#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322462.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_4322462
loop_
_publ_author_name
'Gerd W. Rabe'
'Louise M. Liable-Sands'
'Christopher D. Incarvito'
'Kin-Chung Lam'
'Arnold L. Rheingold'
_publ_contact_author
;
     Dr. Gerd W. Rabe  
     Technische Universitat Munchen
     Anorganisch-chemisches Institut
     Lichtenbergstr. 4
     85747 Garching (Germany)
;
_publ_contact_author_email       gwrabe@lrz.tu-muenchen.de
_publ_contact_author_fax         +49-89-3209-3125
_publ_contact_author_phone       +49-89-3209-3085
_publ_section_title
;
 Highly Restricted Dimensionality in Cesium Aryl Phosphides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4342
_journal_page_last               4346
_journal_paper_doi               10.1021/ic9902119
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C33.5 H58 Cs O6 P'
_chemical_formula_weight         720.68
_chemical_name_systematic
; 
Cesium 18-crown-6 (2,4,6-tri-t-butylbenzene)phosphide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.919(4)
_cell_length_b                   17.184(3)
_cell_length_c                   21.307(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     7679(3)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            11869
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.414
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.414
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         0.334
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_obs         0.1048
_reflns_number_observed          5620
_reflns_number_total             10042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902119_1.cif
_cod_data_source_block           rabwa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^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^)+(0.0300P)^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_original_cell_volume        7678.5(30)
_cod_original_formula_sum        'C33.50 H58 Cs O6 P'
_cod_database_code               4322462
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'
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 0.44055(2) 0.90001(3) 0.17896(2) 0.05263(14) Uani 1 d . .
Cs2 Cs 0.19167(2) 1.10370(3) 0.35967(2) 0.0654(2) Uani 1 d . .
P1 P 0.46461(9) 0.80306(13) 0.02838(10) 0.0676(6) Uani 1 d . .
P2 P 0.23188(10) 1.23031(14) 0.53359(12) 0.0846(7) Uani 1 d . .
O21 O 0.4130(3) 1.0603(3) 0.1121(2) 0.0737(15) Uani 1 d . .
O22 O 0.3517(2) 1.0373(3) 0.2011(3) 0.0734(14) Uani 1 d . .
O23 O 0.3912(3) 0.9128(3) 0.2956(3) 0.0733(15) Uani 1 d . .
O24 O 0.5206(3) 0.8687(3) 0.3445(2) 0.078(2) Uani 1 d . .
O25 O 0.5885(2) 0.8949(3) 0.2611(3) 0.0744(14) Uani 1 d . .
O26 O 0.5429(3) 1.0162(3) 0.1648(3) 0.0761(15) Uani 1 d . .
O61 O 0.1903(7) 0.9035(6) 0.3478(7) 0.251(6) Uani 1 d . .
O62 O 0.1207(4) 0.9930(8) 0.2267(5) 0.191(4) Uani 1 d . .
O63 O 0.1709(7) 1.1306(6) 0.2002(5) 0.213(5) Uani 1 d . .
O64 O 0.2637(5) 1.2165(4) 0.3049(5) 0.171(3) Uani 1 d . .
O65 O 0.3429(3) 1.1275(5) 0.4174(4) 0.138(3) Uani 1 d . .
O66 O 0.2940(4) 0.9829(4) 0.4460(4) 0.145(3) Uani 1 d . .
C1 C 0.3374(3) 0.8001(4) 0.0204(3) 0.047(2) Uani 1 d . .
C2 C 0.2951(3) 0.7857(4) 0.0515(3) 0.050(2) Uani 1 d . .
H2A H 0.2536(3) 0.8117(4) 0.0329(3) 0.060 Uiso 1 calc R .
C3 C 0.3089(3) 0.7365(4) 0.1072(3) 0.050(2) Uani 1 d . .
C4 C 0.3644(3) 0.6973(4) 0.1289(3) 0.052(2) Uani 1 d . .
H4A H 0.3728(3) 0.6587(4) 0.1654(3) 0.062 Uiso 1 calc R .
C5 C 0.4108(3) 0.7075(4) 0.1015(3) 0.042(2) Uani 1 d . .
C6 C 0.4008(3) 0.7657(4) 0.0505(3) 0.044(2) Uani 1 d . .
C7 C 0.3130(3) 0.8527(4) -0.0440(3) 0.057(2) Uani 1 d . .
C8 C 0.2406(3) 0.8660(5) -0.0718(4) 0.093(3) Uani 1 d . .
H8A H 0.2300(3) 0.8892(5) -0.0367(4) 0.139 Uiso 1 calc R .
H8B H 0.2189(3) 0.8171(5) -0.0854(4) 0.139 Uiso 1 calc R .
H8C H 0.2277(3) 0.9002(5) -0.1108(4) 0.139 Uiso 1 calc R .
C9 C 0.3248(3) 0.8161(4) -0.1035(3) 0.077(2) Uani 1 d . .
H9A H 0.3696(3) 0.8064(4) -0.0893(3) 0.115 Uiso 1 calc R .
H9B H 0.3105(3) 0.8511(4) -0.1419(3) 0.115 Uiso 1 calc R .
H9C H 0.3018(3) 0.7680(4) -0.1166(3) 0.115 Uiso 1 calc R .
C10 C 0.3432(4) 0.9351(4) -0.0275(4) 0.075(2) Uani 1 d . .
H10A H 0.3888(4) 0.9308(4) -0.0096(4) 0.113 Uiso 1 calc R .
H10B H 0.3311(4) 0.9596(4) 0.0060(4) 0.113 Uiso 1 calc R .
H10C H 0.3283(4) 0.9658(4) -0.0686(4) 0.113 Uiso 1 calc R .
C11 C 0.2614(4) 0.7251(5) 0.1396(4) 0.067(2) Uani 1 d . .
C12 C 0.2272(7) 0.7938(6) 0.1436(8) 0.248(9) Uani 1 d . .
H12A H 0.2570(7) 0.8335(6) 0.1686(8) 0.372 Uiso 1 calc R .
H12B H 0.2000(7) 0.7816(6) 0.1667(8) 0.372 Uiso 1 calc R .
H12C H 0.2018(7) 0.8122(6) 0.0981(8) 0.372 Uiso 1 calc R .
C13 C 0.2884(6) 0.6948(16) 0.2060(7) 0.411(19) Uani 1 d . .
H13A H 0.3215(6) 0.7290(16) 0.2349(7) 0.616 Uiso 1 calc R .
H13B H 0.3062(6) 0.6444(16) 0.2051(7) 0.616 Uiso 1 calc R .
H13C H 0.2561(6) 0.6902(16) 0.2238(7) 0.616 Uiso 1 calc R .
C14 C 0.2148(8) 0.6707(8) 0.1028(9) 0.325(14) Uani 1 d . .
H14A H 0.1940(8) 0.6871(8) 0.0559(9) 0.487 Uiso 1 calc R .
H14B H 0.1840(8) 0.6667(8) 0.1226(9) 0.487 Uiso 1 calc R .
H14C H 0.2344(8) 0.6209(8) 0.1047(9) 0.487 Uiso 1 calc R .
C15 C 0.4705(3) 0.6556(4) 0.1318(3) 0.051(2) Uani 1 d . .
C16 C 0.4902(3) 0.6201(4) 0.0767(3) 0.060(2) Uani 1 d . .
H16A H 0.5275(3) 0.5885(4) 0.0985(3) 0.090 Uiso 1 calc R .
H16B H 0.4992(3) 0.6611(4) 0.0514(3) 0.090 Uiso 1 calc R .
H16C H 0.4560(3) 0.5885(4) 0.0460(3) 0.090 Uiso 1 calc R .
C17 C 0.5254(3) 0.7018(4) 0.1859(3) 0.075(2) Uani 1 d . .
H17A H 0.5626(3) 0.6695(4) 0.2047(3) 0.112 Uiso 1 calc R .
H17B H 0.5131(3) 0.7181(4) 0.2219(3) 0.112 Uiso 1 calc R .
H17C H 0.5348(3) 0.7467(4) 0.1648(3) 0.112 Uiso 1 calc R .
C18 C 0.4615(4) 0.5838(4) 0.1708(4) 0.080(2) Uani 1 d . .
H18A H 0.5003(4) 0.5540(4) 0.1884(4) 0.120 Uiso 1 calc R .
H18B H 0.4275(4) 0.5521(4) 0.1401(4) 0.120 Uiso 1 calc R .
H18C H 0.4513(4) 0.6007(4) 0.2081(4) 0.120 Uiso 1 calc R .
C21 C 0.3663(4) 1.1103(5) 0.1143(4) 0.090(3) Uani 1 d . .
H21A H 0.3442(4) 1.1343(5) 0.0697(4) 0.108 Uiso 1 calc R .
H21B H 0.3859(4) 1.1511(5) 0.1476(4) 0.108 Uiso 1 calc R .
C22 C 0.3194(4) 1.0656(5) 0.1339(4) 0.091(3) Uani 1 d . .
H22A H 0.2847(4) 1.0995(5) 0.1316(4) 0.110 Uiso 1 calc R .
H22B H 0.3016(4) 1.0226(5) 0.1024(4) 0.110 Uiso 1 calc R .
C23 C 0.3119(4) 0.9988(5) 0.2251(5) 0.094(3) Uani 1 d . .
H23A H 0.2917(4) 0.9555(5) 0.1950(5) 0.112 Uiso 1 calc R .
H23B H 0.2787(4) 1.0339(5) 0.2249(5) 0.112 Uiso 1 calc R .
C24 C 0.3481(4) 0.9694(5) 0.2957(5) 0.087(3) Uani 1 d . .
H24A H 0.3707(4) 1.0120(5) 0.3253(5) 0.104 Uiso 1 calc R .
H24B H 0.3187(4) 0.9476(5) 0.3135(5) 0.104 Uiso 1 calc R .
C25 C 0.4249(4) 0.8813(5) 0.3604(4) 0.086(3) Uani 1 d . .
H25A H 0.3958(4) 0.8538(5) 0.3753(4) 0.103 Uiso 1 calc R .
H25B H 0.4448(4) 0.9228(5) 0.3929(4) 0.103 Uiso 1 calc R .
C26 C 0.4741(5) 0.8274(5) 0.3589(4) 0.095(3) Uani 1 d . .
H26A H 0.4940(5) 0.8013(5) 0.4028(4) 0.114 Uiso 1 calc R .
H26B H 0.4546(5) 0.7881(5) 0.3239(4) 0.114 Uiso 1 calc R .
C27 C 0.5740(5) 0.8262(5) 0.3476(4) 0.084(3) Uani 1 d . .
H27A H 0.5599(5) 0.7828(5) 0.3158(4) 0.101 Uiso 1 calc R .
H27B H 0.5959(5) 0.8051(5) 0.3934(4) 0.101 Uiso 1 calc R .
C28 C 0.6180(4) 0.8734(5) 0.3309(5) 0.099(3) Uani 1 d . .
H28A H 0.6293(4) 0.9196(5) 0.3595(5) 0.119 Uiso 1 calc R .
H28B H 0.6566(4) 0.8442(5) 0.3392(5) 0.119 Uiso 1 calc R .
C29 C 0.6279(4) 0.9434(6) 0.2420(5) 0.094(3) Uani 1 d . .
H29A H 0.6666(4) 0.9159(6) 0.2474(5) 0.113 Uiso 1 calc R .
H29B H 0.6396(4) 0.9891(6) 0.2712(5) 0.113 Uiso 1 calc R .
C30 C 0.5934(4) 0.9671(5) 0.1697(5) 0.093(3) Uani 1 d . .
H30A H 0.6221(4) 0.9941(5) 0.1539(5) 0.112 Uiso 1 calc R .
H30B H 0.5770(4) 0.9215(5) 0.1411(5) 0.112 Uiso 1 calc R .
C31 C 0.5094(4) 1.0438(5) 0.0976(5) 0.094(3) Uani 1 d . .
H31A H 0.4894(4) 1.0006(5) 0.0672(5) 0.113 Uiso 1 calc R .
H31B H 0.5387(4) 1.0690(5) 0.0815(5) 0.113 Uiso 1 calc R .
C32 C 0.4613(5) 1.0987(5) 0.0968(4) 0.103(3) Uani 1 d . .
H32A H 0.4810(5) 1.1392(5) 0.1304(4) 0.124 Uiso 1 calc R .
H32B H 0.4421(5) 1.1229(5) 0.0519(4) 0.124 Uiso 1 calc R .
C41 C 0.1212(3) 1.1364(4) 0.4753(4) 0.052(2) Uani 1 d . .
C42 C 0.0654(3) 1.1149(4) 0.4220(4) 0.062(2) Uani 1 d . .
H42A H 0.0456(3) 1.0660(4) 0.4267(4) 0.074 Uiso 1 calc R .
C43 C 0.0346(3) 1.1574(5) 0.3643(4) 0.069(2) Uani 1 d . .
C44 C 0.0609(4) 1.2297(5) 0.3630(4) 0.082(3) Uani 1 d . .
H44A H 0.0388(4) 1.2635(5) 0.3235(4) 0.098 Uiso 1 calc R .
C45 C 0.1165(3) 1.2576(4) 0.4151(5) 0.068(2) Uani 1 d . .
C46 C 0.1520(3) 1.2090(4) 0.4721(4) 0.055(2) Uani 1 d . .
C47 C 0.1474(4) 1.0798(4) 0.5370(4) 0.064(2) Uani 1 d . .
C48 C 0.1029(4) 1.0115(5) 0.5323(4) 0.102(3) Uani 1 d . .
H48A H 0.0621(4) 1.0311(5) 0.5274(4) 0.154 Uiso 1 calc R .
H48B H 0.1209(4) 0.9807(5) 0.5733(4) 0.154 Uiso 1 calc R .
H48C H 0.0980(4) 0.9800(5) 0.4933(4) 0.154 Uiso 1 calc R .
C49 C 0.1564(4) 1.1215(5) 0.6040(4) 0.103(3) Uani 1 d . .
H49A H 0.1840(4) 1.1655(5) 0.6104(4) 0.155 Uiso 1 calc R .
H49B H 0.1751(4) 1.0862(5) 0.6418(4) 0.155 Uiso 1 calc R .
H49C H 0.1158(4) 1.1388(5) 0.6017(4) 0.155 Uiso 1 calc R .
C50 C 0.2111(3) 1.0436(5) 0.5447(4) 0.089(3) Uani 1 d . .
H50A H 0.2410(3) 1.0842(5) 0.5480(4) 0.133 Uiso 1 calc R .
H50B H 0.2046(3) 1.0117(5) 0.5054(4) 0.133 Uiso 1 calc R .
H50C H 0.2275(3) 1.0123(5) 0.5854(4) 0.133 Uiso 1 calc R .
C51 C -0.0272(4) 1.1335(8) 0.3059(5) 0.113(4) Uani 1 d . .
C52 C -0.0397(7) 1.0498(9) 0.3083(9) 0.326(14) Uani 1 d . .
H52A H -0.0401(7) 1.0372(9) 0.3520(9) 0.489 Uiso 1 calc R .
H52B H -0.0067(7) 1.0205(9) 0.3021(9) 0.489 Uiso 1 calc R .
H52C H -0.0802(7) 1.0371(9) 0.2725(9) 0.489 Uiso 1 calc R .
C53 C -0.0813(5) 1.1671(11) 0.3112(8) 0.301(12) Uani 1 d . .
H53A H -0.0786(5) 1.1602(11) 0.3570(8) 0.451 Uiso 1 calc R .
H53B H -0.1191(5) 1.1422(11) 0.2793(8) 0.451 Uiso 1 calc R .
H53C H -0.0829(5) 1.2216(11) 0.3008(8) 0.451 Uiso 1 calc R .
C54 C -0.0293(7) 1.1427(16) 0.2412(6) 0.398(20) Uani 1 d . .
H54A H 0.0076(7) 1.1189(16) 0.2386(6) 0.597 Uiso 1 calc R .
H54B H -0.0299(7) 1.1971(16) 0.2309(6) 0.597 Uiso 1 calc R .
H54C H -0.0672(7) 1.1184(16) 0.2086(6) 0.597 Uiso 1 calc R .
C55 C 0.1362(4) 1.3436(5) 0.4072(6) 0.106(3) Uani 1 d . .
C56 C 0.0852(5) 1.3872(5) 0.3494(6) 0.168(5) Uani 1 d . .
H56A H 0.0466(5) 1.3879(5) 0.3568(6) 0.253 Uiso 1 calc R .
H56B H 0.0775(5) 1.3618(5) 0.3067(6) 0.253 Uiso 1 calc R .
H56C H 0.0991(5) 1.4396(5) 0.3480(6) 0.253 Uiso 1 calc R .
C57 C 0.1474(5) 1.3918(5) 0.4747(6) 0.142(4) Uani 1 d . .
H57A H 0.1794(5) 1.3665(5) 0.5136(6) 0.212 Uiso 1 calc R .
H57B H 0.1082(5) 1.3945(5) 0.4810(6) 0.212 Uiso 1 calc R .
H57C H 0.1613(5) 1.4434(5) 0.4704(6) 0.212 Uiso 1 calc R .
C58 C 0.1960(5) 1.3446(5) 0.3921(6) 0.141(4) Uani 1 d . .
H58A H 0.2299(5) 1.3174(5) 0.4277(6) 0.212 Uiso 1 calc R .
H58B H 0.2088(5) 1.3975(5) 0.3901(6) 0.212 Uiso 1 calc R .
H58C H 0.1871(5) 1.3196(5) 0.3489(6) 0.212 Uiso 1 calc R .
C61 C 0.1486(10) 0.8991(15) 0.3095(13) 0.277(14) Uiso 1 d . .
H61A H 0.1209(10) 0.9270(15) 0.3261(13) 0.333 Uiso 1 calc R .
H61B H 0.1381(10) 0.8446(15) 0.3110(13) 0.333 Uiso 1 calc R .
C62 C 0.1216(8) 0.9153(10) 0.2395(10) 0.215(8) Uiso 1 d . .
H62A H 0.1457(8) 0.8888(10) 0.2175(10) 0.258 Uiso 1 calc R .
H62B H 0.0783(8) 0.8954(10) 0.2197(10) 0.258 Uiso 1 calc R .
C63 C 0.1083(7) 1.0190(10) 0.1693(8) 0.195(6) Uiso 1 d . .
H63A H 0.0648(7) 1.0040(10) 0.1406(8) 0.233 Uiso 1 calc R .
H63B H 0.1356(7) 0.9925(10) 0.1512(8) 0.233 Uiso 1 calc R .
C64 C 0.1134(6) 1.0956(9) 0.1605(7) 0.159(5) Uiso 1 d . .
H64A H 0.0801(6) 1.1218(9) 0.1695(7) 0.191 Uiso 1 calc R .
H64B H 0.1050(6) 1.1045(9) 0.1127(7) 0.191 Uiso 1 calc R .
C65 C 0.1719(9) 1.2024(11) 0.1982(10) 0.255(10) Uiso 1 d . .
H65A H 0.1482(9) 1.2242(11) 0.2228(10) 0.307 Uiso 1 calc R .
H65B H 0.1525(9) 1.2202(11) 0.1510(10) 0.307 Uiso 1 calc R .
C66 C 0.2386(7) 1.2273(8) 0.2300(7) 0.183(6) Uiso 1 d . .
H66A H 0.2637(7) 1.1971(8) 0.2114(7) 0.219 Uiso 1 calc R .
H66B H 0.2417(7) 1.2817(8) 0.2196(7) 0.219 Uiso 1 calc R .
C67 C 0.3201(7) 1.2297(9) 0.3397(8) 0.193(7) Uiso 1 d . .
H67A H 0.3265(7) 1.2852(9) 0.3375(8) 0.232 Uiso 1 calc R .
H67B H 0.3445(7) 1.2043(9) 0.3175(8) 0.232 Uiso 1 calc R .
C68 C 0.3464(6) 1.2093(8) 0.4063(7) 0.154(5) Uiso 1 d . .
H68A H 0.3249(6) 1.2372(8) 0.4305(7) 0.185 Uiso 1 calc R .
H68B H 0.3908(6) 1.2251(8) 0.4258(7) 0.185 Uiso 1 calc R .
C69 C 0.3584(6) 1.0969(7) 0.4757(6) 0.137(4) Uiso 1 d . .
H69A H 0.3327(6) 1.1210(7) 0.4971(6) 0.165 Uiso 1 calc R .
H69B H 0.4024(6) 1.1109(7) 0.5031(6) 0.165 Uiso 1 calc R .
C70 C 0.3535(5) 1.0207(8) 0.4806(6) 0.138(4) Uiso 1 d . .
H70A H 0.3678(5) 1.0085(8) 0.5290(6) 0.165 Uiso 1 calc R .
H70B H 0.3836(5) 0.9969(8) 0.4650(6) 0.165 Uiso 1 calc R .
C71 C 0.2854(7) 0.9130(9) 0.4476(7) 0.183(6) Uiso 1 d . .
H71A H 0.2970(7) 0.8983(9) 0.4951(7) 0.219 Uiso 1 calc R .
H71B H 0.3148(7) 0.8868(9) 0.4323(7) 0.219 Uiso 1 calc R .
C72 C 0.2314(7) 0.8875(8) 0.4137(7) 0.167(5) Uiso 1 d . .
H72A H 0.2074(7) 0.8987(8) 0.4411(7) 0.201 Uiso 1 calc R .
H72B H 0.2365(7) 0.8314(8) 0.4150(7) 0.201 Uiso 1 calc R .
C91 C 0.0071(14) 0.7653(23) 0.0011(17) 0.300(25) Uani 1 d . .
H91A H -0.0142(14) 0.7296(23) 0.0170(17) 0.360 Uiso 1 calc R .
C92 C 0.0196(11) 0.8349(24) 0.0145(12) 0.250(22) Uani 1 d . .
H92A H 0.0016(11) 0.8505(24) 0.0445(12) 0.300 Uiso 1 calc R .
C93 C 0.0527(11) 0.9034(13) 0.0006(11) 0.229(13) Uani 1 d . .
H93A H 0.0566(11) 0.9535(13) 0.0182(11) 0.275 Uiso 1 calc R .
C94 C 0.0743(8) 0.8757(16) -0.0418(9) 0.190(9) Uani 1 d . .
H94A H 0.0965(8) 0.9109(16) -0.0571(9) 0.228 Uiso 1 calc R .
C95 C 0.0697(6) 0.8081(12) -0.0656(8) 0.131(5) Uani 1 d . .
H95A H 0.0893(6) 0.7950(12) -0.0948(8) 0.157 Uiso 1 calc R .
C96 C 0.0371(8) 0.7571(11) -0.0487(12) 0.184(9) Uani 1 d . .
C97 C 0.0313(9) 0.6814(10) -0.0752(12) 0.354(19) Uani 1 d . .
H97A H 0.0064(9) 0.6504(10) -0.0576(12) 0.531 Uiso 1 calc R .
H97B H 0.0729(9) 0.6588(10) -0.0617(12) 0.531 Uiso 1 calc R .
H97C H 0.0107(9) 0.6833(10) -0.1243(12) 0.531 Uiso 1 calc R .
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'
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'
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
O21 Cs1 O23 103.60(14) . . ?
O21 Cs1 O25 105.08(15) . . ?
O23 Cs1 O25 102.47(14) . . ?
O21 Cs1 O26 53.90(15) . . ?
O23 Cs1 O26 123.21(13) . . ?
O25 Cs1 O26 52.92(15) . . ?
O21 Cs1 O22 52.58(14) . . ?
O23 Cs1 O22 52.35(14) . . ?
O25 Cs1 O22 122.50(12) . . ?
O26 Cs1 O22 94.97(14) . . ?
O21 Cs1 O24 124.64(13) . . ?
O23 Cs1 O24 52.03(15) . . ?
O25 Cs1 O24 52.22(15) . . ?
O26 Cs1 O24 95.19(14) . . ?
O22 Cs1 O24 94.23(14) . . ?
O21 Cs1 C6 107.35(14) . . ?
O23 Cs1 C6 128.32(14) . . ?
O25 Cs1 C6 107.96(14) . . ?
O26 Cs1 C6 108.47(14) . . ?
O22 Cs1 C6 128.50(14) . . ?
O24 Cs1 C6 126.96(14) . . ?
O21 Cs1 C5 130.13(13) . . ?
O23 Cs1 C5 111.25(13) . . ?
O25 Cs1 C5 101.01(13) . . ?
O26 Cs1 C5 122.55(14) . . ?
O22 Cs1 C5 135.00(13) . . ?
O24 Cs1 C5 104.97(13) . . ?
C6 Cs1 C5 23.08(13) . . ?
O21 Cs1 C1 93.28(14) . . ?
O23 Cs1 C1 117.28(14) . . ?
O25 Cs1 C1 130.65(14) . . ?
O26 Cs1 C1 115.53(14) . . ?
O22 Cs1 C1 105.18(14) . . ?
O24 Cs1 C1 141.35(13) . . ?
C6 Cs1 C1 23.33(13) . . ?
C5 Cs1 C1 39.16(14) . . ?
O21 Cs1 C4 134.68(14) . . ?
O23 Cs1 C4 90.82(13) . . ?
O25 Cs1 C4 113.43(14) . . ?
O26 Cs1 C4 144.10(14) . . ?
O22 Cs1 C4 116.94(14) . . ?
O24 Cs1 C4 98.21(13) . . ?
C6 Cs1 C4 38.84(14) . . ?
C5 Cs1 C4 21.55(13) . . ?
C1 Cs1 C4 43.20(13) . . ?
O21 Cs1 P1 94.23(10) . . ?
O23 Cs1 P1 155.91(10) . . ?
O25 Cs1 P1 88.08(10) . . ?
O26 Cs1 P1 80.44(10) . . ?
O22 Cs1 P1 137.65(10) . . ?
O24 Cs1 P1 128.05(10) . . ?
C6 Cs1 P1 28.31(11) . . ?
C5 Cs1 P1 44.89(10) . . ?
C1 Cs1 P1 44.49(11) . . ?
C4 Cs1 P1 65.09(10) . . ?
O21 Cs1 C2 99.97(14) . . ?
O23 Cs1 C2 96.18(14) . . ?
O25 Cs1 C2 144.00(13) . . ?
O26 Cs1 C2 135.14(14) . . ?
O22 Cs1 C2 93.26(13) . . ?
O24 Cs1 C2 128.04(14) . . ?
C6 Cs1 C2 38.68(14) . . ?
C5 Cs1 C2 43.15(13) . . ?
C1 Cs1 C2 21.12(12) . . ?
C4 Cs1 C2 35.11(13) . . ?
P1 Cs1 C2 64.43(10) . . ?
O64 Cs2 O66 104.7(2) . . ?
O64 Cs2 O65 53.1(2) . . ?
O66 Cs2 O65 54.4(2) . . ?
O64 Cs2 O62 101.2(3) . . ?
O66 Cs2 O62 96.7(3) . . ?
O65 Cs2 O62 119.5(2) . . ?
O64 Cs2 O63 52.4(3) . . ?
O66 Cs2 O63 117.8(2) . . ?
O65 Cs2 O63 93.6(3) . . ?
O62 Cs2 O63 50.6(3) . . ?
O64 Cs2 C46 105.6(2) . . ?
O66 Cs2 C46 106.8(2) . . ?
O65 Cs2 C46 102.5(2) . . ?
O62 Cs2 C46 137.9(2) . . ?
O63 Cs2 C46 133.5(2) . . ?
O64 Cs2 O61 126.4(3) . . ?
O66 Cs2 O61 50.3(3) . . ?
O65 Cs2 O61 97.6(3) . . ?
O62 Cs2 O61 50.7(3) . . ?
O63 Cs2 O61 94.1(3) . . ?
C46 Cs2 O61 125.7(3) . . ?
O64 Cs2 C41 129.8(2) . . ?
O66 Cs2 C41 98.2(2) . . ?
O65 Cs2 C41 116.4(2) . . ?
O62 Cs2 C41 119.8(2) . . ?
O63 Cs2 C41 142.7(2) . . ?
C46 Cs2 C41 24.19(14) . . ?
O61 Cs2 C41 102.6(3) . . ?
O64 Cs2 C45 93.6(2) . . ?
O66 Cs2 C45 129.8(2) . . ?
O65 Cs2 C45 111.5(2) . . ?
O62 Cs2 C45 125.3(2) . . ?
O63 Cs2 C45 110.4(2) . . ?
C46 Cs2 C45 23.3(2) . . ?
O61 Cs2 C45 139.8(3) . . ?
C41 Cs2 C45 39.9(2) . . ?
O64 Cs2 C42 137.2(2) . . ?
O66 Cs2 C42 109.9(2) . . ?
O65 Cs2 C42 138.5(2) . . ?
O62 Cs2 C42 99.0(2) . . ?
O63 Cs2 C42 124.6(3) . . ?
C46 Cs2 C42 40.4(2) . . ?
O61 Cs2 C42 95.4(3) . . ?
C41 Cs2 C42 22.09(13) . . ?
C45 Cs2 C42 44.5(2) . . ?
O64 Cs2 C44 101.6(2) . . ?
O66 Cs2 C44 142.8(2) . . ?
O65 Cs2 C44 132.3(2) . . ?
O62 Cs2 C44 103.5(2) . . ?
O63 Cs2 C44 99.0(2) . . ?
C46 Cs2 C44 39.8(2) . . ?
O61 Cs2 C44 126.7(3) . . ?
C41 Cs2 C44 44.6(2) . . ?
C45 Cs2 C44 21.9(2) . . ?
C42 Cs2 C44 36.7(2) . . ?
O64 Cs2 C43 121.6(2) . . ?
O66 Cs2 C43 130.5(2) . . ?
O65 Cs2 C43 149.2(2) . . ?
O62 Cs2 C43 91.1(2) . . ?
O63 Cs2 C43 104.7(3) . . ?
C46 Cs2 C43 47.2(2) . . ?
O61 Cs2 C43 105.4(3) . . ?
C41 Cs2 C43 38.9(2) . . ?
C45 Cs2 C43 38.9(2) . . ?
C42 Cs2 C43 21.07(14) . . ?
C44 Cs2 C43 21.4(2) . . ?
C6 P1 Cs1 62.4(2) . . ?
C46 P2 Cs2 56.0(2) . . ?
C21 O21 C32 113.6(7) . . ?
C21 O21 Cs1 124.1(5) . . ?
C32 O21 Cs1 119.2(5) . . ?
C23 O22 C22 112.9(6) . . ?
C23 O22 Cs1 104.5(4) . . ?
C22 O22 Cs1 101.8(4) . . ?
C24 O23 C25 112.5(6) . . ?
C24 O23 Cs1 122.5(4) . . ?
C25 O23 Cs1 121.8(5) . . ?
C27 O24 C26 116.6(7) . . ?
C27 O24 Cs1 103.5(4) . . ?
C26 O24 Cs1 99.8(4) . . ?
C29 O25 C28 111.7(7) . . ?
C29 O25 Cs1 120.0(5) . . ?
C28 O25 Cs1 123.2(5) . . ?
C31 O26 C30 111.9(7) . . ?
C31 O26 Cs1 100.8(4) . . ?
C30 O26 Cs1 103.4(4) . . ?
C61 O61 C72 151.5(26) . . ?
C61 O61 Cs2 96.7(20) . . ?
C72 O61 Cs2 98.3(8) . . ?
C63 O62 C62 122.5(16) . . ?
C63 O62 Cs2 119.4(11) . . ?
C62 O62 Cs2 115.9(10) . . ?
C65 O63 C64 116.0(16) . . ?
C65 O63 Cs2 100.5(12) . . ?
C64 O63 Cs2 106.1(8) . . ?
C67 O64 C66 119.3(13) . . ?
C67 O64 Cs2 119.0(10) . . ?
C66 O64 Cs2 117.2(8) . . ?
C69 O65 C68 124.0(11) . . ?
C69 O65 Cs2 99.0(7) . . ?
C68 O65 Cs2 100.7(6) . . ?
C71 O66 C70 124.6(12) . . ?
C71 O66 Cs2 125.5(10) . . ?
C70 O66 Cs2 109.8(6) . . ?
C2 C1 C6 118.5(6) . . ?
C2 C1 C7 116.9(6) . . ?
C6 C1 C7 124.5(6) . . ?
C2 C1 Cs1 87.6(4) . . ?
C6 C1 Cs1 68.1(3) . . ?
C7 C1 Cs1 114.3(4) . . ?
C3 C2 C1 123.5(6) . . ?
C3 C2 Cs1 82.8(4) . . ?
C1 C2 Cs1 71.3(3) . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C11 122.0(6) . . ?
C2 C3 C11 120.7(7) . . ?
C3 C4 C5 124.0(6) . . ?
C3 C4 Cs1 84.4(4) . . ?
C5 C4 Cs1 70.7(4) . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 C15 116.4(6) . . ?
C6 C5 C15 124.6(6) . . ?
C4 C5 Cs1 87.7(4) . . ?
C6 C5 Cs1 69.5(3) . . ?
C15 C5 Cs1 111.4(4) . . ?
C5 C6 C1 116.4(6) . . ?
C5 C6 P1 123.0(5) . . ?
C1 C6 P1 120.4(5) . . ?
C5 C6 Cs1 87.4(3) . . ?
C1 C6 Cs1 88.6(3) . . ?
P1 C6 Cs1 89.2(2) . . ?
C8 C7 C9 105.4(6) . . ?
C8 C7 C10 105.3(6) . . ?
C9 C7 C10 110.5(6) . . ?
C8 C7 C1 112.1(6) . . ?
C9 C7 C1 111.9(6) . . ?
C10 C7 C1 111.3(5) . . ?
C14 C11 C13 104.1(12) . . ?
C14 C11 C12 105.7(10) . . ?
C13 C11 C12 105.9(11) . . ?
C14 C11 C3 111.0(7) . . ?
C13 C11 C3 113.8(7) . . ?
C12 C11 C3 115.4(7) . . ?
C5 C15 C17 109.5(5) . . ?
C5 C15 C16 113.2(5) . . ?
C17 C15 C16 111.9(6) . . ?
C5 C15 C18 113.5(5) . . ?
C17 C15 C18 104.8(6) . . ?
C16 C15 C18 103.7(5) . . ?
O21 C21 C22 109.9(7) . . ?
O22 C22 C21 108.4(7) . . ?
O22 C23 C24 111.0(7) . . ?
O23 C24 C23 110.1(7) . . ?
O23 C25 C26 110.3(7) . . ?
O24 C26 C25 109.9(7) . . ?
O24 C27 C28 112.2(7) . . ?
O25 C28 C27 108.7(7) . . ?
O25 C29 C30 109.2(7) . . ?
O26 C30 C29 108.8(7) . . ?
O26 C31 C32 109.4(7) . . ?
O21 C32 C31 110.7(7) . . ?
C42 C41 C46 120.1(7) . . ?
C42 C41 C47 116.5(6) . . ?
C46 C41 C47 123.5(6) . . ?
C42 C41 Cs2 85.1(4) . . ?
C46 C41 Cs2 74.5(4) . . ?
C47 C41 Cs2 111.5(4) . . ?
C43 C42 C41 125.1(7) . . ?
C43 C42 Cs2 84.1(4) . . ?
C41 C42 Cs2 72.8(4) . . ?
C42 C43 C44 115.3(7) . . ?
C42 C43 C51 124.8(9) . . ?
C44 C43 C51 119.7(9) . . ?
C42 C43 Cs2 74.8(4) . . ?
C44 C43 Cs2 77.9(4) . . ?
C51 C43 Cs2 120.0(6) . . ?
C45 C44 C43 124.0(8) . . ?
C45 C44 Cs2 74.4(4) . . ?
C43 C44 Cs2 80.7(4) . . ?
C44 C45 C46 120.0(7) . . ?
C44 C45 C55 116.6(8) . . ?
C46 C45 C55 123.4(8) . . ?
C44 C45 Cs2 83.8(5) . . ?
C46 C45 Cs2 70.5(4) . . ?
C55 C45 Cs2 117.3(5) . . ?
C45 C46 C41 115.0(6) . . ?
C45 C46 P2 124.1(6) . . ?
C41 C46 P2 120.8(5) . . ?
C45 C46 Cs2 86.2(4) . . ?
C41 C46 Cs2 81.3(4) . . ?
P2 C46 Cs2 97.9(2) . . ?
C48 C47 C50 106.0(6) . . ?
C48 C47 C49 104.8(6) . . ?
C50 C47 C49 108.9(6) . . ?
C48 C47 C41 114.0(6) . . ?
C50 C47 C41 111.8(6) . . ?
C49 C47 C41 110.9(6) . . ?
C54 C51 C53 111.0(14) . . ?
C54 C51 C52 102.7(14) . . ?
C53 C51 C52 102.0(12) . . ?
C54 C51 C43 116.0(9) . . ?
C53 C51 C43 112.5(10) . . ?
C52 C51 C43 111.4(10) . . ?
C56 C55 C58 106.6(9) . . ?
C56 C55 C45 113.1(8) . . ?
C58 C55 C45 110.7(7) . . ?
C56 C55 C57 105.6(8) . . ?
C58 C55 C57 110.7(8) . . ?
C45 C55 C57 110.0(8) . . ?
O61 C61 C62 137.8(31) . . ?
O62 C62 C61 112.0(19) . . ?
O62 C63 C64 119.9(16) . . ?
C63 C64 O63 117.2(13) . . ?
O63 C65 C66 107.8(18) . . ?
O64 C66 C65 110.1(13) . . ?
O64 C67 C68 120.3(16) . . ?
C67 C68 O65 113.5(13) . . ?
O65 C69 C70 119.5(13) . . ?
C69 C70 O66 120.5(11) . . ?
O66 C71 C72 117.9(16) . . ?
C71 C72 O61 130.0(16) . . ?
C92 C91 C96 97.3(20) . . ?
C91 C92 C93 143.6(35) . . ?
C91 C92 C96 46.0(22) . . ?
C93 C92 C96 97.7(15) . . ?
C94 C93 C92 102.7(23) . . ?
C95 C94 C93 129.3(31) . . ?
C94 C95 C96 118.6(23) . . ?
C95 C96 C97 119.2(32) . . ?
C95 C96 C91 128.3(25) . . ?
C97 C96 C91 112.3(25) . . ?
C95 C96 C92 91.7(14) . . ?
C97 C96 C92 149.0(26) . . ?
C91 C96 C92 36.7(16) . . ?
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 O21 3.048(5) . ?
Cs1 O23 3.127(5) . ?
Cs1 O25 3.127(5) . ?
Cs1 O26 3.186(5) . ?
Cs1 O22 3.273(5) . ?
Cs1 O24 3.299(5) . ?
Cs1 C6 3.411(6) . ?
Cs1 C5 3.637(6) . ?
Cs1 C1 3.675(6) . ?
Cs1 C4 3.850(6) . ?
Cs1 P1 3.847(2) . ?
Cs1 C2 3.878(6) . ?
Cs2 O64 3.066(9) . ?
Cs2 O66 3.117(8) . ?
Cs2 O65 3.202(6) . ?
Cs2 O62 3.252(10) . ?
Cs2 O63 3.268(9) . ?
Cs2 C46 3.405(6) . ?
Cs2 O61 3.448(11) . ?
Cs2 C41 3.494(7) . ?
Cs2 C45 3.605(7) . ?
Cs2 C42 3.644(6) . ?
Cs2 C44 3.721(7) . ?
Cs2 C43 3.756(7) . ?
P1 C6 1.825(6) . ?
P2 C46 1.807(7) . ?
O21 C21 1.387(8) . ?
O21 C32 1.434(9) . ?
O22 C23 1.381(8) . ?
O22 C22 1.406(8) . ?
O23 C24 1.387(8) . ?
O23 C25 1.390(8) . ?
O24 C27 1.404(8) . ?
O24 C26 1.413(8) . ?
O25 C29 1.405(9) . ?
O25 C28 1.412(9) . ?
O26 C31 1.407(9) . ?
O26 C30 1.402(8) . ?
O61 C61 0.98(2) . ?
O61 C72 1.366(14) . ?
O62 C63 1.224(15) . ?
O62 C62 1.36(2) . ?
O63 C65 1.23(2) . ?
O63 C64 1.385(14) . ?
O64 C67 1.225(13) . ?
O64 C66 1.474(13) . ?
O65 C69 1.262(11) . ?
O65 C68 1.432(12) . ?
O66 C71 1.220(13) . ?
O66 C70 1.419(11) . ?
C1 C2 1.398(8) . ?
C1 C6 1.456(8) . ?
C1 C7 1.546(8) . ?
C2 C3 1.385(8) . ?
C3 C4 1.345(8) . ?
C3 C11 1.518(9) . ?
C4 C5 1.415(8) . ?
C5 C6 1.427(8) . ?
C5 C15 1.541(8) . ?
C7 C8 1.538(9) . ?
C7 C9 1.534(9) . ?
C7 C10 1.552(9) . ?
C11 C14 1.399(12) . ?
C11 C13 1.397(12) . ?
C11 C12 1.439(11) . ?
C15 C17 1.541(8) . ?
C15 C16 1.542(8) . ?
C15 C18 1.547(9) . ?
C21 C22 1.511(10) . ?
C23 C24 1.482(11) . ?
C25 C26 1.470(10) . ?
C27 C28 1.447(10) . ?
C29 C30 1.476(10) . ?
C31 C32 1.445(10) . ?
C41 C42 1.375(8) . ?
C41 C46 1.448(9) . ?
C41 C47 1.548(9) . ?
C42 C43 1.357(9) . ?
C43 C44 1.386(10) . ?
C43 C51 1.517(10) . ?
C44 C45 1.394(10) . ?
C45 C46 1.428(9) . ?
C45 C55 1.573(10) . ?
C47 C48 1.531(9) . ?
C47 C50 1.534(9) . ?
C47 C49 1.534(9) . ?
C51 C54 1.369(13) . ?
C51 C53 1.412(14) . ?
C51 C52 1.47(2) . ?
C55 C56 1.512(12) . ?
C55 C58 1.531(11) . ?
C55 C57 1.588(13) . ?
C61 C62 1.39(2) . ?
C63 C64 1.34(2) . ?
C65 C66 1.46(2) . ?
C67 C68 1.35(2) . ?
C69 C70 1.321(13) . ?
C71 C72 1.235(14) . ?
C91 C92 1.24(6) . ?
C91 C96 1.49(4) . ?
C92 C93 1.49(3) . ?
C92 C96 2.05(4) . ?
C93 C94 1.28(2) . ?
C94 C95 1.26(2) . ?
C95 C96 1.29(2) . ?
C96 C97 1.40(2) . ?
