# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_nkjk19





_database_code_depnum_ccdc_archive 'CCDC 977138'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

(1S)-[1,1'-Binaphthalene]-2,2'-diamine,N2,N2'-bis([tris-(dimethylamino)phosphazenyl]bis(dimethylamino)phosphoranylidene)
;
_chemical_name_common            'Binaph-P2-NMe2 (3)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C40 H72 N14 P4'

_chemical_formula_sum            
'C40 H72 N14 P4'

_chemical_formula_weight         873.00



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'
P P 0.1023 0.0942 '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'

_symmetry_space_group_name_Hall  'P 1'


loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'



_cell_length_a                   10.5097(10)
_cell_length_b                   13.3588(14)
_cell_length_c                   16.9068(17)
_cell_angle_alpha                87.901(4)
_cell_angle_beta                 89.867(4)
_cell_angle_gamma                82.976(4)
_cell_volume                     2354.3(4)

_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    0

_cell_measurement_theta_min      2.6019

_cell_measurement_theta_max      27.0861



_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.318

_exptl_crystal_size_mid          0.223

_exptl_crystal_size_min          0.16

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.231

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             940

_exptl_absorpt_coefficient_mu    0.206

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.5234

_exptl_absorpt_correction_T_max  0.7455

_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71069

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'

_diffrn_measurement_method       'rotation method'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            15745

_diffrn_reflns_av_R_equivalents  0.0492

_diffrn_reflns_av_sigmaI/netI    0.0894

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         2.29

_diffrn_reflns_theta_max         25.00

_reflns_number_total             11795

_reflns_number_gt                10327

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'Bruker Instrument Service v3.0.26'

_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'

_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'

_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    
;
K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
;

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_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 > 2σ(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)+(0.0560P)²+7.9934P] 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   -0.13(12)

_refine_ls_number_reflns         11795

_refine_ls_number_parameters     1074

_refine_ls_number_restraints     46

_refine_ls_R_factor_all          0.0801

_refine_ls_R_factor_gt           0.0667

_refine_ls_wR_factor_ref         0.1754

_refine_ls_wR_factor_gt          0.1647

_refine_ls_goodness_of_fit_ref   1.080

_refine_ls_restrained_S_all      1.079

_refine_ls_shift/su_max          0.004

_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




































































































































































































































































C1 C 0.4174(7) 0.6155(5) 0.2075(5) 0.0126(15) Uani 1 1 d U . .
C2 C 0.4622(7) 0.6484(5) 0.1360(5) 0.0152(17) Uani 1 1 d . . .
C3 C 0.5992(7) 0.6316(6) 0.1231(5) 0.0164(17) Uani 1 1 d . . .
H42 H 0.6317 0.6511 0.0745 0.020 Uiso 1 1 calc R . .
C4 C 0.6812(7) 0.5885(6) 0.1793(5) 0.0171(17) Uani 1 1 d . . .
H65 H 0.7684 0.5788 0.1683 0.021 Uiso 1 1 calc R . .
C4A C 0.6377(7) 0.5577(6) 0.2551(5) 0.0158(16) Uani 1 1 d U . .
C5 C 0.7200(7) 0.5160(5) 0.3152(5) 0.0144(16) Uani 1 1 d . . .
H48 H 0.8079 0.5090 0.3062 0.017 Uiso 1 1 calc R . .
C6 C 0.6760(7) 0.4849(6) 0.3871(5) 0.0163(17) Uani 1 1 d . . .
H60 H 0.7328 0.4581 0.4267 0.020 Uiso 1 1 calc R . .
C7 C 0.5410(8) 0.4946(6) 0.3999(5) 0.0198(18) Uani 1 1 d . . .
H70 H 0.5089 0.4723 0.4478 0.024 Uiso 1 1 calc R . .
C8 C 0.4596(7) 0.5359(6) 0.3427(4) 0.0138(15) Uani 1 1 d U . .
H69 H 0.3720 0.5422 0.3528 0.017 Uiso 1 1 calc R . .
C8A C 0.5013(7) 0.5703(5) 0.2679(4) 0.0128(14) Uani 1 1 d U . .
C9 C 0.4759(9) 0.5784(6) -0.0648(5) 0.026(2) Uani 1 1 d . . .
H101 H 0.4185 0.5586 -0.1038 0.039 Uiso 1 1 calc R . .
H102 H 0.4501 0.5567 -0.0131 0.039 Uiso 1 1 calc R . .
H10N H 0.5615 0.5478 -0.0752 0.039 Uiso 1 1 calc R . .
C10 C 0.4813(8) 0.7316(7) -0.1464(5) 0.0251(19) Uani 1 1 d . . .
H75A H 0.5631 0.7081 -0.1687 0.038 Uiso 1 1 calc R . .
H75B H 0.4724 0.8038 -0.1440 0.038 Uiso 1 1 calc R . .
H75C H 0.4143 0.7121 -0.1788 0.038 Uiso 1 1 calc R . .
C11 C 0.1791(8) 0.7370(7) -0.0498(6) 0.033(2) Uani 1 1 d . . .
H10M H 0.1546 0.7071 -0.0004 0.050 Uiso 1 1 calc R . .
H103 H 0.2209 0.6853 -0.0822 0.050 Uiso 1 1 calc R . .
H10O H 0.1041 0.7697 -0.0766 0.050 Uiso 1 1 calc R . .
C12 C 0.2008(8) 0.8974(6) 0.0053(6) 0.032(2) Uani 1 1 d . . .
H10A H 0.1321 0.9292 -0.0276 0.047 Uiso 1 1 calc R . .
H10B H 0.2600 0.9448 0.0152 0.047 Uiso 1 1 calc R . .
H10C H 0.1668 0.8747 0.0546 0.047 Uiso 1 1 calc R . .
C13 C 0.7812(8) 0.7712(7) -0.0592(6) 0.033(2) Uani 1 1 d . . .
H94A H 0.8620 0.7879 -0.0790 0.050 Uiso 1 1 calc R . .
H94B H 0.7156 0.7915 -0.0979 0.050 Uiso 1 1 calc R . .
H94C H 0.7867 0.6997 -0.0488 0.050 Uiso 1 1 calc R . .
C14 C 0.8384(8) 0.7905(7) 0.0768(6) 0.030(2) Uani 1 1 d . . .
H10J H 0.8574 0.7183 0.0783 0.044 Uiso 1 1 calc R . .
H10K H 0.7996 0.8116 0.1259 0.044 Uiso 1 1 calc R . .
H10L H 0.9163 0.8204 0.0692 0.044 Uiso 1 1 calc R . .
C15 C 0.7433(9) 1.0205(8) -0.0788(7) 0.043(3) Uani 1 1 d . . .
H11P H 0.7431 1.0308 -0.1353 0.065 Uiso 1 1 calc R . .
H11Q H 0.8158 0.9731 -0.0632 0.065 Uiso 1 1 calc R . .
H11R H 0.7486 1.0835 -0.0543 0.065 Uiso 1 1 calc R . .
C16 C 0.5092(9) 1.0427(7) -0.0860(6) 0.038(2) Uani 1 1 d . . .
H11M H 0.4892 1.1009 -0.0546 0.057 Uiso 1 1 calc R . .
H11N H 0.4385 1.0033 -0.0846 0.057 Uiso 1 1 calc R . .
H11O H 0.5244 1.0638 -0.1397 0.057 Uiso 1 1 calc R . .
C17 C 0.7090(9) 1.0213(7) 0.1216(6) 0.036(2) Uani 1 1 d . . .
H11D H 0.6746 1.0645 0.1626 0.054 Uiso 1 1 calc R . .
H11E H 0.7234 1.0614 0.0749 0.054 Uiso 1 1 calc R . .
H11F H 0.7887 0.9843 0.1391 0.054 Uiso 1 1 calc R . .
C18 C 0.5618(9) 0.9083(7) 0.1744(5) 0.032(2) Uani 1 1 d . . .
H74A H 0.6290 0.8746 0.2076 0.049 Uiso 1 1 calc R . .
H74B H 0.5051 0.8609 0.1598 0.049 Uiso 1 1 calc R . .
H74C H 0.5148 0.9618 0.2026 0.049 Uiso 1 1 calc R . .
C21 C 0.2740(7) 0.6268(6) 0.2235(4) 0.0117(16) Uani 1 1 d . . .
C22 C 0.2082(7) 0.5421(5) 0.2178(4) 0.0113(15) Uani 1 1 d . . .
C23 C 0.0725(7) 0.5553(6) 0.2344(5) 0.0161(17) Uani 1 1 d . . .
H54 H 0.0275 0.4996 0.2336 0.019 Uiso 1 1 calc R . .
C24 C 0.0099(7) 0.6451(6) 0.2506(5) 0.0186(18) Uani 1 1 d . . .
H56 H -0.0779 0.6503 0.2598 0.022 Uiso 1 1 calc R . .
C24A C 0.0723(7) 0.7318(6) 0.2541(4) 0.0157(17) Uani 1 1 d . . .
C25 C 0.0080(8) 0.8266(7) 0.2708(5) 0.025(2) Uani 1 1 d . . .
H81 H -0.0804 0.8334 0.2778 0.030 Uiso 1 1 calc R . .
C26 C 0.0719(8) 0.9110(7) 0.2772(6) 0.030(2) Uani 1 1 d . . .
H99 H 0.0272 0.9732 0.2886 0.036 Uiso 1 1 calc R . .
C27 C 0.2073(9) 0.9006(6) 0.2659(6) 0.034(2) Uani 1 1 d . . .
H113 H 0.2521 0.9561 0.2698 0.041 Uiso 1 1 calc R . .
C28 C 0.2710(7) 0.8077(6) 0.2494(5) 0.0187(18) Uani 1 1 d . . .
H62 H 0.3595 0.8015 0.2430 0.022 Uiso 1 1 calc R . .
C28A C 0.2078(7) 0.7212(6) 0.2415(4) 0.0141(16) Uani 1 1 d . . .
C29 C 0.4719(8) 0.3208(7) 0.1207(6) 0.035(2) Uani 1 1 d . . .
H11A H 0.5411 0.2886 0.1531 0.052 Uiso 1 1 calc R . .
H11B H 0.4632 0.3924 0.1275 0.052 Uiso 1 1 calc R . .
H11C H 0.4895 0.3071 0.0662 0.052 Uiso 1 1 calc R . .
C30 C 0.3617(8) 0.1731(6) 0.1413(6) 0.027(2) Uani 1 1 d . . .
H88A H 0.3679 0.1533 0.0873 0.041 Uiso 1 1 calc R . .
H88B H 0.2861 0.1513 0.1648 0.041 Uiso 1 1 calc R . .
H88C H 0.4360 0.1425 0.1701 0.041 Uiso 1 1 calc R . .
C31 C 0.3819(8) 0.2800(6) 0.3251(5) 0.0226(19) Uani 1 1 d . . .
H96A H 0.3777 0.2827 0.3817 0.034 Uiso 1 1 calc R . .
H96B H 0.4281 0.3329 0.3044 0.034 Uiso 1 1 calc R . .
H96C H 0.4251 0.2158 0.3106 0.034 Uiso 1 1 calc R . .
C32 C 0.1788(8) 0.2144(6) 0.3208(5) 0.0215(18) Uani 1 1 d . . .
H98A H 0.2168 0.1505 0.3021 0.032 Uiso 1 1 calc R . .
H98B H 0.0927 0.2287 0.3012 0.032 Uiso 1 1 calc R . .
H98C H 0.1779 0.2118 0.3776 0.032 Uiso 1 1 calc R . .
C33 C 0.0424(11) 0.2166(8) -0.0422(6) 0.044(3) Uani 1 1 d U . .
H11J H 0.1174 0.1798 -0.0645 0.066 Uiso 1 1 calc R . .
H11K H 0.0281 0.2829 -0.0668 0.066 Uiso 1 1 calc R . .
H11L H -0.0305 0.1816 -0.0511 0.066 Uiso 1 1 calc R . .
C34 C 0.0484(9) 0.1285(6) 0.0858(6) 0.031(2) Uani 1 1 d . . .
H93A H -0.0350 0.1088 0.0764 0.047 Uiso 1 1 calc R . .
H93B H 0.0590 0.1376 0.1414 0.047 Uiso 1 1 calc R . .
H93C H 0.1129 0.0769 0.0684 0.047 Uiso 1 1 calc R . .
C35 C 0.1937(8) 0.4085(8) -0.0073(6) 0.036(2) Uani 1 1 d U . .
H80A H 0.1895 0.4386 -0.0598 0.053 Uiso 1 1 calc R . .
H80B H 0.2285 0.3388 -0.0094 0.053 Uiso 1 1 calc R . .
H80C H 0.2476 0.4432 0.0251 0.053 Uiso 1 1 calc R . .
C36 C 0.0102(9) 0.5210(6) 0.0376(5) 0.028(2) Uani 1 1 d . . .
H90A H 0.0650 0.5521 0.0721 0.041 Uiso 1 1 calc R . .
H90B H -0.0736 0.5229 0.0606 0.041 Uiso 1 1 calc R . .
H90C H 0.0043 0.5568 -0.0128 0.041 Uiso 1 1 calc R . .
C37 C -0.2124(9) 0.3561(8) 0.0459(5) 0.033(2) Uani 1 1 d . . .
H11G H -0.2374 0.2898 0.0416 0.050 Uiso 1 1 calc R . .
H11H H -0.1728 0.3756 -0.0025 0.050 Uiso 1 1 calc R . .
H11I H -0.2867 0.4032 0.0559 0.050 Uiso 1 1 calc R . .
C38 C -0.1735(8) 0.3247(6) 0.1869(5) 0.0228(19) Uani 1 1 d . . .
H71A H -0.2530 0.3660 0.1964 0.034 Uiso 1 1 calc R . .
H71B H -0.1141 0.3323 0.2287 0.034 Uiso 1 1 calc R . .
H71C H -0.1883 0.2553 0.1854 0.034 Uiso 1 1 calc R . .
C41 C 0.8740(6) 0.1824(5) 0.7070(4) 0.0106(15) Uani 1 1 d U . .
C42 C 0.9289(7) 0.2736(6) 0.7053(5) 0.0155(16) Uani 1 1 d U . .
C43 C 1.0617(8) 0.2688(6) 0.7231(5) 0.0218(19) Uani 1 1 d . . .
H57 H 1.0991 0.3284 0.7219 0.026 Uiso 1 1 calc R . .
C44 C 1.1366(7) 0.1801(6) 0.7419(5) 0.0211(19) Uani 1 1 d . . .
H53 H 1.2234 0.1803 0.7526 0.025 Uiso 1 1 calc R . .
C44A C 1.0825(7) 0.0882(6) 0.7450(5) 0.0168(17) Uani 1 1 d . . .
C45 C 1.1582(8) -0.0050(6) 0.7660(5) 0.024(2) Uani 1 1 d . . .
H78 H 1.2445 -0.0062 0.7786 0.029 Uiso 1 1 calc R . .
C46 C 1.1027(8) -0.0922(6) 0.7675(6) 0.028(2) Uani 1 1 d . . .
H92 H 1.1518 -0.1528 0.7821 0.033 Uiso 1 1 calc R . .
C47 C 0.9745(9) -0.0928(6) 0.7475(5) 0.028(2) Uani 1 1 d . . .
H91 H 0.9392 -0.1533 0.7480 0.033 Uiso 1 1 calc R . .
C48 C 0.9005(8) -0.0045(6) 0.7272(5) 0.0198(18) Uani 1 1 d . . .
H84 H 0.8152 -0.0057 0.7132 0.024 Uiso 1 1 calc R . .
C48A C 0.9513(7) 0.0891(6) 0.7272(5) 0.0143(16) Uani 1 1 d U . .
C49 C 0.6239(7) 0.5114(6) 0.7372(5) 0.0219(18) Uani 1 1 d . . .
H79A H 0.5468 0.5580 0.7353 0.033 Uiso 1 1 calc R . .
H79B H 0.6680 0.5176 0.7861 0.033 Uiso 1 1 calc R . .
H79C H 0.6027 0.4438 0.7338 0.033 Uiso 1 1 calc R . .
C50 C 0.6459(8) 0.5205(7) 0.5953(5) 0.026(2) Uani 1 1 d . . .
H77A H 0.6322 0.4512 0.5911 0.039 Uiso 1 1 calc R . .
H77B H 0.7006 0.5391 0.5531 0.039 Uiso 1 1 calc R . .
H77C H 0.5651 0.5626 0.5918 0.039 Uiso 1 1 calc R . .
C51 C 0.9113(8) 0.4645(7) 0.8372(5) 0.0240(19) Uani 1 1 d . . .
H55A H 0.9883 0.4706 0.8661 0.036 Uiso 1 1 calc R . .
H55B H 0.9055 0.3946 0.8286 0.036 Uiso 1 1 calc R . .
H55C H 0.8383 0.4924 0.8668 0.036 Uiso 1 1 calc R . .
C52 C 0.9145(8) 0.6263(6) 0.7710(5) 0.0246(19) Uani 1 1 d . . .
H76A H 0.8362 0.6531 0.7959 0.037 Uiso 1 1 calc R . .
H76B H 0.9214 0.6595 0.7201 0.037 Uiso 1 1 calc R . .
H76C H 0.9860 0.6372 0.8034 0.037 Uiso 1 1 calc R . .
C53 C 1.2450(9) 0.4021(7) 0.5003(6) 0.038(2) Uani 1 1 d . . .
H105 H 1.3013 0.4462 0.5209 0.058 Uiso 1 1 calc R . .
H104 H 1.2343 0.4154 0.4443 0.058 Uiso 1 1 calc R . .
H10Y H 1.2811 0.3332 0.5099 0.058 Uiso 1 1 calc R . .
C54 C 1.0341(10) 0.3475(7) 0.5150(6) 0.036(2) Uani 1 1 d . . .
H66A H 1.0202 0.3543 0.4588 0.054 Uiso 1 1 calc R . .
H66B H 0.9537 0.3613 0.5419 0.054 Uiso 1 1 calc R . .
H66C H 1.0717 0.2800 0.5286 0.054 Uiso 1 1 calc R . .
C55 C 1.2496(8) 0.4959(7) 0.6776(6) 0.034(2) Uani 1 1 d . . .
H106 H 1.2120 0.5048 0.7291 0.051 Uiso 1 1 calc R . .
H107 H 1.3375 0.5084 0.6793 0.051 Uiso 1 1 calc R . .
H108 H 1.2453 0.4280 0.6619 0.051 Uiso 1 1 calc R . .
C56 C 1.1842(9) 0.6704(7) 0.6400(6) 0.031(2) Uani 1 1 d . . .
H95A H 1.1682 0.6782 0.6955 0.046 Uiso 1 1 calc R . .
H95B H 1.1200 0.7128 0.6100 0.046 Uiso 1 1 calc R . .
H95C H 1.2673 0.6892 0.6272 0.046 Uiso 1 1 calc R . .
C57 C 1.1497(7) 0.6395(6) 0.4469(5) 0.025(2) Uani 1 1 d . . .
H67A H 1.1451 0.6029 0.3994 0.037 Uiso 1 1 calc R . .
H67B H 1.2293 0.6174 0.4736 0.037 Uiso 1 1 calc R . .
H67C H 1.1447 0.7104 0.4337 0.037 Uiso 1 1 calc R . .
C58 C 0.9184(8) 0.6461(6) 0.4587(5) 0.0242(19) Uani 1 1 d . . .
H85A H 0.9153 0.7113 0.4324 0.036 Uiso 1 1 calc R . .
H85B H 0.8507 0.6471 0.4970 0.036 Uiso 1 1 calc R . .
H85C H 0.9080 0.5963 0.4204 0.036 Uiso 1 1 calc R . .
C61 C 0.7323(7) 0.1888(5) 0.6920(5) 0.0121(15) Uani 1 1 d U . .
C62 C 0.6886(7) 0.1582(5) 0.6200(5) 0.0156(17) Uani 1 1 d . . .
C63 C 0.5538(7) 0.1799(6) 0.6036(5) 0.0157(17) Uani 1 1 d . . .
H68 H 0.5227 0.1634 0.5549 0.019 Uiso 1 1 calc R . .
C64 C 0.4727(7) 0.2227(6) 0.6559(5) 0.0175(17) Uani 1 1 d . . .
H64 H 0.3864 0.2355 0.6423 0.021 Uiso 1 1 calc R . .
C64A C 0.5104(7) 0.2495(5) 0.7302(5) 0.0135(9) Uani 1 1 d . . .
C65 C 0.4276(7) 0.2959(5) 0.7874(4) 0.0135(9) Uani 1 1 d . . .
H72 H 0.3406 0.3086 0.7755 0.016 Uiso 1 1 calc R . .
C66 C 0.4671(7) 0.3225(5) 0.8574(5) 0.0135(9) Uani 1 1 d . . .
H49 H 0.4088 0.3526 0.8935 0.016 Uiso 1 1 calc R . .
C67 C 0.6023(7) 0.3038(6) 0.8766(4) 0.0142(16) Uani 1 1 d . . .
H58 H 0.6323 0.3217 0.9252 0.017 Uiso 1 1 calc R . .
C68 C 0.6834(7) 0.2604(5) 0.8232(5) 0.0159(17) Uani 1 1 d . . .
H89 H 0.7698 0.2476 0.8366 0.019 Uiso 1 1 calc R . .
C68A C 0.6460(6) 0.2331(5) 0.7484(4) 0.0101(15) Uani 1 1 d . . .
C69 C 0.7223(8) 0.2384(6) 0.4156(5) 0.027(2) Uani 1 1 d . . .
H10P H 0.8002 0.2523 0.3899 0.041 Uiso 1 1 calc R . .
H10Q H 0.7235 0.2581 0.4696 0.041 Uiso 1 1 calc R . .
H10R H 0.6503 0.2758 0.3886 0.041 Uiso 1 1 calc R . .
C70 C 0.7125(9) 0.0928(7) 0.3358(5) 0.028(2) Uani 1 1 d . . .
H82A H 0.6447 0.1303 0.3051 0.041 Uiso 1 1 calc R . .
H82B H 0.7000 0.0228 0.3386 0.041 Uiso 1 1 calc R . .
H82C H 0.7934 0.1001 0.3111 0.041 Uiso 1 1 calc R . .
C71 C 0.9976(8) 0.0648(6) 0.4548(6) 0.027(2) Uani 1 1 d . . .
H83A H 1.0128 0.0943 0.5043 0.040 Uiso 1 1 calc R . .
H83B H 0.9674 0.1172 0.4165 0.040 Uiso 1 1 calc R . .
H83C H 1.0759 0.0285 0.4364 0.040 Uiso 1 1 calc R . .
C72 C 0.9546(8) -0.0948(6) 0.5134(6) 0.027(2) Uani 1 1 d . . .
H86A H 1.0301 -0.1268 0.4882 0.040 Uiso 1 1 calc R . .
H86B H 0.8917 -0.1412 0.5177 0.040 Uiso 1 1 calc R . .
H86C H 0.9763 -0.0753 0.5653 0.040 Uiso 1 1 calc R . .
C73 C 0.3889(8) 0.0493(6) 0.4541(5) 0.025(2) Uani 1 1 d . . .
H10S H 0.3457 0.0167 0.4142 0.038 Uiso 1 1 calc R . .
H10T H 0.4670 0.0694 0.4328 0.038 Uiso 1 1 calc R . .
H10U H 0.3346 0.1078 0.4707 0.038 Uiso 1 1 calc R . .
C74 C 0.3027(8) -0.0463(8) 0.5604(6) 0.038(3) Uani 1 1 d . . .
H10D H 0.2644 0.0097 0.5898 0.057 Uiso 1 1 calc R . .
H10E H 0.3252 -0.1035 0.5958 0.057 Uiso 1 1 calc R . .
H10F H 0.2428 -0.0629 0.5216 0.057 Uiso 1 1 calc R . .
C75 C 0.6208(8) -0.2050(6) 0.3953(5) 0.026(2) Uani 1 1 d . . .
H87A H 0.6432 -0.2752 0.3855 0.039 Uiso 1 1 calc R . .
H87B H 0.6966 -0.1715 0.3935 0.039 Uiso 1 1 calc R . .
H87C H 0.5613 -0.1751 0.3556 0.039 Uiso 1 1 calc R . .
C76 C 0.4507(9) -0.2519(7) 0.4823(6) 0.036(2) Uani 1 1 d . . .
H97A H 0.3826 -0.2217 0.4482 0.055 Uiso 1 1 calc R . .
H97B H 0.4217 -0.2515 0.5361 0.055 Uiso 1 1 calc R . .
H97C H 0.4760 -0.3202 0.4676 0.055 Uiso 1 1 calc R . .
C77 C 0.5356(8) -0.0653(7) 0.6807(5) 0.0232(19) Uani 1 1 d . . .
H61A H 0.4953 -0.1001 0.7227 0.035 Uiso 1 1 calc R . .
H61B H 0.4789 -0.0071 0.6626 0.035 Uiso 1 1 calc R . .
H61C H 0.6136 -0.0442 0.6999 0.035 Uiso 1 1 calc R . .
C78 C 0.6600(9) -0.2162(7) 0.6406(6) 0.037(2) Uani 1 1 d . . .
H10G H 0.7365 -0.1904 0.6574 0.055 Uiso 1 1 calc R . .
H10H H 0.6796 -0.2594 0.5970 0.055 Uiso 1 1 calc R . .
H10I H 0.6268 -0.2540 0.6837 0.055 Uiso 1 1 calc R . .
N1 N 0.3791(6) 0.6949(5) 0.0796(4) 0.0178(15) Uani 1 1 d . . .
N2 N 0.4724(6) 0.6881(5) -0.0684(4) 0.0164(14) Uani 1 1 d . . .
N3 N 0.2671(6) 0.8113(5) -0.0347(4) 0.0206(15) Uani 1 1 d . . .
N4 N 0.4864(6) 0.8533(5) 0.0110(5) 0.0239(16) Uani 1 1 d . . .
N5 N 0.7507(6) 0.8224(5) 0.0119(4) 0.0229(16) Uani 1 1 d . . .
N6 N 0.6251(7) 0.9809(5) -0.0540(4) 0.0253(17) Uani 1 1 d . . .
N7 N 0.6173(6) 0.9499(5) 0.1035(4) 0.0233(16) Uani 1 1 d . . .
N18 N 0.6673(6) -0.0354(5) 0.4895(4) 0.0195(15) Uani 1 1 d . . .
N21 N 0.2746(6) 0.4532(5) 0.1955(4) 0.0167(15) Uani 1 1 d . . .
N22 N 0.3544(6) 0.2824(5) 0.1439(4) 0.0190(15) Uani 1 1 d . . .
N23 N 0.2533(6) 0.2932(5) 0.2927(4) 0.0212(15) Uani 1 1 d . . .
N24 N 0.1015(6) 0.3138(5) 0.1729(4) 0.0194(15) Uani 1 1 d . . .
N25 N 0.0609(6) 0.2245(5) 0.0413(4) 0.0220(16) Uani 1 1 d U . .
N26 N 0.0637(6) 0.4160(5) 0.0268(4) 0.0222(15) Uani 1 1 d U . .
N27 N -0.1206(6) 0.3557(5) 0.1117(4) 0.0199(15) Uani 1 1 d . . .
N41 N 0.8520(6) 0.3603(5) 0.6856(4) 0.0180(15) Uani 1 1 d . . .
N42 N 0.7063(5) 0.5338(4) 0.6711(4) 0.0125(13) Uani 1 1 d . . .
N43 N 0.9143(6) 0.5191(5) 0.7611(4) 0.0154(14) Uani 1 1 d . . .
N44 N 0.9269(6) 0.5283(5) 0.6065(4) 0.0168(14) Uani 1 1 d . . .
N45 N 1.1213(7) 0.4196(5) 0.5389(4) 0.0256(17) Uani 1 1 d . . .
N46 N 1.1798(6) 0.5662(5) 0.6208(4) 0.0214(16) Uani 1 1 d . . .
N47 N 1.0429(6) 0.6209(5) 0.4989(4) 0.0192(15) Uani 1 1 d . . .
N61 N 0.7753(6) 0.1120(5) 0.5662(4) 0.0172(14) Uani 1 1 d . . .
N62 N 0.7115(6) 0.1302(5) 0.4134(4) 0.0174(15) Uani 1 1 d . . .
N63 N 0.9016(6) -0.0041(5) 0.4655(4) 0.0153(14) Uani 1 1 d . . .
N64 N 0.4178(6) -0.0193(5) 0.5207(4) 0.0186(15) Uani 1 1 d . . .
N65 N 0.5609(7) -0.1942(5) 0.4744(5) 0.0263(17) Uani 1 1 d . . .
N66 N 0.5641(6) -0.1321(5) 0.6159(4) 0.0239(16) Uani 1 1 d . . .
P1 P 0.40767(18) 0.75941(14) 0.00387(12) 0.0144(4) Uani 1 1 d . . .
P2 P 0.61367(18) 0.89765(14) 0.01859(12) 0.0156(4) Uani 1 1 d . . .
P3 P 0.24078(17) 0.34257(14) 0.19953(12) 0.0149(4) Uani 1 1 d . . .
P4 P 0.03331(18) 0.32724(15) 0.09165(12) 0.0160(4) Uani 1 1 d . . .
P5 P 0.85878(17) 0.47608(14) 0.67977(12) 0.0135(4) Uani 1 1 d . . .
P6 P 1.06109(18) 0.53150(15) 0.56912(12) 0.0158(4) Uani 1 1 d . . .
P7 P 0.75675(17) 0.05284(14) 0.49132(12) 0.0128(4) Uani 1 1 d . . .
P8 P 0.55886(18) -0.09108(14) 0.52410(12) 0.0148(4) Uani 1 1 d . . .






_geom_special_details            
;

 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell s.u.'s are taken

 into account individually in the estimation of s.u.'s in distances, angles

 and torsion angles; correlations between s.u.'s in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell s.u.'s is used for estimating s.u.'s 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










































































































































































































































































C1 C2 1.372(11) . ?
C1 C8A 1.419(10) . ?
C1 C21 1.521(10) . ?
C2 N1 1.373(10) . ?
C2 C3 1.447(10) . ?
C3 C4 1.348(11) . ?
C3 H42 0.9300 . ?
C4 C4A 1.424(11) . ?
C4 H65 0.9300 . ?
C4A C5 1.391(11) . ?
C4A C8A 1.439(10) . ?
C5 C6 1.368(11) . ?
C5 H48 0.9300 . ?
C6 C7 1.426(11) . ?
C6 H60 0.9300 . ?
C7 C8 1.350(11) . ?
C7 H70 0.9300 . ?
C8 C8A 1.416(10) . ?
C8 H69 0.9300 . ?
C9 N2 1.461(10) . ?
C9 H101 0.9600 . ?
C9 H102 0.9600 . ?
C9 H10N 0.9600 . ?
C10 N2 1.428(10) . ?
C10 H75A 0.9600 . ?
C10 H75B 0.9600 . ?
C10 H75C 0.9600 . ?
C11 N3 1.467(10) . ?
C11 H10M 0.9600 . ?
C11 H103 0.9600 . ?
C11 H10O 0.9600 . ?
C12 N3 1.456(11) . ?
C12 H10A 0.9600 . ?
C12 H10B 0.9600 . ?
C12 H10C 0.9600 . ?
C13 N5 1.422(12) . ?
C13 H94A 0.9600 . ?
C13 H94B 0.9600 . ?
C13 H94C 0.9600 . ?
C14 N5 1.453(11) . ?
C14 H10J 0.9600 . ?
C14 H10K 0.9600 . ?
C14 H10L 0.9600 . ?
C15 N6 1.464(11) . ?
C15 H11P 0.9600 . ?
C15 H11Q 0.9600 . ?
C15 H11R 0.9600 . ?
C16 N6 1.478(11) . ?
C16 H11M 0.9600 . ?
C16 H11N 0.9600 . ?
C16 H11O 0.9600 . ?
C17 N7 1.476(10) . ?
C17 H11D 0.9600 . ?
C17 H11E 0.9600 . ?
C17 H11F 0.9600 . ?
C18 N7 1.454(10) . ?
C18 H74A 0.9600 . ?
C18 H74B 0.9600 . ?
C18 H74C 0.9600 . ?
C21 C22 1.403(10) . ?
C21 C28A 1.407(11) . ?
C22 N21 1.367(10) . ?
C22 C23 1.442(10) . ?
C23 C24 1.333(11) . ?
C23 H54 0.9300 . ?
C24 C24A 1.402(10) . ?
C24 H56 0.9300 . ?
C24A C25 1.399(12) . ?
C24A C28A 1.430(10) . ?
C25 C26 1.389(12) . ?
C25 H81 0.9300 . ?
C26 C27 1.426(13) . ?
C26 H99 0.9300 . ?
C27 C28 1.374(12) . ?
C27 H113 0.9300 . ?
C28 C28A 1.412(10) . ?
C28 H62 0.9300 . ?
C29 N22 1.442(10) . ?
C29 H11A 0.9600 . ?
C29 H11B 0.9600 . ?
C29 H11C 0.9600 . ?
C30 N22 1.455(10) . ?
C30 H88A 0.9600 . ?
C30 H88B 0.9600 . ?
C30 H88C 0.9600 . ?
C31 N23 1.447(10) . ?
C31 H96A 0.9600 . ?
C31 H96B 0.9600 . ?
C31 H96C 0.9600 . ?
C32 N23 1.452(9) . ?
C32 H98A 0.9600 . ?
C32 H98B 0.9600 . ?
C32 H98C 0.9600 . ?
C33 N25 1.435(12) . ?
C33 H11J 0.9600 . ?
C33 H11K 0.9600 . ?
C33 H11L 0.9600 . ?
C34 N25 1.483(11) . ?
C34 H93A 0.9600 . ?
C34 H93B 0.9600 . ?
C34 H93C 0.9600 . ?
C35 N26 1.476(10) . ?
C35 H80A 0.9600 . ?
C35 H80B 0.9600 . ?
C35 H80C 0.9600 . ?
C36 N26 1.464(11) . ?
C36 H90A 0.9600 . ?
C36 H90B 0.9600 . ?
C36 H90C 0.9600 . ?
C37 N27 1.473(11) . ?
C37 H11G 0.9600 . ?
C37 H11H 0.9600 . ?
C37 H11I 0.9600 . ?
C38 N27 1.453(10) . ?
C38 H71A 0.9600 . ?
C38 H71B 0.9600 . ?
C38 H71C 0.9600 . ?
C41 C42 1.410(10) . ?
C41 C48A 1.432(10) . ?
C41 C61 1.503(10) . ?
C42 N41 1.360(10) . ?
C42 C43 1.422(11) . ?
C43 C44 1.367(11) . ?
C43 H57 0.9300 . ?
C44 C44A 1.415(11) . ?
C44 H53 0.9300 . ?
C44A C48A 1.411(10) . ?
C44A C45 1.426(11) . ?
C45 C46 1.365(12) . ?
C45 H78 0.9300 . ?
C46 C47 1.390(12) . ?
C46 H92 0.9300 . ?
C47 C48 1.364(11) . ?
C47 H91 0.9300 . ?
C48 C48A 1.418(10) . ?
C48 H84 0.9300 . ?
C49 N42 1.457(10) . ?
C49 H79A 0.9600 . ?
C49 H79B 0.9600 . ?
C49 H79C 0.9600 . ?
C50 N42 1.459(10) . ?
C50 H77A 0.9600 . ?
C50 H77B 0.9600 . ?
C50 H77C 0.9600 . ?
C51 N43 1.458(10) . ?
C51 H55A 0.9600 . ?
C51 H55B 0.9600 . ?
C51 H55C 0.9600 . ?
C52 N43 1.448(10) . ?
C52 H76A 0.9600 . ?
C52 H76B 0.9600 . ?
C52 H76C 0.9600 . ?
C53 N45 1.451(11) . ?
C53 H105 0.9600 . ?
C53 H104 0.9600 . ?
C53 H10Y 0.9600 . ?
C54 N45 1.475(11) . ?
C54 H66A 0.9600 . ?
C54 H66B 0.9600 . ?
C54 H66C 0.9600 . ?
C55 N46 1.452(10) . ?
C55 H106 0.9600 . ?
C55 H107 0.9600 . ?
C55 H108 0.9600 . ?
C56 N46 1.447(11) . ?
C56 H95A 0.9600 . ?
C56 H95B 0.9600 . ?
C56 H95C 0.9600 . ?
C57 N47 1.463(10) . ?
C57 H67A 0.9600 . ?
C57 H67B 0.9600 . ?
C57 H67C 0.9600 . ?
C58 N47 1.471(10) . ?
C58 H85A 0.9600 . ?
C58 H85B 0.9600 . ?
C58 H85C 0.9600 . ?
C61 C62 1.394(11) . ?
C61 C68A 1.410(10) . ?
C62 N61 1.392(10) . ?
C62 C63 1.436(11) . ?
C63 C64 1.322(11) . ?
C63 H68 0.9300 . ?
C64 C64A 1.391(11) . ?
C64 H64 0.9300 . ?
C64A C65 1.409(10) . ?
C64A C68A 1.447(10) . ?
C65 C66 1.331(11) . ?
C65 H72 0.9300 . ?
C66 C67 1.448(10) . ?
C66 H49 0.9300 . ?
C67 C68 1.339(11) . ?
C67 H58 0.9300 . ?
C68 C68A 1.399(11) . ?
C68 H89 0.9300 . ?
C69 N62 1.466(10) . ?
C69 H10P 0.9600 . ?
C69 H10Q 0.9600 . ?
C69 H10R 0.9600 . ?
C70 N62 1.422(11) . ?
C70 H82A 0.9600 . ?
C70 H82B 0.9600 . ?
C70 H82C 0.9600 . ?
C71 N63 1.453(9) . ?
C71 H83A 0.9600 . ?
C71 H83B 0.9600 . ?
C71 H83C 0.9600 . ?
C72 N63 1.483(10) . ?
C72 H86A 0.9600 . ?
C72 H86B 0.9600 . ?
C72 H86C 0.9600 . ?
C73 N64 1.435(10) . ?
C73 H10S 0.9600 . ?
C73 H10T 0.9600 . ?
C73 H10U 0.9600 . ?
C74 N64 1.459(11) . ?
C74 H10D 0.9600 . ?
C74 H10E 0.9600 . ?
C74 H10F 0.9600 . ?
C75 N65 1.480(11) . ?
C75 H87A 0.9600 . ?
C75 H87B 0.9600 . ?
C75 H87C 0.9600 . ?
C76 N65 1.471(10) . ?
C76 H97A 0.9600 . ?
C76 H97B 0.9600 . ?
C76 H97C 0.9600 . ?
C77 N66 1.446(11) . ?
C77 H61A 0.9600 . ?
C77 H61B 0.9600 . ?
C77 H61C 0.9600 . ?
C78 N66 1.464(11) . ?
C78 H10G 0.9600 . ?
C78 H10H 0.9600 . ?
C78 H10I 0.9600 . ?
N1 P1 1.567(6) . ?
N2 P1 1.669(7) . ?
N3 P1 1.677(7) . ?
N4 P2 1.536(7) . ?
N4 P1 1.593(7) . ?
N5 P2 1.658(7) . ?
N6 P2 1.640(7) . ?
N7 P2 1.621(8) . ?
N18 P8 1.539(7) . ?
N18 P7 1.596(6) . ?
N21 P3 1.561(6) . ?
N22 P3 1.666(7) . ?
N23 P3 1.684(7) . ?
N24 P4 1.545(7) . ?
N24 P3 1.627(7) . ?
N25 P4 1.636(7) . ?
N26 P4 1.644(7) . ?
N27 P4 1.653(7) . ?
N41 P5 1.557(6) . ?
N42 P5 1.695(6) . ?
N43 P5 1.644(7) . ?
N44 P6 1.549(6) . ?
N44 P5 1.609(6) . ?
N45 P6 1.649(7) . ?
N46 P6 1.647(7) . ?
N47 P6 1.648(6) . ?
N61 P7 1.542(7) . ?
N62 P7 1.677(7) . ?
N63 P7 1.681(6) . ?
N64 P8 1.664(6) . ?
N65 P8 1.638(7) . ?
N66 P8 1.626(8) . ?



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




























































































































































































































































































































































































































































































C2 C1 C8A 122.0(6) . . ?
C2 C1 C21 119.9(6) . . ?
C8A C1 C21 118.2(6) . . ?
C1 C2 N1 120.7(6) . . ?
C1 C2 C3 117.2(7) . . ?
N1 C2 C3 122.1(7) . . ?
C4 C3 C2 122.1(7) . . ?
C4 C3 H42 118.9 . . ?
C2 C3 H42 118.9 . . ?
C3 C4 C4A 121.7(7) . . ?
C3 C4 H65 119.1 . . ?
C4A C4 H65 119.1 . . ?
C5 C4A C4 123.1(7) . . ?
C5 C4A C8A 120.0(7) . . ?
C4 C4A C8A 116.8(7) . . ?
C6 C5 C4A 122.1(7) . . ?
C6 C5 H48 118.9 . . ?
C4A C5 H48 118.9 . . ?
C5 C6 C7 118.5(7) . . ?
C5 C6 H60 120.8 . . ?
C7 C6 H60 120.8 . . ?
C8 C7 C6 120.2(7) . . ?
C8 C7 H70 119.9 . . ?
C6 C7 H70 119.9 . . ?
C7 C8 C8A 123.1(7) . . ?
C7 C8 H69 118.5 . . ?
C8A C8 H69 118.5 . . ?
C8 C8A C1 123.9(7) . . ?
C8 C8A C4A 116.0(7) . . ?
C1 C8A C4A 120.1(6) . . ?
N2 C9 H101 109.5 . . ?
N2 C9 H102 109.5 . . ?
H101 C9 H102 109.5 . . ?
N2 C9 H10N 109.5 . . ?
H101 C9 H10N 109.5 . . ?
H102 C9 H10N 109.5 . . ?
N2 C10 H75A 109.5 . . ?
N2 C10 H75B 109.5 . . ?
H75A C10 H75B 109.5 . . ?
N2 C10 H75C 109.5 . . ?
H75A C10 H75C 109.5 . . ?
H75B C10 H75C 109.5 . . ?
N3 C11 H10M 109.5 . . ?
N3 C11 H103 109.5 . . ?
H10M C11 H103 109.5 . . ?
N3 C11 H10O 109.5 . . ?
H10M C11 H10O 109.5 . . ?
H103 C11 H10O 109.5 . . ?
N3 C12 H10A 109.5 . . ?
N3 C12 H10B 109.5 . . ?
H10A C12 H10B 109.5 . . ?
N3 C12 H10C 109.5 . . ?
H10A C12 H10C 109.5 . . ?
H10B C12 H10C 109.5 . . ?
N5 C13 H94A 109.5 . . ?
N5 C13 H94B 109.5 . . ?
H94A C13 H94B 109.5 . . ?
N5 C13 H94C 109.5 . . ?
H94A C13 H94C 109.5 . . ?
H94B C13 H94C 109.5 . . ?
N5 C14 H10J 109.5 . . ?
N5 C14 H10K 109.5 . . ?
H10J C14 H10K 109.5 . . ?
N5 C14 H10L 109.5 . . ?
H10J C14 H10L 109.5 . . ?
H10K C14 H10L 109.5 . . ?
N6 C15 H11P 109.5 . . ?
N6 C15 H11Q 109.5 . . ?
H11P C15 H11Q 109.5 . . ?
N6 C15 H11R 109.5 . . ?
H11P C15 H11R 109.5 . . ?
H11Q C15 H11R 109.5 . . ?
N6 C16 H11M 109.5 . . ?
N6 C16 H11N 109.5 . . ?
H11M C16 H11N 109.5 . . ?
N6 C16 H11O 109.5 . . ?
H11M C16 H11O 109.5 . . ?
H11N C16 H11O 109.5 . . ?
N7 C17 H11D 109.5 . . ?
N7 C17 H11E 109.5 . . ?
H11D C17 H11E 109.5 . . ?
N7 C17 H11F 109.5 . . ?
H11D C17 H11F 109.5 . . ?
H11E C17 H11F 109.5 . . ?
N7 C18 H74A 109.5 . . ?
N7 C18 H74B 109.5 . . ?
H74A C18 H74B 109.5 . . ?
N7 C18 H74C 109.5 . . ?
H74A C18 H74C 109.5 . . ?
H74B C18 H74C 109.5 . . ?
C22 C21 C28A 120.5(6) . . ?
C22 C21 C1 118.8(7) . . ?
C28A C21 C1 120.6(6) . . ?
N21 C22 C21 118.7(6) . . ?
N21 C22 C23 123.9(6) . . ?
C21 C22 C23 117.3(7) . . ?
C24 C23 C22 121.9(7) . . ?
C24 C23 H54 119.0 . . ?
C22 C23 H54 119.0 . . ?
C23 C24 C24A 122.0(7) . . ?
C23 C24 H56 119.0 . . ?
C24A C24 H56 119.0 . . ?
C25 C24A C24 122.8(7) . . ?
C25 C24A C28A 119.3(7) . . ?
C24 C24A C28A 117.9(7) . . ?
C26 C25 C24A 122.1(8) . . ?
C26 C25 H81 118.9 . . ?
C24A C25 H81 118.9 . . ?
C25 C26 C27 118.8(8) . . ?
C25 C26 H99 120.6 . . ?
C27 C26 H99 120.6 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H113 120.3 . . ?
C26 C27 H113 120.3 . . ?
C27 C28 C28A 122.8(7) . . ?
C27 C28 H62 118.6 . . ?
C28A C28 H62 118.6 . . ?
C21 C28A C28 122.2(7) . . ?
C21 C28A C24A 120.2(6) . . ?
C28 C28A C24A 117.6(7) . . ?
N22 C29 H11A 109.5 . . ?
N22 C29 H11B 109.5 . . ?
H11A C29 H11B 109.5 . . ?
N22 C29 H11C 109.5 . . ?
H11A C29 H11C 109.5 . . ?
H11B C29 H11C 109.5 . . ?
N22 C30 H88A 109.5 . . ?
N22 C30 H88B 109.5 . . ?
H88A C30 H88B 109.5 . . ?
N22 C30 H88C 109.5 . . ?
H88A C30 H88C 109.5 . . ?
H88B C30 H88C 109.5 . . ?
N23 C31 H96A 109.5 . . ?
N23 C31 H96B 109.5 . . ?
H96A C31 H96B 109.5 . . ?
N23 C31 H96C 109.5 . . ?
H96A C31 H96C 109.5 . . ?
H96B C31 H96C 109.5 . . ?
N23 C32 H98A 109.5 . . ?
N23 C32 H98B 109.5 . . ?
H98A C32 H98B 109.5 . . ?
N23 C32 H98C 109.5 . . ?
H98A C32 H98C 109.5 . . ?
H98B C32 H98C 109.5 . . ?
N25 C33 H11J 109.5 . . ?
N25 C33 H11K 109.5 . . ?
H11J C33 H11K 109.5 . . ?
N25 C33 H11L 109.5 . . ?
H11J C33 H11L 109.5 . . ?
H11K C33 H11L 109.5 . . ?
N25 C34 H93A 109.5 . . ?
N25 C34 H93B 109.5 . . ?
H93A C34 H93B 109.5 . . ?
N25 C34 H93C 109.5 . . ?
H93A C34 H93C 109.5 . . ?
H93B C34 H93C 109.5 . . ?
N26 C35 H80A 109.5 . . ?
N26 C35 H80B 109.5 . . ?
H80A C35 H80B 109.5 . . ?
N26 C35 H80C 109.5 . . ?
H80A C35 H80C 109.5 . . ?
H80B C35 H80C 109.5 . . ?
N26 C36 H90A 109.5 . . ?
N26 C36 H90B 109.5 . . ?
H90A C36 H90B 109.5 . . ?
N26 C36 H90C 109.5 . . ?
H90A C36 H90C 109.5 . . ?
H90B C36 H90C 109.5 . . ?
N27 C37 H11G 109.5 . . ?
N27 C37 H11H 109.5 . . ?
H11G C37 H11H 109.5 . . ?
N27 C37 H11I 109.5 . . ?
H11G C37 H11I 109.5 . . ?
H11H C37 H11I 109.5 . . ?
N27 C38 H71A 109.5 . . ?
N27 C38 H71B 109.5 . . ?
H71A C38 H71B 109.5 . . ?
N27 C38 H71C 109.5 . . ?
H71A C38 H71C 109.5 . . ?
H71B C38 H71C 109.5 . . ?
C42 C41 C48A 120.0(6) . . ?
C42 C41 C61 117.4(6) . . ?
C48A C41 C61 122.6(6) . . ?
N41 C42 C41 118.0(6) . . ?
N41 C42 C43 124.2(7) . . ?
C41 C42 C43 117.8(7) . . ?
C44 C43 C42 122.7(7) . . ?
C44 C43 H57 118.7 . . ?
C42 C43 H57 118.7 . . ?
C43 C44 C44A 120.1(7) . . ?
C43 C44 H53 119.9 . . ?
C44A C44 H53 119.9 . . ?
C48A C44A C44 119.1(7) . . ?
C48A C44A C45 119.7(7) . . ?
C44 C44A C45 121.1(7) . . ?
C46 C45 C44A 119.3(8) . . ?
C46 C45 H78 120.3 . . ?
C44A C45 H78 120.3 . . ?
C45 C46 C47 121.5(8) . . ?
C45 C46 H92 119.2 . . ?
C47 C46 H92 119.2 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H91 120.0 . . ?
C46 C47 H91 120.0 . . ?
C47 C48 C48A 121.2(7) . . ?
C47 C48 H84 119.4 . . ?
C48A C48 H84 119.4 . . ?
C44A C48A C48 118.1(7) . . ?
C44A C48A C41 120.2(6) . . ?
C48 C48A C41 121.7(7) . . ?
N42 C49 H79A 109.5 . . ?
N42 C49 H79B 109.5 . . ?
H79A C49 H79B 109.5 . . ?
N42 C49 H79C 109.5 . . ?
H79A C49 H79C 109.5 . . ?
H79B C49 H79C 109.5 . . ?
N42 C50 H77A 109.5 . . ?
N42 C50 H77B 109.5 . . ?
H77A C50 H77B 109.5 . . ?
N42 C50 H77C 109.5 . . ?
H77A C50 H77C 109.5 . . ?
H77B C50 H77C 109.5 . . ?
N43 C51 H55A 109.5 . . ?
N43 C51 H55B 109.5 . . ?
H55A C51 H55B 109.5 . . ?
N43 C51 H55C 109.5 . . ?
H55A C51 H55C 109.5 . . ?
H55B C51 H55C 109.5 . . ?
N43 C52 H76A 109.5 . . ?
N43 C52 H76B 109.5 . . ?
H76A C52 H76B 109.5 . . ?
N43 C52 H76C 109.5 . . ?
H76A C52 H76C 109.5 . . ?
H76B C52 H76C 109.5 . . ?
N45 C53 H105 109.5 . . ?
N45 C53 H104 109.5 . . ?
H105 C53 H104 109.5 . . ?
N45 C53 H10Y 109.5 . . ?
H105 C53 H10Y 109.5 . . ?
H104 C53 H10Y 109.5 . . ?
N45 C54 H66A 109.5 . . ?
N45 C54 H66B 109.5 . . ?
H66A C54 H66B 109.5 . . ?
N45 C54 H66C 109.5 . . ?
H66A C54 H66C 109.5 . . ?
H66B C54 H66C 109.5 . . ?
N46 C55 H106 109.5 . . ?
N46 C55 H107 109.5 . . ?
H106 C55 H107 109.5 . . ?
N46 C55 H108 109.5 . . ?
H106 C55 H108 109.5 . . ?
H107 C55 H108 109.5 . . ?
N46 C56 H95A 109.5 . . ?
N46 C56 H95B 109.5 . . ?
H95A C56 H95B 109.5 . . ?
N46 C56 H95C 109.5 . . ?
H95A C56 H95C 109.5 . . ?
H95B C56 H95C 109.5 . . ?
N47 C57 H67A 109.5 . . ?
N47 C57 H67B 109.5 . . ?
H67A C57 H67B 109.5 . . ?
N47 C57 H67C 109.5 . . ?
H67A C57 H67C 109.5 . . ?
H67B C57 H67C 109.5 . . ?
N47 C58 H85A 109.5 . . ?
N47 C58 H85B 109.5 . . ?
H85A C58 H85B 109.5 . . ?
N47 C58 H85C 109.5 . . ?
H85A C58 H85C 109.5 . . ?
H85B C58 H85C 109.5 . . ?
C62 C61 C68A 121.0(7) . . ?
C62 C61 C41 119.5(7) . . ?
C68A C61 C41 119.3(6) . . ?
N61 C62 C61 120.0(7) . . ?
N61 C62 C63 122.6(7) . . ?
C61 C62 C63 117.4(7) . . ?
C64 C63 C62 121.8(7) . . ?
C64 C63 H68 119.1 . . ?
C62 C63 H68 119.1 . . ?
C63 C64 C64A 123.1(7) . . ?
C63 C64 H64 118.5 . . ?
C64A C64 H64 118.5 . . ?
C64 C64A C65 125.0(7) . . ?
C64 C64A C68A 117.3(7) . . ?
C65 C64A C68A 117.6(7) . . ?
C66 C65 C64A 123.5(7) . . ?
C66 C65 H72 118.2 . . ?
C64A C65 H72 118.2 . . ?
C65 C66 C67 119.0(7) . . ?
C65 C66 H49 120.5 . . ?
C67 C66 H49 120.5 . . ?
C68 C67 C66 118.8(7) . . ?
C68 C67 H58 120.6 . . ?
C66 C67 H58 120.6 . . ?
C67 C68 C68A 123.9(7) . . ?
C67 C68 H89 118.0 . . ?
C68A C68 H89 118.0 . . ?
C68 C68A C61 123.6(7) . . ?
C68 C68A C64A 117.1(7) . . ?
C61 C68A C64A 119.3(7) . . ?
N62 C69 H10P 109.5 . . ?
N62 C69 H10Q 109.5 . . ?
H10P C69 H10Q 109.5 . . ?
N62 C69 H10R 109.5 . . ?
H10P C69 H10R 109.5 . . ?
H10Q C69 H10R 109.5 . . ?
N62 C70 H82A 109.5 . . ?
N62 C70 H82B 109.5 . . ?
H82A C70 H82B 109.5 . . ?
N62 C70 H82C 109.5 . . ?
H82A C70 H82C 109.5 . . ?
H82B C70 H82C 109.5 . . ?
N63 C71 H83A 109.5 . . ?
N63 C71 H83B 109.5 . . ?
H83A C71 H83B 109.5 . . ?
N63 C71 H83C 109.5 . . ?
H83A C71 H83C 109.5 . . ?
H83B C71 H83C 109.5 . . ?
N63 C72 H86A 109.5 . . ?
N63 C72 H86B 109.5 . . ?
H86A C72 H86B 109.5 . . ?
N63 C72 H86C 109.5 . . ?
H86A C72 H86C 109.5 . . ?
H86B C72 H86C 109.5 . . ?
N64 C73 H10S 109.5 . . ?
N64 C73 H10T 109.5 . . ?
H10S C73 H10T 109.5 . . ?
N64 C73 H10U 109.5 . . ?
H10S C73 H10U 109.5 . . ?
H10T C73 H10U 109.5 . . ?
N64 C74 H10D 109.5 . . ?
N64 C74 H10E 109.5 . . ?
H10D C74 H10E 109.5 . . ?
N64 C74 H10F 109.5 . . ?
H10D C74 H10F 109.5 . . ?
H10E C74 H10F 109.5 . . ?
N65 C75 H87A 109.5 . . ?
N65 C75 H87B 109.5 . . ?
H87A C75 H87B 109.5 . . ?
N65 C75 H87C 109.5 . . ?
H87A C75 H87C 109.5 . . ?
H87B C75 H87C 109.5 . . ?
N65 C76 H97A 109.5 . . ?
N65 C76 H97B 109.5 . . ?
H97A C76 H97B 109.5 . . ?
N65 C76 H97C 109.5 . . ?
H97A C76 H97C 109.5 . . ?
H97B C76 H97C 109.5 . . ?
N66 C77 H61A 109.5 . . ?
N66 C77 H61B 109.5 . . ?
H61A C77 H61B 109.5 . . ?
N66 C77 H61C 109.5 . . ?
H61A C77 H61C 109.5 . . ?
H61B C77 H61C 109.5 . . ?
N66 C78 H10G 109.5 . . ?
N66 C78 H10H 109.5 . . ?
H10G C78 H10H 109.5 . . ?
N66 C78 H10I 109.5 . . ?
H10G C78 H10I 109.5 . . ?
H10H C78 H10I 109.5 . . ?
C2 N1 P1 129.5(5) . . ?
C10 N2 C9 114.6(7) . . ?
C10 N2 P1 119.6(5) . . ?
C9 N2 P1 121.8(5) . . ?
C12 N3 C11 110.6(7) . . ?
C12 N3 P1 116.9(6) . . ?
C11 N3 P1 113.1(5) . . ?
P2 N4 P1 151.0(5) . . ?
C13 N5 C14 113.9(7) . . ?
C13 N5 P2 119.7(6) . . ?
C14 N5 P2 125.8(6) . . ?
C15 N6 C16 112.5(7) . . ?
C15 N6 P2 125.3(6) . . ?
C16 N6 P2 120.4(6) . . ?
C18 N7 C17 112.5(7) . . ?
C18 N7 P2 122.2(6) . . ?
C17 N7 P2 122.6(6) . . ?
P8 N18 P7 151.3(5) . . ?
C22 N21 P3 131.9(5) . . ?
C29 N22 C30 113.4(7) . . ?
C29 N22 P3 124.9(6) . . ?
C30 N22 P3 118.0(5) . . ?
C31 N23 C32 112.2(6) . . ?
C31 N23 P3 114.9(5) . . ?
C32 N23 P3 122.4(5) . . ?
P4 N24 P3 130.2(4) . . ?
C33 N25 C34 112.2(7) . . ?
C33 N25 P4 126.4(6) . . ?
C34 N25 P4 116.0(6) . . ?
C36 N26 C35 111.7(7) . . ?
C36 N26 P4 120.2(6) . . ?
C35 N26 P4 117.5(6) . . ?
C38 N27 C37 112.4(6) . . ?
C38 N27 P4 121.0(5) . . ?
C37 N27 P4 117.6(6) . . ?
C42 N41 P5 139.1(5) . . ?
C49 N42 C50 111.5(6) . . ?
C49 N42 P5 113.9(5) . . ?
C50 N42 P5 114.2(5) . . ?
C52 N43 C51 111.4(7) . . ?
C52 N43 P5 121.2(5) . . ?
C51 N43 P5 122.0(5) . . ?
P6 N44 P5 140.5(5) . . ?
C53 N45 C54 112.0(8) . . ?
C53 N45 P6 122.5(6) . . ?
C54 N45 P6 119.6(6) . . ?
C56 N46 C55 112.5(7) . . ?
C56 N46 P6 121.7(6) . . ?
C55 N46 P6 120.3(5) . . ?
C57 N47 C58 111.8(6) . . ?
C57 N47 P6 120.7(5) . . ?
C58 N47 P6 120.2(5) . . ?
C62 N61 P7 132.2(5) . . ?
C70 N62 C69 113.9(6) . . ?
C70 N62 P7 120.6(5) . . ?
C69 N62 P7 120.7(6) . . ?
C71 N63 C72 110.4(6) . . ?
C71 N63 P7 113.7(5) . . ?
C72 N63 P7 117.2(5) . . ?
C73 N64 C74 112.5(6) . . ?
C73 N64 P8 118.9(6) . . ?
C74 N64 P8 123.9(6) . . ?
C76 N65 C75 111.4(7) . . ?
C76 N65 P8 118.2(6) . . ?
C75 N65 P8 122.4(5) . . ?
C77 N66 C78 110.0(7) . . ?
C77 N66 P8 122.1(6) . . ?
C78 N66 P8 119.6(6) . . ?
N1 P1 N4 120.1(4) . . ?
N1 P1 N2 112.2(3) . . ?
N4 P1 N2 108.3(3) . . ?
N1 P1 N3 108.0(3) . . ?
N4 P1 N3 103.4(3) . . ?
N2 P1 N3 103.3(4) . . ?
N4 P2 N7 108.8(4) . . ?
N4 P2 N6 109.2(4) . . ?
N7 P2 N6 110.6(4) . . ?
N4 P2 N5 119.4(4) . . ?
N7 P2 N5 106.0(4) . . ?
N6 P2 N5 102.5(4) . . ?
N21 P3 N24 122.5(3) . . ?
N21 P3 N22 102.6(3) . . ?
N24 P3 N22 109.4(3) . . ?
N21 P3 N23 111.3(4) . . ?
N24 P3 N23 101.7(3) . . ?
N22 P3 N23 109.2(3) . . ?
N24 P4 N25 111.0(4) . . ?
N24 P4 N26 121.5(3) . . ?
N25 P4 N26 102.8(4) . . ?
N24 P4 N27 105.5(4) . . ?
N25 P4 N27 112.1(3) . . ?
N26 P4 N27 103.9(3) . . ?
N41 P5 N44 121.8(4) . . ?
N41 P5 N43 112.7(3) . . ?
N44 P5 N43 107.0(3) . . ?
N41 P5 N42 107.3(3) . . ?
N44 P5 N42 101.2(3) . . ?
N43 P5 N42 105.0(3) . . ?
N44 P6 N46 120.8(4) . . ?
N44 P6 N47 106.0(3) . . ?
N46 P6 N47 101.4(3) . . ?
N44 P6 N45 111.3(3) . . ?
N46 P6 N45 102.7(4) . . ?
N47 P6 N45 114.6(4) . . ?
N61 P7 N18 122.7(3) . . ?
N61 P7 N62 111.7(3) . . ?
N18 P7 N62 105.7(3) . . ?
N61 P7 N63 107.3(3) . . ?
N18 P7 N63 103.7(3) . . ?
N62 P7 N63 104.0(3) . . ?
N18 P8 N66 120.4(4) . . ?
N18 P8 N65 106.0(4) . . ?
N66 P8 N65 103.5(4) . . ?
N18 P8 N64 112.1(4) . . ?
N66 P8 N64 101.5(3) . . ?
N65 P8 N64 113.2(4) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag












































































































































































































































































C8A C1 C2 N1 -177.8(7) . . . . ?
C21 C1 C2 N1 2.4(11) . . . . ?
C8A C1 C2 C3 2.4(11) . . . . ?
C21 C1 C2 C3 -177.4(6) . . . . ?
C1 C2 C3 C4 -2.2(11) . . . . ?
N1 C2 C3 C4 178.0(7) . . . . ?
C2 C3 C4 C4A -0.5(12) . . . . ?
C3 C4 C4A C5 -177.9(7) . . . . ?
C3 C4 C4A C8A 2.8(11) . . . . ?
C4 C4A C5 C6 -178.6(7) . . . . ?
C8A C4A C5 C6 0.7(11) . . . . ?
C4A C5 C6 C7 0.9(11) . . . . ?
C5 C6 C7 C8 -1.7(11) . . . . ?
C6 C7 C8 C8A 0.9(11) . . . . ?
C7 C8 C8A C1 -178.9(7) . . . . ?
C7 C8 C8A C4A 0.7(11) . . . . ?
C2 C1 C8A C8 179.5(7) . . . . ?
C21 C1 C8A C8 -0.7(10) . . . . ?
C2 C1 C8A C4A -0.1(11) . . . . ?
C21 C1 C8A C4A 179.7(7) . . . . ?
C5 C4A C8A C8 -1.5(10) . . . . ?
C4 C4A C8A C8 177.9(7) . . . . ?
C5 C4A C8A C1 178.2(7) . . . . ?
C4 C4A C8A C1 -2.5(10) . . . . ?
C2 C1 C21 C22 101.7(8) . . . . ?
C8A C1 C21 C22 -78.1(9) . . . . ?
C2 C1 C21 C28A -76.6(10) . . . . ?
C8A C1 C21 C28A 103.6(8) . . . . ?
C28A C21 C22 N21 176.1(7) . . . . ?
C1 C21 C22 N21 -2.2(10) . . . . ?
C28A C21 C22 C23 -2.5(10) . . . . ?
C1 C21 C22 C23 179.3(6) . . . . ?
N21 C22 C23 C24 -175.2(8) . . . . ?
C21 C22 C23 C24 3.2(11) . . . . ?
C22 C23 C24 C24A -1.3(12) . . . . ?
C23 C24 C24A C25 179.7(8) . . . . ?
C23 C24 C24A C28A -1.5(12) . . . . ?
C24 C24A C25 C26 177.4(8) . . . . ?
C28A C24A C25 C26 -1.4(13) . . . . ?
C24A C25 C26 C27 0.4(14) . . . . ?
C25 C26 C27 C28 -0.2(14) . . . . ?
C26 C27 C28 C28A 1.1(14) . . . . ?
C22 C21 C28A C28 178.7(7) . . . . ?
C1 C21 C28A C28 -3.1(11) . . . . ?
C22 C21 C28A C24A -0.1(11) . . . . ?
C1 C21 C28A C24A 178.1(7) . . . . ?
C27 C28 C28A C21 179.1(8) . . . . ?
C27 C28 C28A C24A -2.1(12) . . . . ?
C25 C24A C28A C21 -179.0(8) . . . . ?
C24 C24A C28A C21 2.1(11) . . . . ?
C25 C24A C28A C28 2.1(11) . . . . ?
C24 C24A C28A C28 -176.7(7) . . . . ?
C48A C41 C42 N41 179.7(7) . . . . ?
C61 C41 C42 N41 -3.9(10) . . . . ?
C48A C41 C42 C43 0.8(11) . . . . ?
C61 C41 C42 C43 177.1(7) . . . . ?
N41 C42 C43 C44 -179.2(8) . . . . ?
C41 C42 C43 C44 -0.3(12) . . . . ?
C42 C43 C44 C44A -0.7(13) . . . . ?
C43 C44 C44A C48A 1.2(12) . . . . ?
C43 C44 C44A C45 -178.7(8) . . . . ?
C48A C44A C45 C46 0.9(13) . . . . ?
C44 C44A C45 C46 -179.2(8) . . . . ?
C44A C45 C46 C47 1.2(14) . . . . ?
C45 C46 C47 C48 -1.2(14) . . . . ?
C46 C47 C48 C48A -1.0(13) . . . . ?
C44 C44A C48A C48 177.2(8) . . . . ?
C45 C44A C48A C48 -2.9(11) . . . . ?
C44 C44A C48A C41 -0.8(11) . . . . ?
C45 C44A C48A C41 179.2(8) . . . . ?
C47 C48 C48A C44A 3.0(12) . . . . ?
C47 C48 C48A C41 -179.1(8) . . . . ?
C42 C41 C48A C44A -0.2(11) . . . . ?
C61 C41 C48A C44A -176.4(7) . . . . ?
C42 C41 C48A C48 -178.1(7) . . . . ?
C61 C41 C48A C48 5.7(12) . . . . ?
C42 C41 C61 C62 106.7(8) . . . . ?
C48A C41 C61 C62 -77.1(9) . . . . ?
C42 C41 C61 C68A -68.4(9) . . . . ?
C48A C41 C61 C68A 107.9(8) . . . . ?
C68A C61 C62 N61 -178.1(6) . . . . ?
C41 C61 C62 N61 6.9(10) . . . . ?
C68A C61 C62 C63 4.1(10) . . . . ?
C41 C61 C62 C63 -170.8(6) . . . . ?
N61 C62 C63 C64 179.1(7) . . . . ?
C61 C62 C63 C64 -3.2(10) . . . . ?
C62 C63 C64 C64A -0.3(11) . . . . ?
C63 C64 C64A C65 179.4(7) . . . . ?
C63 C64 C64A C68A 2.8(11) . . . . ?
C64 C64A C65 C66 -178.6(7) . . . . ?
C68A C64A C65 C66 -2.0(10) . . . . ?
C64A C65 C66 C67 0.4(11) . . . . ?
C65 C66 C67 C68 0.0(10) . . . . ?
C66 C67 C68 C68A 1.2(11) . . . . ?
C67 C68 C68A C61 179.0(7) . . . . ?
C67 C68 C68A C64A -2.8(10) . . . . ?
C62 C61 C68A C68 176.5(7) . . . . ?
C41 C61 C68A C68 -8.5(10) . . . . ?
C62 C61 C68A C64A -1.7(10) . . . . ?
C41 C61 C68A C64A 173.3(6) . . . . ?
C64 C64A C68A C68 179.9(6) . . . . ?
C65 C64A C68A C68 3.0(9) . . . . ?
C64 C64A C68A C61 -1.8(9) . . . . ?
C65 C64A C68A C61 -178.6(6) . . . . ?
C1 C2 N1 P1 164.4(6) . . . . ?
C3 C2 N1 P1 -15.8(11) . . . . ?
C21 C22 N21 P3 165.8(6) . . . . ?
C23 C22 N21 P3 -15.8(12) . . . . ?
C41 C42 N41 P5 175.2(7) . . . . ?
C43 C42 N41 P5 -6.0(14) . . . . ?
C61 C62 N61 P7 166.6(6) . . . . ?
C63 C62 N61 P7 -15.8(11) . . . . ?
C2 N1 P1 N4 -53.5(9) . . . . ?
C2 N1 P1 N2 75.4(8) . . . . ?
C2 N1 P1 N3 -171.4(7) . . . . ?
P2 N4 P1 N1 80.3(12) . . . . ?
P2 N4 P1 N2 -50.3(12) . . . . ?
P2 N4 P1 N3 -159.5(11) . . . . ?
C10 N2 P1 N1 167.7(6) . . . . ?
C9 N2 P1 N1 11.5(7) . . . . ?
C10 N2 P1 N4 -57.5(7) . . . . ?
C9 N2 P1 N4 146.3(6) . . . . ?
C10 N2 P1 N3 51.7(6) . . . . ?
C9 N2 P1 N3 -104.6(7) . . . . ?
C12 N3 P1 N1 76.1(6) . . . . ?
C11 N3 P1 N1 -54.1(7) . . . . ?
C12 N3 P1 N4 -52.1(7) . . . . ?
C11 N3 P1 N4 177.7(6) . . . . ?
C12 N3 P1 N2 -164.9(6) . . . . ?
C11 N3 P1 N2 64.9(7) . . . . ?
P1 N4 P2 N7 -115.0(11) . . . . ?
P1 N4 P2 N6 124.1(11) . . . . ?
P1 N4 P2 N5 6.8(13) . . . . ?
C18 N7 P2 N4 35.9(8) . . . . ?
C17 N7 P2 N4 -164.1(7) . . . . ?
C18 N7 P2 N6 156.0(7) . . . . ?
C17 N7 P2 N6 -44.0(8) . . . . ?
C18 N7 P2 N5 -93.6(7) . . . . ?
C17 N7 P2 N5 66.4(8) . . . . ?
C15 N6 P2 N4 -163.8(8) . . . . ?
C16 N6 P2 N4 32.9(8) . . . . ?
C15 N6 P2 N7 76.4(9) . . . . ?
C16 N6 P2 N7 -86.9(8) . . . . ?
C15 N6 P2 N5 -36.3(9) . . . . ?
C16 N6 P2 N5 160.5(7) . . . . ?
C13 N5 P2 N4 61.8(8) . . . . ?
C14 N5 P2 N4 -108.6(7) . . . . ?
C13 N5 P2 N7 -175.0(6) . . . . ?
C14 N5 P2 N7 14.5(7) . . . . ?
C13 N5 P2 N6 -59.0(7) . . . . ?
C14 N5 P2 N6 130.6(7) . . . . ?
C22 N21 P3 N24 45.1(9) . . . . ?
C22 N21 P3 N22 168.2(7) . . . . ?
C22 N21 P3 N23 -75.2(8) . . . . ?
P4 N24 P3 N21 61.4(7) . . . . ?
P4 N24 P3 N22 -58.5(6) . . . . ?
P4 N24 P3 N23 -173.8(5) . . . . ?
C29 N22 P3 N21 16.3(8) . . . . ?
C30 N22 P3 N21 173.2(6) . . . . ?
C29 N22 P3 N24 147.8(7) . . . . ?
C30 N22 P3 N24 -55.3(7) . . . . ?
C29 N22 P3 N23 -101.8(7) . . . . ?
C30 N22 P3 N23 55.1(7) . . . . ?
C31 N23 P3 N21 -65.4(7) . . . . ?
C32 N23 P3 N21 152.6(6) . . . . ?
C31 N23 P3 N24 162.7(6) . . . . ?
C32 N23 P3 N24 20.7(7) . . . . ?
C31 N23 P3 N22 47.2(6) . . . . ?
C32 N23 P3 N22 -94.8(7) . . . . ?
P3 N24 P4 N25 94.3(6) . . . . ?
P3 N24 P4 N26 -26.6(7) . . . . ?
P3 N24 P4 N27 -144.1(5) . . . . ?
C33 N25 P4 N24 -162.8(7) . . . . ?
C34 N25 P4 N24 45.4(6) . . . . ?
C33 N25 P4 N26 -31.5(8) . . . . ?
C34 N25 P4 N26 176.8(6) . . . . ?
C33 N25 P4 N27 79.5(8) . . . . ?
C34 N25 P4 N27 -72.2(6) . . . . ?
C36 N26 P4 N24 -76.4(7) . . . . ?
C35 N26 P4 N24 65.4(8) . . . . ?
C36 N26 P4 N25 158.9(6) . . . . ?
C35 N26 P4 N25 -59.3(7) . . . . ?
C36 N26 P4 N27 41.9(7) . . . . ?
C35 N26 P4 N27 -176.3(7) . . . . ?
C38 N27 P4 N24 -25.3(7) . . . . ?
C37 N27 P4 N24 -169.9(6) . . . . ?
C38 N27 P4 N25 95.6(7) . . . . ?
C37 N27 P4 N25 -49.0(7) . . . . ?
C38 N27 P4 N26 -154.1(6) . . . . ?
C37 N27 P4 N26 61.3(7) . . . . ?
C42 N41 P5 N44 77.9(10) . . . . ?
C42 N41 P5 N43 -51.3(10) . . . . ?
C42 N41 P5 N42 -166.4(9) . . . . ?
P6 N44 P5 N41 -66.5(8) . . . . ?
P6 N44 P5 N43 65.2(7) . . . . ?
P6 N44 P5 N42 174.8(6) . . . . ?
C52 N43 P5 N41 -172.9(6) . . . . ?
C51 N43 P5 N41 -21.2(7) . . . . ?
C52 N43 P5 N44 50.6(7) . . . . ?
C51 N43 P5 N44 -157.7(6) . . . . ?
C52 N43 P5 N42 -56.5(6) . . . . ?
C51 N43 P5 N42 95.3(6) . . . . ?
C49 N42 P5 N41 59.3(6) . . . . ?
C50 N42 P5 N41 -70.3(6) . . . . ?
C49 N42 P5 N44 -172.0(5) . . . . ?
C50 N42 P5 N44 58.3(6) . . . . ?
C49 N42 P5 N43 -60.8(6) . . . . ?
C50 N42 P5 N43 169.5(5) . . . . ?
P5 N44 P6 N46 -58.0(8) . . . . ?
P5 N44 P6 N47 -172.2(6) . . . . ?
P5 N44 P6 N45 62.5(8) . . . . ?
C56 N46 P6 N44 -73.2(7) . . . . ?
C55 N46 P6 N44 78.7(8) . . . . ?
C56 N46 P6 N47 43.4(7) . . . . ?
C55 N46 P6 N47 -164.7(7) . . . . ?
C56 N46 P6 N45 162.2(7) . . . . ?
C55 N46 P6 N45 -45.9(8) . . . . ?
C57 N47 P6 N44 -175.4(6) . . . . ?
C58 N47 P6 N44 -27.8(7) . . . . ?
C57 N47 P6 N46 57.7(7) . . . . ?
C58 N47 P6 N46 -154.7(7) . . . . ?
C57 N47 P6 N45 -52.2(7) . . . . ?
C58 N47 P6 N45 95.4(7) . . . . ?
C53 N45 P6 N44 178.7(7) . . . . ?
C54 N45 P6 N44 27.9(8) . . . . ?
C53 N45 P6 N46 -50.6(8) . . . . ?
C54 N45 P6 N46 158.6(7) . . . . ?
C53 N45 P6 N47 58.5(8) . . . . ?
C54 N45 P6 N47 -92.3(7) . . . . ?
C62 N61 P7 N18 -48.1(9) . . . . ?
C62 N61 P7 N62 78.9(7) . . . . ?
C62 N61 P7 N63 -167.7(7) . . . . ?
P8 N18 P7 N61 18.5(12) . . . . ?
P8 N18 P7 N62 -111.0(10) . . . . ?
P8 N18 P7 N63 139.9(10) . . . . ?
C70 N62 P7 N61 168.2(6) . . . . ?
C69 N62 P7 N61 14.1(7) . . . . ?
C70 N62 P7 N18 -56.1(7) . . . . ?
C69 N62 P7 N18 149.8(6) . . . . ?
C70 N62 P7 N63 52.7(6) . . . . ?
C69 N62 P7 N63 -101.3(6) . . . . ?
C71 N63 P7 N61 -55.1(6) . . . . ?
C72 N63 P7 N61 75.6(6) . . . . ?
C71 N63 P7 N18 173.7(6) . . . . ?
C72 N63 P7 N18 -55.5(7) . . . . ?
C71 N63 P7 N62 63.4(6) . . . . ?
C72 N63 P7 N62 -165.8(6) . . . . ?
P7 N18 P8 N66 -54.6(12) . . . . ?
P7 N18 P8 N65 -171.3(10) . . . . ?
P7 N18 P8 N64 64.7(11) . . . . ?
C77 N66 P8 N18 76.0(7) . . . . ?
C78 N66 P8 N18 -69.1(8) . . . . ?
C77 N66 P8 N65 -165.9(6) . . . . ?
C78 N66 P8 N65 48.9(7) . . . . ?
C77 N66 P8 N64 -48.4(7) . . . . ?
C78 N66 P8 N64 166.5(6) . . . . ?
C76 N65 P8 N18 -166.9(7) . . . . ?
C75 N65 P8 N18 -20.8(7) . . . . ?
C76 N65 P8 N66 65.5(7) . . . . ?
C75 N65 P8 N66 -148.4(6) . . . . ?
C76 N65 P8 N64 -43.6(7) . . . . ?
C75 N65 P8 N64 102.5(7) . . . . ?
C73 N64 P8 N18 36.2(7) . . . . ?
C74 N64 P8 N18 -169.9(7) . . . . ?
C73 N64 P8 N66 166.0(6) . . . . ?
C74 N64 P8 N66 -40.0(8) . . . . ?
C73 N64 P8 N65 -83.7(7) . . . . ?
C74 N64 P8 N65 70.3(8) . . . . ?



_diffrn_measured_fraction_theta_max 0.968

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.968

_refine_diff_density_max         1.121

_refine_diff_density_min         -0.541

_refine_diff_density_rms         0.100
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jfk548_0m






_database_code_depnum_ccdc_archive 'CCDC 977139'
_audit_contact_author            'Joerg Sundermeyer'


_audit_creation_method           SHELXL-97


_chemical_name_systematic        
;

(1S)-[1,1'-Binaphthalene]-2,2'-diamine,N2,N2'-bis([tris-(pyrrolidinyl)phosphazenyl]bis(pyrrolidinyl)phosphoranylidene) x 2AlMe3
;
_chemical_name_common            'Binaph-P2-Pyrx2AlMe3 ([4-AlMe2]+[AlMe4]-)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C62 H98 Al N14 P4, C4 H12 Al'

_chemical_formula_sum            
'C66 H110 Al2 N14 P4'

_chemical_formula_weight         1277.53



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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           monoclinic

_symmetry_space_group_name_H-M   'P 1 21 1'

_symmetry_space_group_name_Hall  'P 2yb '



loop_

_symmetry_equiv_pos_as_xyz


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



_cell_length_a                   10.751(3)

_cell_length_b                   33.100(7)

_cell_length_c                   10.900(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 116.309(13)

_cell_angle_gamma                90.00

_cell_volume                     3477.1(16)

_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    12204

_cell_measurement_theta_min      2.17

_cell_measurement_theta_max      27.32

_chemical_absolute_configuration syn


_exptl_crystal_description       plate

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.335

_exptl_crystal_size_mid          0.096

_exptl_crystal_size_min          0.041

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.220

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    0.184

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.4904

_exptl_absorpt_correction_T_max  0.7455

_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      100(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  'D8 Quest (Bruker AXS Inc.)'

_diffrn_measurement_method       'rotation method'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            25958

_diffrn_reflns_av_R_equivalents  0.1140

_diffrn_reflns_av_sigmaI/netI    0.1588

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -39

_diffrn_reflns_limit_k_max       39

_diffrn_reflns_limit_l_min       -13

_diffrn_reflns_limit_l_max       12

_diffrn_reflns_theta_min         2.17

_diffrn_reflns_theta_max         25.10

_reflns_number_total             12333

_reflns_number_gt                8399

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'Bruker Instrument Service v3.0.26'

_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'

_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    
;
K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
;

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_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 > 2σ(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)+(0.0613P)²+0.2610P] 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   0.02(11)

_refine_ls_number_reflns         12333

_refine_ls_number_parameters     787

_refine_ls_number_restraints     190

_refine_ls_R_factor_all          0.1220

_refine_ls_R_factor_gt           0.0702

_refine_ls_wR_factor_ref         0.1675

_refine_ls_wR_factor_gt          0.1429

_refine_ls_goodness_of_fit_ref   1.048

_refine_ls_restrained_S_all      1.054

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


















































































































































































































C1 C 0.9867(5) 0.52376(15) 0.2736(5) 0.0087(12) Uani 1 1 d U . .
C2 C 1.0450(5) 0.53604(16) 0.1919(5) 0.0122(12) Uani 1 1 d . . .
C3 C 1.1906(6) 0.54088(16) 0.2451(6) 0.0150(13) Uani 1 1 d . . .
H49 H 1.2297 0.5501 0.1873 0.018 Uiso 1 1 calc R . .
C4 C 1.2760(6) 0.53221(16) 0.3808(6) 0.0167(13) Uani 1 1 d . . .
H48 H 1.3735 0.5357 0.4162 0.020 Uiso 1 1 calc R . .
C4A C 1.2193(6) 0.51825(16) 0.4664(6) 0.0142(13) Uani 1 1 d . . .
C5 C 1.3061(6) 0.50706(16) 0.6042(6) 0.0187(14) Uani 1 1 d U . .
H46 H 1.4038 0.5101 0.6401 0.022 Uiso 1 1 calc R . .
C6 C 1.2497(7) 0.49189(18) 0.6857(6) 0.0273(16) Uani 1 1 d U . .
H47 H 1.3085 0.4848 0.7779 0.033 Uiso 1 1 calc R . .
C7 C 1.1057(6) 0.48685(17) 0.6334(6) 0.0194(14) Uani 1 1 d . . .
H45 H 1.0672 0.4760 0.6898 0.023 Uiso 1 1 calc R . .
C8 C 1.0207(6) 0.49757(16) 0.5013(6) 0.0152(13) Uani 1 1 d U . .
H44 H 0.9232 0.4944 0.4673 0.018 Uiso 1 1 calc R . .
C8A C 1.0737(6) 0.51314(16) 0.4148(6) 0.0127(12) Uani 1 1 d U . .
C9 C 0.7345(6) 0.62118(17) -0.2461(6) 0.0179(14) Uani 1 1 d . . .
H69 H 0.7856 0.6208 -0.3026 0.021 Uiso 1 1 calc R . .
H70 H 0.7441 0.6482 -0.2037 0.021 Uiso 1 1 calc R . .
C10 C 0.5823(6) 0.60969(19) -0.3301(7) 0.0261(16) Uani 1 1 d . . .
H67 H 0.5269 0.6331 -0.3827 0.031 Uiso 1 1 calc R . .
H68 H 0.5722 0.5873 -0.3940 0.031 Uiso 1 1 calc R . .
C11 C 0.5388(6) 0.59656(18) -0.2204(6) 0.0212(14) Uani 1 1 d . . .
H65 H 0.4532 0.5801 -0.2599 0.025 Uiso 1 1 calc R . .
H66 H 0.5241 0.6201 -0.1725 0.025 Uiso 1 1 calc R . .
C12 C 0.6646(5) 0.57135(16) -0.1239(6) 0.0150(13) Uani 1 1 d . . .
H63 H 0.6794 0.5739 -0.0279 0.018 Uiso 1 1 calc R . .
H64 H 0.6514 0.5425 -0.1501 0.018 Uiso 1 1 calc R . .
C17 C 0.7828(7) 0.72575(18) 0.0571(7) 0.0292(17) Uani 1 1 d . . .
H77 H 0.7474 0.7329 -0.0408 0.035 Uiso 1 1 calc R . .
H78 H 0.8621 0.7436 0.1118 0.035 Uiso 1 1 calc R . .
C18 C 0.6692(7) 0.72958(19) 0.1033(7) 0.0349(18) Uani 1 1 d . . .
H71 H 0.7083 0.7365 0.2017 0.042 Uiso 1 1 calc R . .
H72 H 0.6006 0.7504 0.0496 0.042 Uiso 1 1 calc R . .
C19 C 0.6050(8) 0.6885(2) 0.0765(9) 0.043(2) Uani 1 1 d U . .
H73 H 0.5387 0.6854 -0.0212 0.052 Uiso 1 1 calc R . .
H76 H 0.5559 0.6836 0.1333 0.052 Uiso 1 1 calc R . .
C20 C 0.7262(6) 0.66028(18) 0.1151(7) 0.0238(15) Uani 1 1 d . . .
H74 H 0.7681 0.6539 0.2141 0.029 Uiso 1 1 calc R . .
H75 H 0.6971 0.6348 0.0626 0.029 Uiso 1 1 calc R . .
C21 C 1.1756(6) 0.63987(18) 0.3846(6) 0.0222(15) Uani 1 1 d . . .
H86 H 1.2504 0.6363 0.3560 0.027 Uiso 1 1 calc R . .
H87 H 1.1322 0.6133 0.3825 0.027 Uiso 1 1 calc R . .
C22 C 1.2313(7) 0.65915(19) 0.5270(6) 0.0269(16) Uani 1 1 d . . .
H3 H 1.2551 0.6382 0.5988 0.032 Uiso 1 1 calc R . .
H91 H 1.3148 0.6756 0.5465 0.032 Uiso 1 1 calc R . .
C23 C 1.1126(7) 0.6855(2) 0.5205(6) 0.0270(16) Uani 1 1 d . . .
H89 H 1.1462 0.7068 0.5913 0.032 Uiso 1 1 calc R . .
H90 H 1.0409 0.6692 0.5314 0.032 Uiso 1 1 calc R . .
C24 C 1.0574(7) 0.70329(18) 0.3774(6) 0.0293(17) Uani 1 1 d . . .
H4 H 0.9593 0.7116 0.3431 0.035 Uiso 1 1 calc R . .
H88 H 1.1133 0.7268 0.3756 0.035 Uiso 1 1 calc R . .
C25 C 1.1947(7) 0.7128(2) 0.1357(7) 0.0330(17) Uani 1 1 d . . .
H79 H 1.2588 0.6907 0.1868 0.040 Uiso 1 1 calc R . .
H80 H 1.2010 0.7345 0.2007 0.040 Uiso 1 1 calc R . .
C26 C 1.2293(7) 0.7290(2) 0.0238(7) 0.0407(19) Uani 1 1 d . . .
H81 H 1.2757 0.7082 -0.0066 0.049 Uiso 1 1 calc R . .
H82 H 1.2901 0.7531 0.0556 0.049 Uiso 1 1 calc R . .
C27 C 1.0878(7) 0.7400(2) -0.0908(7) 0.041(2) Uani 1 1 d . . .
H1 H 1.0903 0.7407 -0.1805 0.049 Uiso 1 1 calc R . .
H83 H 1.0560 0.7665 -0.0739 0.049 Uiso 1 1 calc R . .
C28 C 0.9937(6) 0.70570(18) -0.0855(6) 0.0239(15) Uani 1 1 d . . .
H84 H 0.8956 0.7145 -0.1238 0.029 Uiso 1 1 calc R . .
H85 H 1.0004 0.6815 -0.1357 0.029 Uiso 1 1 calc R . .
C29 C 0.8318(5) 0.52181(16) 0.2181(5) 0.0107(12) Uani 1 1 d . . .
C30 C 0.7576(6) 0.49347(16) 0.1156(5) 0.0127(12) Uani 1 1 d U . .
C31 C 0.6114(5) 0.49452(17) 0.0549(6) 0.0155(13) Uani 1 1 d . . .
H38 H 0.5603 0.4760 -0.0164 0.019 Uiso 1 1 calc R . .
C32 C 0.5421(6) 0.52134(17) 0.0959(6) 0.0204(14) Uani 1 1 d . . .
H39 H 0.4435 0.5212 0.0528 0.024 Uiso 1 1 calc R . .
C32A C 0.6140(6) 0.54977(16) 0.2023(5) 0.0149(13) Uani 1 1 d . . .
C33 C 0.5437(6) 0.57779(18) 0.2479(6) 0.0211(15) Uani 1 1 d . . .
H40 H 0.4452 0.5774 0.2074 0.025 Uiso 1 1 calc R . .
C34 C 0.6133(6) 0.60513(18) 0.3478(6) 0.0232(15) Uani 1 1 d . . .
H43 H 0.5645 0.6234 0.3779 0.028 Uiso 1 1 calc R . .
C35 C 0.7587(6) 0.60587(19) 0.4057(6) 0.0225(15) Uani 1 1 d . . .
H42 H 0.8081 0.6254 0.4740 0.027 Uiso 1 1 calc R . .
C36 C 0.8308(6) 0.57913(16) 0.3658(6) 0.0157(13) Uani 1 1 d . . .
H41 H 0.9293 0.5801 0.4081 0.019 Uiso 1 1 calc R . .
C36A C 0.7608(6) 0.54999(16) 0.2622(5) 0.0134(13) Uani 1 1 d . . .
C41 C 0.9175(8) 0.3569(2) -0.0055(8) 0.0401(13) Uani 1 1 d U C .
H11 H 0.8988 0.3391 0.0573 0.048 Uiso 1 1 calc R . .
H12 H 1.0187 0.3619 0.0338 0.048 Uiso 1 1 calc R . .
C42 C 0.8657(8) 0.3380(2) -0.1445(8) 0.0476(14) Uani 1 1 d U . .
H9 H 0.8074 0.3141 -0.1517 0.057 Uiso 1 1 calc R . .
H10 H 0.9444 0.3294 -0.1624 0.057 Uiso 1 1 calc R . .
C43 C 0.7804(8) 0.3706(2) -0.2460(8) 0.0408(13) Uani 1 1 d U . .
H7 H 0.8397 0.3883 -0.2713 0.049 Uiso 1 1 calc R . .
H8 H 0.7067 0.3586 -0.3300 0.049 Uiso 1 1 calc R . .
C44 C 0.7196(7) 0.3935(2) -0.1644(7) 0.0345(13) Uani 1 1 d U C .
H5 H 0.6883 0.4209 -0.2024 0.041 Uiso 1 1 calc R . .
H6 H 0.6411 0.3787 -0.1613 0.041 Uiso 1 1 calc R . .
C45 C 0.4400(6) 0.41020(17) 0.2921(6) 0.0214(14) Uani 1 1 d . C .
H26 H 0.4216 0.3825 0.3138 0.026 Uiso 1 1 calc R . .
H27 H 0.3579 0.4200 0.2105 0.026 Uiso 1 1 calc R . .
C46 C 0.4757(7) 0.43876(19) 0.4151(7) 0.0319(17) Uani 1 1 d . . .
H24 H 0.3917 0.4527 0.4092 0.038 Uiso 1 1 calc R . .
H25 H 0.5196 0.4238 0.5027 0.038 Uiso 1 1 calc R . .
C47 C 0.5759(7) 0.4683(2) 0.4019(7) 0.0320(17) Uani 1 1 d . . .
H22 H 0.6310 0.4825 0.4895 0.038 Uiso 1 1 calc R . .
H23 H 0.5267 0.4885 0.3296 0.038 Uiso 1 1 calc R . .
C48 C 0.6673(7) 0.44125(19) 0.3634(6) 0.0284(16) Uani 1 1 d . C .
H20 H 0.7124 0.4567 0.3165 0.034 Uiso 1 1 calc R . .
H21 H 0.7396 0.4278 0.4451 0.034 Uiso 1 1 calc R . .
C49 C 0.3309(6) 0.34659(19) 0.0075(6) 0.0264(16) Uani 1 1 d . C .
H18 H 0.2720 0.3559 0.0506 0.032 Uiso 1 1 calc R . .
H19 H 0.3729 0.3202 0.0473 0.032 Uiso 1 1 calc R . .
C50 C 0.2496(8) 0.3439(2) -0.1447(7) 0.0406(19) Uani 1 1 d . . .
H15A H 0.2972 0.3264 -0.1844 0.049 Uiso 1 1 calc R . .
H15B H 0.1554 0.3331 -0.1706 0.049 Uiso 1 1 calc R . .
C51 C 0.2431(8) 0.3865(2) -0.1913(7) 0.044(2) Uani 1 1 d . . .
H15 H 0.1616 0.4004 -0.1915 0.053 Uiso 1 1 calc R . .
H16 H 0.2359 0.3873 -0.2850 0.053 Uiso 1 1 calc R . .
C52 C 0.3758(6) 0.40635(18) -0.0913(6) 0.0262(16) Uani 1 1 d . C .
H13 H 0.4390 0.4112 -0.1337 0.031 Uiso 1 1 calc R . .
H14 H 0.3564 0.4324 -0.0585 0.031 Uiso 1 1 calc R . .
C53 C 0.6628(7) 0.32797(18) 0.3653(6) 0.0263(15) Uani 1 1 d . C .
H30 H 0.5801 0.3302 0.3827 0.032 Uiso 1 1 calc R . .
H31 H 0.7374 0.3454 0.4309 0.032 Uiso 1 1 calc R . .
C54 C 0.7110(8) 0.28423(19) 0.3756(7) 0.0365(19) Uani 1 1 d . . .
H2 H 0.8132 0.2829 0.4115 0.044 Uiso 1 1 calc R . .
H29 H 0.6835 0.2686 0.4370 0.044 Uiso 1 1 calc R . .
C55 C 0.6407(7) 0.26779(19) 0.2316(7) 0.0314(17) Uani 1 1 d . . .
H28 H 0.5433 0.2600 0.2060 0.038 Uiso 1 1 calc R . .
H32 H 0.6911 0.2442 0.2200 0.038 Uiso 1 1 calc R . .
C56 C 0.6487(6) 0.30445(16) 0.1478(6) 0.0217(15) Uani 1 1 d . C .
H33 H 0.7400 0.3058 0.1464 0.026 Uiso 1 1 calc R . .
H34 H 0.5746 0.3033 0.0526 0.026 Uiso 1 1 calc R . .
C57 C 0.7888(6) 0.49120(19) -0.2371(6) 0.0238(15) Uani 1 1 d . . .
H53 H 0.6954 0.4830 -0.2524 0.036 Uiso 1 1 calc R . .
H54 H 0.8224 0.4728 -0.2862 0.036 Uiso 1 1 calc R . .
H55 H 0.7860 0.5188 -0.2707 0.036 Uiso 1 1 calc R . .
C58 C 1.0956(6) 0.46494(17) -0.0041(6) 0.0211(14) Uani 1 1 d . . .
H50 H 1.1620 0.4690 0.0919 0.032 Uiso 1 1 calc R . .
H51 H 1.1308 0.4778 -0.0635 0.032 Uiso 1 1 calc R . .
H52 H 1.0836 0.4359 -0.0239 0.032 Uiso 1 1 calc R . .
N1 N 0.9578(4) 0.54199(13) 0.0469(4) 0.0127(10) Uani 1 1 d . . .
N2 N 0.7833(4) 0.58859(14) -0.1411(4) 0.0142(10) Uani 1 1 d . . .
N3 N 1.0341(5) 0.59699(13) -0.1033(4) 0.0152(10) Uani 1 1 d U . .
N4 N 0.9855(5) 0.61932(13) 0.1017(5) 0.0140(11) Uani 1 1 d . . .
N5 N 0.8249(5) 0.68256(13) 0.0801(5) 0.0206(12) Uani 1 1 d . . .
N6 N 1.0715(5) 0.66954(14) 0.2965(5) 0.0205(12) Uani 1 1 d . . .
N7 N 1.0509(5) 0.69771(15) 0.0627(5) 0.0262(13) Uani 1 1 d . . .
N8 N 0.8260(4) 0.46628(13) 0.0658(4) 0.0109(10) Uani 1 1 d . . .
N9 N 0.9557(5) 0.40541(14) 0.2428(5) 0.0209(12) Uani 1 1 d U . .
N10 N 0.8406(6) 0.39544(15) -0.0272(6) 0.0295(11) Uani 1 1 d U . .
N11 N 0.6856(5) 0.40455(13) 0.1074(5) 0.0200(12) Uani 1 1 d . . .
N12 N 0.5669(5) 0.41142(13) 0.2696(5) 0.0173(11) Uani 1 1 d . . .
N13 N 0.4371(5) 0.37646(14) 0.0237(5) 0.0185(11) Uani 1 1 d . . .
N14 N 0.6289(5) 0.33885(13) 0.2219(5) 0.0206(12) Uani 1 1 d . . .
Al1 Al 0.91594(17) 0.48909(5) -0.03798(17) 0.0143(4) Uani 1 1 d . . .
Al2 Al 0.3332(2) 0.26645(7) 0.4808(2) 0.0431(5) Uani 1 1 d D . .
P1 P 0.94248(15) 0.58725(4) -0.01779(15) 0.0127(3) Uani 1 1 d . . .
P2 P 0.98305(16) 0.66533(4) 0.13091(15) 0.0173(4) Uani 1 1 d . . .
P3 P 0.82226(15) 0.41792(4) 0.09890(16) 0.0168(4) Uani 1 1 d . C .
P4 P 0.58550(16) 0.38400(4) 0.15546(16) 0.0172(4) Uani 1 1 d . C .
C59 C 0.2879(8) 0.2919(2) 0.2978(7) 0.0431(5) Uani 1 1 d D A .
H59A H 0.3615 0.2855 0.2710 0.065 Uiso 1 1 calc R . .
H59B H 0.2809 0.3212 0.3045 0.065 Uiso 1 1 calc R . .
H59C H 0.1994 0.2812 0.2290 0.065 Uiso 1 1 calc R . .
C60 C 0.4574(8) 0.3023(2) 0.6376(7) 0.0431(5) Uani 1 1 d D A .
H60A H 0.4537 0.2936 0.7218 0.065 Uiso 1 1 calc R . .
H60B H 0.4256 0.3304 0.6175 0.065 Uiso 1 1 calc R . .
H60C H 0.5530 0.3003 0.6494 0.065 Uiso 1 1 calc R . .
C61A C 0.175(2) 0.2351(7) 0.479(3) 0.0431(5) Uani 0.308(10) 1 d PD A 3
H61A H 0.1189 0.2245 0.3868 0.065 Uiso 0.308(10) 1 calc PR A 3
H61B H 0.1175 0.2528 0.5052 0.065 Uiso 0.308(10) 1 calc PR A 3
H61C H 0.2102 0.2127 0.5441 0.065 Uiso 0.308(10) 1 calc PR A 3
C62A C 0.479(2) 0.2227(7) 0.511(3) 0.0431(5) Uani 0.308(10) 1 d PD A 3
H62A H 0.4542 0.2081 0.4253 0.065 Uiso 0.308(10) 1 calc PR A 3
H62B H 0.4815 0.2039 0.5815 0.065 Uiso 0.308(10) 1 calc PR A 3
H62C H 0.5699 0.2354 0.5408 0.065 Uiso 0.308(10) 1 calc PR A 3
C61B C 0.1493(10) 0.2629(4) 0.4933(12) 0.0431(5) Uani 0.692(10) 1 d PD A 4
H61D H 0.1149 0.2350 0.4757 0.065 Uiso 0.692(10) 1 calc PR A 4
H61E H 0.0812 0.2809 0.4250 0.065 Uiso 0.692(10) 1 calc PR A 4
H61F H 0.1635 0.2711 0.5850 0.065 Uiso 0.692(10) 1 calc PR A 4
C62B C 0.4143(13) 0.2120(3) 0.4951(12) 0.0431(5) Uani 0.692(10) 1 d PD A 4
H62D H 0.3413 0.1929 0.4393 0.065 Uiso 0.692(10) 1 calc PR A 4
H62E H 0.4561 0.2032 0.5909 0.065 Uiso 0.692(10) 1 calc PR A 4
H62F H 0.4857 0.2129 0.4624 0.065 Uiso 0.692(10) 1 calc PR A 4
C16 C 1.0255(6) 0.57106(18) -0.2181(6) 0.0212(12) Uani 1 1 d U . .
H16A H 0.9291 0.5697 -0.2914 0.025 Uiso 1 1 calc R . .
H16B H 1.0584 0.5433 -0.1860 0.025 Uiso 1 1 calc R . .
C15 C 1.1202(7) 0.5920(2) -0.2686(7) 0.0322(14) Uani 1 1 d U . .
H15C H 1.1688 0.5719 -0.2993 0.039 Uiso 1 1 calc R . .
H15D H 1.0667 0.6104 -0.3455 0.039 Uiso 1 1 calc R . .
C13 C 1.1792(6) 0.6111(2) -0.0352(7) 0.0287(14) Uani 1 1 d U . .
H13A H 1.2384 0.5912 0.0338 0.034 Uiso 1 1 calc R . .
H13B H 1.1856 0.6373 0.0109 0.034 Uiso 1 1 calc R . .
C14 C 1.2230(8) 0.6154(2) -0.1453(7) 0.0416(15) Uani 1 1 d U . .
H14A H 1.3178 0.6045 -0.1150 0.050 Uiso 1 1 calc R . .
H14B H 1.2232 0.6443 -0.1692 0.050 Uiso 1 1 calc R . .
C37 C 1.0990(5) 0.41713(18) 0.2820(6) 0.0184(13) Uani 1 1 d U C .
H37A H 1.1079 0.4469 0.2800 0.022 Uiso 1 1 calc R . .
H37B H 1.1337 0.4048 0.2204 0.022 Uiso 1 1 calc R . .
C38 C 1.1787(6) 0.40073(19) 0.4292(6) 0.0259(15) Uani 1 1 d U . .
H38A H 1.2754 0.3937 0.4496 0.031 Uiso 1 1 calc R B 5
H38B H 1.1799 0.4208 0.4973 0.031 Uiso 1 1 calc R B 5
C39A C 1.0998(15) 0.3648(5) 0.4292(15) 0.020(3) Uani 0.498(19) 1 d PU C 5
H39A H 1.1206 0.3566 0.5236 0.024 Uiso 0.498(19) 1 calc PR C 5
H39B H 1.1203 0.3420 0.3824 0.024 Uiso 0.498(19) 1 calc PR C 5
C40A C 0.9527(16) 0.3782(5) 0.3524(18) 0.020(3) Uani 0.498(19) 1 d PU C 5
H40A H 0.9217 0.3931 0.4127 0.024 Uiso 0.498(19) 1 calc PR C 5
H40B H 0.8903 0.3548 0.3117 0.024 Uiso 0.498(19) 1 calc PR C 5
C39B C 1.0603(16) 0.3782(5) 0.4529(15) 0.023(3) Uani 0.502(19) 1 d PU C 6
H39C H 1.0979 0.3543 0.5127 0.028 Uiso 0.502(19) 1 calc PR C 6
H39D H 1.0173 0.3966 0.4949 0.028 Uiso 0.502(19) 1 calc PR C 6
C40B C 0.9543(16) 0.3655(5) 0.3077(17) 0.018(3) Uani 0.502(19) 1 d PU C 6
H40C H 0.9881 0.3430 0.2706 0.022 Uiso 0.502(19) 1 calc PR C 6
H40D H 0.8622 0.3589 0.3022 0.022 Uiso 0.502(19) 1 calc PR C 6






_geom_special_details            
;

 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell s.u.'s are taken

 into account individually in the estimation of s.u.'s in distances, angles

 and torsion angles; correlations between s.u.'s in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell s.u.'s is used for estimating s.u.'s 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
































































































































































































































C1 C2 1.359(7) . ?
C1 C8A 1.446(7) . ?
C1 C29 1.500(7) . ?
C2 C3 1.417(8) . ?
C2 N1 1.450(7) . ?
C3 C4 1.382(8) . ?
C3 H49 0.9500 . ?
C4 C4A 1.399(8) . ?
C4 H48 0.9500 . ?
C4A C8A 1.420(8) . ?
C4A C5 1.421(8) . ?
C5 C6 1.373(9) . ?
C5 H46 0.9500 . ?
C6 C7 1.403(8) . ?
C6 H47 0.9500 . ?
C7 C8 1.367(7) . ?
C7 H45 0.9500 . ?
C8 C8A 1.398(8) . ?
C8 H44 0.9500 . ?
C9 N2 1.489(7) . ?
C9 C10 1.528(8) . ?
C9 H69 0.9900 . ?
C9 H70 0.9900 . ?
C10 C11 1.528(9) . ?
C10 H67 0.9900 . ?
C10 H68 0.9900 . ?
C11 C12 1.539(7) . ?
C11 H65 0.9900 . ?
C11 H66 0.9900 . ?
C12 N2 1.484(7) . ?
C12 H63 0.9900 . ?
C12 H64 0.9900 . ?
C17 N5 1.487(7) . ?
C17 C18 1.519(9) . ?
C17 H77 0.9900 . ?
C17 H78 0.9900 . ?
C18 C19 1.492(10) . ?
C18 H71 0.9900 . ?
C18 H72 0.9900 . ?
C19 C20 1.504(8) . ?
C19 H73 0.9900 . ?
C19 H76 0.9900 . ?
C20 N5 1.474(8) . ?
C20 H74 0.9900 . ?
C20 H75 0.9900 . ?
C21 N6 1.479(7) . ?
C21 C22 1.533(8) . ?
C21 H86 0.9900 . ?
C21 H87 0.9900 . ?
C22 C23 1.521(9) . ?
C22 H3 0.9900 . ?
C22 H91 0.9900 . ?
C23 C24 1.521(9) . ?
C23 H89 0.9900 . ?
C23 H90 0.9900 . ?
C24 N6 1.472(7) . ?
C24 H4 0.9900 . ?
C24 H88 0.9900 . ?
C25 N7 1.477(8) . ?
C25 C26 1.522(9) . ?
C25 H79 0.9900 . ?
C25 H80 0.9900 . ?
C26 C27 1.524(9) . ?
C26 H81 0.9900 . ?
C26 H82 0.9900 . ?
C27 C28 1.538(9) . ?
C27 H1 0.9900 . ?
C27 H83 0.9900 . ?
C28 N7 1.475(7) . ?
C28 H84 0.9900 . ?
C28 H85 0.9900 . ?
C29 C30 1.405(7) . ?
C29 C36A 1.418(7) . ?
C30 C31 1.410(7) . ?
C30 N8 1.414(7) . ?
C31 C32 1.356(8) . ?
C31 H38 0.9500 . ?
C32 C32A 1.426(8) . ?
C32 H39 0.9500 . ?
C32A C36A 1.416(7) . ?
C32A C33 1.418(8) . ?
C33 C34 1.357(8) . ?
C33 H40 0.9500 . ?
C34 C35 1.402(8) . ?
C34 H43 0.9500 . ?
C35 C36 1.368(8) . ?
C35 H42 0.9500 . ?
C36 C36A 1.421(7) . ?
C36 H41 0.9500 . ?
C41 N10 1.481(8) . ?
C41 C42 1.499(10) . ?
C41 H11 0.9900 . ?
C41 H12 0.9900 . ?
C42 C43 1.526(10) . ?
C42 H9 0.9900 . ?
C42 H10 0.9900 . ?
C43 C44 1.520(9) . ?
C43 H7 0.9900 . ?
C43 H8 0.9900 . ?
C44 N10 1.486(8) . ?
C44 H5 0.9900 . ?
C44 H6 0.9900 . ?
C45 N12 1.489(7) . ?
C45 C46 1.544(8) . ?
C45 H26 0.9900 . ?
C45 H27 0.9900 . ?
C46 C47 1.509(9) . ?
C46 H24 0.9900 . ?
C46 H25 0.9900 . ?
C47 C48 1.520(9) . ?
C47 H22 0.9900 . ?
C47 H23 0.9900 . ?
C48 N12 1.486(7) . ?
C48 H20 0.9900 . ?
C48 H21 0.9900 . ?
C49 N13 1.461(7) . ?
C49 C50 1.496(9) . ?
C49 H18 0.9900 . ?
C49 H19 0.9900 . ?
C50 C51 1.488(10) . ?
C50 H15A 0.9900 . ?
C50 H15B 0.9900 . ?
C51 C52 1.509(9) . ?
C51 H15 0.9900 . ?
C51 H16 0.9900 . ?
C52 N13 1.501(7) . ?
C52 H13 0.9900 . ?
C52 H14 0.9900 . ?
C53 N14 1.483(7) . ?
C53 C54 1.525(9) . ?
C53 H30 0.9900 . ?
C53 H31 0.9900 . ?
C54 C55 1.510(9) . ?
C54 H2 0.9900 . ?
C54 H29 0.9900 . ?
C55 C56 1.544(8) . ?
C55 H28 0.9900 . ?
C55 H32 0.9900 . ?
C56 N14 1.465(7) . ?
C56 H33 0.9900 . ?
C56 H34 0.9900 . ?
C57 Al1 1.988(6) . ?
C57 H53 0.9800 . ?
C57 H54 0.9800 . ?
C57 H55 0.9800 . ?
C58 Al1 1.969(6) . ?
C58 H50 0.9800 . ?
C58 H51 0.9800 . ?
C58 H52 0.9800 . ?
N1 P1 1.633(5) . ?
N1 Al1 1.938(5) . ?
N2 P1 1.642(4) . ?
N3 C13 1.475(7) . ?
N3 C16 1.486(7) . ?
N3 P1 1.660(5) . ?
N4 P2 1.558(4) . ?
N4 P1 1.582(5) . ?
N5 P2 1.640(5) . ?
N6 P2 1.631(5) . ?
N7 P2 1.648(5) . ?
N8 P3 1.645(5) . ?
N8 Al1 1.938(5) . ?
N9 C37 1.457(7) . ?
N9 C40B 1.501(14) . ?
N9 C40A 1.509(15) . ?
N9 P3 1.641(5) . ?
N10 P3 1.650(5) . ?
N11 P4 1.548(5) . ?
N11 P3 1.576(5) . ?
N12 P4 1.623(5) . ?
N13 P4 1.625(5) . ?
N14 P4 1.636(5) . ?
Al2 C62B 1.978(9) . ?
Al2 C61A 1.985(13) . ?
Al2 C59 2.015(7) . ?
Al2 C60 2.022(7) . ?
Al2 C61B 2.045(9) . ?
Al2 C62A 2.047(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C16 C15 1.521(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 C14 1.521(9) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C13 C14 1.477(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C37 C38 1.544(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39A 1.460(15) . ?
C38 C39B 1.592(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39A C40A 1.49(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C39B C40B 1.54(2) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?



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




















































































































































































































































































































































































































































C2 C1 C8A 120.1(5) . . ?
C2 C1 C29 120.1(5) . . ?
C8A C1 C29 119.8(5) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 N1 119.4(5) . . ?
C3 C2 N1 119.6(5) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H49 119.9 . . ?
C2 C3 H49 119.9 . . ?
C3 C4 C4A 120.2(5) . . ?
C3 C4 H48 119.9 . . ?
C4A C4 H48 119.9 . . ?
C4 C4A C8A 120.3(5) . . ?
C4 C4A C5 121.0(5) . . ?
C8A C4A C5 118.6(5) . . ?
C6 C5 C4A 120.5(6) . . ?
C6 C5 H46 119.7 . . ?
C4A C5 H46 119.7 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H47 119.8 . . ?
C7 C6 H47 119.8 . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H45 120.0 . . ?
C6 C7 H45 120.0 . . ?
C7 C8 C8A 121.6(5) . . ?
C7 C8 H44 119.2 . . ?
C8A C8 H44 119.2 . . ?
C8 C8A C4A 119.0(5) . . ?
C8 C8A C1 122.8(5) . . ?
C4A C8A C1 118.2(5) . . ?
N2 C9 C10 101.5(4) . . ?
N2 C9 H69 111.5 . . ?
C10 C9 H69 111.5 . . ?
N2 C9 H70 111.5 . . ?
C10 C9 H70 111.5 . . ?
H69 C9 H70 109.3 . . ?
C11 C10 C9 102.7(5) . . ?
C11 C10 H67 111.2 . . ?
C9 C10 H67 111.2 . . ?
C11 C10 H68 111.2 . . ?
C9 C10 H68 111.2 . . ?
H67 C10 H68 109.1 . . ?
C10 C11 C12 102.0(5) . . ?
C10 C11 H65 111.4 . . ?
C12 C11 H65 111.4 . . ?
C10 C11 H66 111.4 . . ?
C12 C11 H66 111.4 . . ?
H65 C11 H66 109.2 . . ?
N2 C12 C11 104.4(4) . . ?
N2 C12 H63 110.9 . . ?
C11 C12 H63 110.9 . . ?
N2 C12 H64 110.9 . . ?
C11 C12 H64 110.9 . . ?
H63 C12 H64 108.9 . . ?
N5 C17 C18 104.7(5) . . ?
N5 C17 H77 110.8 . . ?
C18 C17 H77 110.8 . . ?
N5 C17 H78 110.8 . . ?
C18 C17 H78 110.8 . . ?
H77 C17 H78 108.9 . . ?
C19 C18 C17 103.2(5) . . ?
C19 C18 H71 111.1 . . ?
C17 C18 H71 111.1 . . ?
C19 C18 H72 111.1 . . ?
C17 C18 H72 111.1 . . ?
H71 C18 H72 109.1 . . ?
C18 C19 C20 104.1(6) . . ?
C18 C19 H73 110.9 . . ?
C20 C19 H73 110.9 . . ?
C18 C19 H76 110.9 . . ?
C20 C19 H76 110.9 . . ?
H73 C19 H76 109.0 . . ?
N5 C20 C19 104.4(5) . . ?
N5 C20 H74 110.9 . . ?
C19 C20 H74 110.9 . . ?
N5 C20 H75 110.9 . . ?
C19 C20 H75 110.9 . . ?
H74 C20 H75 108.9 . . ?
N6 C21 C22 103.0(5) . . ?
N6 C21 H86 111.2 . . ?
C22 C21 H86 111.2 . . ?
N6 C21 H87 111.2 . . ?
C22 C21 H87 111.2 . . ?
H86 C21 H87 109.1 . . ?
C23 C22 C21 104.4(5) . . ?
C23 C22 H3 110.9 . . ?
C21 C22 H3 110.9 . . ?
C23 C22 H91 110.9 . . ?
C21 C22 H91 110.9 . . ?
H3 C22 H91 108.9 . . ?
C22 C23 C24 102.0(5) . . ?
C22 C23 H89 111.4 . . ?
C24 C23 H89 111.4 . . ?
C22 C23 H90 111.4 . . ?
C24 C23 H90 111.4 . . ?
H89 C23 H90 109.2 . . ?
N6 C24 C23 102.9(5) . . ?
N6 C24 H4 111.2 . . ?
C23 C24 H4 111.2 . . ?
N6 C24 H88 111.2 . . ?
C23 C24 H88 111.2 . . ?
H4 C24 H88 109.1 . . ?
N7 C25 C26 104.9(5) . . ?
N7 C25 H79 110.8 . . ?
C26 C25 H79 110.8 . . ?
N7 C25 H80 110.8 . . ?
C26 C25 H80 110.8 . . ?
H79 C25 H80 108.8 . . ?
C25 C26 C27 103.3(6) . . ?
C25 C26 H81 111.1 . . ?
C27 C26 H81 111.1 . . ?
C25 C26 H82 111.1 . . ?
C27 C26 H82 111.1 . . ?
H81 C26 H82 109.1 . . ?
C26 C27 C28 103.2(5) . . ?
C26 C27 H1 111.1 . . ?
C28 C27 H1 111.1 . . ?
C26 C27 H83 111.1 . . ?
C28 C27 H83 111.1 . . ?
H1 C27 H83 109.1 . . ?
N7 C28 C27 102.2(5) . . ?
N7 C28 H84 111.3 . . ?
C27 C28 H84 111.3 . . ?
N7 C28 H85 111.3 . . ?
C27 C28 H85 111.3 . . ?
H84 C28 H85 109.2 . . ?
C30 C29 C36A 120.5(5) . . ?
C30 C29 C1 119.1(5) . . ?
C36A C29 C1 120.2(5) . . ?
C29 C30 C31 118.6(5) . . ?
C29 C30 N8 121.4(5) . . ?
C31 C30 N8 119.8(5) . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H38 119.2 . . ?
C30 C31 H38 119.2 . . ?
C31 C32 C32A 121.4(5) . . ?
C31 C32 H39 119.3 . . ?
C32A C32 H39 119.3 . . ?
C36A C32A C33 119.5(5) . . ?
C36A C32A C32 118.1(5) . . ?
C33 C32A C32 122.4(5) . . ?
C34 C33 C32A 121.8(6) . . ?
C34 C33 H40 119.1 . . ?
C32A C33 H40 119.1 . . ?
C33 C34 C35 118.8(6) . . ?
C33 C34 H43 120.6 . . ?
C35 C34 H43 120.6 . . ?
C36 C35 C34 121.4(6) . . ?
C36 C35 H42 119.3 . . ?
C34 C35 H42 119.3 . . ?
C35 C36 C36A 121.1(5) . . ?
C35 C36 H41 119.5 . . ?
C36A C36 H41 119.5 . . ?
C32A C36A C29 119.9(5) . . ?
C32A C36A C36 117.4(5) . . ?
C29 C36A C36 122.7(5) . . ?
N10 C41 C42 105.4(6) . . ?
N10 C41 H11 110.7 . . ?
C42 C41 H11 110.7 . . ?
N10 C41 H12 110.7 . . ?
C42 C41 H12 110.7 . . ?
H11 C41 H12 108.8 . . ?
C41 C42 C43 105.8(6) . . ?
C41 C42 H9 110.6 . . ?
C43 C42 H9 110.6 . . ?
C41 C42 H10 110.6 . . ?
C43 C42 H10 110.6 . . ?
H9 C42 H10 108.7 . . ?
C44 C43 C42 101.8(6) . . ?
C44 C43 H7 111.4 . . ?
C42 C43 H7 111.4 . . ?
C44 C43 H8 111.4 . . ?
C42 C43 H8 111.4 . . ?
H7 C43 H8 109.3 . . ?
N10 C44 C43 101.5(5) . . ?
N10 C44 H5 111.5 . . ?
C43 C44 H5 111.5 . . ?
N10 C44 H6 111.5 . . ?
C43 C44 H6 111.5 . . ?
H5 C44 H6 109.3 . . ?
N12 C45 C46 103.5(5) . . ?
N12 C45 H26 111.1 . . ?
C46 C45 H26 111.1 . . ?
N12 C45 H27 111.1 . . ?
C46 C45 H27 111.1 . . ?
H26 C45 H27 109.0 . . ?
C47 C46 C45 103.1(5) . . ?
C47 C46 H24 111.1 . . ?
C45 C46 H24 111.1 . . ?
C47 C46 H25 111.1 . . ?
C45 C46 H25 111.1 . . ?
H24 C46 H25 109.1 . . ?
C46 C47 C48 102.7(5) . . ?
C46 C47 H22 111.2 . . ?
C48 C47 H22 111.2 . . ?
C46 C47 H23 111.2 . . ?
C48 C47 H23 111.2 . . ?
H22 C47 H23 109.1 . . ?
N12 C48 C47 102.7(5) . . ?
N12 C48 H20 111.2 . . ?
C47 C48 H20 111.2 . . ?
N12 C48 H21 111.2 . . ?
C47 C48 H21 111.2 . . ?
H20 C48 H21 109.1 . . ?
N13 C49 C50 102.4(5) . . ?
N13 C49 H18 111.3 . . ?
C50 C49 H18 111.3 . . ?
N13 C49 H19 111.3 . . ?
C50 C49 H19 111.3 . . ?
H18 C49 H19 109.2 . . ?
C51 C50 C49 103.8(5) . . ?
C51 C50 H15A 111.0 . . ?
C49 C50 H15A 111.0 . . ?
C51 C50 H15B 111.0 . . ?
C49 C50 H15B 111.0 . . ?
H15A C50 H15B 109.0 . . ?
C50 C51 C52 106.3(5) . . ?
C50 C51 H15 110.5 . . ?
C52 C51 H15 110.5 . . ?
C50 C51 H16 110.5 . . ?
C52 C51 H16 110.5 . . ?
H15 C51 H16 108.7 . . ?
N13 C52 C51 103.9(5) . . ?
N13 C52 H13 111.0 . . ?
C51 C52 H13 111.0 . . ?
N13 C52 H14 111.0 . . ?
C51 C52 H14 111.0 . . ?
H13 C52 H14 109.0 . . ?
N14 C53 C54 102.9(5) . . ?
N14 C53 H30 111.2 . . ?
C54 C53 H30 111.2 . . ?
N14 C53 H31 111.2 . . ?
C54 C53 H31 111.2 . . ?
H30 C53 H31 109.1 . . ?
C55 C54 C53 105.6(5) . . ?
C55 C54 H2 110.6 . . ?
C53 C54 H2 110.6 . . ?
C55 C54 H29 110.6 . . ?
C53 C54 H29 110.6 . . ?
H2 C54 H29 108.8 . . ?
C54 C55 C56 101.4(5) . . ?
C54 C55 H28 111.5 . . ?
C56 C55 H28 111.5 . . ?
C54 C55 H32 111.5 . . ?
C56 C55 H32 111.5 . . ?
H28 C55 H32 109.3 . . ?
N14 C56 C55 103.0(5) . . ?
N14 C56 H33 111.2 . . ?
C55 C56 H33 111.2 . . ?
N14 C56 H34 111.2 . . ?
C55 C56 H34 111.2 . . ?
H33 C56 H34 109.1 . . ?
Al1 C57 H53 109.5 . . ?
Al1 C57 H54 109.5 . . ?
H53 C57 H54 109.5 . . ?
Al1 C57 H55 109.5 . . ?
H53 C57 H55 109.5 . . ?
H54 C57 H55 109.5 . . ?
Al1 C58 H50 109.5 . . ?
Al1 C58 H51 109.5 . . ?
H50 C58 H51 109.5 . . ?
Al1 C58 H52 109.5 . . ?
H50 C58 H52 109.5 . . ?
H51 C58 H52 109.5 . . ?
C2 N1 P1 119.2(4) . . ?
C2 N1 Al1 107.4(3) . . ?
P1 N1 Al1 131.7(3) . . ?
C12 N2 C9 110.3(4) . . ?
C12 N2 P1 121.9(4) . . ?
C9 N2 P1 122.2(4) . . ?
C13 N3 C16 105.3(5) . . ?
C13 N3 P1 122.5(4) . . ?
C16 N3 P1 122.0(4) . . ?
P2 N4 P1 143.0(3) . . ?
C20 N5 C17 109.0(5) . . ?
C20 N5 P2 119.7(4) . . ?
C17 N5 P2 125.7(4) . . ?
C24 N6 C21 111.3(4) . . ?
C24 N6 P2 124.3(4) . . ?
C21 N6 P2 124.4(4) . . ?
C28 N7 C25 111.0(5) . . ?
C28 N7 P2 123.9(4) . . ?
C25 N7 P2 123.0(4) . . ?
C30 N8 P3 117.9(4) . . ?
C30 N8 Al1 117.1(3) . . ?
P3 N8 Al1 125.0(3) . . ?
C37 N9 C40B 109.0(7) . . ?
C37 N9 C40A 108.5(7) . . ?
C37 N9 P3 125.2(4) . . ?
C40B N9 P3 119.0(7) . . ?
C40A N9 P3 126.2(7) . . ?
C41 N10 C44 107.6(5) . . ?
C41 N10 P3 121.3(5) . . ?
C44 N10 P3 118.9(4) . . ?
P4 N11 P3 161.7(3) . . ?
C48 N12 C45 110.1(4) . . ?
C48 N12 P4 126.9(4) . . ?
C45 N12 P4 123.0(4) . . ?
C49 N13 C52 108.3(4) . . ?
C49 N13 P4 128.3(4) . . ?
C52 N13 P4 122.2(4) . . ?
C56 N14 C53 111.4(4) . . ?
C56 N14 P4 123.2(4) . . ?
C53 N14 P4 125.2(4) . . ?
N8 Al1 N1 98.2(2) . . ?
N8 Al1 C58 115.8(2) . . ?
N1 Al1 C58 106.1(2) . . ?
N8 Al1 C57 111.8(2) . . ?
N1 Al1 C57 113.0(2) . . ?
C58 Al1 C57 111.2(3) . . ?
C62B Al2 C61A 82.6(8) . . ?
C62B Al2 C59 111.3(4) . . ?
C61A Al2 C59 112.2(8) . . ?
C62B Al2 C60 111.4(4) . . ?
C61A Al2 C60 123.8(8) . . ?
C59 Al2 C60 111.8(3) . . ?
C62B Al2 C61B 110.4(5) . . ?
C61A Al2 C61B 28.4(8) . . ?
C59 Al2 C61B 105.8(4) . . ?
C60 Al2 C61B 105.9(4) . . ?
C62B Al2 C62A 20.7(7) . . ?
C61A Al2 C62A 102.9(11) . . ?
C59 Al2 C62A 106.7(8) . . ?
C60 Al2 C62A 96.2(8) . . ?
C61B Al2 C62A 129.9(9) . . ?
N4 P1 N1 108.9(2) . . ?
N4 P1 N2 118.3(2) . . ?
N1 P1 N2 104.3(2) . . ?
N4 P1 N3 107.6(2) . . ?
N1 P1 N3 116.7(2) . . ?
N2 P1 N3 101.4(2) . . ?
N4 P2 N6 104.8(2) . . ?
N4 P2 N5 112.3(3) . . ?
N6 P2 N5 110.6(3) . . ?
N4 P2 N7 119.5(3) . . ?
N6 P2 N7 106.6(3) . . ?
N5 P2 N7 102.8(3) . . ?
N11 P3 N9 108.4(3) . . ?
N11 P3 N8 113.6(2) . . ?
N9 P3 N8 111.0(2) . . ?
N11 P3 N10 112.4(3) . . ?
N9 P3 N10 107.8(3) . . ?
N8 P3 N10 103.4(3) . . ?
N11 P4 N12 110.8(3) . . ?
N11 P4 N13 109.0(3) . . ?
N12 P4 N13 110.9(3) . . ?
N11 P4 N14 116.5(3) . . ?
N12 P4 N14 106.2(3) . . ?
N13 P4 N14 103.1(2) . . ?
Al2 C59 H59A 109.5 . . ?
Al2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Al2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Al2 C60 H60A 109.5 . . ?
Al2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Al2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Al2 C61A H61A 109.5 . . ?
Al2 C61A H61B 109.5 . . ?
Al2 C61A H61C 109.5 . . ?
Al2 C62A H62A 109.5 . . ?
Al2 C62A H62B 109.5 . . ?
Al2 C62A H62C 109.5 . . ?
Al2 C61B H61D 109.5 . . ?
Al2 C61B H61E 109.5 . . ?
Al2 C61B H61F 109.5 . . ?
Al2 C62B H62D 109.5 . . ?
Al2 C62B H62E 109.5 . . ?
Al2 C62B H62F 109.5 . . ?
N3 C16 C15 103.9(5) . . ?
N3 C16 H16A 111.0 . . ?
C15 C16 H16A 111.0 . . ?
N3 C16 H16B 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C14 C15 C16 104.6(5) . . ?
C14 C15 H15C 110.8 . . ?
C16 C15 H15C 110.8 . . ?
C14 C15 H15D 110.8 . . ?
C16 C15 H15D 110.8 . . ?
H15C C15 H15D 108.9 . . ?
N3 C13 C14 105.5(5) . . ?
N3 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
N3 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 C15 107.5(6) . . ?
C13 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N9 C37 C38 103.8(5) . . ?
N9 C37 H37A 111.0 . . ?
C38 C37 H37A 111.0 . . ?
N9 C37 H37B 111.0 . . ?
C38 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C39A C38 C37 103.3(7) . . ?
C37 C38 C39B 102.6(7) . . ?
C39A C38 H38A 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C39B C38 H38A 133.5 . . ?
C39A C38 H38B 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39B C38 H38B 86.4 . . ?
H38A C38 H38B 109.1 . . ?
C38 C39A C40A 103.4(12) . . ?
C38 C39A H39A 111.1 . . ?
C40A C39A H39A 111.1 . . ?
C38 C39A H39B 111.1 . . ?
C40A C39A H39B 111.1 . . ?
H39A C39A H39B 109.1 . . ?
C39A C40A N9 103.4(12) . . ?
C39A C40A H40A 111.1 . . ?
N9 C40A H40A 111.1 . . ?
C39A C40A H40B 111.1 . . ?
N9 C40A H40B 111.1 . . ?
H40A C40A H40B 109.0 . . ?
C40B C39B C38 103.9(12) . . ?
C40B C39B H39C 111.0 . . ?
C38 C39B H39C 111.0 . . ?
C40B C39B H39D 111.0 . . ?
C38 C39B H39D 111.0 . . ?
H39C C39B H39D 109.0 . . ?
N9 C40B C39B 95.0(12) . . ?
N9 C40B H40C 112.7 . . ?
C39B C40B H40C 112.7 . . ?
N9 C40B H40D 112.7 . . ?
C39B C40B H40D 112.7 . . ?
H40C C40B H40D 110.2 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag















































































































































































































































C8A C1 C2 C3 -3.6(8) . . . . ?
C29 C1 C2 C3 175.4(5) . . . . ?
C8A C1 C2 N1 172.7(5) . . . . ?
C29 C1 C2 N1 -8.2(8) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
N1 C2 C3 C4 -174.9(5) . . . . ?
C2 C3 C4 C4A 0.6(8) . . . . ?
C3 C4 C4A C8A -0.4(8) . . . . ?
C3 C4 C4A C5 176.5(5) . . . . ?
C4 C4A C5 C6 -177.4(5) . . . . ?
C8A C4A C5 C6 -0.5(8) . . . . ?
C4A C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C8 -0.9(9) . . . . ?
C6 C7 C8 C8A 0.8(8) . . . . ?
C7 C8 C8A C4A -0.6(8) . . . . ?
C7 C8 C8A C1 178.4(5) . . . . ?
C4 C4A C8A C8 177.4(5) . . . . ?
C5 C4A C8A C8 0.4(8) . . . . ?
C4 C4A C8A C1 -1.7(8) . . . . ?
C5 C4A C8A C1 -178.6(5) . . . . ?
C2 C1 C8A C8 -175.3(5) . . . . ?
C29 C1 C8A C8 5.6(8) . . . . ?
C2 C1 C8A C4A 3.7(8) . . . . ?
C29 C1 C8A C4A -175.4(5) . . . . ?
N2 C9 C10 C11 40.5(6) . . . . ?
C9 C10 C11 C12 -42.5(6) . . . . ?
C10 C11 C12 N2 27.6(6) . . . . ?
N5 C17 C18 C19 -29.4(7) . . . . ?
C17 C18 C19 C20 38.5(7) . . . . ?
C18 C19 C20 N5 -32.9(7) . . . . ?
N6 C21 C22 C23 26.5(6) . . . . ?
C21 C22 C23 C24 -39.8(6) . . . . ?
C22 C23 C24 N6 37.1(6) . . . . ?
N7 C25 C26 C27 25.8(7) . . . . ?
C25 C26 C27 C28 -38.5(7) . . . . ?
C26 C27 C28 N7 36.1(7) . . . . ?
C2 C1 C29 C30 66.5(7) . . . . ?
C8A C1 C29 C30 -114.4(6) . . . . ?
C2 C1 C29 C36A -109.3(6) . . . . ?
C8A C1 C29 C36A 69.7(7) . . . . ?
C36A C29 C30 C31 1.9(8) . . . . ?
C1 C29 C30 C31 -173.9(5) . . . . ?
C36A C29 C30 N8 177.2(5) . . . . ?
C1 C29 C30 N8 1.3(8) . . . . ?
C29 C30 C31 C32 -1.8(8) . . . . ?
N8 C30 C31 C32 -177.2(5) . . . . ?
C30 C31 C32 C32A 0.1(9) . . . . ?
C31 C32 C32A C36A 1.6(8) . . . . ?
C31 C32 C32A C33 -179.3(5) . . . . ?
C36A C32A C33 C34 0.2(8) . . . . ?
C32 C32A C33 C34 -178.9(5) . . . . ?
C32A C33 C34 C35 0.9(9) . . . . ?
C33 C34 C35 C36 -1.6(9) . . . . ?
C34 C35 C36 C36A 1.1(9) . . . . ?
C33 C32A C36A C29 179.4(5) . . . . ?
C32 C32A C36A C29 -1.5(8) . . . . ?
C33 C32A C36A C36 -0.6(8) . . . . ?
C32 C32A C36A C36 178.5(5) . . . . ?
C30 C29 C36A C32A -0.3(8) . . . . ?
C1 C29 C36A C32A 175.5(5) . . . . ?
C30 C29 C36A C36 179.7(5) . . . . ?
C1 C29 C36A C36 -4.5(8) . . . . ?
C35 C36 C36A C32A 0.0(8) . . . . ?
C35 C36 C36A C29 180.0(5) . . . . ?
N10 C41 C42 C43 10.9(8) . . . . ?
C41 C42 C43 C44 -32.8(8) . . . . ?
C42 C43 C44 N10 41.6(6) . . . . ?
N12 C45 C46 C47 28.6(6) . . . . ?
C45 C46 C47 C48 -41.7(6) . . . . ?
C46 C47 C48 N12 38.4(6) . . . . ?
N13 C49 C50 C51 -39.2(7) . . . . ?
C49 C50 C51 C52 31.6(8) . . . . ?
C50 C51 C52 N13 -11.5(8) . . . . ?
N14 C53 C54 C55 -26.0(7) . . . . ?
C53 C54 C55 C56 38.8(7) . . . . ?
C54 C55 C56 N14 -36.3(6) . . . . ?
C1 C2 N1 P1 115.8(5) . . . . ?
C3 C2 N1 P1 -67.8(6) . . . . ?
C1 C2 N1 Al1 -77.4(5) . . . . ?
C3 C2 N1 Al1 99.0(5) . . . . ?
C11 C12 N2 C9 -2.5(6) . . . . ?
C11 C12 N2 P1 151.6(4) . . . . ?
C10 C9 N2 C12 -23.6(6) . . . . ?
C10 C9 N2 P1 -177.6(4) . . . . ?
C19 C20 N5 C17 14.4(7) . . . . ?
C19 C20 N5 P2 169.5(5) . . . . ?
C18 C17 N5 C20 9.3(6) . . . . ?
C18 C17 N5 P2 -144.0(5) . . . . ?
C23 C24 N6 C21 -21.6(7) . . . . ?
C23 C24 N6 P2 158.1(5) . . . . ?
C22 C21 N6 C24 -2.9(7) . . . . ?
C22 C21 N6 P2 177.3(4) . . . . ?
C27 C28 N7 C25 -20.7(7) . . . . ?
C27 C28 N7 P2 175.7(5) . . . . ?
C26 C25 N7 C28 -3.1(7) . . . . ?
C26 C25 N7 P2 160.7(5) . . . . ?
C29 C30 N8 P3 112.7(5) . . . . ?
C31 C30 N8 P3 -72.1(6) . . . . ?
C29 C30 N8 Al1 -67.8(6) . . . . ?
C31 C30 N8 Al1 107.4(5) . . . . ?
C42 C41 N10 C44 16.1(7) . . . . ?
C42 C41 N10 P3 158.0(5) . . . . ?
C43 C44 N10 C41 -36.5(7) . . . . ?
C43 C44 N10 P3 -179.4(4) . . . . ?
C47 C48 N12 C45 -20.8(6) . . . . ?
C47 C48 N12 P4 158.1(4) . . . . ?
C46 C45 N12 C48 -4.7(6) . . . . ?
C46 C45 N12 P4 176.3(4) . . . . ?
C50 C49 N13 C52 32.8(7) . . . . ?
C50 C49 N13 P4 -159.5(5) . . . . ?
C51 C52 N13 C49 -13.5(7) . . . . ?
C51 C52 N13 P4 178.0(5) . . . . ?
C55 C56 N14 C53 21.6(6) . . . . ?
C55 C56 N14 P4 -162.5(4) . . . . ?
C54 C53 N14 C56 2.2(7) . . . . ?
C54 C53 N14 P4 -173.7(4) . . . . ?
C30 N8 Al1 N1 28.6(4) . . . . ?
P3 N8 Al1 N1 -151.9(3) . . . . ?
C30 N8 Al1 C58 141.0(4) . . . . ?
P3 N8 Al1 C58 -39.6(4) . . . . ?
C30 N8 Al1 C57 -90.3(4) . . . . ?
P3 N8 Al1 C57 89.1(4) . . . . ?
C2 N1 Al1 N8 59.2(4) . . . . ?
P1 N1 Al1 N8 -136.2(3) . . . . ?
C2 N1 Al1 C58 -60.7(4) . . . . ?
P1 N1 Al1 C58 103.9(4) . . . . ?
C2 N1 Al1 C57 177.2(4) . . . . ?
P1 N1 Al1 C57 -18.2(4) . . . . ?
P2 N4 P1 N1 -168.3(5) . . . . ?
P2 N4 P1 N2 -49.6(6) . . . . ?
P2 N4 P1 N3 64.3(6) . . . . ?
C2 N1 P1 N4 -20.1(5) . . . . ?
Al1 N1 P1 N4 176.9(3) . . . . ?
C2 N1 P1 N2 -147.2(4) . . . . ?
Al1 N1 P1 N2 49.7(4) . . . . ?
C2 N1 P1 N3 101.9(4) . . . . ?
Al1 N1 P1 N3 -61.2(4) . . . . ?
C12 N2 P1 N4 -79.0(5) . . . . ?
C9 N2 P1 N4 72.0(5) . . . . ?
C12 N2 P1 N1 42.1(5) . . . . ?
C9 N2 P1 N1 -167.0(4) . . . . ?
C12 N2 P1 N3 163.7(4) . . . . ?
C9 N2 P1 N3 -45.3(5) . . . . ?
C13 N3 P1 N4 36.4(5) . . . . ?
C16 N3 P1 N4 176.4(4) . . . . ?
C13 N3 P1 N1 -86.2(5) . . . . ?
C16 N3 P1 N1 53.8(5) . . . . ?
C13 N3 P1 N2 161.3(5) . . . . ?
C16 N3 P1 N2 -58.7(5) . . . . ?
P1 N4 P2 N6 -174.1(5) . . . . ?
P1 N4 P2 N5 65.7(6) . . . . ?
P1 N4 P2 N7 -54.8(6) . . . . ?
C24 N6 P2 N4 -157.1(5) . . . . ?
C21 N6 P2 N4 22.6(5) . . . . ?
C24 N6 P2 N5 -35.8(6) . . . . ?
C21 N6 P2 N5 143.9(5) . . . . ?
C24 N6 P2 N7 75.3(6) . . . . ?
C21 N6 P2 N7 -105.0(5) . . . . ?
C20 N5 P2 N4 47.2(5) . . . . ?
C17 N5 P2 N4 -162.1(5) . . . . ?
C20 N5 P2 N6 -69.5(5) . . . . ?
C17 N5 P2 N6 81.2(5) . . . . ?
C20 N5 P2 N7 177.0(4) . . . . ?
C17 N5 P2 N7 -32.4(6) . . . . ?
C28 N7 P2 N4 66.7(6) . . . . ?
C25 N7 P2 N4 -95.1(6) . . . . ?
C28 N7 P2 N6 -175.0(5) . . . . ?
C25 N7 P2 N6 23.3(6) . . . . ?
C28 N7 P2 N5 -58.5(6) . . . . ?
C25 N7 P2 N5 139.7(5) . . . . ?
P4 N11 P3 N9 -13.0(12) . . . . ?
P4 N11 P3 N8 -136.9(11) . . . . ?
P4 N11 P3 N10 106.1(12) . . . . ?
C37 N9 P3 N11 -171.8(5) . . . . ?
C40B N9 P3 N11 40.3(9) . . . . ?
C40A N9 P3 N11 12.0(11) . . . . ?
C37 N9 P3 N8 -46.3(6) . . . . ?
C40B N9 P3 N8 165.8(9) . . . . ?
C40A N9 P3 N8 137.4(10) . . . . ?
C37 N9 P3 N10 66.3(5) . . . . ?
C40B N9 P3 N10 -81.6(9) . . . . ?
C40A N9 P3 N10 -110.0(10) . . . . ?
C30 N8 P3 N11 31.9(5) . . . . ?
Al1 N8 P3 N11 -147.6(3) . . . . ?
C30 N8 P3 N9 -90.6(4) . . . . ?
Al1 N8 P3 N9 89.9(3) . . . . ?
C30 N8 P3 N10 154.0(4) . . . . ?
Al1 N8 P3 N10 -25.5(4) . . . . ?
C41 N10 P3 N11 -91.5(5) . . . . ?
C44 N10 P3 N11 46.2(5) . . . . ?
C41 N10 P3 N9 28.0(6) . . . . ?
C44 N10 P3 N9 165.6(4) . . . . ?
C41 N10 P3 N8 145.6(5) . . . . ?
C44 N10 P3 N8 -76.7(5) . . . . ?
P3 N11 P4 N12 87.3(12) . . . . ?
P3 N11 P4 N13 -150.4(11) . . . . ?
P3 N11 P4 N14 -34.3(12) . . . . ?
C48 N12 P4 N11 -25.6(6) . . . . ?
C45 N12 P4 N11 153.1(4) . . . . ?
C48 N12 P4 N13 -146.9(5) . . . . ?
C45 N12 P4 N13 31.9(5) . . . . ?
C48 N12 P4 N14 101.8(5) . . . . ?
C45 N12 P4 N14 -79.5(5) . . . . ?
C49 N13 P4 N11 156.1(5) . . . . ?
C52 N13 P4 N11 -37.8(5) . . . . ?
C49 N13 P4 N12 -81.7(6) . . . . ?
C52 N13 P4 N12 84.4(5) . . . . ?
C49 N13 P4 N14 31.6(6) . . . . ?
C52 N13 P4 N14 -162.2(5) . . . . ?
C56 N14 P4 N11 -59.2(5) . . . . ?
C53 N14 P4 N11 116.2(5) . . . . ?
C56 N14 P4 N12 176.9(4) . . . . ?
C53 N14 P4 N12 -7.7(6) . . . . ?
C56 N14 P4 N13 60.1(5) . . . . ?
C53 N14 P4 N13 -124.4(5) . . . . ?
C13 N3 C16 C15 -36.5(6) . . . . ?
P1 N3 C16 C15 177.8(4) . . . . ?
N3 C16 C15 C14 25.3(7) . . . . ?
C16 N3 C13 C14 33.4(7) . . . . ?
P1 N3 C13 C14 179.0(5) . . . . ?
N3 C13 C14 C15 -17.0(8) . . . . ?
C16 C15 C14 C13 -5.3(8) . . . . ?
C40B N9 C37 C38 -34.1(10) . . . . ?
C40A N9 C37 C38 -7.8(10) . . . . ?
P3 N9 C37 C38 175.3(4) . . . . ?
N9 C37 C38 C39A 30.9(10) . . . . ?
N9 C37 C38 C39B 2.7(9) . . . . ?
C37 C38 C39A C40A -42.1(16) . . . . ?
C39B C38 C39A C40A 49.6(18) . . . . ?
C38 C39A C40A N9 37.0(19) . . . . ?
C37 N9 C40A C39A -17.4(17) . . . . ?
C40B N9 C40A C39A 78(3) . . . . ?
P3 N9 C40A C39A 159.4(10) . . . . ?
C39A C38 C39B C40B -67.3(19) . . . . ?
C37 C38 C39B C40B 27.5(15) . . . . ?
C37 N9 C40B C39B 49.9(15) . . . . ?
C40A N9 C40B C39B -43(2) . . . . ?
P3 N9 C40B C39B -157.4(10) . . . . ?
C38 C39B C40B N9 -44.9(16) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.568

_refine_diff_density_min         -0.559

_refine_diff_density_rms         0.108
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p2nme2br2






_database_code_depnum_ccdc_archive 'CCDC 977140'
_audit_contact_author            'Joerg Sundermeyer'


_audit_creation_method           SHELXL-97


_chemical_name_systematic        
;

[tris(pyrrolidinyl)phosphazenyl]bis(pyrrolidinyl)bromophosphonium bromide
;
_chemical_name_common            '(Pyr)3P=N-P(Pyr)2Br2 (1)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C10 H30 Br N6 P2, Br'

_chemical_formula_sum            
'C10 H30 Br2 N6 P2'

_chemical_formula_weight         456.16



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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_space_group_name_Hall  '-P 1'


loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   8.1153(5)

_cell_length_b                   9.5111(6)

_cell_length_c                   13.1754(9)

_cell_angle_alpha                108.141(5)

_cell_angle_beta                 92.459(5)

_cell_angle_gamma                94.663(5)

_cell_volume                     960.71(11)

_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    12209

_cell_measurement_theta_min      1.63

_cell_measurement_theta_max      26.66



_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.22

_exptl_crystal_size_min          0.19

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.577

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             464

_exptl_absorpt_coefficient_mu    4.387

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.2588

_exptl_absorpt_correction_T_max  0.5252

_exptl_absorpt_process_details   
;

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]

;



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      100(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  'STOE IPDS 2T'

_diffrn_measurement_method       'rotation method'

_diffrn_detector_area_resol_mean 6.67

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            11610

_diffrn_reflns_av_R_equivalents  0.0440

_diffrn_reflns_av_sigmaI/netI    0.0354

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -12

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         1.63

_diffrn_reflns_theta_max         26.65

_reflns_number_total             4040

_reflns_number_gt                3582

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'STOE X-AREA'

_computing_cell_refinement       'STOE X-AREA'

_computing_data_reduction        'STOE X-RED'

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    
;
K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
;

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_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 > 2σ(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)+(0.0381P)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_number_reflns         4040

_refine_ls_number_parameters     191

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0313

_refine_ls_R_factor_gt           0.0258

_refine_ls_wR_factor_ref         0.0599

_refine_ls_wR_factor_gt          0.0583

_refine_ls_goodness_of_fit_ref   1.011

_refine_ls_restrained_S_all      1.011

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


















































Br1 Br 0.57324(2) -0.02852(2) 0.765635(16) 0.02013(7) Uani 1 1 d . . .
Br2 Br 0.26453(2) 0.67544(2) 0.686422(15) 0.01935(7) Uani 1 1 d . . .
P1 P 0.71121(6) 0.33299(6) 0.69266(4) 0.01382(11) Uani 1 1 d . . .
P2 P 0.76112(6) 0.16136(6) 0.84094(4) 0.01497(11) Uani 1 1 d . . .
N1 N 0.7845(2) 0.5065(2) 0.72096(13) 0.0188(4) Uani 1 1 d . . .
N4 N 0.7362(2) 0.2967(2) 0.80205(13) 0.0186(4) Uani 1 1 d . . .
N2 N 0.8079(2) 0.2438(2) 0.58954(13) 0.0164(3) Uani 1 1 d . . .
N6 N 0.7449(2) 0.2105(2) 0.97036(13) 0.0181(4) Uani 1 1 d . . .
N3 N 0.5153(2) 0.2905(2) 0.65019(13) 0.0172(4) Uani 1 1 d . . .
N5 N 0.9389(2) 0.0872(2) 0.82439(13) 0.0185(4) Uani 1 1 d . . .
C6 C 0.3842(3) 0.2972(3) 0.72410(17) 0.0215(4) Uani 1 1 d . . .
H6A H 0.3284 0.3846 0.7312 0.032 Uiso 1 1 calc R . .
H6B H 0.4321 0.3008 0.7929 0.032 Uiso 1 1 calc R . .
H6C H 0.3061 0.2105 0.6967 0.032 Uiso 1 1 calc R . .
C10 C 0.7604(3) 0.0965(3) 1.02376(17) 0.0229(5) Uani 1 1 d . . .
H10A H 0.7849 0.1441 1.0992 0.034 Uiso 1 1 calc R . .
H10B H 0.8481 0.0376 0.9949 0.034 Uiso 1 1 calc R . .
H10C H 0.6580 0.0336 1.0119 0.034 Uiso 1 1 calc R . .
C5 C 0.4528(3) 0.3077(3) 0.54843(16) 0.0189(4) Uani 1 1 d . . .
H5A H 0.3724 0.2256 0.5121 0.028 Uiso 1 1 calc R . .
H5B H 0.5433 0.3097 0.5041 0.028 Uiso 1 1 calc R . .
H5C H 0.4021 0.3990 0.5628 0.028 Uiso 1 1 calc R . .
C4 C 0.7421(3) 0.0993(2) 0.51460(16) 0.0189(4) Uani 1 1 d . . .
H4A H 0.7219 0.1084 0.4447 0.028 Uiso 1 1 calc R . .
H4B H 0.6402 0.0663 0.5383 0.028 Uiso 1 1 calc R . .
H4C H 0.8210 0.0284 0.5116 0.028 Uiso 1 1 calc R . .
C7 C 1.0841(3) 0.1896(3) 0.88048(18) 0.0281(5) Uani 1 1 d . . .
H7A H 1.1797 0.1354 0.8762 0.042 Uiso 1 1 calc R . .
H7B H 1.0635 0.2344 0.9542 0.042 Uiso 1 1 calc R . .
H7C H 1.1036 0.2658 0.8475 0.042 Uiso 1 1 calc R . .
C1 C 0.8278(3) 0.6088(3) 0.82804(18) 0.0314(5) Uani 1 1 d . . .
H1A H 0.9323 0.6646 0.8293 0.047 Uiso 1 1 calc R . .
H1B H 0.8359 0.5538 0.8777 0.047 Uiso 1 1 calc R . .
H1C H 0.7437 0.6758 0.8480 0.047 Uiso 1 1 calc R . .
C2 C 0.7687(3) 0.5811(3) 0.63915(17) 0.0223(4) Uani 1 1 d . . .
H2A H 0.6724 0.6349 0.6496 0.034 Uiso 1 1 calc R . .
H2B H 0.7578 0.5082 0.5693 0.034 Uiso 1 1 calc R . .
H2C H 0.8655 0.6490 0.6451 0.034 Uiso 1 1 calc R . .
C3 C 0.9729(2) 0.2962(3) 0.56650(17) 0.0204(4) Uani 1 1 d . . .
H3A H 1.0487 0.2241 0.5674 0.031 Uiso 1 1 calc R . .
H3B H 1.0109 0.3892 0.6199 0.031 Uiso 1 1 calc R . .
H3C H 0.9669 0.3095 0.4972 0.031 Uiso 1 1 calc R . .
C9 C 0.6272(3) 0.3171(3) 1.01846(18) 0.0307(5) Uani 1 1 d . . .
H9A H 0.5167 0.2678 1.0044 0.046 Uiso 1 1 calc R . .
H9B H 0.6346 0.3968 0.9880 0.046 Uiso 1 1 calc R . .
H9C H 0.6532 0.3566 1.0944 0.046 Uiso 1 1 calc R . .
C8 C 0.9757(3) -0.0068(3) 0.71806(18) 0.0238(5) Uani 1 1 d . . .
H8A H 1.0122 0.0549 0.6763 0.036 Uiso 1 1 calc R . .
H8B H 0.8776 -0.0693 0.6829 0.036 Uiso 1 1 calc R . .
H8C H 1.0614 -0.0676 0.7254 0.036 Uiso 1 1 calc R . .






_geom_special_details            
;

 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell s.u.'s are taken

 into account individually in the estimation of s.u.'s in distances, angles

 and torsion angles; correlations between s.u.'s in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell s.u.'s is used for estimating s.u.'s 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
















































Br1 P2 2.2084(10) . ?
P1 N4 1.5916(17) . ?
P1 N1 1.630(2) . ?
P1 N2 1.6319(18) . ?
P1 N3 1.638(2) . ?
P2 N4 1.5509(19) . ?
P2 N6 1.6359(18) . ?
P2 N5 1.6499(19) . ?
N1 C1 1.452(3) . ?
N1 C2 1.470(3) . ?
N2 C4 1.463(3) . ?
N2 C3 1.467(3) . ?
N6 C9 1.467(3) . ?
N6 C10 1.475(3) . ?
N3 C6 1.465(2) . ?
N3 C5 1.474(2) . ?
N5 C8 1.467(3) . ?
N5 C7 1.475(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
























































































N4 P1 N1 104.81(9) . . ?
N4 P1 N2 119.34(10) . . ?
N1 P1 N2 104.92(9) . . ?
N4 P1 N3 107.92(9) . . ?
N1 P1 N3 117.09(10) . . ?
N2 P1 N3 103.44(9) . . ?
N4 P2 N6 108.86(10) . . ?
N4 P2 N5 119.14(9) . . ?
N6 P2 N5 104.04(9) . . ?
N4 P2 Br1 112.50(8) . . ?
N6 P2 Br1 107.53(7) . . ?
N5 P2 Br1 103.95(8) . . ?
C1 N1 C2 113.39(18) . . ?
C1 N1 P1 125.29(14) . . ?
C2 N1 P1 119.42(15) . . ?
P2 N4 P1 139.12(13) . . ?
C4 N2 C3 113.50(16) . . ?
C4 N2 P1 122.96(13) . . ?
C3 N2 P1 123.45(15) . . ?
C9 N6 C10 113.16(17) . . ?
C9 N6 P2 119.21(14) . . ?
C10 N6 P2 117.84(15) . . ?
C6 N3 C5 111.81(16) . . ?
C6 N3 P1 121.93(14) . . ?
C5 N3 P1 121.18(13) . . ?
C8 N5 C7 111.71(17) . . ?
C8 N5 P2 120.02(14) . . ?
C7 N5 P2 114.24(16) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag




































N4 P1 N1 C1 -11.8(2) . . . . ?
N2 P1 N1 C1 -138.29(19) . . . . ?
N3 P1 N1 C1 107.7(2) . . . . ?
N4 P1 N1 C2 -175.00(16) . . . . ?
N2 P1 N1 C2 58.49(18) . . . . ?
N3 P1 N1 C2 -55.49(18) . . . . ?
N6 P2 N4 P1 -170.03(16) . . . . ?
N5 P2 N4 P1 71.0(2) . . . . ?
Br1 P2 N4 P1 -50.95(19) . . . . ?
N1 P1 N4 P2 -152.64(17) . . . . ?
N2 P1 N4 P2 -35.6(2) . . . . ?
N3 P1 N4 P2 81.88(19) . . . . ?
N4 P1 N2 C4 85.84(18) . . . . ?
N1 P1 N2 C4 -157.21(15) . . . . ?
N3 P1 N2 C4 -33.97(18) . . . . ?
N4 P1 N2 C3 -90.49(18) . . . . ?
N1 P1 N2 C3 26.45(18) . . . . ?
N3 P1 N2 C3 149.70(16) . . . . ?
N4 P2 N6 C9 34.9(2) . . . . ?
N5 P2 N6 C9 162.88(18) . . . . ?
Br1 P2 N6 C9 -87.27(18) . . . . ?
N4 P2 N6 C10 178.46(15) . . . . ?
N5 P2 N6 C10 -53.52(17) . . . . ?
Br1 P2 N6 C10 56.32(16) . . . . ?
N4 P1 N3 C6 28.9(2) . . . . ?
N1 P1 N3 C6 -88.92(18) . . . . ?
N2 P1 N3 C6 156.28(17) . . . . ?
N4 P1 N3 C5 -178.36(16) . . . . ?
N1 P1 N3 C5 63.80(19) . . . . ?
N2 P1 N3 C5 -51.01(19) . . . . ?
N4 P2 N5 C8 -75.60(19) . . . . ?
N6 P2 N5 C8 163.00(16) . . . . ?
Br1 P2 N5 C8 50.55(16) . . . . ?
N4 P2 N5 C7 61.17(17) . . . . ?
N6 P2 N5 C7 -60.23(16) . . . . ?
Br1 P2 N5 C7 -172.68(12) . . . . ?



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.749

_refine_diff_density_min         -0.594

_refine_diff_density_rms         0.108




