#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322946
loop_
_publ_author_name
'Gerd W. Rabe'
'Henrike Heise'
'Glenn P. A. Yap'
'Louise M. Liable-Sands'
'Ilia A. Guzei'
'Arnold L. Rheingold'
_publ_contact_author
;
        Rabe, Gerd W.
        Technische Universitat Munchen
        Anorganisch-Chemisches Institut
        Lichtenbergstr. 4
        85747 Garching
;
_publ_contact_author_email       g.rabe@lrz.tu-muenchen.de
_publ_contact_author_fax         011-49-89-3209-3125
_publ_contact_author_phone       011-49-89-3209-3085
_publ_section_title
;
 Molecular Structures of the Heavier Alkali Metal Salts of
 Supermesitylphosphane: A Systematic Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4235
_journal_page_last               4245
_journal_paper_doi               10.1021/ic971178y
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C38 H68 Cs2 N2 P2'
_chemical_formula_weight         880.70
_chemical_name_systematic
;
(10)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.8630(10)
_cell_angle_beta                 100.4120(10)
_cell_angle_gamma                97.4820(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5690(4)
_cell_length_b                   15.0376(5)
_cell_length_c                   15.3643(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2176.13(13)
_computing_cell_refinement       Siemens/SAINT
_computing_data_collection       Siemens/SMART
_computing_data_reduction        Siemens/SAINT
_computing_molecular_graphics    XP-5.03
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'phi, omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            13034
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.774
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   0.993
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9349
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      0.993
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1702
_refine_ls_wR_factor_obs         0.1408
_reflns_number_observed          6733
_reflns_number_total             9354
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971178y_8.cif
_cod_data_source_block           rabz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cs1 Cs 0.12127(4) 0.12485(3) 0.45380(2) 0.04108(12) Uani 1 d . .
Cs2 Cs 0.05242(4) -0.13297(3) 0.06954(2) 0.04125(12) Uani 1 d . .
P1 P 0.0250(2) 0.12337(11) 0.70054(11) 0.0411(4) Uani 1 d . .
P2 P -0.1005(2) -0.13238(12) -0.20512(12) 0.0413(3) Uani 1 d . .
N1' N 0.4161(17) 0.1107(15) 0.4503(11) 0.092(5) Uiso 0.45 d PD 2
H1'A H 0.4718(17) 0.1690(15) 0.4934(11) 0.110 Uiso 0.45 calc PR 2
H1'B H 0.4368(17) 0.0618(15) 0.4689(11) 0.110 Uiso 0.45 calc PR 2
C37' C 0.4340(18) 0.0895(10) 0.3525(9) 0.071(5) Uiso 0.45 d PD 2
H37A H 0.5275(18) 0.0890(10) 0.3524(9) 0.086 Uiso 0.45 calc PR 2
H37B H 0.4091(18) 0.1409(10) 0.3313(9) 0.086 Uiso 0.45 calc PR 2
N1 N 0.4029(11) 0.1428(9) 0.3980(10) 0.066(3) Uiso 0.55 d PD 1
H1A H 0.3936(11) 0.1622(9) 0.3475(10) 0.080 Uiso 0.55 calc PR 1
H1B H 0.4628(11) 0.1923(9) 0.4501(10) 0.080 Uiso 0.55 calc PR 1
C37 C 0.4599(13) 0.0553(10) 0.3706(12) 0.115(8) Uiso 0.55 d PD 1
H37C H 0.4722(13) 0.0298(10) 0.4217(12) 0.137 Uiso 0.55 calc PR 1
H37D H 0.5440(13) 0.0668(10) 0.3527(12) 0.137 Uiso 0.55 calc PR 1
N2 N 0.3524(8) -0.0232(7) 0.1844(6) 0.106(3) Uani 1 d D .
H2A H 0.4107(8) -0.0614(7) 0.1624(6) 0.127 Uiso 1 calc R .
H2B H 0.3744(8) 0.0361(7) 0.1803(6) 0.127 Uiso 1 calc R .
C1 C 0.0899(5) 0.2304(4) 0.6786(3) 0.0273(10) Uani 1 d . .
C2 C -0.0012(5) 0.2726(4) 0.6326(3) 0.0285(10) Uani 1 d . .
C3 C 0.0462(5) 0.3415(4) 0.5984(3) 0.0298(10) Uani 1 d . .
H3A H -0.0187(5) 0.3702(4) 0.5672(3) 0.036 Uiso 1 calc R .
C4 C 0.1793(5) 0.3715(4) 0.6053(3) 0.0293(10) Uani 1 d . .
C5 C 0.2662(5) 0.3386(4) 0.6587(3) 0.0294(10) Uani 1 d . .
H5A H 0.3627(5) 0.3653(4) 0.6717(3) 0.035 Uiso 1 calc R .
C6 C 0.2272(5) 0.2720(4) 0.6976(3) 0.0265(10) Uani 1 d . .
C7 C 0.2246(5) 0.4456(4) 0.5643(4) 0.0369(12) Uani 1 d . .
C8 C 0.2286(9) 0.5478(5) 0.6340(5) 0.066(2) Uani 1 d . .
H8A H 0.2876(9) 0.5618(5) 0.6967(5) 0.099 Uiso 1 calc R .
H8B H 0.1397(9) 0.5537(5) 0.6421(5) 0.099 Uiso 1 calc R .
H8C H 0.2610(9) 0.5949(5) 0.6086(5) 0.099 Uiso 1 calc R .
C9 C 0.3634(6) 0.4392(6) 0.5473(5) 0.062(2) Uani 1 d . .
H9A H 0.3617(6) 0.3726(6) 0.5019(5) 0.092 Uiso 1 calc R .
H9B H 0.4263(6) 0.4548(6) 0.6090(5) 0.092 Uiso 1 calc R .
H9C H 0.3904(6) 0.4862(6) 0.5203(5) 0.092 Uiso 1 calc R .
C10 C 0.1335(6) 0.4210(5) 0.4655(4) 0.0431(14) Uani 1 d . .
H10A H 0.1327(6) 0.3540(5) 0.4215(4) 0.065 Uiso 1 calc R .
H10B H 0.1653(6) 0.4672(5) 0.4390(4) 0.065 Uiso 1 calc R .
H10C H 0.0441(6) 0.4259(5) 0.4725(4) 0.065 Uiso 1 calc R .
C11 C 0.3411(6) 0.2453(5) 0.7569(4) 0.0415(13) Uani 1 d . .
C12 C 0.3558(9) 0.1400(7) 0.6959(6) 0.076(3) Uani 1 d . .
H12A H 0.3704(9) 0.1364(7) 0.6336(6) 0.114 Uiso 1 calc R .
H12B H 0.2753(9) 0.0926(7) 0.6847(6) 0.114 Uiso 1 calc R .
H12C H 0.4310(9) 0.1247(7) 0.7310(6) 0.114 Uiso 1 calc R .
C13 C 0.4753(6) 0.3135(8) 0.7792(6) 0.072(3) Uani 1 d . .
H13A H 0.4953(6) 0.3104(8) 0.7184(6) 0.108 Uiso 1 calc R .
H13B H 0.5439(6) 0.2925(8) 0.8142(6) 0.108 Uiso 1 calc R .
H13C H 0.4722(6) 0.3810(8) 0.8191(6) 0.108 Uiso 1 calc R .
C14 C 0.3180(6) 0.2548(6) 0.8557(4) 0.051(2) Uani 1 d . .
H14A H 0.2332(6) 0.2127(6) 0.8459(4) 0.077 Uiso 1 calc R .
H14B H 0.3172(6) 0.3232(6) 0.8944(4) 0.077 Uiso 1 calc R .
H14C H 0.3889(6) 0.2347(6) 0.8896(4) 0.077 Uiso 1 calc R .
C15 C -0.1540(5) 0.2471(4) 0.6177(4) 0.0349(12) Uani 1 d . .
C16 C -0.2130(6) 0.1422(5) 0.5422(5) 0.052(2) Uani 1 d . .
H16A H -0.1718(6) 0.0962(5) 0.5627(5) 0.077 Uiso 1 calc R .
H16B H -0.1970(6) 0.1365(5) 0.4796(5) 0.077 Uiso 1 calc R .
H16C H -0.3081(6) 0.1269(5) 0.5358(5) 0.077 Uiso 1 calc R .
C17 C -0.2242(6) 0.3139(6) 0.5798(6) 0.056(2) Uani 1 d . .
H17A H -0.1901(6) 0.3825(6) 0.6256(6) 0.084 Uiso 1 calc R .
H17B H -0.3191(6) 0.2961(6) 0.5729(6) 0.084 Uiso 1 calc R .
H17C H -0.2080(6) 0.3056(6) 0.5167(6) 0.084 Uiso 1 calc R .
C18 C -0.1884(6) 0.2635(5) 0.7153(5) 0.0474(15) Uani 1 d . .
H18A H -0.1491(6) 0.3312(5) 0.7617(5) 0.071 Uiso 1 calc R .
H18B H -0.1536(6) 0.2181(5) 0.7404(5) 0.071 Uiso 1 calc R .
H18C H -0.2843(6) 0.2515(5) 0.7057(5) 0.071 Uiso 1 calc R .
C19 C -0.0224(5) -0.3604(4) -0.1264(3) 0.0278(10) Uani 1 d . .
H19A H -0.0741(5) -0.4176(4) -0.1205(3) 0.033 Uiso 1 calc R .
C20 C -0.0918(5) -0.3004(4) -0.1577(3) 0.0275(10) Uani 1 d . .
C21 C -0.0203(5) -0.2219(4) -0.1744(3) 0.0283(10) Uani 1 d . .
C22 C 0.1203(5) -0.2110(4) -0.1589(3) 0.0296(10) Uani 1 d . .
C23 C 0.1801(5) -0.2766(4) -0.1285(4) 0.0318(11) Uani 1 d . .
H23A H 0.2780(5) -0.2676(4) -0.1175(4) 0.038 Uiso 1 calc R .
C24 C 0.1149(5) -0.3487(3) -0.1086(3) 0.0245(9) Uani 1 d . .
C25 C -0.2437(5) -0.3243(5) -0.1711(4) 0.0365(12) Uani 1 d . .
C26 C -0.2864(6) -0.2391(5) -0.0958(4) 0.050(2) Uani 1 d . .
H26C H -0.2584(6) -0.1780(5) -0.1030(4) 0.060 Uiso 1 calc R .
H26A H -0.2452(6) -0.2316(5) -0.0303(4) 0.060 Uiso 1 calc R .
H26B H -0.3825(6) -0.2540(5) -0.1068(4) 0.060 Uiso 1 calc R .
C27 C -0.3187(6) -0.3471(5) -0.2749(4) 0.0480(15) Uani 1 d . .
H27A H -0.2907(6) -0.2922(5) -0.2919(4) 0.072 Uiso 1 calc R .
H27B H -0.4136(6) -0.3566(5) -0.2794(4) 0.072 Uiso 1 calc R .
H27C H -0.2998(6) -0.4070(5) -0.3198(4) 0.072 Uiso 1 calc R .
C28 C -0.2936(6) -0.4134(5) -0.1512(6) 0.054(2) Uani 1 d . .
H28A H -0.2489(6) -0.4031(5) -0.0855(6) 0.080 Uiso 1 calc R .
H28B H -0.2751(6) -0.4723(5) -0.1980(6) 0.080 Uiso 1 calc R .
H28C H -0.3888(6) -0.4220(5) -0.1576(6) 0.080 Uiso 1 calc R .
C29 C 0.1848(5) -0.4140(4) -0.0687(4) 0.0319(11) Uani 1 d . .
C30 C 0.3315(6) -0.3992(5) -0.0677(5) 0.049(2) Uani 1 d . .
H30A H 0.3409(6) -0.4156(5) -0.1338(5) 0.073 Uiso 1 calc R .
H30B H 0.3721(6) -0.4419(5) -0.0415(5) 0.073 Uiso 1 calc R .
H30C H 0.3753(6) -0.3305(5) -0.0270(5) 0.073 Uiso 1 calc R .
C31 C 0.1730(7) -0.3880(5) 0.0348(4) 0.0458(15) Uani 1 d . .
H31A H 0.2142(7) -0.3187(5) 0.0744(4) 0.069 Uiso 1 calc R .
H31B H 0.2175(7) -0.4289(5) 0.0615(4) 0.069 Uiso 1 calc R .
H31C H 0.0798(7) -0.3998(5) 0.0352(4) 0.069 Uiso 1 calc R .
C32 C 0.1202(6) -0.5225(4) -0.1302(5) 0.0483(15) Uani 1 d . .
H32A H 0.1275(6) -0.5395(4) -0.1969(5) 0.073 Uiso 1 calc R .
H32B H 0.0270(6) -0.5341(4) -0.1296(5) 0.073 Uiso 1 calc R .
H32C H 0.1647(6) -0.5633(4) -0.1034(5) 0.073 Uiso 1 calc R .
C33 C 0.2128(6) -0.1369(5) -0.1791(5) 0.0436(14) Uani 1 d . .
C34 C 0.3561(7) -0.1484(7) -0.1629(8) 0.079(3) Uani 1 d . .
H34A H 0.3880(7) -0.1423(7) -0.0965(8) 0.119 Uiso 1 calc R .
H34B H 0.4109(7) -0.0972(7) -0.1732(8) 0.119 Uiso 1 calc R .
H34C H 0.3610(7) -0.2131(7) -0.2086(8) 0.119 Uiso 1 calc R .
C35 C 0.1713(8) -0.1472(6) -0.2829(6) 0.065(2) Uani 1 d . .
H35A H 0.0798(8) -0.1404(6) -0.2972(6) 0.097 Uiso 1 calc R .
H35B H 0.1788(8) -0.2119(6) -0.3270(6) 0.097 Uiso 1 calc R .
H35C H 0.2286(8) -0.0960(6) -0.2915(6) 0.097 Uiso 1 calc R .
C36 C 0.2179(7) -0.0308(5) -0.1051(6) 0.064(2) Uani 1 d . .
H36A H 0.2449(7) -0.0268(5) -0.0390(6) 0.095 Uiso 1 calc R .
H36B H 0.1304(7) -0.0157(5) -0.1156(6) 0.095 Uiso 1 calc R .
H36C H 0.2815(7) 0.0164(5) -0.1142(6) 0.095 Uiso 1 calc R .
C38 C 0.3474(7) -0.0104(7) 0.2832(5) 0.085(3) Uani 1 d D .
H38A H 0.3344(7) -0.0766(7) 0.2837(5) 0.102 Uiso 1 calc R 1
H38B H 0.2669(7) 0.0142(7) 0.2947(5) 0.102 Uiso 1 calc R 1
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1' Cs1 C1 111.5(3) . . ?
N1 Cs1 C1 123.0(2) . . ?
N1' Cs1 C2 129.7(3) . . ?
N1 Cs1 C2 133.8(2) . . ?
C1 Cs1 C2 24.68(11) . . ?
N1' Cs1 C6 89.0(3) . . ?
N1 Cs1 C6 98.7(2) . . ?
C1 Cs1 C6 24.40(12) . . ?
C2 Cs1 C6 41.74(11) . . ?
N1' Cs1 C4 98.1(4) . . ?
N1 Cs1 C4 94.2(2) . . ?
C1 Cs1 C4 50.20(11) . . ?
C2 Cs1 C4 41.86(11) . . ?
C6 Cs1 C4 41.61(11) . . ?
N1' Cs1 C5 83.6(3) . . ?
N1 Cs1 C5 86.5(2) . . ?
C1 Cs1 C5 42.24(12) . . ?
C2 Cs1 C5 47.55(11) . . ?
C6 Cs1 C5 23.36(11) . . ?
C4 Cs1 C5 22.98(12) . . ?
N1' Cs1 C3 120.9(4) . . ?
N1 Cs1 C3 117.0(2) . . ?
C1 Cs1 C3 42.35(12) . . ?
C2 Cs1 C3 23.45(12) . . ?
C6 Cs1 C3 47.36(11) . . ?
C4 Cs1 C3 23.13(12) . . ?
C5 Cs1 C3 39.63(11) . . ?
N1' Cs1 P1 97.0(4) . 2_556 ?
N1 Cs1 P1 100.0(2) . 2_556 ?
C1 Cs1 P1 123.10(9) . 2_556 ?
C2 Cs1 P1 125.39(9) . 2_556 ?
C6 Cs1 P1 139.03(9) . 2_556 ?
C4 Cs1 P1 164.91(9) . 2_556 ?
C5 Cs1 P1 162.26(9) . 2_556 ?
C3 Cs1 P1 141.88(9) . 2_556 ?
N1' Cs1 C35 135.1(3) . 2 ?
N1 Cs1 C35 116.7(2) . 2 ?
C1 Cs1 C35 108.24(14) . 2 ?
C2 Cs1 C35 84.55(14) . 2 ?
C6 Cs1 C35 124.24(15) . 2 ?
C4 Cs1 C35 91.6(2) . 2 ?
C5 Cs1 C35 114.4(2) . 2 ?
C3 Cs1 C35 77.67(15) . 2 ?
P1 Cs1 C35 77.58(13) 2_556 2 ?
N1' Cs1 P2 83.9(3) . 2 ?
N1 Cs1 P2 66.0(2) . 2 ?
C1 Cs1 P2 148.71(9) . 2 ?
C2 Cs1 P2 125.62(9) . 2 ?
C6 Cs1 P2 141.67(9) . 2 ?
C4 Cs1 P2 102.25(8) . 2 ?
C5 Cs1 P2 118.32(9) . 2 ?
C3 Cs1 P2 106.37(8) . 2 ?
P1 Cs1 P2 79.29(3) 2_556 2 ?
C35 Cs1 P2 51.24(10) 2 2 ?
N1' Cs1 P1 113.8(3) . . ?
N1 Cs1 P1 131.4(2) . . ?
C1 Cs1 P1 25.99(9) . . ?
C2 Cs1 P1 42.99(9) . . ?
C6 Cs1 P1 44.17(9) . . ?
C4 Cs1 P1 76.17(8) . . ?
C5 Cs1 P1 66.18(8) . . ?
C3 Cs1 P1 65.35(8) . . ?
P1 Cs1 P1 97.75(3) 2_556 . ?
C35 Cs1 P1 111.10(10) 2 . ?
P2 Cs1 P1 162.35(3) 2 . ?
N2 Cs2 C20 133.7(2) . . ?
N2 Cs2 C21 117.24(15) . . ?
C20 Cs2 C21 24.78(12) . . ?
N2 Cs2 C19 121.2(2) . . ?
C20 Cs2 C19 23.42(11) . . ?
C21 Cs2 C19 41.87(11) . . ?
N2 Cs2 C22 94.2(2) . . ?
C20 Cs2 C22 41.97(11) . . ?
C21 Cs2 C22 24.05(12) . . ?
C19 Cs2 C22 47.08(11) . . ?
N2 Cs2 C24 98.5(2) . . ?
C20 Cs2 C24 41.22(11) . . ?
C21 Cs2 C24 48.64(11) . . ?
C19 Cs2 C24 22.70(11) . . ?
C22 Cs2 C24 40.46(11) . . ?
N2 Cs2 C23 87.3(2) . . ?
C20 Cs2 C23 46.72(11) . . ?
C21 Cs2 C23 40.85(11) . . ?
C19 Cs2 C23 38.58(11) . . ?
C22 Cs2 C23 22.78(11) . . ?
C24 Cs2 C23 21.81(11) . . ?
N2 Cs2 P2 65.6(2) . 2 ?
C20 Cs2 P2 137.43(9) . 2 ?
C21 Cs2 P2 118.02(9) . 2 ?
C19 Cs2 P2 159.77(8) . 2 ?
C22 Cs2 P2 116.61(9) . 2 ?
C24 Cs2 P2 153.60(8) . 2 ?
C23 Cs2 P2 131.96(9) . 2 ?
N2 Cs2 P1 90.17(12) . 2_556 ?
C20 Cs2 P1 127.98(8) . 2_556 ?
C21 Cs2 P1 151.44(9) . 2_556 ?
C19 Cs2 P1 118.08(8) . 2_556 ?
C22 Cs2 P1 163.98(9) . 2_556 ?
C24 Cs2 P1 123.61(8) . 2_556 ?
C23 Cs2 P1 142.76(9) . 2_556 ?
P2 Cs2 P1 79.19(3) 2 2_556 ?
N2 Cs2 C38 22.55(7) . . ?
C20 Cs2 C38 151.04(15) . . ?
C21 Cs2 C38 139.47(13) . . ?
C19 Cs2 C38 131.3(2) . . ?
C22 Cs2 C38 115.83(13) . . ?
C24 Cs2 C38 110.4(2) . . ?
C23 Cs2 C38 105.16(14) . . ?
P2 Cs2 C38 63.05(15) 2 . ?
P1 Cs2 C38 67.62(11) 2_556 . ?
N2 Cs2 P2 119.39(13) . . ?
C20 Cs2 P2 42.68(9) . . ?
C21 Cs2 P2 24.74(8) . . ?
C19 Cs2 P2 64.41(8) . . ?
C22 Cs2 P2 41.75(9) . . ?
C24 Cs2 P2 73.37(7) . . ?
C23 Cs2 P2 63.12(8) . . ?
P2 Cs2 P2 95.46(3) 2 . ?
P1 Cs2 P2 144.95(3) 2_556 . ?
C38 Cs2 P2 140.16(12) . . ?
N2 Cs2 Cs2 96.1(2) . 2 ?
C20 Cs2 Cs2 85.48(9) . 2 ?
C21 Cs2 Cs2 66.45(8) . 2 ?
C19 Cs2 Cs2 107.51(8) . 2 ?
C22 Cs2 Cs2 73.41(8) . 2 ?
C24 Cs2 Cs2 112.81(7) . 2 ?
C23 Cs2 Cs2 95.72(8) . 2 ?
P2 Cs2 Cs2 52.33(2) 2 2 ?
P1 Cs2 Cs2 121.48(3) 2_556 2 ?
C38 Cs2 Cs2 107.41(14) . 2 ?
P2 Cs2 Cs2 43.13(2) . 2 ?
C1 P1 Cs1 133.3(2) . 2_556 ?
C1 P1 Cs2 125.2(2) . 2_556 ?
Cs1 P1 Cs2 100.25(4) 2_556 2_556 ?
C1 P1 Cs1 52.4(2) . . ?
Cs1 P1 Cs1 82.25(3) 2_556 . ?
Cs2 P1 Cs1 177.46(4) 2_556 . ?
C21 P2 Cs2 130.0(2) . 2 ?
C21 P2 Cs1 120.0(2) . 2 ?
Cs2 P2 Cs1 96.09(3) 2 2 ?
C21 P2 Cs1 120.0(2) . 2 ?
Cs2 P2 Cs1 96.09(3) 2 2 ?
Cs1 P2 Cs1 0.00(2) 2 2 ?
C21 P2 Cs2 50.22(15) . . ?
Cs2 P2 Cs2 84.54(3) 2 . ?
Cs1 P2 Cs2 161.49(5) 2 . ?
Cs1 P2 Cs2 161.49(5) 2 . ?
C37' N1' Cs1 110.1(12) . . ?
N1' C37' C38 108.9(12) . . ?
C37 N1 Cs1 117.9(11) . . ?
N1 C37 C38 96.8(9) . . ?
C38 N2 Cs2 100.3(4) . . ?
C6 C1 C2 116.3(4) . . ?
C6 C1 P1 124.7(4) . . ?
C2 C1 P1 118.8(4) . . ?
C6 C1 Cs1 82.5(3) . . ?
C2 C1 Cs1 81.2(3) . . ?
P1 C1 Cs1 101.6(2) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 C15 116.1(4) . . ?
C1 C2 C15 124.1(4) . . ?
C3 C2 Cs1 80.9(3) . . ?
C1 C2 Cs1 74.1(3) . . ?
C15 C2 Cs1 116.0(3) . . ?
C4 C3 C2 123.2(5) . . ?
C4 C3 Cs1 77.9(3) . . ?
C2 C3 Cs1 75.7(3) . . ?
C5 C4 C3 116.2(4) . . ?
C5 C4 C7 122.9(5) . . ?
C3 C4 C7 120.6(5) . . ?
C5 C4 Cs1 78.6(3) . . ?
C3 C4 Cs1 78.9(3) . . ?
C7 C4 Cs1 117.0(3) . . ?
C4 C5 C6 123.9(4) . . ?
C4 C5 Cs1 78.4(3) . . ?
C6 C5 Cs1 77.3(3) . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 C11 115.8(4) . . ?
C1 C6 C11 124.4(4) . . ?
C5 C6 Cs1 79.4(3) . . ?
C1 C6 Cs1 73.1(3) . . ?
C11 C6 Cs1 116.4(3) . . ?
C8 C7 C10 111.1(5) . . ?
C8 C7 C4 110.0(5) . . ?
C10 C7 C4 110.2(5) . . ?
C8 C7 C9 108.9(6) . . ?
C10 C7 C9 106.1(5) . . ?
C4 C7 C9 110.4(5) . . ?
C14 C11 C13 105.9(5) . . ?
C14 C11 C12 111.5(6) . . ?
C13 C11 C12 106.1(6) . . ?
C14 C11 C6 111.6(5) . . ?
C13 C11 C6 112.4(5) . . ?
C12 C11 C6 109.2(5) . . ?
C16 C15 C17 105.9(5) . . ?
C16 C15 C18 111.8(5) . . ?
C17 C15 C18 105.4(5) . . ?
C16 C15 C2 110.8(5) . . ?
C17 C15 C2 112.5(4) . . ?
C18 C15 C2 110.4(4) . . ?
C20 C19 C24 123.8(4) . . ?
C20 C19 Cs2 73.8(3) . . ?
C24 C19 Cs2 83.7(3) . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 C25 115.8(4) . . ?
C21 C20 C25 125.0(4) . . ?
C19 C20 Cs2 82.8(3) . . ?
C21 C20 Cs2 77.6(3) . . ?
C25 C20 Cs2 109.4(3) . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 P2 120.0(4) . . ?
C20 C21 P2 122.5(4) . . ?
C22 C21 Cs2 83.0(3) . . ?
C20 C21 Cs2 77.6(3) . . ?
P2 C21 Cs2 105.0(2) . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 C33 115.8(4) . . ?
C21 C22 C33 125.4(5) . . ?
C23 C22 Cs2 83.2(3) . . ?
C21 C22 Cs2 73.0(3) . . ?
C33 C22 Cs2 117.7(3) . . ?
C24 C23 C22 124.8(5) . . ?
C24 C23 Cs2 78.8(3) . . ?
C22 C23 Cs2 74.0(3) . . ?
C23 C24 C19 116.0(4) . . ?
C23 C24 C29 123.3(4) . . ?
C19 C24 C29 120.6(4) . . ?
C23 C24 Cs2 79.3(3) . . ?
C19 C24 Cs2 73.6(3) . . ?
C29 C24 Cs2 115.9(3) . . ?
C28 C25 C27 105.7(5) . . ?
C28 C25 C26 103.4(5) . . ?
C27 C25 C26 111.4(5) . . ?
C28 C25 C20 113.9(4) . . ?
C27 C25 C20 111.7(4) . . ?
C26 C25 C20 110.4(5) . . ?
C31 C29 C32 109.2(5) . . ?
C31 C29 C30 108.4(5) . . ?
C32 C29 C30 108.2(5) . . ?
C31 C29 C24 108.5(4) . . ?
C32 C29 C24 110.3(4) . . ?
C30 C29 C24 112.2(4) . . ?
C35 C33 C34 106.1(6) . . ?
C35 C33 C22 112.0(5) . . ?
C34 C33 C22 113.2(5) . . ?
C35 C33 C36 111.7(6) . . ?
C34 C33 C36 104.8(6) . . ?
C22 C33 C36 108.9(5) . . ?
N2 C38 C37 121.7(12) . . ?
N2 C38 C37' 107.6(8) . . ?
N2 C38 Cs2 57.1(4) . . ?
C37 C38 Cs2 170.3(7) . . ?
C37' C38 Cs2 142.8(10) . . ?
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
Cs1 N1' 3.16(2) . ?
Cs1 N1 3.248(11) . ?
Cs1 C1 3.321(5) . ?
Cs1 C2 3.413(5) . ?
Cs1 C6 3.442(4) . ?
Cs1 C4 3.465(5) . ?
Cs1 C5 3.468(5) . ?
Cs1 C3 3.477(5) . ?
Cs1 P1 3.539(2) 2_556 ?
Cs1 C35 3.817(8) 2 ?
Cs1 P2 3.832(2) 2 ?
Cs1 P1 4.106(2) . ?
Cs2 N2 3.216(8) . ?
Cs2 C20 3.374(5) . ?
Cs2 C21 3.375(4) . ?
Cs2 C19 3.486(5) . ?
Cs2 C22 3.503(5) . ?
Cs2 C24 3.613(4) . ?
Cs2 C23 3.619(5) . ?
Cs2 P2 3.663(2) 2 ?
Cs2 P1 3.724(2) 2_556 ?
Cs2 C38 3.767(7) . ?
Cs2 P2 4.241(2) . ?
Cs2 Cs2 5.3338(7) 2 ?
P1 C1 1.837(5) . ?
P1 Cs1 3.539(2) 2_556 ?
P1 Cs2 3.724(2) 2_556 ?
P2 C21 1.838(5) . ?
P2 Cs2 3.663(2) 2 ?
P2 Cs1 3.832(2) 2 ?
P2 Cs1 3.832(2) 2 ?
N1' C37' 1.4690(10) . ?
C37' C38 1.5241(10) . ?
N1 C37 1.4689(10) . ?
C37 C38 1.5237(10) . ?
N2 C38 1.4688(10) . ?
C1 C6 1.434(7) . ?
C1 C2 1.442(7) . ?
C2 C3 1.402(7) . ?
C2 C15 1.565(7) . ?
C3 C4 1.392(7) . ?
C4 C5 1.381(7) . ?
C4 C7 1.537(7) . ?
C5 C6 1.399(7) . ?
C6 C11 1.563(7) . ?
C7 C8 1.500(9) . ?
C7 C10 1.526(8) . ?
C7 C9 1.545(8) . ?
C11 C14 1.537(8) . ?
C11 C13 1.538(9) . ?
C11 C12 1.556(10) . ?
C15 C16 1.530(8) . ?
C15 C17 1.540(8) . ?
C15 C18 1.544(7) . ?
C19 C20 1.396(7) . ?
C19 C24 1.402(7) . ?
C20 C21 1.448(7) . ?
C20 C25 1.557(7) . ?
C21 C22 1.439(7) . ?
C22 C23 1.411(7) . ?
C22 C33 1.543(7) . ?
C23 C24 1.368(7) . ?
C24 C29 1.536(7) . ?
C25 C28 1.531(8) . ?
C25 C27 1.535(8) . ?
C25 C26 1.556(8) . ?
C29 C31 1.522(7) . ?
C29 C32 1.533(8) . ?
C29 C30 1.535(7) . ?
C33 C35 1.518(9) . ?
C33 C34 1.533(9) . ?
C33 C36 1.563(10) . ?
