#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:46:54 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569946.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_1569946
loop_
_publ_author_name
'Boggiano, Andrew C.'
'Studvick, Chad M.'
'Steiner, Alexander'
'Bacsa, John'
'Popov, Ivan A.'
'La Pierre, Henry S.'
_publ_section_title
;
 Structural distortion by alkali metal cations modulates the redox and
 electronic properties of Ce³⁺ imidophosphorane complexes.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11708
_journal_page_last               11717
_journal_paper_doi               10.1039/d3sc04262f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C60 H138 Ce N16 O P4 Rb), 3(C4 H10 O)'
_chemical_formula_sum            'C132 H306 Ce2 N32 O5 P8 Rb2'
_chemical_formula_weight         3121.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.768(3)
_cell_angle_beta                 105.731(3)
_cell_angle_gamma                108.564(3)
_cell_formula_units_Z            1
_cell_length_a                   13.8280(10)
_cell_length_b                   13.9994(10)
_cell_length_c                   23.9161(17)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.392
_cell_measurement_theta_min      2.508
_cell_volume                     4135.0(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85806
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.5662
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0939 after correction.
The Ratio of minimum to maximum transmission is 0.7202.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.256
_refine_diff_density_max         5.436
_refine_diff_density_min         -2.937
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         15631
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1091P)²+68.0431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13918
_reflns_number_total             15631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04262f2.cif
_cod_data_source_block           cerb_a900
_cod_depositor_comments
'Adding full bibliography for 1569945--1569949.cif.'
_cod_database_code               1569946
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Shared sites
{H4SG, H2SK}
2. Others
 Fixed Sof: O1S(0.5) C1S(0.5) H1SE(0.5) H1SF(0.5) C2S(0.5) H2SG(0.5) H2SH(0.5)
 H2SI(0.5) C3S(0.5) H3SE(0.5) H3SF(0.5) C4S(0.5) H4SG(0.5) H4SH(0.5) H4SI(0.5)
 O1(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) O1SE(0.5)
 C1SE(0.5) H1SG(0.5) H1SH(0.5) C2SE(0.5) H2SJ(0.5) H2SK(0.5) H2SL(0.5)
 C3SE(0.5) H3SG(0.5) H3SH(0.5) C4SE(0.5) H4SJ(0.5) H4SK(0.5) H4SL(0.5)
 O1SB(0.5) C1SB(0.5) H1SA(0.5) H1SB(0.5) C2SB(0.5) H2SA(0.5) H2SB(0.5)
 H2SC(0.5) C3SB(0.5) H3SA(0.5) H3SB(0.5) C4SB(0.5) H4SA(0.5) H4SB(0.5)
 H4SC(0.5) O1SC(0.5) C1SC(0.5) H1SC(0.5) H1SD(0.5) C2SC(0.5) H2SD(0.5)
 H2SE(0.5) H2SF(0.5) C3SC(0.5) H3SC(0.5) H3SD(0.5) C4SC(0.5) H4SD(0.5)
 H4SE(0.5) H4SF(0.5)
 Fixed Uiso: H1A(0.029) H1B(0.029) H2A(0.044) H2B(0.044) H4A(0.068) H4B(0.068)
 H4C(0.068) H5A(0.098) H5B(0.098) H5C(0.098) H6A(0.075) H6B(0.075) H6C(0.075)
 H8A(0.048) H8B(0.048) H8C(0.048) H9A(0.048) H9B(0.048) H9C(0.048) H10A(0.04)
 H10B(0.04) H10C(0.04) H11A(0.038) H11B(0.038) H12A(0.062) H12B(0.062)
 H12C(0.062) H13A(0.025) H13B(0.025) H14A(0.04) H14B(0.04) H14C(0.04)
 H15A(0.03) H15B(0.03) H16A(0.029) H16B(0.029) H18A(0.052) H18B(0.052)
 H18C(0.052) H19A(0.051) H19B(0.051) H19C(0.051) H20A(0.064) H20B(0.064)
 H20C(0.064) H22A(0.044) H22B(0.044) H22C(0.044) H23A(0.059) H23B(0.059)
 H23C(0.059) H24A(0.045) H24B(0.045) H24C(0.045) H25A(0.025) H25B(0.025)
 H26A(0.048) H26B(0.048) H26C(0.048) H27A(0.028) H27B(0.028) H28A(0.043)
 H28B(0.043) H28C(0.043) H29A(0.033) H29B(0.033) H30A(0.036) H30B(0.036)
 H32A(0.064) H32B(0.064) H32C(0.064) H33A(0.083) H33B(0.083) H33C(0.083)
 H34A(0.062) H34B(0.062) H34C(0.062) H36A(0.04) H36B(0.04) H36C(0.04)
 H37A(0.038) H37B(0.038) H37C(0.038) H38A(0.046) H38B(0.046) H38C(0.046)
 H39A(0.033) H39B(0.033) H40A(0.077) H40B(0.077) H40C(0.077) H41A(0.039)
 H41B(0.039) H42A(0.059) H42B(0.059) H42C(0.059) H44A(0.059) H44B(0.059)
 H44C(0.059) H45A(0.093) H45B(0.093) H45C(0.093) H46A(0.078) H46B(0.078)
 H46C(0.078) H47A(0.069) H47B(0.069) H48A(0.055) H48B(0.055) H50A(0.054)
 H50B(0.054) H50C(0.054) H51A(0.05) H51B(0.05) H51C(0.05) H52A(0.05) H52B(0.05)
 H52C(0.05) H53A(0.07) H53B(0.07) H53C(0.07) H54A(0.041) H54B(0.041)
 H55A(0.039) H55B(0.039) H56A(0.068) H56B(0.068) H56C(0.068) H1SE(0.127)
 H1SF(0.127) H2SG(0.159) H2SH(0.159) H2SI(0.159) H3SE(0.127) H3SF(0.127)
 H4SG(0.159) H4SH(0.159) H4SI(0.159) H1AA(0.11) H1AB(0.11) H1BA(0.138)
 H1BB(0.138) H1BC(0.138) H1CA(0.11) H1CB(0.11) H1DA(0.138) H1DB(0.138)
 H1DC(0.138) H1SG(0.127) H1SH(0.127) H2SJ(0.159) H2SK(0.159) H2SL(0.159)
 H3SG(0.127) H3SH(0.127) H4SJ(0.159) H4SK(0.159) H4SL(0.159) H1SA(0.046)
 H1SB(0.046) H2SA(0.06) H2SB(0.06) H2SC(0.06) H3SA(0.046) H3SB(0.046)
 H4SA(0.073) H4SB(0.073) H4SC(0.073) H1SC(0.047) H1SD(0.047) H2SD(0.073)
 H2SE(0.073) H2SF(0.073) H3SC(0.046) H3SD(0.046) H4SD(0.06) H4SE(0.06)
 H4SF(0.06)
 Fixed X: H1A(0.434388) H1B(0.370368) H2A(0.25708) H2B(0.287078) H4A(0.411521)
 H4B(0.32241) H4C(0.415337) H5A(0.290071) H5B(0.195181) H5C(0.189634)
 H6A(0.261194) H6B(0.180719) H6C(0.167686) H8A(0.443673) H8B(0.558082)
 H8C(0.484281) H9A(0.63681) H9B(0.65012) H9C(0.538272) H10A(0.637721)
 H10B(0.711205) H10C(0.693418) H11A(0.623872) H11B(0.718298) H12A(0.704883)
 H12B(0.68775) H12C(0.586084) H13A(0.534328) H13B(0.575236) H14A(0.712491)
 H14B(0.707326) H14C(0.755011) H15A(0.010703) H15B(0.07504) H16A(0.074939)
 H16B(0.084547) H18A(0.426352) H18B(0.426952) H18C(0.416427) H19A(0.169398)
 H19B(0.271135) H19C(0.283839) H20A(0.23978) H20B(0.268236) H20C(0.153419)
 H22A(0.318) H22B(0.240721) H22C(0.245272) H23A(0.099825) H23B(0.150708)
 H23C(0.227851) H24A(0.048351) H24B(0.04549) H24C(-0.009908) H25A(0.474873)
 H25B(0.41776) H26A(0.419009) H26B(0.476198) H26C(0.538908) H27A(0.168161)
 H27B(0.258703) H28A(0.15297) H28B(0.271189) H28C(0.175677) H29A(0.972055)
 H29B(0.878944) H30A(0.880841) H30B(1.006023) H32A(0.971289) H32B(0.943497)
 H32C(0.849814) H33A(1.078779) H33B(1.087273) H33C(1.109015) H34A(0.801327)
 H34B(0.888763) H34C(0.899827) H36A(0.651691) H36B(0.637266) H36C(0.741903)
 H37A(0.701099) H37B(0.613738) H37C(0.626209) H38A(0.864222) H38B(0.758496)
 H38C(0.844307) H39A(0.83106) H39B(0.724257) H40A(0.785672) H40B(0.691441)
 H40C(0.678648) H41A(0.905564) H41B(0.964749) H42A(0.988963) H42B(1.076033)
 H42C(1.052572) H44A(0.705614) H44B(0.69561) H44C(0.665391) H45A(0.476983)
 H45B(0.582794) H45C(0.593649) H46A(0.485271) H46B(0.511946) H46C(0.407286)
 H47A(0.404437) H47B(0.347161) H48A(0.284309) H48B(0.341739) H50A(0.2399)
 H50B(0.280804) H50C(0.332984) H51A(0.504858) H51B(0.454882) H51C(0.539523)
 H52A(0.393433) H52B(0.31331) H52C(0.278101) H53A(0.809312) H53B(0.820758)
 H53C(0.710076) H54A(0.790772) H54B(0.709069) H55A(0.654773) H55B(0.591632)
 H56A(0.744485) H56B(0.814373) H56C(0.769783) H1SE(0.087393) H1SF(0.014987)
 H2SG(-0.049331) H2SH(-0.066943) H2SI(-0.13936) H3SE(0.070333) H3SF(0.139723)
 H4SG(0.092924) H4SH(-0.032246) H4SI(0.037252) H1AA(-0.167487) H1AB(-0.104644)
 H1BA(-0.230166) H1BB(-0.173778) H1BC(-0.110926) H1CA(0.101914) H1CB(0.031423)
 H1DA(0.204059) H1DB(0.18734) H1DC(0.116737) H1SG(-0.011221) H1SH(0.117604)
 H2SJ(-0.02648) H2SK(0.091184) H2SL(0.077878) H3SG(0.080932) H3SH(-0.039131)
 H4SJ(-0.04112) H4SK(0.036619) H4SL(-0.08363) H1SA(0.206918) H1SB(0.094798)
 H2SA(0.006142) H2SB(0.119046) H2SC(0.0983) H3SA(-0.005232) H3SB(-0.042572)
 H4SA(-0.108313) H4SB(-0.085982) H4SC(0.002048) H1SC(0.010846) H1SD(-0.02873)
 H2SD(-0.028153) H2SE(-0.133927) H2SF(-0.07172) H3SC(0.19546) H3SD(0.084505)
 H4SD(-0.013188) H4SE(0.088971) H4SF(0.085573)
 Fixed Y: H1A(-0.013416) H1B(-0.077489) H2A(0.005643) H2B(0.02353)
 H4A(0.338559) H4B(0.365984) H4C(0.34099) H5A(0.207305) H5B(0.112921)
 H5C(0.225791) H6A(0.206622) H6B(0.240573) H6C(0.121928) H8A(-0.103512) H8B(-
 0.073831) H8C(-0.007081) H9A(0.006636) H9B(-0.065433) H9C(-0.095858)
 H10A(0.148219) H10B(0.082431) H10C(0.158599) H11A(0.367129) H11B(0.349892)
 H12A(0.511717) H12B(0.442757) H12C(0.453799) H13A(0.167361) H13B(0.286968)
 H14A(0.180776) H14B(0.22147) H14C(0.301824) H15A(0.020012) H15B(0.024237)
 H16A(-0.126865) H16B(-0.085469) H18A(-0.010216) H18B(-0.118477) H18C(-
 0.035237) H19A(-0.174124) H19B(-0.209607) H19C(-0.09672) H20A(-0.174785) H20B(-
 0.248219) H20C(-0.235743) H22A(0.302767) H22B(0.368019) H22C(0.297439)
 H23A(0.168644) H23B(0.291112) H23C(0.226151) H24A(0.209045) H24B(0.284381)
 H24C(0.162364) H25A(0.202701) H25B(0.25185) H26A(0.126672) H26B(0.07752)
 H26C(0.190787) H27A(0.03003) H27B(0.038985) H28A(0.129551) H28B(0.210885)
 H28C(0.196963) H29A(0.167672) H29B(0.092798) H30A(0.223776) H30B(0.263984)
 H32A(0.523527) H32B(0.574053) H32C(0.486711) H33A(0.414725) H33B(0.531875)
 H33C(0.472402) H34A(0.378185) H34B(0.479647) H34C(0.370089) H36A(0.157666)
 H36B(0.052069) H36C(0.152348) H37A(-0.00391) H37B(-0.041171) H37C(0.060567)
 H38A(0.059827) H38B(-0.04141) H38C(-0.006274) H39A(0.48322) H39B(0.409945)
 H40A(0.375647) H40B(0.417577) H40C(0.302321) H41A(0.314148) H41B(0.302719)
 H42A(0.497028) H42B(0.442887) H42C(0.482017) H44A(0.667846) H44B(0.594496)
 H44C(0.545736) H45A(0.675418) H45B(0.668771) H45C(0.745529) H46A(0.433484)
 H46B(0.481968) H46C(0.483402) H47A(0.686223) H47B(0.564025) H48A(0.554211)
 H48B(0.676386) H50A(0.456021) H50B(0.436745) H50C(0.409145) H51A(0.513177)
 H51B(0.561058) H51C(0.635384) H52A(0.711677) H52B(0.622838) H52C(0.64032)
 H53A(0.721499) H53B(0.611858) H53C(0.62622) H54A(0.649648) H54B(0.5414)
 H55A(0.771765) H55B(0.765864) H56A(0.827738) H56B(0.804562) H56C(0.896406)
 H1SE(0.09261) H1SF(0.057694) H2SG(0.162602) H2SH(0.084487) H2SI(0.049565)
 H3SE(-0.084774) H3SF(-0.058434) H4SG(-0.233453) H4SH(-0.249211) H4SI(-0.22283)
 H1AA(-0.539337) H1AB(-0.431118) H1BA(-0.413234) H1BB(-0.452933) H1BC(-0.3447)
 H1CA(-0.372151) H1CB(-0.469869) H1DA(-0.474034) H1DB(-0.473079) H1DC(-
 0.570952) H1SG(-0.148145) H1SH(-0.104276) H2SJ(-0.243704) H2SK(-0.238085)
 H2SL(-0.162238) H3SG(0.074821) H3SH(-0.007948) H4SJ(0.154921) H4SK(0.161611)
 H4SL(0.078713) H1SA(-0.198009) H1SB(-0.281715) H2SA(-0.234329) H2SB(-0.152272)
 H2SC(-0.272748) H3SA(-0.108774) H3SB(-0.159024) H4SA(-0.265044) H4SB(-
 0.318679) H4SC(-0.285313) H1SC(-0.067271) H1SD(-0.128871) H2SD(-0.226623)
 H2SE(-0.219998) H2SF(-0.286559) H3SC(-0.190341) H3SD(-0.271877) H4SD(-
 0.224461) H4SE(-0.125983) H4SF(-0.239204)
 Fixed Z: H1A(0.948468) H1B(0.88158) H2A(0.866219) H2B(0.937112) H4A(0.970977)
 H4B(0.924107) H4C(0.904837) H5A(0.99316) H5B(0.945122) H5C(0.950168)
 H6A(0.819661) H6B(0.847011) H6C(0.834504) H8A(0.808663) H8B(0.798029)
 H8C(0.779122) H9A(0.954258) H9B(0.902742) H9C(0.916358) H10A(0.837359)
 H10B(0.859367) H10C(0.906829) H11A(0.898929) H11B(0.947641) H12A(0.975123)
 H12B(1.023608) H12C(0.977139) H13A(0.999812) H13B(1.02873) H14A(1.008563)
 H14B(1.072264) H14C(1.03467) H15A(0.575933) H15B(0.643734) H16A(0.598765)
 H16B(0.53937) H18A(0.603601) H18B(0.619393) H18C(0.666093) H19A(0.510942)
 H19B(0.524321) H19C(0.51196) H20A(0.66603) H20B(0.622481) H20C(0.60266)
 H22A(0.641561) H22B(0.631268) H22C(0.575806) H23A(0.691728) H23B(0.70011)
 H23C(0.713924) H24A(0.542315) H24B(0.596294) H24C(0.588085) H25A(0.593133)
 H25B(0.542522) H26A(0.469057) H26B(0.519713) H26C(0.512337) H27A(0.49791)
 H27B(0.466949) H28A(0.423855) H28B(0.4596) H28C(0.487367) H29A(0.769841)
 H29B(0.790454) H30A(0.855844) H30B(0.8602) H32A(0.791022) H32B(0.84481)
 H32C(0.792033) H33A(0.910557) H33B(0.913027) H33C(0.859749) H34A(0.868801)
 H34B(0.914808) H34C(0.919315) H36A(0.643867) H36B(0.603971) H36C(0.614857)
 H37A(0.747643) H37B(0.682723) H37C(0.725526) H38A(0.653768) H38B(0.637802)
 H38C(0.703155) H39A(0.673797) H39B(0.683386) H40A(0.580565) H40B(0.582637)
 H40C(0.590168) H41A(0.633788) H41B(0.698732) H42A(0.665075) H42B(0.669844)
 H42C(0.728242) H44A(0.691436) H44B(0.632701) H44C(0.686194) H45A(0.583412)
 H45B(0.570792) H45C(0.628366) H46A(0.616953) H46B(0.562648) H46C(0.578715)
 H47A(0.656033) H47B(0.632951) H48A(0.703459) H48B(0.726598) H50A(0.765411)
 H50B(0.831095) H50C(0.782524) H51A(0.860186) H51B(0.903816) H51C(0.878368)
 H52A(0.848083) H52B(0.868734) H52C(0.802228) H53A(0.902253) H53B(0.905727)
 H53C(0.904761) H54A(0.806805) H54B(0.8098) H55A(0.848854) H55B(0.781146)
 H56A(0.759323) H56B(0.817942) H56C(0.822883) H1SE(1.011771) H1SF(1.053415)
 H2SG(0.993846) H2SH(0.93517) H2SI(0.97682) H3SE(1.063388) H3SF(1.019562)
 H4SG(1.023743) H4SH(1.001735) H4SI(0.957839) H1AA(0.469834) H1AB(0.456524)
 H1BA(0.502545) H1BB(0.55839) H1BC(0.545078) H1CA(0.503145) H1CB(0.450332)
 H1DA(0.492129) H1DB(0.555798) H1DC(0.502901) H1SG(1.071537) H1SH(1.092005)
 H2SJ(0.987855) H2SK(1.024889) H2SL(0.979985) H3SG(1.113103) H3SH(1.089475)
 H4SJ(1.075184) H4SK(1.035685) H4SL(1.012019) H1SA(0.79664) H1SB(0.754092)
 H2SA(0.818319) H2SB(0.861165) H2SC(0.853268) H3SA(0.691446) H3SB(0.742758)
 H4SA(0.638873) H4SB(0.6946) H4SC(0.661506) H1SC(0.719643) H1SD(0.76704)
 H2SD(0.656369) H2SE(0.669047) H2SF(0.703303) H3SC(0.818707) H3SD(0.773885)
 H4SD(0.828205) H4SE(0.867596) H4SF(0.875103)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.52498(4) 0.28527(3) 0.74805(2) 0.01290(16) Uani 1 1 d . . . . .
P1 P 0.47460(17) 0.17936(16) 0.88462(10) 0.0156(4) Uani 1 1 d . . . . .
P2 P 0.28802(17) 0.09836(16) 0.61439(10) 0.0150(4) Uani 1 1 d . . . . .
P3 P 0.80397(18) 0.28670(18) 0.74622(11) 0.0195(5) Uani 1 1 d . . . . .
P4 P 0.52323(19) 0.56010(17) 0.74721(11) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.4697(6) 0.2182(6) 0.8265(3) 0.0202(16) Uani 1 1 d . . . . .
N2 N 0.3818(5) 0.1550(6) 0.6714(3) 0.0172(15) Uani 1 1 d . . . . .
N3 N 0.6958(6) 0.2868(6) 0.7512(3) 0.0206(16) Uani 1 1 d . . . . .
N4 N 0.5205(6) 0.4490(5) 0.7445(4) 0.0214(16) Uani 1 1 d . . . . .
N5 N 0.4825(7) 0.0612(6) 0.8866(4) 0.0259(18) Uani 1 1 d . . . . .
N6 N 0.3630(7) 0.1454(7) 0.9084(4) 0.0287(19) Uani 1 1 d . . . . .
N7 N 0.5713(6) 0.2603(6) 0.9437(3) 0.0216(16) Uani 1 1 d . . . . .
N8 N 0.1667(6) 0.1147(6) 0.6026(3) 0.0194(16) Uani 1 1 d . . . . .
N9 N 0.2276(5) -0.0317(5) 0.6075(3) 0.0179(15) Uani 1 1 d . . . . .
N10 N 0.3175(6) 0.1175(6) 0.5514(3) 0.0205(16) Uani 1 1 d . . . . .
N11 N 0.8247(6) 0.1749(6) 0.7322(3) 0.0201(16) Uani 1 1 d . . . . .
N12 N 0.9190(6) 0.3324(6) 0.8072(4) 0.0257(17) Uani 1 1 d . . . . .
N13 N 0.8411(6) 0.3506(6) 0.6949(4) 0.0254(17) Uani 1 1 d . . . . .
N14 N 0.4273(6) 0.5969(6) 0.7664(4) 0.0243(17) Uani 1 1 d . . . . .
N15 N 0.5008(7) 0.6085(6) 0.6843(4) 0.0253(17) Uani 1 1 d . . . . .
N16 N 0.6396(6) 0.6465(6) 0.7935(4) 0.0270(18) Uani 1 1 d . . . . .
C1 C 0.4016(8) -0.0079(7) 0.9072(4) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.434388 -0.013416 0.948468 0.029 Uiso 1 1 calc R U . . .
H1B H 0.370368 -0.077489 0.881580 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3167(9) 0.0373(8) 0.9042(5) 0.036(3) Uani 1 1 d . . . . .
H2A H 0.257080 0.005643 0.866219 0.044 Uiso 1 1 calc R U . . .
H2B H 0.287078 0.023530 0.937112 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2951(8) 0.2077(9) 0.9093(4) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.3679(11) 0.3241(10) 0.9291(6) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.411521 0.338559 0.970977 0.068 Uiso 1 1 calc R U . . .
H4B H 0.322410 0.365984 0.924107 0.068 Uiso 1 1 calc R U . . .
H4C H 0.415337 0.340990 0.904837 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2377(13) 0.1867(12) 0.9531(7) 0.065(4) Uani 1 1 d . . . . .
H5A H 0.290071 0.207305 0.993160 0.098 Uiso 1 1 calc R U . . .
H5B H 0.195181 0.112921 0.945122 0.098 Uiso 1 1 calc R U . . .
H5C H 0.189634 0.225791 0.950168 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2195(11) 0.1929(11) 0.8471(6) 0.050(3) Uani 1 1 d . . . . .
H6A H 0.261194 0.206622 0.819661 0.075 Uiso 1 1 calc R U . . .
H6B H 0.180719 0.240573 0.847011 0.075 Uiso 1 1 calc R U . . .
H6C H 0.167686 0.121928 0.834504 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5602(8) 0.0234(7) 0.8696(4) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.5068(9) -0.0464(9) 0.8084(5) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.443673 -0.103512 0.808663 0.048 Uiso 1 1 calc R U . . .
H8B H 0.558082 -0.073831 0.798029 0.048 Uiso 1 1 calc R U . . .
H8C H 0.484281 -0.007081 0.779122 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6000(9) -0.0385(8) 0.9149(5) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.636810 0.006636 0.954258 0.048 Uiso 1 1 calc R U . . .
H9B H 0.650120 -0.065433 0.902742 0.048 Uiso 1 1 calc R U . . .
H9C H 0.538272 -0.095858 0.916358 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6596(8) 0.1111(8) 0.8682(4) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.637721 0.148219 0.837359 0.040 Uiso 1 1 calc R U . . .
H10B H 0.711205 0.082431 0.859367 0.040 Uiso 1 1 calc R U . . .
H10C H 0.693418 0.158599 0.906829 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6466(9) 0.3559(8) 0.9399(4) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.623872 0.367129 0.898929 0.038 Uiso 1 1 calc R U . . .
H11B H 0.718298 0.349892 0.947641 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6573(11) 0.4493(8) 0.9827(5) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.704883 0.511717 0.975123 0.062 Uiso 1 1 calc R U . . .
H12B H 0.687750 0.442757 1.023608 0.062 Uiso 1 1 calc R U . . .
H12C H 0.586084 0.453799 0.977139 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5882(7) 0.2358(7) 1.0029(4) 0.0205(18) Uani 1 1 d . . . . .
H13A H 0.534328 0.167361 0.999812 0.025 Uiso 1 1 calc R U . . .
H13B H 0.575236 0.286968 1.028730 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7009(8) 0.2349(8) 1.0322(4) 0.027(2) Uani 1 1 d . . . . .
H14A H 0.712491 0.180776 1.008563 0.040 Uiso 1 1 calc R U . . .
H14B H 0.707326 0.221470 1.072264 0.040 Uiso 1 1 calc R U . . .
H14C H 0.755011 0.301824 1.034670 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0804(7) 0.0237(7) 0.6033(5) 0.025(2) Uani 1 1 d . . . . .
H15A H 0.010703 0.020012 0.575933 0.030 Uiso 1 1 calc R U . . .
H15B H 0.075040 0.024237 0.643734 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1090(7) -0.0664(7) 0.5832(4) 0.024(2) Uani 1 1 d . . . . .
H16A H 0.074939 -0.126865 0.598765 0.029 Uiso 1 1 calc R U . . .
H16B H 0.084547 -0.085469 0.539370 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2762(8) -0.1099(7) 0.5969(4) 0.0235(19) Uani 1 1 d . . . . .
C18 C 0.3970(8) -0.0645(8) 0.6238(5) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.426352 -0.010216 0.603601 0.052 Uiso 1 1 calc R U . . .
H18B H 0.426952 -0.118477 0.619393 0.052 Uiso 1 1 calc R U . . .
H18C H 0.416427 -0.035237 0.666093 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2475(9) -0.1514(8) 0.5299(5) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.169398 -0.174124 0.510942 0.051 Uiso 1 1 calc R U . . .
H19B H 0.271135 -0.209607 0.524321 0.051 Uiso 1 1 calc R U . . .
H19C H 0.283839 -0.096720 0.511960 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2303(10) -0.2002(9) 0.6245(6) 0.042(3) Uani 1 1 d . . . . .
H20A H 0.239780 -0.174785 0.666030 0.064 Uiso 1 1 calc R U . . .
H20B H 0.268236 -0.248219 0.622481 0.064 Uiso 1 1 calc R U . . .
H20C H 0.153419 -0.235743 0.602660 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1585(7) 0.2139(7) 0.6235(4) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.2485(8) 0.3034(8) 0.6175(5) 0.029(2) Uani 1 1 d . . . . .
H22A H 0.318000 0.302767 0.641561 0.044 Uiso 1 1 calc R U . . .
H22B H 0.240721 0.368019 0.631268 0.044 Uiso 1 1 calc R U . . .
H22C H 0.245272 0.297439 0.575806 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1593(10) 0.2260(10) 0.6882(5) 0.039(3) Uani 1 1 d . . . . .
H23A H 0.099825 0.168644 0.691728 0.059 Uiso 1 1 calc R U . . .
H23B H 0.150708 0.291112 0.700110 0.059 Uiso 1 1 calc R U . . .
H23C H 0.227851 0.226151 0.713924 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0506(8) 0.2178(8) 0.5839(5) 0.030(2) Uani 1 1 d . . . . .
H24A H 0.048351 0.209045 0.542315 0.045 Uiso 1 1 calc R U . . .
H24B H 0.045490 0.284381 0.596294 0.045 Uiso 1 1 calc R U . . .
H24C H -0.009908 0.162364 0.588085 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4237(7) 0.1865(7) 0.5524(4) 0.0208(18) Uani 1 1 d . . . . .
H25A H 0.474873 0.202701 0.593133 0.025 Uiso 1 1 calc R U . . .
H25B H 0.417760 0.251850 0.542522 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4684(8) 0.1414(9) 0.5096(4) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.419009 0.126672 0.469057 0.048 Uiso 1 1 calc R U . . .
H26B H 0.476198 0.077520 0.519713 0.048 Uiso 1 1 calc R U . . .
H26C H 0.538908 0.190787 0.512337 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2342(7) 0.0783(8) 0.4933(4) 0.024(2) Uani 1 1 d . . . . .
H27A H 0.168161 0.030030 0.497910 0.028 Uiso 1 1 calc R U . . .
H27B H 0.258703 0.038985 0.466949 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2060(8) 0.1613(8) 0.4634(4) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.152970 0.129551 0.423855 0.043 Uiso 1 1 calc R U . . .
H28B H 0.271189 0.210885 0.459600 0.043 Uiso 1 1 calc R U . . .
H28C H 0.175677 0.196963 0.487367 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9065(8) 0.1614(8) 0.7808(4) 0.027(2) Uani 1 1 d . . . . .
H29A H 0.972055 0.167672 0.769841 0.033 Uiso 1 1 calc R U . . .
H29B H 0.878944 0.092798 0.790454 0.033 Uiso 1 1 calc R U . . .
C30 C 0.9316(8) 0.2457(8) 0.8332(4) 0.030(2) Uani 1 1 d . . . . .
H30A H 0.880841 0.223776 0.855844 0.036 Uiso 1 1 calc R U . . .
H30B H 1.006023 0.263984 0.860200 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9451(8) 0.4283(8) 0.8502(5) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.9257(10) 0.5104(8) 0.8165(6) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.971289 0.523527 0.791022 0.064 Uiso 1 1 calc R U . . .
H32B H 0.943497 0.574053 0.844810 0.064 Uiso 1 1 calc R U . . .
H32C H 0.849814 0.486711 0.792033 0.064 Uiso 1 1 calc R U . . .
C33 C 1.0662(9) 0.4652(10) 0.8867(7) 0.055(4) Uani 1 1 d . . . . .
H33A H 1.078779 0.414725 0.910557 0.083 Uiso 1 1 calc R U . . .
H33B H 1.087273 0.531875 0.913027 0.083 Uiso 1 1 calc R U . . .
H33C H 1.109015 0.472402 0.859749 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8777(10) 0.4127(10) 0.8920(5) 0.042(3) Uani 1 1 d . . . . .
H34A H 0.801327 0.378185 0.868801 0.062 Uiso 1 1 calc R U . . .
H34B H 0.888763 0.479647 0.914808 0.062 Uiso 1 1 calc R U . . .
H34C H 0.899827 0.370089 0.919315 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7484(7) 0.0834(7) 0.6883(4) 0.0208(18) Uani 1 1 d . . . . .
C36 C 0.6895(8) 0.1142(8) 0.6327(4) 0.027(2) Uani 1 1 d . . . . .
H36A H 0.651691 0.157666 0.643867 0.040 Uiso 1 1 calc R U . . .
H36B H 0.637266 0.052069 0.603971 0.040 Uiso 1 1 calc R U . . .
H36C H 0.741903 0.152348 0.614857 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6649(8) 0.0190(7) 0.7133(4) 0.025(2) Uani 1 1 d . . . . .
H37A H 0.701099 -0.003910 0.747643 0.038 Uiso 1 1 calc R U . . .
H37B H 0.613738 -0.041171 0.682723 0.038 Uiso 1 1 calc R U . . .
H37C H 0.626209 0.060567 0.725526 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8094(8) 0.0179(8) 0.6690(5) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.864222 0.059827 0.653768 0.046 Uiso 1 1 calc R U . . .
H38B H 0.758496 -0.041410 0.637802 0.046 Uiso 1 1 calc R U . . .
H38C H 0.844307 -0.006274 0.703155 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7814(8) 0.4109(7) 0.6657(5) 0.028(2) Uani 1 1 d . . . . .
H39A H 0.831060 0.483220 0.673797 0.033 Uiso 1 1 calc R U . . .
H39B H 0.724257 0.409945 0.683386 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7297(12) 0.3733(10) 0.5988(6) 0.051(3) Uani 1 1 d . . . . .
H40A H 0.785672 0.375647 0.580565 0.077 Uiso 1 1 calc R U . . .
H40B H 0.691441 0.417577 0.582637 0.077 Uiso 1 1 calc R U . . .
H40C H 0.678648 0.302321 0.590168 0.077 Uiso 1 1 calc R U . . .
C39 C 0.9325(8) 0.3469(8) 0.6764(5) 0.032(2) Uani 1 1 d . . . . .
H41A H 0.905564 0.314148 0.633788 0.039 Uiso 1 1 calc R U . . .
H41B H 0.964749 0.302719 0.698732 0.039 Uiso 1 1 calc R U . . .
C40 C 1.0204(9) 0.4516(9) 0.6857(6) 0.039(3) Uani 1 1 d . . . . .
H42A H 0.988963 0.497028 0.665075 0.059 Uiso 1 1 calc R U . . .
H42B H 1.076033 0.442887 0.669844 0.059 Uiso 1 1 calc R U . . .
H42C H 1.052572 0.482017 0.728242 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5486(9) 0.5934(8) 0.6372(5) 0.031(2) Uani 1 1 d . . . . .
C44 C 0.6640(10) 0.6010(9) 0.6643(6) 0.040(3) Uani 1 1 d . . . . .
H44A H 0.705614 0.667846 0.691436 0.059 Uiso 1 1 calc R U . . .
H44B H 0.695610 0.594496 0.632701 0.059 Uiso 1 1 calc R U . . .
H44C H 0.665391 0.545736 0.686194 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5507(13) 0.6784(12) 0.6018(7) 0.062(4) Uani 1 1 d . . . . .
H45A H 0.476983 0.675418 0.583412 0.093 Uiso 1 1 calc R U . . .
H45B H 0.582794 0.668771 0.570792 0.093 Uiso 1 1 calc R U . . .
H45C H 0.593649 0.745529 0.628366 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4823(12) 0.4886(10) 0.5951(6) 0.052(4) Uani 1 1 d . . . . .
H46A H 0.485271 0.433484 0.616953 0.078 Uiso 1 1 calc R U . . .
H46B H 0.511946 0.481968 0.562648 0.078 Uiso 1 1 calc R U . . .
H46C H 0.407286 0.483402 0.578715 0.078 Uiso 1 1 calc R U . . .
C47 C 0.3972(10) 0.6190(13) 0.6676(6) 0.058(4) Uani 1 1 d . . . . .
H47A H 0.404437 0.686223 0.656033 0.069 Uiso 1 1 calc R U . . .
H47B H 0.347161 0.564025 0.632951 0.069 Uiso 1 1 calc R U . . .
C48 C 0.3543(10) 0.6122(12) 0.7158(5) 0.046(3) Uani 1 1 d . . . . .
H48A H 0.284309 0.554211 0.703459 0.055 Uiso 1 1 calc R U . . .
H48B H 0.341739 0.676386 0.726598 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3879(8) 0.5662(7) 0.8162(4) 0.026(2) Uani 1 1 d . . . . .
C50 C 0.3027(9) 0.4572(8) 0.7971(5) 0.036(2) Uani 1 1 d . . . . .
H50A H 0.239900 0.456021 0.765411 0.054 Uiso 1 1 calc R U . . .
H50B H 0.280804 0.436745 0.831095 0.054 Uiso 1 1 calc R U . . .
H50C H 0.332984 0.409145 0.782524 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4800(9) 0.5692(9) 0.8694(5) 0.033(2) Uani 1 1 d . . . . .
H51A H 0.504858 0.513177 0.860186 0.050 Uiso 1 1 calc R U . . .
H51B H 0.454882 0.561058 0.903816 0.050 Uiso 1 1 calc R U . . .
H51C H 0.539523 0.635384 0.878368 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3388(9) 0.6421(9) 0.8356(5) 0.034(2) Uani 1 1 d . . . . .
H52A H 0.393433 0.711677 0.848083 0.050 Uiso 1 1 calc R U . . .
H52B H 0.313310 0.622838 0.868734 0.050 Uiso 1 1 calc R U . . .
H52C H 0.278101 0.640320 0.802228 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7714(10) 0.6468(11) 0.8898(6) 0.047(3) Uani 1 1 d . . . . .
H53A H 0.809312 0.721499 0.902253 0.070 Uiso 1 1 calc R U . . .
H53B H 0.820758 0.611858 0.905727 0.070 Uiso 1 1 calc R U . . .
H53C H 0.710076 0.626220 0.904761 0.070 Uiso 1 1 calc R U . . .
C54 C 0.7307(8) 0.6169(7) 0.8218(5) 0.034(2) Uani 1 1 d . . . . .
H54A H 0.790772 0.649648 0.806805 0.041 Uiso 1 1 calc R U . . .
H54B H 0.709069 0.541400 0.809800 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6542(8) 0.7548(7) 0.8075(5) 0.032(2) Uani 1 1 d . . . . .
H55A H 0.654773 0.771765 0.848854 0.039 Uiso 1 1 calc R U . . .
H55B H 0.591632 0.765864 0.781146 0.039 Uiso 1 1 calc R U . . .
C56 C 0.7542(9) 0.8270(8) 0.8014(6) 0.045(3) Uani 1 1 d . . . . .
H56A H 0.744485 0.827738 0.759323 0.068 Uiso 1 1 calc R U . . .
H56B H 0.814373 0.804562 0.817942 0.068 Uiso 1 1 calc R U . . .
H56C H 0.769783 0.896406 0.822883 0.068 Uiso 1 1 calc R U . . .
Rb1 Rb 0.28853(7) 0.03705(7) 0.74891(4) 0.0261(2) Uani 1 1 d D . . . .
O1S O -0.007(2) -0.0547(14) 0.9887(19) 0.106(3) Uani 0.5 1 d D . P A -4
C1S C 0.015(3) 0.0502(15) 1.012(3) 0.106(3) Uani 0.5 1 d D . P A -4
H1SE H 0.087393 0.092610 1.011771 0.127 Uiso 0.5 1 calc R U P A -4
H1SF H 0.014987 0.057694 1.053415 0.127 Uiso 0.5 1 calc R U P A -4
C2S C -0.068(3) 0.090(2) 0.976(3) 0.106(3) Uani 0.5 1 d D U P A -4
H2SG H -0.049331 0.162602 0.993846 0.159 Uiso 0.5 1 calc R U P A -4
H2SH H -0.066943 0.084487 0.935170 0.159 Uiso 0.5 1 calc R U P A -4
H2SI H -0.139360 0.049565 0.976820 0.159 Uiso 0.5 1 calc R U P A -4
C3S C 0.067(3) -0.0963(16) 1.021(2) 0.106(3) Uani 0.5 1 d D . P A -4
H3SE H 0.070333 -0.084774 1.063388 0.127 Uiso 0.5 1 calc R U P A -4
H3SF H 0.139723 -0.058434 1.019562 0.127 Uiso 0.5 1 calc R U P A -4
C4S C 0.039(3) -0.2106(16) 0.9992(19) 0.106(3) Uani 0.5 1 d D . P A -4
H4SG H 0.092924 -0.233453 1.023743 0.159 Uiso 0.5 1 calc R U P A -4
H4SH H -0.032246 -0.249211 1.001735 0.159 Uiso 0.5 1 calc R U P A -4
H4SI H 0.037252 -0.222830 0.957839 0.159 Uiso 0.5 1 calc R U P A -4
O1 O -0.0154(12) -0.4744(17) 0.5213(9) 0.092(5) Uani 0.5 1 d D U P B -3
C1A C -0.1152(12) -0.469(2) 0.4886(9) 0.092(5) Uani 0.5 1 d D . P B -3
H1AA H -0.167487 -0.539337 0.469834 0.110 Uiso 0.5 1 calc R U P B -3
H1AB H -0.104644 -0.431118 0.456524 0.110 Uiso 0.5 1 calc R U P B -3
C1B C -0.1616(19) -0.415(2) 0.5271(13) 0.092(5) Uani 0.5 1 d D . P B -3
H1BA H -0.230166 -0.413234 0.502545 0.138 Uiso 0.5 1 calc R U P B -3
H1BB H -0.173778 -0.452933 0.558390 0.138 Uiso 0.5 1 calc R U P B -3
H1BC H -0.110926 -0.344700 0.545078 0.138 Uiso 0.5 1 calc R U P B -3
C1C C 0.0660(14) -0.448(2) 0.4939(12) 0.092(5) Uani 0.5 1 d D . P B -3
H1CA H 0.101914 -0.372151 0.503145 0.110 Uiso 0.5 1 calc R U P B -3
H1CB H 0.031423 -0.469869 0.450332 0.110 Uiso 0.5 1 calc R U P B -3
C1D C 0.1511(17) -0.496(2) 0.5129(16) 0.092(5) Uani 0.5 1 d D . P B -3
H1DA H 0.204059 -0.474034 0.492129 0.138 Uiso 0.5 1 calc R U P B -3
H1DB H 0.187340 -0.473079 0.555798 0.138 Uiso 0.5 1 calc R U P B -3
H1DC H 0.116737 -0.570952 0.502901 0.138 Uiso 0.5 1 calc R U P B -3
O1SE O 0.051(2) -0.0251(12) 1.0404(9) 0.106(3) Uani 0.5 1 d D . P C -5
C1SE C 0.052(3) -0.1188(16) 1.0580(10) 0.106(3) Uani 0.5 1 d D . P C -5
H1SG H -0.011221 -0.148145 1.071537 0.127 Uiso 0.5 1 calc R U P C -5
H1SH H 0.117604 -0.104276 1.092005 0.127 Uiso 0.5 1 calc R U P C -5
C2SE C 0.048(4) -0.198(2) 1.0083(14) 0.106(3) Uani 0.5 1 d D . P C -5
H2SJ H -0.026480 -0.243704 0.987855 0.159 Uiso 0.5 1 calc R U P C -5
H2SK H 0.091184 -0.238085 1.024889 0.159 Uiso 0.5 1 calc R U P C -5
H2SL H 0.077878 -0.162238 0.979985 0.159 Uiso 0.5 1 calc R U P C -5
C3SE C 0.0189(15) 0.0373(14) 1.0769(8) 0.106(3) Uani 0.5 1 d D . P C -5
H3SG H 0.080932 0.074821 1.113103 0.127 Uiso 0.5 1 calc R U P C -5
H3SH H -0.039131 -0.007948 1.089475 0.127 Uiso 0.5 1 calc R U P C -5
C4SE C -0.021(3) 0.115(2) 1.0473(15) 0.106(3) Uani 0.5 1 d D U P C -5
H4SJ H -0.041120 0.154921 1.075184 0.159 Uiso 0.5 1 calc R U P C -5
H4SK H 0.036619 0.161611 1.035685 0.159 Uiso 0.5 1 calc R U P C -5
H4SL H -0.083630 0.078713 1.012019 0.159 Uiso 0.5 1 calc R U P C -5
O1SB O 0.1087(10) -0.1378(11) 0.7494(7) 0.0375(18) Uani 0.5 1 d D . P D 2
C1SB C 0.1283(14) -0.2136(13) 0.7814(7) 0.0381(19) Uani 0.5 1 d D U P D 2
H1SA H 0.206918 -0.198009 0.796640 0.046 Uiso 0.5 1 calc R U P D 2
H1SB H 0.094798 -0.281715 0.754092 0.046 Uiso 0.5 1 calc R U P D 2
C2SB C 0.0840(19) -0.2187(17) 0.8331(8) 0.040(2) Uani 0.5 1 d D . P D 2
H2SA H 0.006142 -0.234329 0.818319 0.060 Uiso 0.5 1 calc R U P D 2
H2SB H 0.119046 -0.152272 0.861165 0.060 Uiso 0.5 1 calc R U P D 2
H2SC H 0.098300 -0.272748 0.853268 0.060 Uiso 0.5 1 calc R U P D 2
C3SB C -0.0008(11) -0.1620(12) 0.7153(8) 0.038(3) Uani 0.5 1 d D . P D 2
H3SA H -0.005232 -0.108774 0.691446 0.046 Uiso 0.5 1 calc R U P D 2
H3SB H -0.042572 -0.159024 0.742758 0.046 Uiso 0.5 1 calc R U P D 2
C4SB C -0.0529(16) -0.2671(15) 0.6739(11) 0.048(3) Uani 0.5 1 d D . P D 2
H4SA H -0.108313 -0.265044 0.638873 0.073 Uiso 0.5 1 calc R U P D 2
H4SB H -0.085982 -0.318679 0.694600 0.073 Uiso 0.5 1 calc R U P D 2
H4SC H 0.002048 -0.285313 0.661506 0.073 Uiso 0.5 1 calc R U P D 2
O1SC O 0.1120(9) -0.1290(11) 0.7624(7) 0.0380(19) Uani 0.5 1 d D . P D 1
C1SC C 0.0062(12) -0.1301(12) 0.7361(8) 0.039(2) Uani 0.5 1 d D . P D 1
H1SC H 0.010846 -0.067271 0.719643 0.047 Uiso 0.5 1 calc R U P D 1
H1SD H -0.028730 -0.128871 0.767040 0.047 Uiso 0.5 1 calc R U P D 1
C2SC C -0.0630(15) -0.2242(17) 0.6868(10) 0.048(3) Uani 0.5 1 d D . P D 1
H2SD H -0.028153 -0.226623 0.656369 0.073 Uiso 0.5 1 calc R U P D 1
H2SE H -0.133927 -0.219998 0.669047 0.073 Uiso 0.5 1 calc R U P D 1
H2SF H -0.071720 -0.286559 0.703303 0.073 Uiso 0.5 1 calc R U P D 1
C3SC C 0.1186(14) -0.2019(13) 0.7992(7) 0.0381(19) Uani 0.5 1 d D . P D 1
H3SC H 0.195460 -0.190341 0.818707 0.046 Uiso 0.5 1 calc R U P D 1
H3SD H 0.084505 -0.271877 0.773885 0.046 Uiso 0.5 1 calc R U P D 1
C4SC C 0.0652(18) -0.1975(17) 0.8467(8) 0.040(2) Uani 0.5 1 d D . P D 1
H4SD H -0.013188 -0.224461 0.828205 0.060 Uiso 0.5 1 calc R U P D 1
H4SE H 0.088971 -0.125983 0.867596 0.060 Uiso 0.5 1 calc R U P D 1
H4SF H 0.085573 -0.239204 0.875103 0.060 Uiso 0.5 1 calc R U P D 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'
Ce Ce -0.2486 2.6331 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1140
-1.00 -1.00 -1.00 0.1150
0.00 0.00 1.00 0.0980
0.00 0.00 -1.00 0.1280
-1.00 1.00 0.00 0.2240
1.00 -1.00 0.00 0.2230
1.00 1.00 -1.00 0.1560
-1.00 -1.00 1.00 0.1500
1.00 0.00 0.00 0.1690
-1.00 0.00 0.00 0.2120
1.00 0.00 1.00 0.1240
1.00 -1.00 1.00 0.1540
-1.00 1.00 -1.00 0.2360
0.00 1.00 -1.00 0.1690
0.00 -1.00 1.00 0.1560
0.00 -1.00 0.00 0.1490
0.00 1.00 0.00 0.1290
-1.00 -1.00 0.00 0.1310
1.00 1.00 0.00 0.1370
-1.00 0.00 1.00 0.1870
1.00 0.00 -1.00 0.2310
0.00 1.00 1.00 0.0860
0.00 -1.00 -1.00 0.1630
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 Ce1 N2 94.6(2) . . ?
N1 Ce1 Rb1 47.86(18) . . ?
N2 Ce1 Rb1 46.80(18) . . ?
N3 Ce1 N1 112.8(3) . . ?
N3 Ce1 N2 113.7(3) . . ?
N3 Ce1 Rb1 123.45(19) . . ?
N4 Ce1 N1 112.9(3) . . ?
N4 Ce1 N2 113.0(3) . . ?
N4 Ce1 N3 109.2(3) . . ?
N4 Ce1 Rb1 127.31(19) . . ?
N1 P1 N5 118.0(4) . . ?
N1 P1 N6 120.7(4) . . ?
N1 P1 N7 113.9(4) . . ?
N1 P1 Rb1 57.3(3) . . ?
N5 P1 N6 91.0(4) . . ?
N5 P1 Rb1 78.5(3) . . ?
N6 P1 Rb1 83.3(3) . . ?
N7 P1 N5 107.0(4) . . ?
N7 P1 N6 103.1(4) . . ?
N7 P1 Rb1 171.2(3) . . ?
N2 P2 N8 120.6(4) . . ?
N2 P2 N9 116.3(4) . . ?
N2 P2 N10 114.3(4) . . ?
N2 P2 Rb1 57.6(3) . . ?
N8 P2 Rb1 92.0(3) . . ?
N9 P2 N8 91.3(4) . . ?
N9 P2 Rb1 68.9(3) . . ?
N10 P2 N8 103.9(4) . . ?
N10 P2 N9 107.4(4) . . ?
N10 P2 Rb1 163.8(3) . . ?
N3 P3 N11 121.1(4) . . ?
N3 P3 N12 121.2(4) . . ?
N3 P3 N13 113.1(4) . . ?
N11 P3 N12 90.4(4) . . ?
N13 P3 N11 103.9(4) . . ?
N13 P3 N12 103.6(4) . . ?
N4 P4 N14 121.3(4) . . ?
N4 P4 N15 120.8(4) . . ?
N4 P4 N16 112.4(4) . . ?
N15 P4 N14 91.0(4) . . ?
N16 P4 N14 103.5(4) . . ?
N16 P4 N15 104.5(4) . . ?
Ce1 N1 Rb1 95.2(2) . . ?
P1 N1 Ce1 160.4(5) . . ?
P1 N1 Rb1 96.6(3) . . ?
Ce1 N2 Rb1 96.4(2) . . ?
P2 N2 Ce1 163.4(5) . . ?
P2 N2 Rb1 95.9(3) . . ?
P3 N3 Ce1 174.0(5) . . ?
P4 N4 Ce1 175.5(5) . . ?
P1 N5 Rb1 73.5(3) . . ?
C1 N5 P1 114.6(6) . . ?
C1 N5 C7 118.7(7) . . ?
C1 N5 Rb1 92.0(5) . . ?
C7 N5 P1 126.7(6) . . ?
C7 N5 Rb1 103.6(5) . . ?
C2 N6 P1 112.7(7) . . ?
C2 N6 C3 118.6(8) . . ?
C3 N6 P1 124.3(7) . . ?
C11 N7 P1 122.7(6) . . ?
C11 N7 C13 115.7(7) . . ?
C13 N7 P1 121.5(6) . . ?
C15 N8 P2 113.5(6) . . ?
C15 N8 C21 115.6(7) . . ?
C21 N8 P2 122.5(6) . . ?
P2 N9 Rb1 81.3(3) . . ?
C16 N9 P2 112.1(6) . . ?
C16 N9 C17 116.2(7) . . ?
C16 N9 Rb1 106.1(5) . . ?
C17 N9 P2 125.5(6) . . ?
C17 N9 Rb1 107.2(5) . . ?
C27 N10 P2 121.9(6) . . ?
C25 N10 P2 121.4(6) . . ?
C25 N10 C27 116.1(7) . . ?
C29 N11 P3 113.8(6) . . ?
C35 N11 P3 125.2(6) . . ?
C35 N11 C29 117.6(7) . . ?
C30 N12 P3 108.3(6) . . ?
C30 N12 C31 115.5(8) . . ?
C31 N12 P3 121.3(7) . . ?
C41 N13 P3 121.2(6) . . ?
C41 N13 C39 116.6(8) . . ?
C39 N13 P3 122.2(7) . . ?
C48 N14 P4 111.3(7) . . ?
C48 N14 C49 118.4(8) . . ?
C49 N14 P4 123.6(6) . . ?
C43 N15 P4 123.7(6) . . ?
C47 N15 P4 111.5(7) . . ?
C47 N15 C43 118.4(9) . . ?
C54 N16 P4 121.8(6) . . ?
C55 N16 P4 121.1(6) . . ?
C55 N16 C54 117.1(8) . . ?
N5 C1 H1A 110.4 . . ?
N5 C1 H1B 110.4 . . ?
N5 C1 C2 106.7(8) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
N6 C2 C1 108.8(8) . . ?
N6 C2 H2A 109.9 . . ?
N6 C2 H2B 109.9 . . ?
N6 C2 Rb1 81.4(6) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C1 C2 Rb1 88.4(6) . . ?
H2A C2 H2B 108.3 . . ?
Rb1 C2 H2A 44.8 . . ?
Rb1 C2 H2B 152.7 . . ?
N6 C3 C4 109.5(9) . . ?
N6 C3 C5 112.2(10) . . ?
N6 C3 C6 109.8(9) . . ?
C5 C3 C4 105.5(10) . . ?
C5 C3 C6 112.6(11) . . ?
C6 C3 C4 107.0(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
C3 C6 Rb1 107.5(7) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Rb1 C6 H6A 45.4 . . ?
Rb1 C6 H6B 141.2 . . ?
Rb1 C6 H6C 67.8 . . ?
N5 C7 C8 109.8(8) . . ?
N5 C7 C9 109.6(8) . . ?
N5 C7 C10 112.6(7) . . ?
C8 C7 C9 108.9(8) . . ?
C8 C7 C10 108.4(8) . . ?
C10 C7 C9 107.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 Rb1 101.2(6) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Rb1 C8 H8A 76.7 . . ?
Rb1 C8 H8B 143.7 . . ?
Rb1 C8 H8C 39.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 H11A 108.6 . . ?
N7 C11 H11B 108.6 . . ?
N7 C11 C12 114.4(9) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 108.7 . . ?
N7 C13 H13B 108.7 . . ?
N7 C13 C14 114.1(8) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C15 H15A 110.6 . . ?
N8 C15 H15B 110.6 . . ?
N8 C15 C16 105.8(7) . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
N9 C16 C15 105.7(7) . . ?
N9 C16 H16A 110.6 . . ?
N9 C16 H16B 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
N9 C17 C18 110.7(8) . . ?
N9 C17 C19 111.3(8) . . ?
N9 C17 C20 108.4(8) . . ?
C18 C17 C19 108.6(9) . . ?
C18 C17 C20 110.0(9) . . ?
C20 C17 C19 107.8(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 111.2(8) . . ?
N8 C21 C23 111.5(9) . . ?
N8 C21 C24 108.6(7) . . ?
C22 C21 C23 109.7(8) . . ?
C22 C21 C24 107.3(8) . . ?
C23 C21 C24 108.4(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N10 C27 H25A 108.9 . . ?
N10 C27 H25B 108.9 . . ?
N10 C27 C28 113.3(8) . . ?
H25A C27 H25B 107.7 . . ?
C28 C27 H25A 108.9 . . ?
C28 C27 H25B 108.9 . . ?
C27 C28 H26A 109.5 . . ?
C27 C28 H26B 109.5 . . ?
C27 C28 H26C 109.5 . . ?
H26A C28 H26B 109.5 . . ?
H26A C28 H26C 109.5 . . ?
H26B C28 H26C 109.5 . . ?
N10 C25 H27A 108.7 . . ?
N10 C25 H27B 108.7 . . ?
N10 C25 C26 114.4(8) . . ?
H27A C25 H27B 107.6 . . ?
C26 C25 H27A 108.7 . . ?
C26 C25 H27B 108.7 . . ?
C25 C26 H28A 109.5 . . ?
C25 C26 H28B 109.5 . . ?
C25 C26 H28C 109.5 . . ?
H28A C26 H28B 109.5 . . ?
H28A C26 H28C 109.5 . . ?
H28B C26 H28C 109.5 . . ?
N11 C29 H29A 110.5 . . ?
N11 C29 H29B 110.5 . . ?
N11 C29 C30 106.1(7) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
N12 C30 C29 104.7(8) . . ?
N12 C30 H30A 110.8 . . ?
N12 C30 H30B 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
N12 C31 C32 109.3(9) . . ?
N12 C31 C33 107.7(9) . . ?
N12 C31 C34 112.6(9) . . ?
C32 C31 C33 108.8(10) . . ?
C32 C31 C34 108.8(9) . . ?
C34 C31 C33 109.6(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N11 C35 C36 110.3(7) . . ?
N11 C35 C37 111.0(8) . . ?
N11 C35 C38 109.7(8) . . ?
C36 C35 C38 107.7(8) . . ?
C37 C35 C36 108.6(8) . . ?
C37 C35 C38 109.5(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C41 H39A 108.6 . . ?
N13 C41 H39B 108.6 . . ?
N13 C41 C42 114.5(9) . . ?
H39A C41 H39B 107.6 . . ?
C42 C41 H39A 108.6 . . ?
C42 C41 H39B 108.6 . . ?
C41 C42 H40A 109.5 . . ?
C41 C42 H40B 109.5 . . ?
C41 C42 H40C 109.5 . . ?
H40A C42 H40B 109.5 . . ?
H40A C42 H40C 109.5 . . ?
H40B C42 H40C 109.5 . . ?
N13 C39 H41A 108.6 . . ?
N13 C39 H41B 108.6 . . ?
N13 C39 C40 114.6(9) . . ?
H41A C39 H41B 107.6 . . ?
C40 C39 H41A 108.6 . . ?
C40 C39 H41B 108.6 . . ?
C39 C40 H42A 109.5 . . ?
C39 C40 H42B 109.5 . . ?
C39 C40 H42C 109.5 . . ?
H42A C40 H42B 109.5 . . ?
H42A C40 H42C 109.5 . . ?
H42B C40 H42C 109.5 . . ?
N15 C43 C44 110.5(9) . . ?
N15 C43 C45 109.4(10) . . ?
N15 C43 C46 110.6(8) . . ?
C44 C43 C45 107.3(10) . . ?
C44 C43 C46 110.0(10) . . ?
C45 C43 C46 109.1(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N15 C47 H47A 109.5 . . ?
N15 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 N15 110.6(9) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
N14 C48 H48A 109.5 . . ?
N14 C48 H48B 109.5 . . ?
C47 C48 N14 110.6(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
N14 C49 C50 110.6(8) . . ?
N14 C49 C51 111.0(8) . . ?
N14 C49 C52 108.9(8) . . ?
C51 C49 C50 108.8(9) . . ?
C51 C49 C52 108.0(9) . . ?
C52 C49 C50 109.5(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N16 C54 C53 114.2(9) . . ?
N16 C54 H54A 108.7 . . ?
N16 C54 H54B 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
N16 C55 H55A 108.6 . . ?
N16 C55 H55B 108.6 . . ?
N16 C55 C56 114.6(9) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 Rb1 N1 73.68(18) . . ?
N2 Rb1 O1SC 148.6(3) . . ?
O1SB Rb1 N1 142.8(4) . . ?
O1SB Rb1 N2 143.0(3) . . ?
O1SC Rb1 N1 136.9(3) . . ?
C1S O1S C3S 114.7(7) . . ?
O1S C1S H1SE 109.1 . . ?
O1S C1S H1SF 109.1 . . ?
O1S C1S C2S 112.6(9) . . ?
H1SE C1S H1SF 107.8 . . ?
C2S C1S H1SE 109.1 . . ?
C2S C1S H1SF 109.1 . . ?
C1S C2S H2SG 109.5 . . ?
C1S C2S H2SH 109.5 . . ?
C1S C2S H2SI 109.5 . . ?
H2SG C2S H2SH 109.5 . . ?
H2SG C2S H2SI 109.5 . . ?
H2SH C2S H2SI 109.5 . . ?
O1S C3S H3SE 108.7 . . ?
O1S C3S H3SF 108.7 . . ?
O1S C3S C4S 114.3(9) . . ?
H3SE C3S H3SF 107.6 . . ?
C4S C3S H3SE 108.7 . . ?
C4S C3S H3SF 108.7 . . ?
C3S C4S H4SG 109.5 . . ?
C3S C4S H4SH 109.5 . . ?
C3S C4S H4SI 109.5 . . ?
H4SG C4S H4SH 109.5 . . ?
H4SG C4S H4SI 109.5 . . ?
H4SH C4S H4SI 109.5 . . ?
C1C O1 C1A 114.8(7) . . ?
O1 C1A H1AA 109.1 . . ?
O1 C1A H1AB 109.1 . . ?
O1 C1A C1B 112.6(9) . . ?
H1AA C1A H1AB 107.8 . . ?
C1B C1A H1AA 109.1 . . ?
C1B C1A H1AB 109.1 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1 C1C H1CA 108.7 . . ?
O1 C1C H1CB 108.7 . . ?
O1 C1C C1D 114.4(9) . . ?
H1CA C1C H1CB 107.6 . . ?
C1D C1C H1CA 108.7 . . ?
C1D C1C H1CB 108.7 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C3SE O1SE C1SE 114.7(7) . . ?
O1SE C1SE H1SG 109.1 . . ?
O1SE C1SE H1SH 109.1 . . ?
O1SE C1SE C2SE 112.6(9) . . ?
H1SG C1SE H1SH 107.8 . . ?
C2SE C1SE H1SG 109.1 . . ?
C2SE C1SE H1SH 109.1 . . ?
C1SE C2SE H2SJ 109.5 . . ?
C1SE C2SE H2SK 109.5 . . ?
C1SE C2SE H2SL 109.5 . . ?
H2SJ C2SE H2SK 109.5 . . ?
H2SJ C2SE H2SL 109.5 . . ?
H2SK C2SE H2SL 109.5 . . ?
O1SE C3SE H3SG 108.7 . . ?
O1SE C3SE H3SH 108.7 . . ?
O1SE C3SE C4SE 114.3(9) . . ?
H3SG C3SE H3SH 107.6 . . ?
C4SE C3SE H3SG 108.7 . . ?
C4SE C3SE H3SH 108.7 . . ?
C3SE C4SE H4SJ 109.5 . . ?
C3SE C4SE H4SK 109.5 . . ?
C3SE C4SE H4SL 109.5 . . ?
H4SJ C4SE H4SK 109.5 . . ?
H4SJ C4SE H4SL 109.5 . . ?
H4SK C4SE H4SL 109.5 . . ?
C1SB O1SB Rb1 119.3(9) . . ?
C3SB O1SB Rb1 125.7(9) . . ?
C3SB O1SB C1SB 114.7(7) . . ?
O1SB C1SB H1SA 109.1 . . ?
O1SB C1SB H1SB 109.1 . . ?
O1SB C1SB C2SB 112.6(9) . . ?
H1SA C1SB H1SB 107.8 . . ?
C2SB C1SB H1SA 109.1 . . ?
C2SB C1SB H1SB 109.1 . . ?
C1SB C2SB H2SA 109.5 . . ?
C1SB C2SB H2SB 109.5 . . ?
C1SB C2SB H2SC 109.5 . . ?
H2SA C2SB H2SB 109.5 . . ?
H2SA C2SB H2SC 109.5 . . ?
H2SB C2SB H2SC 109.5 . . ?
O1SB C3SB H3SA 108.7 . . ?
O1SB C3SB H3SB 108.7 . . ?
O1SB C3SB C4SB 114.3(9) . . ?
H3SA C3SB H3SB 107.6 . . ?
C4SB C3SB H3SA 108.7 . . ?
C4SB C3SB H3SB 108.7 . . ?
C3SB C4SB H4SA 109.5 . . ?
C3SB C4SB H4SB 109.5 . . ?
C3SB C4SB H4SC 109.5 . . ?
H4SA C4SB H4SB 109.5 . . ?
H4SA C4SB H4SC 109.5 . . ?
H4SB C4SB H4SC 109.5 . . ?
C1SC O1SC Rb1 117.0(9) . . ?
C1SC O1SC C3SC 114.7(7) . . ?
C3SC O1SC Rb1 127.7(9) . . ?
O1SC C1SC H1SC 109.1 . . ?
O1SC C1SC H1SD 109.1 . . ?
O1SC C1SC C2SC 112.6(9) . . ?
H1SC C1SC H1SD 107.8 . . ?
C2SC C1SC H1SC 109.1 . . ?
C2SC C1SC H1SD 109.1 . . ?
C1SC C2SC H2SD 109.5 . . ?
C1SC C2SC H2SE 109.5 . . ?
C1SC C2SC H2SF 109.5 . . ?
H2SD C2SC H2SE 109.5 . . ?
H2SD C2SC H2SF 109.5 . . ?
H2SE C2SC H2SF 109.5 . . ?
O1SC C3SC H3SC 108.7 . . ?
O1SC C3SC H3SD 108.7 . . ?
O1SC C3SC C4SC 114.3(9) . . ?
H3SC C3SC H3SD 107.6 . . ?
C4SC C3SC H3SC 108.7 . . ?
C4SC C3SC H3SD 108.7 . . ?
C3SC C4SC H4SD 109.5 . . ?
C3SC C4SC H4SE 109.5 . . ?
C3SC C4SC H4SF 109.5 . . ?
H4SD C4SC H4SE 109.5 . . ?
H4SD C4SC H4SF 109.5 . . ?
H4SE C4SC H4SF 109.5 . . ?
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
Ce1 N1 2.380(7) . ?
Ce1 N2 2.381(7) . ?
Ce1 N3 2.335(7) . ?
Ce1 N4 2.322(7) . ?
Ce1 Rb1 3.9474(9) . ?
P1 N1 1.535(7) . ?
P1 N5 1.697(8) . ?
P1 N6 1.730(8) . ?
P1 N7 1.660(8) . ?
P1 Rb1 3.469(2) . ?
P2 N2 1.529(7) . ?
P2 N8 1.717(7) . ?
P2 N9 1.713(7) . ?
P2 N10 1.689(8) . ?
P2 Rb1 3.411(2) . ?
P3 N3 1.533(7) . ?
P3 N11 1.695(8) . ?
P3 N12 1.724(8) . ?
P3 N13 1.685(8) . ?
P4 N4 1.538(7) . ?
P4 N14 1.718(8) . ?
P4 N15 1.704(8) . ?
P4 N16 1.675(8) . ?
N1 Rb1 2.939(7) . ?
N2 Rb1 2.896(7) . ?
N5 C1 1.461(12) . ?
N5 C7 1.469(13) . ?
N5 Rb1 3.545(9) . ?
N6 C2 1.424(13) . ?
N6 C3 1.473(12) . ?
N7 C11 1.439(12) . ?
N7 C13 1.465(11) . ?
N8 C15 1.447(11) . ?
N8 C21 1.476(12) . ?
N9 C16 1.477(11) . ?
N9 C17 1.490(11) . ?
N9 Rb1 3.219(8) . ?
N10 C27 1.471(11) . ?
N10 C25 1.461(11) . ?
N11 C29 1.461(11) . ?
N11 C35 1.458(12) . ?
N12 C30 1.456(13) . ?
N12 C31 1.485(13) . ?
N13 C41 1.461(12) . ?
N13 C39 1.461(12) . ?
N14 C48 1.434(12) . ?
N14 C49 1.486(13) . ?
N15 C43 1.482(13) . ?
N15 C47 1.438(13) . ?
N16 C54 1.463(12) . ?
N16 C55 1.456(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.490(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Rb1 3.627(12) . ?
C3 C4 1.561(17) . ?
C3 C5 1.478(17) . ?
C3 C6 1.518(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 Rb1 3.564(14) . ?
C7 C8 1.519(14) . ?
C7 C9 1.549(13) . ?
C7 C10 1.535(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 Rb1 3.571(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.507(13) . ?
C17 C19 1.543(14) . ?
C17 C20 1.523(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.510(14) . ?
C21 C23 1.535(15) . ?
C21 C24 1.557(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H25A 0.9900 . ?
C27 H25B 0.9900 . ?
C27 C28 1.514(13) . ?
C28 H26A 0.9800 . ?
C28 H26B 0.9800 . ?
C28 H26C 0.9800 . ?
C25 H27A 0.9900 . ?
C25 H27B 0.9900 . ?
C25 C26 1.522(13) . ?
C26 H28A 0.9800 . ?
C26 H28B 0.9800 . ?
C26 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(17) . ?
C31 C33 1.549(15) . ?
C31 C34 1.529(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.539(12) . ?
C35 C37 1.524(13) . ?
C35 C38 1.545(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H39A 0.9900 . ?
C41 H39B 0.9900 . ?
C41 C42 1.522(17) . ?
C42 H40A 0.9800 . ?
C42 H40B 0.9800 . ?
C42 H40C 0.9800 . ?
C39 H41A 0.9900 . ?
C39 H41B 0.9900 . ?
C39 C40 1.525(15) . ?
C40 H42A 0.9800 . ?
C40 H42B 0.9800 . ?
C40 H42C 0.9800 . ?
C43 C44 1.514(16) . ?
C43 C45 1.526(15) . ?
C43 C46 1.534(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.431(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.532(14) . ?
C49 C51 1.522(14) . ?
C49 C52 1.527(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.534(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.485(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Rb1 O1SB 2.884(10) . ?
Rb1 O1SC 2.903(10) . ?
O1S C1S 1.422(2) . ?
O1S C3S 1.422(2) . ?
C1S H1SE 0.9900 . ?
C1S H1SF 0.9900 . ?
C1S C2S 1.5202(15) . ?
C2S H2SG 0.9800 . ?
C2S H2SH 0.9800 . ?
C2S H2SI 0.9800 . ?
C3S H3SE 0.9900 . ?
C3S H3SF 0.9900 . ?
C3S C4S 1.5200(16) . ?
C4S H4SG 0.9800 . ?
C4S H4SH 0.9800 . ?
C4S H4SI 0.9800 . ?
O1 C1A 1.4210(17) . ?
O1 C1C 1.4207(17) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.5203(15) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.5203(15) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
O1SE C1SE 1.421(2) . ?
O1SE C3SE 1.421(2) . ?
C1SE H1SG 0.9900 . ?
C1SE H1SH 0.9900 . ?
C1SE C2SE 1.520(2) . ?
C2SE H2SJ 0.9800 . ?
C2SE H2SK 0.9800 . ?
C2SE H2SL 0.9800 . ?
C3SE H3SG 0.9900 . ?
C3SE H3SH 0.9900 . ?
C3SE C4SE 1.520(2) . ?
C4SE H4SJ 0.9800 . ?
C4SE H4SK 0.9800 . ?
C4SE H4SL 0.9800 . ?
O1SB C1SB 1.422(2) . ?
O1SB C3SB 1.422(2) . ?
C1SB H1SA 0.9900 . ?
C1SB H1SB 0.9900 . ?
C1SB C2SB 1.520(2) . ?
C2SB H2SA 0.9800 . ?
C2SB H2SB 0.9800 . ?
C2SB H2SC 0.9800 . ?
C3SB H3SA 0.9900 . ?
C3SB H3SB 0.9900 . ?
C3SB C4SB 1.520(2) . ?
C4SB H4SA 0.9800 . ?
C4SB H4SB 0.9800 . ?
C4SB H4SC 0.9800 . ?
O1SC C1SC 1.422(2) . ?
O1SC C3SC 1.422(2) . ?
C1SC H1SC 0.9900 . ?
C1SC H1SD 0.9900 . ?
C1SC C2SC 1.5202(16) . ?
C2SC H2SD 0.9800 . ?
C2SC H2SE 0.9800 . ?
C2SC H2SF 0.9800 . ?
C3SC H3SC 0.9900 . ?
C3SC H3SD 0.9900 . ?
C3SC C4SC 1.5202(15) . ?
C4SC H4SD 0.9800 . ?
C4SC H4SE 0.9800 . ?
C4SC H4SF 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N5 C1 C2 15.7(10) . . . . ?
P1 N5 C7 C8 -102.0(9) . . . . ?
P1 N5 C7 C9 138.4(8) . . . . ?
P1 N5 C7 C10 18.8(12) . . . . ?
P1 N6 C2 C1 25.5(11) . . . . ?
P1 N6 C2 Rb1 -59.8(5) . . . . ?
P1 N6 C3 C4 -39.0(12) . . . . ?
P1 N6 C3 C5 -155.7(10) . . . . ?
P1 N6 C3 C6 78.3(12) . . . . ?
P1 N7 C11 C12 129.2(8) . . . . ?
P1 N7 C13 C14 121.5(8) . . . . ?
P2 N8 C15 C16 -28.2(9) . . . . ?
P2 N8 C21 C22 37.4(11) . . . . ?
P2 N8 C21 C23 -85.3(10) . . . . ?
P2 N8 C21 C24 155.3(7) . . . . ?
P2 N9 C16 C15 -29.7(9) . . . . ?
P2 N9 C17 C18 30.0(11) . . . . ?
P2 N9 C17 C19 -90.8(9) . . . . ?
P2 N9 C17 C20 150.8(8) . . . . ?
P2 N10 C27 C28 135.3(7) . . . . ?
P2 N10 C25 C26 109.7(8) . . . . ?
P3 N11 C29 C30 10.3(10) . . . . ?
P3 N11 C35 C36 37.2(11) . . . . ?
P3 N11 C35 C37 -83.2(9) . . . . ?
P3 N11 C35 C38 155.6(7) . . . . ?
P3 N12 C30 C29 43.4(9) . . . . ?
P3 N12 C31 C32 -44.5(11) . . . . ?
P3 N12 C31 C33 -162.6(9) . . . . ?
P3 N12 C31 C34 76.5(12) . . . . ?
P3 N13 C41 C42 -117.6(10) . . . . ?
P3 N13 C39 C40 -121.7(9) . . . . ?
P4 N14 C48 C47 -15.0(15) . . . . ?
P4 N14 C49 C50 -81.0(10) . . . . ?
P4 N14 C49 C51 39.9(11) . . . . ?
P4 N14 C49 C52 158.6(7) . . . . ?
P4 N15 C43 C44 -39.4(11) . . . . ?
P4 N15 C43 C45 -157.3(9) . . . . ?
P4 N15 C43 C46 82.6(11) . . . . ?
P4 N15 C47 C48 15.3(16) . . . . ?
P4 N16 C54 C53 -123.7(9) . . . . ?
P4 N16 C55 C56 -130.4(9) . . . . ?
N1 P1 N5 C1 -127.6(7) . . . . ?
N1 P1 N5 C7 51.9(10) . . . . ?
N1 P1 N5 Rb1 -43.0(4) . . . . ?
N1 P1 N6 C2 109.5(8) . . . . ?
N1 P1 N6 C3 -46.3(10) . . . . ?
N1 P1 N7 C11 -2.8(10) . . . . ?
N1 P1 N7 C13 -179.8(7) . . . . ?
N2 P2 N8 C15 -111.9(7) . . . . ?
N2 P2 N8 C21 34.8(9) . . . . ?
N2 P2 N9 C16 137.7(6) . . . . ?
N2 P2 N9 C17 -71.2(8) . . . . ?
N2 P2 N9 Rb1 33.8(4) . . . . ?
N2 P2 N10 C27 -2.4(9) . . . . ?
N2 P2 N10 C25 -173.2(7) . . . . ?
N3 P3 N11 C29 -115.0(7) . . . . ?
N3 P3 N11 C35 43.8(9) . . . . ?
N3 P3 N12 C30 94.5(7) . . . . ?
N3 P3 N12 C31 -42.5(10) . . . . ?
N3 P3 N13 C41 8.2(9) . . . . ?
N3 P3 N13 C39 -170.5(8) . . . . ?
N4 P4 N14 C48 -107.1(9) . . . . ?
N4 P4 N14 C49 43.5(9) . . . . ?
N4 P4 N15 C43 -44.0(9) . . . . ?
N4 P4 N15 C47 107.5(10) . . . . ?
N4 P4 N16 C54 6.7(10) . . . . ?
N4 P4 N16 C55 -173.2(8) . . . . ?
N5 P1 N1 Ce1 -74.4(15) . . . . ?
N5 P1 N1 Rb1 52.5(5) . . . . ?
N5 P1 N6 C2 -14.2(8) . . . . ?
N5 P1 N6 C3 -170.0(9) . . . . ?
N5 P1 N7 C11 129.5(8) . . . . ?
N5 P1 N7 C13 -47.6(8) . . . . ?
N5 C1 C2 N6 -25.2(11) . . . . ?
N5 C1 C2 Rb1 55.1(7) . . . . ?
N5 C7 C8 Rb1 22.2(8) . . . . ?
N6 P1 N1 Ce1 175.9(13) . . . . ?
N6 P1 N1 Rb1 -57.2(5) . . . . ?
N6 P1 N5 C1 -1.6(8) . . . . ?
N6 P1 N5 C7 177.8(9) . . . . ?
N6 P1 N5 Rb1 83.0(3) . . . . ?
N6 P1 N7 C11 -135.4(9) . . . . ?
N6 P1 N7 C13 47.5(8) . . . . ?
N6 C3 C6 Rb1 -5.3(11) . . . . ?
N7 P1 N1 Ce1 52.4(16) . . . . ?
N7 P1 N1 Rb1 179.3(3) . . . . ?
N7 P1 N5 C1 102.5(7) . . . . ?
N7 P1 N5 C7 -78.1(9) . . . . ?
N7 P1 N5 Rb1 -173.0(3) . . . . ?
N7 P1 N6 C2 -122.0(8) . . . . ?
N7 P1 N6 C3 82.2(9) . . . . ?
N8 P2 N2 Ce1 -66.5(16) . . . . ?
N8 P2 N2 Rb1 70.9(4) . . . . ?
N8 P2 N9 C16 12.3(7) . . . . ?
N8 P2 N9 C17 163.4(7) . . . . ?
N8 P2 N9 Rb1 -91.7(3) . . . . ?
N8 P2 N10 C27 131.1(7) . . . . ?
N8 P2 N10 C25 -39.7(8) . . . . ?
N8 C15 C16 N9 35.1(10) . . . . ?
N9 P2 N2 Ce1 -175.3(14) . . . . ?
N9 P2 N2 Rb1 -37.9(4) . . . . ?
N9 P2 N8 C15 10.0(7) . . . . ?
N9 P2 N8 C21 156.7(8) . . . . ?
N9 P2 N10 C27 -133.0(7) . . . . ?
N9 P2 N10 C25 56.2(8) . . . . ?
N10 P2 N2 Ce1 58.6(16) . . . . ?
N10 P2 N2 Rb1 -164.0(3) . . . . ?
N10 P2 N8 C15 118.3(7) . . . . ?
N10 P2 N8 C21 -95.0(8) . . . . ?
N10 P2 N9 C16 -92.7(7) . . . . ?
N10 P2 N9 C17 58.3(8) . . . . ?
N10 P2 N9 Rb1 163.3(3) . . . . ?
N11 P3 N12 C30 -32.9(7) . . . . ?
N11 P3 N12 C31 -169.9(8) . . . . ?
N11 P3 N13 C41 141.3(8) . . . . ?
N11 P3 N13 C39 -37.3(9) . . . . ?
N11 C29 C30 N12 -33.1(10) . . . . ?
N12 P3 N11 C29 12.5(7) . . . . ?
N12 P3 N11 C35 171.3(8) . . . . ?
N12 P3 N13 C41 -124.8(8) . . . . ?
N12 P3 N13 C39 56.5(9) . . . . ?
N13 P3 N11 C29 116.6(7) . . . . ?
N13 P3 N11 C35 -84.6(8) . . . . ?
N13 P3 N12 C30 -137.4(7) . . . . ?
N13 P3 N12 C31 85.7(8) . . . . ?
N14 P4 N15 C43 -171.9(8) . . . . ?
N14 P4 N15 C47 -20.5(10) . . . . ?
N14 P4 N16 C54 139.3(9) . . . . ?
N14 P4 N16 C55 -40.5(9) . . . . ?
N15 P4 N14 C48 20.4(9) . . . . ?
N15 P4 N14 C49 171.1(8) . . . . ?
N15 P4 N16 C54 -126.1(9) . . . . ?
N15 P4 N16 C55 54.1(9) . . . . ?
N15 C47 C48 N14 -0.1(18) . . . . ?
N16 P4 N14 C48 125.7(9) . . . . ?
N16 P4 N14 C49 -83.7(8) . . . . ?
N16 P4 N15 C43 83.8(8) . . . . ?
N16 P4 N15 C47 -124.7(9) . . . . ?
C1 N5 C7 C8 77.4(11) . . . . ?
C1 N5 C7 C9 -42.2(12) . . . . ?
C1 N5 C7 C10 -161.8(8) . . . . ?
C2 N6 C3 C4 166.5(10) . . . . ?
C2 N6 C3 C5 49.8(14) . . . . ?
C2 N6 C3 C6 -76.2(13) . . . . ?
C3 N6 C2 C1 -177.2(8) . . . . ?
C3 N6 C2 Rb1 97.5(8) . . . . ?
C4 C3 C6 Rb1 113.4(8) . . . . ?
C5 C3 C6 Rb1 -131.2(9) . . . . ?
C7 N5 C1 C2 -163.7(9) . . . . ?
C9 C7 C8 Rb1 142.2(7) . . . . ?
C10 C7 C8 Rb1 -101.1(7) . . . . ?
C11 N7 C13 C14 -55.8(12) . . . . ?
C13 N7 C11 C12 -53.6(12) . . . . ?
C15 N8 C21 C22 -176.5(8) . . . . ?
C15 N8 C21 C23 60.7(10) . . . . ?
C15 N8 C21 C24 -58.7(11) . . . . ?
C16 N9 C17 C18 -179.9(8) . . . . ?
C16 N9 C17 C19 59.2(11) . . . . ?
C16 N9 C17 C20 -59.2(11) . . . . ?
C17 N9 C16 C15 176.3(8) . . . . ?
C21 N8 C15 C16 -177.3(7) . . . . ?
C27 N10 C25 C26 -61.6(11) . . . . ?
C25 N10 C27 C28 -53.4(11) . . . . ?
C29 N11 C35 C36 -164.7(8) . . . . ?
C29 N11 C35 C37 74.9(10) . . . . ?
C29 N11 C35 C38 -46.3(11) . . . . ?
C30 N12 C31 C32 -178.7(8) . . . . ?
C30 N12 C31 C33 63.3(12) . . . . ?
C30 N12 C31 C34 -57.6(12) . . . . ?
C31 N12 C30 C29 -176.9(8) . . . . ?
C35 N11 C29 C30 -150.2(8) . . . . ?
C41 N13 C39 C40 59.6(13) . . . . ?
C39 N13 C41 C42 61.1(12) . . . . ?
C43 N15 C47 C48 168.4(11) . . . . ?
C47 N15 C43 C44 171.0(11) . . . . ?
C47 N15 C43 C45 53.1(14) . . . . ?
C47 N15 C43 C46 -67.0(14) . . . . ?
C48 N14 C49 C50 67.7(12) . . . . ?
C48 N14 C49 C51 -171.4(10) . . . . ?
C48 N14 C49 C52 -52.7(12) . . . . ?
C49 N14 C48 C47 -167.4(11) . . . . ?
C54 N16 C55 C56 49.8(14) . . . . ?
C55 N16 C54 C53 56.2(13) . . . . ?
Rb1 P1 N1 Ce1 -126.9(15) . . . . ?
Rb1 P1 N5 C1 -84.6(7) . . . . ?
Rb1 P1 N5 C7 94.8(8) . . . . ?
Rb1 P1 N6 C2 64.1(7) . . . . ?
Rb1 P1 N6 C3 -91.7(8) . . . . ?
Rb1 P2 N2 Ce1 -137.4(17) . . . . ?
Rb1 P2 N8 C15 -58.9(6) . . . . ?
Rb1 P2 N8 C21 87.7(7) . . . . ?
Rb1 P2 N9 C16 103.9(6) . . . . ?
Rb1 P2 N9 C17 -105.0(7) . . . . ?
Rb1 P2 N10 C27 -58.9(14) . . . . ?
Rb1 P2 N10 C25 130.3(9) . . . . ?
Rb1 N5 C1 C2 -57.1(7) . . . . ?
Rb1 N5 C7 C8 -22.6(8) . . . . ?
Rb1 N5 C7 C9 -142.2(7) . . . . ?
Rb1 N5 C7 C10 98.2(7) . . . . ?
Rb1 N9 C16 C15 57.3(7) . . . . ?
Rb1 N9 C17 C18 -61.5(9) . . . . ?
Rb1 N9 C17 C19 177.7(6) . . . . ?
Rb1 N9 C17 C20 59.3(8) . . . . ?
Rb1 O1SB C1SB C2SB 115.0(15) . . . . ?
Rb1 O1SB C3SB C4SB 121.4(17) . . . . ?
Rb1 O1SC C1SC C2SC 116.0(16) . . . . ?
Rb1 O1SC C3SC C4SC 118.0(15) . . . . ?
C1S O1S C3S C4S 176(4) . . . . ?
C3S O1S C1S C2S -179(6) . . . . ?
C1A O1 C1C C1D -155(2) . . . . ?
C1C O1 C1A C1B -135(3) . . . . ?
C1SE O1SE C3SE C4SE -159(3) . . . . ?
C3SE O1SE C1SE C2SE 161(3) . . . . ?
C1SB O1SB C3SB C4SB -52(2) . . . . ?
C3SB O1SB C1SB C2SB -71(2) . . . . ?
C1SC O1SC C3SC C4SC -52(2) . . . . ?
C3SC O1SC C1SC C2SC -72(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8877(16)
2 0.1123(16)
