B 115.7 . . ?
H5A C5 H5B 112.7 . . ?
C5 C6 N7 121.6(5) . . ?
C5 C6 C7 118.1(5) . . ?
N7 C6 C7 120.2(5) . . ?
C5 C6 Y1 72.8(3) . . ?
N7 C6 Y1 63.1(2) . . ?
C7 C6 Y1 136.2(3) . . ?
C12 C7 C8 118.1(5) . . ?
C12 C7 C6 122.0(5) . . ?
C8 C7 C6 119.8(6) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 H10C 120.4 . . ?
C11 C10 H10C 120.4 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C7 C12 C11 122.4(6) . . ?
C7 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
N2 C13 N1 113.6(4) . . ?
N2 C13 C14 123.6(5) . . ?
N1 C13 C14 122.7(4) . . ?
N2 C13 Y1 58.6(2) . . ?
N1 C13 Y1 55.1(2) . . ?
C14 C13 Y1 175.1(3) . . ?
C19 C14 C15 118.9(6) . . ?
C19 C14 C13 121.2(5) . . ?
C15 C14 C13 119.8(6) . . ?
C16 C15 C14 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.7(8) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C14 C19 C18 121.5(6) . . ?
C14 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C21 C20 C25 121.2(5) . . ?
C21 C20 N1 120.8(5) . . ?
C25 C20 N1 117.9(5) . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 C26 118.0(5) . . ?
C20 C21 C26 123.6(5) . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 C20 117.4(6) . . ?
C24 C25 C29 120.8(6) . . ?
C20 C25 C29 121.8(5) . . ?
C28 C26 C21 109.9(4) . . ?
C28 C26 C27 110.6(5) . . ?
C21 C26 C27 113.5(4) . . ?
C28 C26 H26A 107.5 . . ?
C21 C26 H26A 107.5 . . ?
C27 C26 H26A 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 113.3(7) . . ?
C30 C29 C25 110.3(7) . . ?
C31 C29 C25 111.5(6) . . ?
C30 C29 H29A 107.1 . . ?
C31 C29 H29A 107.1 . . ?
C25 C29 H29A 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 N2 118.1(5) . . ?
C37 C32 C33 122.3(5) . . ?
N2 C32 C33 119.6(5) . . ?
C34 C33 C32 116.7(6) . . ?
C34 C33 C38 118.0(5) . . ?
C32 C33 C38 125.3(5) . . ?
C35 C34 C33 122.3(6) . . ?
C35 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C37 C36 C35 121.5(6) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C36 C37 C32 117.3(5) . . ?
C36 C37 C41 120.3(5) . . ?
C32 C37 C41 122.4(5) . . ?
C33 C38 C39 111.2(6) . . ?
C33 C38 C40 111.9(5) . . ?
C39 C38 C40 111.7(5) . . ?
C33 C38 H38A 107.2 . . ?
C39 C38 H38A 107.2 . . ?
C40 C38 H38A 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 111.0(5) . . ?
C43 C41 C37 112.5(4) . . ?
C42 C41 C37 113.2(5) . . ?
C43 C41 H41A 106.5 . . ?
C42 C41 H41A 106.5 . . ?
C37 C41 H41A 106.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 N3 114.3(4) . . ?
N4 C44 C45 123.0(4) . . ?
N3 C44 C45 122.7(4) . . ?
N4 C44 Y2 55.5(2) . . ?
N3 C44 Y2 58.9(2) . . ?
C45 C44 Y2 176.9(3) . . ?
C46 C45 C50 117.3(5) . . ?
C46 C45 C44 122.1(5) . . ?
C50 C45 C44 120.7(5) . . ?
C47 C46 C45 122.1(5) . . ?
C47 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 119.4(7) . . ?
C47 C48 H48A 120.3 . . ?
C49 C48 H48A 120.3 . . ?
C48 C49 C50 121.6(6) . . ?
C48 C49 H49A 119.2 . . ?
C50 C49 H49A 119.2 . . ?
C49 C50 C45 119.6(5) . . ?
C49 C50 H50A 120.2 . . ?
C45 C50 H50A 120.2 . . ?
C52 C51 N3 124.1(4) . . ?
C52 C51 C56 119.8(5) . . ?
N3 C51 C56 115.9(5) . . ?
C53 C52 C51 118.7(5) . . ?
C53 C52 C57 118.1(5) . . ?
C51 C52 C57 123.1(5) . . ?
C54 C53 C52 122.0(5) . . ?
C54 C53 H53A 119.0 . . ?
C52 C53 H53A 119.0 . . ?
C55 C54 C53 119.4(5) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 122.3(5) . . ?
C54 C55 H55A 118.9 . . ?
C56 C55 H55A 118.9 . . ?
C55 C56 C51 117.8(5) . . ?
C55 C56 C60 120.4(5) . . ?
C51 C56 C60 121.8(5) . . ?
C52 C57 C59 111.9(4) . . ?
C52 C57 C58 111.6(4) . . ?
C59 C57 C58 109.3(4) . . ?
C52 C57 H57A 108.0 . . ?
C59 C57 H57A 108.0 . . ?
C58 C57 H57A 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 C62 114.2(5) . . ?
C56 C60 C61 112.5(4) . . ?
C62 C60 C61 111.3(5) . . ?
C56 C60 H60A 106.0 . . ?
C62 C60 H60A 106.0 . . ?
C61 C60 H60A 106.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.1(5) . . ?
C68 C63 N4 117.3(5) . . ?
C64 C63 N4 122.4(5) . . ?
C65 C64 C63 118.1(5) . . ?
C65 C64 C69 118.3(6) . . ?
C63 C64 C69 123.5(5) . . ?
C66 C65 C64 122.6(6) . . ?
C66 C65 H65A 118.7 . . ?
C64 C65 H65A 118.7 . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 H66A 120.1 . . ?
C67 C66 H66A 120.1 . . ?
C66 C67 C68 120.0(6) . . ?
C66 C67 H67A 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C63 C68 C67 119.4(6) . . ?
C63 C68 C72 120.4(5) . . ?
C67 C68 C72 120.3(6) . . ?
C64 C69 C71 111.7(5) . . ?
C64 C69 C70 112.2(5) . . ?
C71 C69 C70 109.6(5) . . ?
C64 C69 H69A 107.7 . . ?
C71 C69 H69A 107.7 . . ?
C70 C69 H69A 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C73 111.0(6) . . ?
C74 C72 C68 115.7(6) . . ?
C73 C72 C68 115.2(5) . . ?
C74 C72 H72A 104.4 . . ?
C73 C72 H72A 104.4 . . ?
C68 C72 H72A 104.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N6 C75 N5 113.9(4) . . ?
N6 C75 C76 123.7(4) . . ?
N5 C75 C76 122.4(5) . . ?
N6 C75 Y3 58.7(2) . . ?
N5 C75 Y3 55.2(2) . . ?
C76 C75 Y3 177.6(4) . . ?
C77 C76 C81 118.2(5) . . ?
C77 C76 C75 122.1(5) . . ?
C81 C76 C75 119.7(5) . . ?
C78 C77 C76 121.9(5) . . ?
C78 C77 H77A 119.0 . . ?
C76 C77 H77A 119.0 . . ?
C77 C78 C79 119.6(6) . . ?
C77 C78 H78A 120.2 . . ?
C79 C78 H78A 120.2 . . ?
C78 C79 C80 120.5(6) . . ?
C78 C79 H79A 119.7 . . ?
C80 C79 H79A 119.7 . . ?
C79 C80 C81 119.5(6) . . ?
C79 C80 H80A 120.2 . . ?
C81 C80 H80A 120.2 . . ?
C76 C81 C80 120.2(6) . . ?
C76 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
C83 C82 C87 120.6(5) . . ?
C83 C82 N5 121.7(5) . . ?
C87 C82 N5 117.4(5) . . ?
C84 C83 C82 118.0(5) . . ?
C84 C83 C88 119.1(5) . . ?
C82 C83 C88 122.8(5) . . ?
C83 C84 C85 121.0(6) . . ?
C83 C84 H84A 119.5 . . ?
C85 C84 H84A 119.5 . . ?
C86 C85 C84 119.2(6) . . ?
C86 C85 H85A 120.4 . . ?
C84 C85 H85A 120.4 . . ?
C85 C86 C87 121.8(6) . . ?
C85 C86 H86A 119.1 . . ?
C87 C86 H86A 119.1 . . ?
C86 C87 C82 119.1(5) . . ?
C86 C87 C91 119.2(6) . . ?
C82 C87 C91 121.6(5) . . ?
C90 C88 C83 110.1(5) . . ?
C90 C88 C89 112.3(5) . . ?
C83 C88 C89 112.6(5) . . ?
C90 C88 H88A 107.2 . . ?
C83 C88 H88A 107.2 . . ?
C89 C88 H88A 107.2 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C93 109.1(5) . . ?
C92 C91 C87 113.8(5) . . ?
C93 C91 C87 114.4(5) . . ?
C92 C91 H91A 106.3 . . ?
C93 C91 H91A 106.3 . . ?
C87 C91 H91A 106.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 122.0(6) . . ?
C99 C94 N6 116.1(6) . . ?
C95 C94 N6 121.8(6) . . ?
C96 C95 C94 115.3(7) . . ?
C96 C95 C100 119.0(7) . . ?
C94 C95 C100 125.7(6) . . ?
C97 C96 C95 123.5(9) . . ?
C97 C96 H96A 118.3 . . ?
C95 C96 H96A 118.3 . . ?
C98 C97 C96 119.2(9) . . ?
C98 C97 H97A 120.4 . . ?
C96 C97 H97A 120.4 . . ?
C97 C98 C99 121.9(9) . . ?
C97 C98 H98A 119.0 . . ?
C99 C98 H98A 119.0 . . ?
C98 C99 C94 118.1(7) . . ?
C98 C99 C103 119.4(7) . . ?
C94 C99 C103 122.6(6) . . ?
C95 C100 C101 111.5(6) . . ?
C95 C100 C102 111.4(6) . . ?
C101 C100 C102 110.7(5) . . ?
C95 C100 H10A 107.7 . . ?
C101 C100 H10A 107.7 . . ?
C102 C100 H10A 107.7 . . ?
C100 C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C100 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 C99 111.8(6) . . ?
C104 C103 C105 109.9(6) . . ?
C99 C103 C105 112.0(6) . . ?
C104 C103 H10B 107.7 . . ?
C99 C103 H10B 107.7 . . ?
C105 C103 H10B 107.7 . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.064

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.485 1195 270 ' '
2 0.296 0.107 0.888 67 8 ' '
3 0.704 0.107 0.612 67 7 ' '
4 0.360 0.059 0.900 7 1 ' '
5 0.640 0.059 0.600 7 0 ' '
6 0.254 0.123 0.604 18 2 ' '
7 0.746 0.123 0.896 18 2 ' '
8 0.000 0.500 0.037 1195 270 ' '
9 0.204 0.393 0.112 67 8 ' '
10 0.796 0.393 0.388 67 8 ' '
11 0.246 0.377 0.396 18 2 ' '
12 0.754 0.377 0.104 18 2 ' '
13 0.140 0.440 0.100 7 0 ' '
14 0.860 0.440 0.400 7 1 ' '
15 0.204 0.607 0.612 67 7 ' '
16 0.796 0.607 0.888 67 8 ' '
17 0.140 0.559 0.600 7 0 ' '
18 0.860 0.559 0.900 7 1 ' '
19 0.246 0.623 0.896 18 2 ' '
20 0.754 0.623 0.604 18 2 ' '
21 0.296 0.893 0.388 67 8 ' '
22 0.704 0.893 0.112 67 8 ' '
23 0.254 0.877 0.104 18 2 ' '
24 0.746 0.877 0.396 18 2 ' '
25 0.360 0.940 0.400 7 1 ' '
26 0.640 0.940 0.100 7 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Complex4a
_database_code_depnum_ccdc_archive 'CCDC 845815'
#TrackingRef 'Complex 4a.cif'


_audit_update_record             
;
2011-09-23 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H145 N6 Si Y3'
_chemical_formula_weight         1834.13

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.250(6)
_cell_length_b                   18.607(7)
_cell_length_c                   22.153(8)
_cell_angle_alpha                78.152(6)
_cell_angle_beta                 79.357(5)
_cell_angle_gamma                62.000(5)
_cell_volume                     6466(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4621
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      18.66

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26976
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.2196
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22355
_reflns_number_gt                7709
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F\^2\^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F\^2\^, conventional R-factors R are based
on F, with F set to zero for negative F\^2\^. The threshold expression of
F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F\^2\^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ\^2\^(Fo\^2\^)+(0.0408P)\^2\^+0.2448P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22355
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.24476(4) 0.42752(4) 0.73165(3) 0.0604(2) Uani 1 1 d D . .
Y2 Y 0.21940(4) 0.26152(4) 0.73437(3) 0.0623(2) Uani 1 1 d D . .
Y3 Y 0.40991(4) 0.24457(4) 0.73485(3) 0.0581(2) Uani 1 1 d D . .
N1 N 0.1888(3) 0.5586(3) 0.7686(3) 0.0674(16) Uani 1 1 d . . .
N2 N 0.2012(3) 0.5536(3) 0.6675(3) 0.0493(13) Uani 1 1 d . . .
N3 N 0.1678(3) 0.2143(3) 0.6695(3) 0.0522(14) Uani 1 1 d . . .
N4 N 0.1135(3) 0.2201(3) 0.7667(3) 0.0624(16) Uani 1 1 d . . .
N5 N 0.5420(3) 0.1588(3) 0.7780(3) 0.0589(15) Uani 1 1 d . . .
N6 N 0.5364(3) 0.1808(3) 0.6742(3) 0.0512(14) Uani 1 1 d . . .
Si1 Si 0.29713(18) 0.29999(16) 0.95105(10) 0.1154(9) Uani 1 1 d . . .
C1 C 0.3020(4) 0.3221(4) 0.6669(3) 0.0640(19) Uani 1 1 d D . .
H1A H 0.2558(14) 0.3513(11) 0.6410(12) 0.077 Uiso 1 1 d D . .
H1B H 0.3522(13) 0.2985(13) 0.6418(12) 0.077 Uiso 1 1 d D . .
C2 C 0.1151(5) 0.4060(4) 0.7443(3) 0.096(3) Uani 1 1 d D . .
H2A H 0.0855(17) 0.394(2) 0.7834(11) 0.115 Uiso 1 1 d D . .
H2B H 0.0984(17) 0.4633(12) 0.735(2) 0.115 Uiso 1 1 d D . .
H2C H 0.0888(17) 0.391(2) 0.7149(16) 0.115 Uiso 1 1 d D . .
C3 C 0.3562(4) 0.1372(4) 0.7493(3) 0.078(2) Uani 1 1 d D . .
H3A H 0.3222(19) 0.1236(17) 0.7292(17) 0.093 Uiso 1 1 d D . .
H3B H 0.4108(13) 0.1138(17) 0.7322(17) 0.093 Uiso 1 1 d D . .
H3C H 0.351(2) 0.1157(17) 0.7935(8) 0.093 Uiso 1 1 d D . .
C4 C 0.3932(4) 0.3845(4) 0.7463(3) 0.068(2) Uani 1 1 d D . .
H4A H 0.376(2) 0.4292(16) 0.7163(13) 0.082 Uiso 1 1 d D . .
H4B H 0.376(2) 0.399(2) 0.7872(10) 0.082 Uiso 1 1 d D . .
H4C H 0.4450(13) 0.3425(15) 0.7412(17) 0.082 Uiso 1 1 d D . .
C5 C 0.2793(4) 0.2972(4) 0.8179(3) 0.068(2) Uani 1 1 d DU . .
C6 C 0.2804(5) 0.2983(4) 0.8704(3) 0.086(3) Uani 1 1 d U . .
C7 C 0.2077(6) 0.3001(6) 1.0035(4) 0.176(4) Uani 1 1 d . . .
H7A H 0.2033 0.2508 1.0028 0.264 Uiso 1 1 calc R . .
H7B H 0.1578 0.3471 0.9905 0.264 Uiso 1 1 calc R . .
H7C H 0.2147 0.3024 1.0448 0.264 Uiso 1 1 calc R . .
C8 C 0.3942(5) 0.2082(5) 0.9721(3) 0.160(4) Uani 1 1 d . . .
H8A H 0.3886 0.1596 0.9714 0.240 Uiso 1 1 calc R . .
H8B H 0.4044 0.2087 1.0130 0.240 Uiso 1 1 calc R . .
H8C H 0.4400 0.2086 0.9430 0.240 Uiso 1 1 calc R . .
C9 C 0.3047(5) 0.3953(5) 0.9534(4) 0.143(4) Uani 1 1 d . . .
H9A H 0.2535 0.4423 0.9427 0.215 Uiso 1 1 calc R . .
H9B H 0.3500 0.3973 0.9244 0.215 Uiso 1 1 calc R . .
H9C H 0.3145 0.3958 0.9944 0.215 Uiso 1 1 calc R . .
C10 C 0.1807(4) 0.5992(4) 0.7124(4) 0.0597(19) Uani 1 1 d . . .
C11 C 0.1501(4) 0.6904(4) 0.6997(4) 0.0629(19) Uani 1 1 d . . .
C12 C 0.0876(5) 0.7429(4) 0.7363(3) 0.088(2) Uani 1 1 d . . .
H12A H 0.0629 0.7212 0.7707 0.106 Uiso 1 1 calc R . .
C13 C 0.0593(5) 0.8269(5) 0.7247(4) 0.091(3) Uani 1 1 d . . .
H13A H 0.0162 0.8612 0.7505 0.109 Uiso 1 1 calc R . .
C14 C 0.0969(6) 0.8591(5) 0.6731(5) 0.113(3) Uani 1 1 d . . .
H14A H 0.0805 0.9154 0.6652 0.135 Uiso 1 1 calc R . .
C15 C 0.1576(5) 0.8086(5) 0.6344(4) 0.108(3) Uani 1 1 d . . .
H15A H 0.1823 0.8295 0.5996 0.129 Uiso 1 1 calc R . .
C16 C 0.1817(4) 0.7245(4) 0.6484(4) 0.079(2) Uani 1 1 d . . .
H16A H 0.2215 0.6900 0.6211 0.095 Uiso 1 1 calc R . .
C17 C 0.1741(6) 0.5904(4) 0.8244(3) 0.092(3) Uani 1 1 d G . .
C18 C 0.1101(5) 0.5870(4) 0.8681(5) 0.135(5) Uani 1 1 d G . .
C19 C 0.0987(5) 0.6117(5) 0.9256(4) 0.221(7) Uani 1 1 d G . .
H19 H 0.0559 0.6095 0.9549 0.265 Uiso 1 1 calc R . .
C20 C 0.1513(7) 0.6398(4) 0.9394(3) 0.207(8) Uani 1 1 d G . .
H20 H 0.1436 0.6564 0.9779 0.248 Uiso 1 1 calc R . .
C21 C 0.2153(6) 0.6432(4) 0.8957(5) 0.205(7) Uani 1 1 d G . .
H21 H 0.2504 0.6620 0.9050 0.247 Uiso 1 1 calc R . .
C22 C 0.2267(5) 0.6185(4) 0.8382(4) 0.122(4) Uani 1 1 d G . .
C23 C 0.0547(8) 0.5602(8) 0.8533(6) 0.159(4) Uani 1 1 d U . .
H23A H 0.0782 0.5358 0.8148 0.191 Uiso 1 1 calc R . .
C24 C -0.0233(10) 0.6304(9) 0.8429(7) 0.291(8) Uani 1 1 d . . .
H24A H -0.0140 0.6718 0.8134 0.437 Uiso 1 1 calc R . .
H24B H -0.0498 0.6519 0.8812 0.437 Uiso 1 1 calc R . .
H24C H -0.0586 0.6149 0.8270 0.437 Uiso 1 1 calc R . .
C25 C 0.0529(9) 0.4903(8) 0.9076(6) 0.299(7) Uani 1 1 d U . .
H25A H 0.1083 0.4465 0.9107 0.449 Uiso 1 1 calc R . .
H25B H 0.0173 0.4696 0.8990 0.449 Uiso 1 1 calc R . .
H25C H 0.0320 0.5127 0.9461 0.449 Uiso 1 1 calc R . .
C26 C 0.3013(8) 0.6194(6) 0.7924(5) 0.161(5) Uani 1 1 d . . .
H26A H 0.3003 0.5993 0.7552 0.193 Uiso 1 1 calc R . .
C27 C 0.2999(7) 0.7090(6) 0.7700(5) 0.213(6) Uani 1 1 d . . .
H27A H 0.2481 0.7468 0.7534 0.320 Uiso 1 1 calc R . .
H27B H 0.3453 0.7041 0.7385 0.320 Uiso 1 1 calc R . .
H27C H 0.3056 0.7289 0.8047 0.320 Uiso 1 1 calc R . .
C28 C 0.3918(6) 0.5635(5) 0.8149(5) 0.200(6) Uani 1 1 d . . .
H28A H 0.3985 0.5087 0.8294 0.301 Uiso 1 1 calc R . .
H28B H 0.3981 0.5858 0.8479 0.301 Uiso 1 1 calc R . .
H28C H 0.4332 0.5624 0.7809 0.301 Uiso 1 1 calc R . .
C29 C 0.1846(4) 0.5836(4) 0.6051(4) 0.0521(17) Uani 1 1 d . . .
C30 C 0.2493(4) 0.5609(4) 0.5567(4) 0.0624(19) Uani 1 1 d . . .
C31 C 0.2319(6) 0.5888(5) 0.4959(4) 0.087(2) Uani 1 1 d . . .
H31A H 0.2749 0.5731 0.4640 0.104 Uiso 1 1 calc R . .
C32 C 0.1502(7) 0.6406(5) 0.4818(4) 0.095(3) Uani 1 1 d . . .
H32A H 0.1392 0.6632 0.4410 0.114 Uiso 1 1 calc R . .
C33 C 0.0869(5) 0.6576(4) 0.5281(4) 0.080(2) Uani 1 1 d . . .
H33A H 0.0325 0.6889 0.5177 0.096 Uiso 1 1 calc R . .
C34 C 0.0994(5) 0.6310(4) 0.5891(4) 0.0598(18) Uani 1 1 d . . .
C35 C 0.3379(4) 0.5052(4) 0.5715(3) 0.0650(19) Uani 1 1 d . . .
H35A H 0.3348 0.4730 0.6120 0.078 Uiso 1 1 calc R . .
C36 C 0.3854(5) 0.5535(4) 0.5779(4) 0.123(3) Uani 1 1 d . . .
H36A H 0.3543 0.5906 0.6079 0.185 Uiso 1 1 calc R . .
H36B H 0.3920 0.5842 0.5385 0.185 Uiso 1 1 calc R . .
H36C H 0.4393 0.5157 0.5912 0.185 Uiso 1 1 calc R . .
C37 C 0.3894(4) 0.4432(4) 0.5251(3) 0.108(3) Uani 1 1 d . . .
H37A H 0.3612 0.4114 0.5228 0.162 Uiso 1 1 calc R . .
H37B H 0.4435 0.4072 0.5387 0.162 Uiso 1 1 calc R . .
H37C H 0.3954 0.4723 0.4849 0.162 Uiso 1 1 calc R . .
C38 C 0.0270(4) 0.6490(4) 0.6372(3) 0.074(2) Uani 1 1 d . . .
H38A H 0.0477 0.6323 0.6781 0.088 Uiso 1 1 calc R . .
C39 C -0.0363(4) 0.7422(4) 0.6315(4) 0.116(3) Uani 1 1 d . . .
H39A H -0.0086 0.7737 0.6354 0.174 Uiso 1 1 calc R . .
H39B H -0.0815 0.7508 0.6638 0.174 Uiso 1 1 calc R . .
H39C H -0.0577 0.7594 0.5918 0.174 Uiso 1 1 calc R . .
C40 C -0.0228(4) 0.5959(4) 0.6324(3) 0.098(2) Uani 1 1 d . . .
H40A H 0.0153 0.5383 0.6364 0.147 Uiso 1 1 calc R . .
H40B H -0.0447 0.6125 0.5929 0.147 Uiso 1 1 calc R . .
H40C H -0.0677 0.6059 0.6650 0.147 Uiso 1 1 calc R . .
C41 C 0.1152(4) 0.1993(3) 0.7139(4) 0.0578(19) Uani 1 1 d . . .
C42 C 0.0573(4) 0.1647(4) 0.6991(4) 0.061(2) Uani 1 1 d . . .
C43 C 0.0223(5) 0.1872(4) 0.6462(4) 0.077(2) Uani 1 1 d . . .
H43A H 0.0304 0.2265 0.6162 0.092 Uiso 1 1 calc R . .
C44 C -0.0247(5) 0.1537(5) 0.6357(4) 0.102(3) Uani 1 1 d . . .
H44A H -0.0473 0.1702 0.5979 0.123 Uiso 1 1 calc R . .
C45 C -0.0406(5) 0.0980(5) 0.6768(5) 0.097(3) Uani 1 1 d . . .
H45A H -0.0735 0.0761 0.6684 0.116 Uiso 1 1 calc R . .
C46 C -0.0067(5) 0.0745(5) 0.7313(5) 0.093(3) Uani 1 1 d . . .
H46A H -0.0165 0.0354 0.7605 0.112 Uiso 1 1 calc R . .
C47 C 0.0425(4) 0.1072(4) 0.7452(4) 0.079(2) Uani 1 1 d . . .
H47 H 0.0644 0.0916 0.7832 0.095 Uiso 1 1 calc R . .
C48 C 0.1876(4) 0.1925(5) 0.6089(4) 0.0622(19) Uani 1 1 d . . .
C49 C 0.1723(4) 0.2568(5) 0.5582(4) 0.071(2) Uani 1 1 d . . .
C50 C 0.1914(5) 0.2401(6) 0.4999(4) 0.094(3) Uani 1 1 d . . .
H50A H 0.1807 0.2831 0.4674 0.113 Uiso 1 1 calc R . .
C51 C 0.2255(6) 0.1630(8) 0.4868(4) 0.115(3) Uani 1 1 d . . .
H51A H 0.2368 0.1533 0.4458 0.138 Uiso 1 1 calc R . .
C52 C 0.2439(4) 0.0985(6) 0.5340(5) 0.101(3) Uani 1 1 d . . .
H52A H 0.2684 0.0454 0.5239 0.121 Uiso 1 1 calc R . .
C53 C 0.2269(4) 0.1093(5) 0.5983(4) 0.067(2) Uani 1 1 d . . .
C54 C 0.1330(5) 0.3442(4) 0.5694(3) 0.073(2) Uani 1 1 d . . .
H54A H 0.1469 0.3442 0.6100 0.088 Uiso 1 1 calc R . .
C55 C 0.0422(5) 0.3884(4) 0.5707(4) 0.107(3) Uani 1 1 d . . .
H55A H 0.0176 0.3587 0.6008 0.161 Uiso 1 1 calc R . .
H55B H 0.0263 0.3935 0.5305 0.161 Uiso 1 1 calc R . .
H55C H 0.0231 0.4421 0.5818 0.161 Uiso 1 1 calc R . .
C56 C 0.1704(5) 0.3945(5) 0.5209(3) 0.122(3) Uani 1 1 d . . .
H56A H 0.2300 0.3680 0.5208 0.183 Uiso 1 1 calc R . .
H56B H 0.1482 0.4489 0.5315 0.183 Uiso 1 1 calc R . .
H56C H 0.1562 0.3976 0.4805 0.183 Uiso 1 1 calc R . .
C57 C 0.2483(5) 0.0381(4) 0.6489(4) 0.086(2) Uani 1 1 d . . .
H57A H 0.2263 0.0603 0.6884 0.103 Uiso 1 1 calc R . .
C58 C 0.2108(5) -0.0212(4) 0.6465(4) 0.117(3) Uani 1 1 d . . .
H58A H 0.1512 0.0089 0.6481 0.176 Uiso 1 1 calc R . .
H58B H 0.2258 -0.0639 0.6813 0.176 Uiso 1 1 calc R . .
H58C H 0.2325 -0.0452 0.6088 0.176 Uiso 1 1 calc R . .
C59 C 0.3452(4) -0.0092(4) 0.6476(4) 0.117(3) Uani 1 1 d . . .
H59A H 0.3667 0.0279 0.6509 0.175 Uiso 1 1 calc R . .
H59B H 0.3686 -0.0318 0.6093 0.175 Uiso 1 1 calc R . .
H59C H 0.3600 -0.0528 0.6818 0.175 Uiso 1 1 calc R . .
C60 C 0.0580(6) 0.2189(5) 0.8183(5) 0.085(2) Uani 1 1 d . . .
C61 C 0.0878(8) 0.1696(7) 0.8744(5) 0.109(3) Uani 1 1 d . . .
C62 C 0.0286(10) 0.1720(8) 0.9286(5) 0.163(5) Uani 1 1 d . . .
H62A H 0.0463 0.1391 0.9659 0.196 Uiso 1 1 calc R . .
C63 C -0.0576(10) 0.2264(10) 0.9230(8) 0.180(7) Uani 1 1 d . . .
H63A H -0.0958 0.2284 0.9577 0.216 Uiso 1 1 calc R . .
C64 C -0.0872(10) 0.2764(8) 0.8682(8) 0.172(6) Uani 1 1 d . . .
H64A H -0.1435 0.3123 0.8659 0.206 Uiso 1 1 calc R . .
C65 C -0.0302(8) 0.2705(7) 0.8183(5) 0.112(3) Uani 1 1 d . . .
C66 C 0.1806(8) 0.1226(8) 0.8802(5) 0.161(4) Uani 1 1 d U . .
H66A H 0.2081 0.1425 0.8432 0.193 Uiso 1 1 calc R . .
C67 C 0.2030(10) 0.0420(11) 0.8761(8) 0.331(10) Uani 1 1 d U . .
H67A H 0.1809 0.0394 0.8409 0.496 Uiso 1 1 calc R . .
H67B H 0.1812 0.0184 0.9131 0.496 Uiso 1 1 calc R . .
H67C H 0.2628 0.0118 0.8713 0.496 Uiso 1 1 calc R . .
C68 C 0.2184(9) 0.1205(9) 0.9321(6) 0.288(9) Uani 1 1 d U . .
H68A H 0.2772 0.0847 0.9270 0.432 Uiso 1 1 calc R . .
H68B H 0.1937 0.1006 0.9695 0.432 Uiso 1 1 calc R . .
H68C H 0.2098 0.1749 0.9345 0.432 Uiso 1 1 calc R . .
C69 C -0.0693(6) 0.3309(6) 0.7658(6) 0.129(4) Uani 1 1 d . . .
H69A H -0.0241 0.3220 0.7321 0.155 Uiso 1 1 calc R . .
C70 C -0.1379(5) 0.3210(6) 0.7390(5) 0.193(5) Uani 1 1 d . . .
H70A H -0.1156 0.2659 0.7297 0.290 Uiso 1 1 calc R . .
H70B H -0.1541 0.3590 0.7018 0.290 Uiso 1 1 calc R . .
H70C H -0.1857 0.3319 0.7691 0.290 Uiso 1 1 calc R . .
C71 C -0.1037(5) 0.4238(5) 0.7760(5) 0.164(4) Uani 1 1 d . . .
H71A H -0.0611 0.4304 0.7905 0.246 Uiso 1 1 calc R . .
H71B H -0.1516 0.4381 0.8062 0.246 Uiso 1 1 calc R . .
H71C H -0.1192 0.4590 0.7375 0.246 Uiso 1 1 calc R . .
C72 C 0.5818(4) 0.1391(4) 0.7226(3) 0.0524(17) Uani 1 1 d . . .
C73 C 0.6692(4) 0.0723(4) 0.7156(3) 0.0528(17) Uani 1 1 d . . .
C74 C 0.7321(4) 0.0621(4) 0.7431(3) 0.0608(19) Uani 1 1 d . . .
H74A H 0.7226 0.1002 0.7686 0.073 Uiso 1 1 calc R . .
C75 C 0.8114(5) -0.0018(5) 0.7365(3) 0.078(2) Uani 1 1 d . . .
H75A H 0.8540 -0.0052 0.7562 0.094 Uiso 1 1 calc R . .
C76 C 0.8264(5) -0.0591(5) 0.7011(4) 0.106(3) Uani 1 1 d . . .
H76A H 0.8788 -0.1040 0.6979 0.127 Uiso 1 1 calc R . .
C77 C 0.7668(6) -0.0514(5) 0.6711(4) 0.117(3) Uani 1 1 d . . .
H77A H 0.7778 -0.0893 0.6450 0.141 Uiso 1 1 calc R . .
C78 C 0.6870(5) 0.0136(5) 0.6786(3) 0.096(3) Uani 1 1 d . . .
H78A H 0.6448 0.0174 0.6581 0.116 Uiso 1 1 calc R . .
C79 C 0.5756(5) 0.1224(5) 0.8361(4) 0.073(2) Uani 1 1 d . . .
C80 C 0.5998(5) 0.1652(6) 0.8657(4) 0.082(2) Uani 1 1 d . . .
C81 C 0.6259(5) 0.1348(7) 0.9223(5) 0.109(3) Uani 1 1 d . . .
H81A H 0.6417 0.1651 0.9410 0.131 Uiso 1 1 calc R . .
C82 C 0.6305(6) 0.0641(8) 0.9533(5) 0.131(4) Uani 1 1 d . . .
H82A H 0.6501 0.0450 0.9922 0.157 Uiso 1 1 calc R . .
C83 C 0.6058(5) 0.0192(6) 0.9268(5) 0.109(3) Uani 1 1 d . . .
H83A H 0.6066 -0.0296 0.9482 0.131 Uiso 1 1 calc R . .
C84 C 0.5788(4) 0.0487(6) 0.8658(4) 0.081(2) Uani 1 1 d . . .
C85 C 0.5997(5) 0.2443(6) 0.8349(4) 0.092(2) Uani 1 1 d . . .
H85A H 0.5839 0.2548 0.7929 0.110 Uiso 1 1 calc R . .
C86 C 0.6887(6) 0.2477(5) 0.8293(4) 0.155(4) Uani 1 1 d . . .
H86A H 0.7310 0.2045 0.8071 0.233 Uiso 1 1 calc R . .
H86B H 0.7041 0.2405 0.8701 0.233 Uiso 1 1 calc R . .
H86C H 0.6833 0.2999 0.8075 0.233 Uiso 1 1 calc R . .
C87 C 0.5355(5) 0.3134(5) 0.8690(4) 0.143(4) Uani 1 1 d . . .
H87A H 0.4823 0.3133 0.8727 0.215 Uiso 1 1 calc R . .
H87B H 0.5317 0.3648 0.8466 0.215 Uiso 1 1 calc R . .
H87C H 0.5514 0.3063 0.9096 0.215 Uiso 1 1 calc R . .
C88 C 0.5520(6) -0.0028(5) 0.8387(4) 0.112(3) Uani 1 1 d . . .
H88A H 0.5356 0.0261 0.7975 0.134 Uiso 1 1 calc R . .
C89 C 0.6248(6) -0.0894(5) 0.8285(4) 0.159(4) Uani 1 1 d . . .
H89A H 0.6709 -0.0832 0.8034 0.238 Uiso 1 1 calc R . .
H89B H 0.6060 -0.1175 0.8080 0.238 Uiso 1 1 calc R . .
H89C H 0.6423 -0.1207 0.8679 0.238 Uiso 1 1 calc R . .
C90 C 0.4749(6) -0.0127(6) 0.8753(4) 0.169(4) Uani 1 1 d . . .
H90A H 0.4295 0.0405 0.8803 0.253 Uiso 1 1 calc R . .
H90B H 0.4891 -0.0437 0.9154 0.253 Uiso 1 1 calc R . .
H90C H 0.4588 -0.0411 0.8529 0.253 Uiso 1 1 calc R . .
C91 C 0.5763(4) 0.1863(4) 0.6144(3) 0.0579(18) Uani 1 1 d . . .
C92 C 0.5543(4) 0.1570(4) 0.5670(4) 0.070(2) Uani 1 1 d . . .
C93 C 0.5889(5) 0.1700(5) 0.5060(4) 0.102(3) Uani 1 1 d . . .
H93A H 0.5738 0.1545 0.4748 0.123 Uiso 1 1 calc R . .
C94 C 0.6441(5) 0.2045(6) 0.4891(4) 0.112(3) Uani 1 1 d . . .
H94A H 0.6687 0.2092 0.4488 0.134 Uiso 1 1 calc R . .
C95 C 0.6589(4) 0.2303(5) 0.5358(4) 0.089(3) Uani 1 1 d . . .
H95A H 0.6926 0.2570 0.5254 0.107 Uiso 1 1 calc R . .
C96 C 0.6294(4) 0.2215(4) 0.5974(4) 0.0612(19) Uani 1 1 d . . .
C97 C 0.4949(5) 0.1183(5) 0.5792(3) 0.084(2) Uani 1 1 d . . .
H97A H 0.4768 0.1156 0.6237 0.101 Uiso 1 1 calc R . .
C98 C 0.5397(5) 0.0292(5) 0.5641(4) 0.124(3) Uani 1 1 d . . .
H98A H 0.5011 0.0059 0.5732 0.186 Uiso 1 1 calc R . .
H98B H 0.5855 -0.0028 0.5889 0.186 Uiso 1 1 calc R . .
H98C H 0.5603 0.0291 0.5210 0.186 Uiso 1 1 calc R . .
C99 C 0.4169(5) 0.1696(5) 0.5459(4) 0.121(3) Uani 1 1 d . . .
H99A H 0.3810 0.1432 0.5557 0.182 Uiso 1 1 calc R . .
H99B H 0.4322 0.1750 0.5019 0.182 Uiso 1 1 calc R . .
H99C H 0.3880 0.2231 0.5590 0.182 Uiso 1 1 calc R . .
C100 C 0.6461(4) 0.2587(4) 0.6415(3) 0.076(2) Uani 1 1 d . . .
H10A H 0.6297 0.2369 0.6831 0.091 Uiso 1 1 calc R . .
C101 C 0.7426(5) 0.2366(5) 0.6386(4) 0.126(3) Uani 1 1 d . . .
H10B H 0.7753 0.1780 0.6443 0.189 Uiso 1 1 calc R . .
H10C H 0.7501 0.2593 0.6708 0.189 Uiso 1 1 calc R . .
H10D H 0.7601 0.2592 0.5990 0.189 Uiso 1 1 calc R . .
C102 C 0.5925(5) 0.3531(5) 0.6336(3) 0.115(3) Uani 1 1 d . . .
H10E H 0.5347 0.3658 0.6361 0.173 Uiso 1 1 calc R . .
H10F H 0.6088 0.3767 0.5940 0.173 Uiso 1 1 calc R . .
H10G H 0.6007 0.3752 0.6659 0.173 Uiso 1 1 calc R . .
C103 C 0.1292(11) 0.1440(10) 0.1199(7) 0.345(12) Uani 1 1 d D . .
H10H H 0.0881 0.1989 0.1259 0.518 Uiso 1 1 calc R . .
H10I H 0.1685 0.1461 0.0850 0.518 Uiso 1 1 calc R . .
H10J H 0.1580 0.1176 0.1564 0.518 Uiso 1 1 calc R . .
C104 C 0.0881(7) 0.0974(7) 0.1084(3) 0.167(5) Uani 1 1 d GD . .
C105 C 0.0020(6) 0.1330(5) 0.1087(3) 0.189(7) Uani 1 1 d GD . .
H10K H -0.0304 0.1875 0.1153 0.227 Uiso 1 1 calc R . .
C106 C -0.0358(5) 0.0871(9) 0.0990(4) 0.249(10) Uani 1 1 d G . .
H10L H -0.0935 0.1109 0.0992 0.299 Uiso 1 1 calc R . .
C107 C 0.0126(10) 0.0057(8) 0.0892(4) 0.314(14) Uani 1 1 d G . .
H10M H -0.0127 -0.0251 0.0827 0.377 Uiso 1 1 calc R . .
C108 C 0.0987(9) -0.0299(4) 0.0889(4) 0.407(19) Uani 1 1 d G . .
H10N H 0.1311 -0.0844 0.0823 0.489 Uiso 1 1 calc R . .
C109 C 0.1365(5) 0.0160(7) 0.0985(4) 0.244(10) Uani 1 1 d GD . .
H10O H 0.1942 -0.0078 0.0983 0.292 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.335(5) . ?
Y1 C1 2.382(6) . ?
Y1 N1 2.415(5) . ?
Y1 C4 2.502(7) . ?
Y1 C2 2.537(7) . ?
Y1 C5 2.652(7) . ?
Y1 C10 2.806(7) . ?
Y1 Y2 3.3186(14) . ?
Y1 Y3 3.3201(12) . ?
Y1 H2B 2.42(3) . ?
Y1 H4A 2.36(3) . ?
Y2 N4 2.347(5) . ?
Y2 N3 2.350(5) . ?
Y2 C1 2.418(6) . ?
Y2 C2 2.486(6) . ?
Y2 C3 2.502(7) . ?
Y2 C5 2.645(7) . ?
Y2 C41 2.786(7) . ?
Y2 Y3 3.3422(15) . ?
Y2 H1A 2.57(2) . ?
Y2 H2C 2.50(3) . ?
Y2 H3A 2.37(3) . ?
Y3 N6 2.341(5) . ?
Y3 C1 2.399(6) . ?
Y3 N5 2.425(5) . ?
Y3 C4 2.536(7) . ?
Y3 C3 2.552(6) . ?
Y3 C5 2.637(7) . ?
Y3 C72 2.808(7) . ?
Y3 H1B 2.31(3) . ?
Y3 H3B 2.44(3) . ?
Y3 H4C 2.23(3) . ?
N1 C10 1.311(7) . ?
N1 C17 1.406(7) . ?
N2 C10 1.326(7) . ?
N2 C29 1.411(7) . ?
N3 C41 1.327(7) . ?
N3 C48 1.415(7) . ?
N4 C41 1.294(7) . ?
N4 C60 1.385(9) . ?
N5 C72 1.331(7) . ?
N5 C79 1.426(8) . ?
N6 C72 1.349(7) . ?
N6 C91 1.397(7) . ?
Si1 C7 1.819(8) . ?
Si1 C8 1.847(8) . ?
Si1 C9 1.855(7) . ?
Si1 C6 1.877(8) . ?
C1 H1A 0.978(18) . ?
C1 H1B 0.936(18) . ?
C2 H2A 0.975(18) . ?
C2 H2B 0.949(18) . ?
C2 H2C 1.022(18) . ?
C3 H3A 0.971(18) . ?
C3 H3B 0.920(18) . ?
C3 H3C 0.982(18) . ?
C4 H4A 0.914(17) . ?
C4 H4B 0.953(17) . ?
C4 H4C 0.906(17) . ?
C5 C6 1.170(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.498(8) . ?
C11 C16 1.354(8) . ?
C11 C12 1.360(8) . ?
C12 C13 1.379(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.359(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.394(9) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 C23 1.429(13) . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C26 1.545(13) . ?
C23 C24 1.428(15) . ?
C23 C25 1.589(14) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.592(11) . ?
C26 C27 1.629(12) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.405(8) . ?
C29 C34 1.452(8) . ?
C30 C31 1.380(8) . ?
C30 C35 1.510(8) . ?
C31 C32 1.396(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.354(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.364(8) . ?
C33 H33A 0.9300 . ?
C34 C38 1.485(8) . ?
C35 C37 1.544(8) . ?
C35 C36 1.552(8) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.563(8) . ?
C38 C40 1.654(8) . ?
C38 H38A 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.578(8) . ?
C42 C43 1.335(8) . ?
C42 C47 1.409(8) . ?
C43 C44 1.346(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.337(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.355(9) . ?
C45 H45A 0.9300 . ?
C46 C47 1.401(8) . ?
C46 H46A 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.419(8) . ?
C48 C49 1.421(9) . ?
C49 C50 1.336(9) . ?
C49 C54 1.490(8) . ?
C50 C51 1.339(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.373(10) . ?
C51 H51A 0.9300 . ?
C52 C53 1.434(9) . ?
C52 H52A 0.9300 . ?
C53 C57 1.493(9) . ?
C54 C55 1.461(8) . ?
C54 C56 1.553(8) . ?
C54 H54A 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.559(8) . ?
C57 C59 1.561(8) . ?
C57 H57A 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.411(10) . ?
C60 C65 1.436(12) . ?
C61 C62 1.453(12) . ?
C61 C66 1.514(13) . ?
C62 C63 1.428(16) . ?
C62 H62A 0.9300 . ?
C63 C64 1.394(17) . ?
C63 H63A 0.9300 . ?
C64 C65 1.353(13) . ?
C64 H64A 0.9300 . ?
C65 C69 1.464(12) . ?
C66 C67 1.375(16) . ?
C66 C68 1.431(13) . ?
C66 H66A 0.9800 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.578(11) . ?
C69 C71 1.588(10) . ?
C69 H69A 0.9800 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.498(8) . ?
C73 C74 1.316(7) . ?
C73 C78 1.381(8) . ?
C74 C75 1.381(8) . ?
C74 H74A 0.9300 . ?
C75 C76 1.348(8) . ?
C75 H75A 0.9300 . ?
C76 C77 1.313(9) . ?
C76 H76A 0.9300 . ?
C77 C78 1.397(9) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C84 1.373(9) . ?
C79 C80 1.382(9) . ?
C80 C81 1.341(10) . ?
C80 C85 1.490(10) . ?
C81 C82 1.324(11) . ?
C81 H81A 0.9300 . ?
C82 C83 1.377(10) . ?
C82 H82A 0.9300 . ?
C83 C84 1.433(10) . ?
C83 H83A 0.9300 . ?
C84 C88 1.519(10) . ?
C85 C87 1.501(9) . ?
C85 C86 1.636(10) . ?
C85 H85A 0.9800 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C90 1.560(10) . ?
C88 C89 1.562(10) . ?
C88 H88A 0.9800 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C96 1.367(8) . ?
C91 C92 1.470(8) . ?
C92 C93 1.406(8) . ?
C92 C97 1.520(8) . ?
C93 C94 1.391(9) . ?
C93 H93A 0.9300 . ?
C94 C95 1.341(9) . ?
C94 H94A 0.9300 . ?
C95 C96 1.379(8) . ?
C95 H95A 0.9300 . ?
C96 C100 1.453(8) . ?
C97 C99 1.519(9) . ?
C97 C98 1.543(8) . ?
C97 H97A 0.9800 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C102 1.548(8) . ?
C100 C101 1.600(9) . ?
C100 H10A 0.9800 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C103 C104 1.467(11) . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C104 C105 1.3900 . ?
C104 C109 1.3900 . ?
C105 C106 1.3900 . ?
C105 H10K 0.9300 . ?
C106 C107 1.3900 . ?
C106 H10L 0.9300 . ?
C107 C108 1.3900 . ?
C107 H10M 0.9300 . ?
C108 C109 1.3900 . ?
C108 H10N 0.9300 . ?
C109 H10O 0.9300 . ?

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
N2 Y1 C1 107.8(2) . . ?
N2 Y1 N1 55.84(19) . . ?
C1 Y1 N1 163.2(2) . . ?
N2 Y1 C4 105.68(19) . . ?
C1 Y1 C4 85.2(2) . . ?
N1 Y1 C4 95.6(2) . . ?
N2 Y1 C2 100.52(19) . . ?
C1 Y1 C2 84.5(2) . . ?
N1 Y1 C2 101.17(19) . . ?
C4 Y1 C2 153.7(2) . . ?
N2 Y1 C5 171.4(2) . . ?
C1 Y1 C5 80.4(2) . . ?
N1 Y1 C5 116.1(2) . . ?
C4 Y1 C5 77.2(2) . . ?
C2 Y1 C5 77.2(2) . . ?
N2 Y1 C10 28.03(16) . . ?
C1 Y1 C10 135.6(2) . . ?
N1 Y1 C10 27.83(15) . . ?
C4 Y1 C10 101.2(2) . . ?
C2 Y1 C10 103.1(2) . . ?
C5 Y1 C10 144.0(2) . . ?
N2 Y1 Y2 132.94(13) . . ?
C1 Y1 Y2 46.71(14) . . ?
N1 Y1 Y2 145.80(14) . . ?
C4 Y1 Y2 109.17(15) . . ?
C2 Y1 Y2 47.98(14) . . ?
C5 Y1 Y2 51.12(16) . . ?
C10 Y1 Y2 149.42(14) . . ?
N2 Y1 Y3 136.99(13) . . ?
C1 Y1 Y3 46.24(15) . . ?
N1 Y1 Y3 142.17(14) . . ?
C4 Y1 Y3 49.21(15) . . ?
C2 Y1 Y3 108.04(15) . . ?
C5 Y1 Y3 50.91(14) . . ?
C10 Y1 Y3 148.58(13) . . ?
Y2 Y1 Y3 60.46(3) . . ?
N2 Y1 H2B 80.7(6) . . ?
C1 Y1 H2B 99.2(8) . . ?
N1 Y1 H2B 82.4(7) . . ?
C4 Y1 H2B 170.9(10) . . ?
C2 Y1 H2B 21.9(4) . . ?
C5 Y1 H2B 95.6(7) . . ?
C10 Y1 H2B 81.3(5) . . ?
Y2 Y1 H2B 69.3(5) . . ?
Y3 Y1 H2B 129.7(5) . . ?
N2 Y1 H4A 84.5(5) . . ?
C1 Y1 H4A 88.3(9) . . ?
N1 Y1 H4A 86.6(8) . . ?
C4 Y1 H4A 21.4(4) . . ?
C2 Y1 H4A 172.2(8) . . ?
C5 Y1 H4A 98.6(4) . . ?
C10 Y1 H4A 84.2(7) . . ?
Y2 Y1 H4A 124.3(7) . . ?
Y3 Y1 H4A 64.5(7) . . ?
H2B Y1 H4A 164.9(7) . . ?
N4 Y2 N3 55.85(19) . . ?
N4 Y2 C1 158.7(2) . . ?
N3 Y2 C1 106.2(2) . . ?
N4 Y2 C2 89.6(2) . . ?
N3 Y2 C2 106.5(2) . . ?
C1 Y2 C2 84.9(2) . . ?
N4 Y2 C3 107.77(19) . . ?
N3 Y2 C3 98.80(18) . . ?
C1 Y2 C3 84.9(2) . . ?
C2 Y2 C3 154.5(2) . . ?
N4 Y2 C5 119.1(2) . . ?
N3 Y2 C5 172.42(19) . . ?
C1 Y2 C5 79.9(2) . . ?
C2 Y2 C5 78.2(2) . . ?
C3 Y2 C5 77.0(2) . . ?
N4 Y2 C41 27.54(16) . . ?
N3 Y2 C41 28.34(17) . . ?
C1 Y2 C41 133.9(2) . . ?
C2 Y2 C41 99.8(2) . . ?
C3 Y2 C41 104.12(18) . . ?
C5 Y2 C41 146.1(2) . . ?
N4 Y2 Y1 137.53(14) . . ?
N3 Y2 Y1 136.25(12) . . ?
C1 Y2 Y1 45.82(14) . . ?
C2 Y2 Y1 49.31(17) . . ?
C3 Y2 Y1 108.61(14) . . ?
C5 Y2 Y1 51.30(15) . . ?
C41 Y2 Y1 146.71(12) . . ?
N4 Y2 Y3 153.78(14) . . ?
N3 Y2 Y3 130.88(13) . . ?
C1 Y2 Y3 45.84(14) . . ?
C2 Y2 Y3 108.70(17) . . ?
C3 Y2 Y3 49.24(13) . . ?
C5 Y2 Y3 50.63(14) . . ?
C41 Y2 Y3 150.78(13) . . ?
Y1 Y2 Y3 59.79(2) . . ?
N4 Y2 H1A 136.9(4) . . ?
N3 Y2 H1A 90.7(4) . . ?
C1 Y2 H1A 22.3(4) . . ?
C2 Y2 H1A 73.6(6) . . ?
C3 Y2 H1A 103.2(5) . . ?
C5 Y2 H1A 96.4(4) . . ?
C41 Y2 H1A 115.7(4) . . ?
Y1 Y2 H1A 50.8(5) . . ?
Y3 Y2 H1A 68.1(4) . . ?
N4 Y2 H2C 76.4(9) . . ?
N3 Y2 H2C 82.8(5) . . ?
C1 Y2 H2C 90.8(10) . . ?
C2 Y2 H2C 23.7(4) . . ?
C3 Y2 H2C 175.7(10) . . ?
C5 Y2 H2C 101.8(5) . . ?
C41 Y2 H2C 79.2(7) . . ?
Y1 Y2 H2C 67.9(7) . . ?
Y3 Y2 H2C 126.9(8) . . ?
H1A Y2 H2C 72.8(11) . . ?
N4 Y2 H3A 91.6(8) . . ?
N3 Y2 H3A 76.4(5) . . ?
C1 Y2 H3A 95.0(9) . . ?
C2 Y2 H3A 177.1(6) . . ?
C3 Y2 H3A 22.8(4) . . ?
C5 Y2 H3A 98.9(5) . . ?
C41 Y2 H3A 82.4(5) . . ?
Y1 Y2 H3A 129.0(6) . . ?
Y3 Y2 H3A 69.3(6) . . ?
H1A Y2 H3A 107.2(11) . . ?
H2C Y2 H3A 159.2(6) . . ?
N6 Y3 C1 108.3(2) . . ?
N6 Y3 N5 56.69(18) . . ?
C1 Y3 N5 164.93(19) . . ?
N6 Y3 C4 107.03(18) . . ?
C1 Y3 C4 84.1(2) . . ?
N5 Y3 C4 99.26(18) . . ?
N6 Y3 C3 100.52(19) . . ?
C1 Y3 C3 84.2(2) . . ?
N5 Y3 C3 98.54(19) . . ?
C4 Y3 C3 152.3(2) . . ?
N6 Y3 C5 170.6(2) . . ?
C1 Y3 C5 80.4(2) . . ?
N5 Y3 C5 114.6(2) . . ?
C4 Y3 C5 76.9(2) . . ?
C3 Y3 C5 76.3(2) . . ?
N6 Y3 C72 28.58(15) . . ?
C1 Y3 C72 136.7(2) . . ?
N5 Y3 C72 28.28(15) . . ?
C4 Y3 C72 107.18(18) . . ?
C3 Y3 C72 98.55(19) . . ?
C5 Y3 C72 142.4(2) . . ?
N6 Y3 Y1 137.59(14) . . ?
C1 Y3 Y1 45.81(14) . . ?
N5 Y3 Y1 144.15(12) . . ?
C4 Y3 Y1 48.35(14) . . ?
C3 Y3 Y1 107.31(16) . . ?
C5 Y3 Y1 51.32(15) . . ?
C72 Y3 Y1 153.92(12) . . ?
N6 Y3 Y2 133.00(12) . . ?
C1 Y3 Y2 46.30(14) . . ?
N5 Y3 Y2 143.10(12) . . ?
C4 Y3 Y2 107.61(14) . . ?
C3 Y3 Y2 47.97(15) . . ?
C5 Y3 Y2 50.86(16) . . ?
C72 Y3 Y2 145.13(12) . . ?
Y1 Y3 Y2 59.75(3) . . ?
N6 Y3 H1B 85.4(5) . . ?
C1 Y3 H1B 22.8(5) . . ?
N5 Y3 H1B 142.1(5) . . ?
C4 Y3 H1B 90.0(5) . . ?
C3 Y3 H1B 88.9(5) . . ?
C5 Y3 H1B 103.3(5) . . ?
C72 Y3 H1B 114.0(5) . . ?
Y1 Y3 H1B 64.2(5) . . ?
Y2 Y3 H1B 63.9(5) . . ?
N6 Y3 H3B 79.8(4) . . ?
C1 Y3 H3B 94.3(8) . . ?
N5 Y3 H3B 84.0(7) . . ?
C4 Y3 H3B 173.2(5) . . ?
C3 Y3 H3B 21.1(4) . . ?
C5 Y3 H3B 96.2(5) . . ?
C72 Y3 H3B 78.5(5) . . ?
Y1 Y3 H3B 126.6(6) . . ?
Y2 Y3 H3B 66.9(5) . . ?
H1B Y3 H3B 91.1(10) . . ?
N6 Y3 H4C 88.8(6) . . ?
C1 Y3 H4C 99.1(8) . . ?
N5 Y3 H4C 81.1(6) . . ?
C4 Y3 H4C 20.7(5) . . ?
C3 Y3 H4C 168.7(9) . . ?
C5 Y3 H4C 93.4(7) . . ?
C72 Y3 H4C 86.5(5) . . ?
Y1 Y3 H4C 68.7(5) . . ?
Y2 Y3 H4C 128.2(5) . . ?
H1B Y3 H4C 98.4(10) . . ?
H3B Y3 H4C 164.6(8) . . ?
C10 N1 C17 127.4(6) . . ?
C10 N1 Y1 92.9(4) . . ?
C17 N1 Y1 139.5(4) . . ?
C10 N2 C29 125.8(6) . . ?
C10 N2 Y1 96.1(4) . . ?
C29 N2 Y1 137.3(4) . . ?
C41 N3 C48 126.7(6) . . ?
C41 N3 Y2 94.4(4) . . ?
C48 N3 Y2 138.1(4) . . ?
C41 N4 C60 125.4(6) . . ?
C41 N4 Y2 95.5(4) . . ?
C60 N4 Y2 139.0(5) . . ?
C72 N5 C79 125.9(6) . . ?
C72 N5 Y3 92.1(4) . . ?
C79 N5 Y3 141.1(4) . . ?
C72 N6 C91 120.2(5) . . ?
C72 N6 Y3 95.3(4) . . ?
C91 N6 Y3 142.4(4) . . ?
C7 Si1 C8 111.1(4) . . ?
C7 Si1 C9 108.7(4) . . ?
C8 Si1 C9 110.8(4) . . ?
C7 Si1 C6 108.6(4) . . ?
C8 Si1 C6 108.3(4) . . ?
C9 Si1 C6 109.3(4) . . ?
Y1 C1 Y3 87.9(2) . . ?
Y1 C1 Y2 87.46(18) . . ?
Y3 C1 Y2 87.86(19) . . ?
Y1 C1 H1A 92.5(14) . . ?
Y3 C1 H1A 175.7(14) . . ?
Y2 C1 H1A 87.8(14) . . ?
Y1 C1 H1B 134.5(13) . . ?
Y3 C1 H1B 73.1(17) . . ?
Y2 C1 H1B 131.2(13) . . ?
H1A C1 H1B 109(3) . . ?
Y2 C2 Y1 82.7(2) . . ?
Y2 C2 H2A 97(2) . . ?
Y1 C2 H2A 126(2) . . ?
Y2 C2 H2B 151(2) . . ?
Y1 C2 H2B 72.1(18) . . ?
H2A C2 H2B 110(3) . . ?
Y2 C2 H2C 78.8(19) . . ?
Y1 C2 H2C 133(2) . . ?
H2A C2 H2C 99(2) . . ?
H2B C2 H2C 108(3) . . ?
Y2 C3 Y3 82.8(2) . . ?
Y2 C3 H3A 71.2(18) . . ?
Y3 C3 H3A 139(2) . . ?
Y2 C3 H3B 142(2) . . ?
Y3 C3 H3B 72.5(19) . . ?
H3A C3 H3B 110(3) . . ?
Y2 C3 H3C 104(2) . . ?
Y3 C3 H3C 110(2) . . ?
H3A C3 H3C 107(2) . . ?
H3B C3 H3C 111(3) . . ?
Y1 C4 Y3 82.4(2) . . ?
Y1 C4 H4A 71(2) . . ?
Y3 C4 H4A 124(2) . . ?
Y1 C4 H4B 90(2) . . ?
Y3 C4 H4B 115(2) . . ?
H4A C4 H4B 113(3) . . ?
Y1 C4 H4C 141(2) . . ?
Y3 C4 H4C 60(2) . . ?
H4A C4 H4C 120(3) . . ?
H4B C4 H4C 115(3) . . ?
C6 C5 Y3 126.5(6) . . ?
C6 C5 Y2 147.4(7) . . ?
Y3 C5 Y2 78.5(2) . . ?
C6 C5 Y1 124.1(6) . . ?
Y3 C5 Y1 77.77(19) . . ?
Y2 C5 Y1 77.6(2) . . ?
C5 C6 Si1 171.7(8) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 115.1(6) . . ?
N1 C10 C11 122.6(6) . . ?
N2 C10 C11 122.3(7) . . ?
N1 C10 Y1 59.3(4) . . ?
N2 C10 Y1 55.9(3) . . ?
C11 C10 Y1 177.1(5) . . ?
C16 C11 C12 116.9(7) . . ?
C16 C11 C10 120.3(7) . . ?
C12 C11 C10 122.8(7) . . ?
C11 C12 C13 122.9(8) . . ?
C11 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C12 C13 C14 118.3(7) . . ?
C12 C13 H13A 120.9 . . ?
C14 C13 H13A 120.9 . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 118.2(8) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C11 C16 C15 123.3(7) . . ?
C11 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 N1 118.9(9) . . ?
C22 C17 N1 120.9(9) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 120.0(10) . . ?
C17 C18 C23 120.0(10) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 C26 118.0(8) . . ?
C17 C22 C26 122.0(8) . . ?
C24 C23 C18 108.3(12) . . ?
C24 C23 C25 116.5(11) . . ?
C18 C23 C25 106.8(12) . . ?
C24 C23 H23A 108.4 . . ?
C18 C23 H23A 108.4 . . ?
C25 C23 H23A 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 116.8(9) . . ?
C22 C26 C27 115.8(8) . . ?
C28 C26 C27 103.3(9) . . ?
C22 C26 H26A 106.8 . . ?
C28 C26 H26A 106.8 . . ?
C27 C26 H26A 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 120.7(7) . . ?
C30 C29 C34 118.2(7) . . ?
N2 C29 C34 120.7(6) . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 C35 120.1(7) . . ?
C29 C30 C35 119.8(7) . . ?
C30 C31 C32 120.5(7) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 123.0(8) . . ?
C32 C33 H33A 118.5 . . ?
C34 C33 H33A 118.5 . . ?
C33 C34 C29 118.3(7) . . ?
C33 C34 C38 120.1(7) . . ?
C29 C34 C38 121.6(7) . . ?
C30 C35 C37 113.6(6) . . ?
C30 C35 C36 112.6(6) . . ?
C37 C35 C36 109.7(6) . . ?
C30 C35 H35A 106.8 . . ?
C37 C35 H35A 106.8 . . ?
C36 C35 H35A 106.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 112.6(6) . . ?
C34 C38 C40 110.3(5) . . ?
C39 C38 C40 108.6(5) . . ?
C34 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
C40 C38 H38A 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 N3 114.1(6) . . ?
N4 C41 C42 125.6(7) . . ?
N3 C41 C42 120.2(7) . . ?
N4 C41 Y2 57.0(4) . . ?
N3 C41 Y2 57.2(3) . . ?
C42 C41 Y2 177.4(6) . . ?
C43 C42 C47 119.3(7) . . ?
C43 C42 C41 123.9(7) . . ?
C47 C42 C41 116.8(7) . . ?
C42 C43 C44 120.9(8) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C43 123.2(9) . . ?
C45 C44 H44A 118.4 . . ?
C43 C44 H44A 118.4 . . ?
C44 C45 C46 117.4(8) . . ?
C44 C45 H45A 121.3 . . ?
C46 C45 H45A 121.3 . . ?
C45 C46 C47 122.2(8) . . ?
C45 C46 H46A 118.9 . . ?
C47 C46 H46A 118.9 . . ?
C46 C47 C42 116.9(7) . . ?
C46 C47 H47 121.6 . . ?
C42 C47 H47 121.6 . . ?
N3 C48 C53 121.7(7) . . ?
N3 C48 C49 117.7(7) . . ?
C53 C48 C49 120.4(7) . . ?
C50 C49 C48 120.6(8) . . ?
C50 C49 C54 119.0(8) . . ?
C48 C49 C54 120.4(7) . . ?
C49 C50 C51 121.8(9) . . ?
C49 C50 H50A 119.1 . . ?
C51 C50 H50A 119.1 . . ?
C50 C51 C52 119.9(9) . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C51 C52 C53 122.9(8) . . ?
C51 C52 H52A 118.5 . . ?
C53 C52 H52A 118.5 . . ?
C48 C53 C52 114.2(7) . . ?
C48 C53 C57 123.7(8) . . ?
C52 C53 C57 122.0(8) . . ?
C55 C54 C49 116.3(6) . . ?
C55 C54 C56 108.0(6) . . ?
C49 C54 C56 111.1(7) . . ?
C55 C54 H54A 107.0 . . ?
C49 C54 H54A 107.0 . . ?
C56 C54 H54A 107.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 C58 114.8(6) . . ?
C53 C57 C59 108.3(6) . . ?
C58 C57 C59 110.9(6) . . ?
C53 C57 H57A 107.5 . . ?
C58 C57 H57A 107.5 . . ?
C59 C57 H57A 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 C61 120.2(9) . . ?
N4 C60 C65 122.0(9) . . ?
C61 C60 C65 117.7(10) . . ?
C60 C61 C62 119.2(11) . . ?
C60 C61 C66 120.5(9) . . ?
C62 C61 C66 119.9(12) . . ?
C63 C62 C61 118.0(13) . . ?
C63 C62 H62A 121.0 . . ?
C61 C62 H62A 121.0 . . ?
C64 C63 C62 123.1(16) . . ?
C64 C63 H63A 118.4 . . ?
C62 C63 H63A 118.4 . . ?
C65 C64 C63 116.9(17) . . ?
C65 C64 H64A 121.5 . . ?
C63 C64 H64A 121.5 . . ?
C64 C65 C60 125.1(12) . . ?
C64 C65 C69 110.6(13) . . ?
C60 C65 C69 123.9(10) . . ?
C67 C66 C68 105.8(13) . . ?
C67 C66 C61 106.5(13) . . ?
C68 C66 C61 123.8(12) . . ?
C67 C66 H66A 106.5 . . ?
C68 C66 H66A 106.5 . . ?
C61 C66 H66A 106.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 C70 116.6(9) . . ?
C65 C69 C71 114.4(9) . . ?
C70 C69 C71 109.4(8) . . ?
C65 C69 H69A 105.1 . . ?
C70 C69 H69A 105.1 . . ?
C71 C69 H69A 105.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N5 C72 N6 115.3(6) . . ?
N5 C72 C73 121.8(6) . . ?
N6 C72 C73 122.8(6) . . ?
N5 C72 Y3 59.7(3) . . ?
N6 C72 Y3 56.1(3) . . ?
C73 C72 Y3 170.6(4) . . ?
C74 C73 C78 115.4(7) . . ?
C74 C73 C72 126.0(7) . . ?
C78 C73 C72 118.6(7) . . ?
C73 C74 C75 124.0(7) . . ?
C73 C74 H74A 118.0 . . ?
C75 C74 H74A 118.0 . . ?
C76 C75 C74 119.2(7) . . ?
C76 C75 H75A 120.4 . . ?
C74 C75 H75A 120.4 . . ?
C77 C76 C75 119.8(8) . . ?
C77 C76 H76A 120.1 . . ?
C75 C76 H76A 120.1 . . ?
C76 C77 C78 120.0(8) . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C73 C78 C77 121.5(7) . . ?
C73 C78 H78A 119.3 . . ?
C77 C78 H78A 119.3 . . ?
C84 C79 C80 118.7(9) . . ?
C84 C79 N5 121.9(9) . . ?
C80 C79 N5 119.3(8) . . ?
C81 C80 C79 120.2(10) . . ?
C81 C80 C85 118.8(10) . . ?
C79 C80 C85 121.0(8) . . ?
C82 C81 C80 123.9(11) . . ?
C82 C81 H81A 118.1 . . ?
C80 C81 H81A 118.1 . . ?
C81 C82 C83 118.7(11) . . ?
C81 C82 H82A 120.6 . . ?
C83 C82 H82A 120.6 . . ?
C82 C83 C84 119.2(10) . . ?
C82 C83 H83A 120.4 . . ?
C84 C83 H83A 120.4 . . ?
C79 C84 C83 119.2(9) . . ?
C79 C84 C88 123.5(9) . . ?
C83 C84 C88 117.3(10) . . ?
C80 C85 C87 110.0(8) . . ?
C80 C85 C86 115.4(7) . . ?
C87 C85 C86 107.6(7) . . ?
C80 C85 H85A 107.9 . . ?
C87 C85 H85A 107.9 . . ?
C86 C85 H85A 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 C90 114.9(8) . . ?
C84 C88 C89 112.8(8) . . ?
C90 C88 C89 109.4(8) . . ?
C84 C88 H88A 106.4 . . ?
C90 C88 H88A 106.4 . . ?
C89 C88 H88A 106.4 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 N6 124.0(7) . . ?
C96 C91 C92 119.2(6) . . ?
N6 C91 C92 116.6(6) . . ?
C93 C92 C91 115.9(7) . . ?
C93 C92 C97 119.3(8) . . ?
C91 C92 C97 124.7(6) . . ?
C94 C93 C92 124.6(8) . . ?
C94 C93 H93A 117.7 . . ?
C92 C93 H93A 117.7 . . ?
C95 C94 C93 114.6(8) . . ?
C95 C94 H94A 122.7 . . ?
C93 C94 H94A 122.7 . . ?
C94 C95 C96 126.9(8) . . ?
C94 C95 H95A 116.6 . . ?
C96 C95 H95A 116.6 . . ?
C91 C96 C95 118.7(7) . . ?
C91 C96 C100 120.9(7) . . ?
C95 C96 C100 119.9(7) . . ?
C99 C97 C92 112.7(7) . . ?
C99 C97 C98 111.6(6) . . ?
C92 C97 C98 111.3(6) . . ?
C99 C97 H97A 107.0 . . ?
C92 C97 H97A 107.0 . . ?
C98 C97 H97A 107.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 C102 111.4(6) . . ?
C96 C100 C101 113.5(6) . . ?
C102 C100 C101 110.0(6) . . ?
C96 C100 H10A 107.2 . . ?
C102 C100 H10A 107.2 . . ?
C101 C100 H10A 107.2 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C104 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C105 C104 C109 120.0 . . ?
C105 C104 C103 121.0(7) . . ?
C109 C104 C103 119.0(7) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H10K 120.0 . . ?
C104 C105 H10K 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H10L 120.0 . . ?
C107 C106 H10L 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H10M 120.0 . . ?
C106 C107 H10M 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H10N 120.0 . . ?
C109 C108 H10N 120.0 . . ?
C108 C109 C104 120.0 . . ?
C108 C109 H10O 120.0 . . ?
C104 C109 H10O 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.065

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 248 63 ' '
2 -0.500 0.500 1.000 1844 375 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Complex5b
_database_code_depnum_ccdc_archive 'CCDC 845816'
#TrackingRef 'Complex 5b.cif'


_audit_update_record             
;
2011-09-23 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H116 Lu3 N6 S2'
_chemical_formula_weight         1967.00

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   52.952(19)
_cell_length_b                   15.750(6)
_cell_length_c                   28.184(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.002(5)
_cell_angle_gamma                90.00
_cell_volume                     20356(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7928
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_T_max  0.6479
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45514
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.00
_reflns_number_total             19941
_reflns_number_gt                10467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F\^2\^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F\^2\^, conventional R-factors R are based
on F, with F set to zero for negative F\^2\^. The threshold expression of
F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F\^2\^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ\^2\^(Fo\^2\^)+(0.0538P)\^2\^+0.5979P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19941
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.880058(8) 0.76528(2) 0.880181(13) 0.06248(12) Uani 1 1 d . . .
Lu2 Lu 0.840068(8) 0.930335(19) 0.790115(14) 0.05444(11) Uani 1 1 d . A .
Lu3 Lu 0.874133(8) 0.78165(2) 0.758117(14) 0.05411(10) Uani 1 1 d . A .
N1 N 0.88632(13) 0.6595(4) 0.9431(2) 0.0560(16) Uani 1 1 d . A .
N2 N 0.91760(15) 0.7668(4) 0.9673(2) 0.070(2) Uani 1 1 d . A .
N3 N 0.84556(13) 1.0742(3) 0.7911(2) 0.0523(15) Uani 1 1 d . . .
N4 N 0.80076(12) 1.0227(3) 0.7584(2) 0.0520(15) Uani 1 1 d . . .
N5 N 0.86727(13) 0.7129(4) 0.6786(2) 0.0516(15) Uani 1 1 d . . .
N6 N 0.90922(12) 0.7802(3) 0.7342(2) 0.0471(14) Uani 1 1 d . . .
S1 S 0.83539(10) 0.7086(3) 0.7855(2) 0.0429(10) Uani 0.55 1 d P A 1
S2 S 0.83031(9) 0.8382(2) 0.85862(17) 0.0639(11) Uani 0.55 1 d P A 1
C1 C 0.8222(3) 0.8363(9) 0.7007(5) 0.065(4) Uani 0.55 1 d PU A 1
C2 C 0.81455(13) 0.7872(3) 0.7918(3) 0.130(2) Uani 0.55 1 d P A 1
C3 C 0.7863(3) 0.8130(8) 0.7524(5) 0.050(3) Uani 0.55 1 d PU A 1
C4 C 0.9058(2) 0.6877(6) 0.8378(4) 0.026(2) Uani 0.55 1 d PU A 1
C1' C 0.8376(2) 0.8940(7) 0.7022(4) 0.013(2) Uani 0.45 1 d PU A 2
C2' C 0.8256(7) 0.718(2) 0.7639(13) 0.089(13) Uiso 0.45 1 d PD A 2
C3' C 0.8115(9) 0.723(3) 0.7056(15) 0.231(19) Uiso 0.45 1 d PD A 2
S1' S 0.8518(4) 0.6644(9) 0.7967(4) 0.223(7) Uani 0.45 1 d P A 2
S2' S 0.81455(13) 0.7872(3) 0.7918(3) 0.130(2) Uani 0.45 1 d P A 2
C4' C 0.8501(5) 0.8934(14) 0.8901(9) 0.088(6) Uani 0.45 1 d PU A 2
C5 C 0.88959(13) 0.8819(4) 0.8346(2) 0.0406(16) Uani 1 1 d . A .
C6 C 0.91067(18) 0.6931(5) 0.9816(3) 0.059(2) Uani 1 1 d . A .
C7 C 0.93053(15) 0.6494(4) 1.0345(2) 0.073(3) Uani 1 1 d G . .
C8 C 0.92136(14) 0.6306(6) 1.0718(3) 0.137(5) Uani 1 1 d G A .
H8 H 0.9029 0.6468 1.0644 0.164 Uiso 1 1 calc R . .
C9 C 0.9399(2) 0.5878(6) 1.1200(3) 0.166(6) Uani 1 1 d G A .
H9 H 0.9337 0.5753 1.1449 0.199 Uiso 1 1 calc R . .
C10 C 0.96753(19) 0.5636(5) 1.1310(3) 0.154(6) Uani 1 1 d G A .
H10 H 0.9799 0.5350 1.1633 0.185 Uiso 1 1 calc R . .
C11 C 0.97670(15) 0.5823(6) 1.0938(4) 0.184(7) Uani 1 1 d G A .
H11 H 0.9952 0.5662 1.1012 0.221 Uiso 1 1 calc R . .
C12 C 0.95820(18) 0.6252(6) 1.0456(3) 0.146(5) Uani 1 1 d G A .
H12 H 0.9643 0.6377 1.0207 0.175 Uiso 1 1 calc R . .
C13 C 0.87529(19) 0.5808(5) 0.9503(3) 0.064(2) Uani 1 1 d . . .
C14 C 0.8538(2) 0.5826(7) 0.9668(3) 0.086(3) Uani 1 1 d . A .
C15 C 0.8428(2) 0.5047(9) 0.9728(4) 0.114(4) Uani 1 1 d . . .
H15 H 0.8300 0.5045 0.9864 0.137 Uiso 1 1 calc R A .
C16 C 0.8503(3) 0.4295(9) 0.9595(5) 0.125(5) Uani 1 1 d . A .
H16 H 0.8419 0.3792 0.9622 0.150 Uiso 1 1 calc R . .
C17 C 0.8701(3) 0.4287(7) 0.9423(4) 0.103(4) Uani 1 1 d . . .
H17 H 0.8753 0.3774 0.9331 0.124 Uiso 1 1 calc R A .
C18 C 0.8829(2) 0.5041(6) 0.9381(4) 0.075(3) Uani 1 1 d . A .
C19 C 0.8435(3) 0.6647(8) 0.9783(4) 0.102(3) Uani 1 1 d . . .
H19 H 0.8577 0.7080 0.9818 0.122 Uiso 1 1 calc R A .
C20 C 0.8424(3) 0.6675(11) 1.0315(6) 0.198(7) Uani 1 1 d . A .
H20A H 0.8241 0.6446 1.0251 0.298 Uiso 1 1 calc R . .
H20B H 0.8442 0.7252 1.0438 0.298 Uiso 1 1 calc R . .
H20C H 0.8581 0.6344 1.0591 0.298 Uiso 1 1 calc R . .
C21 C 0.8139(3) 0.6923(8) 0.9299(5) 0.133(4) Uani 1 1 d . A .
H21A H 0.8139 0.6838 0.8961 0.199 Uiso 1 1 calc R . .
H21B H 0.8107 0.7513 0.9337 0.199 Uiso 1 1 calc R . .
H21C H 0.7986 0.6591 0.9296 0.199 Uiso 1 1 calc R . .
C22 C 0.9044(3) 0.4958(6) 0.9188(4) 0.096(3) Uani 1 1 d . . .
H22 H 0.9123 0.5527 0.9207 0.115 Uiso 1 1 calc R A .
C23 C 0.9301(3) 0.4388(7) 0.9539(6) 0.152(5) Uani 1 1 d . A .
H23A H 0.9404 0.4607 0.9906 0.228 Uiso 1 1 calc R . .
H23B H 0.9429 0.4371 0.9391 0.228 Uiso 1 1 calc R . .
H23C H 0.9233 0.3826 0.9543 0.228 Uiso 1 1 calc R . .
C24 C 0.8904(3) 0.4680(7) 0.8595(5) 0.155(5) Uani 1 1 d . A .
H24A H 0.9046 0.4703 0.8478 0.232 Uiso 1 1 calc R . .
H24B H 0.8744 0.5050 0.8371 0.232 Uiso 1 1 calc R . .
H24C H 0.8834 0.4108 0.8561 0.232 Uiso 1 1 calc R . .
C25 C 0.9401(3) 0.8240(6) 1.0069(3) 0.088(3) Uani 1 1 d . . .
C26 C 0.9665(3) 0.8324(8) 1.0065(5) 0.106(4) Uani 1 1 d . A .
C27 C 0.9847(3) 0.8979(9) 1.0430(6) 0.157(6) Uani 1 1 d U . .
H27 H 1.0022 0.9090 1.0438 0.189 Uiso 1 1 calc R A .
C28 C 0.9788(5) 0.9443(10) 1.0760(6) 0.183(9) Uani 1 1 d U A .
H28 H 0.9918 0.9851 1.0992 0.219 Uiso 1 1 calc R . .
C29 C 0.9543(4) 0.9309(10) 1.0749(5) 0.176(9) Uani 1 1 d . . .
H29 H 0.9502 0.9631 1.0979 0.211 Uiso 1 1 calc R A .
C30 C 0.9337(3) 0.8707(7) 1.0409(4) 0.116(4) Uani 1 1 d . A .
C31 C 0.9738(3) 0.7871(9) 0.9691(6) 0.125(4) Uani 1 1 d . . .
H31 H 0.9587 0.7438 0.9506 0.150 Uiso 1 1 calc R A .
C32 C 1.0029(3) 0.7398(10) 0.9989(8) 0.230(10) Uani 1 1 d . A .
H32A H 1.0186 0.7798 1.0111 0.346 Uiso 1 1 calc R . .
H32B H 1.0040 0.6998 0.9743 0.346 Uiso 1 1 calc R . .
H32C H 1.0043 0.7103 1.0299 0.346 Uiso 1 1 calc R . .
C33 C 0.9728(3) 0.8438(9) 0.9241(6) 0.154(5) Uani 1 1 d . A .
H33A H 0.9533 0.8653 0.9016 0.231 Uiso 1 1 calc R . .
H33B H 0.9783 0.8114 0.9019 0.231 Uiso 1 1 calc R . .
H33C H 0.9860 0.8905 0.9405 0.231 Uiso 1 1 calc R . .
C34 C 0.9061(4) 0.8642(9) 1.0409(7) 0.162(6) Uani 1 1 d U . .
H34 H 0.8954 0.8160 1.0175 0.194 Uiso 1 1 calc R A .
C35 C 0.9094(5) 0.8480(15) 1.0968(8) 0.317(16) Uani 1 1 d . A .
H35A H 0.9206 0.8930 1.1213 0.476 Uiso 1 1 calc R . .
H35B H 0.9192 0.7949 1.1108 0.476 Uiso 1 1 calc R . .
H35C H 0.8905 0.8460 1.0935 0.476 Uiso 1 1 calc R . .
C36 C 0.8876(5) 0.9380(12) 1.0193(13) 0.36(2) Uani 1 1 d U A .
H36A H 0.8936 0.9842 1.0069 0.428 Uiso 1 1 calc R . .
H36B H 0.8696 0.9392 1.0179 0.428 Uiso 1 1 calc R . .
C37 C 0.81707(16) 1.0921(4) 0.7695(3) 0.0491(18) Uani 1 1 d . A .
C38 C 0.80550(15) 1.1805(4) 0.7601(3) 0.0516(19) Uani 1 1 d . . .
C39 C 0.77952(17) 1.2010(4) 0.7131(3) 0.062(2) Uani 1 1 d . A .
H39 H 0.7692 1.1595 0.6870 0.075 Uiso 1 1 calc R . .
C40 C 0.7689(2) 1.2830(5) 0.7050(4) 0.085(3) Uani 1 1 d . . .
H40 H 0.7517 1.2964 0.6731 0.102 Uiso 1 1 calc R A .
C41 C 0.7834(2) 1.3447(5) 0.7433(4) 0.089(3) Uani 1 1 d . A .
H41 H 0.7757 1.3992 0.7380 0.107 Uiso 1 1 calc R . .
C42 C 0.8089(2) 1.3261(5) 0.7888(4) 0.084(3) Uani 1 1 d . . .
H42 H 0.8189 1.3682 0.8147 0.101 Uiso 1 1 calc R A .
C43 C 0.82026(18) 1.2452(5) 0.7972(4) 0.070(2) Uani 1 1 d . A .
H43 H 0.8381 1.2337 0.8282 0.084 Uiso 1 1 calc R . .
C44 C 0.77046(17) 1.0285(4) 0.7421(3) 0.0540(19) Uani 1 1 d . A .
C45 C 0.74972(17) 1.0004(4) 0.6892(3) 0.058(2) Uani 1 1 d . . .
C46 C 0.72049(18) 1.0121(5) 0.6720(4) 0.071(2) Uani 1 1 d . A .
H46 H 0.7066 0.9936 0.6373 0.085 Uiso 1 1 calc R . .
C47 C 0.71148(18) 1.0502(5) 0.7046(4) 0.073(3) Uani 1 1 d . . .
H47 H 0.6918 1.0605 0.6912 0.088 Uiso 1 1 calc R A .
C48 C 0.73147(19) 1.0728(5) 0.7567(4) 0.068(2) Uani 1 1 d . A .
H48 H 0.7251 1.0968 0.7790 0.082 Uiso 1 1 calc R . .
C49 C 0.76130(18) 1.0609(4) 0.7776(3) 0.058(2) Uani 1 1 d . . .
C50 C 0.75908(17) 0.9582(5) 0.6520(3) 0.063(2) Uani 1 1 d . A .
H50 H 0.7788 0.9359 0.6752 0.076 Uiso 1 1 calc R . .
C51 C 0.7600(2) 1.0190(6) 0.6125(4) 0.103(3) Uani 1 1 d . . .
H51A H 0.7415 1.0465 0.5919 0.154 Uiso 1 1 calc R A .
H51B H 0.7644 0.9888 0.5879 0.154 Uiso 1 1 calc R . .
H51C H 0.7748 1.0609 0.6321 0.154 Uiso 1 1 calc R . .
C52 C 0.7396(2) 0.8848(6) 0.6196(4) 0.097(3) Uani 1 1 d . . .
H52A H 0.7211 0.9062 0.5919 0.146 Uiso 1 1 calc R A .
H52B H 0.7369 0.8479 0.6438 0.146 Uiso 1 1 calc R . .
H52C H 0.7486 0.8537 0.6026 0.146 Uiso 1 1 calc R . .
C53 C 0.78228(19) 1.0806(5) 0.8377(3) 0.070(2) Uani 1 1 d . A .
H53 H 0.8020 1.0801 0.8430 0.084 Uiso 1 1 calc R . .
C54 C 0.7774(2) 1.1685(6) 0.8551(4) 0.108(4) Uani 1 1 d . . .
H54A H 0.7590 1.1694 0.8540 0.162 Uiso 1 1 calc R A .
H54B H 0.7774 1.2107 0.8306 0.162 Uiso 1 1 calc R . .
H54C H 0.7928 1.1805 0.8917 0.162 Uiso 1 1 calc R . .
C55 C 0.7809(2) 1.0126(7) 0.8731(4) 0.112(4) Uani 1 1 d . . .
H55A H 0.7616 1.0101 0.8680 0.168 Uiso 1 1 calc R A .
H55B H 0.7946 1.0248 0.9108 0.168 Uiso 1 1 calc R . .
H55C H 0.7856 0.9589 0.8634 0.168 Uiso 1 1 calc R . .
C56 C 0.86731(17) 1.1351(5) 0.7976(4) 0.059(2) Uani 1 1 d . A .
C57 C 0.89063(18) 1.1503(5) 0.8493(4) 0.068(2) Uani 1 1 d . . .
C58 C 0.9111(2) 1.2106(6) 0.8554(5) 0.089(3) Uani 1 1 d . A .
H58 H 0.9267 1.2227 0.8900 0.106 Uiso 1 1 calc R . .
C59 C 0.9084(3) 1.2519(7) 0.8111(7) 0.109(4) Uani 1 1 d . . .
H59 H 0.9220 1.2932 0.8161 0.131 Uiso 1 1 calc R A .
C60 C 0.8867(3) 1.2354(6) 0.7604(5) 0.098(3) Uani 1 1 d . A .
H60 H 0.8859 1.2648 0.7310 0.117 Uiso 1 1 calc R . .
C61 C 0.8656(2) 1.1761(6) 0.7508(4) 0.073(2) Uani 1 1 d . . .
C62 C 0.89357(18) 1.1064(6) 0.9005(3) 0.073(2) Uani 1 1 d . A .
H62 H 0.8791 1.0606 0.8878 0.088 Uiso 1 1 calc R . .
C63 C 0.8873(3) 1.1635(8) 0.9360(5) 0.155(6) Uani 1 1 d . . .
H63A H 0.8924 1.1350 0.9697 0.233 Uiso 1 1 calc R A .
H63B H 0.8670 1.1776 0.9173 0.233 Uiso 1 1 calc R . .
H63C H 0.8986 1.2146 0.9437 0.233 Uiso 1 1 calc R . .
C64 C 0.9227(2) 1.0664(7) 0.9339(4) 0.122(4) Uani 1 1 d . . .
H64A H 0.9257 1.0251 0.9121 0.183 Uiso 1 1 calc R A .
H64B H 0.9237 1.0389 0.9652 0.183 Uiso 1 1 calc R . .
H64C H 0.9376 1.1092 0.9459 0.183 Uiso 1 1 calc R . .
C65 C 0.8420(2) 1.1582(6) 0.6927(4) 0.081(3) Uani 1 1 d . A .
H65 H 0.8270 1.1233 0.6940 0.097 Uiso 1 1 calc R . .
C66 C 0.8276(3) 1.2388(7) 0.6608(5) 0.136(5) Uani 1 1 d . . .
H66A H 0.8188 1.2688 0.6786 0.204 Uiso 1 1 calc R A .
H66B H 0.8128 1.2241 0.6242 0.204 Uiso 1 1 calc R . .
H66C H 0.8420 1.2742 0.6595 0.204 Uiso 1 1 calc R . .
C67 C 0.8548(3) 1.1075(8) 0.6636(5) 0.136(4) Uani 1 1 d . . .
H67A H 0.8708 1.1384 0.6649 0.204 Uiso 1 1 calc R A .
H67B H 0.8400 1.0987 0.6261 0.204 Uiso 1 1 calc R . .
H67C H 0.8616 1.0536 0.6814 0.204 Uiso 1 1 calc R . .
C68 C 0.89322(16) 0.7371(4) 0.6869(3) 0.0513(19) Uani 1 1 d . A .
C69 C 0.90388(17) 0.7210(6) 0.6472(3) 0.067(2) Uani 1 1 d . . .
C70 C 0.89908(18) 0.6412(7) 0.6213(4) 0.084(3) Uani 1 1 d . A .
H70 H 0.8897 0.5976 0.6286 0.101 Uiso 1 1 calc R . .
C71 C 0.9090(3) 0.6305(10) 0.5844(4) 0.122(5) Uani 1 1 d . . .
H71 H 0.9056 0.5788 0.5663 0.146 Uiso 1 1 calc R A .
C72 C 0.9232(3) 0.6909(13) 0.5738(5) 0.149(7) Uani 1 1 d . A .
H72 H 0.9303 0.6805 0.5500 0.178 Uiso 1 1 calc R . .
C73 C 0.9271(2) 0.7661(10) 0.5978(4) 0.130(5) Uani 1 1 d . . .
H73 H 0.9361 0.8093 0.5892 0.156 Uiso 1 1 calc R A .
C74 C 0.9178(2) 0.7818(8) 0.6358(4) 0.098(3) Uani 1 1 d . A .
H74 H 0.9214 0.8343 0.6531 0.118 Uiso 1 1 calc R . .
C75 C 0.84495(17) 0.6756(5) 0.6299(3) 0.060(2) Uani 1 1 d . A .
C76 C 0.8357(2) 0.5933(6) 0.6337(4) 0.083(3) Uani 1 1 d . . .
C77 C 0.8136(2) 0.5560(8) 0.5887(5) 0.109(4) Uani 1 1 d . A .
H77 H 0.8078 0.5016 0.5919 0.131 Uiso 1 1 calc R . .
C78 C 0.7998(3) 0.5947(9) 0.5400(5) 0.118(4) Uani 1 1 d . . .
H78 H 0.7851 0.5671 0.5094 0.141 Uiso 1 1 calc R A .
C79 C 0.8077(2) 0.6745(8) 0.5363(4) 0.099(3) Uani 1 1 d . A .
H79 H 0.7977 0.7021 0.5027 0.119 Uiso 1 1 calc R . .
C80 C 0.83023(18) 0.7182(6) 0.5803(3) 0.070(2) Uani 1 1 d . . .
C81 C 0.8501(3) 0.5436(7) 0.6876(5) 0.110(4) Uani 1 1 d . A .
H81 H 0.8603 0.5846 0.7174 0.133 Uiso 1 1 calc R . .
C82 C 0.8721(3) 0.4815(9) 0.6908(7) 0.181(7) Uani 1 1 d . . .
H82A H 0.8671 0.4640 0.6545 0.272 Uiso 1 1 calc R A .
H82B H 0.8724 0.4329 0.7116 0.272 Uiso 1 1 calc R . .
H82C H 0.8910 0.5077 0.7083 0.272 Uiso 1 1 calc R . .
C83 C 0.8281(3) 0.4951(8) 0.6986(5) 0.154(5) Uani 1 1 d . . .
H83A H 0.8215 0.4453 0.6760 0.230 Uiso 1 1 calc R A .
H83B H 0.8118 0.5311 0.6901 0.230 Uiso 1 1 calc R . .
H83C H 0.8375 0.4789 0.7365 0.230 Uiso 1 1 calc R . .
C84 C 0.8367(2) 0.8101(7) 0.5726(3) 0.089(3) Uani 1 1 d . A .
H84 H 0.8530 0.8300 0.6076 0.107 Uiso 1 1 calc R . .
C85 C 0.8464(2) 0.8167(7) 0.5287(4) 0.114(4) Uani 1 1 d . . .
H85A H 0.8635 0.7823 0.5398 0.171 Uiso 1 1 calc R A .
H85B H 0.8509 0.8747 0.5254 0.171 Uiso 1 1 calc R . .
H85C H 0.8310 0.7970 0.4941 0.171 Uiso 1 1 calc R . .
C86 C 0.8109(3) 0.8683(7) 0.5573(4) 0.136(5) Uani 1 1 d . . .
H86A H 0.7957 0.8557 0.5207 0.204 Uiso 1 1 calc R A .
H86B H 0.8169 0.9263 0.5592 0.204 Uiso 1 1 calc R . .
H86C H 0.8038 0.8597 0.5823 0.204 Uiso 1 1 calc R . .
C87 C 0.93967(15) 0.7974(5) 0.7587(3) 0.0521(19) Uani 1 1 d . A .
C88 C 0.94896(18) 0.8804(6) 0.7666(3) 0.064(2) Uani 1 1 d . . .
C89 C 0.9784(2) 0.8962(7) 0.7915(4) 0.083(3) Uani 1 1 d . A .
H89 H 0.9851 0.9519 0.7964 0.100 Uiso 1 1 calc R . .
C90 C 0.9981(2) 0.8308(9) 0.8093(4) 0.103(4) Uani 1 1 d . . .
H90 H 1.0179 0.8426 0.8257 0.124 Uiso 1 1 calc R A .
C91 C 0.9890(2) 0.7501(8) 0.8033(4) 0.098(3) Uani 1 1 d . A .
H91 H 1.0028 0.7067 0.8160 0.117 Uiso 1 1 calc R . .
C92 C 0.95933(19) 0.7296(6) 0.7785(3) 0.067(2) Uani 1 1 d . . .
C93 C 0.9288(2) 0.9555(5) 0.7483(4) 0.076(3) Uani 1 1 d . A .
H93 H 0.9089 0.9339 0.7326 0.091 Uiso 1 1 calc R . .
C94 C 0.9303(3) 1.0070(7) 0.7036(5) 0.141(5) Uani 1 1 d . . .
H94A H 0.9176 1.0553 0.6941 0.212 Uiso 1 1 calc R A .
H94B H 0.9243 0.9721 0.6719 0.212 Uiso 1 1 calc R . .
H94C H 0.9500 1.0260 0.7170 0.212 Uiso 1 1 calc R . .
C95 C 0.9340(2) 1.0154(6) 0.7929(4) 0.104(3) Uani 1 1 d . . .
H95A H 0.9302 0.9872 0.8189 0.157 Uiso 1 1 calc R A .
H95B H 0.9212 1.0633 0.7777 0.157 Uiso 1 1 calc R . .
H95C H 0.9539 1.0345 0.8108 0.157 Uiso 1 1 calc R . .
C96 C 0.9510(2) 0.6390(7) 0.7749(4) 0.092(3) Uani 1 1 d . A .
H96 H 0.9297 0.6357 0.7575 0.110 Uiso 1 1 calc R . .
C97 C 0.9608(2) 0.5819(8) 0.7431(5) 0.147(5) Uani 1 1 d . . .
H97A H 0.9594 0.6127 0.7125 0.221 Uiso 1 1 calc R A .
H97B H 0.9484 0.5327 0.7300 0.221 Uiso 1 1 calc R . .
H97C H 0.9806 0.5643 0.7667 0.221 Uiso 1 1 calc R . .
C98 C 0.9645(3) 0.5983(9) 0.8330(5) 0.160(5) Uani 1 1 d . . .
H98A H 0.9850 0.6108 0.8534 0.240 Uiso 1 1 calc R A .
H98B H 0.9618 0.5379 0.8294 0.240 Uiso 1 1 calc R . .
H98C H 0.9551 0.6211 0.8518 0.240 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N2 2.258(6) . ?
Lu1 N1 2.333(6) . ?
Lu1 C5 2.434(6) . ?
Lu1 C4 2.529(9) . ?
Lu1 S1' 2.604(10) . ?
Lu1 S2 2.651(4) . ?
Lu1 C4' 2.67(2) . ?
Lu1 S1 2.683(5) . ?
Lu1 C6 2.732(7) . ?
Lu1 Lu3 3.3047(14) . ?
Lu1 Lu2 3.5086(10) . ?
Lu2 N3 2.283(6) . ?
Lu2 N4 2.321(6) . ?
Lu2 C5 2.396(6) . ?
Lu2 C1' 2.481(11) . ?
Lu2 C2 2.641(5) . ?
Lu2 C1 2.657(13) . ?
Lu2 C4' 2.66(2) . ?
Lu2 S2 2.664(4) . ?
Lu2 C37 2.757(7) . ?
Lu2 Lu3 3.3434(9) . ?
Lu3 N6 2.271(6) . ?
Lu3 N5 2.348(6) . ?
Lu3 C5 2.458(6) . ?
Lu3 C4 2.505(9) . ?
Lu3 C1' 2.513(10) . ?
Lu3 C1 2.543(13) . ?
Lu3 S1' 2.696(10) . ?
Lu3 C68 2.751(8) . ?
Lu3 S1 2.777(5) . ?
Lu3 C2' 2.84(3) . ?
N1 C6 1.313(9) . ?
N1 C13 1.427(9) . ?
N2 C6 1.340(9) . ?
N2 C25 1.466(10) . ?
N3 C37 1.344(8) . ?
N3 C56 1.439(9) . ?
N4 C37 1.329(8) . ?
N4 C44 1.434(9) . ?
N5 C68 1.329(9) . ?
N5 C75 1.415(9) . ?
N6 C68 1.351(9) . ?
N6 C87 1.427(8) . ?
S1 C2 1.725(8) . ?
S2 C2 1.822(8) . ?
C2 C3 1.405(12) . ?
C2' C3' 1.427(19) . ?
C2' S1' 1.48(3) . ?
C6 C7 1.495(8) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C18 1.371(12) . ?
C13 C14 1.428(12) . ?
C14 C15 1.405(14) . ?
C14 C19 1.499(14) . ?
C15 C16 1.358(17) . ?
C16 C17 1.362(16) . ?
C17 C18 1.399(13) . ?
C18 C22 1.493(13) . ?
C19 C20 1.534(14) . ?
C19 C21 1.541(14) . ?
C22 C23 1.514(13) . ?
C22 C24 1.515(13) . ?
C25 C30 1.380(15) . ?
C25 C26 1.407(15) . ?
C26 C27 1.435(16) . ?
C26 C31 1.474(16) . ?
C27 C28 1.34(2) . ?
C28 C29 1.30(2) . ?
C29 C30 1.400(15) . ?
C30 C34 1.464(17) . ?
C31 C32 1.530(16) . ?
C31 C33 1.531(16) . ?
C34 C36 1.44(2) . ?
C34 C35 1.515(19) . ?
C37 C38 1.491(9) . ?
C38 C43 1.387(10) . ?
C38 C39 1.389(9) . ?
C39 C40 1.380(10) . ?
C40 C41 1.367(12) . ?
C41 C42 1.351(11) . ?
C42 C43 1.379(10) . ?
C44 C49 1.409(10) . ?
C44 C45 1.410(10) . ?
C45 C46 1.384(10) . ?
C45 C50 1.517(10) . ?
C46 C47 1.367(11) . ?
C47 C48 1.360(11) . ?
C48 C49 1.395(10) . ?
C49 C53 1.522(11) . ?
C50 C51 1.489(11) . ?
C50 C52 1.514(10) . ?
C53 C55 1.492(11) . ?
C53 C54 1.534(11) . ?
C56 C57 1.381(11) . ?
C56 C61 1.432(11) . ?
C57 C58 1.386(11) . ?
C57 C62 1.536(12) . ?
C58 C59 1.350(14) . ?
C59 C60 1.337(14) . ?
C60 C61 1.374(12) . ?
C61 C65 1.508(12) . ?
C62 C64 1.488(12) . ?
C62 C63 1.500(12) . ?
C65 C66 1.522(12) . ?
C65 C67 1.526(13) . ?
C68 C69 1.507(10) . ?
C69 C74 1.343(12) . ?
C69 C70 1.410(12) . ?
C70 C71 1.389(13) . ?
C71 C72 1.338(18) . ?
C72 C73 1.327(18) . ?
C73 C74 1.404(13) . ?
C75 C80 1.387(11) . ?
C75 C76 1.408(11) . ?
C76 C77 1.355(12) . ?
C76 C81 1.532(13) . ?
C77 C78 1.337(14) . ?
C78 C79 1.346(14) . ?
C79 C80 1.397(12) . ?
C80 C84 1.528(12) . ?
C81 C82 1.491(16) . ?
C81 C83 1.545(14) . ?
C84 C86 1.517(12) . ?
C84 C85 1.562(12) . ?
C87 C88 1.376(10) . ?
C87 C92 1.397(10) . ?
C88 C89 1.376(11) . ?
C88 C93 1.500(11) . ?
C89 C90 1.368(13) . ?
C90 C91 1.339(14) . ?
C91 C92 1.402(13) . ?
C92 C96 1.482(12) . ?
C93 C95 1.484(11) . ?
C93 C94 1.532(12) . ?
C96 C97 1.532(13) . ?
C96 C98 1.558(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
N2 Lu1 N1 57.9(2) . . ?
N2 Lu1 C5 105.3(2) . . ?
N1 Lu1 C5 162.1(2) . . ?
N2 Lu1 C4 97.4(3) . . ?
N1 Lu1 C4 96.2(3) . . ?
C5 Lu1 C4 79.2(3) . . ?
N2 Lu1 S1' 141.7(4) . . ?
N1 Lu1 S1' 92.9(3) . . ?
C5 Lu1 S1' 99.2(3) . . ?
C4 Lu1 S1' 58.6(5) . . ?
N2 Lu1 S2 118.6(2) . . ?
N1 Lu1 S2 103.37(17) . . ?
C5 Lu1 S2 89.80(17) . . ?
C4 Lu1 S2 144.0(2) . . ?
S1' Lu1 S2 90.1(5) . . ?
N2 Lu1 C4' 97.2(5) . . ?
N1 Lu1 C4' 109.1(5) . . ?
C5 Lu1 C4' 77.0(5) . . ?
C4 Lu1 C4' 154.7(5) . . ?
S1' Lu1 C4' 117.0(7) . . ?
S2 Lu1 C4' 28.5(5) . . ?
N2 Lu1 S1 160.70(18) . . ?
N1 Lu1 S1 103.75(18) . . ?
C5 Lu1 S1 92.19(18) . . ?
C4 Lu1 S1 77.6(2) . . ?
S1' Lu1 S1 22.5(4) . . ?
S2 Lu1 S1 68.62(14) . . ?
C4' Lu1 S1 94.6(5) . . ?
N2 Lu1 C6 29.2(2) . . ?
N1 Lu1 C6 28.7(2) . . ?
C5 Lu1 C6 134.1(2) . . ?
C4 Lu1 C6 96.6(3) . . ?
S1' Lu1 C6 117.7(4) . . ?
S2 Lu1 C6 114.95(19) . . ?
C4' Lu1 C6 106.2(5) . . ?
S1 Lu1 C6 132.0(2) . . ?
N2 Lu1 Lu3 134.80(19) . . ?
N1 Lu1 Lu3 138.60(15) . . ?
C5 Lu1 Lu3 47.81(15) . . ?
C4 Lu1 Lu3 48.7(2) . . ?
S1' Lu1 Lu3 52.7(2) . . ?
S2 Lu1 Lu3 99.28(8) . . ?
C4' Lu1 Lu3 107.3(5) . . ?
S1 Lu1 Lu3 54.06(11) . . ?
C6 Lu1 Lu3 145.09(17) . . ?
N2 Lu1 Lu2 131.57(16) . . ?
N1 Lu1 Lu2 152.15(15) . . ?
C5 Lu1 Lu2 43.00(15) . . ?
C4 Lu1 Lu2 106.8(2) . . ?
S1' Lu1 Lu2 86.1(4) . . ?
S2 Lu1 Lu2 48.85(8) . . ?
C4' Lu1 Lu2 48.7(5) . . ?
S1 Lu1 Lu2 67.29(9) . . ?
C6 Lu1 Lu2 153.29(16) . . ?
Lu3 Lu1 Lu2 58.684(17) . . ?
N3 Lu2 N4 57.8(2) . . ?
N3 Lu2 C5 102.1(2) . . ?
N4 Lu2 C5 159.6(2) . . ?
N3 Lu2 C1' 100.6(3) . . ?
N4 Lu2 C1' 99.8(3) . . ?
C5 Lu2 C1' 87.0(3) . . ?
N3 Lu2 C2 155.6(2) . . ?
N4 Lu2 C2 100.0(2) . . ?
C5 Lu2 C2 98.9(2) . . ?
C1' Lu2 C2 92.8(3) . . ?
N3 Lu2 C1 123.2(4) . . ?
N4 Lu2 C1 99.2(3) . . ?
C5 Lu2 C1 95.5(3) . . ?
C1' Lu2 C1 26.9(4) . . ?
C2 Lu2 C1 66.3(4) . . ?
N3 Lu2 C4' 104.3(5) . . ?
N4 Lu2 C4' 102.1(5) . . ?
C5 Lu2 C4' 77.9(5) . . ?
C1' Lu2 C4' 153.0(5) . . ?
C2 Lu2 C4' 68.1(5) . . ?
C1 Lu2 C4' 132.2(6) . . ?
N3 Lu2 S2 126.97(17) . . ?
N4 Lu2 S2 99.13(17) . . ?
C5 Lu2 S2 90.31(17) . . ?
C1' Lu2 S2 131.7(3) . . ?
C2 Lu2 S2 40.18(17) . . ?
C1 Lu2 S2 106.1(4) . . ?
C4' Lu2 S2 28.4(5) . . ?
N3 Lu2 C37 29.04(19) . . ?
N4 Lu2 C37 28.74(19) . . ?
C5 Lu2 C37 131.1(2) . . ?
C1' Lu2 C37 101.8(3) . . ?
C2 Lu2 C37 128.1(2) . . ?
C1 Lu2 C37 113.9(3) . . ?
C4' Lu2 C37 105.0(5) . . ?
S2 Lu2 C37 115.50(17) . . ?
N3 Lu2 Lu3 128.02(15) . . ?
N4 Lu2 Lu3 146.75(14) . . ?
C5 Lu2 Lu3 47.24(16) . . ?
C1' Lu2 Lu3 48.4(2) . . ?
C2 Lu2 Lu3 75.91(14) . . ?
C1 Lu2 Lu3 48.5(3) . . ?
C4' Lu2 Lu3 106.5(5) . . ?
S2 Lu2 Lu3 98.07(8) . . ?
C37 Lu2 Lu3 146.24(15) . . ?
N3 Lu2 Lu1 134.38(14) . . ?
N4 Lu2 Lu1 147.51(15) . . ?
C5 Lu2 Lu1 43.85(15) . . ?
C1' Lu2 Lu1 105.3(2) . . ?
C2 Lu2 Lu1 58.91(14) . . ?
C1 Lu2 Lu1 94.2(3) . . ?
C4' Lu2 Lu1 48.9(5) . . ?
S2 Lu2 Lu1 48.53(8) . . ?
C37 Lu2 Lu1 151.66(15) . . ?
Lu3 Lu2 Lu1 57.61(2) . . ?
N6 Lu3 N5 58.1(2) . . ?
N6 Lu3 C5 107.7(2) . . ?
N5 Lu3 C5 163.3(2) . . ?
N6 Lu3 C4 88.9(3) . . ?
N5 Lu3 C4 107.4(3) . . ?
C5 Lu3 C4 79.2(3) . . ?
N6 Lu3 C1' 108.0(3) . . ?
N5 Lu3 C1' 91.3(3) . . ?
C5 Lu3 C1' 84.9(3) . . ?
C4 Lu3 C1' 159.8(3) . . ?
N6 Lu3 C1 126.8(4) . . ?
N5 Lu3 C1 86.9(3) . . ?
C5 Lu3 C1 96.9(3) . . ?
C4 Lu3 C1 142.7(4) . . ?
C1' Lu3 C1 27.6(4) . . ?
N6 Lu3 S1' 134.5(5) . . ?
N5 Lu3 S1' 100.3(3) . . ?
C5 Lu3 S1' 96.2(3) . . ?
C4 Lu3 S1' 57.7(5) . . ?
C1' Lu3 S1' 112.3(5) . . ?
C1 Lu3 S1' 86.3(6) . . ?
N6 Lu3 C68 29.26(19) . . ?
N5 Lu3 C68 28.86(19) . . ?
C5 Lu3 C68 136.1(2) . . ?
C4 Lu3 C68 100.3(3) . . ?
C1' Lu3 C68 99.8(3) . . ?
C1 Lu3 C68 107.2(3) . . ?
S1' Lu3 C68 121.0(4) . . ?
N6 Lu3 S1 154.94(16) . . ?
N5 Lu3 S1 106.92(19) . . ?
C5 Lu3 S1 89.47(18) . . ?
C4 Lu3 S1 76.2(3) . . ?
C1' Lu3 S1 91.2(3) . . ?
C1 Lu3 S1 66.6(4) . . ?
S1' Lu3 S1 21.7(4) . . ?
C68 Lu3 S1 133.56(19) . . ?
N6 Lu3 C2' 155.7(7) . . ?
N5 Lu3 C2' 100.3(7) . . ?
C5 Lu3 C2' 95.2(7) . . ?
C4 Lu3 C2' 87.6(7) . . ?
C1' Lu3 C2' 81.4(7) . . ?
C1 Lu3 C2' 55.6(7) . . ?
S1' Lu3 C2' 31.0(6) . . ?
C68 Lu3 C2' 128.7(7) . . ?
S1 Lu3 C2' 11.9(6) . . ?
N6 Lu3 Lu1 129.95(14) . . ?
N5 Lu3 Lu1 147.85(14) . . ?
C5 Lu3 Lu1 47.21(15) . . ?
C4 Lu3 Lu1 49.3(2) . . ?
C1' Lu3 Lu1 110.5(2) . . ?
C1 Lu3 Lu1 101.5(3) . . ?
S1' Lu3 Lu1 50.2(2) . . ?
C68 Lu3 Lu1 149.46(14) . . ?
S1 Lu3 Lu1 51.48(12) . . ?
C2' Lu3 Lu1 62.0(6) . . ?
N6 Lu3 Lu2 135.96(14) . . ?
N5 Lu3 Lu2 137.18(14) . . ?
C5 Lu3 Lu2 45.71(14) . . ?
C4 Lu3 Lu2 112.4(2) . . ?
C1' Lu3 Lu2 47.6(2) . . ?
C1 Lu3 Lu2 51.5(3) . . ?
S1' Lu3 Lu2 88.1(4) . . ?
C68 Lu3 Lu2 145.06(14) . . ?
S1 Lu3 Lu2 69.02(9) . . ?
C2' Lu3 Lu2 66.8(7) . . ?
Lu1 Lu3 Lu2 63.705(15) . . ?
C6 N1 C13 122.3(6) . . ?
C6 N1 Lu1 92.8(5) . . ?
C13 N1 Lu1 144.7(5) . . ?
C6 N2 C25 122.9(6) . . ?
C6 N2 Lu1 95.4(5) . . ?
C25 N2 Lu1 140.7(5) . . ?
C37 N3 C56 124.3(6) . . ?
C37 N3 Lu2 95.5(4) . . ?
C56 N3 Lu2 138.8(4) . . ?
C37 N4 C44 121.0(6) . . ?
C37 N4 Lu2 94.2(4) . . ?
C44 N4 Lu2 143.9(4) . . ?
C68 N5 C75 125.3(6) . . ?
C68 N5 Lu3 92.7(4) . . ?
C75 N5 Lu3 140.6(5) . . ?
C68 N6 C87 124.8(6) . . ?
C68 N6 Lu3 95.5(4) . . ?
C87 N6 Lu3 138.5(4) . . ?
C2 S1 Lu1 87.2(3) . . ?
C2 S1 Lu3 109.3(3) . . ?
Lu1 S1 Lu3 74.47(11) . . ?
C2 S2 Lu1 86.3(2) . . ?
C2 S2 Lu2 69.2(2) . . ?
Lu1 S2 Lu2 82.63(10) . . ?
Lu3 C1 Lu2 80.0(4) . . ?
C3 C2 S1 127.5(7) . . ?
C3 C2 S2 116.5(7) . . ?
S1 C2 S2 115.9(4) . . ?
C3 C2 Lu2 95.2(6) . . ?
S1 C2 Lu2 104.6(3) . . ?
S2 C2 Lu2 70.6(2) . . ?
Lu3 C4 Lu1 82.1(3) . . ?
Lu2 C1' Lu3 84.0(3) . . ?
C3' C2' S1' 123(3) . . ?
C3' C2' Lu3 83(2) . . ?
S1' C2' Lu3 69.2(13) . . ?
C2' S1' Lu1 98.8(15) . . ?
C2' S1' Lu3 79.8(13) . . ?
Lu1 S1' Lu3 77.1(3) . . ?
Lu2 C4' Lu1 82.5(6) . . ?
Lu2 C5 Lu1 93.2(2) . . ?
Lu2 C5 Lu3 87.1(2) . . ?
Lu1 C5 Lu3 85.0(2) . . ?
N1 C6 N2 113.8(6) . . ?
N1 C6 C7 123.3(7) . . ?
N2 C6 C7 122.6(7) . . ?
N1 C6 Lu1 58.5(4) . . ?
N2 C6 Lu1 55.4(4) . . ?
C7 C6 Lu1 171.5(6) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 120.9(6) . . ?
C12 C7 C6 119.1(6) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C18 C13 N1 122.5(9) . . ?
C18 C13 C14 118.7(9) . . ?
N1 C13 C14 118.6(9) . . ?
C15 C14 C13 117.9(11) . . ?
C15 C14 C19 120.7(11) . . ?
C13 C14 C19 121.4(9) . . ?
C16 C15 C14 122.2(13) . . ?
C15 C16 C17 119.3(13) . . ?
C16 C17 C18 120.9(12) . . ?
C13 C18 C17 120.8(10) . . ?
C13 C18 C22 122.8(9) . . ?
C17 C18 C22 116.4(10) . . ?
C14 C19 C20 115.6(11) . . ?
C14 C19 C21 111.8(9) . . ?
C20 C19 C21 109.7(11) . . ?
C18 C22 C23 114.4(9) . . ?
C18 C22 C24 112.7(10) . . ?
C23 C22 C24 109.5(10) . . ?
C30 C25 C26 123.1(11) . . ?
C30 C25 N2 117.9(12) . . ?
C26 C25 N2 118.9(10) . . ?
C25 C26 C27 112.0(14) . . ?
C25 C26 C31 125.1(10) . . ?
C27 C26 C31 122.5(14) . . ?
C28 C27 C26 125.7(17) . . ?
C29 C28 C27 118.2(15) . . ?
C28 C29 C30 123.6(18) . . ?
C25 C30 C29 117.2(14) . . ?
C25 C30 C34 123.8(11) . . ?
C29 C30 C34 118.9(14) . . ?
C26 C31 C32 113.3(13) . . ?
C26 C31 C33 113.3(12) . . ?
C32 C31 C33 110.3(14) . . ?
C36 C34 C30 114.3(15) . . ?
C36 C34 C35 105.9(16) . . ?
C30 C34 C35 114.5(17) . . ?
N4 C37 N3 112.6(6) . . ?
N4 C37 C38 124.4(6) . . ?
N3 C37 C38 123.0(6) . . ?
N4 C37 Lu2 57.1(3) . . ?
N3 C37 Lu2 55.5(3) . . ?
C38 C37 Lu2 178.1(6) . . ?
C43 C38 C39 117.7(7) . . ?
C43 C38 C37 121.7(7) . . ?
C39 C38 C37 120.7(7) . . ?
C40 C39 C38 120.1(8) . . ?
C41 C40 C39 121.0(8) . . ?
C42 C41 C40 119.6(8) . . ?
C41 C42 C43 120.4(8) . . ?
C42 C43 C38 121.1(8) . . ?
C49 C44 C45 120.2(7) . . ?
C49 C44 N4 121.4(7) . . ?
C45 C44 N4 118.4(7) . . ?
C46 C45 C44 118.1(8) . . ?
C46 C45 C50 120.8(7) . . ?
C44 C45 C50 121.1(7) . . ?
C47 C46 C45 121.9(8) . . ?
C48 C47 C46 119.7(8) . . ?
C47 C48 C49 121.7(8) . . ?
C48 C49 C44 117.9(8) . . ?
C48 C49 C53 119.0(8) . . ?
C44 C49 C53 123.1(7) . . ?
C51 C50 C52 107.9(7) . . ?
C51 C50 C45 112.4(7) . . ?
C52 C50 C45 113.1(7) . . ?
C55 C53 C49 110.2(7) . . ?
C55 C53 C54 111.2(8) . . ?
C49 C53 C54 113.2(7) . . ?
C57 C56 C61 120.4(8) . . ?
C57 C56 N3 119.0(8) . . ?
C61 C56 N3 120.5(8) . . ?
C56 C57 C58 118.6(9) . . ?
C56 C57 C62 122.1(8) . . ?
C58 C57 C62 119.2(9) . . ?
C59 C58 C57 120.1(10) . . ?
C60 C59 C58 122.2(11) . . ?
C59 C60 C61 121.4(11) . . ?
C60 C61 C56 117.0(9) . . ?
C60 C61 C65 119.6(10) . . ?
C56 C61 C65 123.4(8) . . ?
C64 C62 C63 109.7(8) . . ?
C64 C62 C57 111.7(8) . . ?
C63 C62 C57 113.8(8) . . ?
C61 C65 C66 112.6(9) . . ?
C61 C65 C67 109.4(8) . . ?
C66 C65 C67 110.1(9) . . ?
N5 C68 N6 113.6(6) . . ?
N5 C68 C69 124.0(7) . . ?
N6 C68 C69 122.4(7) . . ?
N5 C68 Lu3 58.5(4) . . ?
N6 C68 Lu3 55.3(4) . . ?
C69 C68 Lu3 175.0(6) . . ?
C74 C69 C70 119.4(8) . . ?
C74 C69 C68 120.8(9) . . ?
C70 C69 C68 119.8(9) . . ?
C71 C70 C69 117.2(11) . . ?
C72 C71 C70 123.2(13) . . ?
C73 C72 C71 118.7(12) . . ?
C72 C73 C74 121.5(13) . . ?
C69 C74 C73 119.9(11) . . ?
C80 C75 C76 118.7(8) . . ?
C80 C75 N5 123.5(8) . . ?
C76 C75 N5 117.5(8) . . ?
C77 C76 C75 119.9(10) . . ?
C77 C76 C81 118.3(10) . . ?
C75 C76 C81 121.8(8) . . ?
C78 C77 C76 122.4(11) . . ?
C77 C78 C79 118.2(11) . . ?
C78 C79 C80 123.6(11) . . ?
C75 C80 C79 117.1(9) . . ?
C75 C80 C84 123.3(8) . . ?
C79 C80 C84 119.6(9) . . ?
C82 C81 C76 112.3(11) . . ?
C82 C81 C83 108.0(10) . . ?
C76 C81 C83 113.7(10) . . ?
C86 C84 C80 112.2(9) . . ?
C86 C84 C85 110.0(8) . . ?
C80 C84 C85 111.2(8) . . ?
C88 C87 C92 121.8(8) . . ?
C88 C87 N6 119.0(7) . . ?
C92 C87 N6 119.0(7) . . ?
C87 C88 C89 118.5(8) . . ?
C87 C88 C93 124.0(7) . . ?
C89 C88 C93 117.5(8) . . ?
C90 C89 C88 120.8(10) . . ?
C91 C90 C89 120.6(10) . . ?
C90 C91 C92 121.5(10) . . ?
C87 C92 C91 116.7(9) . . ?
C87 C92 C96 124.9(8) . . ?
C91 C92 C96 118.5(9) . . ?
C95 C93 C88 114.4(8) . . ?
C95 C93 C94 107.2(8) . . ?
C88 C93 C94 112.4(8) . . ?
C92 C96 C97 115.4(9) . . ?
C92 C96 C98 111.2(9) . . ?
C97 C96 C98 105.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.113

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.006 987 182 ' '
2 0.250 0.193 0.000 487 88 ' '
3 0.500 0.000 -0.006 987 182 ' '
4 0.750 0.693 0.000 487 88 ' '
5 0.461 0.663 0.047 19 2 ' '
6 0.961 0.163 0.047 19 2 ' '
7 0.155 0.939 0.057 6 1 ' '
8 0.655 0.439 0.057 6 1 ' '
9 0.250 0.562 0.500 487 87 ' '
10 0.750 1.062 0.500 487 87 ' '
11 0.039 0.163 0.453 19 1 ' '
12 0.539 0.663 0.453 19 1 ' '
13 0.345 0.439 0.443 6 0 ' '
14 0.845 0.939 0.443 6 0 ' '
15 0.461 0.337 0.547 20 2 ' '
16 0.961 0.837 0.547 20 2 ' '
17 0.155 0.061 0.557 7 1 ' '
18 0.655 0.561 0.557 7 1 ' '
19 0.039 0.837 0.953 20 1 ' '
20 0.539 0.337 0.953 20 1 ' '
21 0.345 0.561 0.943 7 0 ' '
22 0.845 0.061 0.943 7 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 845817'
#TrackingRef 'Complex 6.cif'


_audit_update_record             
;
2011-09-23 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H137 Lu3 N6'
_chemical_formula_weight         2020.13

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.234(6)
_cell_length_b                   18.459(6)
_cell_length_c                   22.201(7)
_cell_angle_alpha                78.852(4)
_cell_angle_beta                 81.612(5)
_cell_angle_gamma                60.927(4)
_cell_volume                     6396(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10971
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_T_max  0.6788
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26654
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.10
_reflns_number_total             22203
_reflns_number_gt                14508
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F\^2\^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F\^2\^, conventional R-factors R are based
on F, with F set to zero for negative F\^2\^. The threshold expression of
F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F\^2\^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ\^2\^(Fo\^2\^)+(0.0836P)\^2\^+0.7560P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22203
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.771351(19) 0.219985(19) 0.745853(15) 0.04576(10) Uani 1 1 d D . .
Lu2 Lu 0.756046(19) 0.402755(19) 0.730505(15) 0.04827(10) Uani 1 1 d D . .
Lu3 Lu 0.940183(18) 0.241065(19) 0.728795(15) 0.04632(10) Uani 1 1 d D . .
N1 N 0.7157(4) 0.1296(4) 0.7796(3) 0.0520(15) Uani 1 1 d . . .
N2 N 0.7231(3) 0.1671(3) 0.6786(3) 0.0455(14) Uani 1 1 d . . .
N3 N 1.0597(3) 0.2001(3) 0.6605(3) 0.0452(14) Uani 1 1 d . . .
N4 N 1.0730(4) 0.1917(4) 0.7597(3) 0.0544(16) Uani 1 1 d . . .
N5 N 0.6767(4) 0.5235(4) 0.7730(3) 0.0589(17) Uani 1 1 d . . .
N6 N 0.6926(3) 0.5314(3) 0.6705(3) 0.0447(14) Uani 1 1 d . . .
C1 C 0.8270(5) 0.2984(5) 0.6506(3) 0.0549(19) Uani 1 1 d D . .
H1A H 0.8834(15) 0.264(3) 0.6312(13) 0.066 Uiso 1 1 d D . .
H1B H 0.792(3) 0.279(3) 0.6365(13) 0.066 Uiso 1 1 d D . .
H1C H 0.809(3) 0.3550(14) 0.6293(13) 0.066 Uiso 1 1 d D . .
C2 C 0.6501(5) 0.3606(5) 0.7258(4) 0.060(2) Uani 1 1 d D . .
H2A H 0.628(2) 0.331(2) 0.7558(17) 0.072 Uiso 1 1 d D . .
H2B H 0.6237(19) 0.4188(15) 0.731(2) 0.072 Uiso 1 1 d D . .
H2C H 0.635(2) 0.360(3) 0.6852(12) 0.072 Uiso 1 1 d D . .
C3 C 0.8970(5) 0.3968(6) 0.7136(4) 0.081(3) Uani 1 1 d D . .
H3A H 0.883(3) 0.425(3) 0.6733(13) 0.097 Uiso 1 1 d D . .
H3B H 0.873(3) 0.430(3) 0.7441(18) 0.097 Uiso 1 1 d D . .
H3C H 0.9550(14) 0.358(2) 0.716(3) 0.097 Uiso 1 1 d D . .
C4 C 0.9224(5) 0.1192(5) 0.7329(4) 0.060(2) Uani 1 1 d D . .
H4A H 0.952(3) 0.094(2) 0.7700(14) 0.072 Uiso 1 1 d D . .
H4B H 0.8887(18) 0.0926(19) 0.731(2) 0.072 Uiso 1 1 d D . .
H4C H 0.964(2) 0.108(2) 0.6983(16) 0.072 Uiso 1 1 d D . .
C5 C 0.8809(6) 0.2919(7) 0.8491(4) 0.083(3) Uani 1 1 d D . .
H5A H 0.892(4) 0.254(3) 0.8888(16) 0.100 Uiso 1 1 d D . .
H5B H 0.934(2) 0.283(4) 0.8286(19) 0.100 Uiso 1 1 d D . .
H5C H 0.852(3) 0.3484(18) 0.860(3) 0.100 Uiso 1 1 d D . .
C6 C 0.8258(5) 0.2772(5) 0.8110(3) 0.056(2) Uani 1 1 d D . .
C7 C 0.7739(5) 0.2536(6) 0.8413(4) 0.066(2) Uani 1 1 d . . .
C8 C 0.7534(6) 0.2489(7) 0.9076(4) 0.083(3) Uani 1 1 d . . .
C9 C 0.7734(8) 0.1739(8) 0.9458(5) 0.111(4) Uani 1 1 d . . .
H9A H 0.7998 0.1247 0.9282 0.133 Uiso 1 1 calc R . .
C10 C 0.7562(9) 0.1687(10) 1.0079(6) 0.142(6) Uani 1 1 d . . .
H10A H 0.7709 0.1169 1.0319 0.171 Uiso 1 1 calc R . .
C11 C 0.7165(11) 0.2413(12) 1.0353(6) 0.148(6) Uani 1 1 d . . .
H11A H 0.7033 0.2385 1.0774 0.178 Uiso 1 1 calc R . .
C12 C 0.6973(9) 0.3167(10) 0.9997(6) 0.131(5) Uani 1 1 d . . .
H12A H 0.6711 0.3650 1.0182 0.157 Uiso 1 1 calc R . .
C13 C 0.7156(7) 0.3230(7) 0.9368(5) 0.101(4) Uani 1 1 d . . .
H13A H 0.7036 0.3748 0.9136 0.121 Uiso 1 1 calc R . .
C14 C 0.7042(4) 0.1190(4) 0.7250(4) 0.0470(18) Uani 1 1 d . . .
C15 C 0.6738(5) 0.0596(5) 0.7154(4) 0.055(2) Uani 1 1 d . . .
C16 C 0.6150(6) 0.0454(5) 0.7555(4) 0.068(2) Uani 1 1 d . . .
H16A H 0.5901 0.0752 0.7886 0.082 Uiso 1 1 calc R . .
C17 C 0.5940(6) -0.0129(6) 0.7458(5) 0.090(3) Uani 1 1 d . . .
H17A H 0.5568 -0.0242 0.7743 0.108 Uiso 1 1 calc R . .
C18 C 0.6253(7) -0.0558(7) 0.6960(6) 0.096(4) Uani 1 1 d . . .
H18A H 0.6083 -0.0937 0.6900 0.116 Uiso 1 1 calc R . .
C19 C 0.6835(7) -0.0406(6) 0.6549(5) 0.093(3) Uani 1 1 d . . .
H19A H 0.7071 -0.0695 0.6213 0.112 Uiso 1 1 calc R . .
C20 C 0.7055(6) 0.0163(5) 0.6642(4) 0.073(3) Uani 1 1 d . . .
H20A H 0.7429 0.0272 0.6358 0.087 Uiso 1 1 calc R . .
C21 C 0.7078(5) 0.0814(5) 0.8370(4) 0.062(2) Uani 1 1 d . . .
C22 C 0.7663(6) -0.0027(6) 0.8497(5) 0.081(3) Uani 1 1 d . . .
C23 C 0.7580(8) -0.0461(8) 0.9068(5) 0.114(4) Uani 1 1 d . . .
H23A H 0.7949 -0.1030 0.9154 0.137 Uiso 1 1 calc R . .
C24 C 0.6968(10) -0.0071(9) 0.9510(6) 0.122(5) Uani 1 1 d . . .
H24A H 0.6935 -0.0368 0.9893 0.146 Uiso 1 1 calc R . .
C25 C 0.6408(7) 0.0761(8) 0.9375(5) 0.098(3) Uani 1 1 d . . .
H25A H 0.5994 0.1027 0.9672 0.118 Uiso 1 1 calc R . .
C26 C 0.6443(6) 0.1221(6) 0.8799(4) 0.073(3) Uani 1 1 d . . .
C27 C 0.8397(7) -0.0498(7) 0.8067(6) 0.101(4) Uani 1 1 d . . .
H27A H 0.8349 -0.0114 0.7684 0.121 Uiso 1 1 calc R . .
C28 C 0.8420(9) -0.1276(7) 0.7897(7) 0.145(6) Uani 1 1 d . . .
H28A H 0.7906 -0.1118 0.7717 0.217 Uiso 1 1 calc R . .
H28B H 0.8482 -0.1674 0.8261 0.217 Uiso 1 1 calc R . .
H28C H 0.8887 -0.1523 0.7608 0.217 Uiso 1 1 calc R . .
C29 C 0.9209(8) -0.0716(9) 0.8336(7) 0.156(6) Uani 1 1 d . . .
H29A H 0.9181 -0.0217 0.8431 0.234 Uiso 1 1 calc R . .
H29B H 0.9672 -0.0959 0.8043 0.234 Uiso 1 1 calc R . .
H29C H 0.9287 -0.1109 0.8705 0.234 Uiso 1 1 calc R . .
C30 C 0.5852(7) 0.2141(7) 0.8692(5) 0.086(3) Uani 1 1 d . . .
H30A H 0.6178 0.2399 0.8445 0.103 Uiso 1 1 calc R . .
C31 C 0.5147(8) 0.2346(7) 0.8314(6) 0.119(4) Uani 1 1 d . . .
H31A H 0.5368 0.2076 0.7951 0.178 Uiso 1 1 calc R . .
H31B H 0.4843 0.2941 0.8196 0.178 Uiso 1 1 calc R . .
H31C H 0.4775 0.2152 0.8549 0.178 Uiso 1 1 calc R . .
C32 C 0.5492(8) 0.2586(8) 0.9249(5) 0.113(4) Uani 1 1 d . . .
H32A H 0.5121 0.3168 0.9122 0.170 Uiso 1 1 calc R . .
H32B H 0.5941 0.2536 0.9462 0.170 Uiso 1 1 calc R . .
H32C H 0.5185 0.2340 0.9518 0.170 Uiso 1 1 calc R . .
C33 C 0.6978(5) 0.1842(4) 0.6166(3) 0.0483(18) Uani 1 1 d . . .
C34 C 0.6118(5) 0.2242(5) 0.6039(4) 0.059(2) Uani 1 1 d . . .
C35 C 0.5911(6) 0.2409(6) 0.5439(4) 0.075(3) Uani 1 1 d . . .
H35A H 0.5350 0.2658 0.5349 0.089 Uiso 1 1 calc R . .
C36 C 0.6543(7) 0.2207(7) 0.4959(5) 0.086(3) Uani 1 1 d . . .
H36A H 0.6398 0.2333 0.4553 0.104 Uiso 1 1 calc R . .
C37 C 0.7362(6) 0.1829(6) 0.5086(4) 0.075(3) Uani 1 1 d . . .
H37A H 0.7773 0.1689 0.4765 0.090 Uiso 1 1 calc R . .
C38 C 0.7603(5) 0.1646(5) 0.5685(4) 0.058(2) Uani 1 1 d . . .
C39 C 0.5410(5) 0.2519(6) 0.6525(4) 0.067(2) Uani 1 1 d . . .
H39A H 0.5654 0.2334 0.6926 0.080 Uiso 1 1 calc R . .
C40 C 0.4846(6) 0.2129(7) 0.6523(5) 0.102(4) Uani 1 1 d . . .
H40A H 0.5177 0.1530 0.6576 0.152 Uiso 1 1 calc R . .
H40B H 0.4584 0.2317 0.6138 0.152 Uiso 1 1 calc R . .
H40C H 0.4421 0.2292 0.6853 0.152 Uiso 1 1 calc R . .
C41 C 0.4875(6) 0.3475(6) 0.6449(5) 0.089(3) Uani 1 1 d . . .
H41A H 0.4439 0.3629 0.6773 0.133 Uiso 1 1 calc R . .
H41B H 0.4627 0.3671 0.6059 0.133 Uiso 1 1 calc R . .
H41C H 0.5224 0.3725 0.6469 0.133 Uiso 1 1 calc R . .
C42 C 0.8546(5) 0.1226(5) 0.5789(4) 0.059(2) Uani 1 1 d . . .
H42A H 0.8603 0.1321 0.6195 0.071 Uiso 1 1 calc R . .
C43 C 0.8962(6) 0.0279(6) 0.5788(6) 0.110(4) Uani 1 1 d . . .
H43A H 0.9547 0.0034 0.5860 0.165 Uiso 1 1 calc R . .
H43B H 0.8905 0.0169 0.5397 0.165 Uiso 1 1 calc R . .
H43C H 0.8694 0.0041 0.6107 0.165 Uiso 1 1 calc R . .
C44 C 0.9044(7) 0.1557(7) 0.5319(5) 0.099(3) Uani 1 1 d . . .
H44A H 0.9625 0.1263 0.5414 0.148 Uiso 1 1 calc R . .
H44B H 0.8827 0.2144 0.5329 0.148 Uiso 1 1 calc R . .
H44C H 0.8997 0.1472 0.4916 0.148 Uiso 1 1 calc R . .
C45 C 0.6547(5) 0.5723(5) 0.7195(4) 0.055(2) Uani 1 1 d . . .
C46 C 0.5893(5) 0.6620(5) 0.7126(4) 0.060(2) Uani 1 1 d . . .
C47 C 0.5824(5) 0.7174(5) 0.7506(4) 0.063(2) Uani 1 1 d . . .
H47A H 0.6188 0.6985 0.7820 0.076 Uiso 1 1 calc R . .
C48 C 0.5212(6) 0.8004(6) 0.7416(5) 0.082(3) Uani 1 1 d . . .
H48A H 0.5171 0.8363 0.7676 0.098 Uiso 1 1 calc R . .
C49 C 0.4690(7) 0.8298(6) 0.6977(6) 0.103(4) Uani 1 1 d . . .
H49A H 0.4287 0.8859 0.6926 0.124 Uiso 1 1 calc R . .
C50 C 0.4740(7) 0.7776(7) 0.6593(6) 0.118(5) Uani 1 1 d . . .
H50A H 0.4363 0.7981 0.6286 0.142 Uiso 1 1 calc R . .
C51 C 0.5347(5) 0.6947(6) 0.6659(5) 0.082(3) Uani 1 1 d . . .
H51A H 0.5389 0.6604 0.6386 0.098 Uiso 1 1 calc R . .
C52 C 0.6404(7) 0.5496(5) 0.8310(5) 0.076(3) Uani 1 1 d . . .
C53 C 0.5609(10) 0.5637(7) 0.8518(6) 0.116(5) Uani 1 1 d . . .
C54 C 0.5294(16) 0.5850(13) 0.9110(9) 0.184(11) Uani 1 1 d . . .
H54A H 0.4751 0.5940 0.9241 0.221 Uiso 1 1 calc R . .
C55 C 0.5743(18) 0.5925(15) 0.9486(10) 0.200(13) Uani 1 1 d . . .
H55A H 0.5508 0.6108 0.9864 0.239 Uiso 1 1 calc R . .
C56 C 0.6534(14) 0.5737(9) 0.9316(7) 0.173(9) Uani 1 1 d . . .
H56A H 0.6868 0.5737 0.9595 0.208 Uiso 1 1 calc R . .
C57 C 0.6893(12) 0.5532(7) 0.8715(6) 0.133(6) Uani 1 1 d . . .
C58 C 0.5027(8) 0.5581(8) 0.8122(8) 0.136(6) Uani 1 1 d . . .
H58A H 0.5317 0.5467 0.7717 0.163 Uiso 1 1 calc R . .
C59 C 0.4168(8) 0.6387(9) 0.8026(8) 0.183(8) Uani 1 1 d . . .
H59A H 0.4262 0.6839 0.7804 0.275 Uiso 1 1 calc R . .
H59B H 0.3886 0.6532 0.8418 0.275 Uiso 1 1 calc R . .
H59C H 0.3827 0.6289 0.7795 0.275 Uiso 1 1 calc R . .
C60 C 0.4853(11) 0.4821(10) 0.8415(9) 0.201(9) Uani 1 1 d . . .
H60A H 0.5377 0.4327 0.8503 0.302 Uiso 1 1 calc R . .
H60B H 0.4570 0.4727 0.8131 0.302 Uiso 1 1 calc R . .
H60C H 0.4507 0.4950 0.8789 0.302 Uiso 1 1 calc R . .
C61 C 0.7797(13) 0.5417(13) 0.8512(9) 0.187(10) Uani 1 1 d . . .
H61A H 0.7995 0.5092 0.8168 0.224 Uiso 1 1 calc R . .
C62 C 0.7869(11) 0.6211(15) 0.8277(9) 0.203(10) Uani 1 1 d . . .
H62A H 0.7527 0.6513 0.7932 0.305 Uiso 1 1 calc R . .
H62B H 0.8445 0.6067 0.8151 0.305 Uiso 1 1 calc R . .
H62C H 0.7681 0.6555 0.8598 0.305 Uiso 1 1 calc R . .
C63 C 0.8442(13) 0.4854(10) 0.9049(9) 0.259(14) Uani 1 1 d . . .
H63A H 0.8987 0.4807 0.8916 0.389 Uiso 1 1 calc R . .
H63B H 0.8482 0.4307 0.9133 0.389 Uiso 1 1 calc R . .
H63C H 0.8240 0.5116 0.9415 0.389 Uiso 1 1 calc R . .
C64 C 0.6981(5) 0.5717(4) 0.6096(4) 0.055(2) Uani 1 1 d . . .
C65 C 0.7351(5) 0.6245(5) 0.5952(4) 0.061(2) Uani 1 1 d . . .
C66 C 0.7413(7) 0.6586(6) 0.5342(5) 0.083(3) Uani 1 1 d . . .
H66A H 0.7661 0.6935 0.5246 0.100 Uiso 1 1 calc R . .
C67 C 0.7122(7) 0.6424(7) 0.4885(5) 0.090(3) Uani 1 1 d . . .
H67A H 0.7152 0.6671 0.4482 0.109 Uiso 1 1 calc R . .
C68 C 0.6785(7) 0.5896(7) 0.5022(4) 0.087(3) Uani 1 1 d . . .
H68A H 0.6605 0.5773 0.4702 0.104 Uiso 1 1 calc R . .
C69 C 0.6694(5) 0.5527(5) 0.5615(4) 0.064(2) Uani 1 1 d . . .
C70 C 0.7736(5) 0.6423(5) 0.6446(4) 0.065(2) Uani 1 1 d . . .
H70A H 0.7612 0.6169 0.6851 0.078 Uiso 1 1 calc R . .
C71 C 0.7361(7) 0.7370(6) 0.6445(5) 0.100(4) Uani 1 1 d . . .
H71A H 0.6766 0.7607 0.6542 0.151 Uiso 1 1 calc R . .
H71B H 0.7464 0.7627 0.6046 0.151 Uiso 1 1 calc R . .
H71C H 0.7617 0.7468 0.6747 0.151 Uiso 1 1 calc R . .
C72 C 0.8697(6) 0.6034(6) 0.6321(5) 0.089(3) Uani 1 1 d . . .
H72A H 0.8935 0.6132 0.6635 0.134 Uiso 1 1 calc R . .
H72B H 0.8824 0.6285 0.5927 0.134 Uiso 1 1 calc R . .
H72C H 0.8930 0.5442 0.6322 0.134 Uiso 1 1 calc R . .
C73 C 0.6298(6) 0.4952(6) 0.5724(4) 0.070(2) Uani 1 1 d . . .
H73A H 0.6400 0.4665 0.6147 0.084 Uiso 1 1 calc R . .
C74 C 0.5347(7) 0.5431(7) 0.5674(6) 0.109(4) Uani 1 1 d . . .
H74A H 0.5104 0.5857 0.5937 0.164 Uiso 1 1 calc R . .
H74B H 0.5117 0.5051 0.5797 0.164 Uiso 1 1 calc R . .
H74C H 0.5223 0.5685 0.5256 0.164 Uiso 1 1 calc R . .
C75 C 0.6691(8) 0.4278(7) 0.5305(5) 0.107(4) Uani 1 1 d . . .
H75A H 0.7288 0.3978 0.5340 0.160 Uiso 1 1 calc R . .
H75B H 0.6570 0.4534 0.4887 0.160 Uiso 1 1 calc R . .
H75C H 0.6461 0.3897 0.5424 0.160 Uiso 1 1 calc R . .
C76 C 1.1104(4) 0.1806(4) 0.7041(4) 0.0488(18) Uani 1 1 d . . .
C77 C 1.2048(4) 0.1478(4) 0.6910(4) 0.0513(19) Uani 1 1 d . . .
C78 C 1.2606(5) 0.0874(5) 0.7341(4) 0.062(2) Uani 1 1 d . . .
H78A H 1.2402 0.0674 0.7708 0.074 Uiso 1 1 calc R . .
C79 C 1.3478(5) 0.0571(6) 0.7216(5) 0.080(3) Uani 1 1 d . . .
H79A H 1.3856 0.0168 0.7497 0.096 Uiso 1 1 calc R . .
C80 C 1.3760(6) 0.0879(7) 0.6673(5) 0.085(3) Uani 1 1 d . . .
H80A H 1.4336 0.0668 0.6589 0.102 Uiso 1 1 calc R . .
C81 C 1.3228(5) 0.1489(6) 0.6246(5) 0.082(3) Uani 1 1 d . . .
H81A H 1.3435 0.1701 0.5887 0.098 Uiso 1 1 calc R . .
C82 C 1.2360(5) 0.1777(5) 0.6375(4) 0.067(2) Uani 1 1 d . . .
H82A H 1.1987 0.2181 0.6092 0.080 Uiso 1 1 calc R . .
C83 C 1.1105(5) 0.1869(6) 0.8134(4) 0.066(2) Uani 1 1 d . . .
C84 C 1.1424(6) 0.2408(7) 0.8163(5) 0.083(3) Uani 1 1 d . . .
C85 C 1.1770(8) 0.2319(9) 0.8722(7) 0.117(5) Uani 1 1 d . . .
H85A H 1.2002 0.2660 0.8755 0.141 Uiso 1 1 calc R . .
C86 C 1.1770(11) 0.1741(11) 0.9216(6) 0.143(6) Uani 1 1 d . . .
H86A H 1.2007 0.1691 0.9576 0.171 Uiso 1 1 calc R . .
C87 C 1.1426(9) 0.1237(10) 0.9183(6) 0.121(5) Uani 1 1 d . . .
H87A H 1.1415 0.0856 0.9522 0.146 Uiso 1 1 calc R . .
C88 C 1.1096(6) 0.1298(8) 0.8647(5) 0.088(3) Uani 1 1 d . . .
C89 C 1.1396(7) 0.3089(7) 0.7657(6) 0.101(4) Uani 1 1 d . . .
H89A H 1.1174 0.3027 0.7305 0.122 Uiso 1 1 calc R . .
C90 C 1.2271(8) 0.3069(9) 0.7418(7) 0.138(5) Uani 1 1 d . . .
H90A H 1.2653 0.2537 0.7286 0.208 Uiso 1 1 calc R . .
H90B H 1.2504 0.3150 0.7745 0.208 Uiso 1 1 calc R . .
H90C H 1.2186 0.3507 0.7079 0.208 Uiso 1 1 calc R . .
C91 C 1.0761(9) 0.3959(7) 0.7840(6) 0.131(5) Uani 1 1 d . . .
H91A H 1.0229 0.3972 0.7971 0.196 Uiso 1 1 calc R . .
H91B H 1.0691 0.4383 0.7493 0.196 Uiso 1 1 calc R . .
H91C H 1.0968 0.4062 0.8171 0.196 Uiso 1 1 calc R . .
C92 C 1.0704(8) 0.0754(9) 0.8629(5) 0.110(4) Uani 1 1 d . . .
H92A H 1.0247 0.1076 0.8349 0.132 Uiso 1 1 calc R . .
C93 C 1.1310(10) -0.0040(8) 0.8352(6) 0.131(5) Uani 1 1 d . . .
H93A H 1.1540 0.0106 0.7959 0.196 Uiso 1 1 calc R . .
H93B H 1.1014 -0.0333 0.8301 0.196 Uiso 1 1 calc R . .
H93C H 1.1756 -0.0393 0.8622 0.196 Uiso 1 1 calc R . .
C94 C 1.0293(9) 0.0519(10) 0.9260(6) 0.157(6) Uani 1 1 d . . .
H94A H 0.9910 0.1020 0.9433 0.235 Uiso 1 1 calc R . .
H94B H 1.0725 0.0157 0.9539 0.235 Uiso 1 1 calc R . .
H94C H 0.9994 0.0237 0.9192 0.235 Uiso 1 1 calc R . .
C95 C 1.0850(4) 0.1812(5) 0.5987(3) 0.0486(18) Uani 1 1 d . . .
C96 C 1.1342(4) 0.0980(5) 0.5864(4) 0.054(2) Uani 1 1 d . . .
C97 C 1.1554(5) 0.0846(6) 0.5252(4) 0.072(2) Uani 1 1 d . . .
H97A H 1.1882 0.0302 0.5164 0.086 Uiso 1 1 calc R . .
C98 C 1.1291(6) 0.1500(7) 0.4775(5) 0.082(3) Uani 1 1 d . . .
H98A H 1.1463 0.1397 0.4371 0.098 Uiso 1 1 calc R . .
C99 C 1.0771(6) 0.2313(6) 0.4898(4) 0.074(3) Uani 1 1 d . . .
H99A H 1.0567 0.2747 0.4574 0.089 Uiso 1 1 calc R . .
C100 C 1.0549(4) 0.2490(5) 0.5508(4) 0.0536(19) Uani 1 1 d . . .
C101 C 1.1627(5) 0.0225(5) 0.6353(4) 0.064(2) Uani 1 1 d . . .
H10B H 1.1484 0.0426 0.6753 0.076 Uiso 1 1 calc R . .
C102 C 1.2565(6) -0.0359(6) 0.6312(5) 0.093(3) Uani 1 1 d . . .
H10C H 1.2861 -0.0058 0.6339 0.140 Uiso 1 1 calc R . .
H10D H 1.2722 -0.0575 0.5927 0.140 Uiso 1 1 calc R . .
H10E H 1.2704 -0.0814 0.6644 0.140 Uiso 1 1 calc R . .
C103 C 1.1134(6) -0.0281(6) 0.6335(5) 0.086(3) Uani 1 1 d . . .
H10F H 1.0540 0.0089 0.6366 0.128 Uiso 1 1 calc R . .
H10G H 1.1281 -0.0728 0.6674 0.128 Uiso 1 1 calc R . .
H10H H 1.1282 -0.0509 0.5955 0.128 Uiso 1 1 calc R . .
C104 C 1.0002(5) 0.3369(5) 0.5626(4) 0.063(2) Uani 1 1 d . . .
H10I H 0.9694 0.3348 0.6024 0.075 Uiso 1 1 calc R . .
C105 C 1.0510(6) 0.3805(6) 0.5680(5) 0.088(3) Uani 1 1 d . . .
H10J H 1.0914 0.3476 0.5985 0.132 Uiso 1 1 calc R . .
H10K H 1.0140 0.4348 0.5798 0.132 Uiso 1 1 calc R . .
H10L H 1.0797 0.3865 0.5291 0.132 Uiso 1 1 calc R . .
C106 C 0.9352(6) 0.3924(7) 0.5155(5) 0.094(3) Uani 1 1 d . . .
H10M H 0.9015 0.3667 0.5117 0.141 Uiso 1 1 calc R . .
H10N H 0.9632 0.3992 0.4764 0.141 Uiso 1 1 calc R . .
H10O H 0.8998 0.4461 0.5286 0.141 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N1 2.305(6) . ?
Lu1 C7 2.332(8) . ?
Lu1 N2 2.396(6) . ?
Lu1 C2 2.467(7) . ?
Lu1 C4 2.476(8) . ?
Lu1 C6 2.494(8) . ?
Lu1 C1 2.685(8) . ?
Lu1 C14 2.812(7) . ?
Lu1 Lu2 3.2008(12) . ?
Lu1 Lu3 3.2463(11) . ?
Lu1 H1B 2.51(3) . ?
Lu1 H2A 2.42(4) . ?
Lu1 H4B 2.33(3) . ?
Lu2 N5 2.288(6) . ?
Lu2 N6 2.304(6) . ?
Lu2 C2 2.429(8) . ?
Lu2 C3 2.493(10) . ?
Lu2 C6 2.527(8) . ?
Lu2 C1 2.600(8) . ?
Lu2 C45 2.736(7) . ?
Lu2 Lu3 3.2327(9) . ?
Lu2 H1C 2.46(3) . ?
Lu2 H2B 2.28(3) . ?
Lu2 H3B 2.48(5) . ?
Lu3 N4 2.295(6) . ?
Lu3 N3 2.345(6) . ?
Lu3 C4 2.407(8) . ?
Lu3 C6 2.478(8) . ?
Lu3 C3 2.550(10) . ?
Lu3 C1 2.570(8) . ?
Lu3 C76 2.748(7) . ?
Lu3 C5 2.885(9) . ?
Lu3 H1A 2.41(3) . ?
Lu3 H3C 2.26(4) . ?
Lu3 H4C 2.49(4) . ?
Lu3 H5B 2.45(4) . ?
N1 C14 1.328(9) . ?
N1 C21 1.438(9) . ?
N2 C14 1.345(8) . ?
N2 C33 1.443(9) . ?
N3 C76 1.312(9) . ?
N3 C95 1.436(9) . ?
N4 C76 1.322(9) . ?
N4 C83 1.426(10) . ?
N5 C45 1.326(10) . ?
N5 C52 1.417(11) . ?
N6 C45 1.349(9) . ?
N6 C64 1.428(9) . ?
C1 H1A 0.992(19) . ?
C1 H1B 0.990(18) . ?
C1 H1C 0.973(18) . ?
C2 H2A 0.945(19) . ?
C2 H2B 0.967(19) . ?
C2 H2C 0.982(18) . ?
C3 H3A 0.944(19) . ?
C3 H3B 0.913(18) . ?
C3 H3C 0.948(19) . ?
C4 H4A 0.961(18) . ?
C4 H4B 0.964(18) . ?
C4 H4C 0.969(19) . ?
C5 C6 1.550(12) . ?
C5 H5A 0.988(19) . ?
C5 H5B 0.957(19) . ?
C5 H5C 0.975(19) . ?
C6 C7 1.279(11) . ?
C7 C8 1.462(12) . ?
C8 C9 1.384(14) . ?
C8 C13 1.435(14) . ?
C9 C10 1.366(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.389(19) . ?
C10 H10A 0.9300 . ?
C11 C12 1.366(18) . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(14) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.506(10) . ?
C15 C16 1.384(11) . ?
C15 C20 1.404(11) . ?
C16 C17 1.366(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(13) . ?
C17 H17A 0.9300 . ?
C18 C19 1.395(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.350(12) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C26 1.386(12) . ?
C21 C22 1.392(12) . ?
C22 C23 1.393(13) . ?
C22 C27 1.508(14) . ?
C23 C24 1.378(16) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(15) . ?
C24 H24A 0.9300 . ?
C25 C26 1.404(13) . ?
C25 H25A 0.9300 . ?
C26 C30 1.497(14) . ?
C27 C29 1.516(16) . ?
C27 C28 1.532(16) . ?
C27 H27A 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.491(15) . ?
C30 C32 1.507(13) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.401(10) . ?
C33 C34 1.417(11) . ?
C34 C35 1.373(11) . ?
C34 C39 1.502(11) . ?
C35 C36 1.408(13) . ?
C35 H35A 0.9300 . ?
C36 C37 1.353(13) . ?
C36 H36A 0.9300 . ?
C37 C38 1.389(11) . ?
C37 H37A 0.9300 . ?
C38 C42 1.536(11) . ?
C39 C40 1.516(12) . ?
C39 C41 1.535(12) . ?
C39 H39A 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.518(12) . ?
C42 C43 1.531(12) . ?
C42 H42A 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.491(10) . ?
C46 C51 1.381(12) . ?
C46 C47 1.396(11) . ?
C47 C48 1.384(11) . ?
C47 H47A 0.9300 . ?
C48 C49 1.311(14) . ?
C48 H48A 0.9300 . ?
C49 C50 1.367(14) . ?
C49 H49A 0.9300 . ?
C50 C51 1.379(12) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.368(17) . ?
C52 C57 1.385(18) . ?
C53 C54 1.405(19) . ?
C53 C58 1.523(19) . ?
C54 C55 1.32(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.32(3) . ?
C55 H55A 0.9300 . ?
C56 C57 1.434(18) . ?
C56 H56A 0.9300 . ?
C57 C61 1.56(2) . ?
C58 C59 1.556(18) . ?
C58 C60 1.584(17) . ?
C58 H58A 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.52(3) . ?
C61 C63 1.62(2) . ?
C61 H61A 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.402(11) . ?
C64 C69 1.420(11) . ?
C65 C66 1.393(12) . ?
C65 C70 1.547(12) . ?
C66 C67 1.354(14) . ?
C66 H66A 0.9300 . ?
C67 C68 1.353(14) . ?
C67 H67A 0.9300 . ?
C68 C69 1.387(12) . ?
C68 H68A 0.9300 . ?
C69 C73 1.516(12) . ?
C70 C71 1.536(12) . ?
C70 C72 1.541(12) . ?
C70 H70A 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C75 1.520(13) . ?
C73 C74 1.526(13) . ?
C73 H73A 0.9800 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.525(10) . ?
C77 C82 1.376(11) . ?
C77 C78 1.401(11) . ?
C78 C79 1.409(11) . ?
C78 H78A 0.9300 . ?
C79 C80 1.372(13) . ?
C79 H79A 0.9300 . ?
C80 C81 1.378(13) . ?
C80 H80A 0.9300 . ?
C81 C82 1.407(11) . ?
C81 H81A 0.9300 . ?
C82 H82A 0.9300 . ?
C83 C84 1.389(14) . ?
C83 C88 1.398(14) . ?
C84 C85 1.422(14) . ?
C84 C89 1.501(15) . ?
C85 C86 1.374(19) . ?
C85 H85A 0.9300 . ?
C86 C87 1.37(2) . ?
C86 H86A 0.9300 . ?
C87 C88 1.372(14) . ?
C87 H87A 0.9300 . ?
C88 C92 1.499(16) . ?
C89 C91 1.547(14) . ?
C89 C90 1.592(16) . ?
C89 H89A 0.9800 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.523(16) . ?
C92 C94 1.578(15) . ?
C92 H92A 0.9800 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C100 1.410(10) . ?
C95 C96 1.411(10) . ?
C96 C97 1.391(11) . ?
C96 C101 1.506(11) . ?
C97 C98 1.379(13) . ?
C97 H97A 0.9300 . ?
C98 C99 1.388(13) . ?
C98 H98A 0.9300 . ?
C99 C100 1.409(11) . ?
C99 H99A 0.9300 . ?
C100 C104 1.488(11) . ?
C101 C102 1.514(11) . ?
C101 C103 1.589(12) . ?
C101 H10B 0.9800 . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C104 C105 1.520(12) . ?
C104 C106 1.523(12) . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?

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
N1 Lu1 C7 97.9(3) . . ?
N1 Lu1 N2 56.3(2) . . ?
C7 Lu1 N2 152.6(3) . . ?
N1 Lu1 C2 106.0(2) . . ?
C7 Lu1 C2 87.2(3) . . ?
N2 Lu1 C2 91.1(2) . . ?
N1 Lu1 C4 100.7(2) . . ?
C7 Lu1 C4 97.9(3) . . ?
N2 Lu1 C4 96.4(2) . . ?
C2 Lu1 C4 151.9(3) . . ?
N1 Lu1 C6 126.6(2) . . ?
C7 Lu1 C6 30.5(3) . . ?
N2 Lu1 C6 176.9(2) . . ?
C2 Lu1 C6 88.9(3) . . ?
C4 Lu1 C6 82.3(3) . . ?
N1 Lu1 C1 148.0(2) . . ?
C7 Lu1 C1 114.1(3) . . ?
N2 Lu1 C1 91.9(2) . . ?
C2 Lu1 C1 75.9(2) . . ?
C4 Lu1 C1 76.8(2) . . ?
C6 Lu1 C1 85.1(2) . . ?
N1 Lu1 C14 27.9(2) . . ?
C7 Lu1 C14 125.5(3) . . ?
N2 Lu1 C14 28.5(2) . . ?
C2 Lu1 C14 100.9(2) . . ?
C4 Lu1 C14 98.5(2) . . ?
C6 Lu1 C14 154.3(2) . . ?
C1 Lu1 C14 120.2(2) . . ?
N1 Lu1 Lu2 150.45(15) . . ?
C7 Lu1 Lu2 69.6(2) . . ?
N2 Lu1 Lu2 127.38(14) . . ?
C2 Lu1 Lu2 48.66(18) . . ?
C4 Lu1 Lu2 107.40(18) . . ?
C6 Lu1 Lu2 50.85(18) . . ?
C1 Lu1 Lu2 51.53(16) . . ?
C14 Lu1 Lu2 148.14(15) . . ?
N1 Lu1 Lu3 145.57(15) . . ?
C7 Lu1 Lu3 77.9(2) . . ?
N2 Lu1 Lu3 128.22(13) . . ?
C2 Lu1 Lu3 107.92(18) . . ?
C4 Lu1 Lu3 47.43(18) . . ?
C6 Lu1 Lu3 49.02(18) . . ?
C1 Lu1 Lu3 50.27(16) . . ?
C14 Lu1 Lu3 143.92(14) . . ?
Lu2 Lu1 Lu3 60.182(11) . . ?
N1 Lu1 H1B 127.1(5) . . ?
C7 Lu1 H1B 134.0(7) . . ?
N2 Lu1 H1B 70.7(5) . . ?
C2 Lu1 H1B 72.9(12) . . ?
C4 Lu1 H1B 84.1(12) . . ?
C6 Lu1 H1B 106.3(5) . . ?
C1 Lu1 H1B 21.6(4) . . ?
C14 Lu1 H1B 99.2(5) . . ?
Lu2 Lu1 H1B 66.1(9) . . ?
Lu3 Lu1 H1B 70.0(6) . . ?
N1 Lu1 H2A 85.9(7) . . ?
C7 Lu1 H2A 80.4(11) . . ?
N2 Lu1 H2A 87.8(12) . . ?
C2 Lu1 H2A 22.3(4) . . ?
C4 Lu1 H2A 173.4(8) . . ?
C6 Lu1 H2A 93.3(12) . . ?
C1 Lu1 H2A 98.0(5) . . ?
C14 Lu1 H2A 87.6(10) . . ?
Lu2 Lu1 H2A 66.0(8) . . ?
Lu3 Lu1 H2A 126.1(9) . . ?
H1B Lu1 H2A 92.5(13) . . ?
N1 Lu1 H4B 79.5(7) . . ?
C7 Lu1 H4B 109.5(12) . . ?
N2 Lu1 H4B 77.4(8) . . ?
C2 Lu1 H4B 161.8(13) . . ?
C4 Lu1 H4B 22.9(5) . . ?
C6 Lu1 H4B 101.9(8) . . ?
C1 Lu1 H4B 90.2(11) . . ?
C14 Lu1 H4B 75.7(5) . . ?
Lu2 Lu1 H4B 129.5(6) . . ?
Lu3 Lu1 H4B 70.2(5) . . ?
H1B Lu1 H4B 89.8(17) . . ?
H2A Lu1 H4B 163.3(11) . . ?
N5 Lu2 N6 58.3(2) . . ?
N5 Lu2 C2 100.6(3) . . ?
N6 Lu2 C2 97.4(2) . . ?
N5 Lu2 C3 102.2(3) . . ?
N6 Lu2 C3 92.8(2) . . ?
C2 Lu2 C3 157.2(3) . . ?
N5 Lu2 C6 112.0(2) . . ?
N6 Lu2 C6 169.2(2) . . ?
C2 Lu2 C6 89.0(3) . . ?
C3 Lu2 C6 84.4(3) . . ?
N5 Lu2 C1 161.7(2) . . ?
N6 Lu2 C1 103.6(2) . . ?
C2 Lu2 C1 78.2(3) . . ?
C3 Lu2 C1 79.6(3) . . ?
C6 Lu2 C1 86.2(2) . . ?
N5 Lu2 C45 28.9(2) . . ?
N6 Lu2 C45 29.5(2) . . ?
C2 Lu2 C45 98.8(2) . . ?
C3 Lu2 C45 100.2(3) . . ?
C6 Lu2 C45 140.9(2) . . ?
C1 Lu2 C45 132.9(2) . . ?
N5 Lu2 Lu1 137.87(16) . . ?
N6 Lu2 Lu1 140.11(15) . . ?
C2 Lu2 Lu1 49.68(17) . . ?
C3 Lu2 Lu1 111.5(2) . . ?
C6 Lu2 Lu1 49.94(19) . . ?
C1 Lu2 Lu1 53.95(17) . . ?
C45 Lu2 Lu1 148.19(17) . . ?
N5 Lu2 Lu3 142.93(18) . . ?
N6 Lu2 Lu3 134.98(14) . . ?
C2 Lu2 Lu3 109.33(18) . . ?
C3 Lu2 Lu3 50.9(2) . . ?
C6 Lu2 Lu3 49.10(17) . . ?
C1 Lu2 Lu3 50.88(17) . . ?
C45 Lu2 Lu3 151.07(16) . . ?
Lu1 Lu2 Lu3 60.61(2) . . ?
N5 Lu2 H1C 140.4(5) . . ?
N6 Lu2 H1C 82.1(5) . . ?
C2 Lu2 H1C 85.4(12) . . ?
C3 Lu2 H1C 75.8(12) . . ?
C6 Lu2 H1C 107.2(6) . . ?
C1 Lu2 H1C 22.0(4) . . ?
C45 Lu2 H1C 111.6(5) . . ?
Lu1 Lu2 H1C 74.3(6) . . ?
Lu3 Lu2 H1C 65.3(9) . . ?
N5 Lu2 H2B 78.1(6) . . ?
N6 Lu2 H2B 80.0(10) . . ?
C2 Lu2 H2B 23.4(5) . . ?
C3 Lu2 H2B 171.4(13) . . ?
C6 Lu2 H2B 103.5(11) . . ?
C1 Lu2 H2B 97.4(9) . . ?
C45 Lu2 H2B 75.9(6) . . ?
Lu1 Lu2 H2B 72.3(6) . . ?
Lu3 Lu2 H2B 132.6(5) . . ?
H1C Lu2 H2B 98.4(17) . . ?
N5 Lu2 H3B 82.7(7) . . ?
N6 Lu2 H3B 89.6(13) . . ?
C2 Lu2 H3B 173.0(13) . . ?
C3 Lu2 H3B 21.2(4) . . ?
C6 Lu2 H3B 84.1(13) . . ?
C1 Lu2 H3B 100.7(5) . . ?
C45 Lu2 H3B 87.1(11) . . ?
Lu1 Lu2 H3B 124.1(12) . . ?
Lu3 Lu2 H3B 65.5(10) . . ?
H1C Lu2 H3B 96.1(13) . . ?
H2B Lu2 H3B 160.8(9) . . ?
N4 Lu3 N3 57.1(2) . . ?
N4 Lu3 C4 105.7(3) . . ?
N3 Lu3 C4 96.7(2) . . ?
N4 Lu3 C6 116.0(2) . . ?
N3 Lu3 C6 173.1(2) . . ?
C4 Lu3 C6 84.0(3) . . ?
N4 Lu3 C3 97.7(3) . . ?
N3 Lu3 C3 97.4(2) . . ?
C4 Lu3 C3 156.6(3) . . ?
C6 Lu3 C3 84.2(3) . . ?
N4 Lu3 C1 155.6(2) . . ?
N3 Lu3 C1 99.0(2) . . ?
C4 Lu3 C1 80.3(3) . . ?
C6 Lu3 C1 87.9(3) . . ?
C3 Lu3 C1 79.2(3) . . ?
N4 Lu3 C76 28.6(2) . . ?
N3 Lu3 C76 28.5(2) . . ?
C4 Lu3 C76 102.9(2) . . ?
C6 Lu3 C76 144.7(2) . . ?
C3 Lu3 C76 98.4(3) . . ?
C1 Lu3 C76 127.3(2) . . ?
N4 Lu3 C5 86.2(2) . . ?
N3 Lu3 C5 141.6(2) . . ?
C4 Lu3 C5 104.7(3) . . ?
C6 Lu3 C5 32.5(3) . . ?
C3 Lu3 C5 74.6(3) . . ?
C1 Lu3 C5 115.6(3) . . ?
C76 Lu3 C5 114.2(2) . . ?
N4 Lu3 Lu2 140.92(15) . . ?
N3 Lu3 Lu2 135.02(14) . . ?
C4 Lu3 Lu2 108.23(18) . . ?
C6 Lu3 Lu2 50.43(18) . . ?
C3 Lu3 Lu2 49.4(2) . . ?
C1 Lu3 Lu2 51.72(17) . . ?
C76 Lu3 Lu2 147.47(15) . . ?
C5 Lu3 Lu2 66.9(2) . . ?
N4 Lu3 Lu1 146.75(17) . . ?
N3 Lu3 Lu1 135.31(14) . . ?
C4 Lu3 Lu1 49.24(18) . . ?
C6 Lu3 Lu1 49.4(2) . . ?
C3 Lu3 Lu1 108.5(2) . . ?
C1 Lu3 Lu1 53.47(17) . . ?
C76 Lu3 Lu1 151.86(15) . . ?
C5 Lu3 Lu1 81.51(18) . . ?
Lu2 Lu3 Lu1 59.21(3) . . ?
N4 Lu3 H1A 134.1(6) . . ?
N3 Lu3 H1A 77.0(6) . . ?
C4 Lu3 H1A 77.3(13) . . ?
C6 Lu3 H1A 109.8(6) . . ?
C3 Lu3 H1A 87.8(12) . . ?
C1 Lu3 H1A 22.7(4) . . ?
C76 Lu3 H1A 105.5(6) . . ?
C5 Lu3 H1A 138.3(5) . . ?
Lu2 Lu3 H1A 73.0(6) . . ?
Lu1 Lu3 H1A 68.5(9) . . ?
N4 Lu3 H3C 77.0(7) . . ?
N3 Lu3 H3C 80.9(11) . . ?
C4 Lu3 H3C 174.8(15) . . ?
C6 Lu3 H3C 99.0(12) . . ?
C3 Lu3 H3C 21.7(5) . . ?
C1 Lu3 H3C 95.5(11) . . ?
C76 Lu3 H3C 77.2(6) . . ?
C5 Lu3 H3C 79.8(15) . . ?
Lu2 Lu3 H3C 70.9(5) . . ?
Lu1 Lu3 H3C 130.1(5) . . ?
H1A Lu3 H3C 97.6(19) . . ?
N4 Lu3 H4C 96.8(11) . . ?
N3 Lu3 H4C 74.5(6) . . ?
C4 Lu3 H4C 22.7(5) . . ?
C6 Lu3 H4C 106.7(6) . . ?
C3 Lu3 H4C 155.7(9) . . ?
C1 Lu3 H4C 79.5(11) . . ?
C76 Lu3 H4C 85.3(9) . . ?
C5 Lu3 H4C 125.8(6) . . ?
Lu2 Lu3 H4C 121.7(10) . . ?
Lu1 Lu3 H4C 66.9(8) . . ?
H1A Lu3 H4C 68.1(15) . . ?
H3C Lu3 H4C 153.6(15) . . ?
N4 Lu3 H5B 69.3(8) . . ?
N3 Lu3 H5B 123.2(5) . . ?
C4 Lu3 H5B 115.6(13) . . ?
C6 Lu3 H5B 51.0(5) . . ?
C3 Lu3 H5B 71.0(15) . . ?
C1 Lu3 H5B 130.2(11) . . ?
C76 Lu3 H5B 96.4(6) . . ?
C5 Lu3 H5B 18.5(5) . . ?
Lu2 Lu3 H5B 78.8(12) . . ?
Lu1 Lu3 H5B 99.8(5) . . ?
H1A Lu3 H5B 151.6(14) . . ?
H3C Lu3 H5B 69(2) . . ?
H4C Lu3 H5B 132.8(17) . . ?
C14 N1 C21 124.8(7) . . ?
C14 N1 Lu1 97.8(4) . . ?
C21 N1 Lu1 136.4(5) . . ?
C14 N2 C33 124.3(6) . . ?
C14 N2 Lu1 93.2(4) . . ?
C33 N2 Lu1 140.9(4) . . ?
C76 N3 C95 125.9(6) . . ?
C76 N3 Lu3 93.1(4) . . ?
C95 N3 Lu3 139.9(4) . . ?
C76 N4 C83 126.3(7) . . ?
C76 N4 Lu3 95.1(4) . . ?
C83 N4 Lu3 137.6(5) . . ?
C45 N5 C52 124.3(7) . . ?
C45 N5 Lu2 94.7(5) . . ?
C52 N5 Lu2 139.7(5) . . ?
C45 N6 C64 124.2(6) . . ?
C45 N6 Lu2 93.3(4) . . ?
C64 N6 Lu2 140.7(4) . . ?
Lu3 C1 Lu2 77.4(2) . . ?
Lu3 C1 Lu1 76.3(2) . . ?
Lu2 C1 Lu1 74.5(2) . . ?
Lu3 C1 H1A 69.7(18) . . ?
Lu2 C1 H1A 140(3) . . ?
Lu1 C1 H1A 117(3) . . ?
Lu3 C1 H1B 136(3) . . ?
Lu2 C1 H1B 117(3) . . ?
Lu1 C1 H1B 69.3(18) . . ?
H1A C1 H1B 103(2) . . ?
Lu3 C1 H1C 117(3) . . ?
Lu2 C1 H1C 71.0(19) . . ?
Lu1 C1 H1C 138(3) . . ?
H1A C1 H1C 104(2) . . ?
H1B C1 H1C 106(3) . . ?
Lu2 C2 Lu1 81.7(2) . . ?
Lu2 C2 H2A 131(3) . . ?
Lu1 C2 H2A 76(2) . . ?
Lu2 C2 H2B 69.7(19) . . ?
Lu1 C2 H2B 147(2) . . ?
H2A C2 H2B 110(3) . . ?
Lu2 C2 H2C 119(3) . . ?
Lu1 C2 H2C 102(3) . . ?
H2A C2 H2C 108(3) . . ?
H2B C2 H2C 106(3) . . ?
Lu2 C3 Lu3 79.7(3) . . ?
Lu2 C3 H3A 89(3) . . ?
Lu3 C3 H3A 115(3) . . ?
Lu2 C3 H3B 78(3) . . ?
Lu3 C3 H3B 124(3) . . ?
H3A C3 H3B 116(3) . . ?
Lu2 C3 H3C 141(3) . . ?
Lu3 C3 H3C 62(3) . . ?
H3A C3 H3C 112(3) . . ?
H3B C3 H3C 117(3) . . ?
Lu3 C4 Lu1 83.3(2) . . ?
Lu3 C4 H4A 91(2) . . ?
Lu1 C4 H4A 116(3) . . ?
Lu3 C4 H4B 152(2) . . ?
Lu1 C4 H4B 70(2) . . ?
H4A C4 H4B 108(3) . . ?
Lu3 C4 H4C 83(2) . . ?
Lu1 C4 H4C 134(3) . . ?
H4A C4 H4C 108(3) . . ?
H4B C4 H4C 109(3) . . ?
C6 C5 Lu3 59.2(4) . . ?
C6 C5 H5A 111(2) . . ?
Lu3 C5 H5A 126(4) . . ?
C6 C5 H5B 114(2) . . ?
Lu3 C5 H5B 54(2) . . ?
H5A C5 H5B 107(3) . . ?
C6 C5 H5C 111(2) . . ?
Lu3 C5 H5C 128(4) . . ?
H5A C5 H5C 105(3) . . ?
H5B C5 H5C 108(3) . . ?
C7 C6 C5 116.8(8) . . ?
C7 C6 Lu3 142.7(7) . . ?
C5 C6 Lu3 88.4(5) . . ?
C7 C6 Lu1 67.8(5) . . ?
C5 C6 Lu1 165.2(6) . . ?
Lu3 C6 Lu1 81.5(2) . . ?
C7 C6 Lu2 112.4(6) . . ?
C5 C6 Lu2 109.8(6) . . ?
Lu3 C6 Lu2 80.5(2) . . ?
Lu1 C6 Lu2 79.2(2) . . ?
C6 C7 C8 126.9(9) . . ?
C6 C7 Lu1 81.7(6) . . ?
C8 C7 Lu1 150.6(7) . . ?
C9 C8 C13 116.7(10) . . ?
C9 C8 C7 122.6(10) . . ?
C13 C8 C7 120.6(10) . . ?
C10 C9 C8 123.0(13) . . ?
C10 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
C9 C10 C11 119.7(14) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 119.4(13) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 121.8(13) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 119.3(12) . . ?
C12 C13 H13A 120.3 . . ?
C8 C13 H13A 120.3 . . ?
N1 C14 N2 112.4(6) . . ?
N1 C14 C15 124.2(6) . . ?
N2 C14 C15 123.4(7) . . ?
N1 C14 Lu1 54.3(4) . . ?
N2 C14 Lu1 58.3(4) . . ?
C15 C14 Lu1 176.0(5) . . ?
C16 C15 C20 117.8(8) . . ?
C16 C15 C14 122.4(7) . . ?
C20 C15 C14 119.9(7) . . ?
C17 C16 C15 119.1(9) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 123.1(9) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C17 C18 C19 117.9(9) . . ?
C17 C18 H18A 121.1 . . ?
C19 C18 H18A 121.1 . . ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C15 122.4(9) . . ?
C19 C20 H20A 118.8 . . ?
C15 C20 H20A 118.8 . . ?
C26 C21 C22 121.8(8) . . ?
C26 C21 N1 118.2(8) . . ?
C22 C21 N1 119.8(8) . . ?
C21 C22 C23 117.8(10) . . ?
C21 C22 C27 124.6(9) . . ?
C23 C22 C27 117.5(10) . . ?
C24 C23 C22 121.9(11) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C25 C24 C23 118.9(11) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 121.6(11) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C21 C26 C25 117.9(10) . . ?
C21 C26 C30 122.6(8) . . ?
C25 C26 C30 119.2(9) . . ?
C22 C27 C29 109.2(11) . . ?
C22 C27 C28 114.6(10) . . ?
C29 C27 C28 111.2(11) . . ?
C22 C27 H27A 107.1 . . ?
C29 C27 H27A 107.1 . . ?
C28 C27 H27A 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 112.5(9) . . ?
C31 C30 C32 108.5(9) . . ?
C26 C30 C32 117.3(9) . . ?
C31 C30 H30A 105.9 . . ?
C26 C30 H30A 105.9 . . ?
C32 C30 H30A 105.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 120.4(7) . . ?
C38 C33 N2 118.3(7) . . ?
C34 C33 N2 121.2(7) . . ?
C35 C34 C33 118.8(8) . . ?
C35 C34 C39 117.6(8) . . ?
C33 C34 C39 123.6(7) . . ?
C34 C35 C36 120.4(9) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C37 C36 C35 120.1(9) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 121.6(9) . . ?
C36 C37 H37A 119.2 . . ?
C38 C37 H37A 119.2 . . ?
C37 C38 C33 118.5(8) . . ?
C37 C38 C42 118.3(7) . . ?
C33 C38 C42 123.2(7) . . ?
C34 C39 C40 111.6(8) . . ?
C34 C39 C41 111.9(8) . . ?
C40 C39 C41 109.1(8) . . ?
C34 C39 H39A 108.0 . . ?
C40 C39 H39A 108.0 . . ?
C41 C39 H39A 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 107.2(8) . . ?
C44 C42 C38 114.6(8) . . ?
C43 C42 C38 111.4(7) . . ?
C44 C42 H42A 107.8 . . ?
C43 C42 H42A 107.8 . . ?
C38 C42 H42A 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 N6 113.5(6) . . ?
N5 C45 C46 124.3(7) . . ?
N6 C45 C46 122.0(7) . . ?
N5 C45 Lu2 56.4(4) . . ?
N6 C45 Lu2 57.2(4) . . ?
C46 C45 Lu2 171.6(6) . . ?
C51 C46 C47 117.0(8) . . ?
C51 C46 C45 120.5(8) . . ?
C47 C46 C45 122.4(8) . . ?
C48 C47 C46 120.0(9) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 122.0(10) . . ?
C49 C48 H48A 119.0 . . ?
C47 C48 H48A 119.0 . . ?
C48 C49 C50 119.7(9) . . ?
C48 C49 H49A 120.1 . . ?
C50 C49 H49A 120.1 . . ?
C49 C50 C51 120.4(10) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C50 C51 C46 120.9(9) . . ?
C50 C51 H51A 119.6 . . ?
C46 C51 H51A 119.6 . . ?
C53 C52 C57 117.5(12) . . ?
C53 C52 N5 122.7(11) . . ?
C57 C52 N5 119.5(11) . . ?
C52 C53 C54 120.6(18) . . ?
C52 C53 C58 122.1(11) . . ?
C54 C53 C58 117.3(16) . . ?
C55 C54 C53 122(2) . . ?
C55 C54 H54A 119.0 . . ?
C53 C54 H54A 119.0 . . ?
C54 C55 C56 119(2) . . ?
C54 C55 H55A 120.6 . . ?
C56 C55 H55A 120.6 . . ?
C55 C56 C57 122(2) . . ?
C55 C56 H56A 119.0 . . ?
C57 C56 H56A 119.0 . . ?
C52 C57 C56 118.8(18) . . ?
C52 C57 C61 121.3(11) . . ?
C56 C57 C61 119.7(17) . . ?
C53 C58 C59 114.7(12) . . ?
C53 C58 C60 109.7(15) . . ?
C59 C58 C60 108.6(11) . . ?
C53 C58 H58A 107.9 . . ?
C59 C58 H58A 107.9 . . ?
C60 C58 H58A 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C57 116.5(15) . . ?
C62 C61 C63 110.0(17) . . ?
C57 C61 C63 111.4(19) . . ?
C62 C61 H61A 106.1 . . ?
C57 C61 H61A 106.1 . . ?
C63 C61 H61A 106.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 119.4(8) . . ?
C65 C64 N6 122.5(7) . . ?
C69 C64 N6 118.0(7) . . ?
C66 C65 C64 119.1(9) . . ?
C66 C65 C70 118.8(8) . . ?
C64 C65 C70 122.0(8) . . ?
C67 C66 C65 121.7(10) . . ?
C67 C66 H66A 119.2 . . ?
C65 C66 H66A 119.2 . . ?
C68 C67 C66 119.1(10) . . ?
C68 C67 H67A 120.5 . . ?
C66 C67 H67A 120.5 . . ?
C67 C68 C69 123.5(10) . . ?
C67 C68 H68A 118.2 . . ?
C69 C68 H68A 118.2 . . ?
C68 C69 C64 117.2(9) . . ?
C68 C69 C73 119.6(8) . . ?
C64 C69 C73 123.2(8) . . ?
C71 C70 C72 109.6(7) . . ?
C71 C70 C65 110.7(8) . . ?
C72 C70 C65 109.8(7) . . ?
C71 C70 H70A 108.9 . . ?
C72 C70 H70A 108.9 . . ?
C65 C70 H70A 108.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 C75 113.0(9) . . ?
C69 C73 C74 112.5(8) . . ?
C75 C73 C74 109.9(8) . . ?
C69 C73 H73A 107.0 . . ?
C75 C73 H73A 107.0 . . ?
C74 C73 H73A 107.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C76 N4 114.8(6) . . ?
N3 C76 C77 122.2(7) . . ?
N4 C76 C77 123.1(7) . . ?
N3 C76 Lu3 58.5(4) . . ?
N4 C76 Lu3 56.3(4) . . ?
C77 C76 Lu3 179.2(6) . . ?
C82 C77 C78 119.4(7) . . ?
C82 C77 C76 120.6(7) . . ?
C78 C77 C76 119.9(7) . . ?
C77 C78 C79 119.6(8) . . ?
C77 C78 H78A 120.2 . . ?
C79 C78 H78A 120.2 . . ?
C80 C79 C78 118.8(9) . . ?
C80 C79 H79A 120.6 . . ?
C78 C79 H79A 120.6 . . ?
C79 C80 C81 123.1(8) . . ?
C79 C80 H80A 118.5 . . ?
C81 C80 H80A 118.5 . . ?
C80 C81 C82 117.3(9) . . ?
C80 C81 H81A 121.4 . . ?
C82 C81 H81A 121.4 . . ?
C77 C82 C81 121.7(8) . . ?
C77 C82 H82A 119.1 . . ?
C81 C82 H82A 119.1 . . ?
C84 C83 C88 120.6(9) . . ?
C84 C83 N4 121.1(9) . . ?
C88 C83 N4 118.2(9) . . ?
C83 C84 C85 116.8(11) . . ?
C83 C84 C89 124.7(9) . . ?
C85 C84 C89 118.5(11) . . ?
C86 C85 C84 121.5(13) . . ?
C86 C85 H85A 119.3 . . ?
C84 C85 H85A 119.3 . . ?
C87 C86 C85 120.6(13) . . ?
C87 C86 H86A 119.7 . . ?
C85 C86 H86A 119.7 . . ?
C86 C87 C88 119.5(14) . . ?
C86 C87 H87A 120.3 . . ?
C88 C87 H87A 120.3 . . ?
C87 C88 C83 121.1(12) . . ?
C87 C88 C92 118.4(12) . . ?
C83 C88 C92 120.5(9) . . ?
C84 C89 C91 110.4(11) . . ?
C84 C89 C90 116.5(10) . . ?
C91 C89 C90 110.0(10) . . ?
C84 C89 H89A 106.4 . . ?
C91 C89 H89A 106.4 . . ?
C90 C89 H89A 106.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 C93 112.3(11) . . ?
C88 C92 C94 115.6(12) . . ?
C93 C92 C94 109.6(11) . . ?
C88 C92 H92A 106.2 . . ?
C93 C92 H92A 106.2 . . ?
C94 C92 H92A 106.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C95 C96 121.4(7) . . ?
C100 C95 N3 117.1(7) . . ?
C96 C95 N3 121.5(7) . . ?
C97 C96 C95 118.1(8) . . ?
C97 C96 C101 117.9(7) . . ?
C95 C96 C101 124.0(7) . . ?
C98 C97 C96 121.7(9) . . ?
C98 C97 H97A 119.1 . . ?
C96 C97 H97A 119.1 . . ?
C97 C98 C99 119.9(9) . . ?
C97 C98 H98A 120.1 . . ?
C99 C98 H98A 120.1 . . ?
C98 C99 C100 120.9(9) . . ?
C98 C99 H99A 119.5 . . ?
C100 C99 H99A 119.5 . . ?
C99 C100 C95 117.8(8) . . ?
C99 C100 C104 119.8(8) . . ?
C95 C100 C104 122.4(7) . . ?
C96 C101 C102 113.9(8) . . ?
C96 C101 C103 110.4(7) . . ?
C102 C101 C103 109.6(7) . . ?
C96 C101 H10B 107.6 . . ?
C102 C101 H10B 107.6 . . ?
C103 C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10F C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C100 C104 C105 112.1(7) . . ?
C100 C104 C106 115.3(8) . . ?
C105 C104 C106 107.7(8) . . ?
C100 C104 H10I 107.1 . . ?
C105 C104 H10I 107.1 . . ?
C106 C104 H10I 107.1 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.733
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.126

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.046 0.455 0.000 1994 469 ' '
2 0.500 0.000 0.500 226 56 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_mo_30312b
_database_code_depnum_ccdc_archive 'CCDC 1405778'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H133 Er3 N6'
_chemical_formula_weight         2065.02

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8983(19)
_cell_length_b                   18.311(2)
_cell_length_c                   22.046(3)
_cell_angle_alpha                77.147(2)
_cell_angle_beta                 75.721(2)
_cell_angle_gamma                61.442(2)
_cell_volume                     6103.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9389
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.25

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2102
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36623
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         25.10
_reflns_number_total             21457
_reflns_number_gt                14412
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+67.2709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21457
_refine_ls_number_parameters     1066
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.27113(3) 0.55891(2) 0.26001(2) 0.03016(12) Uani 1 1 d . . .
Er2 Er 0.31251(2) 0.71459(2) 0.25593(2) 0.02811(12) Uani 1 1 d . . .
Er3 Er 0.11520(2) 0.74470(3) 0.26497(2) 0.03093(12) Uani 1 1 d . . .
N1 N 0.3023(5) 0.4263(5) 0.2364(4) 0.0347(19) Uani 1 1 d . . .
N2 N 0.3052(4) 0.4401(4) 0.3327(4) 0.0278(17) Uani 1 1 d . . .
N3 N 0.4270(5) 0.7536(5) 0.2218(3) 0.0305(17) Uani 1 1 d . . .
N4 N 0.3561(4) 0.7667(4) 0.3209(3) 0.0232(15) Uani 1 1 d . . .
N5 N -0.0177(4) 0.8133(4) 0.3231(3) 0.0212(15) Uani 1 1 d . . .
N6 N -0.0083(4) 0.8406(4) 0.2172(3) 0.0247(15) Uani 1 1 d . . .
C1 C 0.2227(6) 0.6585(5) 0.3302(4) 0.0276(19) Uani 1 1 d . . .
C2 C 0.2360(6) 0.6966(6) 0.1752(4) 0.037(2) Uani 1 1 d . . .
C3 C 0.4105(6) 0.5708(6) 0.2291(6) 0.048(3) Uani 1 1 d . . .
C4 C 0.1736(9) 0.8465(8) 0.2570(7) 0.068(4) Uani 1 1 d . . .
C5 C 0.1171(6) 0.6120(6) 0.2478(5) 0.038(2) Uani 1 1 d . . .
C6 C 0.3182(5) 0.3885(5) 0.2922(4) 0.0275(19) Uani 1 1 d . . .
C7 C 0.3547(6) 0.2924(5) 0.3096(5) 0.031(2) Uani 1 1 d . . .
C8 C 0.4144(6) 0.2414(6) 0.2677(5) 0.035(2) Uani 1 1 d . . .
H8A H 0.4328 0.2644 0.2284 0.042 Uiso 1 1 calc R . .
C9 C 0.4487(7) 0.1554(6) 0.2824(6) 0.048(3) Uani 1 1 d . . .
H9A H 0.4890 0.1207 0.2528 0.058 Uiso 1 1 calc R . .
C10 C 0.4233(6) 0.1216(6) 0.3406(5) 0.041(3) Uani 1 1 d . . .
H10A H 0.4465 0.0638 0.3508 0.050 Uiso 1 1 calc R . .
C11 C 0.3658(6) 0.1711(6) 0.3823(6) 0.044(3) Uani 1 1 d . . .
H11A H 0.3504 0.1474 0.4223 0.053 Uiso 1 1 calc R . .
C12 C 0.3267(6) 0.2598(6) 0.3677(5) 0.035(2) Uani 1 1 d . . .
H12A H 0.2838 0.2943 0.3964 0.042 Uiso 1 1 calc R . .
C13 C 0.2910(6) 0.3929(5) 0.1883(4) 0.032(2) Uani 1 1 d . . .
C14 C 0.2259(6) 0.3671(6) 0.1987(5) 0.040(2) Uani 1 1 d . . .
C15 C 0.2123(8) 0.3425(8) 0.1493(6) 0.059(3) Uani 1 1 d . . .
H15A H 0.1682 0.3270 0.1557 0.071 Uiso 1 1 calc R . .
C16 C 0.2625(9) 0.3402(9) 0.0907(6) 0.069(4) Uani 1 1 d . . .
H16A H 0.2518 0.3236 0.0582 0.083 Uiso 1 1 calc R . .
C17 C 0.3298(8) 0.3629(8) 0.0798(6) 0.060(3) Uani 1 1 d . . .
H17A H 0.3644 0.3600 0.0404 0.072 Uiso 1 1 calc R . .
C18 C 0.3443(7) 0.3895(7) 0.1279(5) 0.043(2) Uani 1 1 d . . .
C19 C 0.1692(7) 0.3667(8) 0.2595(6) 0.054(3) Uani 1 1 d . . .
H19A H 0.1860 0.3866 0.2892 0.064 Uiso 1 1 calc R . .
C20 C 0.1717(8) 0.2819(8) 0.2892(6) 0.059(3) Uani 1 1 d . . .
H20A H 0.2296 0.2422 0.2950 0.089 Uiso 1 1 calc R . .
H20B H 0.1525 0.2623 0.2620 0.089 Uiso 1 1 calc R . .
H20C H 0.1344 0.2878 0.3294 0.089 Uiso 1 1 calc R . .
C21 C 0.0715(6) 0.4289(9) 0.2537(6) 0.064(4) Uani 1 1 d . . .
H21A H 0.0665 0.4835 0.2358 0.095 Uiso 1 1 calc R . .
H21B H 0.0368 0.4320 0.2948 0.095 Uiso 1 1 calc R . .
H21C H 0.0522 0.4087 0.2270 0.095 Uiso 1 1 calc R . .
C22 C 0.4137(8) 0.4162(8) 0.1148(5) 0.056(3) Uani 1 1 d . . .
H22A H 0.4229 0.4197 0.1559 0.067 Uiso 1 1 calc R . .
C23 C 0.4953(11) 0.3579(12) 0.0847(13) 0.161(12) Uani 1 1 d . . .
H23A H 0.5101 0.3029 0.1074 0.242 Uiso 1 1 calc R . .
H23B H 0.5389 0.3744 0.0843 0.242 Uiso 1 1 calc R . .
H23C H 0.4915 0.3574 0.0421 0.242 Uiso 1 1 calc R . .
C24 C 0.3960(12) 0.4985(10) 0.0774(10) 0.112(7) Uani 1 1 d . . .
H24A H 0.4440 0.5102 0.0734 0.168 Uiso 1 1 calc R . .
H24B H 0.3450 0.5410 0.0982 0.168 Uiso 1 1 calc R . .
H24C H 0.3873 0.4979 0.0363 0.168 Uiso 1 1 calc R . .
C25 C 0.3226(5) 0.4128(5) 0.3961(5) 0.029(2) Uani 1 1 d . . .
C26 C 0.4047(6) 0.3655(5) 0.4106(5) 0.030(2) Uani 1 1 d . . .
C27 C 0.4163(6) 0.3426(6) 0.4728(5) 0.039(2) Uani 1 1 d . . .
H27A H 0.4720 0.3114 0.4819 0.047 Uiso 1 1 calc R . .
C28 C 0.3475(6) 0.3646(6) 0.5222(5) 0.041(2) Uani 1 1 d . . .
H28A H 0.3565 0.3457 0.5638 0.049 Uiso 1 1 calc R . .
C29 C 0.2643(7) 0.4159(6) 0.5082(5) 0.041(2) Uani 1 1 d . . .
H29A H 0.2178 0.4331 0.5409 0.049 Uiso 1 1 calc R . .
C30 C 0.2496(6) 0.4420(5) 0.4447(4) 0.028(2) Uani 1 1 d . . .
C31 C 0.4870(6) 0.3441(6) 0.3586(5) 0.037(2) Uani 1 1 d . . .
H31A H 0.4684 0.3569 0.3177 0.044 Uiso 1 1 calc R . .
C32 C 0.5484(6) 0.2512(6) 0.3672(6) 0.048(3) Uani 1 1 d . . .
H32A H 0.5984 0.2394 0.3351 0.072 Uiso 1 1 calc R . .
H32B H 0.5200 0.2194 0.3640 0.072 Uiso 1 1 calc R . .
H32C H 0.5654 0.2362 0.4080 0.072 Uiso 1 1 calc R . .
C33 C 0.5280(7) 0.3988(7) 0.3582(6) 0.053(3) Uani 1 1 d . . .
H33A H 0.4863 0.4565 0.3530 0.079 Uiso 1 1 calc R . .
H33B H 0.5755 0.3885 0.3240 0.079 Uiso 1 1 calc R . .
H33C H 0.5485 0.3864 0.3974 0.079 Uiso 1 1 calc R . .
C34 C 0.1594(6) 0.4968(6) 0.4307(5) 0.032(2) Uani 1 1 d . . .
H34A H 0.1628 0.5255 0.3877 0.038 Uiso 1 1 calc R . .
C35 C 0.1100(6) 0.4442(6) 0.4354(5) 0.040(2) Uani 1 1 d . . .
H35A H 0.1417 0.4024 0.4070 0.060 Uiso 1 1 calc R . .
H35B H 0.0538 0.4805 0.4242 0.060 Uiso 1 1 calc R . .
H35C H 0.1041 0.4174 0.4777 0.060 Uiso 1 1 calc R . .
C36 C 0.1046(7) 0.5648(7) 0.4775(6) 0.052(3) Uani 1 1 d . . .
H36A H 0.1331 0.5986 0.4753 0.078 Uiso 1 1 calc R . .
H36B H 0.0988 0.5375 0.5197 0.078 Uiso 1 1 calc R . .
H36C H 0.0484 0.5997 0.4660 0.078 Uiso 1 1 calc R . .
C37 C 0.4181(6) 0.7801(6) 0.2757(4) 0.030(2) Uani 1 1 d . . .
C38 C 0.4683(6) 0.8205(6) 0.2854(5) 0.032(2) Uani 1 1 d . . .
C39 C 0.4865(7) 0.8780(6) 0.2374(5) 0.040(2) Uani 1 1 d . . .
H39A H 0.4668 0.8918 0.1992 0.048 Uiso 1 1 calc R . .
C40 C 0.5340(7) 0.9130(7) 0.2483(6) 0.047(3) Uani 1 1 d . . .
H40A H 0.5462 0.9509 0.2169 0.056 Uiso 1 1 calc R . .
C41 C 0.5640(7) 0.8937(6) 0.3041(5) 0.043(3) Uani 1 1 d . . .
H41A H 0.5943 0.9198 0.3109 0.051 Uiso 1 1 calc R . .
C42 C 0.5487(6) 0.8348(6) 0.3503(5) 0.040(2) Uani 1 1 d . . .
H42A H 0.5719 0.8188 0.3873 0.049 Uiso 1 1 calc R . .
C43 C 0.4992(6) 0.7999(6) 0.3414(5) 0.038(2) Uani 1 1 d . . .
H43A H 0.4866 0.7626 0.3733 0.045 Uiso 1 1 calc R . .
C44 C 0.4880(7) 0.7535(7) 0.1671(5) 0.046(3) Uani 1 1 d . . .
C45 C 0.5781(9) 0.7040(8) 0.1700(7) 0.068(4) Uani 1 1 d . . .
C46 C 0.6357(9) 0.7069(10) 0.1159(9) 0.081(5) Uani 1 1 d . . .
H46A H 0.6943 0.6797 0.1180 0.098 Uiso 1 1 calc R . .
C47 C 0.6109(14) 0.7464(13) 0.0618(9) 0.111(8) Uani 1 1 d . . .
H47A H 0.6519 0.7433 0.0258 0.134 Uiso 1 1 calc R . .
C48 C 0.5168(13) 0.7968(11) 0.0574(6) 0.088(5) Uani 1 1 d . . .
H48A H 0.4972 0.8286 0.0203 0.105 Uiso 1 1 calc R . .
C49 C 0.4614(9) 0.7921(9) 0.1126(6) 0.062(3) Uani 1 1 d . . .
C50 C 0.6125(7) 0.6498(8) 0.2271(8) 0.067(4) Uani 1 1 d . . .
H50A H 0.5632 0.6622 0.2615 0.081 Uiso 1 1 calc R . .
C51 C 0.6806(8) 0.6630(9) 0.2493(10) 0.105(7) Uani 1 1 d . . .
H51A H 0.6571 0.7205 0.2561 0.157 Uiso 1 1 calc R . .
H51B H 0.7313 0.6494 0.2176 0.157 Uiso 1 1 calc R . .
H51C H 0.6955 0.6274 0.2880 0.157 Uiso 1 1 calc R . .
C52 C 0.6481(9) 0.5577(8) 0.2200(11) 0.113(7) Uani 1 1 d . . .
H52A H 0.6064 0.5494 0.2060 0.170 Uiso 1 1 calc R . .
H52B H 0.6602 0.5245 0.2600 0.170 Uiso 1 1 calc R . .
H52C H 0.7002 0.5411 0.1897 0.170 Uiso 1 1 calc R . .
C53 C 0.3652(12) 0.8407(11) 0.1065(6) 0.090(6) Uani 1 1 d . . .
H53A H 0.3338 0.8213 0.1442 0.108 Uiso 1 1 calc R . .
C54 C 0.3295(10) 0.9359(9) 0.1062(7) 0.079(4) Uani 1 1 d . . .
H54A H 0.3417 0.9463 0.1426 0.118 Uiso 1 1 calc R . .
H54B H 0.2682 0.9625 0.1072 0.118 Uiso 1 1 calc R . .
H54C H 0.3562 0.9582 0.0687 0.118 Uiso 1 1 calc R . .
C55 C 0.3486(15) 0.8174(15) 0.0484(6) 0.150(11) Uani 1 1 d . . .
H55A H 0.3710 0.7577 0.0517 0.225 Uiso 1 1 calc R . .
H55B H 0.3770 0.8368 0.0102 0.225 Uiso 1 1 calc R . .
H55C H 0.2878 0.8435 0.0478 0.225 Uiso 1 1 calc R . .
C56 C 0.3277(5) 0.7962(5) 0.3821(4) 0.0255(19) Uani 1 1 d . . .
C57 C 0.2868(5) 0.8823(6) 0.3901(4) 0.031(2) Uani 1 1 d . . .
C58 C 0.2618(6) 0.9018(6) 0.4505(5) 0.039(2) Uani 1 1 d . . .
H58A H 0.2353 0.9579 0.4567 0.047 Uiso 1 1 calc R . .
C59 C 0.2736(7) 0.8434(7) 0.5017(5) 0.049(3) Uani 1 1 d . . .
H59A H 0.2570 0.8593 0.5420 0.059 Uiso 1 1 calc R . .
C60 C 0.3110(6) 0.7592(6) 0.4933(5) 0.040(2) Uani 1 1 d . . .
H60A H 0.3177 0.7193 0.5287 0.048 Uiso 1 1 calc R . .
C61 C 0.3381(6) 0.7331(6) 0.4349(4) 0.029(2) Uani 1 1 d . . .
C62 C 0.2647(6) 0.9535(6) 0.3364(5) 0.040(2) Uani 1 1 d . . .
H62A H 0.2890 0.9293 0.2965 0.048 Uiso 1 1 calc R . .
C63 C 0.3046(8) 1.0106(7) 0.3379(6) 0.055(3) Uani 1 1 d . . .
H63A H 0.3659 0.9782 0.3355 0.082 Uiso 1 1 calc R . .
H63B H 0.2807 1.0357 0.3764 0.082 Uiso 1 1 calc R . .
H63C H 0.2924 1.0537 0.3026 0.082 Uiso 1 1 calc R . .
C64 C 0.1673(6) 1.0060(7) 0.3390(6) 0.053(3) Uani 1 1 d . . .
H64A H 0.1420 0.9708 0.3371 0.080 Uiso 1 1 calc R . .
H64B H 0.1561 1.0493 0.3038 0.080 Uiso 1 1 calc R . .
H64C H 0.1425 1.0309 0.3776 0.080 Uiso 1 1 calc R . .
C65 C 0.3773(7) 0.6420(6) 0.4277(5) 0.042(2) Uani 1 1 d . . .
H65A H 0.3681 0.6381 0.3867 0.050 Uiso 1 1 calc R . .
C66 C 0.4767(7) 0.5989(7) 0.4271(7) 0.062(4) Uani 1 1 d . . .
H66A H 0.5021 0.6303 0.3964 0.093 Uiso 1 1 calc R . .
H66B H 0.5014 0.5429 0.4166 0.093 Uiso 1 1 calc R . .
H66C H 0.4877 0.5970 0.4681 0.093 Uiso 1 1 calc R . .
C67 C 0.3371(8) 0.5922(7) 0.4788(6) 0.055(3) Uani 1 1 d . . .
H67A H 0.2760 0.6178 0.4791 0.082 Uiso 1 1 calc R . .
H67B H 0.3478 0.5924 0.5193 0.082 Uiso 1 1 calc R . .
H67C H 0.3624 0.5356 0.4696 0.082 Uiso 1 1 calc R . .
C68 C -0.0597(6) 0.8606(5) 0.2745(4) 0.028(2) Uani 1 1 d . . .
C69 C -0.1480(5) 0.9260(6) 0.2812(4) 0.029(2) Uani 1 1 d . . .
C70 C -0.1733(6) 0.9863(6) 0.3216(5) 0.039(2) Uani 1 1 d . . .
H70A H -0.1337 0.9835 0.3437 0.046 Uiso 1 1 calc R . .
C71 C -0.2563(6) 1.0493(6) 0.3286(6) 0.050(3) Uani 1 1 d . . .
H71A H -0.2728 1.0882 0.3561 0.060 Uiso 1 1 calc R . .
C72 C -0.3143(7) 1.0554(7) 0.2958(5) 0.048(3) Uani 1 1 d . . .
H72A H -0.3699 1.0990 0.3006 0.058 Uiso 1 1 calc R . .
C73 C -0.2923(5) 0.9984(6) 0.2558(5) 0.036(2) Uani 1 1 d . . .
H73A H -0.3325 1.0029 0.2335 0.044 Uiso 1 1 calc R . .
C74 C -0.2109(6) 0.9350(6) 0.2491(5) 0.034(2) Uani 1 1 d . . .
H74A H -0.1964 0.8960 0.2222 0.041 Uiso 1 1 calc R . .
C75 C -0.0676(5) 0.8104(5) 0.3864(4) 0.0271(19) Uani 1 1 d . . .
C76 C -0.1218(5) 0.7702(5) 0.4003(5) 0.031(2) Uani 1 1 d . . .
C77 C -0.1606(6) 0.7631(7) 0.4614(5) 0.048(3) Uani 1 1 d . . .
H77A H -0.1968 0.7374 0.4714 0.057 Uiso 1 1 calc R . .
C78 C -0.1489(8) 0.7919(8) 0.5087(5) 0.057(3) Uani 1 1 d . . .
H78A H -0.1784 0.7877 0.5494 0.069 Uiso 1 1 calc R . .
C79 C -0.0939(8) 0.8268(8) 0.4958(5) 0.054(3) Uani 1 1 d . . .
H79A H -0.0836 0.8437 0.5284 0.065 Uiso 1 1 calc R . .
C80 C -0.0527(6) 0.8378(6) 0.4346(4) 0.031(2) Uani 1 1 d . . .
C81 C -0.1328(6) 0.7333(6) 0.3503(5) 0.041(2) Uani 1 1 d . . .
H81A H -0.1080 0.7523 0.3088 0.049 Uiso 1 1 calc R . .
C82 C -0.2292(7) 0.7612(9) 0.3512(7) 0.066(4) Uani 1 1 d . . .
H82A H -0.2350 0.7379 0.3187 0.099 Uiso 1 1 calc R . .
H82B H -0.2591 0.8212 0.3440 0.099 Uiso 1 1 calc R . .
H82C H -0.2535 0.7418 0.3915 0.099 Uiso 1 1 calc R . .
C83 C -0.0866(7) 0.6390(7) 0.3620(6) 0.054(3) Uani 1 1 d . . .
H83A H -0.0263 0.6212 0.3605 0.081 Uiso 1 1 calc R . .
H83B H -0.0937 0.6156 0.3302 0.081 Uiso 1 1 calc R . .
H83C H -0.1103 0.6201 0.4028 0.081 Uiso 1 1 calc R . .
C84 C 0.0084(7) 0.8786(7) 0.4215(5) 0.039(2) Uani 1 1 d . . .
H84A H 0.0276 0.8848 0.3759 0.047 Uiso 1 1 calc R . .
C85 C -0.0370(8) 0.9659(8) 0.4433(6) 0.063(3) Uani 1 1 d . . .
H85A H 0.0030 0.9894 0.4341 0.094 Uiso 1 1 calc R . .
H85B H -0.0573 0.9614 0.4879 0.094 Uiso 1 1 calc R . .
H85C H -0.0849 1.0015 0.4215 0.094 Uiso 1 1 calc R . .
C86 C 0.0870(7) 0.8249(8) 0.4525(6) 0.055(3) Uani 1 1 d . . .
H86A H 0.1158 0.7703 0.4388 0.082 Uiso 1 1 calc R . .
H86B H 0.0699 0.8199 0.4975 0.082 Uiso 1 1 calc R . .
H86C H 0.1254 0.8503 0.4410 0.082 Uiso 1 1 calc R . .
C87 C -0.0381(6) 0.8883(7) 0.1590(5) 0.039(2) Uani 1 1 d . . .
C88 C -0.0462(6) 0.9703(7) 0.1389(5) 0.041(2) Uani 1 1 d . . .
C89 C -0.0741(8) 1.0098(8) 0.0833(5) 0.055(3) Uani 1 1 d . . .
H89A H -0.0800 1.0639 0.0703 0.066 Uiso 1 1 calc R . .
C90 C -0.0946(8) 0.9734(9) 0.0446(5) 0.058(3) Uani 1 1 d . . .
H90A H -0.1155 1.0031 0.0075 0.069 Uiso 1 1 calc R . .
C91 C -0.0828(8) 0.8934(10) 0.0629(5) 0.061(4) Uani 1 1 d . . .
H91A H -0.0915 0.8672 0.0356 0.073 Uiso 1 1 calc R . .
C92 C -0.0577(7) 0.8470(7) 0.1222(5) 0.045(3) Uani 1 1 d . . .
C93 C -0.0221(7) 1.0121(7) 0.1759(5) 0.045(3) Uani 1 1 d . . .
H93A H -0.0101 0.9773 0.2164 0.054 Uiso 1 1 calc R . .
C94 C -0.0899(11) 1.0965(8) 0.1888(7) 0.084(5) Uani 1 1 d . . .
H94A H -0.1412 1.0928 0.2120 0.125 Uiso 1 1 calc R . .
H94B H -0.1021 1.1319 0.1497 0.125 Uiso 1 1 calc R . .
H94C H -0.0705 1.1196 0.2132 0.125 Uiso 1 1 calc R . .
C95 C 0.0626(10) 1.0166(11) 0.1394(7) 0.087(5) Uani 1 1 d . . .
H95A H 0.1060 0.9615 0.1308 0.130 Uiso 1 1 calc R . .
H95B H 0.0823 1.0383 0.1647 0.130 Uiso 1 1 calc R . .
H95C H 0.0515 1.0527 0.1004 0.130 Uiso 1 1 calc R . .
C96 C -0.0483(8) 0.7589(7) 0.1414(6) 0.055(3) Uani 1 1 d . . .
H96A H -0.0373 0.7422 0.1850 0.066 Uiso 1 1 calc R . .
C97 C -0.1312(10) 0.7528(10) 0.1401(8) 0.094(6) Uani 1 1 d . . .
H97A H -0.1794 0.7928 0.1649 0.141 Uiso 1 1 calc R . .
H97B H -0.1245 0.6973 0.1572 0.141 Uiso 1 1 calc R . .
H97C H -0.1411 0.7643 0.0973 0.141 Uiso 1 1 calc R . .
C98 C 0.0318(10) 0.6948(10) 0.0992(8) 0.092(5) Uani 1 1 d . . .
H98A H 0.0826 0.6997 0.1000 0.138 Uiso 1 1 calc R . .
H98B H 0.0212 0.7072 0.0566 0.138 Uiso 1 1 calc R . .
H98C H 0.0400 0.6387 0.1155 0.138 Uiso 1 1 calc R . .
C99 C 0.1583(8) 0.6482(6) 0.6429(5) 0.080(4) Uani 1 1 d GD . .
C100 C 0.2142(6) 0.6694(8) 0.6605(6) 0.103(6) Uani 1 1 d GD . .
H10B H 0.2690 0.6283 0.6672 0.123 Uiso 1 1 calc R . .
C101 C 0.1882(9) 0.7519(10) 0.6683(6) 0.135(8) Uani 1 1 d GDU . .
H10C H 0.2256 0.7661 0.6801 0.162 Uiso 1 1 calc R . .
C102 C 0.1063(11) 0.8132(6) 0.6584(6) 0.129(7) Uani 1 1 d GDU . .
H10D H 0.0889 0.8684 0.6635 0.155 Uiso 1 1 calc R . .
C103 C 0.0504(7) 0.7920(7) 0.6407(6) 0.141(8) Uani 1 1 d GDU . .
H10E H -0.0043 0.8331 0.6341 0.170 Uiso 1 1 calc R . .
C104 C 0.0764(7) 0.7095(9) 0.6330(5) 0.114(7) Uani 1 1 d GD . .
H10F H 0.0390 0.6954 0.6212 0.137 Uiso 1 1 calc R . .
C105 C 0.1888(18) 0.5590(13) 0.6382(10) 0.154(10) Uani 1 1 d D . .
H10G H 0.2474 0.5277 0.6456 0.231 Uiso 1 1 calc R . .
H10H H 0.1858 0.5529 0.5969 0.231 Uiso 1 1 calc R . .
H10I H 0.1531 0.5382 0.6692 0.231 Uiso 1 1 calc R . .
C106 C 0.0215(7) 0.2687(7) 0.1429(6) 0.094(5) Uani 1 1 d G . .
C107 C 0.0468(8) 0.2857(6) 0.0786(6) 0.098(5) Uani 1 1 d GU . .
H10J H 0.0076 0.3290 0.0546 0.118 Uiso 1 1 calc R . .
C108 C 0.1307(9) 0.2382(8) 0.0503(4) 0.104(6) Uani 1 1 d GU . .
H10K H 0.1476 0.2496 0.0073 0.125 Uiso 1 1 calc R . .
C109 C 0.1893(7) 0.1736(8) 0.0862(7) 0.127(7) Uani 1 1 d GU . .
H10L H 0.2454 0.1418 0.0672 0.152 Uiso 1 1 calc R . .
C110 C 0.1640(8) 0.1565(7) 0.1504(6) 0.112(6) Uani 1 1 d GU . .
H11B H 0.2032 0.1133 0.1744 0.134 Uiso 1 1 calc R . .
C111 C 0.0801(9) 0.2041(8) 0.1788(4) 0.083(5) Uani 1 1 d G . .
H11C H 0.0632 0.1926 0.2218 0.100 Uiso 1 1 calc R . .
C112 C -0.0726(15) 0.3212(13) 0.1772(10) 0.134(8) Uani 1 1 d . . .
H11D H -0.1059 0.3636 0.1472 0.200 Uiso 1 1 calc R . .
H11E H -0.0701 0.3472 0.2095 0.200 Uiso 1 1 calc R . .
H11F H -0.0990 0.2848 0.1959 0.200 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N2 2.311(7) . ?
Er1 C1 2.357(9) . ?
Er1 N1 2.366(7) . ?
Er1 C5 2.510(9) . ?
Er1 C3 2.520(10) . ?
Er1 C2 2.686(10) . ?
Er1 C6 2.783(8) . ?
Er1 Er3 3.2112(6) . ?
Er1 Er2 3.2486(6) . ?
Er2 N4 2.334(7) . ?
Er2 N3 2.381(7) . ?
Er2 C1 2.419(8) . ?
Er2 C3 2.475(10) . ?
Er2 C4 2.504(14) . ?
Er2 C2 2.655(9) . ?
Er2 C37 2.829(8) . ?
Er2 Er3 3.2643(6) . ?
Er3 N5 2.287(6) . ?
Er3 N6 2.387(7) . ?
Er3 C1 2.391(9) . ?
Er3 C2 2.492(9) . ?
Er3 C4 2.494(11) . ?
Er3 C5 2.524(9) . ?
Er3 C68 2.806(9) . ?
N1 C6 1.296(12) . ?
N1 C13 1.433(11) . ?
N2 C6 1.343(11) . ?
N2 C25 1.434(12) . ?
N3 C37 1.328(11) . ?
N3 C44 1.412(12) . ?
N4 C37 1.375(11) . ?
N4 C56 1.447(11) . ?
N5 C68 1.352(11) . ?
N5 C75 1.465(11) . ?
N6 C68 1.374(11) . ?
N6 C87 1.444(12) . ?
C6 C7 1.548(12) . ?
C7 C8 1.345(13) . ?
C7 C12 1.370(14) . ?
C8 C9 1.382(14) . ?
C8 H8A 0.9300 . ?
C9 C10 1.365(16) . ?
C9 H9A 0.9300 . ?
C10 C11 1.318(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.422(14) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.407(14) . ?
C13 C18 1.428(14) . ?
C14 C15 1.380(14) . ?
C14 C19 1.469(15) . ?
C15 C16 1.375(18) . ?
C15 H15A 0.9300 . ?
C16 C17 1.402(18) . ?
C16 H16A 0.9300 . ?
C17 C18 1.385(15) . ?
C17 H17A 0.9300 . ?
C18 C22 1.487(15) . ?
C19 C20 1.531(17) . ?
C19 C21 1.585(15) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.44(2) . ?
C22 C24 1.47(2) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.379(12) . ?
C25 C30 1.427(12) . ?
C26 C27 1.379(14) . ?
C26 C31 1.565(13) . ?
C27 C28 1.388(14) . ?
C27 H27A 0.9300 . ?
C28 C29 1.398(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.421(13) . ?
C29 H29A 0.9300 . ?
C30 C34 1.506(12) . ?
C31 C33 1.495(14) . ?
C31 C32 1.519(13) . ?
C31 H31A 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.563(12) . ?
C34 C36 1.575(14) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.484(12) . ?
C38 C43 1.381(13) . ?
C38 C39 1.413(14) . ?
C39 C40 1.371(13) . ?
C39 H39A 0.9300 . ?
C40 C41 1.370(15) . ?
C40 H40A 0.9300 . ?
C41 C42 1.391(14) . ?
C41 H41A 0.9300 . ?
C42 C43 1.384(13) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C49 1.324(17) . ?
C44 C45 1.434(18) . ?
C45 C46 1.380(19) . ?
C45 C50 1.48(2) . ?
C46 C47 1.31(3) . ?
C46 H46A 0.9300 . ?
C47 C48 1.50(3) . ?
C47 H47A 0.9300 . ?
C48 C49 1.383(18) . ?
C48 H48A 0.9300 . ?
C49 C53 1.54(2) . ?
C50 C52 1.521(16) . ?
C50 C51 1.553(18) . ?
C50 H50A 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.54(2) . ?
C53 C55 1.569(19) . ?
C53 H53A 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.418(12) . ?
C56 C61 1.424(12) . ?
C57 C58 1.366(13) . ?
C57 C62 1.518(14) . ?
C58 C59 1.350(15) . ?
C58 H58A 0.9300 . ?
C59 C60 1.393(15) . ?
C59 H59A 0.9300 . ?
C60 C61 1.365(13) . ?
C60 H60A 0.9300 . ?
C61 C65 1.500(13) . ?
C62 C64 1.530(13) . ?
C62 C63 1.532(14) . ?
C62 H62A 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C67 1.545(15) . ?
C65 C66 1.562(14) . ?
C65 H65A 0.9800 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.451(12) . ?
C69 C74 1.398(12) . ?
C69 C70 1.406(13) . ?
C70 C71 1.375(12) . ?
C70 H70A 0.9300 . ?
C71 C72 1.354(15) . ?
C71 H71A 0.9300 . ?
C72 C73 1.367(14) . ?
C72 H72A 0.9300 . ?
C73 C74 1.359(12) . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C75 C80 1.401(13) . ?
C75 C76 1.417(12) . ?
C76 C77 1.365(14) . ?
C76 C81 1.507(14) . ?
C77 C78 1.366(16) . ?
C77 H77A 0.9300 . ?
C78 C79 1.357(16) . ?
C78 H78A 0.9300 . ?
C79 C80 1.390(14) . ?
C79 H79A 0.9300 . ?
C80 C84 1.538(13) . ?
C81 C83 1.509(14) . ?
C81 C82 1.544(13) . ?
C81 H81A 0.9800 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C86 1.506(15) . ?
C84 C85 1.535(16) . ?
C84 H84A 0.9800 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.415(15) . ?
C87 C92 1.421(14) . ?
C88 C89 1.355(15) . ?
C88 C93 1.484(15) . ?
C89 C90 1.394(17) . ?
C89 H89A 0.9300 . ?
C90 C91 1.355(18) . ?
C90 H90A 0.9300 . ?
C91 C92 1.436(16) . ?
C91 H91A 0.9300 . ?
C92 C96 1.511(16) . ?
C93 C94 1.474(17) . ?
C93 C95 1.562(17) . ?
C93 H93A 0.9800 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.549(17) . ?
C96 C98 1.587(18) . ?
C96 H96A 0.9800 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C99 C105 1.47(2) . ?
C100 C101 1.3900 . ?
C100 H10B 0.9300 . ?
C101 C102 1.3900 . ?
C101 H10C 0.9300 . ?
C102 C103 1.3900 . ?
C102 H10D 0.9300 . ?
C103 C104 1.3900 . ?
C103 H10E 0.9300 . ?
C104 H10F 0.9300 . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C106 C107 1.3900 . ?
C106 C111 1.3900 . ?
C106 C112 1.57(2) . ?
C107 C108 1.3900 . ?
C107 H10J 0.9300 . ?
C108 C109 1.3900 . ?
C108 H10K 0.9300 . ?
C109 C110 1.3900 . ?
C109 H10L 0.9300 . ?
C110 C111 1.3900 . ?
C110 H11B 0.9300 . ?
C111 H11C 0.9300 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?

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
N2 Er1 C1 98.3(3) . . ?
N2 Er1 N1 56.3(3) . . ?
C1 Er1 N1 152.5(3) . . ?
N2 Er1 C5 107.3(3) . . ?
C1 Er1 C5 88.4(3) . . ?
N1 Er1 C5 89.5(3) . . ?
N2 Er1 C3 102.7(3) . . ?
C1 Er1 C3 88.4(3) . . ?
N1 Er1 C3 106.5(3) . . ?
C5 Er1 C3 149.9(3) . . ?
N2 Er1 C2 178.4(3) . . ?
C1 Er1 C2 81.6(3) . . ?
N1 Er1 C2 124.0(3) . . ?
C5 Er1 C2 74.2(3) . . ?
C3 Er1 C2 75.7(3) . . ?
N2 Er1 C6 28.7(3) . . ?
C1 Er1 C6 126.6(3) . . ?
N1 Er1 C6 27.7(3) . . ?
C5 Er1 C6 100.2(3) . . ?
C3 Er1 C6 105.6(3) . . ?
C2 Er1 C6 151.6(3) . . ?
N2 Er1 Er3 131.96(18) . . ?
C1 Er1 Er3 47.9(2) . . ?
N1 Er1 Er3 139.83(18) . . ?
C5 Er1 Er3 50.6(2) . . ?
C3 Er1 Er3 108.0(2) . . ?
C2 Er1 Er3 49.0(2) . . ?
C6 Er1 Er3 145.45(17) . . ?
N2 Er1 Er2 126.81(18) . . ?
C1 Er1 Er2 48.0(2) . . ?
N1 Er1 Er2 154.7(2) . . ?
C5 Er1 Er2 110.35(19) . . ?
C3 Er1 Er2 48.8(2) . . ?
C2 Er1 Er2 52.1(2) . . ?
C6 Er1 Er2 147.98(18) . . ?
Er3 Er1 Er2 60.702(15) . . ?
N4 Er2 N3 56.7(2) . . ?
N4 Er2 C1 102.6(3) . . ?
N3 Er2 C1 155.8(3) . . ?
N4 Er2 C3 117.1(3) . . ?
N3 Er2 C3 90.9(3) . . ?
C1 Er2 C3 88.1(3) . . ?
N4 Er2 C4 89.4(3) . . ?
N3 Er2 C4 107.5(3) . . ?
C1 Er2 C4 82.6(4) . . ?
C3 Er2 C4 153.3(4) . . ?
N4 Er2 C2 165.3(3) . . ?
N3 Er2 C2 122.1(3) . . ?
C1 Er2 C2 81.1(3) . . ?
C3 Er2 C2 77.0(3) . . ?
C4 Er2 C2 76.9(4) . . ?
N4 Er2 C37 28.9(2) . . ?
N3 Er2 C37 27.9(2) . . ?
C1 Er2 C37 130.8(3) . . ?
C3 Er2 C37 106.4(3) . . ?
C4 Er2 C37 98.5(3) . . ?
C2 Er2 C37 147.4(3) . . ?
N4 Er2 Er1 138.80(17) . . ?
N3 Er2 Er1 140.73(18) . . ?
C1 Er2 Er1 46.3(2) . . ?
C3 Er2 Er1 50.0(2) . . ?
C4 Er2 Er1 108.1(2) . . ?
C2 Er2 Er1 53.0(2) . . ?
C37 Er2 Er1 151.39(18) . . ?
N4 Er2 Er3 124.74(16) . . ?
N3 Er2 Er3 153.56(19) . . ?
C1 Er2 Er3 46.9(2) . . ?
C3 Er2 Er3 107.6(2) . . ?
C4 Er2 Er3 49.1(2) . . ?
C2 Er2 Er3 48.5(2) . . ?
C37 Er2 Er3 145.7(2) . . ?
Er1 Er2 Er3 59.082(12) . . ?
N5 Er3 N6 57.8(2) . . ?
N5 Er3 C1 112.0(3) . . ?
N6 Er3 C1 169.6(3) . . ?
N5 Er3 C2 162.8(3) . . ?
N6 Er3 C2 105.0(3) . . ?
C1 Er3 C2 85.2(3) . . ?
N5 Er3 C4 99.5(4) . . ?
N6 Er3 C4 96.0(3) . . ?
C1 Er3 C4 83.4(4) . . ?
C2 Er3 C4 80.1(4) . . ?
N5 Er3 C5 104.1(3) . . ?
N6 Er3 C5 97.0(3) . . ?
C1 Er3 C5 87.3(3) . . ?
C2 Er3 C5 77.5(3) . . ?
C4 Er3 C5 156.4(4) . . ?
N5 Er3 C68 28.5(2) . . ?
N6 Er3 C68 29.3(2) . . ?
C1 Er3 C68 140.3(3) . . ?
C2 Er3 C68 134.2(3) . . ?
C4 Er3 C68 97.3(4) . . ?
C5 Er3 C68 103.6(3) . . ?
N5 Er3 Er1 139.21(17) . . ?
N6 Er3 Er1 141.55(16) . . ?
C1 Er3 Er1 47.0(2) . . ?
C2 Er3 Er1 54.4(2) . . ?
C4 Er3 Er1 109.5(3) . . ?
C5 Er3 Er1 50.2(2) . . ?
C68 Er3 Er1 153.16(17) . . ?
N5 Er3 Er2 138.33(16) . . ?
N6 Er3 Er2 137.84(17) . . ?
C1 Er3 Er2 47.6(2) . . ?
C2 Er3 Er2 52.9(2) . . ?
C4 Er3 Er2 49.3(3) . . ?
C5 Er3 Er2 109.5(2) . . ?
C68 Er3 Er2 146.58(17) . . ?
Er1 Er3 Er2 60.216(13) . . ?
C6 N1 C13 126.2(8) . . ?
C6 N1 Er1 94.4(5) . . ?
C13 N1 Er1 138.0(6) . . ?
C6 N2 C25 124.2(7) . . ?
C6 N2 Er1 95.6(6) . . ?
C25 N2 Er1 139.7(5) . . ?
C37 N3 C44 126.5(8) . . ?
C37 N3 Er2 95.2(5) . . ?
C44 N3 Er2 138.4(6) . . ?
C37 N4 C56 123.6(7) . . ?
C37 N4 Er2 96.0(5) . . ?
C56 N4 Er2 139.3(5) . . ?
C68 N5 C75 119.0(7) . . ?
C68 N5 Er3 97.5(5) . . ?
C75 N5 Er3 142.1(5) . . ?
C68 N6 C87 121.0(7) . . ?
C68 N6 Er3 92.5(5) . . ?
C87 N6 Er3 145.1(6) . . ?
Er1 C1 Er3 85.1(3) . . ?
Er1 C1 Er2 85.7(3) . . ?
Er3 C1 Er2 85.5(3) . . ?
Er3 C2 Er2 78.7(3) . . ?
Er3 C2 Er1 76.6(3) . . ?
Er2 C2 Er1 74.9(3) . . ?
Er2 C3 Er1 81.1(3) . . ?
Er3 C4 Er2 81.6(4) . . ?
Er1 C5 Er3 79.3(2) . . ?
N1 C6 N2 113.6(8) . . ?
N1 C6 C7 123.4(8) . . ?
N2 C6 C7 122.8(8) . . ?
N1 C6 Er1 58.0(5) . . ?
N2 C6 Er1 55.7(4) . . ?
C7 C6 Er1 173.6(6) . . ?
C8 C7 C12 120.5(9) . . ?
C8 C7 C6 119.6(9) . . ?
C12 C7 C6 119.9(8) . . ?
C7 C8 C9 120.7(10) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 119.8(10) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 119.9(10) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 121.6(11) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C7 C12 C11 117.4(9) . . ?
C7 C12 H12A 121.3 . . ?
C11 C12 H12A 121.3 . . ?
C14 C13 C18 119.6(9) . . ?
C14 C13 N1 121.1(9) . . ?
C18 C13 N1 119.2(9) . . ?
C15 C14 C13 119.1(10) . . ?
C15 C14 C19 117.3(10) . . ?
C13 C14 C19 123.6(9) . . ?
C16 C15 C14 121.5(11) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 120.4(11) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 119.7(11) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C13 119.6(10) . . ?
C17 C18 C22 119.0(10) . . ?
C13 C18 C22 121.4(9) . . ?
C14 C19 C20 116.0(9) . . ?
C14 C19 C21 111.2(10) . . ?
C20 C19 C21 106.3(10) . . ?
C14 C19 H19A 107.7 . . ?
C20 C19 H19A 107.7 . . ?
C21 C19 H19A 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 106.1(12) . . ?
C23 C22 C18 114.3(12) . . ?
C24 C22 C18 116.7(13) . . ?
C23 C22 H22A 106.3 . . ?
C24 C22 H22A 106.3 . . ?
C18 C22 H22A 106.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.8(9) . . ?
C26 C25 N2 123.2(8) . . ?
C30 C25 N2 115.9(7) . . ?
C25 C26 C27 119.8(9) . . ?
C25 C26 C31 122.2(9) . . ?
C27 C26 C31 117.8(8) . . ?
C26 C27 C28 122.1(9) . . ?
C26 C27 H27A 118.9 . . ?
C28 C27 H27A 118.9 . . ?
C27 C28 C29 118.6(9) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
C28 C29 C30 121.0(9) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 117.5(8) . . ?
C29 C30 C34 120.1(8) . . ?
C25 C30 C34 122.4(8) . . ?
C33 C31 C32 113.2(8) . . ?
C33 C31 C26 110.0(8) . . ?
C32 C31 C26 110.7(8) . . ?
C33 C31 H31A 107.6 . . ?
C32 C31 H31A 107.6 . . ?
C26 C31 H31A 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.6(7) . . ?
C30 C34 C36 112.1(8) . . ?
C35 C34 C36 107.6(8) . . ?
C30 C34 H34A 108.5 . . ?
C35 C34 H34A 108.5 . . ?
C36 C34 H34A 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 N4 111.9(7) . . ?
N3 C37 C38 123.8(8) . . ?
N4 C37 C38 124.2(8) . . ?
N3 C37 Er2 56.9(4) . . ?
N4 C37 Er2 55.1(4) . . ?
C38 C37 Er2 175.9(7) . . ?
C43 C38 C39 119.9(8) . . ?
C43 C38 C37 119.3(8) . . ?
C39 C38 C37 120.8(8) . . ?
C40 C39 C38 118.7(10) . . ?
C40 C39 H39A 120.7 . . ?
C38 C39 H39A 120.7 . . ?
C41 C40 C39 121.8(10) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 119.4(9) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C43 C42 C41 120.1(10) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C38 C43 C42 120.0(10) . . ?
C38 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C49 C44 N3 119.7(11) . . ?
C49 C44 C45 120.6(12) . . ?
N3 C44 C45 119.4(11) . . ?
C46 C45 C44 117.6(16) . . ?
C46 C45 C50 118.5(14) . . ?
C44 C45 C50 123.8(11) . . ?
C47 C46 C45 122.5(16) . . ?
C47 C46 H46A 118.8 . . ?
C45 C46 H46A 118.8 . . ?
C46 C47 C48 120.5(13) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C49 C48 C47 114.9(15) . . ?
C49 C48 H48A 122.5 . . ?
C47 C48 H48A 122.5 . . ?
C44 C49 C48 123.2(15) . . ?
C44 C49 C53 122.4(11) . . ?
C48 C49 C53 114.3(14) . . ?
C45 C50 C52 111.0(13) . . ?
C45 C50 C51 116.7(13) . . ?
C52 C50 C51 109.2(11) . . ?
C45 C50 H50A 106.4 . . ?
C52 C50 H50A 106.4 . . ?
C51 C50 H50A 106.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C54 112.7(11) . . ?
C49 C53 C55 110.4(16) . . ?
C54 C53 C55 113.3(14) . . ?
C49 C53 H53A 106.7 . . ?
C54 C53 H53A 106.7 . . ?
C55 C53 H53A 106.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 121.2(8) . . ?
C57 C56 N4 123.1(8) . . ?
C61 C56 N4 115.6(7) . . ?
C58 C57 C56 117.1(9) . . ?
C58 C57 C62 118.5(9) . . ?
C56 C57 C62 124.3(8) . . ?
C59 C58 C57 123.2(10) . . ?
C59 C58 H58A 118.4 . . ?
C57 C58 H58A 118.4 . . ?
C58 C59 C60 119.1(10) . . ?
C58 C59 H59A 120.4 . . ?
C60 C59 H59A 120.4 . . ?
C61 C60 C59 122.3(10) . . ?
C61 C60 H60A 118.9 . . ?
C59 C60 H60A 118.9 . . ?
C60 C61 C56 116.9(8) . . ?
C60 C61 C65 120.8(9) . . ?
C56 C61 C65 122.3(8) . . ?
C57 C62 C64 112.1(9) . . ?
C57 C62 C63 110.4(9) . . ?
C64 C62 C63 109.1(9) . . ?
C57 C62 H62A 108.4 . . ?
C64 C62 H62A 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 C67 114.0(9) . . ?
C61 C65 C66 111.1(8) . . ?
C67 C65 C66 108.8(9) . . ?
C61 C65 H65A 107.6 . . ?
C67 C65 H65A 107.6 . . ?
C66 C65 H65A 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 N6 111.9(7) . . ?
N5 C68 C69 124.7(8) . . ?
N6 C68 C69 123.4(8) . . ?
N5 C68 Er3 53.9(4) . . ?
N6 C68 Er3 58.2(4) . . ?
C69 C68 Er3 174.5(6) . . ?
C74 C69 C70 116.5(8) . . ?
C74 C69 C68 124.6(8) . . ?
C70 C69 C68 118.8(7) . . ?
C71 C70 C69 120.2(9) . . ?
C71 C70 H70A 119.9 . . ?
C69 C70 H70A 119.9 . . ?
C72 C71 C70 120.7(10) . . ?
C72 C71 H71A 119.6 . . ?
C70 C71 H71A 119.6 . . ?
C71 C72 C73 121.0(9) . . ?
C71 C72 H72A 119.5 . . ?
C73 C72 H72A 119.5 . . ?
C74 C73 C72 119.0(9) . . ?
C74 C73 H73A 120.5 . . ?
C72 C73 H73A 120.5 . . ?
C73 C74 C69 122.6(9) . . ?
C73 C74 H74A 118.7 . . ?
C69 C74 H74A 118.7 . . ?
C80 C75 C76 120.4(8) . . ?
C80 C75 N5 119.1(7) . . ?
C76 C75 N5 120.1(8) . . ?
C77 C76 C75 117.1(9) . . ?
C77 C76 C81 121.4(9) . . ?
C75 C76 C81 121.4(8) . . ?
C76 C77 C78 123.2(10) . . ?
C76 C77 H77A 118.4 . . ?
C78 C77 H77A 118.4 . . ?
C79 C78 C77 119.5(11) . . ?
C79 C78 H78A 120.2 . . ?
C77 C78 H78A 120.2 . . ?
C78 C79 C80 121.0(10) . . ?
C78 C79 H79A 119.5 . . ?
C80 C79 H79A 119.5 . . ?
C79 C80 C75 118.6(9) . . ?
C79 C80 C84 119.7(9) . . ?
C75 C80 C84 121.6(8) . . ?
C76 C81 C83 109.6(8) . . ?
C76 C81 C82 110.7(9) . . ?
C83 C81 C82 109.1(9) . . ?
C76 C81 H81A 109.2 . . ?
C83 C81 H81A 109.2 . . ?
C82 C81 H81A 109.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C86 C84 C85 109.2(8) . . ?
C86 C84 C80 111.7(9) . . ?
C85 C84 C80 111.9(9) . . ?
C86 C84 H84A 108.0 . . ?
C85 C84 H84A 108.0 . . ?
C80 C84 H84A 108.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 121.6(9) . . ?
C88 C87 N6 122.7(8) . . ?
C92 C87 N6 115.7(9) . . ?
C89 C88 C87 118.3(10) . . ?
C89 C88 C93 119.9(10) . . ?
C87 C88 C93 121.7(9) . . ?
C88 C89 C90 123.4(12) . . ?
C88 C89 H89A 118.3 . . ?
C90 C89 H89A 118.3 . . ?
C91 C90 C89 117.8(11) . . ?
C91 C90 H90A 121.1 . . ?
C89 C90 H90A 121.1 . . ?
C90 C91 C92 123.6(11) . . ?
C90 C91 H91A 118.2 . . ?
C92 C91 H91A 118.2 . . ?
C87 C92 C91 115.1(11) . . ?
C87 C92 C96 123.1(10) . . ?
C91 C92 C96 121.7(10) . . ?
C94 C93 C88 113.8(10) . . ?
C94 C93 C95 110.2(11) . . ?
C88 C93 C95 108.3(10) . . ?
C94 C93 H93A 108.1 . . ?
C88 C93 H93A 108.1 . . ?
C95 C93 H93A 108.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 C97 112.5(11) . . ?
C92 C96 C98 111.4(11) . . ?
C97 C96 C98 110.2(10) . . ?
C92 C96 H96A 107.5 . . ?
C97 C96 H96A 107.5 . . ?
C98 C96 H96A 107.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C104 120.0 . . ?
C100 C99 C105 117.0(14) . . ?
C104 C99 C105 122.9(14) . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H10B 120.0 . . ?
C99 C100 H10B 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H10C 120.0 . . ?
C102 C101 H10C 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H10D 120.0 . . ?
C101 C102 H10D 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10E 120.0 . . ?
C104 C103 H10E 120.0 . . ?
C103 C104 C99 120.0 . . ?
C103 C104 H10F 120.0 . . ?
C99 C104 H10F 120.0 . . ?
C99 C105 H10G 109.5 . . ?
C99 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C99 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C107 C106 C111 120.0 . . ?
C107 C106 C112 121.8(12) . . ?
C111 C106 C112 118.2(12) . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H10J 120.0 . . ?
C108 C107 H10J 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H10K 120.0 . . ?
C109 C108 H10K 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H10L 120.0 . . ?
C108 C109 H10L 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H11B 120.0 . . ?
C109 C110 H11B 120.0 . . ?
C110 C111 C106 120.0 . . ?
C110 C111 H11C 120.0 . . ?
C106 C111 H11C 120.0 . . ?
C106 C112 H11D 109.5 . . ?
C106 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C106 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.677
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.217

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.007 0.009 0.302 10 1 ' '
2 -0.007 -0.009 0.698 10 2 ' '
3 -0.002 0.403 0.392 18 1 ' '
4 -0.030 0.470 1.000 1402 382 ' '
5 0.002 0.597 0.608 18 1 ' '
6 0.500 0.000 0.500 231 57 ' '
_platon_squeeze_details          
;
;
