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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1034939'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H62 Cl Li N2 O2 P2'
_chemical_formula_weight         839.36

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.3879(18)
_cell_length_b                   14.2429(19)
_cell_length_c                   15.839(2)
_cell_angle_alpha                63.721(6)
_cell_angle_beta                 84.210(6)
_cell_angle_gamma                63.061(7)
_cell_volume                     2395.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3337
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32345
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.68
_reflns_number_total             8943
_reflns_number_gt                4727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0628P)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         8943
_refine_ls_number_parameters     617
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.60420(6) 0.39730(7) 0.18010(6) 0.0435(2) Uani 1 1 d . . .
C1 C 0.7298(2) 0.2618(3) 0.2068(2) 0.0329(7) Uani 1 1 d . . .
P1 P 0.70013(7) 0.15025(7) 0.21767(6) 0.0323(2) Uani 1 1 d . A .
N1 N 0.8100(2) 0.0255(2) 0.25453(17) 0.0329(6) Uani 1 1 d . A .
N2 N 0.9562(2) 0.1721(2) 0.19415(16) 0.0325(6) Uani 1 1 d . A .
Li1 Li 0.9587(5) 0.0191(5) 0.2556(4) 0.0488(15) Uani 1 1 d D . .
O1 O 1.0940(9) -0.1213(8) 0.2845(10) 0.065(2) Uani 0.504(7) 1 d PDU A 1
C44 C 1.1008(8) -0.2465(7) 0.3259(6) 0.071(2) Uani 0.504(7) 1 d PDU A 1
H44A H 1.1680 -0.3073 0.3735 0.085 Uiso 0.504(7) 1 calc PR A 1
H44B H 1.0319 -0.2482 0.3542 0.085 Uiso 0.504(7) 1 calc PR A 1
C45 C 1.1102(12) -0.2600(11) 0.2382(7) 0.102(4) Uani 0.504(7) 1 d PDU A 1
H45A H 1.0346 -0.2248 0.2057 0.153 Uiso 0.504(7) 1 calc PR A 1
H45B H 1.1499 -0.3439 0.2539 0.153 Uiso 0.504(7) 1 calc PR A 1
H45C H 1.1526 -0.2202 0.1967 0.153 Uiso 0.504(7) 1 calc PR A 1
C46 C 1.2046(10) -0.1404(14) 0.3040(10) 0.080(3) Uani 0.504(7) 1 d PDU A 1
H46A H 1.2263 -0.0882 0.2483 0.096 Uiso 0.504(7) 1 calc PR A 1
H46B H 1.2605 -0.2234 0.3221 0.096 Uiso 0.504(7) 1 calc PR A 1
C47 C 1.1968(9) -0.1121(11) 0.3832(9) 0.085(3) Uani 0.504(7) 1 d PDU A 1
H47A H 1.1456 -0.0282 0.3622 0.127 Uiso 0.504(7) 1 calc PR A 1
H47B H 1.2719 -0.1299 0.4054 0.127 Uiso 0.504(7) 1 calc PR A 1
H47C H 1.1677 -0.1592 0.4350 0.127 Uiso 0.504(7) 1 calc PR A 1
O1' O 1.0864(9) -0.1358(9) 0.3049(10) 0.067(3) Uani 0.496(7) 1 d PDU A 2
C44' C 1.0753(9) -0.1843(8) 0.2317(7) 0.082(2) Uani 0.496(7) 1 d PDU A 2
H44C H 1.0005 -0.1347 0.1928 0.098 Uiso 0.496(7) 1 calc PR A 2
H44D H 1.1353 -0.1881 0.1895 0.098 Uiso 0.496(7) 1 calc PR A 2
C45' C 1.0892(11) -0.3007(9) 0.2971(10) 0.111(4) Uani 0.496(7) 1 d PDU A 2
H45D H 1.1696 -0.3547 0.3189 0.166 Uiso 0.496(7) 1 calc PR A 2
H45E H 1.0585 -0.3288 0.2649 0.166 Uiso 0.496(7) 1 calc PR A 2
H45F H 1.0488 -0.2974 0.3517 0.166 Uiso 0.496(7) 1 calc PR A 2
C46' C 1.1921(11) -0.1533(16) 0.3308(10) 0.089(3) Uani 0.496(7) 1 d PDU A 2
H46C H 1.1955 -0.0786 0.2902 0.107 Uiso 0.496(7) 1 calc PR A 2
H46D H 1.2481 -0.2126 0.3113 0.107 Uiso 0.496(7) 1 calc PR A 2
C47' C 1.2347(10) -0.1897(11) 0.4277(8) 0.089(3) Uani 0.496(7) 1 d PDU A 2
H47D H 1.1783 -0.1384 0.4529 0.133 Uiso 0.496(7) 1 calc PR A 2
H47E H 1.3049 -0.1838 0.4270 0.133 Uiso 0.496(7) 1 calc PR A 2
H47F H 1.2493 -0.2714 0.4681 0.133 Uiso 0.496(7) 1 calc PR A 2
C2 C 0.5919(2) 0.1485(3) 0.2961(2) 0.0367(8) Uani 1 1 d . . .
C3 C 0.5818(3) 0.1861(3) 0.3643(2) 0.0488(9) Uani 1 1 d . A .
H3 H 0.6302 0.2162 0.3693 0.059 Uiso 1 1 calc R . .
C4 C 0.5005(4) 0.1803(3) 0.4264(3) 0.0666(12) Uani 1 1 d . . .
H4 H 0.4931 0.2068 0.4732 0.080 Uiso 1 1 calc R A .
C5 C 0.4307(3) 0.1354(4) 0.4190(3) 0.0694(13) Uani 1 1 d . A .
H5 H 0.3749 0.1318 0.4607 0.083 Uiso 1 1 calc R . .
C6 C 0.4420(3) 0.0967(3) 0.3526(3) 0.0613(11) Uani 1 1 d . . .
H6 H 0.3945 0.0652 0.3487 0.074 Uiso 1 1 calc R A .
C7 C 0.5213(3) 0.1025(3) 0.2909(2) 0.0490(9) Uani 1 1 d . A .
H7 H 0.5282 0.0753 0.2446 0.059 Uiso 1 1 calc R . .
C8 C 0.6325(3) 0.1912(3) 0.1041(2) 0.0364(8) Uani 1 1 d . . .
C9 C 0.5206(3) 0.2771(3) 0.0709(2) 0.0491(9) Uani 1 1 d . A .
H9 H 0.4751 0.3081 0.1112 0.059 Uiso 1 1 calc R . .
C10 C 0.4758(4) 0.3171(3) -0.0196(3) 0.0632(11) Uani 1 1 d . . .
H10 H 0.3992 0.3748 -0.0409 0.076 Uiso 1 1 calc R A .
C11 C 0.5401(5) 0.2750(4) -0.0797(3) 0.0724(13) Uani 1 1 d . A .
H11 H 0.5086 0.3046 -0.1427 0.087 Uiso 1 1 calc R . .
C12 C 0.6503(4) 0.1897(4) -0.0482(3) 0.0614(11) Uani 1 1 d . . .
H12 H 0.6950 0.1595 -0.0893 0.074 Uiso 1 1 calc R A .
C13 C 0.6965(3) 0.1473(3) 0.0441(2) 0.0464(9) Uani 1 1 d . A .
H13 H 0.7726 0.0879 0.0658 0.056 Uiso 1 1 calc R . .
C14 C 0.8128(2) -0.0782(3) 0.3327(2) 0.0319(7) Uani 1 1 d . A .
C15 C 0.8489(3) -0.1087(3) 0.4256(2) 0.0376(8) Uani 1 1 d . . .
C16 C 0.8584(3) -0.2140(3) 0.4993(2) 0.0439(9) Uani 1 1 d . A .
H16 H 0.8828 -0.2339 0.5619 0.053 Uiso 1 1 calc R . .
C17 C 0.8341(3) -0.2902(3) 0.4854(2) 0.0462(9) Uani 1 1 d . . .
C18 C 0.7987(3) -0.2589(3) 0.3937(2) 0.0472(9) Uani 1 1 d . A .
H18 H 0.7803 -0.3098 0.3826 0.057 Uiso 1 1 calc R . .
C19 C 0.7890(3) -0.1559(3) 0.3171(2) 0.0377(8) Uani 1 1 d . . .
C20 C 0.8780(3) -0.0304(3) 0.4469(2) 0.0513(10) Uani 1 1 d . A .
H20A H 0.8526 -0.0318 0.5075 0.077 Uiso 1 1 calc R . .
H20B H 0.8403 0.0504 0.3963 0.077 Uiso 1 1 calc R . .
H20C H 0.9599 -0.0587 0.4509 0.077 Uiso 1 1 calc R . .
C21 C 0.8434(4) -0.4042(3) 0.5671(3) 0.0773(13) Uani 1 1 d . A .
H21A H 0.8940 -0.4270 0.6208 0.116 Uiso 1 1 calc R . .
H21B H 0.8736 -0.4666 0.5466 0.116 Uiso 1 1 calc R . .
H21C H 0.7684 -0.3925 0.5865 0.116 Uiso 1 1 calc R . .
C22 C 0.7558(3) -0.1300(3) 0.2183(2) 0.0566(10) Uani 1 1 d . A .
H22A H 0.7446 -0.1945 0.2208 0.085 Uiso 1 1 calc R . .
H22B H 0.8158 -0.1223 0.1791 0.085 Uiso 1 1 calc R . .
H22C H 0.6855 -0.0563 0.1907 0.085 Uiso 1 1 calc R . .
C23 C 0.8194(3) 0.3849(3) 0.0371(2) 0.0382(8) Uani 1 1 d . . .
C24 C 0.7267(3) 0.4145(3) -0.0194(2) 0.0435(9) Uani 1 1 d . A .
H24 H 0.6728 0.3877 0.0093 0.052 Uiso 1 1 calc R . .
C25 C 0.7116(3) 0.4821(3) -0.1163(2) 0.0558(10) Uani 1 1 d . . .
H25 H 0.6479 0.5015 -0.1539 0.067 Uiso 1 1 calc R A .
C26 C 0.7897(4) 0.5215(4) -0.1585(3) 0.0707(12) Uani 1 1 d . A .
H26 H 0.7792 0.5691 -0.2251 0.085 Uiso 1 1 calc R . .
C27 C 0.8829(4) 0.4916(4) -0.1037(3) 0.0745(13) Uani 1 1 d . . .
H27 H 0.9369 0.5179 -0.1330 0.089 Uiso 1 1 calc R A .
C28 C 0.8984(3) 0.4241(3) -0.0074(3) 0.0554(10) Uani 1 1 d . A .
H28 H 0.9632 0.4039 0.0295 0.067 Uiso 1 1 calc R . .
P2 P 0.84140(7) 0.29114(7) 0.16430(6) 0.0334(2) Uani 1 1 d D A .
C29 C 0.8377(19) 0.3770(12) 0.2259(9) 0.042(2) Uani 0.476(15) 1 d PGDU A 1
C30 C 0.8321(15) 0.4884(11) 0.1807(8) 0.046(2) Uani 0.476(15) 1 d PGU A 1
H30 H 0.8194 0.5302 0.1134 0.055 Uiso 0.476(15) 1 calc PR A 1
C31 C 0.8452(10) 0.5386(8) 0.2340(8) 0.051(2) Uani 0.476(15) 1 d PGU A 1
H31 H 0.8414 0.6147 0.2031 0.061 Uiso 0.476(15) 1 calc PR A 1
C32 C 0.8638(8) 0.4775(9) 0.3325(8) 0.052(2) Uani 0.476(15) 1 d PGU A 1
H32 H 0.8727 0.5118 0.3689 0.062 Uiso 0.476(15) 1 calc PR A 1
C33 C 0.8693(11) 0.3661(10) 0.3776(8) 0.052(2) Uani 0.476(15) 1 d PGU A 1
H33 H 0.8820 0.3243 0.4449 0.062 Uiso 0.476(15) 1 calc PR A 1
C34 C 0.8563(16) 0.3159(10) 0.3244(9) 0.0442(19) Uani 0.476(15) 1 d PGU A 1
H34 H 0.8600 0.2398 0.3552 0.053 Uiso 0.476(15) 1 calc PR A 1
C29' C 0.8405(17) 0.3900(11) 0.2090(9) 0.039(2) Uani 0.524(15) 1 d PGDU A 2
C30' C 0.8345(15) 0.5000(10) 0.1510(7) 0.049(2) Uani 0.524(15) 1 d PGU A 2
H30' H 0.8243 0.5303 0.0839 0.059 Uiso 0.524(15) 1 calc PR A 2
C31' C 0.8435(10) 0.5656(8) 0.1910(8) 0.059(2) Uani 0.524(15) 1 d PGU A 2
H31' H 0.8394 0.6408 0.1514 0.070 Uiso 0.524(15) 1 calc PR A 2
C32' C 0.8584(7) 0.5212(9) 0.2891(8) 0.052(2) Uani 0.524(15) 1 d PGU A 2
H32' H 0.8645 0.5660 0.3165 0.063 Uiso 0.524(15) 1 calc PR A 2
C33' C 0.8644(9) 0.4112(9) 0.3472(7) 0.055(2) Uani 0.524(15) 1 d PGU A 2
H33' H 0.8746 0.3808 0.4142 0.066 Uiso 0.524(15) 1 calc PR A 2
C34' C 0.8554(14) 0.3456(8) 0.3071(8) 0.050(2) Uani 0.524(15) 1 d PGU A 2
H34' H 0.8595 0.2704 0.3467 0.060 Uiso 0.524(15) 1 calc PR A 2
C35 C 1.0551(2) 0.1647(3) 0.1481(2) 0.0313(7) Uani 1 1 d . A .
C36 C 1.1388(3) 0.1780(3) 0.1812(2) 0.0350(8) Uani 1 1 d . . .
C37 C 1.2366(3) 0.1628(3) 0.1382(2) 0.0433(9) Uani 1 1 d . A .
H37 H 1.2916 0.1747 0.1598 0.052 Uiso 1 1 calc R . .
C38 C 1.2572(3) 0.1313(3) 0.0651(2) 0.0479(9) Uani 1 1 d . . .
C39 C 1.1746(3) 0.1175(3) 0.0340(2) 0.0449(9) Uani 1 1 d . A .
H39 H 1.1869 0.0962 -0.0166 0.054 Uiso 1 1 calc R . .
C40 C 1.0740(3) 0.1334(3) 0.0734(2) 0.0355(8) Uani 1 1 d . . .
C41 C 1.1245(3) 0.2077(3) 0.2636(2) 0.0499(9) Uani 1 1 d . A .
H41A H 1.1970 0.1952 0.2862 0.075 Uiso 1 1 calc R . .
H41B H 1.0983 0.1569 0.3151 0.075 Uiso 1 1 calc R . .
H41C H 1.0688 0.2903 0.2428 0.075 Uiso 1 1 calc R . .
C42 C 1.3665(3) 0.1113(4) 0.0206(3) 0.0753(13) Uani 1 1 d . A .
H42A H 1.3527 0.1794 -0.0409 0.113 Uiso 1 1 calc R . .
H42B H 1.3939 0.0404 0.0113 0.113 Uiso 1 1 calc R . .
H42C H 1.4233 0.1013 0.0626 0.113 Uiso 1 1 calc R . .
C43 C 0.9887(3) 0.1160(3) 0.0352(3) 0.0543(10) Uani 1 1 d . A .
H43A H 1.0233 0.0786 -0.0066 0.081 Uiso 1 1 calc R . .
H43B H 0.9238 0.1925 -0.0009 0.081 Uiso 1 1 calc R . .
H43C H 0.9636 0.0654 0.0880 0.081 Uiso 1 1 calc R . .
C48 C 0.4398(5) 0.5032(4) 0.3575(4) 0.1126(19) Uani 1 1 d . . .
H48A H 0.3917 0.5133 0.4068 0.169 Uiso 1 1 calc R . .
H48B H 0.4756 0.4204 0.3698 0.169 Uiso 1 1 calc R . .
H48C H 0.3938 0.5526 0.2953 0.169 Uiso 1 1 calc R . .
C49 C 0.5281(4) 0.5383(4) 0.3583(3) 0.0852(14) Uani 1 1 d . . .
H49A H 0.5690 0.4956 0.4230 0.102 Uiso 1 1 calc R . .
H49B H 0.5831 0.5185 0.3147 0.102 Uiso 1 1 calc R . .
O2 O 0.4753(2) 0.6612(3) 0.3288(2) 0.0716(8) Uani 1 1 d . . .
C50 C 0.5501(4) 0.7055(5) 0.3260(4) 0.0951(16) Uani 1 1 d . . .
H50A H 0.6077 0.6851 0.2842 0.114 Uiso 1 1 calc R . .
H50B H 0.5895 0.6683 0.3905 0.114 Uiso 1 1 calc R . .
C51 C 0.4911(5) 0.8342(5) 0.2906(5) 0.135(2) Uani 1 1 d . . .
H51A H 0.4544 0.8714 0.2258 0.202 Uiso 1 1 calc R . .
H51B H 0.5457 0.8624 0.2908 0.202 Uiso 1 1 calc R . .
H51C H 0.4340 0.8546 0.3318 0.202 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.792(3) . ?
C1 P2 1.724(3) . ?
C1 P1 1.740(3) . ?
P1 N1 1.596(3) . ?
P1 C2 1.812(3) . ?
P1 C8 1.821(3) . ?
P1 Li1 3.066(6) . ?
N1 C14 1.434(4) . ?
N1 Li1 1.953(6) . ?
N2 C35 1.429(4) . ?
N2 P2 1.593(2) . ?
N2 Li1 1.939(6) . ?
Li1 O1 1.887(10) . ?
Li1 O1' 1.930(10) . ?
Li1 C14 2.776(6) . ?
Li1 C35 2.778(6) . ?
Li1 C44' 2.779(11) . ?
Li1 P2 3.091(6) . ?
O1 C46 1.420(10) . ?
O1 C44 1.564(12) . ?
C44 C45 1.470(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.459(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O1' C46' 1.392(11) . ?
O1' C44' 1.636(13) . ?
C44' C45' 1.447(11) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' C47' 1.468(11) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C2 C3 1.376(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.357(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.380(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.400(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.391(4) . ?
C15 C20 1.505(4) . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 C21 1.521(5) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C22 1.505(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.391(4) . ?
C23 C28 1.401(4) . ?
C23 P2 1.819(3) . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
P2 C29' 1.830(5) . ?
P2 C29 1.855(5) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29' C30' 1.3900 . ?
C29' C34' 1.3900 . ?
C30' C31' 1.3900 . ?
C30' H30' 0.9500 . ?
C31' C32' 1.3900 . ?
C31' H31' 0.9500 . ?
C32' C33' 1.3900 . ?
C32' H32' 0.9500 . ?
C33' C34' 1.3900 . ?
C33' H33' 0.9500 . ?
C34' H34' 0.9500 . ?
C35 C40 1.402(4) . ?
C35 C36 1.402(4) . ?
C36 C37 1.386(4) . ?
C36 C41 1.511(4) . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 C42 1.521(5) . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C43 1.504(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 C49 1.480(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O2 1.416(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O2 C50 1.393(5) . ?
C50 C51 1.472(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

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
P2 C1 P1 130.92(17) . . ?
P2 C1 Cl1 109.60(16) . . ?
P1 C1 Cl1 112.14(16) . . ?
N1 P1 C1 112.36(13) . . ?
N1 P1 C2 112.27(14) . . ?
C1 P1 C2 107.08(15) . . ?
N1 P1 C8 111.28(14) . . ?
C1 P1 C8 109.08(14) . . ?
C2 P1 C8 104.37(15) . . ?
C1 P1 Li1 79.33(15) . . ?
C2 P1 Li1 132.10(15) . . ?
C8 P1 Li1 118.47(15) . . ?
C14 N1 P1 122.17(19) . . ?
C14 N1 Li1 109.1(2) . . ?
P1 N1 Li1 119.2(2) . . ?
C35 N2 P2 123.4(2) . . ?
C35 N2 Li1 110.2(2) . . ?
P2 N2 Li1 121.9(2) . . ?
O1 Li1 O1' 9.9(9) . . ?
O1 Li1 N2 121.7(5) . . ?
O1' Li1 N2 129.3(5) . . ?
O1 Li1 N1 122.5(5) . . ?
O1' Li1 N1 116.3(5) . . ?
N2 Li1 N1 114.1(3) . . ?
O1 Li1 C14 98.8(5) . . ?
O1' Li1 C14 90.7(5) . . ?
N2 Li1 C14 139.4(3) . . ?
N1 Li1 C14 29.23(13) . . ?
O1 Li1 C35 94.2(5) . . ?
O1' Li1 C35 102.9(5) . . ?
N2 Li1 C35 28.86(12) . . ?
N1 Li1 C35 136.2(3) . . ?
C14 Li1 C35 165.3(2) . . ?
O1 Li1 C44' 32.9(5) . . ?
O1' Li1 C44' 35.2(4) . . ?
N2 Li1 C44' 133.1(3) . . ?
N1 Li1 C44' 96.5(3) . . ?
C14 Li1 C44' 82.4(3) . . ?
C35 Li1 C44' 105.5(3) . . ?
O1 Li1 P1 149.2(4) . . ?
O1' Li1 P1 143.3(5) . . ?
N2 Li1 P1 87.3(2) . . ?
N1 Li1 P1 27.03(11) . . ?
C14 Li1 P1 53.75(12) . . ?
C35 Li1 P1 111.87(19) . . ?
C44' Li1 P1 119.8(3) . . ?
O1 Li1 P2 147.5(5) . . ?
O1' Li1 P2 155.1(5) . . ?
N2 Li1 P2 25.95(11) . . ?
N1 Li1 P2 88.6(2) . . ?
C14 Li1 P2 113.62(19) . . ?
C35 Li1 P2 53.62(12) . . ?
C44' Li1 P2 148.1(3) . . ?
P1 Li1 P2 61.57(11) . . ?
C46 O1 C44 105.8(8) . . ?
C46 O1 Li1 126.7(8) . . ?
C44 O1 Li1 124.4(8) . . ?
C45 C44 O1 99.2(9) . . ?
C45 C44 H44A 111.9 . . ?
O1 C44 H44A 111.9 . . ?
C45 C44 H44B 111.9 . . ?
O1 C44 H44B 111.9 . . ?
H44A C44 H44B 109.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 C47 103.8(9) . . ?
O1 C46 H46A 111.0 . . ?
C47 C46 H46A 111.0 . . ?
O1 C46 H46B 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46' O1' C44' 119.1(10) . . ?
C46' O1' Li1 120.8(9) . . ?
C44' O1' Li1 102.1(7) . . ?
C45' C44' O1' 101.4(10) . . ?
C45' C44' Li1 126.5(8) . . ?
C45' C44' H44C 111.5 . . ?
O1' C44' H44C 111.5 . . ?
Li1 C44' H44C 69.8 . . ?
C45' C44' H44D 111.5 . . ?
O1' C44' H44D 111.5 . . ?
Li1 C44' H44D 118.2 . . ?
H44C C44' H44D 109.3 . . ?
C44' C45' H45D 109.5 . . ?
C44' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C44' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
O1' C46' C47' 124.2(10) . . ?
O1' C46' H46C 106.3 . . ?
C47' C46' H46C 106.3 . . ?
O1' C46' H46D 106.3 . . ?
C47' C46' H46D 106.3 . . ?
H46C C46' H46D 106.4 . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 P1 121.0(3) . . ?
C7 C2 P1 119.8(3) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C13 C8 C9 118.6(3) . . ?
C13 C8 P1 119.4(3) . . ?
C9 C8 P1 121.5(3) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.4(4) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 N1 120.7(3) . . ?
C15 C14 N1 120.3(3) . . ?
C19 C14 Li1 131.8(2) . . ?
C15 C14 Li1 92.4(2) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 C20 119.3(3) . . ?
C14 C15 C20 121.5(3) . . ?
C17 C16 C15 122.7(3) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 117.3(3) . . ?
C16 C17 C21 122.0(3) . . ?
C18 C17 C21 120.6(3) . . ?
C17 C18 C19 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C14 119.4(3) . . ?
C18 C19 C22 119.9(3) . . ?
C14 C19 C22 120.7(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.1(3) . . ?
C24 C23 P2 120.8(3) . . ?
C28 C23 P2 120.9(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
N2 P2 C1 110.73(13) . . ?
N2 P2 C23 111.19(13) . . ?
C1 P2 C23 113.85(15) . . ?
N2 P2 C29' 114.5(6) . . ?
C1 P2 C29' 105.9(6) . . ?
C23 P2 C29' 100.3(4) . . ?
N2 P2 C29 112.4(6) . . ?
C1 P2 C29 100.2(6) . . ?
C23 P2 C29 108.0(4) . . ?
C1 P2 Li1 78.77(14) . . ?
C23 P2 Li1 123.84(15) . . ?
C29' P2 Li1 129.9(5) . . ?
C29 P2 Li1 123.9(5) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P2 124.6(7) . . ?
C34 C29 P2 114.9(7) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C30' C29' C34' 120.0 . . ?
C30' C29' P2 123.7(6) . . ?
C34' C29' P2 116.1(6) . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C33' C34' C29' 120.0 . . ?
C33' C34' H34' 120.0 . . ?
C29' C34' H34' 120.0 . . ?
C40 C35 C36 118.9(3) . . ?
C40 C35 N2 119.6(3) . . ?
C36 C35 N2 121.3(3) . . ?
C40 C35 Li1 96.6(2) . . ?
C36 C35 Li1 126.6(2) . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 C41 119.5(3) . . ?
C35 C36 C41 121.1(3) . . ?
C38 C37 C36 122.6(3) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C37 117.2(3) . . ?
C39 C38 C42 120.8(3) . . ?
C37 C38 C42 122.0(3) . . ?
C38 C39 C40 122.8(3) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C35 119.1(3) . . ?
C39 C40 C43 119.1(3) . . ?
C35 C40 C43 121.8(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C49 C48 108.4(4) . . ?
O2 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
O2 C49 H49B 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C50 O2 C49 114.0(4) . . ?
O2 C50 C51 111.5(4) . . ?
O2 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
O2 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1034940'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H44 B Cl N2 P2'
_chemical_formula_weight         697.00

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.7251(15)
_cell_length_b                   18.239(2)
_cell_length_c                   16.632(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.121(6)
_cell_angle_gamma                90.00
_cell_volume                     3774.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.98

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_process_details   'SADABS (Bruker-AXs)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         micro-focus
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55433
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.13
_diffrn_reflns_theta_max         27.88
_reflns_number_total             8921
_reflns_number_gt                6281
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+1.6479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8921
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34801(4) 0.28498(3) 0.24635(4) 0.04362(15) Uani 1 1 d . . .
C1 C 0.28318(15) 0.37168(10) 0.23981(12) 0.0299(4) Uani 1 1 d . . .
P1 P 0.33300(3) 0.43404(3) 0.17977(3) 0.02460(12) Uani 1 1 d . . .
P2 P 0.21873(3) 0.39099(3) 0.31809(3) 0.02447(12) Uani 1 1 d . . .
N1 N 0.29343(11) 0.51581(8) 0.19942(9) 0.0260(3) Uani 1 1 d . . .
N2 N 0.18254(11) 0.47660(8) 0.30806(9) 0.0252(3) Uani 1 1 d . . .
B1 B 0.26548(17) 0.53480(12) 0.28554(14) 0.0287(5) Uani 1 1 d . . .
H1A H 0.2258(16) 0.5896(12) 0.2791(13) 0.035(5) Uiso 1 1 d . . .
H1B H 0.3425(16) 0.5327(12) 0.3341(13) 0.036(6) Uiso 1 1 d . . .
C2 C 0.47771(14) 0.41858(11) 0.20136(13) 0.0324(4) Uani 1 1 d . . .
C3 C 0.52989(17) 0.42358(15) 0.28373(15) 0.0496(6) Uani 1 1 d . . .
H3 H 0.4910 0.4383 0.3239 0.060 Uiso 1 1 calc R . .
C4 C 0.6382(2) 0.40720(17) 0.30716(19) 0.0655(8) Uani 1 1 d . . .
H4 H 0.6733 0.4102 0.3634 0.079 Uiso 1 1 calc R . .
C5 C 0.69561(19) 0.38649(16) 0.2490(2) 0.0691(9) Uani 1 1 d . . .
H5 H 0.7698 0.3748 0.2655 0.083 Uiso 1 1 calc R . .
C6 C 0.64611(19) 0.38279(16) 0.1676(2) 0.0637(8) Uani 1 1 d . . .
H6 H 0.6864 0.3700 0.1276 0.076 Uiso 1 1 calc R . .
C7 C 0.53642(16) 0.39786(13) 0.14337(16) 0.0446(5) Uani 1 1 d . . .
H7 H 0.5018 0.3939 0.0871 0.053 Uiso 1 1 calc R . .
C8 C 0.28610(15) 0.41571(11) 0.07121(12) 0.0301(4) Uani 1 1 d . . .
C9 C 0.32485(18) 0.45334(13) 0.01048(13) 0.0404(5) Uani 1 1 d . . .
H9 H 0.3804 0.4887 0.0253 0.049 Uiso 1 1 calc R . .
C10 C 0.2818(2) 0.43885(14) -0.07170(15) 0.0534(6) Uani 1 1 d . . .
H10 H 0.3091 0.4635 -0.1133 0.064 Uiso 1 1 calc R . .
C11 C 0.1997(2) 0.38895(14) -0.09319(15) 0.0557(7) Uani 1 1 d . . .
H11 H 0.1704 0.3797 -0.1497 0.067 Uiso 1 1 calc R . .
C12 C 0.16008(19) 0.35269(13) -0.03462(15) 0.0489(6) Uani 1 1 d . . .
H12 H 0.1030 0.3186 -0.0502 0.059 Uiso 1 1 calc R . .
C13 C 0.20304(16) 0.36544(12) 0.04778(13) 0.0374(5) Uani 1 1 d . . .
H13 H 0.1756 0.3397 0.0886 0.045 Uiso 1 1 calc R . .
C14 C 0.30615(14) 0.36817(11) 0.41645(12) 0.0289(4) Uani 1 1 d . . .
C15 C 0.37432(15) 0.42004(12) 0.46155(13) 0.0368(5) Uani 1 1 d . . .
H15 H 0.3729 0.4692 0.4426 0.044 Uiso 1 1 calc R . .
C16 C 0.44446(17) 0.40029(14) 0.53414(14) 0.0458(6) Uani 1 1 d . . .
H16 H 0.4907 0.4361 0.5645 0.055 Uiso 1 1 calc R . .
C17 C 0.44733(17) 0.32938(15) 0.56217(14) 0.0482(6) Uani 1 1 d . . .
H17 H 0.4947 0.3163 0.6122 0.058 Uiso 1 1 calc R . .
C18 C 0.38156(19) 0.27740(14) 0.51768(16) 0.0529(6) Uani 1 1 d . . .
H18 H 0.3843 0.2281 0.5365 0.063 Uiso 1 1 calc R . .
C19 C 0.31098(17) 0.29681(12) 0.44511(14) 0.0425(5) Uani 1 1 d . . .
H19 H 0.2655 0.2606 0.4148 0.051 Uiso 1 1 calc R . .
C20 C 0.10429(14) 0.33113(10) 0.31608(12) 0.0281(4) Uani 1 1 d . . .
C21 C 0.07728(16) 0.27712(11) 0.25655(13) 0.0361(5) Uani 1 1 d . . .
H21 H 0.1193 0.2711 0.2161 0.043 Uiso 1 1 calc R . .
C22 C -0.01120(17) 0.23160(13) 0.25575(15) 0.0445(5) Uani 1 1 d . . .
H22 H -0.0289 0.1943 0.2153 0.053 Uiso 1 1 calc R . .
C23 C -0.07288(16) 0.24111(12) 0.31409(15) 0.0439(6) Uani 1 1 d . . .
H23 H -0.1338 0.2108 0.3130 0.053 Uiso 1 1 calc R . .
C24 C -0.04676(16) 0.29410(12) 0.37362(15) 0.0405(5) Uani 1 1 d . . .
H24 H -0.0898 0.3002 0.4134 0.049 Uiso 1 1 calc R . .
C25 C 0.04226(15) 0.33878(11) 0.37597(13) 0.0332(4) Uani 1 1 d . . .
H25 H 0.0611 0.3745 0.4181 0.040 Uiso 1 1 calc R . .
C26 C 0.29898(15) 0.57601(10) 0.14354(12) 0.0295(4) Uani 1 1 d . . .
C27 C 0.20721(16) 0.59491(11) 0.08473(13) 0.0337(4) Uani 1 1 d . . .
C28 C 0.21157(19) 0.65380(13) 0.03287(15) 0.0455(6) Uani 1 1 d . . .
H28 H 0.1496 0.6657 -0.0078 0.055 Uiso 1 1 calc R . .
C29 C 0.3040(2) 0.69602(13) 0.03860(16) 0.0513(6) Uani 1 1 d . . .
C30 C 0.3929(2) 0.67733(13) 0.09758(16) 0.0517(6) Uani 1 1 d . . .
H30 H 0.4565 0.7057 0.1021 0.062 Uiso 1 1 calc R . .
C31 C 0.39320(17) 0.61823(12) 0.15115(14) 0.0388(5) Uani 1 1 d . . .
C32 C 0.10339(17) 0.55452(13) 0.07972(15) 0.0440(5) Uani 1 1 d . . .
H32A H 0.0484 0.5752 0.0353 0.066 Uiso 1 1 calc R . .
H32B H 0.0801 0.5594 0.1320 0.066 Uiso 1 1 calc R . .
H32C H 0.1138 0.5026 0.0686 0.066 Uiso 1 1 calc R . .
C33 C 0.3050(3) 0.76162(17) -0.0174(2) 0.0836(10) Uani 1 1 d . . .
H33A H 0.3341 0.8043 0.0156 0.125 Uiso 1 1 calc R . .
H33B H 0.2315 0.7722 -0.0470 0.125 Uiso 1 1 calc R . .
H33C H 0.3500 0.7507 -0.0570 0.125 Uiso 1 1 calc R . .
C34 C 0.49263(18) 0.60336(14) 0.21594(16) 0.0529(6) Uani 1 1 d . . .
H34A H 0.5386 0.5684 0.1946 0.079 Uiso 1 1 calc R . .
H34B H 0.4721 0.5827 0.2648 0.079 Uiso 1 1 calc R . .
H34C H 0.5320 0.6493 0.2306 0.079 Uiso 1 1 calc R . .
C35 C 0.08045(14) 0.50313(10) 0.32202(12) 0.0270(4) Uani 1 1 d . . .
C36 C 0.08017(16) 0.54452(11) 0.39302(12) 0.0327(4) Uani 1 1 d . . .
C37 C -0.01577(17) 0.57525(12) 0.40421(14) 0.0403(5) Uani 1 1 d . . .
H37 H -0.0152 0.6042 0.4518 0.048 Uiso 1 1 calc R . .
C38 C -0.11209(17) 0.56517(13) 0.34842(14) 0.0414(5) Uani 1 1 d . . .
C39 C -0.11035(16) 0.52208(12) 0.28086(14) 0.0383(5) Uani 1 1 d . . .
H39 H -0.1761 0.5131 0.2430 0.046 Uiso 1 1 calc R . .
C40 C -0.01578(14) 0.49068(11) 0.26522(12) 0.0301(4) Uani 1 1 d . . .
C41 C 0.18040(18) 0.55520(14) 0.45832(14) 0.0447(5) Uani 1 1 d . . .
H41A H 0.1648 0.5877 0.5013 0.067 Uiso 1 1 calc R . .
H41B H 0.2365 0.5772 0.4337 0.067 Uiso 1 1 calc R . .
H41C H 0.2052 0.5077 0.4825 0.067 Uiso 1 1 calc R . .
C42 C -0.2150(2) 0.60081(17) 0.36113(18) 0.0628(8) Uani 1 1 d . . .
H42A H -0.2333 0.6421 0.3230 0.094 Uiso 1 1 calc R . .
H42B H -0.2049 0.6186 0.4178 0.094 Uiso 1 1 calc R . .
H42C H -0.2734 0.5648 0.3508 0.094 Uiso 1 1 calc R . .
C43 C -0.02545(16) 0.44425(12) 0.18915(13) 0.0372(5) Uani 1 1 d . . .
H43A H 0.0464 0.4331 0.1800 0.056 Uiso 1 1 calc R . .
H43B H -0.0664 0.4710 0.1417 0.056 Uiso 1 1 calc R . .
H43C H -0.0627 0.3984 0.1963 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.7763(19) . ?
C1 P2 1.715(2) . ?
C1 P1 1.720(2) . ?
P1 N1 1.6291(16) . ?
P1 C8 1.810(2) . ?
P1 C2 1.8226(18) . ?
P2 N2 1.6265(16) . ?
P2 C20 1.8148(18) . ?
P2 C14 1.8229(19) . ?
N1 C26 1.450(2) . ?
N1 B1 1.585(3) . ?
N2 C35 1.450(2) . ?
N2 B1 1.596(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.370(4) . ?
C6 C7 1.396(3) . ?
C8 C13 1.392(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.374(4) . ?
C11 C12 1.359(4) . ?
C12 C13 1.384(3) . ?
C14 C19 1.383(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.374(4) . ?
C18 C19 1.391(3) . ?
C20 C21 1.388(3) . ?
C20 C25 1.402(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.373(3) . ?
C24 C25 1.389(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.408(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.500(3) . ?
C28 C29 1.392(3) . ?
C29 C30 1.376(4) . ?
C29 C33 1.518(4) . ?
C30 C31 1.398(3) . ?
C31 C34 1.504(3) . ?
C35 C40 1.399(3) . ?
C35 C36 1.402(3) . ?
C36 C37 1.391(3) . ?
C36 C41 1.504(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.375(3) . ?
C38 C42 1.516(3) . ?
C39 C40 1.405(3) . ?
C40 C43 1.506(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 C1 P1 126.75(11) . . ?
P2 C1 Cl1 115.24(11) . . ?
P1 C1 Cl1 113.65(10) . . ?
N1 P1 C1 108.77(8) . . ?
N1 P1 C8 108.55(8) . . ?
C1 P1 C8 111.87(9) . . ?
N1 P1 C2 116.37(8) . . ?
C1 P1 C2 105.29(9) . . ?
C8 P1 C2 106.01(9) . . ?
N2 P2 C1 106.83(9) . . ?
N2 P2 C20 111.52(8) . . ?
C1 P2 C20 111.86(9) . . ?
N2 P2 C14 114.68(9) . . ?
C1 P2 C14 109.60(9) . . ?
C20 P2 C14 102.44(9) . . ?
C26 N1 B1 117.66(15) . . ?
C26 N1 P1 120.40(12) . . ?
B1 N1 P1 121.25(13) . . ?
C35 N2 B1 118.32(15) . . ?
C35 N2 P2 123.22(12) . . ?
B1 N2 P2 118.40(12) . . ?
N1 B1 N2 110.59(15) . . ?
C7 C2 C3 119.00(19) . . ?
C7 C2 P1 124.97(17) . . ?
C3 C2 P1 115.88(16) . . ?
C4 C3 C2 120.2(2) . . ?
C5 C4 C3 120.2(3) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 C7 120.0(3) . . ?
C2 C7 C6 120.2(2) . . ?
C13 C8 C9 119.00(19) . . ?
C13 C8 P1 118.23(16) . . ?
C9 C8 P1 122.63(15) . . ?
C10 C9 C8 119.6(2) . . ?
C11 C10 C9 120.3(2) . . ?
C12 C11 C10 120.8(2) . . ?
C11 C12 C13 119.9(2) . . ?
C12 C13 C8 120.4(2) . . ?
C19 C14 C15 118.46(19) . . ?
C19 C14 P2 119.91(15) . . ?
C15 C14 P2 121.49(16) . . ?
C16 C15 C14 120.4(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 C18 119.8(2) . . ?
C17 C18 C19 120.1(2) . . ?
C14 C19 C18 120.8(2) . . ?
C21 C20 C25 119.05(17) . . ?
C21 C20 P2 121.18(15) . . ?
C25 C20 P2 119.77(15) . . ?
C20 C21 C22 120.5(2) . . ?
C23 C22 C21 119.6(2) . . ?
C24 C23 C22 120.50(19) . . ?
C23 C24 C25 120.4(2) . . ?
C24 C25 C20 119.9(2) . . ?
C27 C26 C31 119.86(19) . . ?
C27 C26 N1 119.24(16) . . ?
C31 C26 N1 120.78(17) . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 C32 119.74(19) . . ?
C26 C27 C32 120.92(18) . . ?
C27 C28 C29 122.0(2) . . ?
C30 C29 C28 117.9(2) . . ?
C30 C29 C33 121.4(3) . . ?
C28 C29 C33 120.7(3) . . ?
C29 C30 C31 122.5(2) . . ?
C30 C31 C26 118.4(2) . . ?
C30 C31 C34 119.0(2) . . ?
C26 C31 C34 122.55(19) . . ?
C40 C35 C36 119.96(17) . . ?
C40 C35 N2 121.61(17) . . ?
C36 C35 N2 118.39(16) . . ?
C37 C36 C35 119.15(19) . . ?
C37 C36 C41 119.09(19) . . ?
C35 C36 C41 121.74(17) . . ?
C38 C37 C36 122.3(2) . . ?
C39 C38 C37 117.34(19) . . ?
C39 C38 C42 121.4(2) . . ?
C37 C38 C42 121.2(2) . . ?
C38 C39 C40 123.1(2) . . ?
C35 C40 C39 118.09(19) . . ?
C35 C40 C43 124.34(17) . . ?
C39 C40 C43 117.56(18) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049

#===END
