# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ic17103
_database_code_depnum_ccdc_archive 'CCDC 1429029'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cp*BCl2-NHO
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H71 B Cl2 N2'
_chemical_formula_weight         853.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1478(3)
_cell_length_b                   16.7606(5)
_cell_length_c                   30.0835(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5116.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17499
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17499
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8793
_reflns_number_gt                4637
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0847P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(17)
_refine_ls_number_reflns         8793
_refine_ls_number_parameters     563
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.933
_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
B1 B 1.0716(9) 0.9175(8) 0.8182(3) 0.067(3) Uani 1 1 d . . .
Cl1 Cl 1.0450(2) 0.8418(3) 0.77122(8) 0.1215(14) Uani 1 1 d . . .
Cl2 Cl 1.0078(2) 1.0107(2) 0.79283(10) 0.1320(15) Uani 1 1 d . . .
C1 C 0.9824(7) 0.8933(5) 0.8604(2) 0.0448(19) Uani 1 1 d . . .
H1A H 1.0068 0.8380 0.8685 0.054 Uiso 1 1 calc R . .
H1B H 1.0109 0.9277 0.8854 0.054 Uiso 1 1 calc R . .
N1 N 0.7605(5) 0.9559(4) 0.87466(17) 0.0377(15) Uani 1 1 d . . .
N2 N 0.7556(5) 0.8370(4) 0.84694(16) 0.0380(14) Uani 1 1 d . . .
C2 C 0.8381(6) 0.8964(5) 0.8594(2) 0.0355(17) Uani 1 1 d . . .
C3 C 0.6294(7) 0.9333(5) 0.8720(2) 0.044(2) Uani 1 1 d . . .
H3 H 0.5552 0.9643 0.8806 0.053 Uiso 1 1 calc R . .
C4 C 0.6273(7) 0.8601(5) 0.8551(2) 0.045(2) Uani 1 1 d . . .
H4 H 0.5507 0.8290 0.8496 0.054 Uiso 1 1 calc R . .
C5 C 0.8046(7) 1.0298(5) 0.8946(2) 0.051(2) Uani 1 1 d . . .
C6 C 0.7950(9) 1.1013(6) 0.8711(3) 0.064(2) Uani 1 1 d . . .
C7 C 0.8418(11) 1.1698(7) 0.8925(4) 0.095(3) Uani 1 1 d . . .
H7 H 0.8377 1.2197 0.8776 0.114 Uiso 1 1 calc R . .
C8 C 0.8927(13) 1.1665(9) 0.9340(5) 0.114(5) Uani 1 1 d . . .
H8 H 0.9279 1.2136 0.9471 0.136 Uiso 1 1 calc R . .
C9 C 0.8944(11) 1.0975(10) 0.9573(4) 0.097(4) Uani 1 1 d . . .
H9 H 0.9269 1.0978 0.9869 0.116 Uiso 1 1 calc R . .
C10 C 0.8494(8) 1.0255(6) 0.9390(3) 0.065(2) Uani 1 1 d . . .
C11 C 0.7294(10) 1.1058(5) 0.8254(3) 0.072(3) Uani 1 1 d . . .
H11 H 0.7372 1.0522 0.8110 0.087 Uiso 1 1 calc R . .
C12 C 0.7940(13) 1.1673(6) 0.7946(3) 0.108(4) Uani 1 1 d . . .
H12A H 0.7621 1.1594 0.7641 0.162 Uiso 1 1 calc R . .
H12B H 0.8899 1.1606 0.7953 0.162 Uiso 1 1 calc R . .
H12C H 0.7712 1.2212 0.8046 0.162 Uiso 1 1 calc R . .
C13 C 0.5819(11) 1.1245(7) 0.8312(4) 0.104(4) Uani 1 1 d . . .
H13A H 0.5431 1.0868 0.8523 0.156 Uiso 1 1 calc R . .
H13B H 0.5372 1.1197 0.8024 0.156 Uiso 1 1 calc R . .
H13C H 0.5716 1.1790 0.8425 0.156 Uiso 1 1 calc R . .
C14 C 0.8435(8) 0.9504(7) 0.9660(3) 0.073(3) Uani 1 1 d . . .
H14 H 0.8225 0.9054 0.9454 0.088 Uiso 1 1 calc R . .
C15 C 0.7330(10) 0.9552(8) 1.0003(3) 0.104(4) Uani 1 1 d . . .
H15A H 0.7197 0.9026 1.0138 0.156 Uiso 1 1 calc R . .
H15B H 0.6515 0.9724 0.9857 0.156 Uiso 1 1 calc R . .
H15C H 0.7570 0.9938 1.0235 0.156 Uiso 1 1 calc R . .
C16 C 0.9728(10) 0.9300(9) 0.9899(3) 0.121(5) Uani 1 1 d . . .
H16A H 1.0442 0.9263 0.9680 0.181 Uiso 1 1 calc R . .
H16B H 0.9634 0.8788 1.0053 0.181 Uiso 1 1 calc R . .
H16C H 0.9934 0.9719 1.0115 0.181 Uiso 1 1 calc R . .
C17 C 0.7926(7) 0.7564(5) 0.8317(3) 0.046(2) Uani 1 1 d . . .
C18 C 0.7770(7) 0.7388(5) 0.7870(2) 0.049(2) Uani 1 1 d . . .
C19 C 0.8114(9) 0.6608(6) 0.7744(3) 0.064(2) Uani 1 1 d . . .
H19 H 0.7999 0.6451 0.7443 0.077 Uiso 1 1 calc R . .
C20 C 0.8613(10) 0.6064(6) 0.8044(3) 0.078(3) Uani 1 1 d . . .
H20 H 0.8877 0.5549 0.7947 0.094 Uiso 1 1 calc R . .
C21 C 0.8724(9) 0.6275(6) 0.8482(3) 0.072(3) Uani 1 1 d . . .
H21 H 0.9058 0.5893 0.8687 0.087 Uiso 1 1 calc R . .
C22 C 0.8365(8) 0.7033(5) 0.8641(2) 0.052(2) Uani 1 1 d . . .
C23 C 0.7237(8) 0.7963(5) 0.7529(2) 0.053(2) Uani 1 1 d . . .
H23 H 0.7416 0.8518 0.7635 0.064 Uiso 1 1 calc R . .
C24 C 0.7827(9) 0.7872(6) 0.7067(3) 0.071(3) Uani 1 1 d . . .
H24A H 0.8788 0.7830 0.7090 0.106 Uiso 1 1 calc R . .
H24B H 0.7599 0.8339 0.6887 0.106 Uiso 1 1 calc R . .
H24C H 0.7475 0.7390 0.6926 0.106 Uiso 1 1 calc R . .
C25 C 0.5728(8) 0.7860(7) 0.7482(3) 0.083(3) Uani 1 1 d . . .
H25A H 0.5533 0.7326 0.7367 0.125 Uiso 1 1 calc R . .
H25B H 0.5385 0.8263 0.7276 0.125 Uiso 1 1 calc R . .
H25C H 0.5310 0.7927 0.7773 0.125 Uiso 1 1 calc R . .
C26 C 0.8424(8) 0.7230(5) 0.9131(2) 0.056(2) Uani 1 1 d . . .
H26 H 0.8374 0.7823 0.9163 0.067 Uiso 1 1 calc R . .
C27 C 0.9692(10) 0.6947(7) 0.9354(3) 0.092(3) Uani 1 1 d . . .
H27A H 0.9726 0.7150 0.9659 0.138 Uiso 1 1 calc R . .
H27B H 1.0453 0.7147 0.9187 0.138 Uiso 1 1 calc R . .
H27C H 0.9711 0.6363 0.9358 0.138 Uiso 1 1 calc R . .
C28 C 0.7208(9) 0.6867(6) 0.9360(3) 0.077(3) Uani 1 1 d . . .
H28A H 0.6407 0.7056 0.9212 0.116 Uiso 1 1 calc R . .
H28B H 0.7192 0.7029 0.9673 0.116 Uiso 1 1 calc R . .
H28C H 0.7251 0.6284 0.9341 0.116 Uiso 1 1 calc R . .
C29 C 1.2278(6) 0.9219(5) 0.8309(2) 0.0403(19) Uani 1 1 d . . .
C30 C 1.2709(7) 0.8431(5) 0.8516(3) 0.056(2) Uani 1 1 d . . .
C31 C 1.3038(7) 0.8563(6) 0.8945(3) 0.058(2) Uani 1 1 d . . .
C32 C 1.2933(8) 0.9407(8) 0.9039(3) 0.070(3) Uani 1 1 d . . .
C33 C 1.2523(7) 0.9784(5) 0.8683(3) 0.057(2) Uani 1 1 d . . .
C34 C 1.3130(8) 0.9436(5) 0.7902(3) 0.062(2) Uani 1 1 d . . .
H34A H 1.2881 0.9967 0.7794 0.093 Uiso 1 1 calc R . .
H34B H 1.2987 0.9042 0.7666 0.093 Uiso 1 1 calc R . .
H34C H 1.4062 0.9437 0.7987 0.093 Uiso 1 1 calc R . .
C35 C 1.2721(11) 0.7653(6) 0.8277(4) 0.094(3) Uani 1 1 d . . .
H35A H 1.3254 0.7268 0.8445 0.141 Uiso 1 1 calc R . .
H35B H 1.3099 0.7725 0.7981 0.141 Uiso 1 1 calc R . .
H35C H 1.1817 0.7452 0.8250 0.141 Uiso 1 1 calc R . .
C36 C 1.3490(10) 0.7966(8) 0.9282(3) 0.118(5) Uani 1 1 d . . .
H36A H 1.3251 0.7428 0.9183 0.176 Uiso 1 1 calc R . .
H36B H 1.3066 0.8077 0.9568 0.176 Uiso 1 1 calc R . .
H36C H 1.4449 0.8001 0.9316 0.176 Uiso 1 1 calc R . .
C37 C 1.3283(12) 0.9746(10) 0.9493(3) 0.132(5) Uani 1 1 d . . .
H37A H 1.3694 1.0271 0.9456 0.198 Uiso 1 1 calc R . .
H37B H 1.3899 0.9386 0.9643 0.198 Uiso 1 1 calc R . .
H37C H 1.2480 0.9800 0.9672 0.198 Uiso 1 1 calc R . .
C38 C 1.2312(11) 1.0688(6) 0.8643(4) 0.105(4) Uani 1 1 d . . .
H38A H 1.1367 1.0807 0.8656 0.158 Uiso 1 1 calc R . .
H38B H 1.2672 1.0876 0.8360 0.158 Uiso 1 1 calc R . .
H38C H 1.2762 1.0959 0.8889 0.158 Uiso 1 1 calc R . .
C39 C 0.4896(12) 0.5648(7) 0.8430(5) 0.107(4) Uani 1 1 d D . .
H39 H 0.5740 0.5826 0.8524 0.128 Uiso 1 1 calc R . .
C40 C 0.3876(17) 0.5631(7) 0.8721(4) 0.107(4) Uani 1 1 d D . .
H40 H 0.4000 0.5792 0.9021 0.129 Uiso 1 1 calc R . .
C41 C 0.2661(16) 0.5380(8) 0.8578(6) 0.132(6) Uani 1 1 d D . .
H41 H 0.1951 0.5363 0.8783 0.159 Uiso 1 1 calc R . .
C42 C 0.2444(17) 0.5152(9) 0.8146(7) 0.140(6) Uani 1 1 d D . .
H42 H 0.1595 0.4995 0.8047 0.168 Uiso 1 1 calc R . .
C43 C 0.351(2) 0.5160(8) 0.7867(4) 0.131(6) Uani 1 1 d D . .
H43 H 0.3397 0.4986 0.7568 0.157 Uiso 1 1 calc R . .
C44 C 0.4697(16) 0.5407(8) 0.8003(4) 0.120(5) Uani 1 1 d D . .
H44 H 0.5411 0.5413 0.7799 0.144 Uiso 1 1 calc R . .
C45 C 0.7315(17) 0.4426(8) 0.9057(6) 0.127(5) Uani 1 1 d D . .
H45 H 0.6483 0.4593 0.9168 0.152 Uiso 1 1 calc R . .
C46 C 0.7451(15) 0.4172(7) 0.8624(5) 0.115(4) Uani 1 1 d D . .
H46 H 0.6706 0.4163 0.8432 0.138 Uiso 1 1 calc R . .
C47 C 0.8635(17) 0.3937(7) 0.8471(4) 0.097(4) Uani 1 1 d D . .
H47 H 0.8723 0.3755 0.8173 0.116 Uiso 1 1 calc R . .
C48 C 0.9701(14) 0.3958(8) 0.8741(5) 0.116(4) Uani 1 1 d D . .
H48 H 1.0533 0.3801 0.8626 0.139 Uiso 1 1 calc R . .
C49 C 0.9620(17) 0.4199(8) 0.9174(5) 0.124(5) Uani 1 1 d D . .
H49 H 1.0375 0.4202 0.9361 0.148 Uiso 1 1 calc R . .
C50 C 0.843(2) 0.4432(8) 0.9329(4) 0.125(6) Uani 1 1 d D . .
H50 H 0.8351 0.4603 0.9628 0.150 Uiso 1 1 calc R . .
C51 C 0.452(3) 0.3092(15) 0.9134(6) 0.185(10) Uani 1 1 d D . .
H51 H 0.4962 0.3462 0.8948 0.222 Uiso 1 1 calc R . .
C52 C 0.317(3) 0.3127(13) 0.9172(6) 0.156(7) Uani 1 1 d D . .
H52 H 0.2698 0.3498 0.8994 0.187 Uiso 1 1 calc R . .
C53 C 0.2512(17) 0.2658(16) 0.9450(8) 0.143(6) Uani 1 1 d D . .
H53 H 0.1584 0.2708 0.9482 0.172 Uiso 1 1 calc R . .
C54 C 0.319(3) 0.2108(13) 0.9686(6) 0.157(7) Uani 1 1 d D . .
H54 H 0.2728 0.1753 0.9876 0.188 Uiso 1 1 calc R . .
C55 C 0.453(3) 0.2056(12) 0.9655(7) 0.175(11) Uani 1 1 d D . .
H55 H 0.4971 0.1686 0.9841 0.210 Uiso 1 1 calc R . .
C56 C 0.525(2) 0.2505(19) 0.9371(9) 0.211(15) Uani 1 1 d D . .
H56 H 0.6174 0.2434 0.9333 0.254 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
B1 C1 1.613(12) . ?
B1 C29 1.632(11) . ?
B1 Cl2 1.854(12) . ?
B1 Cl1 1.918(12) . ?
C1 C2 1.465(10) . ?
N1 C2 1.352(8) . ?
N1 C3 1.386(9) . ?
N1 C5 1.447(10) . ?
N2 C2 1.353(9) . ?
N2 C4 1.381(9) . ?
N2 C17 1.475(10) . ?
C3 C4 1.328(10) . ?
C5 C6 1.396(12) . ?
C5 C10 1.412(11) . ?
C6 C7 1.399(13) . ?
C6 C11 1.529(13) . ?
C7 C8 1.353(17) . ?
C8 C9 1.352(17) . ?
C9 C10 1.403(15) . ?
C10 C14 1.501(13) . ?
C11 C12 1.533(13) . ?
C11 C13 1.539(14) . ?
C14 C15 1.526(12) . ?
C14 C16 1.534(13) . ?
C17 C18 1.387(10) . ?
C17 C22 1.394(10) . ?
C18 C19 1.405(11) . ?
C18 C23 1.507(11) . ?
C19 C20 1.379(12) . ?
C20 C21 1.371(12) . ?
C21 C22 1.406(11) . ?
C22 C26 1.511(11) . ?
C23 C24 1.522(11) . ?
C23 C25 1.548(11) . ?
C26 C27 1.526(12) . ?
C26 C28 1.539(11) . ?
C29 C33 1.494(11) . ?
C29 C30 1.524(11) . ?
C29 C34 1.543(10) . ?
C30 C31 1.352(11) . ?
C30 C35 1.488(12) . ?
C31 C32 1.447(13) . ?
C31 C36 1.498(12) . ?
C32 C33 1.311(12) . ?
C32 C37 1.520(13) . ?
C33 C38 1.535(13) . ?
C39 C40 1.355(12) . ?
C39 C44 1.362(12) . ?
C40 C41 1.372(14) . ?
C41 C42 1.370(14) . ?
C42 C43 1.37(2) . ?
C43 C44 1.342(14) . ?
C45 C50 1.396(13) . ?
C45 C46 1.379(13) . ?
C46 C47 1.346(12) . ?
C47 C48 1.354(13) . ?
C48 C49 1.367(12) . ?
C49 C50 1.351(13) . ?
C51 C52 1.369(15) . ?
C51 C56 1.427(16) . ?
C52 C53 1.329(14) . ?
C53 C54 1.352(15) . ?
C54 C55 1.362(15) . ?
C55 C56 1.356(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C29 111.8(6) . . ?
C1 B1 Cl2 109.9(7) . . ?
C29 B1 Cl2 113.4(7) . . ?
C1 B1 Cl1 109.6(7) . . ?
C29 B1 Cl1 109.8(7) . . ?
Cl2 B1 Cl1 101.9(5) . . ?
C2 C1 B1 122.4(6) . . ?
C2 N1 C3 109.7(6) . . ?
C2 N1 C5 126.3(6) . . ?
C3 N1 C5 123.7(6) . . ?
C2 N2 C4 109.2(6) . . ?
C2 N2 C17 127.0(6) . . ?
C4 N2 C17 123.5(6) . . ?
N1 C2 N2 106.0(5) . . ?
N1 C2 C1 126.9(7) . . ?
N2 C2 C1 126.8(7) . . ?
C4 C3 N1 106.9(6) . . ?
C3 C4 N2 108.1(7) . . ?
C6 C5 C10 123.1(8) . . ?
C6 C5 N1 120.2(7) . . ?
C10 C5 N1 116.6(8) . . ?
C5 C6 C7 116.5(9) . . ?
C5 C6 C11 121.9(8) . . ?
C7 C6 C11 121.5(10) . . ?
C8 C7 C6 121.5(12) . . ?
C9 C8 C7 121.2(12) . . ?
C8 C9 C10 121.8(11) . . ?
C9 C10 C5 115.7(10) . . ?
C9 C10 C14 121.4(9) . . ?
C5 C10 C14 122.8(8) . . ?
C6 C11 C12 113.0(8) . . ?
C6 C11 C13 109.4(8) . . ?
C12 C11 C13 110.3(9) . . ?
C10 C14 C15 110.6(8) . . ?
C10 C14 C16 114.0(9) . . ?
C15 C14 C16 108.9(7) . . ?
C18 C17 C22 125.4(7) . . ?
C18 C17 N2 117.8(7) . . ?
C22 C17 N2 116.7(6) . . ?
C17 C18 C19 115.6(7) . . ?
C17 C18 C23 124.4(7) . . ?
C19 C18 C23 120.0(7) . . ?
C20 C19 C18 122.0(8) . . ?
C21 C20 C19 119.3(9) . . ?
C20 C21 C22 122.6(8) . . ?
C17 C22 C21 115.0(7) . . ?
C17 C22 C26 123.7(7) . . ?
C21 C22 C26 121.3(7) . . ?
C18 C23 C24 114.6(7) . . ?
C18 C23 C25 110.3(7) . . ?
C24 C23 C25 107.1(7) . . ?
C22 C26 C27 113.1(7) . . ?
C22 C26 C28 108.5(7) . . ?
C27 C26 C28 110.9(6) . . ?
C33 C29 C30 101.2(6) . . ?
C33 C29 C34 110.8(6) . . ?
C30 C29 C34 111.6(6) . . ?
C33 C29 B1 111.5(7) . . ?
C30 C29 B1 109.6(7) . . ?
C34 C29 B1 111.6(6) . . ?
C31 C30 C35 126.9(9) . . ?
C31 C30 C29 108.6(8) . . ?
C35 C30 C29 124.4(8) . . ?
C30 C31 C32 109.2(8) . . ?
C30 C31 C36 127.9(11) . . ?
C32 C31 C36 122.9(10) . . ?
C33 C32 C31 109.5(8) . . ?
C33 C32 C37 128.8(12) . . ?
C31 C32 C37 121.6(11) . . ?
C32 C33 C29 111.3(8) . . ?
C32 C33 C38 125.8(10) . . ?
C29 C33 C38 123.0(9) . . ?
C40 C39 C44 119.3(12) . . ?
C39 C40 C41 119.3(11) . . ?
C42 C41 C40 121.8(13) . . ?
C43 C42 C41 117.0(14) . . ?
C44 C43 C42 121.6(13) . . ?
C43 C44 C39 121.0(12) . . ?
C50 C45 C46 118.4(13) . . ?
C47 C46 C45 120.2(13) . . ?
C46 C47 C48 120.1(12) . . ?
C47 C48 C49 122.1(12) . . ?
C48 C49 C50 117.8(13) . . ?
C49 C50 C45 121.4(12) . . ?
C52 C51 C56 121(2) . . ?
C53 C52 C51 122.0(18) . . ?
C52 C53 C54 118.5(17) . . ?
C53 C54 C55 120.9(19) . . ?
C56 C55 C54 123(2) . . ?
C55 C56 C51 114(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.091
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
####################################################################### 
# 
# 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_ic17094
_database_code_depnum_ccdc_archive 'CCDC 1429030'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.6683(3)
_cell_length_b                   11.9885(3)
_cell_length_c                   32.9526(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8376(12)
_cell_angle_gamma                90.00
_cell_volume                     4607.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.5955(7) 0.4389(7) 0.1383(2)
Cl1 Cl 0.56793(16) 0.54567(17) 0.10294(6)
N1 N 0.8775(4) 0.4742(4) 0.09884(14)
N2 N 0.8596(4) 0.5613(4) 0.15563(14)
C1 C 0.7251(5) 0.3989(6) 0.1442(2)
H1A H 0.7342 0.3298 0.1281
H1B H 0.7379 0.3787 0.1731
C2 C 0.8171(5) 0.4768(5) 0.13303(18)
C3 C 0.9568(5) 0.5597(5) 0.10032(19)
H3 H 1.0100 0.5769 0.0800
C4 C 0.9455(5) 0.6137(6) 0.13535(19)
H4 H 0.9887 0.6766 0.1445
C5 C 0.8687(5) 0.3887(5) 0.06777(18)
C6 C 0.8185(6) 0.4172(6) 0.02972(19)
C7 C 0.8160(7) 0.3328(7) 0.0007(2)
H7 H 0.7846 0.3483 -0.0256
C8 C 0.8567(8) 0.2295(7) 0.0088(2)
H8 H 0.8519 0.1738 -0.0116
C9 C 0.9055(8) 0.2033(6) 0.0466(2)
H9 H 0.9350 0.1306 0.0516
C10 C 0.9115(6) 0.2824(6) 0.0768(2)
C11 C 0.7723(6) 0.5319(6) 0.0196(2)
H11 H 0.7709 0.5764 0.0452
C12 C 0.8505(7) 0.5915(7) -0.0099(2)
H12A H 0.9285 0.5952 0.0019
H12B H 0.8511 0.5503 -0.0356
H12C H 0.8218 0.6673 -0.0149
C13 C 0.6505(7) 0.5266(8) 0.0014(3)
H13A H 0.6006 0.4892 0.0205
H13B H 0.6223 0.6025 -0.0038
H13C H 0.6505 0.4849 -0.0242
C14 C 0.9713(7) 0.2534(6) 0.1174(2)
H14 H 0.9531 0.3140 0.1370
C15 C 1.1008(8) 0.2515(8) 0.1133(3)
H15A H 1.1260 0.3221 0.1016
H15B H 1.1378 0.2414 0.1402
H15C H 1.1219 0.1896 0.0956
C16 C 0.9294(8) 0.1433(7) 0.1354(3)
H16A H 0.9702 0.1293 0.1613
H16B H 0.8469 0.1482 0.1398
H16C H 0.9443 0.0822 0.1165
C17 C 0.8263(5) 0.5860(5) 0.19709(17)
C18 C 0.7489(6) 0.6726(6) 0.2033(2)
C19 C 0.7180(6) 0.6905(6) 0.2432(2)
H19 H 0.6646 0.7479 0.2488
C20 C 0.7627(7) 0.6275(7) 0.2746(2)
H20 H 0.7392 0.6413 0.3014
C21 C 0.8414(6) 0.5442(6) 0.2678(2)
H21 H 0.8723 0.5017 0.2899
C22 C 0.8756(6) 0.5225(6) 0.2283(2)
C23 C 0.7060(6) 0.7480(6) 0.1693(2)
H23 H 0.7198 0.7090 0.1430
C24 C 0.7739(7) 0.8580(6) 0.1692(2)
H24A H 0.8560 0.8418 0.1679
H24B H 0.7494 0.9028 0.1456
H24C H 0.7595 0.8996 0.1942
C25 C 0.5774(6) 0.7705(7) 0.1711(2)
H25A H 0.5357 0.6995 0.1710
H25B H 0.5616 0.8114 0.1961
H25C H 0.5523 0.8151 0.1476
C26 C 0.9678(7) 0.4352(6) 0.2213(2)
H26 H 0.9691 0.4209 0.1914
C27 C 1.0857(8) 0.4828(10) 0.2345(3)
H27A H 1.1452 0.4271 0.2297
H27B H 1.1011 0.5502 0.2187
H27C H 1.0859 0.5014 0.2635
C28 C 0.9464(9) 0.3251(7) 0.2418(3)
H28A H 0.8713 0.2962 0.2328
H28B H 1.0062 0.2719 0.2347
H28C H 0.9477 0.3357 0.2713
C29 C 0.4940(6) 0.3826(6) 0.1613(2)
C30 C 0.4812(7) 0.2843(7) 0.1328(3)
C31 C 0.5242(8) 0.1942(7) 0.1525(4)
C32 C 0.5619(8) 0.2227(8) 0.1936(3)
C33 C 0.5411(7) 0.3326(7) 0.2000(2)
C34 C 0.3851(7) 0.4542(7) 0.1659(3)
H34A H 0.3277 0.4114 0.1804
H34B H 0.4046 0.5220 0.1813
H34C H 0.3539 0.4747 0.1390
C35 C 0.4266(9) 0.2894(9) 0.0912(3)
H35A H 0.4284 0.2153 0.0787
H35B H 0.3469 0.3142 0.0930
H35C H 0.4688 0.3422 0.0745
C36 C 0.5331(12) 0.0791(9) 0.1343(5)
H36A H 0.5032 0.0806 0.1061
H36B H 0.6135 0.0556 0.1348
H36C H 0.4882 0.0264 0.1500
C37 C 0.6208(10) 0.1444(10) 0.2228(4)
H37A H 0.6373 0.1831 0.2486
H37B H 0.5710 0.0803 0.2276
H37C H 0.6927 0.1186 0.2115
C38 C 0.5699(9) 0.3985(9) 0.2364(3)
H38A H 0.5988 0.3488 0.2580
H38B H 0.6290 0.4533 0.2301
H38C H 0.5012 0.4372 0.2454
S1 S 0.8618(2) 0.3649(2) 0.38264(8)
O1 O 0.8864(6) 0.4283(6) 0.41561(18)
O2 O 0.9273(6) 0.3543(6) 0.34764(17)
O3 O 0.8880(12) 0.2646(10) 0.4093(4)
C39 C 0.7341(9) 0.3033(11) 0.3748(3)
F1 F 0.6563(13) 0.2884(12) 0.4028(5)
F2 F 0.7078(14) 0.2306(12) 0.3461(4)
F3 F 0.6961(15) 0.3958(16) 0.3507(6)

#END
_chemical_name_systematic        NHOCp*BCl+OTf
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      200
_chemical_formula_sum            'C45 H59 B Cl F3 N2 O3 S'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6D6'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic17095
_database_code_depnum_ccdc_archive 'CCDC 1429031'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Cp*BCl-NHO AlCl4'
_chemical_name_common            '[2][AlCl4]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H56 Al B Cl5 N2'
_chemical_formula_weight         791.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9267(6)
_cell_length_b                   13.7987(5)
_cell_length_c                   21.4098(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2460(10)
_cell_angle_gamma                90.00
_cell_volume                     4409.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6093
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26560
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7766
_reflns_number_gt                6344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_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)+(0.0756P)²+2.5505P] 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         7766
_refine_ls_number_parameters     490
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
B1 B 0.1270(2) 0.7313(2) 0.22594(17) 0.0379(8) Uani 1 1 d . . .
Cl1 Cl 0.07137(6) 0.84403(6) 0.21755(4) 0.0526(2) Uani 1 1 d . A .
N1 N 0.29465(15) 0.89961(16) 0.27225(11) 0.0322(5) Uani 1 1 d . A .
N2 N 0.22365(15) 0.84047(16) 0.35152(11) 0.0325(5) Uani 1 1 d . A .
C1 C 0.22483(19) 0.7358(2) 0.25533(15) 0.0381(7) Uani 1 1 d . A .
H1A H 0.2329 0.6784 0.2826 0.046 Uiso 1 1 calc R . .
H1B H 0.2687 0.7303 0.2209 0.046 Uiso 1 1 calc R . .
C2 C 0.24684(17) 0.82301(19) 0.29205(13) 0.0306(6) Uani 1 1 d . . .
C3 C 0.3004(2) 0.9667(2) 0.32028(14) 0.0385(7) Uani 1 1 d . . .
H3 H 0.3301 1.0276 0.3188 0.046 Uiso 1 1 calc R A .
C4 C 0.2564(2) 0.9301(2) 0.36915(14) 0.0388(7) Uani 1 1 d . A .
H4 H 0.2490 0.9601 0.4087 0.047 Uiso 1 1 calc R . .
C5 C 0.34274(19) 0.9064(2) 0.21319(13) 0.0369(7) Uani 1 1 d . . .
C6 C 0.4196(2) 0.8484(2) 0.20580(16) 0.0465(8) Uani 1 1 d . A .
C7 C 0.4672(2) 0.8599(3) 0.15079(18) 0.0572(9) Uani 1 1 d . . .
H7 H 0.5197 0.8225 0.1441 0.069 Uiso 1 1 calc R A .
C8 C 0.4397(3) 0.9243(3) 0.10608(18) 0.0615(10) Uani 1 1 d . A .
H8 H 0.4735 0.9308 0.0688 0.074 Uiso 1 1 calc R . .
C9 C 0.3642(3) 0.9796(3) 0.11406(16) 0.0551(9) Uani 1 1 d . . .
H9 H 0.3464 1.0238 0.0823 0.066 Uiso 1 1 calc R A .
C10 C 0.3131(2) 0.9716(2) 0.16856(14) 0.0405(7) Uani 1 1 d . A .
C11 C 0.4542(2) 0.7790(3) 0.25521(18) 0.0565(9) Uani 1 1 d . . .
H11 H 0.4062 0.7708 0.2872 0.068 Uiso 1 1 calc R A .
C12 C 0.4763(3) 0.6794(3) 0.2290(2) 0.0799(13) Uani 1 1 d . A .
H12A H 0.4237 0.6531 0.2074 0.120 Uiso 1 1 calc R . .
H12B H 0.4935 0.6360 0.2632 0.120 Uiso 1 1 calc R . .
H12C H 0.5261 0.6850 0.1995 0.120 Uiso 1 1 calc R . .
C13 C 0.5361(3) 0.8219(4) 0.2877(2) 0.0829(13) Uani 1 1 d . A .
H13A H 0.5861 0.8246 0.2582 0.124 Uiso 1 1 calc R . .
H13B H 0.5526 0.7811 0.3234 0.124 Uiso 1 1 calc R . .
H13C H 0.5221 0.8874 0.3023 0.124 Uiso 1 1 calc R . .
C14 C 0.2315(2) 1.0366(2) 0.17585(14) 0.0427(7) Uani 1 1 d . . .
H14 H 0.1982 1.0151 0.2139 0.051 Uiso 1 1 calc R A .
C15 C 0.2600(3) 1.1421(2) 0.18556(18) 0.0579(9) Uani 1 1 d . A .
H15A H 0.3028 1.1458 0.2203 0.087 Uiso 1 1 calc R . .
H15B H 0.2072 1.1815 0.1952 0.087 Uiso 1 1 calc R . .
H15C H 0.2882 1.1664 0.1474 0.087 Uiso 1 1 calc R . .
C16 C 0.1680(3) 1.0287(3) 0.11979(16) 0.0623(10) Uani 1 1 d . A .
H16A H 0.1971 1.0556 0.0827 0.093 Uiso 1 1 calc R . .
H16B H 0.1129 1.0650 0.1284 0.093 Uiso 1 1 calc R . .
H16C H 0.1532 0.9604 0.1124 0.093 Uiso 1 1 calc R . .
C17 C 0.1811(2) 0.7703(2) 0.39289(14) 0.0373(7) Uani 1 1 d . . .
C18 C 0.2359(2) 0.6993(3) 0.41913(16) 0.0502(8) Uani 1 1 d . A .
C19 C 0.1935(3) 0.6303(3) 0.45665(18) 0.0600(10) Uani 1 1 d . . .
H19 H 0.2280 0.5795 0.4747 0.072 Uiso 1 1 calc R A .
C20 C 0.1035(3) 0.6343(3) 0.46794(16) 0.0545(9) Uani 1 1 d . A .
H20 H 0.0762 0.5863 0.4933 0.065 Uiso 1 1 calc R . .
C21 C 0.0523(2) 0.7073(2) 0.44282(14) 0.0447(8) Uani 1 1 d . . .
H21 H -0.0099 0.7097 0.4518 0.054 Uiso 1 1 calc R A .
C22 C 0.0898(2) 0.7781(2) 0.40439(13) 0.0356(6) Uani 1 1 d . A .
C23 C 0.3366(3) 0.6961(3) 0.4111(2) 0.0752(13) Uani 1 1 d . . .
H23 H 0.3519 0.7411 0.3761 0.090 Uiso 1 1 calc R A .
C24 C 0.3708(4) 0.5969(4) 0.3936(4) 0.134(3) Uani 1 1 d . A .
H24A H 0.3599 0.5517 0.4280 0.201 Uiso 1 1 calc R . .
H24B H 0.4352 0.6004 0.3853 0.201 Uiso 1 1 calc R . .
H24C H 0.3394 0.5742 0.3560 0.201 Uiso 1 1 calc R . .
C25 C 0.3823(3) 0.7354(5) 0.4704(3) 0.120(2) Uani 1 1 d . A .
H25A H 0.3636 0.6969 0.5065 0.180 Uiso 1 1 calc R . .
H25B H 0.3649 0.8032 0.4767 0.180 Uiso 1 1 calc R . .
H25C H 0.4475 0.7313 0.4658 0.180 Uiso 1 1 calc R . .
C26 C 0.0323(2) 0.8600(2) 0.38029(14) 0.0380(7) Uani 1 1 d . . .
H26 H 0.0649 0.8921 0.3452 0.046 Uiso 1 1 calc R A .
C27 C 0.0181(3) 0.9351(2) 0.43165(17) 0.0544(9) Uani 1 1 d . A .
H27A H -0.0121 0.9047 0.4671 0.082 Uiso 1 1 calc R . .
H27B H -0.0188 0.9883 0.4155 0.082 Uiso 1 1 calc R . .
H27C H 0.0763 0.9606 0.4453 0.082 Uiso 1 1 calc R . .
C28 C -0.0579(2) 0.8239(3) 0.35507(17) 0.0537(9) Uani 1 1 d . A .
H28A H -0.0479 0.7692 0.3267 0.081 Uiso 1 1 calc R . .
H28B H -0.0879 0.8764 0.3324 0.081 Uiso 1 1 calc R . .
H28C H -0.0955 0.8029 0.3899 0.081 Uiso 1 1 calc R . .
C29 C 0.075(4) 0.636(4) 0.2089(17) 0.045(3) Uani 0.653(4) 1 d PU A 1
C30 C 0.1140(6) 0.6518(5) 0.1458(4) 0.0501(15) Uani 0.653(4) 1 d PU A 1
C31 C 0.1869(5) 0.5923(5) 0.1396(3) 0.0533(14) Uani 0.653(4) 1 d PU A 1
C32 C 0.1964(5) 0.5319(4) 0.1921(5) 0.0536(16) Uani 0.653(4) 1 d PU A 1
C33 C 0.1291(8) 0.5515(10) 0.2335(5) 0.0486(15) Uani 0.653(4) 1 d PU A 1
C34 C -0.0266(9) 0.6277(12) 0.2151(6) 0.073(3) Uani 0.653(4) 1 d PU A 1
H34A H -0.0546 0.6870 0.1991 0.109 Uiso 0.653(4) 1 calc PR A 1
H34B H -0.0423 0.6191 0.2591 0.109 Uiso 0.653(4) 1 calc PR A 1
H34C H -0.0480 0.5720 0.1909 0.109 Uiso 0.653(4) 1 calc PR A 1
C35 C 0.0705(6) 0.7112(6) 0.0939(3) 0.084(2) Uani 0.653(4) 1 d PU A 1
H35A H 0.0653 0.6714 0.0561 0.126 Uiso 0.653(4) 1 calc PR A 1
H35B H 0.1075 0.7682 0.0851 0.126 Uiso 0.653(4) 1 calc PR A 1
H35C H 0.0108 0.7321 0.1071 0.126 Uiso 0.653(4) 1 calc PR A 1
C36 C 0.2488(6) 0.5922(8) 0.0834(4) 0.112(3) Uani 0.653(4) 1 d PU A 1
H36A H 0.2285 0.6410 0.0532 0.169 Uiso 0.653(4) 1 calc PR A 1
H36B H 0.2478 0.5280 0.0637 0.169 Uiso 0.653(4) 1 calc PR A 1
H36C H 0.3100 0.6074 0.0969 0.169 Uiso 0.653(4) 1 calc PR A 1
C37 C 0.2714(5) 0.4602(5) 0.2003(5) 0.093(2) Uani 0.653(4) 1 d PU A 1
H37A H 0.2642 0.4259 0.2400 0.139 Uiso 0.653(4) 1 calc PR A 1
H37B H 0.3289 0.4946 0.2003 0.139 Uiso 0.653(4) 1 calc PR A 1
H37C H 0.2702 0.4134 0.1659 0.139 Uiso 0.653(4) 1 calc PR A 1
C38 C 0.1170(5) 0.5122(5) 0.2969(3) 0.0739(19) Uani 0.653(4) 1 d PU A 1
H38A H 0.1545 0.4546 0.3023 0.111 Uiso 0.653(4) 1 calc PR A 1
H38B H 0.0540 0.4946 0.3029 0.111 Uiso 0.653(4) 1 calc PR A 1
H38C H 0.1343 0.5613 0.3278 0.111 Uiso 0.653(4) 1 calc PR A 1
C29' C 0.077(7) 0.632(8) 0.204(3) 0.045(3) Uani 0.347(4) 1 d PDU A 2
C30' C 0.1396(14) 0.6218(12) 0.1471(8) 0.0501(15) Uani 0.347(4) 1 d PDU A 2
C31' C 0.1979(11) 0.5520(14) 0.1645(8) 0.0533(14) Uani 0.347(4) 1 d PU A 2
C32' C 0.1772(10) 0.5117(10) 0.2229(7) 0.0536(16) Uani 0.347(4) 1 d PU A 2
C33' C 0.1074(16) 0.560(2) 0.2475(10) 0.0486(15) Uani 0.347(4) 1 d PDU A 2
C34' C -0.0245(19) 0.647(3) 0.1930(14) 0.073(3) Uani 0.347(4) 1 d PU A 2
H34D H -0.0519 0.5843 0.1818 0.109 Uiso 0.347(4) 1 calc PR A 2
H34E H -0.0339 0.6929 0.1589 0.109 Uiso 0.347(4) 1 calc PR A 2
H34F H -0.0522 0.6713 0.2312 0.109 Uiso 0.347(4) 1 calc PR A 2
C35' C 0.1291(13) 0.6800(11) 0.0916(7) 0.084(2) Uani 0.347(4) 1 d PU A 2
H35D H 0.1762 0.6634 0.0617 0.126 Uiso 0.347(4) 1 calc PR A 2
H35E H 0.1336 0.7487 0.1026 0.126 Uiso 0.347(4) 1 calc PR A 2
H35F H 0.0703 0.6672 0.0728 0.126 Uiso 0.347(4) 1 calc PR A 2
C36' C 0.2736(11) 0.5164(15) 0.1227(8) 0.112(3) Uani 0.347(4) 1 d PU A 2
H36D H 0.2742 0.5544 0.0840 0.169 Uiso 0.347(4) 1 calc PR A 2
H36E H 0.2642 0.4479 0.1127 0.169 Uiso 0.347(4) 1 calc PR A 2
H36F H 0.3309 0.5242 0.1446 0.169 Uiso 0.347(4) 1 calc PR A 2
C37' C 0.2344(10) 0.4331(9) 0.2539(9) 0.093(2) Uani 0.347(4) 1 d PU A 2
H37D H 0.2089 0.4166 0.2947 0.139 Uiso 0.347(4) 1 calc PR A 2
H37E H 0.2957 0.4571 0.2596 0.139 Uiso 0.347(4) 1 calc PR A 2
H37F H 0.2352 0.3753 0.2273 0.139 Uiso 0.347(4) 1 calc PR A 2
C38' C 0.0658(10) 0.5455(11) 0.3111(7) 0.0739(19) Uani 0.347(4) 1 d PU A 2
H38D H 0.0969 0.4930 0.3332 0.111 Uiso 0.347(4) 1 calc PR A 2
H38E H 0.0024 0.5287 0.3061 0.111 Uiso 0.347(4) 1 calc PR A 2
H38F H 0.0711 0.6056 0.3352 0.111 Uiso 0.347(4) 1 calc PR A 2
Al Al 0.24094(7) 0.26891(7) 0.44184(5) 0.0483(3) Uani 1 1 d . . .
Cl2 Cl 0.20250(8) 0.13688(7) 0.48507(6) 0.0810(4) Uani 1 1 d . . .
Cl3 Cl 0.28100(9) 0.23705(10) 0.34889(5) 0.0880(4) Uani 1 1 d . . .
Cl4 Cl 0.35288(7) 0.33031(9) 0.48924(6) 0.0833(4) Uani 1 1 d . . .
Cl5 Cl 0.13187(8) 0.36715(7) 0.44330(5) 0.0744(3) Uani 1 1 d . . .
C39 C 0.4541(3) 0.4325(4) -0.0340(3) 0.0887(14) Uani 1 1 d . . .
H39 H 0.4221 0.3856 -0.0578 0.106 Uiso 1 1 calc R . .
C40 C 0.4469(3) 0.4339(4) 0.0292(3) 0.0912(15) Uani 1 1 d . . .
H40 H 0.4100 0.3879 0.0498 0.109 Uiso 1 1 calc R . .
C41 C 0.4930(3) 0.5018(4) 0.0632(2) 0.0914(15) Uani 1 1 d . . .
H41 H 0.4878 0.5028 0.1074 0.110 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C29 1.57(8) . ?
B1 C1 1.589(5) . ?
B1 C29' 1.62(16) . ?
B1 Cl1 1.772(3) . ?
N1 C2 1.345(3) . ?
N1 C3 1.386(4) . ?
N1 C5 1.460(4) . ?
N2 C2 1.343(4) . ?
N2 C4 1.382(4) . ?
N2 C17 1.460(3) . ?
C1 C2 1.474(4) . ?
C3 C4 1.337(4) . ?
C5 C10 1.383(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.387(5) . ?
C6 C11 1.516(5) . ?
C7 C8 1.367(6) . ?
C8 C9 1.373(5) . ?
C9 C10 1.401(4) . ?
C10 C14 1.521(4) . ?
C11 C12 1.522(6) . ?
C11 C13 1.523(6) . ?
C14 C16 1.530(5) . ?
C14 C15 1.531(5) . ?
C17 C22 1.389(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.398(5) . ?
C18 C23 1.514(5) . ?
C19 C20 1.368(5) . ?
C20 C21 1.372(5) . ?
C21 C22 1.396(4) . ?
C22 C26 1.509(4) . ?
C23 C24 1.509(7) . ?
C23 C25 1.538(7) . ?
C26 C27 1.526(4) . ?
C26 C28 1.531(4) . ?
C29 C30 1.487(11) . ?
C29 C33 1.504(11) . ?
C29 C34 1.53(6) . ?
C30 C31 1.371(10) . ?
C30 C35 1.523(10) . ?
C31 C32 1.405(9) . ?
C31 C36 1.521(10) . ?
C32 C33 1.369(11) . ?
C32 C37 1.504(9) . ?
C33 C38 1.475(11) . ?
C29' C33' 1.441(10) . ?
C29' C30' 1.542(10) . ?
C29' C34' 1.55(10) . ?
C30' C31' 1.35(2) . ?
C30' C35' 1.44(2) . ?
C31' C32' 1.41(2) . ?
C31' C36' 1.52(2) . ?
C32' C33' 1.34(2) . ?
C32' C37' 1.530(19) . ?
C33' C38' 1.51(2) . ?
Al Cl5 2.1190(15) . ?
Al Cl2 2.1235(14) . ?
Al Cl3 2.1263(14) . ?
Al Cl4 2.1272(15) . ?
C39 C41 1.357(7) 3_665 ?
C39 C40 1.359(7) . ?
C40 C41 1.369(7) . ?
C41 C39 1.357(7) 3_665 ?

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
C29 B1 C1 125.0(10) . . ?
C29 B1 C29' 3.8(12) . . ?
C1 B1 C29' 124.4(18) . . ?
C29 B1 Cl1 119.1(10) . . ?
C1 B1 Cl1 115.8(2) . . ?
C29' B1 Cl1 119.7(18) . . ?
C2 N1 C3 108.8(2) . . ?
C2 N1 C5 126.0(2) . . ?
C3 N1 C5 124.8(2) . . ?
C2 N2 C4 109.1(2) . . ?
C2 N2 C17 124.8(2) . . ?
C4 N2 C17 125.6(2) . . ?
C2 C1 B1 116.4(2) . . ?
N2 C2 N1 107.3(2) . . ?
N2 C2 C1 126.5(2) . . ?
N1 C2 C1 126.2(3) . . ?
C4 C3 N1 107.4(3) . . ?
C3 C4 N2 107.4(3) . . ?
C10 C5 C6 123.4(3) . . ?
C10 C5 N1 118.9(3) . . ?
C6 C5 N1 117.7(3) . . ?
C7 C6 C5 116.8(3) . . ?
C7 C6 C11 119.4(3) . . ?
C5 C6 C11 123.8(3) . . ?
C8 C7 C6 121.1(3) . . ?
C7 C8 C9 121.2(3) . . ?
C8 C9 C10 120.7(3) . . ?
C5 C10 C9 116.9(3) . . ?
C5 C10 C14 124.5(3) . . ?
C9 C10 C14 118.6(3) . . ?
C6 C11 C12 112.8(3) . . ?
C6 C11 C13 110.1(3) . . ?
C12 C11 C13 110.1(3) . . ?
C10 C14 C16 111.8(3) . . ?
C10 C14 C15 110.6(3) . . ?
C16 C14 C15 110.2(3) . . ?
C22 C17 C18 123.9(3) . . ?
C22 C17 N2 119.0(3) . . ?
C18 C17 N2 117.0(3) . . ?
C17 C18 C19 116.3(3) . . ?
C17 C18 C23 123.8(3) . . ?
C19 C18 C23 119.8(3) . . ?
C20 C19 C18 121.4(3) . . ?
C19 C20 C21 120.4(3) . . ?
C20 C21 C22 121.4(3) . . ?
C17 C22 C21 116.5(3) . . ?
C17 C22 C26 123.7(3) . . ?
C21 C22 C26 119.7(3) . . ?
C24 C23 C18 113.0(4) . . ?
C24 C23 C25 112.1(4) . . ?
C18 C23 C25 109.5(4) . . ?
C22 C26 C27 110.0(3) . . ?
C22 C26 C28 112.0(3) . . ?
C27 C26 C28 110.6(3) . . ?
C30 C29 C33 103.1(10) . . ?
C30 C29 C34 118(4) . . ?
C33 C29 C34 116(4) . . ?
C30 C29 B1 84(3) . . ?
C33 C29 B1 108(4) . . ?
C34 C29 B1 122(2) . . ?
C31 C30 C29 107.9(9) . . ?
C31 C30 C35 126.0(7) . . ?
C29 C30 C35 125.3(11) . . ?
C30 C31 C32 110.8(6) . . ?
C30 C31 C36 124.2(8) . . ?
C32 C31 C36 125.0(8) . . ?
C33 C32 C31 109.2(7) . . ?
C33 C32 C37 127.1(9) . . ?
C31 C32 C37 123.7(9) . . ?
C32 C33 C38 128.1(9) . . ?
C32 C33 C29 108.5(9) . . ?
C38 C33 C29 122.6(8) . . ?
C33' C29' C30' 104.9(17) . . ?
C33' C29' C34' 119(7) . . ?
C30' C29' C34' 119(6) . . ?
C33' C29' B1 105(8) . . ?
C30' C29' B1 92(6) . . ?
C34' C29' B1 113(4) . . ?
C31' C30' C35' 133.7(19) . . ?
C31' C30' C29' 103.9(17) . . ?
C35' C30' C29' 122.3(16) . . ?
C30' C31' C32' 112.5(14) . . ?
C30' C31' C36' 123(2) . . ?
C32' C31' C36' 124.2(19) . . ?
C33' C32' C31' 109.2(15) . . ?
C33' C32' C37' 127.7(16) . . ?
C31' C32' C37' 122.8(16) . . ?
C32' C33' C29' 109.3(17) . . ?
C32' C33' C38' 127.8(18) . . ?
C29' C33' C38' 122.9(16) . . ?
Cl5 Al Cl2 109.47(6) . . ?
Cl5 Al Cl3 111.42(7) . . ?
Cl2 Al Cl3 107.94(6) . . ?
Cl5 Al Cl4 109.89(6) . . ?
Cl2 Al Cl4 110.30(7) . . ?
Cl3 Al Cl4 107.78(6) . . ?
C41 C39 C40 119.8(5) 3_665 . ?
C39 C40 C41 119.8(5) . . ?
C39 C41 C40 120.4(5) 3_665 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.061
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
####################################################################### 
# 
# 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_ic17210
_database_code_depnum_ccdc_archive 'CCDC 1429032'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Cp*B-NHO 2AlCl4'
_chemical_name_common            '[3][AlCl4]2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H61 Al2 B Cl8 F4 N2'
_chemical_formula_weight         1114.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   12.3983(4)
_cell_length_b                   20.8463(6)
_cell_length_c                   23.5587(7)
_cell_angle_alpha                71.8270(7)
_cell_angle_beta                 86.9293(8)
_cell_angle_gamma                85.3593(7)
_cell_volume                     5763.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8797
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68005
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         27.50
_reflns_number_total             26408
_reflns_number_gt                15534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
 The distance and isotropic restraints are applied for 3 di-flourbenzene 
 solvents.
;

_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)+(0.1077P)²+5.1139P] 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         26408
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2442
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.006
_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
Al1 Al 0.60662(13) 0.10440(7) 0.64270(6) 0.0557(4) Uani 1 1 d . . .
Cl1 Cl 0.76419(12) 0.10735(8) 0.60178(7) 0.0767(4) Uani 1 1 d . . .
Cl2 Cl 0.61344(13) 0.10513(8) 0.73273(6) 0.0779(4) Uani 1 1 d . . .
Cl3 Cl 0.53590(16) 0.01603(9) 0.63971(8) 0.0967(5) Uani 1 1 d . . .
Cl4 Cl 0.50994(15) 0.19105(9) 0.59514(8) 0.0977(5) Uani 1 1 d . . .
Al2 Al 0.98477(11) 0.12863(7) 0.13867(6) 0.0517(3) Uani 1 1 d . . .
Cl5 Cl 0.83529(10) 0.10690(8) 0.11005(6) 0.0692(4) Uani 1 1 d . . .
Cl6 Cl 1.09534(12) 0.15804(11) 0.06544(7) 0.0998(6) Uani 1 1 d . . .
Cl7 Cl 0.95275(14) 0.20796(9) 0.17684(9) 0.0998(6) Uani 1 1 d . . .
Cl8 Cl 1.04918(15) 0.04149(9) 0.20469(9) 0.1112(7) Uani 1 1 d . . .
Al3 Al 0.04030(10) 0.41998(7) 0.37591(6) 0.0473(3) Uani 1 1 d . . .
Cl9 Cl 0.05503(10) 0.31284(6) 0.39591(5) 0.0575(3) Uani 1 1 d . . .
Cl10 Cl 0.04453(10) 0.46546(6) 0.28129(6) 0.0646(3) Uani 1 1 d . . .
Cl11 Cl -0.10890(10) 0.45034(7) 0.41178(6) 0.0653(3) Uani 1 1 d . . .
Cl12 Cl 0.17188(11) 0.44969(8) 0.41360(7) 0.0774(4) Uani 1 1 d . . .
Al4 Al 0.46392(10) 0.39159(7) 0.86355(6) 0.0479(3) Uani 1 1 d . . .
Cl13 Cl 0.48199(12) 0.28424(6) 0.89680(6) 0.0697(4) Uani 1 1 d . . .
Cl14 Cl 0.46570(10) 0.42233(6) 0.76833(5) 0.0593(3) Uani 1 1 d . . .
Cl15 Cl 0.59381(11) 0.43320(7) 0.89282(6) 0.0683(3) Uani 1 1 d . . .
Cl16 Cl 0.31451(11) 0.42361(8) 0.89716(7) 0.0789(4) Uani 1 1 d . . .
B1 B 0.3717(4) 0.3101(2) 0.2749(2) 0.0389(10) Uani 1 1 d . . .
N1 N 0.5764(2) 0.21860(15) 0.20430(13) 0.0358(7) Uani 1 1 d . . .
N2 N 0.6349(3) 0.22083(15) 0.28833(13) 0.0375(7) Uani 1 1 d . . .
C1 C 0.4846(3) 0.30863(19) 0.24322(17) 0.0394(9) Uani 1 1 d . . .
H1A H 0.4722 0.3300 0.2000 0.047 Uiso 1 1 calc R . .
H1B H 0.5271 0.3400 0.2556 0.047 Uiso 1 1 calc R . .
C2 C 0.5589(3) 0.24761(18) 0.24764(16) 0.0338(8) Uani 1 1 d . . .
C3 C 0.6665(3) 0.1740(2) 0.21717(18) 0.0428(9) Uani 1 1 d . . .
H3 H 0.6972 0.1474 0.1934 0.051 Uiso 1 1 calc R . .
C4 C 0.7030(3) 0.1750(2) 0.26912(18) 0.0452(10) Uani 1 1 d . . .
H4 H 0.7642 0.1492 0.2892 0.054 Uiso 1 1 calc R . .
C5 C 0.5112(3) 0.2327(2) 0.15136(16) 0.0387(9) Uani 1 1 d . . .
C6 C 0.5302(4) 0.2910(2) 0.10392(18) 0.0478(10) Uani 1 1 d . . .
C7 C 0.4629(5) 0.3038(3) 0.0555(2) 0.0674(14) Uani 1 1 d . . .
H7 H 0.4714 0.3431 0.0222 0.081 Uiso 1 1 calc R . .
C8 C 0.3855(5) 0.2614(3) 0.0545(2) 0.0777(17) Uani 1 1 d . . .
H8 H 0.3404 0.2721 0.0210 0.093 Uiso 1 1 calc R . .
C9 C 0.3717(4) 0.2035(3) 0.1013(2) 0.0691(14) Uani 1 1 d . . .
H9 H 0.3179 0.1743 0.0995 0.083 Uiso 1 1 calc R . .
C10 C 0.4362(3) 0.1869(2) 0.15175(19) 0.0480(10) Uani 1 1 d . . .
C11 C 0.6209(4) 0.3354(2) 0.1015(2) 0.0587(12) Uani 1 1 d . . .
H11 H 0.6489 0.3240 0.1427 0.070 Uiso 1 1 calc R . .
C12 C 0.5851(6) 0.4111(3) 0.0807(3) 0.0879(19) Uani 1 1 d . . .
H12A H 0.5620 0.4243 0.0392 0.132 Uiso 1 1 calc R . .
H12B H 0.6459 0.4373 0.0832 0.132 Uiso 1 1 calc R . .
H12C H 0.5247 0.4200 0.1063 0.132 Uiso 1 1 calc R . .
C13 C 0.7132(5) 0.3206(3) 0.0610(3) 0.0773(16) Uani 1 1 d . . .
H13A H 0.7347 0.2720 0.0742 0.116 Uiso 1 1 calc R . .
H13B H 0.7750 0.3461 0.0630 0.116 Uiso 1 1 calc R . .
H13C H 0.6890 0.3340 0.0197 0.116 Uiso 1 1 calc R . .
C14 C 0.4284(4) 0.1197(2) 0.2003(2) 0.0572(12) Uani 1 1 d . . .
H14 H 0.4547 0.1248 0.2380 0.069 Uiso 1 1 calc R . .
C15 C 0.3141(4) 0.0959(3) 0.2129(3) 0.0797(16) Uani 1 1 d . . .
H15A H 0.2652 0.1317 0.2209 0.120 Uiso 1 1 calc R . .
H15B H 0.3139 0.0552 0.2479 0.120 Uiso 1 1 calc R . .
H15C H 0.2896 0.0854 0.1782 0.120 Uiso 1 1 calc R . .
C16 C 0.5025(5) 0.0655(3) 0.1842(3) 0.0761(16) Uani 1 1 d . . .
H16A H 0.4806 0.0612 0.1462 0.114 Uiso 1 1 calc R . .
H16B H 0.4970 0.0221 0.2157 0.114 Uiso 1 1 calc R . .
H16C H 0.5774 0.0784 0.1801 0.114 Uiso 1 1 calc R . .
C17 C 0.6525(3) 0.2405(2) 0.34120(17) 0.0415(9) Uani 1 1 d . . .
C18 C 0.7021(3) 0.3012(2) 0.33148(19) 0.0478(10) Uani 1 1 d . . .
C19 C 0.7185(4) 0.3190(3) 0.3825(2) 0.0609(13) Uani 1 1 d . . .
H19 H 0.7502 0.3602 0.3787 0.073 Uiso 1 1 calc R . .
C20 C 0.6895(4) 0.2776(3) 0.4385(2) 0.0666(14) Uani 1 1 d . . .
H20 H 0.7007 0.2911 0.4726 0.080 Uiso 1 1 calc R . .
C21 C 0.6452(4) 0.2177(3) 0.4459(2) 0.0594(12) Uani 1 1 d . . .
H21 H 0.6283 0.1896 0.4851 0.071 Uiso 1 1 calc R . .
C22 C 0.6241(3) 0.1970(2) 0.39707(17) 0.0452(10) Uani 1 1 d . . .
C23 C 0.7467(4) 0.3427(2) 0.2710(2) 0.0545(11) Uani 1 1 d . . .
H23 H 0.7089 0.3309 0.2395 0.065 Uiso 1 1 calc R . .
C24 C 0.7270(5) 0.4188(3) 0.2597(3) 0.0827(17) Uani 1 1 d . . .
H24A H 0.6497 0.4299 0.2653 0.124 Uiso 1 1 calc R . .
H24B H 0.7504 0.4428 0.2186 0.124 Uiso 1 1 calc R . .
H24C H 0.7683 0.4324 0.2878 0.124 Uiso 1 1 calc R . .
C25 C 0.8678(4) 0.3235(3) 0.2649(3) 0.0720(14) Uani 1 1 d . . .
H25A H 0.9072 0.3353 0.2948 0.108 Uiso 1 1 calc R . .
H25B H 0.8948 0.3483 0.2248 0.108 Uiso 1 1 calc R . .
H25C H 0.8788 0.2748 0.2711 0.108 Uiso 1 1 calc R . .
C26 C 0.5808(4) 0.1282(2) 0.40729(19) 0.0531(11) Uani 1 1 d . . .
H26 H 0.5482 0.1280 0.3694 0.064 Uiso 1 1 calc R . .
C27 C 0.4955(5) 0.1089(3) 0.4575(2) 0.0733(15) Uani 1 1 d . . .
H27A H 0.5301 0.0980 0.4961 0.110 Uiso 1 1 calc R . .
H27B H 0.4603 0.0693 0.4554 0.110 Uiso 1 1 calc R . .
H27C H 0.4413 0.1468 0.4534 0.110 Uiso 1 1 calc R . .
C28 C 0.6745(5) 0.0735(3) 0.4219(3) 0.0735(15) Uani 1 1 d . . .
H28A H 0.7278 0.0826 0.3886 0.110 Uiso 1 1 calc R . .
H28B H 0.6467 0.0291 0.4282 0.110 Uiso 1 1 calc R . .
H28C H 0.7090 0.0740 0.4582 0.110 Uiso 1 1 calc R . .
C29 C 0.2745(3) 0.2677(2) 0.3233(2) 0.0535(11) Uani 1 1 d . . .
C30 C 0.2374(3) 0.2991(3) 0.2645(2) 0.0583(12) Uani 1 1 d . . .
C31 C 0.2613(3) 0.3681(2) 0.2470(2) 0.0536(11) Uani 1 1 d . . .
C32 C 0.3134(3) 0.3794(2) 0.29519(19) 0.0459(10) Uani 1 1 d . . .
C33 C 0.3210(3) 0.3174(2) 0.34238(19) 0.0475(10) Uani 1 1 d . . .
C34 C 0.2694(5) 0.1940(3) 0.3576(3) 0.0840(18) Uani 1 1 d . . .
H34A H 0.3381 0.1769 0.3774 0.126 Uiso 1 1 calc R . .
H34B H 0.2565 0.1688 0.3301 0.126 Uiso 1 1 calc R . .
H34C H 0.2103 0.1883 0.3877 0.126 Uiso 1 1 calc R . .
C35 C 0.1869(5) 0.2656(3) 0.2261(3) 0.093(2) Uani 1 1 d . . .
H35A H 0.1741 0.2188 0.2494 0.139 Uiso 1 1 calc R . .
H35B H 0.2354 0.2659 0.1919 0.139 Uiso 1 1 calc R . .
H35C H 0.1178 0.2902 0.2119 0.139 Uiso 1 1 calc R . .
C36 C 0.2504(5) 0.4170(3) 0.1854(2) 0.0817(17) Uani 1 1 d . . .
H36A H 0.1792 0.4417 0.1821 0.123 Uiso 1 1 calc R . .
H36B H 0.2578 0.3922 0.1561 0.123 Uiso 1 1 calc R . .
H36C H 0.3072 0.4490 0.1776 0.123 Uiso 1 1 calc R . .
C37 C 0.3655(4) 0.4424(2) 0.2915(3) 0.0659(13) Uani 1 1 d . . .
H37A H 0.3878 0.4649 0.2500 0.099 Uiso 1 1 calc R . .
H37B H 0.4291 0.4310 0.3166 0.099 Uiso 1 1 calc R . .
H37C H 0.3138 0.4727 0.3056 0.099 Uiso 1 1 calc R . .
C38 C 0.3785(5) 0.3070(3) 0.3994(2) 0.0676(14) Uani 1 1 d . . .
H38A H 0.3790 0.2592 0.4234 0.101 Uiso 1 1 calc R . .
H38B H 0.3408 0.3349 0.4219 0.101 Uiso 1 1 calc R . .
H38C H 0.4531 0.3201 0.3900 0.101 Uiso 1 1 calc R . .
B2 B 0.1743(4) 0.2706(2) 0.7796(2) 0.0367(9) Uani 1 1 d . . .
N3 N -0.0670(2) 0.18409(15) 0.78557(14) 0.0365(7) Uani 1 1 d . . .
N4 N 0.0099(3) 0.17706(16) 0.70331(14) 0.0385(7) Uani 1 1 d . . .
C39 C 0.0786(3) 0.26541(19) 0.74068(17) 0.0411(9) Uani 1 1 d . . .
H39A H 0.0251 0.3027 0.7426 0.049 Uiso 1 1 calc R . .
H39B H 0.1085 0.2785 0.6991 0.049 Uiso 1 1 calc R . .
C40 C 0.0128(3) 0.20717(18) 0.74573(16) 0.0341(8) Uani 1 1 d . . .
C41 C -0.1214(3) 0.1386(2) 0.76777(19) 0.0430(9) Uani 1 1 d . . .
H41 H -0.1814 0.1147 0.7881 0.052 Uiso 1 1 calc R . .
C42 C -0.0740(3) 0.1345(2) 0.71675(19) 0.0439(9) Uani 1 1 d . . .
H42 H -0.0942 0.1073 0.6939 0.053 Uiso 1 1 calc R . .
C43 C -0.0993(3) 0.2076(2) 0.83629(18) 0.0433(9) Uani 1 1 d . . .
C44 C -0.1649(4) 0.2672(2) 0.8241(2) 0.0521(11) Uani 1 1 d . . .
C45 C -0.1956(4) 0.2892(3) 0.8735(3) 0.0750(16) Uani 1 1 d . . .
H45 H -0.2391 0.3302 0.8678 0.090 Uiso 1 1 calc R . .
C46 C -0.1635(5) 0.2523(4) 0.9300(3) 0.0823(18) Uani 1 1 d . . .
H46 H -0.1841 0.2686 0.9628 0.099 Uiso 1 1 calc R . .
C47 C -0.1029(4) 0.1930(3) 0.9397(2) 0.0722(15) Uani 1 1 d . . .
H47 H -0.0838 0.1679 0.9793 0.087 Uiso 1 1 calc R . .
C48 C -0.0679(4) 0.1679(3) 0.89342(19) 0.0542(11) Uani 1 1 d . . .
C49 C -0.2070(4) 0.3045(2) 0.7623(2) 0.0597(12) Uani 1 1 d . . .
H49 H -0.1562 0.2919 0.7324 0.072 Uiso 1 1 calc R . .
C50 C -0.2113(5) 0.3815(3) 0.7479(3) 0.096(2) Uani 1 1 d . . .
H50A H -0.2605 0.3952 0.7766 0.144 Uiso 1 1 calc R . .
H50B H -0.2376 0.4030 0.7073 0.144 Uiso 1 1 calc R . .
H50C H -0.1387 0.3955 0.7504 0.144 Uiso 1 1 calc R . .
C51 C -0.3191(4) 0.2818(3) 0.7553(3) 0.0710(14) Uani 1 1 d . . .
H51A H -0.3145 0.2327 0.7628 0.106 Uiso 1 1 calc R . .
H51B H -0.3435 0.3046 0.7146 0.106 Uiso 1 1 calc R . .
H51C H -0.3707 0.2936 0.7840 0.106 Uiso 1 1 calc R . .
C52 C -0.0040(5) 0.0991(3) 0.9091(2) 0.0738(16) Uani 1 1 d . . .
H52 H 0.0332 0.0977 0.9462 0.089 Uiso 1 1 calc R . .
C53 C 0.0858(5) 0.0886(3) 0.8703(3) 0.0795(16) Uani 1 1 d . . .
H53A H 0.1347 0.0510 0.8927 0.119 Uiso 1 1 calc R . .
H53B H 0.1251 0.1298 0.8557 0.119 Uiso 1 1 calc R . .
H53C H 0.0581 0.0779 0.8364 0.119 Uiso 1 1 calc R . .
C54 C -0.0782(5) 0.0418(3) 0.9318(3) 0.0883(18) Uani 1 1 d . . .
H54A H -0.1234 0.0407 0.8993 0.132 Uiso 1 1 calc R . .
H54B H -0.1246 0.0488 0.9647 0.132 Uiso 1 1 calc R . .
H54C H -0.0348 -0.0012 0.9462 0.132 Uiso 1 1 calc R . .
C55 C 0.0819(3) 0.1875(2) 0.65116(17) 0.0454(10) Uani 1 1 d . . .
C56 C 0.0650(4) 0.2463(2) 0.60326(19) 0.0555(11) Uani 1 1 d . . .
C57 C 0.1394(5) 0.2542(3) 0.5548(2) 0.0804(17) Uani 1 1 d . . .
H57 H 0.1325 0.2933 0.5209 0.097 Uiso 1 1 calc R . .
C58 C 0.2227(6) 0.2053(4) 0.5561(3) 0.096(2) Uani 1 1 d . . .
H58 H 0.2734 0.2123 0.5235 0.116 Uiso 1 1 calc R . .
C59 C 0.2335(5) 0.1477(3) 0.6031(2) 0.0759(16) Uani 1 1 d . . .
H59 H 0.2899 0.1144 0.6018 0.091 Uiso 1 1 calc R . .
C60 C 0.1643(4) 0.1366(3) 0.6526(2) 0.0541(11) Uani 1 1 d . . .
C61 C -0.0297(4) 0.2973(2) 0.6005(2) 0.0609(13) Uani 1 1 d . . .
H61 H -0.0631 0.2879 0.6416 0.073 Uiso 1 1 calc R . .
C62 C 0.0039(6) 0.3703(3) 0.5802(3) 0.0896(19) Uani 1 1 d . . .
H62A H 0.0592 0.3749 0.6066 0.134 Uiso 1 1 calc R . .
H62B H -0.0594 0.4011 0.5820 0.134 Uiso 1 1 calc R . .
H62C H 0.0333 0.3816 0.5391 0.134 Uiso 1 1 calc R . .
C63 C -0.1153(5) 0.2900(3) 0.5595(3) 0.0767(16) Uani 1 1 d . . .
H63A H -0.0846 0.2990 0.5188 0.115 Uiso 1 1 calc R . .
H63B H -0.1771 0.3225 0.5596 0.115 Uiso 1 1 calc R . .
H63C H -0.1395 0.2439 0.5737 0.115 Uiso 1 1 calc R . .
C64 C 0.1785(4) 0.0733(2) 0.7047(2) 0.0559(11) Uani 1 1 d . . .
H64 H 0.1117 0.0703 0.7309 0.067 Uiso 1 1 calc R . .
C65 C 0.2731(6) 0.0784(4) 0.7409(3) 0.123(3) Uani 1 1 d . . .
H65A H 0.2823 0.0369 0.7748 0.185 Uiso 1 1 calc R . .
H65B H 0.2589 0.1173 0.7557 0.185 Uiso 1 1 calc R . .
H65C H 0.3391 0.0841 0.7155 0.185 Uiso 1 1 calc R . .
C66 C 0.1934(9) 0.0095(3) 0.6877(4) 0.139(4) Uani 1 1 d . . .
H66A H 0.2647 0.0073 0.6679 0.209 Uiso 1 1 calc R . .
H66B H 0.1369 0.0091 0.6603 0.209 Uiso 1 1 calc R . .
H66C H 0.1886 -0.0297 0.7237 0.209 Uiso 1 1 calc R . .
C67 C 0.2979(3) 0.2393(2) 0.81311(18) 0.0432(9) Uani 1 1 d . . .
C68 C 0.2217(4) 0.2655(3) 0.8490(2) 0.0536(11) Uani 1 1 d . . .
C69 C 0.1841(4) 0.3321(3) 0.8148(2) 0.0580(13) Uani 1 1 d . . .
C70 C 0.2375(4) 0.3467(2) 0.7592(2) 0.0571(12) Uani 1 1 d . . .
C71 C 0.3071(3) 0.2902(2) 0.75695(19) 0.0488(10) Uani 1 1 d . . .
C72 C 0.3587(4) 0.1710(2) 0.8312(3) 0.0697(14) Uani 1 1 d . . .
H72A H 0.4134 0.1700 0.8600 0.105 Uiso 1 1 calc R . .
H72B H 0.3942 0.1625 0.7958 0.105 Uiso 1 1 calc R . .
H72C H 0.3081 0.1360 0.8495 0.105 Uiso 1 1 calc R . .
C73 C 0.1861(5) 0.2294(4) 0.9122(2) 0.089(2) Uani 1 1 d . . .
H73A H 0.2043 0.1807 0.9211 0.133 Uiso 1 1 calc R . .
H73B H 0.1077 0.2376 0.9168 0.133 Uiso 1 1 calc R . .
H73C H 0.2231 0.2464 0.9397 0.133 Uiso 1 1 calc R . .
C74 C 0.0919(5) 0.3737(4) 0.8336(4) 0.103(3) Uani 1 1 d . . .
H74A H 0.1145 0.3884 0.8665 0.155 Uiso 1 1 calc R . .
H74B H 0.0295 0.3462 0.8468 0.155 Uiso 1 1 calc R . .
H74C H 0.0720 0.4134 0.7996 0.155 Uiso 1 1 calc R . .
C75 C 0.2120(5) 0.4085(3) 0.7062(3) 0.094(2) Uani 1 1 d . . .
H75A H 0.1363 0.4250 0.7095 0.141 Uiso 1 1 calc R . .
H75B H 0.2236 0.3965 0.6692 0.141 Uiso 1 1 calc R . .
H75C H 0.2595 0.4441 0.7057 0.141 Uiso 1 1 calc R . .
C76 C 0.3687(4) 0.2833(4) 0.7031(2) 0.0850(18) Uani 1 1 d . . .
H76A H 0.3229 0.3006 0.6682 0.128 Uiso 1 1 calc R . .
H76B H 0.3907 0.2355 0.7090 0.128 Uiso 1 1 calc R . .
H76C H 0.4332 0.3092 0.6965 0.128 Uiso 1 1 calc R . .
F1 F 0.3528(5) 1.0115(4) -0.0782(3) 0.190(3) Uani 1 1 d U . .
F2 F 0.3410(6) 1.0813(3) -0.0100(5) 0.235(3) Uani 1 1 d U . .
C77 C 0.3595(5) 0.9769(4) -0.0201(3) 0.090(2) Uani 1 1 d DU . .
C78 C 0.3527(6) 1.0147(4) 0.0174(5) 0.110(2) Uani 1 1 d DU . .
C79 C 0.3578(7) 0.9871(6) 0.0778(5) 0.136(3) Uani 1 1 d DU . .
H79 H 0.3526 1.0142 0.1037 0.163 Uiso 1 1 calc R . .
C80 C 0.3707(6) 0.9193(6) 0.0986(3) 0.127(3) Uani 1 1 d DU . .
H80 H 0.3775 0.8983 0.1404 0.153 Uiso 1 1 calc R . .
C81 C 0.3743(6) 0.8792(4) 0.0623(4) 0.119(3) Uani 1 1 d DU . .
H81 H 0.3802 0.8314 0.0792 0.143 Uiso 1 1 calc R . .
C82 C 0.3694(6) 0.9078(4) 0.0017(4) 0.109(2) Uani 1 1 d DU . .
H82 H 0.3728 0.8808 -0.0242 0.131 Uiso 1 1 calc R . .
F3 F 0.0590(7) 0.5647(3) 0.0756(3) 0.195(3) Uani 1 1 d . . .
F4 F -0.0804(6) 0.4763(5) 0.1191(3) 0.251(5) Uani 1 1 d . . .
C83 C 0.0743(9) 0.5025(4) 0.0683(4) 0.115(3) Uani 1 1 d D . .
C84 C -0.0001(6) 0.4569(5) 0.0919(3) 0.109(3) Uani 1 1 d D . .
C85 C 0.0099(9) 0.3937(5) 0.0878(4) 0.134(4) Uani 1 1 d D . .
H85 H -0.0423 0.3618 0.1053 0.161 Uiso 1 1 calc R . .
C86 C 0.0991(12) 0.3781(6) 0.0570(5) 0.193(9) Uani 1 1 d D . .
H86 H 0.1112 0.3343 0.0526 0.232 Uiso 1 1 calc R . .
C87 C 0.1722(10) 0.4272(7) 0.0322(4) 0.184(8) Uani 1 1 d D . .
H87 H 0.2315 0.4157 0.0092 0.220 Uiso 1 1 calc R . .
C88 C 0.1662(9) 0.4914(6) 0.0380(4) 0.151(4) Uani 1 1 d D . .
H88 H 0.2193 0.5234 0.0228 0.181 Uiso 1 1 calc R . .
F5 F 0.5013(7) 0.5295(4) 0.6034(3) 0.210(3) Uani 1 1 d U . .
F6 F 0.6332(5) 0.4282(4) 0.6137(3) 0.223(3) Uani 1 1 d U . .
C89 C 0.4716(7) 0.4797(4) 0.5833(3) 0.100(2) Uani 1 1 d DU . .
C90 C 0.5418(6) 0.4270(5) 0.5884(3) 0.102(2) Uani 1 1 d DU . .
C91 C 0.5195(7) 0.3760(4) 0.5682(4) 0.116(3) Uani 1 1 d DU . .
H91 H 0.5710 0.3388 0.5713 0.139 Uiso 1 1 calc R . .
C92 C 0.4224(9) 0.3783(5) 0.5432(4) 0.130(3) Uani 1 1 d DU . .
H92 H 0.4040 0.3427 0.5292 0.156 Uiso 1 1 calc R . .
C93 C 0.3516(7) 0.4338(5) 0.5387(3) 0.128(3) Uani 1 1 d DU . .
H93 H 0.2837 0.4364 0.5210 0.154 Uiso 1 1 calc R . .
C94 C 0.3760(7) 0.4849(5) 0.5589(4) 0.123(3) Uani 1 1 d DU . .
H94 H 0.3266 0.5231 0.5557 0.148 Uiso 1 1 calc R . .
F7 F -0.0819(7) 0.1455(5) 0.3565(4) 0.269(4) Uani 1 1 d U . .
F8 F 0.0668(11) 0.0617(7) 0.3564(6) 0.300(5) Uani 1 1 d U . .
C95 C -0.0244(7) 0.1267(5) 0.4023(5) 0.132(3) Uani 1 1 d U . .
C96 C 0.0647(11) 0.0699(6) 0.4007(5) 0.145(4) Uani 1 1 d U . .
C97 C 0.1272(7) 0.0452(4) 0.4454(4) 0.104(2) Uani 1 1 d U . .
H97 H 0.1857 0.0135 0.4435 0.125 Uiso 1 1 calc R . .
C98 C 0.1085(7) 0.0654(4) 0.4969(5) 0.121(3) Uani 1 1 d U . .
H98 H 0.1503 0.0454 0.5314 0.145 Uiso 1 1 calc R . .
C99 C 0.0270(9) 0.1155(6) 0.4957(5) 0.147(4) Uani 1 1 d U . .
H99 H 0.0165 0.1312 0.5295 0.176 Uiso 1 1 calc R . .
C100 C -0.0339(9) 0.1414(5) 0.4520(6) 0.136(3) Uani 1 1 d U . .
H100 H -0.0903 0.1736 0.4557 0.163 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
Al1 Cl4 2.118(2) . ?
Al1 Cl3 2.125(2) . ?
Al1 Cl1 2.129(2) . ?
Al1 Cl2 2.1320(19) . ?
Al2 Cl6 2.111(2) . ?
Al2 Cl7 2.118(2) . ?
Al2 Cl8 2.120(2) . ?
Al2 Cl5 2.1342(18) . ?
Al3 Cl12 2.1203(18) . ?
Al3 Cl11 2.1245(17) . ?
Al3 Cl9 2.1285(17) . ?
Al3 Cl10 2.1325(18) . ?
Al4 Cl16 2.1158(18) . ?
Al4 Cl13 2.1252(18) . ?
Al4 Cl15 2.1305(18) . ?
Al4 Cl14 2.1317(18) . ?
B1 C1 1.553(6) . ?
B1 C29 1.713(6) . ?
B1 C33 1.725(6) . ?
B1 C30 1.741(6) . ?
B1 C32 1.750(6) . ?
B1 C31 1.761(6) . ?
N1 C2 1.340(5) . ?
N1 C3 1.377(5) . ?
N1 C5 1.461(5) . ?
N2 C2 1.340(4) . ?
N2 C4 1.389(5) . ?
N2 C17 1.459(5) . ?
C1 C2 1.488(5) . ?
C3 C4 1.334(5) . ?
C5 C10 1.384(6) . ?
C5 C6 1.397(6) . ?
C6 C7 1.395(6) . ?
C6 C11 1.501(7) . ?
C7 C8 1.361(8) . ?
C8 C9 1.373(8) . ?
C9 C10 1.405(6) . ?
C10 C14 1.514(6) . ?
C11 C13 1.524(7) . ?
C11 C12 1.535(7) . ?
C14 C15 1.523(7) . ?
C14 C16 1.527(7) . ?
C17 C22 1.391(6) . ?
C17 C18 1.400(6) . ?
C18 C19 1.394(6) . ?
C18 C23 1.520(7) . ?
C19 C20 1.380(7) . ?
C20 C21 1.362(7) . ?
C21 C22 1.392(6) . ?
C22 C26 1.516(6) . ?
C23 C24 1.524(7) . ?
C23 C25 1.533(7) . ?
C26 C27 1.523(7) . ?
C26 C28 1.534(7) . ?
C29 C30 1.420(7) . ?
C29 C33 1.421(6) . ?
C29 C34 1.501(7) . ?
C30 C31 1.419(7) . ?
C30 C35 1.490(7) . ?
C31 C32 1.426(6) . ?
C31 C36 1.496(7) . ?
C32 C33 1.418(6) . ?
C32 C37 1.485(6) . ?
C33 C38 1.501(6) . ?
B2 C39 1.568(6) . ?
B2 C68 1.736(6) . ?
B2 C71 1.744(6) . ?
B2 C69 1.745(6) . ?
B2 C67 1.745(6) . ?
B2 C70 1.746(6) . ?
N3 C40 1.338(5) . ?
N3 C41 1.382(5) . ?
N3 C43 1.453(5) . ?
N4 C40 1.339(5) . ?
N4 C42 1.382(5) . ?
N4 C55 1.449(5) . ?
C39 C40 1.488(5) . ?
C41 C42 1.334(6) . ?
C43 C44 1.388(6) . ?
C43 C48 1.399(6) . ?
C44 C45 1.402(7) . ?
C44 C49 1.519(7) . ?
C45 C46 1.375(8) . ?
C46 C47 1.356(8) . ?
C47 C48 1.384(7) . ?
C48 C52 1.530(7) . ?
C49 C50 1.531(7) . ?
C49 C51 1.537(7) . ?
C52 C53 1.448(8) . ?
C52 C54 1.513(8) . ?
C55 C56 1.393(6) . ?
C55 C60 1.407(6) . ?
C56 C57 1.406(7) . ?
C56 C61 1.509(7) . ?
C57 C58 1.384(9) . ?
C58 C59 1.358(9) . ?
C59 C60 1.380(7) . ?
C60 C64 1.501(7) . ?
C61 C63 1.519(7) . ?
C61 C62 1.532(8) . ?
C64 C66 1.500(8) . ?
C64 C65 1.515(8) . ?
C67 C71 1.420(6) . ?
C67 C68 1.423(6) . ?
C67 C72 1.503(6) . ?
C68 C69 1.425(7) . ?
C68 C73 1.504(7) . ?
C69 C70 1.392(7) . ?
C69 C74 1.509(7) . ?
C70 C71 1.416(6) . ?
C70 C75 1.513(7) . ?
C71 C76 1.486(7) . ?
F1 C77 1.338(7) . ?
F2 C78 1.336(9) . ?
C77 C78 1.349(8) . ?
C77 C82 1.367(7) . ?
C78 C79 1.362(8) . ?
C79 C80 1.343(8) . ?
C80 C81 1.365(8) . ?
C81 C82 1.367(8) . ?
F3 C83 1.357(9) . ?
F4 C84 1.263(9) . ?
C83 C84 1.350(8) . ?
C83 C88 1.355(8) . ?
C84 C85 1.346(8) . ?
C85 C86 1.362(9) . ?
C86 C87 1.389(9) . ?
C87 C88 1.382(9) . ?
F5 C89 1.349(8) . ?
F6 C90 1.315(8) . ?
C89 C90 1.325(8) . ?
C89 C94 1.327(8) . ?
C90 C91 1.344(8) . ?
C91 C92 1.360(8) . ?
C92 C93 1.374(8) . ?
C93 C94 1.355(8) . ?
F7 C95 1.266(10) . ?
F8 C96 1.109(13) . ?
C95 C100 1.296(14) . ?
C95 C96 1.559(16) . ?
C96 C97 1.288(13) . ?
C97 C98 1.406(11) . ?
C98 C99 1.389(13) . ?
C99 C100 1.263(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
Cl4 Al1 Cl3 109.27(10) . . ?
Cl4 Al1 Cl1 109.31(9) . . ?
Cl3 Al1 Cl1 108.87(9) . . ?
Cl4 Al1 Cl2 107.95(9) . . ?
Cl3 Al1 Cl2 110.46(9) . . ?
Cl1 Al1 Cl2 110.95(9) . . ?
Cl6 Al2 Cl7 110.06(10) . . ?
Cl6 Al2 Cl8 110.26(10) . . ?
Cl7 Al2 Cl8 108.98(11) . . ?
Cl6 Al2 Cl5 110.27(8) . . ?
Cl7 Al2 Cl5 108.08(8) . . ?
Cl8 Al2 Cl5 109.15(9) . . ?
Cl12 Al3 Cl11 110.26(8) . . ?
Cl12 Al3 Cl9 108.47(8) . . ?
Cl11 Al3 Cl9 109.96(8) . . ?
Cl12 Al3 Cl10 109.90(8) . . ?
Cl11 Al3 Cl10 109.16(7) . . ?
Cl9 Al3 Cl10 109.06(8) . . ?
Cl16 Al4 Cl13 108.12(8) . . ?
Cl16 Al4 Cl15 110.02(8) . . ?
Cl13 Al4 Cl15 109.48(8) . . ?
Cl16 Al4 Cl14 110.37(8) . . ?
Cl13 Al4 Cl14 109.10(8) . . ?
Cl15 Al4 Cl14 109.72(8) . . ?
C1 B1 C29 149.0(4) . . ?
C1 B1 C33 137.0(4) . . ?
C29 B1 C33 48.8(3) . . ?
C1 B1 C30 139.6(4) . . ?
C29 B1 C30 48.5(3) . . ?
C33 B1 C30 83.2(3) . . ?
C1 B1 C32 124.1(3) . . ?
C29 B1 C32 83.1(3) . . ?
C33 B1 C32 48.2(2) . . ?
C30 B1 C32 82.5(3) . . ?
C1 B1 C31 125.6(4) . . ?
C29 B1 C31 82.7(3) . . ?
C33 B1 C31 82.5(3) . . ?
C30 B1 C31 47.8(3) . . ?
C32 B1 C31 47.9(2) . . ?
C2 N1 C3 109.1(3) . . ?
C2 N1 C5 125.4(3) . . ?
C3 N1 C5 125.4(3) . . ?
C2 N2 C4 108.7(3) . . ?
C2 N2 C17 126.8(3) . . ?
C4 N2 C17 124.1(3) . . ?
C2 C1 B1 126.4(3) . . ?
N2 C2 N1 107.4(3) . . ?
N2 C2 C1 126.7(3) . . ?
N1 C2 C1 124.6(3) . . ?
C4 C3 N1 107.5(3) . . ?
C3 C4 N2 107.2(3) . . ?
C10 C5 C6 124.9(4) . . ?
C10 C5 N1 117.5(3) . . ?
C6 C5 N1 117.6(3) . . ?
C7 C6 C5 115.4(4) . . ?
C7 C6 C11 120.6(4) . . ?
C5 C6 C11 123.9(4) . . ?
C8 C7 C6 121.9(5) . . ?
C7 C8 C9 120.9(5) . . ?
C8 C9 C10 120.8(5) . . ?
C5 C10 C9 116.0(4) . . ?
C5 C10 C14 123.3(4) . . ?
C9 C10 C14 120.5(4) . . ?
C6 C11 C13 110.0(4) . . ?
C6 C11 C12 113.0(5) . . ?
C13 C11 C12 110.0(4) . . ?
C10 C14 C15 114.2(4) . . ?
C10 C14 C16 109.8(4) . . ?
C15 C14 C16 109.1(4) . . ?
C22 C17 C18 124.9(4) . . ?
C22 C17 N2 118.6(4) . . ?
C18 C17 N2 116.5(4) . . ?
C19 C18 C17 115.6(4) . . ?
C19 C18 C23 120.3(4) . . ?
C17 C18 C23 123.8(4) . . ?
C20 C19 C18 120.9(5) . . ?
C21 C20 C19 121.3(4) . . ?
C20 C21 C22 121.2(5) . . ?
C17 C22 C21 115.9(4) . . ?
C17 C22 C26 124.3(4) . . ?
C21 C22 C26 119.6(4) . . ?
C18 C23 C24 113.0(4) . . ?
C18 C23 C25 110.0(4) . . ?
C24 C23 C25 110.5(4) . . ?
C22 C26 C27 114.7(4) . . ?
C22 C26 C28 109.4(4) . . ?
C27 C26 C28 107.7(4) . . ?
C30 C29 C33 108.2(4) . . ?
C30 C29 C34 125.2(5) . . ?
C33 C29 C34 126.6(5) . . ?
C30 C29 B1 66.8(3) . . ?
C33 C29 B1 66.0(3) . . ?
C34 C29 B1 131.0(4) . . ?
C31 C30 C29 107.9(4) . . ?
C31 C30 C35 125.3(5) . . ?
C29 C30 C35 126.7(5) . . ?
C31 C30 B1 66.8(3) . . ?
C29 C30 B1 64.7(3) . . ?
C35 C30 B1 132.1(4) . . ?
C30 C31 C32 108.1(4) . . ?
C30 C31 C36 125.4(5) . . ?
C32 C31 C36 125.8(5) . . ?
C30 C31 B1 65.4(3) . . ?
C32 C31 B1 65.7(3) . . ?
C36 C31 B1 127.4(4) . . ?
C33 C32 C31 107.8(4) . . ?
C33 C32 C37 126.8(4) . . ?
C31 C32 C37 124.7(4) . . ?
C33 C32 B1 65.0(3) . . ?
C31 C32 B1 66.4(3) . . ?
C37 C32 B1 127.0(4) . . ?
C32 C33 C29 108.0(4) . . ?
C32 C33 C38 124.2(4) . . ?
C29 C33 C38 127.5(4) . . ?
C32 C33 B1 66.9(3) . . ?
C29 C33 B1 65.1(3) . . ?
C38 C33 B1 129.4(4) . . ?
C39 B2 C68 149.2(4) . . ?
C39 B2 C71 128.6(3) . . ?
C68 B2 C71 82.2(3) . . ?
C39 B2 C69 126.4(3) . . ?
C68 B2 C69 48.3(3) . . ?
C71 B2 C69 82.1(3) . . ?
C39 B2 C67 150.7(3) . . ?
C68 B2 C67 48.2(2) . . ?
C71 B2 C67 48.1(2) . . ?
C69 B2 C67 82.9(3) . . ?
C39 B2 C70 117.5(3) . . ?
C68 B2 C70 81.4(3) . . ?
C71 B2 C70 47.9(2) . . ?
C69 B2 C70 47.0(3) . . ?
C67 B2 C70 82.0(3) . . ?
C40 N3 C41 109.1(3) . . ?
C40 N3 C43 125.9(3) . . ?
C41 N3 C43 124.7(3) . . ?
C40 N4 C42 109.1(3) . . ?
C40 N4 C55 126.0(3) . . ?
C42 N4 C55 125.0(3) . . ?
C40 C39 B2 129.7(3) . . ?
N3 C40 N4 107.2(3) . . ?
N3 C40 C39 127.5(3) . . ?
N4 C40 C39 124.1(3) . . ?
C42 C41 N3 107.3(3) . . ?
C41 C42 N4 107.3(3) . . ?
C44 C43 C48 124.7(4) . . ?
C44 C43 N3 116.3(4) . . ?
C48 C43 N3 118.9(4) . . ?
C43 C44 C45 115.6(5) . . ?
C43 C44 C49 122.7(4) . . ?
C45 C44 C49 121.5(4) . . ?
C46 C45 C44 121.0(5) . . ?
C47 C46 C45 120.8(5) . . ?
C46 C47 C48 122.0(5) . . ?
C47 C48 C43 115.7(5) . . ?
C47 C48 C52 118.1(5) . . ?
C43 C48 C52 126.1(4) . . ?
C44 C49 C50 112.8(5) . . ?
C44 C49 C51 110.5(4) . . ?
C50 C49 C51 110.2(4) . . ?
C53 C52 C54 116.0(6) . . ?
C53 C52 C48 119.3(4) . . ?
C54 C52 C48 111.3(5) . . ?
C56 C55 C60 124.4(4) . . ?
C56 C55 N4 118.6(4) . . ?
C60 C55 N4 117.0(4) . . ?
C55 C56 C57 115.7(5) . . ?
C55 C56 C61 123.5(4) . . ?
C57 C56 C61 120.7(4) . . ?
C58 C57 C56 120.5(5) . . ?
C59 C58 C57 121.5(5) . . ?
C58 C59 C60 121.3(5) . . ?
C59 C60 C55 116.4(5) . . ?
C59 C60 C64 120.8(4) . . ?
C55 C60 C64 122.8(4) . . ?
C56 C61 C63 110.9(4) . . ?
C56 C61 C62 112.7(5) . . ?
C63 C61 C62 109.5(4) . . ?
C60 C64 C66 114.2(5) . . ?
C60 C64 C65 109.6(5) . . ?
C66 C64 C65 109.9(6) . . ?
C71 C67 C68 107.1(4) . . ?
C71 C67 C72 126.1(4) . . ?
C68 C67 C72 126.7(4) . . ?
C71 C67 B2 65.9(3) . . ?
C68 C67 B2 65.5(3) . . ?
C72 C67 B2 134.4(4) . . ?
C67 C68 C69 108.4(4) . . ?
C67 C68 C73 126.1(5) . . ?
C69 C68 C73 125.5(5) . . ?
C67 C68 B2 66.2(3) . . ?
C69 C68 B2 66.2(3) . . ?
C73 C68 B2 133.5(4) . . ?
C70 C69 C68 107.4(4) . . ?
C70 C69 C74 127.2(5) . . ?
C68 C69 C74 124.9(6) . . ?
C70 C69 B2 66.5(3) . . ?
C68 C69 B2 65.5(3) . . ?
C74 C69 B2 126.9(4) . . ?
C69 C70 C71 109.3(4) . . ?
C69 C70 C75 125.1(5) . . ?
C71 C70 C75 124.9(5) . . ?
C69 C70 B2 66.4(3) . . ?
C71 C70 B2 66.0(3) . . ?
C75 C70 B2 126.8(4) . . ?
C70 C71 C67 107.7(4) . . ?
C70 C71 C76 125.5(5) . . ?
C67 C71 C76 126.5(5) . . ?
C70 C71 B2 66.1(3) . . ?
C67 C71 B2 66.0(3) . . ?
C76 C71 B2 128.5(4) . . ?
C78 C77 C82 120.7(7) . . ?
C78 C77 F1 115.5(8) . . ?
C82 C77 F1 123.8(8) . . ?
C77 C78 C79 122.7(7) . . ?
C77 C78 F2 114.3(9) . . ?
C79 C78 F2 123.1(10) . . ?
C78 C79 C80 116.1(8) . . ?
C79 C80 C81 122.9(8) . . ?
C82 C81 C80 120.2(7) . . ?
C77 C82 C81 117.4(7) . . ?
C84 C83 C88 125.3(9) . . ?
C84 C83 F3 118.9(10) . . ?
C88 C83 F3 115.8(11) . . ?
F4 C84 C85 120.9(12) . . ?
F4 C84 C83 116.3(11) . . ?
C85 C84 C83 122.7(8) . . ?
C84 C85 C86 116.2(9) . . ?
C85 C86 C87 119.0(11) . . ?
C88 C87 C86 125.8(11) . . ?
C83 C88 C87 110.7(10) . . ?
C90 C89 C94 122.3(8) . . ?
C90 C89 F5 117.5(9) . . ?
C94 C89 F5 120.2(10) . . ?
F6 C90 C89 115.9(9) . . ?
F6 C90 C91 123.0(10) . . ?
C89 C90 C91 121.2(7) . . ?
C90 C91 C92 119.2(8) . . ?
C91 C92 C93 118.1(8) . . ?
C94 C93 C92 121.8(8) . . ?
C89 C94 C93 117.5(8) . . ?
F7 C95 C100 131.1(13) . . ?
F7 C95 C96 113.2(13) . . ?
C100 C95 C96 115.3(9) . . ?
F8 C96 C97 130.8(17) . . ?
F8 C96 C95 109.5(15) . . ?
C97 C96 C95 119.4(10) . . ?
C96 C97 C98 119.7(10) . . ?
C99 C98 C97 117.9(10) . . ?
C100 C99 C98 123.4(13) . . ?
C99 C100 C95 124.1(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.074
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: C6H4F2'
