# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ab-b168_p1
_database_code_depnum_ccdc_archive 'CCDC 2248365'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C60 H138 Ce Cs N16 O P4), 2(C4 H10 O)'
_chemical_formula_sum            'C128 H296 Ce2 Cs2 N32 O4 P8'
_chemical_formula_weight         3141.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.915(3)
_cell_length_b                   13.928(2)
_cell_length_c                   24.247(5)
_cell_angle_alpha                105.027(7)
_cell_angle_beta                 96.887(7)
_cell_angle_gamma                109.734(6)
_cell_volume                     4159.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.02
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2016/2. (Krause, L. et al, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1666
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -2.00 0.1320
-1.00 0.00 2.00 0.1040
0.00 1.00 -2.00 0.1270
0.00 -1.00 2.00 0.1160
-1.00 1.00 -1.00 0.1300
-1.00 2.00 -2.00 0.1400
0.00 0.00 -1.00 0.0870
0.00 0.00 1.00 0.0930
1.00 -2.00 3.00 0.1330
-2.00 2.00 1.00 0.1260
2.00 -1.00 -3.00 0.1520
2.00 2.00 -9.00 0.0890
-2.00 -2.00 9.00 0.0820
-1.00 0.00 -1.00 0.1310
0.00 -5.00 1.00 0.1280
-1.00 4.00 -2.00 0.1320
-2.00 -2.00 -1.00 0.1200
2.00 -1.00 2.00 0.1420
2.00 2.00 1.00 0.1510
-4.00 -2.00 3.00 0.0940
-3.00 1.00 0.00 0.1080
4.00 1.00 -2.00 0.1720
3.00 -1.00 0.00 0.1500
2.00 5.00 -5.00 0.1370
0.00 -1.00 5.00 0.0870
0.00 1.00 -5.00 0.0920
-2.00 3.00 2.00 0.1160
-1.00 1.00 5.00 0.0700
1.00 -1.00 -5.00 0.1010
1.00 0.00 2.00 0.1310

_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            112618
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.631
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.679
_reflns_number_gt                61353
_reflns_number_total             64250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         3.583
_refine_diff_density_min         -3.642
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 23102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_coef       0.00096(17)
_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   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1659
_refine_ls_number_reflns         64250
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+8.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7720(7)
 0.2280(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cs2-C5
 -3.92 with sigma of 0.01
 O2-C7 = O2-C5
 1.4204 with sigma of 0.002
 O2-C6
 2.3917 with sigma of 0.004
 O2-C8
 2.3917 with sigma of 0.004
 C5-C7
 2.3753 with sigma of 0.004
 C8-C7 = C6-C5
 1.52 with sigma of 0.002
 C1_18-C2_18
 1.525 with sigma of 0.002
 C2_18-C3_18
 2.375 with sigma of 0.002
 C4_18-C3_18
 1.525 with sigma of 0.002
 C3_19-C4_19 = C2_19-C1_19
 1.525 with sigma of 0.002
 C3_19-C2_19
 2.375 with sigma of 0.002
 O2-C6 \\sim O2-C8
 with sigma of 0.04
 O2-C5 \\sim O2-C7
 with sigma of 0.01
 C5-C6 \\sim C7-C8
 with sigma of 0.02
 O1_19-C3_19 \\sim O1_19-C2_19
 with sigma of 0.002
 N1_26-C13_26 \\sim N1_26-C11_26
 with sigma of 0.0002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O2, C5, C6
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O2, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C7, C8
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O1_18, C1_18, C2_18, C3_18, C4_18
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O1_18, C1_18, C2_18, C3_18, C4_18
 O1_19, C1_19, C2_19, C3_19, C4_19
 O1_27, C1_27, C2_27, C3_27, C4_27
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 O1_19, C1_19, C2_19, C3_19, C4_19
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O1_19, C1_19
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N1_20, C11_20, C12_20, C13_20, C14_20
 N1_21, C11_21, C12_21, C13_21, C14_21
 N1_22, C11_22, C12_22, C13_22, C14_22
 N1_23, C11_23, C12_23, C13_23, C14_23
 N1_24, C11_24, C12_24, C13_24, C14_24
 N1_25, C11_25, C12_25, C13_25, C14_25
 N1_26, C11_26, C12_26, C13_26, C14_26
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
6. Same fragment restrains
{N1_21, C11_21, C12_21, C13_21, C14_21}
{N1_22, C11_22, C12_22, C13_22, C14_22}
{N1_23, C11_23, C12_23, C13_23, C14_23}
{N1_24, C11_24, C12_24, C13_24, C14_24}
{N1_25, C11_25, C12_25, C13_25, C14_25}
{N1_26, C11_26, C12_26, C13_26, C14_26}
as
{N1_20, C11_20, C12_20, C13_20, C14_20} sigma for 1-2: 0.02 1-3: 0.04
{O1_19, C1_19, C2_19, C3_19, C4_19}
{O1_27, C1_27, C2_27, C3_27, C4_27}
as
{O1_18, C1_18, C2_18, C3_18, C4_18} sigma for 1-2: 0.02 1-3: 0
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C2(H2A,H2B), C3(H3A,H3B), C2(H2A,H2B), C3(H3A,H3B),
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C11(H11A,H11B),
 C13(H13A,H13B), C11(H11A,H11B), C13(H13A,H13B), C11(H11A,H11B), C13(H13A,H13B),
  C11(H11A,H11B), C13(H13A,H13B), C11(H11A,H11B), C13(H13A,H13B), C11(H11A,
 H11B), C13(H13A,H13B), C1(H1A,H1B), C2(H2A,H2B), C1(H1A,H1B), C2(H2A,H2B),
 C1(H1A,H1B), C2(H2A,H2B), C1(H1A,H1B), C2(H2A,H2B), C1(H1A,H1B), C2(H2A,H2B),
 C1(H1A,H1B), C2(H2A,H2B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,
 H13B), C1(H1A,H1B), C2(H2A,H2B)
7.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C1(H1A,
 H1B,H1C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C5(H5A,H5B,
 H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C4(H4A,H4B,
 H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C),
  C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25221(13) 0.44535(14) 0.26713(8) 0.00962(8) Uani 1 1 d . . . . .
Cs1 Cs -0.00703(13) 0.19082(14) 0.25972(8) 0.03139(14) Uani 1 1 d . . . . .
P1 P 0.43892(18) 0.67567(19) 0.40142(11) 0.0169(3) Uani 1 1 d . . . . .
P2 P 0.33561(19) 0.4906(2) 0.12660(11) 0.0181(3) Uani 1 1 d . . . . .
P3 P -0.02855(18) 0.4444(2) 0.26404(11) 0.0148(3) Uani 1 1 d . . . . .
P4 P 0.25034(18) 0.16782(19) 0.27052(11) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.3009(5) 0.4802(6) 0.1836(3) 0.0215(11) Uani 1 1 d . . . . .
N3 N 0.0740(4) 0.4264(5) 0.2624(3) 0.0175(10) Uani 1 1 d . . . . .
N4 N 0.2302(5) 0.2702(5) 0.2730(3) 0.0185(10) Uani 1 1 d . . . . .
N9 N 0.3748(5) 0.5786(5) 0.3463(3) 0.0202(11) Uani 1 1 d . . . . .
Ce2 Ce -0.25350(13) 0.42237(14) -0.24074(8) 0.00928(7) Uani 1 1 d . . . . .
Cs2 Cs -0.51242(13) 0.16046(14) -0.24625(8) 0.02953(12) Uani 1 1 d D . . . .
P5 P -0.06233(18) 0.64368(18) -0.10221(10) 0.0125(3) Uani 1 1 d . . . . .
P6 P -0.16644(18) 0.4759(2) -0.37940(11) 0.0151(3) Uani 1 1 d . . . . .
P7 P -0.53922(17) 0.40439(19) -0.25017(10) 0.0125(3) Uani 1 1 d . . . . .
P8 P -0.25573(19) 0.15165(19) -0.22753(11) 0.0150(3) Uani 1 1 d . . . . .
N5 N -0.1407(5) 0.5622(5) -0.1592(3) 0.0186(10) Uani 1 1 d . . . . .
N6 N -0.2013(5) 0.4434(5) -0.3269(2) 0.0177(10) Uani 1 1 d . . . . .
N7 N -0.4314(4) 0.3958(5) -0.2438(2) 0.0150(9) Uani 1 1 d . . . . .
N8 N -0.2737(5) 0.2502(5) -0.2354(3) 0.0188(10) Uani 1 1 d . . . . .
O2 O -0.6907(9) -0.0279(11) -0.2262(7) 0.138(4) Uani 1 1 d D . . A 1
C5 C -0.6512(12) -0.0981(11) -0.2066(8) 0.150(6) Uani 1 1 d D U . A 1
H5A H -0.582661 -0.098746 -0.223410 0.180 Uiso 1 1 calc R U . A 1
H5B H -0.710133 -0.179330 -0.222441 0.180 Uiso 1 1 calc R U . A 1
C6 C -0.6226(14) -0.058(2) -0.1400(8) 0.137(5) Uani 1 1 d D U . A 1
H6A H -0.579955 -0.101405 -0.124260 0.205 Uiso 1 1 calc R U . A 1
H6B H -0.693519 -0.071096 -0.123627 0.205 Uiso 1 1 calc R U . A 1
H6C H -0.574079 0.027296 -0.124587 0.205 Uiso 1 1 calc R U . A 1
C7 C -0.8004(10) -0.0581(16) -0.2314(8) 0.114(5) Uani 1 1 d D . . A 1
H7A H -0.815450 -0.016297 -0.191122 0.137 Uiso 1 1 calc R U . A 1
H7B H -0.837606 -0.143860 -0.239286 0.137 Uiso 1 1 calc R U . A 1
C8 C -0.8448(11) -0.0288(14) -0.2821(8) 0.120(6) Uani 1 1 d D . . A 1
H8A H -0.824183 0.057407 -0.269073 0.180 Uiso 1 1 calc R U . A 1
H8B H -0.929355 -0.069833 -0.294140 0.180 Uiso 1 1 calc R U . A 1
H8C H -0.812521 -0.053190 -0.319368 0.180 Uiso 1 1 calc R U . A 1
O1_18 O -0.4466(9) 0.0140(7) 0.0089(5) 0.072(2) Uani 1 1 d D . . . .
C1_18 C -0.3360(12) -0.0854(12) -0.0023(8) 0.080(4) Uani 1 1 d D . . . .
H1A_18 H -0.337637 -0.086637 -0.047300 0.120 Uiso 1 1 calc R U . . .
H1B_18 H -0.327835 -0.157567 0.002582 0.120 Uiso 1 1 calc R U . . .
H1C_18 H -0.270147 -0.015222 0.026673 0.120 Uiso 1 1 calc R U . . .
C2_18 C -0.4376(13) -0.0808(12) 0.0132(9) 0.092(4) Uani 1 1 d D . . . .
H2A_18 H -0.503810 -0.149794 -0.016435 0.111 Uiso 1 1 calc R U . . .
H2B_18 H -0.437887 -0.083385 0.057431 0.111 Uiso 1 1 calc R U . . .
C3_18 C -0.5374(13) 0.0284(12) 0.0281(9) 0.092(4) Uani 1 1 d D . . . .
H3A_18 H -0.532298 0.031114 0.073396 0.110 Uiso 1 1 calc R U . . .
H3B_18 H -0.608605 -0.038217 0.001552 0.110 Uiso 1 1 calc R U . . .
C4_18 C -0.5394(17) 0.1338(12) 0.0216(11) 0.100(6) Uani 1 1 d D . . . .
H4A_18 H -0.461845 0.196692 0.039785 0.151 Uiso 1 1 calc R U . . .
H4B_18 H -0.594534 0.155765 0.044830 0.151 Uiso 1 1 calc R U . . .
H4C_18 H -0.563124 0.123758 -0.024419 0.151 Uiso 1 1 calc R U . . .
O1_19 O -0.2006(7) 0.0016(7) 0.2698(5) 0.072(2) Uani 1 1 d D . . . .
C1_19 C -0.2441(13) -0.1050(12) 0.1681(7) 0.089(4) Uani 1 1 d D . . . .
H1A_19 H -0.308222 -0.162542 0.131920 0.133 Uiso 1 1 calc R U . . .
H1B_19 H -0.194434 -0.144133 0.181522 0.133 Uiso 1 1 calc R U . . .
H1C_19 H -0.198490 -0.039032 0.154321 0.133 Uiso 1 1 calc R U . . .
C2_19 C -0.2878(11) -0.0616(15) 0.2195(4) 0.096(5) Uani 1 1 d D . . . .
H2A_19 H -0.327657 -0.011867 0.208768 0.115 Uiso 1 1 calc R U . . .
H2B_19 H -0.343407 -0.127569 0.229113 0.115 Uiso 1 1 calc R U . . .
C3_19 C -0.2392(11) 0.0333(14) 0.3217(4) 0.087(4) Uani 1 1 d D . . . .
H3A_19 H -0.301088 -0.035425 0.325365 0.105 Uiso 1 1 calc R U . . .
H3B_19 H -0.270246 0.094145 0.319320 0.105 Uiso 1 1 calc R U . . .
C4_19 C -0.1468(13) 0.078(2) 0.3744(8) 0.116(7) Uani 1 1 d D . . . .
H4A_19 H -0.122991 0.013930 0.379469 0.173 Uiso 1 1 calc R U . . .
H4B_19 H -0.169844 0.112249 0.413551 0.173 Uiso 1 1 calc R U . . .
H4C_19 H -0.081878 0.140170 0.367490 0.173 Uiso 1 1 calc R U . . .
O1_27 O -0.8841(8) -0.0062(7) -0.4574(5) 0.072(3) Uani 1 1 d D . . . .
C1_27 C -0.9884(13) 0.0918(12) -0.4772(8) 0.075(4) Uani 1 1 d D . . . .
H1A_27 H -0.933476 0.133168 -0.499600 0.113 Uiso 1 1 calc R U . . .
H1B_27 H -0.967294 0.138488 -0.431152 0.113 Uiso 1 1 calc R U . . .
H1C_27 H -1.066827 0.082360 -0.496302 0.113 Uiso 1 1 calc R U . . .
C2_27 C -0.9848(13) -0.0189(14) -0.4838(10) 0.096(5) Uani 1 1 d D . . . .
H2A_27 H -1.037087 -0.058260 -0.464917 0.115 Uiso 1 1 calc R U . . .
H2B_27 H -1.002378 -0.061223 -0.525896 0.115 Uiso 1 1 calc R U . . .
C3_27 C -0.8725(13) -0.1072(12) -0.4657(9) 0.099(5) Uani 1 1 d D . . . .
H3A_27 H -0.882273 -0.146946 -0.511949 0.118 Uiso 1 1 calc R U . . .
H3B_27 H -0.931793 -0.159078 -0.449720 0.118 Uiso 1 1 calc R U . . .
C4_27 C -0.7628(14) -0.0861(13) -0.4320(9) 0.100(5) Uani 1 1 d D . . . .
H4A_27 H -0.705335 -0.056496 -0.456307 0.150 Uiso 1 1 calc R U . . .
H4B_27 H -0.760997 -0.160263 -0.426543 0.150 Uiso 1 1 calc R U . . .
H4C_27 H -0.744616 -0.026533 -0.389294 0.150 Uiso 1 1 calc R U . . .
N1_20 N -0.0406(5) 0.7726(5) -0.0978(2) 0.0180(8) Uani 1 1 d D . . . .
C11_20 C -0.0765(6) 0.8006(6) -0.1478(3) 0.0230(10) Uani 1 1 d D . . . .
H11A_20 H -0.128680 0.727635 -0.182210 0.028 Uiso 1 1 calc R U . . .
H11B_20 H -0.009611 0.838136 -0.164466 0.028 Uiso 1 1 calc R U . . .
C12_20 C -0.1334(8) 0.8767(8) -0.1330(4) 0.0367(17) Uani 1 1 d D . . . .
H12A_20 H -0.168389 0.884987 -0.172950 0.055 Uiso 1 1 calc R U . . .
H12B_20 H -0.078067 0.954806 -0.104318 0.055 Uiso 1 1 calc R U . . .
H12C_20 H -0.194152 0.844405 -0.111102 0.055 Uiso 1 1 calc R U . . .
C13_20 C 0.0250(6) 0.8610(6) -0.0450(3) 0.0225(10) Uani 1 1 d D . . . .
H13A_20 H 0.044154 0.827324 -0.011690 0.027 Uiso 1 1 calc R U . . .
H13B_20 H -0.019976 0.907787 -0.028838 0.027 Uiso 1 1 calc R U . . .
C14_20 C 0.1265(6) 0.9362(6) -0.0535(3) 0.0307(15) Uani 1 1 d D . . . .
H14A_20 H 0.109292 0.963556 -0.089995 0.046 Uiso 1 1 calc R U . . .
H14B_20 H 0.178165 0.893587 -0.062462 0.046 Uiso 1 1 calc R U . . .
H14C_20 H 0.164436 1.004854 -0.013997 0.046 Uiso 1 1 calc R U . . .
N1_21 N -0.0406(4) 0.4943(5) -0.3802(2) 0.0195(8) Uani 1 1 d D . . . .
C11_21 C 0.0286(6) 0.4950(6) -0.3305(3) 0.0236(11) Uani 1 1 d D . . . .
H11A_21 H -0.017970 0.463575 -0.301693 0.028 Uiso 1 1 calc R U . . .
H11B_21 H 0.080235 0.577515 -0.306195 0.028 Uiso 1 1 calc R U . . .
C12_21 C 0.0952(7) 0.4289(8) -0.3474(4) 0.0358(17) Uani 1 1 d D . . . .
H12A_21 H 0.044306 0.346388 -0.372177 0.054 Uiso 1 1 calc R U . . .
H12B_21 H 0.142685 0.430608 -0.308021 0.054 Uiso 1 1 calc R U . . .
H12C_21 H 0.145788 0.462843 -0.373878 0.054 Uiso 1 1 calc R U . . .
C13_21 C 0.0055(5) 0.5177(6) -0.4288(3) 0.0230(10) Uani 1 1 d D . . . .
H13A_21 H -0.055646 0.512739 -0.462886 0.028 Uiso 1 1 calc R U . . .
H13B_21 H 0.034531 0.456155 -0.447013 0.028 Uiso 1 1 calc R U . . .
C14_21 C 0.0950(6) 0.6278(7) -0.4123(3) 0.0310(14) Uani 1 1 d D . . . .
H14A_21 H 0.123764 0.637924 -0.450876 0.046 Uiso 1 1 calc R U . . .
H14B_21 H 0.157934 0.633094 -0.379280 0.046 Uiso 1 1 calc R U . . .
H14C_21 H 0.066620 0.690433 -0.395188 0.046 Uiso 1 1 calc R U . . .
N1_22 N -0.5325(5) 0.5321(5) -0.2348(3) 0.0207(8) Uani 1 1 d D . . . .
C11_22 C -0.4333(6) 0.6241(6) -0.2098(4) 0.0306(12) Uani 1 1 d D . . . .
H11A_22 H -0.413914 0.663864 -0.242229 0.037 Uiso 1 1 calc R U . . .
H11B_22 H -0.372088 0.595981 -0.199103 0.037 Uiso 1 1 calc R U . . .
C12_22 C -0.4366(8) 0.7057(8) -0.1544(4) 0.045(2) Uani 1 1 d D . . . .
H12A_22 H -0.481518 0.750172 -0.166564 0.067 Uiso 1 1 calc R U . . .
H12B_22 H -0.357457 0.761127 -0.131522 0.067 Uiso 1 1 calc R U . . .
H12C_22 H -0.473105 0.663450 -0.125927 0.067 Uiso 1 1 calc R U . . .
C13_22 C -0.6253(6) 0.5568(6) -0.2472(3) 0.0248(11) Uani 1 1 d D . . . .
H13A_22 H -0.638468 0.597724 -0.206102 0.030 Uiso 1 1 calc R U . . .
H13B_22 H -0.692672 0.481848 -0.267529 0.030 Uiso 1 1 calc R U . . .
C14_22 C -0.6184(8) 0.6260(8) -0.2868(4) 0.0355(16) Uani 1 1 d D . . . .
H14A_22 H -0.604504 0.586447 -0.328060 0.053 Uiso 1 1 calc R U . . .
H14B_22 H -0.554468 0.703492 -0.265760 0.053 Uiso 1 1 calc R U . . .
H14C_22 H -0.691301 0.637645 -0.294964 0.053 Uiso 1 1 calc R U . . .
N1_23 N -0.0310(5) 0.5506(5) 0.2439(3) 0.0230(9) Uani 1 1 d D . . . .
C11_23 C 0.0529(6) 0.6097(6) 0.2194(3) 0.0265(11) Uani 1 1 d D . . . .
H11A_23 H 0.106234 0.568369 0.213592 0.032 Uiso 1 1 calc R U . . .
H11B_23 H 0.096737 0.689259 0.250769 0.032 Uiso 1 1 calc R U . . .
C12_23 C 0.0139(8) 0.6213(10) 0.1611(4) 0.043(2) Uani 1 1 d D . . . .
H12A_23 H -0.027478 0.542144 0.128856 0.064 Uiso 1 1 calc R U . . .
H12B_23 H 0.079991 0.666324 0.146344 0.064 Uiso 1 1 calc R U . . .
H12C_23 H -0.038715 0.663538 0.166489 0.064 Uiso 1 1 calc R U . . .
C13_23 C -0.1158(6) 0.5894(6) 0.2499(4) 0.0263(11) Uani 1 1 d D . . . .
H13A_23 H -0.167907 0.542967 0.271656 0.032 Uiso 1 1 calc R U . . .
H13B_23 H -0.160304 0.573289 0.206435 0.032 Uiso 1 1 calc R U . . .
C14_23 C -0.0830(8) 0.7075(7) 0.2833(5) 0.0381(19) Uani 1 1 d D . . . .
H14A_23 H -0.088406 0.750965 0.252735 0.057 Uiso 1 1 calc R U . . .
H14B_23 H -0.002877 0.739142 0.308414 0.057 Uiso 1 1 calc R U . . .
H14C_23 H -0.134162 0.717097 0.312846 0.057 Uiso 1 1 calc R U . . .
N1_24 N 0.3392(6) 0.6042(6) 0.1127(3) 0.0274(10) Uani 1 1 d D . . . .
C11_24 C 0.2974(7) 0.6747(7) 0.1481(4) 0.0337(13) Uani 1 1 d D . . . .
H11A_24 H 0.285614 0.652237 0.187096 0.040 Uiso 1 1 calc R U . . .
H11B_24 H 0.221547 0.662228 0.123511 0.040 Uiso 1 1 calc R U . . .
C12_24 C 0.3673(8) 0.7939(7) 0.1667(5) 0.0412(17) Uani 1 1 d D . . . .
H12A_24 H 0.364737 0.821902 0.129051 0.062 Uiso 1 1 calc R U . . .
H12B_24 H 0.447135 0.805369 0.184241 0.062 Uiso 1 1 calc R U . . .
H12C_24 H 0.339538 0.839131 0.200014 0.062 Uiso 1 1 calc R U . . .
C13_24 C 0.3504(6) 0.6166(7) 0.0552(4) 0.0309(12) Uani 1 1 d D . . . .
H13A_24 H 0.302644 0.659327 0.044294 0.037 Uiso 1 1 calc R U . . .
H13B_24 H 0.318872 0.537162 0.022776 0.037 Uiso 1 1 calc R U . . .
C14_24 C 0.4619(7) 0.6757(10) 0.0499(5) 0.046(2) Uani 1 1 d D . . . .
H14A_24 H 0.460067 0.680327 0.005896 0.069 Uiso 1 1 calc R U . . .
H14B_24 H 0.510305 0.632347 0.058843 0.069 Uiso 1 1 calc R U . . .
H14C_24 H 0.494208 0.756280 0.081184 0.069 Uiso 1 1 calc R U . . .
N1_25 N -0.1391(5) 0.1484(5) -0.2400(3) 0.0223(9) Uani 1 1 d D . . . .
C11_25 C -0.0990(6) 0.0721(6) -0.2243(4) 0.0255(11) Uani 1 1 d D . . . .
H11A_25 H -0.096898 0.015844 -0.264034 0.031 Uiso 1 1 calc R U . . .
H11B_25 H -0.152535 0.026488 -0.202866 0.031 Uiso 1 1 calc R U . . .
C12_25 C 0.0103(7) 0.1261(9) -0.1839(4) 0.0398(19) Uani 1 1 d D . . . .
H12A_25 H 0.062627 0.178715 -0.202870 0.060 Uiso 1 1 calc R U . . .
H12B_25 H 0.039212 0.065067 -0.178803 0.060 Uiso 1 1 calc R U . . .
H12C_25 H 0.006585 0.172745 -0.141493 0.060 Uiso 1 1 calc R U . . .
C13_25 C -0.0735(7) 0.2208(6) -0.2668(3) 0.0281(11) Uani 1 1 d D . . . .
H13A_25 H -0.002287 0.275454 -0.234320 0.034 Uiso 1 1 calc R U . . .
H13B_25 H -0.114509 0.268565 -0.278834 0.034 Uiso 1 1 calc R U . . .
C14_25 C -0.0434(9) 0.1643(9) -0.3212(4) 0.0401(18) Uani 1 1 d D . . . .
H14A_25 H -0.112509 0.120617 -0.356808 0.060 Uiso 1 1 calc R U . . .
H14B_25 H -0.010979 0.108503 -0.311239 0.060 Uiso 1 1 calc R U . . .
H14C_25 H 0.014400 0.223748 -0.333989 0.060 Uiso 1 1 calc R U . . .
N1_26 N 0.5700(3) 0.7152(3) 0.40872(14) 0.0326(12) Uani 1 1 d D . . . .
C11_26 C 0.6144(5) 0.6693(6) 0.3618(3) 0.0374(14) Uani 1 1 d D . . . .
H11A_26 H 0.643041 0.727217 0.339198 0.045 Uiso 1 1 calc R U . . .
H11B_26 H 0.552838 0.598301 0.330349 0.045 Uiso 1 1 calc R U . . .
C12_26 C 0.7025(7) 0.6390(9) 0.3832(5) 0.0441(19) Uani 1 1 d D . . . .
H12A_26 H 0.730533 0.604541 0.346184 0.066 Uiso 1 1 calc R U . . .
H12B_26 H 0.674543 0.580473 0.405477 0.066 Uiso 1 1 calc R U . . .
H12C_26 H 0.765964 0.710108 0.413264 0.066 Uiso 1 1 calc R U . . .
C13_26 C 0.6408(6) 0.8017(6) 0.4613(3) 0.0426(17) Uani 1 1 d D . . . .
H13A_26 H 0.689117 0.769716 0.483236 0.051 Uiso 1 1 calc R U . . .
H13B_26 H 0.593743 0.824462 0.490683 0.051 Uiso 1 1 calc R U . . .
C14_26 C 0.7114(9) 0.9010(8) 0.4519(5) 0.055(3) Uani 1 1 d D . . . .
H14A_26 H 0.754007 0.879228 0.419447 0.083 Uiso 1 1 calc R U . . .
H14B_26 H 0.766376 0.954138 0.492853 0.083 Uiso 1 1 calc R U . . .
H14C_26 H 0.664964 0.941648 0.436656 0.083 Uiso 1 1 calc R U . . .
N1_2 N 0.2150(5) 0.0984(4) 0.3196(3) 0.0177(9) Uani 1 1 d . . . . .
N2_2 N 0.1780(5) 0.0549(5) 0.2129(3) 0.0208(10) Uani 1 1 d . . . . .
C1_2 C 0.1212(6) 0.0014(6) 0.2929(3) 0.0234(12) Uani 1 1 d . . . . .
H1A_2 H 0.051544 0.019299 0.294863 0.028 Uiso 1 1 calc R U . . .
H1B_2 H 0.119146 -0.057315 0.315039 0.028 Uiso 1 1 calc R U . . .
C2_2 C 0.1278(6) -0.0408(6) 0.2297(3) 0.0245(13) Uani 1 1 d . . . . .
H2A_2 H 0.174037 -0.090032 0.226038 0.029 Uiso 1 1 calc R U . . .
H2B_2 H 0.050191 -0.088780 0.201750 0.029 Uiso 1 1 calc R U . . .
C3_2 C 0.2322(6) 0.1530(6) 0.3832(3) 0.0235(13) Uani 1 1 d . . . . .
C4_2 C 0.2186(8) 0.0712(7) 0.4162(4) 0.0323(16) Uani 1 1 d . . . . .
H4A_2 H 0.137124 0.016803 0.404806 0.049 Uiso 1 1 calc R U . . .
H4B_2 H 0.242317 0.113141 0.462953 0.049 Uiso 1 1 calc R U . . .
H4C_2 H 0.266814 0.025791 0.404111 0.049 Uiso 1 1 calc R U . . .
C5_2 C 0.1537(7) 0.2087(7) 0.3958(4) 0.0284(15) Uani 1 1 d . . . . .
H5A_2 H 0.171546 0.276245 0.379144 0.043 Uiso 1 1 calc R U . . .
H5B_2 H 0.160208 0.237090 0.442645 0.043 Uiso 1 1 calc R U . . .
H5C_2 H 0.074520 0.151494 0.374340 0.043 Uiso 1 1 calc R U . . .
C6_2 C 0.3440(6) 0.2370(6) 0.4060(3) 0.0268(14) Uani 1 1 d . . . . .
H6A_2 H 0.398701 0.198864 0.395600 0.040 Uiso 1 1 calc R U . . .
H6B_2 H 0.359115 0.272700 0.453108 0.040 Uiso 1 1 calc R U . . .
H6C_2 H 0.353774 0.299077 0.385509 0.040 Uiso 1 1 calc R U . . .
C7_2 C 0.1720(6) 0.0419(7) 0.1500(3) 0.0262(14) Uani 1 1 d . . . . .
C8_2 C 0.1856(8) -0.0618(8) 0.1185(4) 0.038(2) Uani 1 1 d . . . . .
H8A_2 H 0.263641 -0.055875 0.135770 0.057 Uiso 1 1 calc R U . . .
H8B_2 H 0.175006 -0.072862 0.071928 0.057 Uiso 1 1 calc R U . . .
H8C_2 H 0.127943 -0.129833 0.125437 0.057 Uiso 1 1 calc R U . . .
C9_2 C 0.0629(6) 0.0348(7) 0.1232(4) 0.0291(15) Uani 1 1 d . . . . .
H9A_2 H 0.003149 -0.028913 0.132289 0.044 Uiso 1 1 calc R U . . .
H9B_2 H 0.053053 0.017667 0.076250 0.044 Uiso 1 1 calc R U . . .
H9C_2 H 0.055520 0.110743 0.142329 0.044 Uiso 1 1 calc R U . . .
C10_2 C 0.2556(7) 0.1365(8) 0.1407(3) 0.0323(17) Uani 1 1 d . . . . .
H10A_2 H 0.251908 0.211186 0.165958 0.048 Uiso 1 1 calc R U . . .
H10B_2 H 0.241953 0.129319 0.094561 0.048 Uiso 1 1 calc R U . . .
H10C_2 H 0.332352 0.136307 0.154806 0.048 Uiso 1 1 calc R U . . .
N1_3 N 0.4252(5) 0.6745(5) 0.4711(3) 0.0193(10) Uani 1 1 d . . . . .
N2_3 N 0.4152(5) 0.7904(5) 0.4126(3) 0.0237(12) Uani 1 1 d . . . . .
C1_3 C 0.3501(6) 0.7222(6) 0.4871(3) 0.0240(13) Uani 1 1 d . . . . .
H1A_3 H 0.357764 0.746472 0.534174 0.029 Uiso 1 1 calc R U . . .
H1B_3 H 0.270611 0.665831 0.465937 0.029 Uiso 1 1 calc R U . . .
C2_3 C 0.3779(8) 0.8198(7) 0.4657(4) 0.0319(18) Uani 1 1 d . . . . .
H2A_3 H 0.309577 0.838722 0.456292 0.038 Uiso 1 1 calc R U . . .
H2B_3 H 0.438432 0.889400 0.498686 0.038 Uiso 1 1 calc R U . . .
C3_3 C 0.4198(6) 0.5817(6) 0.4909(3) 0.0236(13) Uani 1 1 d . . . . .
C4_3 C 0.4561(9) 0.6215(7) 0.5576(3) 0.037(2) Uani 1 1 d . . . . .
H4A_3 H 0.532634 0.686506 0.570727 0.055 Uiso 1 1 calc R U . . .
H4B_3 H 0.460916 0.555960 0.572475 0.055 Uiso 1 1 calc R U . . .
H4C_3 H 0.400651 0.650175 0.576881 0.055 Uiso 1 1 calc R U . . .
C5_3 C 0.4949(6) 0.5320(6) 0.4648(4) 0.0284(15) Uani 1 1 d . . . . .
H5A_3 H 0.472351 0.506236 0.417323 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 0.490531 0.463379 0.478970 0.043 Uiso 1 1 calc R U . . .
H5C_3 H 0.574438 0.591688 0.479639 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.3093(7) 0.4950(6) 0.4718(4) 0.0306(16) Uani 1 1 d . . . . .
H6A_3 H 0.256469 0.527461 0.491625 0.046 Uiso 1 1 calc R U . . .
H6B_3 H 0.309244 0.427097 0.485726 0.046 Uiso 1 1 calc R U . . .
H6C_3 H 0.283777 0.468858 0.424500 0.046 Uiso 1 1 calc R U . . .
C7_3 C 0.4094(6) 0.8473(6) 0.3694(4) 0.0289(15) Uani 1 1 d . . . . .
C8_3 C 0.2943(7) 0.8112(7) 0.3373(4) 0.0331(18) Uani 1 1 d . . . . .
H8A_3 H 0.261481 0.724735 0.316089 0.050 Uiso 1 1 calc R U . . .
H8B_3 H 0.290959 0.850889 0.304579 0.050 Uiso 1 1 calc R U . . .
H8C_3 H 0.249567 0.832478 0.368602 0.050 Uiso 1 1 calc R U . . .
C9_3 C 0.4568(9) 0.9693(7) 0.4011(5) 0.044(3) Uani 1 1 d . . . . .
H9A_3 H 0.418058 0.988323 0.436193 0.066 Uiso 1 1 calc R U . . .
H9B_3 H 0.445998 1.010843 0.370303 0.066 Uiso 1 1 calc R U . . .
H9C_3 H 0.539755 0.994651 0.419267 0.066 Uiso 1 1 calc R U . . .
C10_3 C 0.4719(8) 0.8220(8) 0.3239(5) 0.040(2) Uani 1 1 d . . . . .
H10A_3 H 0.553915 0.851172 0.345376 0.060 Uiso 1 1 calc R U . . .
H10B_3 H 0.463578 0.861272 0.291480 0.060 Uiso 1 1 calc R U . . .
H10C_3 H 0.442579 0.735798 0.302543 0.060 Uiso 1 1 calc R U . . .
N1_4 N 0.2722(5) 0.3905(6) 0.0612(3) 0.0254(12) Uani 1 1 d . . . . .
N2_4 N 0.4541(5) 0.4863(6) 0.1160(3) 0.0230(12) Uani 1 1 d . . . . .
C1_4 C 0.3342(8) 0.3330(10) 0.0398(5) 0.051(3) Uani 1 1 d . . . . .
H1A_4 H 0.338539 0.333566 -0.000617 0.061 Uiso 1 1 calc R U . . .
H1B_4 H 0.300992 0.257146 0.038469 0.061 Uiso 1 1 calc R U . . .
C2_4 C 0.4387(8) 0.3816(10) 0.0773(6) 0.062(4) Uani 1 1 d . . . . .
H2A_4 H 0.448348 0.330751 0.102756 0.074 Uiso 1 1 calc R U . . .
H2B_4 H 0.496424 0.389621 0.050718 0.074 Uiso 1 1 calc R U . . .
C3_4 C 0.1580(6) 0.3433(7) 0.0376(3) 0.0263(14) Uani 1 1 d . . . . .
C4_4 C 0.1359(8) 0.3102(12) -0.0290(4) 0.053(3) Uani 1 1 d . . . . .
H4A_4 H 0.159083 0.381579 -0.042378 0.079 Uiso 1 1 calc R U . . .
H4B_4 H 0.052864 0.263376 -0.047018 0.079 Uiso 1 1 calc R U . . .
H4C_4 H 0.179947 0.262212 -0.044966 0.079 Uiso 1 1 calc R U . . .
C5_4 C 0.1098(6) 0.4273(7) 0.0607(4) 0.0273(14) Uani 1 1 d . . . . .
H5A_4 H 0.127290 0.452918 0.108189 0.041 Uiso 1 1 calc R U . . .
H5B_4 H 0.025647 0.391235 0.043832 0.041 Uiso 1 1 calc R U . . .
H5C_4 H 0.142995 0.496210 0.046221 0.041 Uiso 1 1 calc R U . . .
C6_4 C 0.1059(7) 0.2450(8) 0.0566(5) 0.0344(19) Uani 1 1 d . . . . .
H6A_4 H 0.129456 0.180565 0.035568 0.052 Uiso 1 1 calc R U . . .
H6B_4 H 0.021480 0.218458 0.043790 0.052 Uiso 1 1 calc R U . . .
H6C_4 H 0.130020 0.266463 0.103736 0.052 Uiso 1 1 calc R U . . .
C7_4 C 0.5513(6) 0.5423(7) 0.1618(3) 0.0256(13) Uani 1 1 d . . . . .
C8_4 C 0.5591(6) 0.4773(8) 0.2031(4) 0.0344(18) Uani 1 1 d . . . . .
H8A_4 H 0.573305 0.407269 0.180164 0.052 Uiso 1 1 calc R U . . .
H8B_4 H 0.486476 0.451619 0.217297 0.052 Uiso 1 1 calc R U . . .
H8C_4 H 0.623230 0.526944 0.240880 0.052 Uiso 1 1 calc R U . . .
C9_4 C 0.6451(7) 0.5627(9) 0.1324(4) 0.038(2) Uani 1 1 d . . . . .
H9A_4 H 0.717028 0.610829 0.165598 0.056 Uiso 1 1 calc R U . . .
H9B_4 H 0.636101 0.605161 0.101765 0.056 Uiso 1 1 calc R U . . .
H9C_4 H 0.648088 0.486412 0.109164 0.056 Uiso 1 1 calc R U . . .
C10_4 C 0.5545(6) 0.6516(7) 0.1982(4) 0.0308(15) Uani 1 1 d . . . . .
H10A_4 H 0.485268 0.639761 0.216126 0.046 Uiso 1 1 calc R U . . .
H10B_4 H 0.556536 0.701731 0.170558 0.046 Uiso 1 1 calc R U . . .
H10C_4 H 0.623902 0.690500 0.233732 0.046 Uiso 1 1 calc R U . . .
N1_5 N -0.2624(5) 0.1207(5) -0.1636(3) 0.0182(9) Uani 1 1 d . . . . .
N2_5 N -0.3542(5) 0.0280(4) -0.2676(3) 0.0190(10) Uani 1 1 d . . . . .
C1_5 C -0.3443(6) 0.0175(6) -0.1708(4) 0.0262(14) Uani 1 1 d . . . . .
H1A_5 H -0.414353 0.028051 -0.160335 0.031 Uiso 1 1 calc R U . . .
H1B_5 H -0.318367 -0.021846 -0.142417 0.031 Uiso 1 1 calc R U . . .
C2_5 C -0.3656(6) -0.0485(6) -0.2349(4) 0.0261(14) Uani 1 1 d . . . . .
H2A_5 H -0.309914 -0.086721 -0.241495 0.031 Uiso 1 1 calc R U . . .
H2B_5 H -0.444082 -0.110269 -0.249144 0.031 Uiso 1 1 calc R U . . .
C3_5 C -0.2326(7) 0.2037(6) -0.1054(3) 0.0253(13) Uani 1 1 d . . . . .
C4_5 C -0.1994(12) 0.1560(9) -0.0600(4) 0.060(4) Uani 1 1 d . . . . .
H4A_5 H -0.266891 0.090701 -0.057782 0.090 Uiso 1 1 calc R U . . .
H4B_5 H -0.167407 0.217799 -0.017485 0.090 Uiso 1 1 calc R U . . .
H4C_5 H -0.140363 0.125722 -0.072571 0.090 Uiso 1 1 calc R U . . .
C5_5 C -0.3240(9) 0.2349(9) -0.0918(6) 0.055(3) Uani 1 1 d . . . . .
H5A_5 H -0.350340 0.264091 -0.125667 0.083 Uiso 1 1 calc R U . . .
H5B_5 H -0.298960 0.297710 -0.049771 0.083 Uiso 1 1 calc R U . . .
H5C_5 H -0.387748 0.165228 -0.090448 0.083 Uiso 1 1 calc R U . . .
C6_5 C -0.1398(6) 0.3051(6) -0.1021(3) 0.0243(13) Uani 1 1 d . . . . .
H6A_5 H -0.074448 0.283694 -0.112173 0.036 Uiso 1 1 calc R U . . .
H6B_5 H -0.116621 0.362466 -0.058326 0.036 Uiso 1 1 calc R U . . .
H6C_5 H -0.162702 0.340792 -0.133503 0.036 Uiso 1 1 calc R U . . .
C7_5 C -0.3775(6) -0.0185(6) -0.3326(3) 0.0258(14) Uani 1 1 d . . . . .
C8_5 C -0.3114(8) -0.0851(7) -0.3528(4) 0.0347(19) Uani 1 1 d . . . . .
H8A_5 H -0.228919 -0.035659 -0.334751 0.052 Uiso 1 1 calc R U . . .
H8B_5 H -0.326461 -0.111935 -0.400268 0.052 Uiso 1 1 calc R U . . .
H8C_5 H -0.332637 -0.154439 -0.337621 0.052 Uiso 1 1 calc R U . . .
C9_5 C -0.4931(8) -0.0922(8) -0.3543(4) 0.042(2) Uani 1 1 d . . . . .
H9A_5 H -0.506721 -0.153291 -0.339314 0.063 Uiso 1 1 calc R U . . .
H9B_5 H -0.511099 -0.118673 -0.397263 0.063 Uiso 1 1 calc R U . . .
H9C_5 H -0.535941 -0.051920 -0.340233 0.063 Uiso 1 1 calc R U . . .
C10_5 C -0.3566(8) 0.0700(7) -0.3616(4) 0.0316(17) Uani 1 1 d . . . . .
H10A_5 H -0.397620 0.121400 -0.345601 0.047 Uiso 1 1 calc R U . . .
H10B_5 H -0.384311 0.033452 -0.408760 0.047 Uiso 1 1 calc R U . . .
H10C_5 H -0.273223 0.117683 -0.351065 0.047 Uiso 1 1 calc R U . . .
N1_6 N 0.0613(4) 0.6440(5) -0.0846(2) 0.0173(9) Uani 1 1 d . . . . .
N2_6 N -0.0842(5) 0.6365(5) -0.0357(3) 0.0194(11) Uani 1 1 d . . . . .
C1_6 C 0.0638(5) 0.5902(6) -0.0404(3) 0.0224(12) Uani 1 1 d . . . . .
H1A_6 H 0.143647 0.613738 -0.016897 0.027 Uiso 1 1 calc R U . . .
H1B_6 H 0.029927 0.503611 -0.060751 0.027 Uiso 1 1 calc R U . . .
C2_6 C -0.0007(6) 0.6262(6) 0.0010(3) 0.0237(13) Uani 1 1 d . . . . .
H2A_6 H -0.032337 0.566959 0.022328 0.028 Uiso 1 1 calc R U . . .
H2B_6 H 0.047053 0.702545 0.034290 0.028 Uiso 1 1 calc R U . . .
C3_6 C 0.1212(5) 0.6236(6) -0.1298(3) 0.0205(12) Uani 1 1 d . . . . .
C4_6 C 0.2387(6) 0.6688(8) -0.0993(4) 0.0312(17) Uani 1 1 d . . . . .
H4A_6 H 0.263101 0.752691 -0.073506 0.047 Uiso 1 1 calc R U . . .
H4B_6 H 0.284480 0.662157 -0.132206 0.047 Uiso 1 1 calc R U . . .
H4C_6 H 0.250810 0.623392 -0.070955 0.047 Uiso 1 1 calc R U . . .
C5_6 C 0.1102(6) 0.6848(7) -0.1728(3) 0.0252(13) Uani 1 1 d . . . . .
H5A_6 H 0.028636 0.655398 -0.195186 0.038 Uiso 1 1 calc R U . . .
H5B_6 H 0.156664 0.672126 -0.204746 0.038 Uiso 1 1 calc R U . . .
H5C_6 H 0.137530 0.769945 -0.149039 0.038 Uiso 1 1 calc R U . . .
C6_6 C 0.0856(7) 0.5035(7) -0.1637(4) 0.0302(17) Uani 1 1 d . . . . .
H6A_6 H 0.092702 0.460147 -0.133310 0.045 Uiso 1 1 calc R U . . .
H6B_6 H 0.134347 0.492792 -0.194581 0.045 Uiso 1 1 calc R U . . .
H6C_6 H 0.004613 0.472724 -0.187343 0.045 Uiso 1 1 calc R U . . .
C7_6 C -0.1783(5) 0.6355(5) -0.0125(3) 0.0187(11) Uani 1 1 d . . . . .
C8_6 C -0.2422(7) 0.5217(7) -0.0133(4) 0.0308(16) Uani 1 1 d . . . . .
H8A_6 H -0.252728 0.464908 -0.055873 0.046 Uiso 1 1 calc R U . . .
H8B_6 H -0.318143 0.517214 -0.005062 0.046 Uiso 1 1 calc R U . . .
H8C_6 H -0.201112 0.502265 0.020294 0.046 Uiso 1 1 calc R U . . .
C9_6 C -0.1471(7) 0.7135(8) 0.0502(3) 0.0352(19) Uani 1 1 d . . . . .
H9A_6 H -0.098337 0.690526 0.078214 0.053 Uiso 1 1 calc R U . . .
H9B_6 H -0.216962 0.710725 0.066321 0.053 Uiso 1 1 calc R U . . .
H9C_6 H -0.103818 0.794566 0.050420 0.053 Uiso 1 1 calc R U . . .
C10_6 C -0.2479(6) 0.6702(7) -0.0511(3) 0.0273(14) Uani 1 1 d . . . . .
H10A_6 H -0.204626 0.751765 -0.049953 0.041 Uiso 1 1 calc R U . . .
H10B_6 H -0.317541 0.666614 -0.034510 0.041 Uiso 1 1 calc R U . . .
H10C_6 H -0.270454 0.616489 -0.095782 0.041 Uiso 1 1 calc R U . . .
N1_7 N -0.6311(4) 0.3377(5) -0.3140(3) 0.0178(10) Uani 1 1 d . . . . .
N2_7 N -0.6241(4) 0.3387(5) -0.2120(2) 0.0174(9) Uani 1 1 d . . . . .
C1_7 C -0.7253(5) 0.2558(6) -0.3088(3) 0.0241(13) Uani 1 1 d . . . . .
H1A_7 H -0.719217 0.177905 -0.320085 0.029 Uiso 1 1 calc R U . . .
H1B_7 H -0.794130 0.249873 -0.337796 0.029 Uiso 1 1 calc R U . . .
C2_7 C -0.7323(5) 0.2920(6) -0.2453(3) 0.0224(13) Uani 1 1 d . . . . .
H2A_7 H -0.767616 0.351290 -0.238094 0.027 Uiso 1 1 calc R U . . .
H2B_7 H -0.778331 0.224321 -0.232970 0.027 Uiso 1 1 calc R U . . .
C3_7 C -0.6075(6) 0.3217(7) -0.3734(3) 0.0243(13) Uani 1 1 d . . . . .
C4_7 C -0.5953(12) 0.2127(9) -0.3964(6) 0.058(4) Uani 1 1 d . . . . .
H4A_7 H -0.529475 0.212582 -0.367634 0.088 Uiso 1 1 calc R U . . .
H4B_7 H -0.581703 0.201561 -0.440238 0.088 Uiso 1 1 calc R U . . .
H4C_7 H -0.666210 0.147701 -0.397357 0.088 Uiso 1 1 calc R U . . .
C5_7 C -0.5068(6) 0.4123(7) -0.3727(3) 0.0242(14) Uani 1 1 d . . . . .
H5A_7 H -0.510963 0.489473 -0.352652 0.036 Uiso 1 1 calc R U . . .
H5B_7 H -0.498225 0.404795 -0.417298 0.036 Uiso 1 1 calc R U . . .
H5C_7 H -0.440054 0.406655 -0.347840 0.036 Uiso 1 1 calc R U . . .
C6_7 C -0.6982(7) 0.3249(11) -0.4151(4) 0.048(3) Uani 1 1 d . . . . .
H6A_7 H -0.769156 0.256041 -0.420682 0.071 Uiso 1 1 calc R U . . .
H6B_7 H -0.678901 0.322499 -0.457261 0.071 Uiso 1 1 calc R U . . .
H6C_7 H -0.710427 0.398336 -0.396683 0.071 Uiso 1 1 calc R U . . .
C7_7 C -0.6085(6) 0.3710(7) -0.1471(3) 0.0240(13) Uani 1 1 d . . . . .
C8_7 C -0.6607(8) 0.4494(8) -0.1240(4) 0.0345(18) Uani 1 1 d . . . . .
H8A_7 H -0.630184 0.519697 -0.137763 0.052 Uiso 1 1 calc R U . . .
H8B_7 H -0.644077 0.473700 -0.076556 0.052 Uiso 1 1 calc R U . . .
H8C_7 H -0.744670 0.410160 -0.141397 0.052 Uiso 1 1 calc R U . . .
C9_7 C -0.6597(8) 0.2685(9) -0.1303(4) 0.0369(19) Uani 1 1 d . . . . .
H9A_7 H -0.744151 0.243171 -0.141053 0.055 Uiso 1 1 calc R U . . .
H9B_7 H -0.632613 0.285802 -0.083673 0.055 Uiso 1 1 calc R U . . .
H9C_7 H -0.638029 0.204824 -0.154418 0.055 Uiso 1 1 calc R U . . .
C10_7 C -0.4922(6) 0.4228(8) -0.1181(3) 0.0288(15) Uani 1 1 d . . . . .
H10A_7 H -0.455689 0.366205 -0.132671 0.043 Uiso 1 1 calc R U . . .
H10B_7 H -0.482010 0.444870 -0.070917 0.043 Uiso 1 1 calc R U . . .
H10C_7 H -0.456070 0.494152 -0.130101 0.043 Uiso 1 1 calc R U . . .
N1_15 N -0.1790(5) 0.5861(5) -0.3930(2) 0.0183(10) Uani 1 1 d . . . . .
N2_15 N -0.2314(5) 0.3975(6) -0.4495(3) 0.0230(12) Uani 1 1 d . . . . .
C1_15 C -0.2659(10) 0.5553(9) -0.4413(5) 0.051(3) Uani 1 1 d . . . . .
H1A_15 H -0.246449 0.609999 -0.466558 0.061 Uiso 1 1 calc R U . . .
H1B_15 H -0.333737 0.559781 -0.424798 0.061 Uiso 1 1 calc R U . . .
C2_15 C -0.2900(7) 0.4461(8) -0.4785(4) 0.0346(18) Uani 1 1 d . . . . .
H2A_15 H -0.373267 0.399140 -0.487031 0.041 Uiso 1 1 calc R U . . .
H2B_15 H -0.269433 0.447319 -0.520055 0.041 Uiso 1 1 calc R U . . .
C3_15 C -0.1561(6) 0.6875(6) -0.3462(3) 0.0227(13) Uani 1 1 d . . . . .
C4_15 C -0.1304(8) 0.7792(7) -0.3725(4) 0.0334(17) Uani 1 1 d . . . . .
H4A_15 H -0.072670 0.774713 -0.398319 0.050 Uiso 1 1 calc R U . . .
H4B_15 H -0.099183 0.855718 -0.337568 0.050 Uiso 1 1 calc R U . . .
H4C_15 H -0.200983 0.772271 -0.400353 0.050 Uiso 1 1 calc R U . . .
C5_15 C -0.0594(6) 0.7105(6) -0.2996(3) 0.0258(13) Uani 1 1 d . . . . .
H5A_15 H -0.076274 0.647997 -0.279129 0.039 Uiso 1 1 calc R U . . .
H5B_15 H -0.039472 0.787772 -0.266696 0.039 Uiso 1 1 calc R U . . .
H5C_15 H 0.005883 0.711878 -0.320089 0.039 Uiso 1 1 calc R U . . .
C6_15 C -0.2500(8) 0.6818(8) -0.3156(4) 0.0336(18) Uani 1 1 d . . . . .
H6A_15 H -0.316369 0.676367 -0.346316 0.050 Uiso 1 1 calc R U . . .
H6B_15 H -0.226821 0.753599 -0.278016 0.050 Uiso 1 1 calc R U . . .
H6C_15 H -0.271620 0.611477 -0.301234 0.050 Uiso 1 1 calc R U . . .
C7_15 C -0.2646(6) 0.2810(7) -0.4714(3) 0.0277(14) Uani 1 1 d . . . . .
C8_15 C -0.3714(7) 0.2250(8) -0.4589(4) 0.0357(18) Uani 1 1 d . . . . .
H8A_15 H -0.366726 0.252755 -0.412259 0.054 Uiso 1 1 calc R U . . .
H8B_15 H -0.392347 0.138663 -0.473588 0.054 Uiso 1 1 calc R U . . .
H8C_15 H -0.430375 0.243949 -0.482128 0.054 Uiso 1 1 calc R U . . .
C9_15 C -0.2708(9) 0.2444(9) -0.5378(4) 0.048(3) Uani 1 1 d . . . . .
H9A_15 H -0.330691 0.263039 -0.560391 0.072 Uiso 1 1 calc R U . . .
H9B_15 H -0.290393 0.158332 -0.553360 0.072 Uiso 1 1 calc R U . . .
H9C_15 H -0.195772 0.285933 -0.546260 0.072 Uiso 1 1 calc R U . . .
C10_15 C -0.1853(7) 0.2451(7) -0.4420(4) 0.0337(17) Uani 1 1 d . . . . .
H10A_15 H -0.110845 0.277536 -0.453544 0.051 Uiso 1 1 calc R U . . .
H10B_15 H -0.214019 0.157990 -0.456862 0.051 Uiso 1 1 calc R U . . .
H10C_15 H -0.174840 0.274414 -0.394871 0.051 Uiso 1 1 calc R U . . .
N1_14 N 0.3772(4) 0.1863(5) 0.2746(3) 0.0180(9) Uani 1 1 d . . . . .
C11_14 C 0.4131(6) 0.0987(6) 0.2725(4) 0.0285(15) Uani 1 1 d . . . . .
H11A_14 H 0.344984 0.025201 0.263466 0.034 Uiso 1 1 calc R U . . .
H11B_14 H 0.459369 0.114963 0.315519 0.034 Uiso 1 1 calc R U . . .
C12_14 C 0.4768(8) 0.0793(8) 0.2284(5) 0.042(2) Uani 1 1 d . . . . .
H12A_14 H 0.428682 0.053167 0.184624 0.062 Uiso 1 1 calc R U . . .
H12B_14 H 0.504492 0.017531 0.233606 0.062 Uiso 1 1 calc R U . . .
H12C_14 H 0.543184 0.153121 0.235192 0.062 Uiso 1 1 calc R U . . .
C13_14 C 0.4560(6) 0.2884(7) 0.2772(5) 0.039(2) Uani 1 1 d . . . . .
H13A_14 H 0.419672 0.346413 0.279210 0.046 Uiso 1 1 calc R U . . .
H13B_14 H 0.484029 0.277525 0.237092 0.046 Uiso 1 1 calc R U . . .
C14_14 C 0.5495(7) 0.3341(9) 0.3292(5) 0.054(3) Uani 1 1 d . . . . .
H14A_14 H 0.604181 0.410045 0.328115 0.081 Uiso 1 1 calc R U . . .
H14B_14 H 0.588107 0.277925 0.326858 0.081 Uiso 1 1 calc R U . . .
H14C_14 H 0.522681 0.346978 0.369599 0.081 Uiso 1 1 calc R U . . .
N1_1 N -0.1427(4) 0.3330(5) 0.2276(3) 0.0220(11) Uani 1 1 d . . . B 1
N2_1 N -0.0747(5) 0.4627(6) 0.3274(3) 0.0233(11) Uani 1 1 d . . . B 1
C1_1 C -0.2238(6) 0.3250(7) 0.2614(4) 0.0294(16) Uani 1 1 d . . . B 1
H1A_1 H -0.276803 0.241903 0.250821 0.035 Uiso 1 1 calc R U . B 1
H1B_1 H -0.268613 0.371521 0.252275 0.035 Uiso 1 1 calc R U . B 1
C2_1 C -0.1662(6) 0.3691(8) 0.3243(4) 0.0315(16) Uani 1 1 d . . . B 1
H2A_1 H -0.214677 0.392514 0.352477 0.038 Uiso 1 1 calc R U . B 1
H2B_1 H -0.142689 0.310077 0.337196 0.038 Uiso 1 1 calc R U . B 1
C3_1 C -0.1792(6) 0.2894(6) 0.1625(3) 0.0259(14) Uani 1 1 d . . . B 1
C4_1 C -0.2547(8) 0.1713(8) 0.1461(5) 0.043(2) Uani 1 1 d . . . B 1
H4A_1 H -0.221177 0.130717 0.170494 0.064 Uiso 1 1 calc R U . B 1
H4B_1 H -0.267133 0.131929 0.099529 0.064 Uiso 1 1 calc R U . B 1
H4C_1 H -0.328915 0.168111 0.156665 0.064 Uiso 1 1 calc R U . B 1
C5_1 C -0.0850(7) 0.2920(8) 0.1340(3) 0.0334(18) Uani 1 1 d . . . B 1
H5A_1 H -0.026033 0.373280 0.149312 0.050 Uiso 1 1 calc R U . B 1
H5B_1 H -0.111189 0.266294 0.086781 0.050 Uiso 1 1 calc R U . B 1
H5C_1 H -0.051693 0.238383 0.146122 0.050 Uiso 1 1 calc R U . B 1
C6_1 C -0.2368(7) 0.3496(7) 0.1377(4) 0.0332(18) Uani 1 1 d . . . B 1
H6A_1 H -0.297002 0.356005 0.161194 0.050 Uiso 1 1 calc R U . B 1
H6B_1 H -0.272607 0.306332 0.091645 0.050 Uiso 1 1 calc R U . B 1
H6C_1 H -0.181785 0.429538 0.142554 0.050 Uiso 1 1 calc R U . B 1
C7_1 C -0.0038(6) 0.5265(7) 0.3861(3) 0.0276(14) Uani 1 1 d . . . B 1
C8_1 C -0.0675(7) 0.5702(10) 0.4264(4) 0.043(2) Uani 1 1 d . . . B 1
H8A_1 H -0.105220 0.612542 0.405765 0.064 Uiso 1 1 calc R U . B 1
H8B_1 H -0.015439 0.625057 0.467934 0.064 Uiso 1 1 calc R U . B 1
H8C_1 H -0.126525 0.503872 0.433964 0.064 Uiso 1 1 calc R U . B 1
C9_1 C 0.0404(7) 0.4561(8) 0.4118(4) 0.0354(18) Uani 1 1 d . . . B 1
H9A_1 H -0.023616 0.388244 0.414619 0.053 Uiso 1 1 calc R U . B 1
H9B_1 H 0.089747 0.503403 0.455124 0.053 Uiso 1 1 calc R U . B 1
H9C_1 H 0.086359 0.427180 0.383604 0.053 Uiso 1 1 calc R U . B 1
C10_1 C 0.0867(7) 0.6208(7) 0.3819(4) 0.0319(17) Uani 1 1 d . . . B 1
H10A_1 H 0.136597 0.590977 0.357325 0.048 Uiso 1 1 calc R U . B 1
H10B_1 H 0.131906 0.672396 0.425530 0.048 Uiso 1 1 calc R U . B 1
H10C_1 H 0.056316 0.666329 0.359702 0.048 Uiso 1 1 calc R U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N2 2.326(6) . ?
Ce1 N3 2.388(5) . ?
Ce1 N4 2.398(5) . ?
Ce1 N9 2.295(6) . ?
Cs1 N3 3.069(6) . ?
Cs1 N4 3.052(6) . ?
Cs1 O1_19 3.156(8) . ?
Cs1 N1_1 3.327(6) . ?
P1 N9 1.541(6) . ?
P1 N1_26 1.690(6) . ?
P1 N1_3 1.725(6) . ?
P1 N2_3 1.700(6) . ?
P2 N2 1.544(6) . ?
P2 N1_24 1.686(7) . ?
P2 N1_4 1.709(7) . ?
P2 N2_4 1.717(6) . ?
P3 N3 1.534(6) . ?
P3 N1_23 1.684(6) . ?
P3 N1_1 1.732(6) . ?
P3 N2_1 1.727(6) . ?
P4 N4 1.532(6) . ?
P4 N1_2 1.734(6) . ?
P4 N2_2 1.701(5) . ?
P4 N1_14 1.682(6) . ?
Ce2 N5 2.316(6) . ?
Ce2 N6 2.348(5) . ?
Ce2 N7 2.364(5) . ?
Ce2 N8 2.358(5) . ?
Cs2 N7 3.066(6) . ?
Cs2 N8 3.080(6) . ?
Cs2 O2 3.135(9) . ?
Cs2 N2_5 3.323(6) . ?
P5 N5 1.541(6) . ?
P5 N1_20 1.690(6) . ?
P5 N1_6 1.720(5) . ?
P5 N2_6 1.699(6) . ?
P6 N6 1.536(6) . ?
P6 N1_21 1.685(6) . ?
P6 N1_15 1.710(6) . ?
P6 N2_15 1.703(6) . ?
P7 N7 1.538(5) . ?
P7 N1_22 1.687(6) . ?
P7 N1_7 1.695(5) . ?
P7 N2_7 1.749(6) . ?
P8 N8 1.530(6) . ?
P8 N1_25 1.699(6) . ?
P8 N1_5 1.719(6) . ?
P8 N2_5 1.733(6) . ?
O2 C5 1.422(3) . ?
O2 C7 1.420(3) . ?
C5 H5A 1.0830 . ?
C5 H5B 1.0830 . ?
C5 C6 1.520(3) . ?
C6 H6A 1.0831 . ?
C6 H6B 1.0831 . ?
C6 H6C 1.0831 . ?
C7 H7A 1.0830 . ?
C7 H7B 1.0830 . ?
C7 C8 1.519(3) . ?
C8 H8A 1.0831 . ?
C8 H8B 1.0831 . ?
C8 H8C 1.0831 . ?
O1_18 C2_18 1.396(13) . ?
O1_18 C3_18 1.455(14) . ?
C1_18 H1A_18 1.0831 . ?
C1_18 H1B_18 1.0831 . ?
C1_18 H1C_18 1.0831 . ?
C1_18 C2_18 1.524(3) . ?
C2_18 H2A_18 1.0830 . ?
C2_18 H2B_18 1.0830 . ?
C3_18 H3A_18 1.0830 . ?
C3_18 H3B_18 1.0830 . ?
C3_18 C4_18 1.524(3) . ?
C4_18 H4A_18 1.0831 . ?
C4_18 H4B_18 1.0831 . ?
C4_18 H4C_18 1.0831 . ?
O1_19 C2_19 1.449(7) . ?
O1_19 C3_19 1.450(7) . ?
C1_19 H1A_19 1.0831 . ?
C1_19 H1B_19 1.0831 . ?
C1_19 H1C_19 1.0831 . ?
C1_19 C2_19 1.526(3) . ?
C2_19 H2A_19 1.0830 . ?
C2_19 H2B_19 1.0830 . ?
C3_19 H3A_19 1.0830 . ?
C3_19 H3B_19 1.0830 . ?
C3_19 C4_19 1.525(3) . ?
C4_19 H4A_19 1.0831 . ?
C4_19 H4B_19 1.0831 . ?
C4_19 H4C_19 1.0831 . ?
O1_27 C2_27 1.402(16) . ?
O1_27 C3_27 1.434(15) . ?
C1_27 H1A_27 1.0831 . ?
C1_27 H1B_27 1.0831 . ?
C1_27 H1C_27 1.0831 . ?
C1_27 C2_27 1.526(17) . ?
C2_27 H2A_27 0.9900 . ?
C2_27 H2B_27 0.9900 . ?
C3_27 H3A_27 1.0830 . ?
C3_27 H3B_27 1.0830 . ?
C3_27 C4_27 1.536(18) . ?
C4_27 H4A_27 1.0831 . ?
C4_27 H4B_27 1.0831 . ?
C4_27 H4C_27 1.0831 . ?
N1_20 C11_20 1.450(8) . ?
N1_20 C13_20 1.459(8) . ?
C11_20 H11A_20 1.0830 . ?
C11_20 H11B_20 1.0830 . ?
C11_20 C12_20 1.522(10) . ?
C12_20 H12A_20 1.0831 . ?
C12_20 H12B_20 1.0831 . ?
C12_20 H12C_20 1.0831 . ?
C13_20 H13A_20 1.0830 . ?
C13_20 H13B_20 1.0830 . ?
C13_20 C14_20 1.522(10) . ?
C14_20 H14A_20 1.0831 . ?
C14_20 H14B_20 1.0831 . ?
C14_20 H14C_20 1.0831 . ?
N1_21 C11_21 1.444(8) . ?
N1_21 C13_21 1.467(8) . ?
C11_21 H11A_21 1.0830 . ?
C11_21 H11B_21 1.0830 . ?
C11_21 C12_21 1.533(10) . ?
C12_21 H12A_21 1.0831 . ?
C12_21 H12B_21 1.0831 . ?
C12_21 H12C_21 1.0831 . ?
C13_21 H13A_21 1.0830 . ?
C13_21 H13B_21 1.0830 . ?
C13_21 C14_21 1.527(10) . ?
C14_21 H14A_21 1.0831 . ?
C14_21 H14B_21 1.0831 . ?
C14_21 H14C_21 1.0831 . ?
N1_22 C11_22 1.455(9) . ?
N1_22 C13_22 1.462(8) . ?
C11_22 H11A_22 1.0830 . ?
C11_22 H11B_22 1.0830 . ?
C11_22 C12_22 1.536(10) . ?
C12_22 H12A_22 1.0831 . ?
C12_22 H12B_22 1.0831 . ?
C12_22 H12C_22 1.0831 . ?
C13_22 H13A_22 1.0830 . ?
C13_22 H13B_22 1.0830 . ?
C13_22 C14_22 1.517(10) . ?
C14_22 H14A_22 1.0831 . ?
C14_22 H14B_22 1.0831 . ?
C14_22 H14C_22 1.0831 . ?
N1_23 C11_23 1.470(9) . ?
N1_23 C13_23 1.462(8) . ?
C11_23 H11A_23 1.0830 . ?
C11_23 H11B_23 1.0830 . ?
C11_23 C12_23 1.522(9) . ?
C12_23 H12A_23 1.0831 . ?
C12_23 H12B_23 1.0831 . ?
C12_23 H12C_23 1.0831 . ?
C13_23 H13A_23 1.0830 . ?
C13_23 H13B_23 1.0830 . ?
C13_23 C14_23 1.511(10) . ?
C14_23 H14A_23 1.0831 . ?
C14_23 H14B_23 1.0831 . ?
C14_23 H14C_23 1.0831 . ?
N1_24 C11_24 1.452(10) . ?
N1_24 C13_24 1.469(9) . ?
C11_24 H11A_24 1.0830 . ?
C11_24 H11B_24 1.0830 . ?
C11_24 C12_24 1.524(12) . ?
C12_24 H12A_24 1.0831 . ?
C12_24 H12B_24 1.0831 . ?
C12_24 H12C_24 1.0831 . ?
C13_24 H13A_24 1.0830 . ?
C13_24 H13B_24 1.0830 . ?
C13_24 C14_24 1.530(11) . ?
C14_24 H14A_24 1.0831 . ?
C14_24 H14B_24 1.0831 . ?
C14_24 H14C_24 1.0831 . ?
N1_25 C11_25 1.466(8) . ?
N1_25 C13_25 1.459(9) . ?
C11_25 H11A_25 1.0830 . ?
C11_25 H11B_25 1.0830 . ?
C11_25 C12_25 1.524(10) . ?
C12_25 H12A_25 1.0831 . ?
C12_25 H12B_25 1.0831 . ?
C12_25 H12C_25 1.0831 . ?
C13_25 H13A_25 1.0830 . ?
C13_25 H13B_25 1.0830 . ?
C13_25 C14_25 1.534(10) . ?
C14_25 H14A_25 1.0831 . ?
C14_25 H14B_25 1.0831 . ?
C14_25 H14C_25 1.0831 . ?
N1_26 C11_26 1.465(5) . ?
N1_26 C13_26 1.465(6) . ?
C11_26 H11A_26 1.0830 . ?
C11_26 H11B_26 1.0830 . ?
C11_26 C12_26 1.504(10) . ?
C12_26 H12A_26 1.0831 . ?
C12_26 H12B_26 1.0831 . ?
C12_26 H12C_26 1.0831 . ?
C13_26 H13A_26 1.0830 . ?
C13_26 H13B_26 1.0830 . ?
C13_26 C14_26 1.493(12) . ?
C14_26 H14A_26 1.0831 . ?
C14_26 H14B_26 1.0831 . ?
C14_26 H14C_26 1.0831 . ?
N1_2 C1_2 1.450(9) . ?
N1_2 C3_2 1.481(9) . ?
N2_2 C2_2 1.467(9) . ?
N2_2 C7_2 1.477(9) . ?
C1_2 H1A_2 1.0830 . ?
C1_2 H1B_2 1.0830 . ?
C1_2 C2_2 1.519(11) . ?
C2_2 H2A_2 1.0830 . ?
C2_2 H2B_2 1.0830 . ?
C3_2 C4_2 1.528(11) . ?
C3_2 C5_2 1.556(11) . ?
C3_2 C6_2 1.524(11) . ?
C4_2 H4A_2 1.0831 . ?
C4_2 H4B_2 1.0831 . ?
C4_2 H4C_2 1.0831 . ?
C5_2 H5A_2 1.0831 . ?
C5_2 H5B_2 1.0831 . ?
C5_2 H5C_2 1.0831 . ?
C6_2 H6A_2 1.0831 . ?
C6_2 H6B_2 1.0831 . ?
C6_2 H6C_2 1.0831 . ?
C7_2 C8_2 1.534(11) . ?
C7_2 C9_2 1.538(10) . ?
C7_2 C10_2 1.525(12) . ?
C8_2 H8A_2 1.0831 . ?
C8_2 H8B_2 1.0831 . ?
C8_2 H8C_2 1.0831 . ?
C9_2 H9A_2 1.0831 . ?
C9_2 H9B_2 1.0831 . ?
C9_2 H9C_2 1.0831 . ?
C10_2 H10A_2 1.0831 . ?
C10_2 H10B_2 1.0831 . ?
C10_2 H10C_2 1.0831 . ?
N1_3 C1_3 1.455(9) . ?
N1_3 C3_3 1.475(9) . ?
N2_3 C2_3 1.460(12) . ?
N2_3 C7_3 1.476(9) . ?
C1_3 H1A_3 1.0830 . ?
C1_3 H1B_3 1.0830 . ?
C1_3 C2_3 1.525(12) . ?
C2_3 H2A_3 1.0830 . ?
C2_3 H2B_3 1.0830 . ?
C3_3 C4_3 1.525(10) . ?
C3_3 C5_3 1.547(11) . ?
C3_3 C6_3 1.523(11) . ?
C4_3 H4A_3 1.0831 . ?
C4_3 H4B_3 1.0831 . ?
C4_3 H4C_3 1.0831 . ?
C5_3 H5A_3 1.0831 . ?
C5_3 H5B_3 1.0831 . ?
C5_3 H5C_3 1.0831 . ?
C6_3 H6A_3 1.0831 . ?
C6_3 H6B_3 1.0831 . ?
C6_3 H6C_3 1.0831 . ?
C7_3 C8_3 1.542(11) . ?
C7_3 C9_3 1.535(12) . ?
C7_3 C10_3 1.528(15) . ?
C8_3 H8A_3 1.0831 . ?
C8_3 H8B_3 1.0831 . ?
C8_3 H8C_3 1.0831 . ?
C9_3 H9A_3 1.0831 . ?
C9_3 H9B_3 1.0831 . ?
C9_3 H9C_3 1.0831 . ?
C10_3 H10A_3 1.0831 . ?
C10_3 H10B_3 1.0831 . ?
C10_3 H10C_3 1.0831 . ?
N1_4 C1_4 1.420(11) . ?
N1_4 C3_4 1.473(10) . ?
N2_4 C2_4 1.445(12) . ?
N2_4 C7_4 1.465(9) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.448(13) . ?
C2_4 H2A_4 1.0830 . ?
C2_4 H2B_4 1.0830 . ?
C3_4 C4_4 1.521(11) . ?
C3_4 C5_4 1.552(11) . ?
C3_4 C6_4 1.532(13) . ?
C4_4 H4A_4 1.0831 . ?
C4_4 H4B_4 1.0831 . ?
C4_4 H4C_4 1.0831 . ?
C5_4 H5A_4 1.0831 . ?
C5_4 H5B_4 1.0831 . ?
C5_4 H5C_4 1.0831 . ?
C6_4 H6A_4 1.0831 . ?
C6_4 H6B_4 1.0831 . ?
C6_4 H6C_4 1.0831 . ?
C7_4 C8_4 1.530(11) . ?
C7_4 C9_4 1.540(11) . ?
C7_4 C10_4 1.531(12) . ?
C8_4 H8A_4 1.0831 . ?
C8_4 H8B_4 1.0831 . ?
C8_4 H8C_4 1.0831 . ?
C9_4 H9A_4 1.0831 . ?
C9_4 H9B_4 1.0831 . ?
C9_4 H9C_4 1.0831 . ?
C10_4 H10A_4 1.0831 . ?
C10_4 H10B_4 1.0831 . ?
C10_4 H10C_4 1.0831 . ?
N1_5 C1_5 1.452(9) . ?
N1_5 C3_5 1.479(9) . ?
N2_5 C2_5 1.463(10) . ?
N2_5 C7_5 1.489(9) . ?
C1_5 H1A_5 1.0830 . ?
C1_5 H1B_5 1.0830 . ?
C1_5 C2_5 1.523(11) . ?
C2_5 H2A_5 1.0830 . ?
C2_5 H2B_5 1.0830 . ?
C3_5 C4_5 1.526(12) . ?
C3_5 C5_5 1.521(14) . ?
C3_5 C6_5 1.535(11) . ?
C4_5 H4A_5 1.0831 . ?
C4_5 H4B_5 1.0831 . ?
C4_5 H4C_5 1.0831 . ?
C5_5 H5A_5 1.0831 . ?
C5_5 H5B_5 1.0831 . ?
C5_5 H5C_5 1.0831 . ?
C6_5 H6A_5 1.0831 . ?
C6_5 H6B_5 1.0831 . ?
C6_5 H6C_5 1.0831 . ?
C7_5 C8_5 1.548(11) . ?
C7_5 C9_5 1.524(12) . ?
C7_5 C10_5 1.536(12) . ?
C8_5 H8A_5 1.0831 . ?
C8_5 H8B_5 1.0831 . ?
C8_5 H8C_5 1.0831 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 1.0831 . ?
C10_5 H10B_5 1.0831 . ?
C10_5 H10C_5 1.0831 . ?
N1_6 C1_6 1.461(9) . ?
N1_6 C3_6 1.481(9) . ?
N2_6 C2_6 1.447(8) . ?
N2_6 C7_6 1.484(9) . ?
C1_6 H1A_6 1.0830 . ?
C1_6 H1B_6 1.0830 . ?
C1_6 C2_6 1.524(11) . ?
C2_6 H2A_6 1.0830 . ?
C2_6 H2B_6 1.0830 . ?
C3_6 C4_6 1.545(10) . ?
C3_6 C5_6 1.532(11) . ?
C3_6 C6_6 1.533(10) . ?
C4_6 H4A_6 1.0831 . ?
C4_6 H4B_6 1.0831 . ?
C4_6 H4C_6 1.0831 . ?
C5_6 H5A_6 1.0831 . ?
C5_6 H5B_6 1.0831 . ?
C5_6 H5C_6 1.0831 . ?
C6_6 H6A_6 1.0831 . ?
C6_6 H6B_6 1.0831 . ?
C6_6 H6C_6 1.0831 . ?
C7_6 C8_6 1.526(11) . ?
C7_6 C9_6 1.532(9) . ?
C7_6 C10_6 1.542(9) . ?
C8_6 H8A_6 1.0831 . ?
C8_6 H8B_6 1.0831 . ?
C8_6 H8C_6 1.0831 . ?
C9_6 H9A_6 1.0831 . ?
C9_6 H9B_6 1.0831 . ?
C9_6 H9C_6 1.0831 . ?
C10_6 H10A_6 1.0831 . ?
C10_6 H10B_6 1.0831 . ?
C10_6 H10C_6 1.0831 . ?
N1_7 C1_7 1.462(9) . ?
N1_7 C3_7 1.492(9) . ?
N2_7 C2_7 1.455(8) . ?
N2_7 C7_7 1.488(9) . ?
C1_7 H1A_7 1.0830 . ?
C1_7 H1B_7 1.0830 . ?
C1_7 C2_7 1.517(10) . ?
C2_7 H2A_7 1.0830 . ?
C2_7 H2B_7 1.0830 . ?
C3_7 C4_7 1.551(13) . ?
C3_7 C5_7 1.532(11) . ?
C3_7 C6_7 1.540(11) . ?
C4_7 H4A_7 1.0831 . ?
C4_7 H4B_7 1.0831 . ?
C4_7 H4C_7 1.0831 . ?
C5_7 H5A_7 1.0831 . ?
C5_7 H5B_7 1.0831 . ?
C5_7 H5C_7 1.0831 . ?
C6_7 H6A_7 1.0831 . ?
C6_7 H6B_7 1.0831 . ?
C6_7 H6C_7 1.0831 . ?
C7_7 C8_7 1.532(10) . ?
C7_7 C9_7 1.547(12) . ?
C7_7 C10_7 1.520(10) . ?
C8_7 H8A_7 1.0831 . ?
C8_7 H8B_7 1.0831 . ?
C8_7 H8C_7 1.0831 . ?
C9_7 H9A_7 1.0831 . ?
C9_7 H9B_7 1.0831 . ?
C9_7 H9C_7 1.0831 . ?
C10_7 H10A_7 1.0831 . ?
C10_7 H10B_7 1.0831 . ?
C10_7 H10C_7 1.0831 . ?
N1_15 C1_15 1.437(10) . ?
N1_15 C3_15 1.470(9) . ?
N2_15 C2_15 1.449(10) . ?
N2_15 C7_15 1.455(11) . ?
C1_15 H1A_15 1.0830 . ?
C1_15 H1B_15 1.0830 . ?
C1_15 C2_15 1.453(13) . ?
C2_15 H2A_15 1.0830 . ?
C2_15 H2B_15 1.0830 . ?
C3_15 C4_15 1.529(11) . ?
C3_15 C5_15 1.531(10) . ?
C3_15 C6_15 1.568(11) . ?
C4_15 H4A_15 1.0831 . ?
C4_15 H4B_15 1.0831 . ?
C4_15 H4C_15 1.0831 . ?
C5_15 H5A_15 1.0831 . ?
C5_15 H5B_15 1.0831 . ?
C5_15 H5C_15 1.0831 . ?
C6_15 H6A_15 1.0831 . ?
C6_15 H6B_15 1.0831 . ?
C6_15 H6C_15 1.0831 . ?
C7_15 C8_15 1.535(13) . ?
C7_15 C9_15 1.538(12) . ?
C7_15 C10_15 1.532(12) . ?
C8_15 H8A_15 1.0831 . ?
C8_15 H8B_15 1.0831 . ?
C8_15 H8C_15 1.0831 . ?
C9_15 H9A_15 1.0831 . ?
C9_15 H9B_15 1.0831 . ?
C9_15 H9C_15 1.0831 . ?
C10_15 H10A_15 1.0831 . ?
C10_15 H10B_15 1.0831 . ?
C10_15 H10C_15 1.0831 . ?
N1_14 C11_14 1.458(8) . ?
N1_14 C13_14 1.454(10) . ?
C11_14 H11A_14 1.0830 . ?
C11_14 H11B_14 1.0830 . ?
C11_14 C12_14 1.496(13) . ?
C12_14 H12A_14 1.0831 . ?
C12_14 H12B_14 1.0831 . ?
C12_14 H12C_14 1.0831 . ?
C13_14 H13A_14 1.0830 . ?
C13_14 H13B_14 1.0830 . ?
C13_14 C14_14 1.523(14) . ?
C14_14 H14A_14 1.0831 . ?
C14_14 H14B_14 1.0831 . ?
C14_14 H14C_14 1.0831 . ?
N1_1 C1_1 1.465(10) . ?
N1_1 C3_1 1.489(9) . ?
N2_1 C2_1 1.459(10) . ?
N2_1 C7_1 1.484(9) . ?
C1_1 H1A_1 1.0830 . ?
C1_1 H1B_1 1.0830 . ?
C1_1 C2_1 1.493(11) . ?
C2_1 H2A_1 1.0830 . ?
C2_1 H2B_1 1.0830 . ?
C3_1 C4_1 1.536(13) . ?
C3_1 C5_1 1.548(12) . ?
C3_1 C6_1 1.519(11) . ?
C4_1 H4A_1 1.0831 . ?
C4_1 H4B_1 1.0831 . ?
C4_1 H4C_1 1.0831 . ?
C5_1 H5A_1 1.0831 . ?
C5_1 H5B_1 1.0831 . ?
C5_1 H5C_1 1.0831 . ?
C6_1 H6A_1 1.0831 . ?
C6_1 H6B_1 1.0831 . ?
C6_1 H6C_1 1.0831 . ?
C7_1 C8_1 1.541(11) . ?
C7_1 C9_1 1.535(11) . ?
C7_1 C10_1 1.520(13) . ?
C8_1 H8A_1 1.0831 . ?
C8_1 H8B_1 1.0831 . ?
C8_1 H8C_1 1.0831 . ?
C9_1 H9A_1 1.0831 . ?
C9_1 H9B_1 1.0831 . ?
C9_1 H9C_1 1.0831 . ?
C10_1 H10A_1 1.0831 . ?
C10_1 H10B_1 1.0831 . ?
C10_1 H10C_1 1.0831 . ?

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
N2 Ce1 N3 109.2(2) . . ?
N2 Ce1 N4 116.1(2) . . ?
N3 Ce1 N4 97.10(19) . . ?
N9 Ce1 N2 106.8(2) . . ?
N9 Ce1 N3 116.6(2) . . ?
N9 Ce1 N4 111.2(2) . . ?
N3 Cs1 O1_19 144.2(2) . . ?
N3 Cs1 N1_1 51.12(14) . . ?
N4 Cs1 N3 71.76(13) . . ?
N4 Cs1 O1_19 142.4(2) . . ?
N4 Cs1 N1_1 121.82(14) . . ?
O1_19 Cs1 N1_1 95.8(2) . . ?
N9 P1 N1_26 113.7(3) . . ?
N9 P1 N1_3 122.3(3) . . ?
N9 P1 N2_3 119.1(3) . . ?
N1_26 P1 N1_3 102.2(3) . . ?
N1_26 P1 N2_3 105.3(3) . . ?
N2_3 P1 N1_3 90.6(3) . . ?
N2 P2 N1_24 114.2(4) . . ?
N2 P2 N1_4 120.5(4) . . ?
N2 P2 N2_4 120.6(3) . . ?
N1_24 P2 N1_4 104.4(4) . . ?
N1_24 P2 N2_4 102.7(3) . . ?
N1_4 P2 N2_4 90.7(3) . . ?
N3 P3 N1_23 113.9(3) . . ?
N3 P3 N1_1 115.9(3) . . ?
N3 P3 N2_1 121.5(3) . . ?
N1_23 P3 N1_1 109.8(3) . . ?
N1_23 P3 N2_1 102.3(3) . . ?
N2_1 P3 N1_1 90.6(3) . . ?
N4 P4 N1_2 121.9(3) . . ?
N4 P4 N2_2 117.6(3) . . ?
N4 P4 N1_14 112.8(3) . . ?
N2_2 P4 N1_2 90.8(3) . . ?
N1_14 P4 N1_2 103.5(3) . . ?
N1_14 P4 N2_2 107.3(3) . . ?
P2 N2 Ce1 173.1(4) . . ?
Ce1 N3 Cs1 95.36(18) . . ?
P3 N3 Ce1 166.0(4) . . ?
P3 N3 Cs1 98.2(3) . . ?
Ce1 N4 Cs1 95.58(18) . . ?
P4 N4 Ce1 161.1(4) . . ?
P4 N4 Cs1 101.9(3) . . ?
P1 N9 Ce1 168.4(4) . . ?
N5 Ce2 N6 110.8(2) . . ?
N5 Ce2 N7 112.6(2) . . ?
N5 Ce2 N8 113.7(2) . . ?
N6 Ce2 N7 113.60(19) . . ?
N6 Ce2 N8 110.6(2) . . ?
N8 Ce2 N7 94.77(19) . . ?
N7 Cs2 N8 68.85(13) . . ?
N7 Cs2 O2 146.8(3) . . ?
N7 Cs2 N2_5 118.13(15) . . ?
N8 Cs2 O2 141.0(3) . . ?
N8 Cs2 N2_5 50.98(14) . . ?
O2 Cs2 N2_5 94.8(3) . . ?
N5 P5 N1_20 112.6(3) . . ?
N5 P5 N1_6 120.4(3) . . ?
N5 P5 N2_6 120.7(3) . . ?
N1_20 P5 N1_6 104.1(3) . . ?
N1_20 P5 N2_6 104.3(3) . . ?
N2_6 P5 N1_6 91.7(3) . . ?
N6 P6 N1_21 113.5(3) . . ?
N6 P6 N1_15 120.8(3) . . ?
N6 P6 N2_15 121.0(4) . . ?
N1_21 P6 N1_15 104.1(3) . . ?
N1_21 P6 N2_15 103.0(3) . . ?
N2_15 P6 N1_15 90.8(3) . . ?
N7 P7 N1_22 113.7(3) . . ?
N7 P7 N1_7 120.8(3) . . ?
N7 P7 N2_7 116.1(3) . . ?
N1_22 P7 N1_7 103.6(3) . . ?
N1_22 P7 N2_7 108.8(3) . . ?
N1_7 P7 N2_7 91.1(3) . . ?
N8 P8 N1_25 113.4(3) . . ?
N8 P8 N1_5 121.9(3) . . ?
N8 P8 N2_5 115.6(3) . . ?
N1_25 P8 N1_5 103.6(3) . . ?
N1_25 P8 N2_5 108.5(3) . . ?
N1_5 P8 N2_5 91.2(3) . . ?
P5 N5 Ce2 172.4(4) . . ?
P6 N6 Ce2 170.7(4) . . ?
Ce2 N7 Cs2 98.20(17) . . ?
P7 N7 Ce2 165.6(3) . . ?
P7 N7 Cs2 95.7(2) . . ?
Ce2 N8 Cs2 97.99(19) . . ?
P8 N8 Ce2 165.1(4) . . ?
P8 N8 Cs2 96.6(3) . . ?
C5 O2 Cs2 111.8(6) . . ?
C7 O2 Cs2 134.9(6) . . ?
C7 O2 C5 113.3(4) . . ?
Cs2 C5 H5A 67.3 . . ?
Cs2 C5 H5B 145.8 . . ?
O2 C5 Cs2 48.4(4) . . ?
O2 C5 H5A 110.0 . . ?
O2 C5 H5B 110.0 . . ?
O2 C5 C6 108.3(4) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 Cs2 102.9(9) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
O2 C7 C8 108.8(4) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2_18 O1_18 C3_18 112.7(10) . . ?
H1A_18 C1_18 H1B_18 109.5 . . ?
H1A_18 C1_18 H1C_18 109.5 . . ?
H1B_18 C1_18 H1C_18 109.5 . . ?
C2_18 C1_18 H1A_18 109.5 . . ?
C2_18 C1_18 H1B_18 109.5 . . ?
C2_18 C1_18 H1C_18 109.5 . . ?
O1_18 C2_18 C1_18 109.7(12) . . ?
O1_18 C2_18 H2A_18 109.7 . . ?
O1_18 C2_18 H2B_18 109.7 . . ?
C1_18 C2_18 H2A_18 109.7 . . ?
C1_18 C2_18 H2B_18 109.7 . . ?
H2A_18 C2_18 H2B_18 108.2 . . ?
O1_18 C3_18 H3A_18 110.1 . . ?
O1_18 C3_18 H3B_18 110.1 . . ?
O1_18 C3_18 C4_18 108.2(14) . . ?
H3A_18 C3_18 H3B_18 108.4 . . ?
C4_18 C3_18 H3A_18 110.1 . . ?
C4_18 C3_18 H3B_18 110.1 . . ?
C3_18 C4_18 H4A_18 109.5 . . ?
C3_18 C4_18 H4B_18 109.5 . . ?
C3_18 C4_18 H4C_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C2_19 O1_19 Cs1 119.8(9) . . ?
C2_19 O1_19 C3_19 110.0(8) . . ?
C3_19 O1_19 Cs1 112.7(8) . . ?
H1A_19 C1_19 H1B_19 109.5 . . ?
H1A_19 C1_19 H1C_19 109.5 . . ?
H1B_19 C1_19 H1C_19 109.5 . . ?
C2_19 C1_19 H1A_19 109.5 . . ?
C2_19 C1_19 H1B_19 109.5 . . ?
C2_19 C1_19 H1C_19 109.5 . . ?
O1_19 C2_19 C1_19 107.9(13) . . ?
O1_19 C2_19 H2A_19 110.1 . . ?
O1_19 C2_19 H2B_19 110.1 . . ?
C1_19 C2_19 H2A_19 110.1 . . ?
C1_19 C2_19 H2B_19 110.1 . . ?
H2A_19 C2_19 H2B_19 108.4 . . ?
O1_19 C3_19 H3A_19 110.3 . . ?
O1_19 C3_19 H3B_19 110.3 . . ?
O1_19 C3_19 C4_19 107.2(13) . . ?
H3A_19 C3_19 H3B_19 108.5 . . ?
C4_19 C3_19 H3A_19 110.3 . . ?
C4_19 C3_19 H3B_19 110.3 . . ?
C3_19 C4_19 H4A_19 109.5 . . ?
C3_19 C4_19 H4B_19 109.5 . . ?
C3_19 C4_19 H4C_19 109.5 . . ?
H4A_19 C4_19 H4B_19 109.5 . . ?
H4A_19 C4_19 H4C_19 109.5 . . ?
H4B_19 C4_19 H4C_19 109.5 . . ?
C2_27 O1_27 C3_27 112.5(12) . . ?
H1A_27 C1_27 H1B_27 109.5 . . ?
H1A_27 C1_27 H1C_27 109.5 . . ?
H1B_27 C1_27 H1C_27 109.5 . . ?
C2_27 C1_27 H1A_27 109.5 . . ?
C2_27 C1_27 H1B_27 109.5 . . ?
C2_27 C1_27 H1C_27 109.5 . . ?
O1_27 C2_27 C1_27 109.3(13) . . ?
O1_27 C2_27 H2A_27 109.8 . . ?
O1_27 C2_27 H2B_27 109.8 . . ?
C1_27 C2_27 H2A_27 109.8 . . ?
C1_27 C2_27 H2B_27 109.8 . . ?
H2A_27 C2_27 H2B_27 108.3 . . ?
O1_27 C3_27 H3A_27 109.9 . . ?
O1_27 C3_27 H3B_27 109.9 . . ?
O1_27 C3_27 C4_27 108.8(13) . . ?
H3A_27 C3_27 H3B_27 108.3 . . ?
C4_27 C3_27 H3A_27 109.9 . . ?
C4_27 C3_27 H3B_27 109.9 . . ?
C3_27 C4_27 H4A_27 109.5 . . ?
C3_27 C4_27 H4B_27 109.5 . . ?
C3_27 C4_27 H4C_27 109.5 . . ?
H4A_27 C4_27 H4B_27 109.5 . . ?
H4A_27 C4_27 H4C_27 109.5 . . ?
H4B_27 C4_27 H4C_27 109.5 . . ?
C11_20 N1_20 P5 121.7(4) . . ?
C11_20 N1_20 C13_20 117.4(5) . . ?
C13_20 N1_20 P5 120.6(4) . . ?
N1_20 C11_20 H11A_20 109.0 . . ?
N1_20 C11_20 H11B_20 109.0 . . ?
N1_20 C11_20 C12_20 112.9(6) . . ?
H11A_20 C11_20 H11B_20 107.8 . . ?
C12_20 C11_20 H11A_20 109.0 . . ?
C12_20 C11_20 H11B_20 109.0 . . ?
C11_20 C12_20 H12A_20 109.5 . . ?
C11_20 C12_20 H12B_20 109.5 . . ?
C11_20 C12_20 H12C_20 109.5 . . ?
H12A_20 C12_20 H12B_20 109.5 . . ?
H12A_20 C12_20 H12C_20 109.5 . . ?
H12B_20 C12_20 H12C_20 109.5 . . ?
N1_20 C13_20 H13A_20 108.6 . . ?
N1_20 C13_20 H13B_20 108.6 . . ?
N1_20 C13_20 C14_20 114.8(6) . . ?
H13A_20 C13_20 H13B_20 107.6 . . ?
C14_20 C13_20 H13A_20 108.6 . . ?
C14_20 C13_20 H13B_20 108.6 . . ?
C13_20 C14_20 H14A_20 109.5 . . ?
C13_20 C14_20 H14B_20 109.5 . . ?
C13_20 C14_20 H14C_20 109.5 . . ?
H14A_20 C14_20 H14B_20 109.5 . . ?
H14A_20 C14_20 H14C_20 109.5 . . ?
H14B_20 C14_20 H14C_20 109.5 . . ?
C11_21 N1_21 P6 120.8(5) . . ?
C11_21 N1_21 C13_21 117.1(5) . . ?
C13_21 N1_21 P6 122.0(4) . . ?
N1_21 C11_21 H11A_21 108.8 . . ?
N1_21 C11_21 H11B_21 108.8 . . ?
N1_21 C11_21 C12_21 113.6(6) . . ?
H11A_21 C11_21 H11B_21 107.7 . . ?
C12_21 C11_21 H11A_21 108.8 . . ?
C12_21 C11_21 H11B_21 108.8 . . ?
C11_21 C12_21 H12A_21 109.5 . . ?
C11_21 C12_21 H12B_21 109.5 . . ?
C11_21 C12_21 H12C_21 109.5 . . ?
H12A_21 C12_21 H12B_21 109.5 . . ?
H12A_21 C12_21 H12C_21 109.5 . . ?
H12B_21 C12_21 H12C_21 109.5 . . ?
N1_21 C13_21 H13A_21 108.6 . . ?
N1_21 C13_21 H13B_21 108.6 . . ?
N1_21 C13_21 C14_21 114.8(6) . . ?
H13A_21 C13_21 H13B_21 107.5 . . ?
C14_21 C13_21 H13A_21 108.6 . . ?
C14_21 C13_21 H13B_21 108.6 . . ?
C13_21 C14_21 H14A_21 109.5 . . ?
C13_21 C14_21 H14B_21 109.5 . . ?
C13_21 C14_21 H14C_21 109.5 . . ?
H14A_21 C14_21 H14B_21 109.5 . . ?
H14A_21 C14_21 H14C_21 109.5 . . ?
H14B_21 C14_21 H14C_21 109.5 . . ?
C11_22 N1_22 P7 121.8(4) . . ?
C11_22 N1_22 C13_22 116.1(6) . . ?
C13_22 N1_22 P7 122.1(5) . . ?
N1_22 C11_22 H11A_22 109.1 . . ?
N1_22 C11_22 H11B_22 109.1 . . ?
N1_22 C11_22 C12_22 112.5(7) . . ?
H11A_22 C11_22 H11B_22 107.8 . . ?
C12_22 C11_22 H11A_22 109.1 . . ?
C12_22 C11_22 H11B_22 109.1 . . ?
C11_22 C12_22 H12A_22 109.5 . . ?
C11_22 C12_22 H12B_22 109.5 . . ?
C11_22 C12_22 H12C_22 109.5 . . ?
H12A_22 C12_22 H12B_22 109.5 . . ?
H12A_22 C12_22 H12C_22 109.5 . . ?
H12B_22 C12_22 H12C_22 109.5 . . ?
N1_22 C13_22 H13A_22 108.6 . . ?
N1_22 C13_22 H13B_22 108.6 . . ?
N1_22 C13_22 C14_22 114.6(7) . . ?
H13A_22 C13_22 H13B_22 107.6 . . ?
C14_22 C13_22 H13A_22 108.6 . . ?
C14_22 C13_22 H13B_22 108.6 . . ?
C13_22 C14_22 H14A_22 109.5 . . ?
C13_22 C14_22 H14B_22 109.5 . . ?
C13_22 C14_22 H14C_22 109.5 . . ?
H14A_22 C14_22 H14B_22 109.5 . . ?
H14A_22 C14_22 H14C_22 109.5 . . ?
H14B_22 C14_22 H14C_22 109.5 . . ?
C11_23 N1_23 P3 121.4(4) . . ?
C13_23 N1_23 P3 122.1(5) . . ?
C13_23 N1_23 C11_23 116.5(6) . . ?
N1_23 C11_23 H11A_23 108.8 . . ?
N1_23 C11_23 H11B_23 108.8 . . ?
N1_23 C11_23 C12_23 114.0(6) . . ?
H11A_23 C11_23 H11B_23 107.6 . . ?
C12_23 C11_23 H11A_23 108.8 . . ?
C12_23 C11_23 H11B_23 108.8 . . ?
C11_23 C12_23 H12A_23 109.5 . . ?
C11_23 C12_23 H12B_23 109.5 . . ?
C11_23 C12_23 H12C_23 109.5 . . ?
H12A_23 C12_23 H12B_23 109.5 . . ?
H12A_23 C12_23 H12C_23 109.5 . . ?
H12B_23 C12_23 H12C_23 109.5 . . ?
N1_23 C13_23 H13A_23 108.3 . . ?
N1_23 C13_23 H13B_23 108.3 . . ?
N1_23 C13_23 C14_23 116.1(7) . . ?
H13A_23 C13_23 H13B_23 107.4 . . ?
C14_23 C13_23 H13A_23 108.3 . . ?
C14_23 C13_23 H13B_23 108.3 . . ?
C13_23 C14_23 H14A_23 109.5 . . ?
C13_23 C14_23 H14B_23 109.5 . . ?
C13_23 C14_23 H14C_23 109.5 . . ?
H14A_23 C14_23 H14B_23 109.5 . . ?
H14A_23 C14_23 H14C_23 109.5 . . ?
H14B_23 C14_23 H14C_23 109.5 . . ?
C11_24 N1_24 P2 120.2(5) . . ?
C11_24 N1_24 C13_24 115.9(6) . . ?
C13_24 N1_24 P2 120.8(6) . . ?
N1_24 C11_24 H11A_24 108.7 . . ?
N1_24 C11_24 H11B_24 108.7 . . ?
N1_24 C11_24 C12_24 114.1(8) . . ?
H11A_24 C11_24 H11B_24 107.6 . . ?
C12_24 C11_24 H11A_24 108.7 . . ?
C12_24 C11_24 H11B_24 108.7 . . ?
C11_24 C12_24 H12A_24 109.5 . . ?
C11_24 C12_24 H12B_24 109.5 . . ?
C11_24 C12_24 H12C_24 109.5 . . ?
H12A_24 C12_24 H12B_24 109.5 . . ?
H12A_24 C12_24 H12C_24 109.5 . . ?
H12B_24 C12_24 H12C_24 109.5 . . ?
N1_24 C13_24 H13A_24 108.2 . . ?
N1_24 C13_24 H13B_24 108.2 . . ?
N1_24 C13_24 C14_24 116.3(7) . . ?
H13A_24 C13_24 H13B_24 107.4 . . ?
C14_24 C13_24 H13A_24 108.2 . . ?
C14_24 C13_24 H13B_24 108.2 . . ?
C13_24 C14_24 H14A_24 109.5 . . ?
C13_24 C14_24 H14B_24 109.5 . . ?
C13_24 C14_24 H14C_24 109.5 . . ?
H14A_24 C14_24 H14B_24 109.5 . . ?
H14A_24 C14_24 H14C_24 109.5 . . ?
H14B_24 C14_24 H14C_24 109.5 . . ?
C11_25 N1_25 P8 121.4(5) . . ?
C13_25 N1_25 P8 122.3(5) . . ?
C13_25 N1_25 C11_25 116.3(6) . . ?
N1_25 C11_25 H11A_25 108.9 . . ?
N1_25 C11_25 H11B_25 108.9 . . ?
N1_25 C11_25 C12_25 113.4(7) . . ?
H11A_25 C11_25 H11B_25 107.7 . . ?
C12_25 C11_25 H11A_25 108.9 . . ?
C12_25 C11_25 H11B_25 108.9 . . ?
C11_25 C12_25 H12A_25 109.5 . . ?
C11_25 C12_25 H12B_25 109.5 . . ?
C11_25 C12_25 H12C_25 109.5 . . ?
H12A_25 C12_25 H12B_25 109.5 . . ?
H12A_25 C12_25 H12C_25 109.5 . . ?
H12B_25 C12_25 H12C_25 109.5 . . ?
N1_25 C13_25 H13A_25 108.6 . . ?
N1_25 C13_25 H13B_25 108.6 . . ?
N1_25 C13_25 C14_25 114.7(7) . . ?
H13A_25 C13_25 H13B_25 107.6 . . ?
C14_25 C13_25 H13A_25 108.6 . . ?
C14_25 C13_25 H13B_25 108.6 . . ?
C13_25 C14_25 H14A_25 109.5 . . ?
C13_25 C14_25 H14B_25 109.5 . . ?
C13_25 C14_25 H14C_25 109.5 . . ?
H14A_25 C14_25 H14B_25 109.5 . . ?
H14A_25 C14_25 H14C_25 109.5 . . ?
H14B_25 C14_25 H14C_25 109.5 . . ?
C11_26 N1_26 P1 121.1(4) . . ?
C11_26 N1_26 C13_26 119.1(6) . . ?
C13_26 N1_26 P1 119.6(5) . . ?
N1_26 C11_26 H11A_26 108.9 . . ?
N1_26 C11_26 H11B_26 108.9 . . ?
N1_26 C11_26 C12_26 113.5(7) . . ?
H11A_26 C11_26 H11B_26 107.7 . . ?
C12_26 C11_26 H11A_26 108.9 . . ?
C12_26 C11_26 H11B_26 108.9 . . ?
C11_26 C12_26 H12A_26 109.5 . . ?
C11_26 C12_26 H12B_26 109.5 . . ?
C11_26 C12_26 H12C_26 109.5 . . ?
H12A_26 C12_26 H12B_26 109.5 . . ?
H12A_26 C12_26 H12C_26 109.5 . . ?
H12B_26 C12_26 H12C_26 109.5 . . ?
N1_26 C13_26 H13A_26 108.2 . . ?
N1_26 C13_26 H13B_26 108.2 . . ?
N1_26 C13_26 C14_26 116.5(7) . . ?
H13A_26 C13_26 H13B_26 107.3 . . ?
C14_26 C13_26 H13A_26 108.2 . . ?
C14_26 C13_26 H13B_26 108.2 . . ?
C13_26 C14_26 H14A_26 109.5 . . ?
C13_26 C14_26 H14B_26 109.5 . . ?
C13_26 C14_26 H14C_26 109.5 . . ?
H14A_26 C14_26 H14B_26 109.5 . . ?
H14A_26 C14_26 H14C_26 109.5 . . ?
H14B_26 C14_26 H14C_26 109.5 . . ?
C1_2 N1_2 P4 111.7(4) . . ?
C1_2 N1_2 C3_2 116.8(6) . . ?
C3_2 N1_2 P4 122.9(4) . . ?
P4 N2_2 Cs1 73.4(2) . . ?
C2_2 N2_2 Cs1 95.8(4) . . ?
C2_2 N2_2 P4 114.2(4) . . ?
C2_2 N2_2 C7_2 118.5(5) . . ?
C7_2 N2_2 Cs1 106.8(4) . . ?
C7_2 N2_2 P4 126.9(5) . . ?
Cs1 C1_2 H1A_2 37.4 . . ?
Cs1 C1_2 H1B_2 145.6 . . ?
N1_2 C1_2 Cs1 85.1(4) . . ?
N1_2 C1_2 H1A_2 110.7 . . ?
N1_2 C1_2 H1B_2 110.7 . . ?
N1_2 C1_2 C2_2 105.3(6) . . ?
H1A_2 C1_2 H1B_2 108.8 . . ?
C2_2 C1_2 Cs1 93.0(4) . . ?
C2_2 C1_2 H1A_2 110.7 . . ?
C2_2 C1_2 H1B_2 110.7 . . ?
N2_2 C2_2 C1_2 105.7(5) . . ?
N2_2 C2_2 H2A_2 110.6 . . ?
N2_2 C2_2 H2B_2 110.6 . . ?
C1_2 C2_2 H2A_2 110.6 . . ?
C1_2 C2_2 H2B_2 110.6 . . ?
H2A_2 C2_2 H2B_2 108.7 . . ?
N1_2 C3_2 C4_2 110.0(6) . . ?
N1_2 C3_2 C5_2 111.3(6) . . ?
N1_2 C3_2 C6_2 109.2(6) . . ?
C4_2 C3_2 C5_2 108.7(7) . . ?
C6_2 C3_2 C4_2 108.2(6) . . ?
C6_2 C3_2 C5_2 109.4(6) . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
Cs1 C5_2 H5A_2 59.0 . . ?
Cs1 C5_2 H5B_2 139.0 . . ?
Cs1 C5_2 H5C_2 52.8 . . ?
C3_2 C5_2 Cs1 111.4(5) . . ?
C3_2 C5_2 H5A_2 109.5 . . ?
C3_2 C5_2 H5B_2 109.5 . . ?
C3_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6B_2 109.5 . . ?
C3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N2_2 C7_2 C8_2 110.7(7) . . ?
N2_2 C7_2 C9_2 107.6(7) . . ?
N2_2 C7_2 C10_2 111.9(6) . . ?
C8_2 C7_2 C9_2 109.1(6) . . ?
C10_2 C7_2 C8_2 108.4(8) . . ?
C10_2 C7_2 C9_2 109.2(7) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
Cs1 C9_2 H9A_2 77.4 . . ?
Cs1 C9_2 H9B_2 143.2 . . ?
Cs1 C9_2 H9C_2 38.8 . . ?
C7_2 C9_2 Cs1 101.3(4) . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C1_3 N1_3 P1 108.9(4) . . ?
C1_3 N1_3 C3_3 115.4(6) . . ?
C3_3 N1_3 P1 122.3(5) . . ?
C2_3 N2_3 P1 113.9(5) . . ?
C2_3 N2_3 C7_3 118.8(6) . . ?
C7_3 N2_3 P1 126.2(6) . . ?
N1_3 C1_3 H1A_3 110.8 . . ?
N1_3 C1_3 H1B_3 110.8 . . ?
N1_3 C1_3 C2_3 104.6(7) . . ?
H1A_3 C1_3 H1B_3 108.9 . . ?
C2_3 C1_3 H1A_3 110.8 . . ?
C2_3 C1_3 H1B_3 110.8 . . ?
N2_3 C2_3 C1_3 106.2(6) . . ?
N2_3 C2_3 H2A_3 110.5 . . ?
N2_3 C2_3 H2B_3 110.5 . . ?
C1_3 C2_3 H2A_3 110.5 . . ?
C1_3 C2_3 H2B_3 110.5 . . ?
H2A_3 C2_3 H2B_3 108.7 . . ?
N1_3 C3_3 C4_3 108.6(6) . . ?
N1_3 C3_3 C5_3 109.3(7) . . ?
N1_3 C3_3 C6_3 111.7(5) . . ?
C4_3 C3_3 C5_3 108.3(6) . . ?
C6_3 C3_3 C4_3 110.2(8) . . ?
C6_3 C3_3 C5_3 108.6(6) . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3_3 C5_3 H5A_3 109.5 . . ?
C3_3 C5_3 H5B_3 109.5 . . ?
C3_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C3_3 C6_3 H6A_3 109.5 . . ?
C3_3 C6_3 H6B_3 109.5 . . ?
C3_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N2_3 C7_3 C8_3 110.0(7) . . ?
N2_3 C7_3 C9_3 109.3(7) . . ?
N2_3 C7_3 C10_3 110.6(7) . . ?
C9_3 C7_3 C8_3 110.4(7) . . ?
C10_3 C7_3 C8_3 108.4(7) . . ?
C10_3 C7_3 C9_3 108.1(8) . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C1_4 N1_4 P2 112.8(5) . . ?
C1_4 N1_4 C3_4 119.6(7) . . ?
C3_4 N1_4 P2 125.0(5) . . ?
C2_4 N2_4 P2 110.0(6) . . ?
C2_4 N2_4 C7_4 116.9(7) . . ?
C7_4 N2_4 P2 123.3(5) . . ?
N1_4 C1_4 H1A_4 109.6 . . ?
N1_4 C1_4 H1B_4 109.6 . . ?
N1_4 C1_4 C2_4 110.2(8) . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
C2_4 C1_4 H1A_4 109.6 . . ?
C2_4 C1_4 H1B_4 109.6 . . ?
N2_4 C2_4 C1_4 109.4(8) . . ?
N2_4 C2_4 H2A_4 109.8 . . ?
N2_4 C2_4 H2B_4 109.8 . . ?
C1_4 C2_4 H2A_4 109.8 . . ?
C1_4 C2_4 H2B_4 109.8 . . ?
H2A_4 C2_4 H2B_4 108.3 . . ?
N1_4 C3_4 C4_4 109.0(7) . . ?
N1_4 C3_4 C5_4 110.0(6) . . ?
N1_4 C3_4 C6_4 110.9(6) . . ?
C4_4 C3_4 C5_4 109.1(7) . . ?
C4_4 C3_4 C6_4 109.7(8) . . ?
C6_4 C3_4 C5_4 108.1(7) . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_4 C5_4 H5A_4 109.5 . . ?
C3_4 C5_4 H5B_4 109.5 . . ?
C3_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C3_4 C6_4 H6A_4 109.5 . . ?
C3_4 C6_4 H6B_4 109.5 . . ?
C3_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
N2_4 C7_4 C8_4 111.4(7) . . ?
N2_4 C7_4 C9_4 108.7(7) . . ?
N2_4 C7_4 C10_4 109.7(6) . . ?
C8_4 C7_4 C9_4 110.5(6) . . ?
C8_4 C7_4 C10_4 108.4(7) . . ?
C10_4 C7_4 C9_4 108.1(7) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C1_5 N1_5 P8 113.9(5) . . ?
C1_5 N1_5 C3_5 116.4(6) . . ?
C3_5 N1_5 P8 122.8(5) . . ?
P8 N2_5 Cs2 84.4(2) . . ?
C2_5 N2_5 Cs2 113.2(5) . . ?
C2_5 N2_5 P8 110.7(4) . . ?
C2_5 N2_5 C7_5 116.1(6) . . ?
C7_5 N2_5 Cs2 103.2(4) . . ?
C7_5 N2_5 P8 123.9(5) . . ?
N1_5 C1_5 H1A_5 110.6 . . ?
N1_5 C1_5 H1B_5 110.6 . . ?
N1_5 C1_5 C2_5 105.6(6) . . ?
H1A_5 C1_5 H1B_5 108.8 . . ?
C2_5 C1_5 H1A_5 110.6 . . ?
C2_5 C1_5 H1B_5 110.6 . . ?
N2_5 C2_5 C1_5 105.7(6) . . ?
N2_5 C2_5 H2A_5 110.6 . . ?
N2_5 C2_5 H2B_5 110.6 . . ?
C1_5 C2_5 H2A_5 110.6 . . ?
C1_5 C2_5 H2B_5 110.6 . . ?
H2A_5 C2_5 H2B_5 108.7 . . ?
N1_5 C3_5 C4_5 107.3(7) . . ?
N1_5 C3_5 C5_5 111.2(7) . . ?
N1_5 C3_5 C6_5 111.1(6) . . ?
C4_5 C3_5 C6_5 108.6(8) . . ?
C5_5 C3_5 C4_5 109.8(10) . . ?
C5_5 C3_5 C6_5 108.8(8) . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C3_5 C5_5 H5A_5 109.5 . . ?
C3_5 C5_5 H5B_5 109.5 . . ?
C3_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C3_5 C6_5 H6A_5 109.5 . . ?
C3_5 C6_5 H6B_5 109.5 . . ?
C3_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
N2_5 C7_5 C8_5 112.1(5) . . ?
N2_5 C7_5 C9_5 108.5(8) . . ?
N2_5 C7_5 C10_5 111.3(6) . . ?
C9_5 C7_5 C8_5 108.5(7) . . ?
C9_5 C7_5 C10_5 108.1(7) . . ?
C10_5 C7_5 C8_5 108.2(8) . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
Cs2 C9_5 H9A_5 113.5 . . ?
Cs2 C9_5 H9B_5 129.7 . . ?
Cs2 C9_5 H9C_5 31.0 . . ?
C7_5 C9_5 Cs2 79.6(5) . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C7_5 C10_5 H10A_5 109.5 . . ?
C7_5 C10_5 H10B_5 109.5 . . ?
C7_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C1_6 N1_6 P5 108.7(5) . . ?
C1_6 N1_6 C3_6 116.2(5) . . ?
C3_6 N1_6 P5 121.9(4) . . ?
C2_6 N2_6 P5 114.3(5) . . ?
C2_6 N2_6 C7_6 117.6(6) . . ?
C7_6 N2_6 P5 128.1(4) . . ?
N1_6 C1_6 H1A_6 110.6 . . ?
N1_6 C1_6 H1B_6 110.6 . . ?
N1_6 C1_6 C2_6 105.7(5) . . ?
H1A_6 C1_6 H1B_6 108.7 . . ?
C2_6 C1_6 H1A_6 110.6 . . ?
C2_6 C1_6 H1B_6 110.6 . . ?
N2_6 C2_6 C1_6 105.4(5) . . ?
N2_6 C2_6 H2A_6 110.7 . . ?
N2_6 C2_6 H2B_6 110.7 . . ?
C1_6 C2_6 H2A_6 110.7 . . ?
C1_6 C2_6 H2B_6 110.7 . . ?
H2A_6 C2_6 H2B_6 108.8 . . ?
N1_6 C3_6 C4_6 108.6(5) . . ?
N1_6 C3_6 C5_6 109.8(5) . . ?
N1_6 C3_6 C6_6 112.5(6) . . ?
C5_6 C3_6 C4_6 107.1(7) . . ?
C6_6 C3_6 C4_6 109.3(6) . . ?
C6_6 C3_6 C5_6 109.4(6) . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C3_6 C5_6 H5A_6 109.5 . . ?
C3_6 C5_6 H5B_6 109.5 . . ?
C3_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C3_6 C6_6 H6A_6 109.5 . . ?
C3_6 C6_6 H6B_6 109.5 . . ?
C3_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
N2_6 C7_6 C8_6 109.5(6) . . ?
N2_6 C7_6 C9_6 110.8(6) . . ?
N2_6 C7_6 C10_6 110.2(6) . . ?
C8_6 C7_6 C9_6 109.7(7) . . ?
C8_6 C7_6 C10_6 108.4(6) . . ?
C9_6 C7_6 C10_6 108.1(6) . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C7_6 C9_6 H9A_6 109.5 . . ?
C7_6 C9_6 H9B_6 109.5 . . ?
C7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C7_6 C10_6 H10A_6 109.5 . . ?
C7_6 C10_6 H10B_6 109.5 . . ?
C7_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C1_7 N1_7 P7 113.5(5) . . ?
C1_7 N1_7 C3_7 116.7(5) . . ?
C3_7 N1_7 P7 124.3(4) . . ?
P7 N2_7 Cs2 82.80(19) . . ?
C2_7 N2_7 Cs2 109.7(4) . . ?
C2_7 N2_7 P7 111.2(4) . . ?
C2_7 N2_7 C7_7 115.9(5) . . ?
C7_7 N2_7 Cs2 105.3(4) . . ?
C7_7 N2_7 P7 125.2(5) . . ?
N1_7 C1_7 H1A_7 110.5 . . ?
N1_7 C1_7 H1B_7 110.5 . . ?
N1_7 C1_7 C2_7 106.1(5) . . ?
H1A_7 C1_7 H1B_7 108.7 . . ?
C2_7 C1_7 H1A_7 110.5 . . ?
C2_7 C1_7 H1B_7 110.5 . . ?
N2_7 C2_7 C1_7 104.5(5) . . ?
N2_7 C2_7 H2A_7 110.8 . . ?
N2_7 C2_7 H2B_7 110.8 . . ?
C1_7 C2_7 H2A_7 110.8 . . ?
C1_7 C2_7 H2B_7 110.8 . . ?
H2A_7 C2_7 H2B_7 108.9 . . ?
N1_7 C3_7 C4_7 111.0(7) . . ?
N1_7 C3_7 C5_7 111.5(6) . . ?
N1_7 C3_7 C6_7 108.1(6) . . ?
C5_7 C3_7 C4_7 108.6(7) . . ?
C5_7 C3_7 C6_7 107.5(8) . . ?
C6_7 C3_7 C4_7 110.1(9) . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4B_7 109.5 . . ?
C3_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C3_7 C5_7 H5A_7 109.5 . . ?
C3_7 C5_7 H5B_7 109.5 . . ?
C3_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C3_7 C6_7 H6A_7 109.5 . . ?
C3_7 C6_7 H6B_7 109.5 . . ?
C3_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
N2_7 C7_7 C8_7 112.1(6) . . ?
N2_7 C7_7 C9_7 108.1(6) . . ?
N2_7 C7_7 C10_7 110.2(6) . . ?
C8_7 C7_7 C9_7 107.9(7) . . ?
C10_7 C7_7 C8_7 109.2(7) . . ?
C10_7 C7_7 C9_7 109.3(7) . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C7_7 C10_7 H10A_7 109.5 . . ?
C7_7 C10_7 H10B_7 109.5 . . ?
C7_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C1_15 N1_15 P6 111.4(6) . . ?
C1_15 N1_15 C3_15 116.2(6) . . ?
C3_15 N1_15 P6 122.7(4) . . ?
C2_15 N2_15 P6 112.8(6) . . ?
C2_15 N2_15 C7_15 117.7(6) . . ?
C7_15 N2_15 P6 124.8(5) . . ?
N1_15 C1_15 H1A_15 109.7 . . ?
N1_15 C1_15 H1B_15 109.7 . . ?
N1_15 C1_15 C2_15 109.8(7) . . ?
H1A_15 C1_15 H1B_15 108.2 . . ?
C2_15 C1_15 H1A_15 109.7 . . ?
C2_15 C1_15 H1B_15 109.7 . . ?
N2_15 C2_15 C1_15 109.3(6) . . ?
N2_15 C2_15 H2A_15 109.8 . . ?
N2_15 C2_15 H2B_15 109.8 . . ?
C1_15 C2_15 H2A_15 109.8 . . ?
C1_15 C2_15 H2B_15 109.8 . . ?
H2A_15 C2_15 H2B_15 108.3 . . ?
N1_15 C3_15 C4_15 108.7(6) . . ?
N1_15 C3_15 C5_15 109.6(5) . . ?
N1_15 C3_15 C6_15 111.6(7) . . ?
C4_15 C3_15 C5_15 107.8(7) . . ?
C4_15 C3_15 C6_15 111.0(6) . . ?
C5_15 C3_15 C6_15 108.1(6) . . ?
C3_15 C4_15 H4A_15 109.5 . . ?
C3_15 C4_15 H4B_15 109.5 . . ?
C3_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C3_15 C5_15 H5A_15 109.5 . . ?
C3_15 C5_15 H5B_15 109.5 . . ?
C3_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
C3_15 C6_15 H6A_15 109.5 . . ?
C3_15 C6_15 H6B_15 109.5 . . ?
C3_15 C6_15 H6C_15 109.5 . . ?
H6A_15 C6_15 H6B_15 109.5 . . ?
H6A_15 C6_15 H6C_15 109.5 . . ?
H6B_15 C6_15 H6C_15 109.5 . . ?
N2_15 C7_15 C8_15 110.9(7) . . ?
N2_15 C7_15 C9_15 109.8(8) . . ?
N2_15 C7_15 C10_15 110.7(6) . . ?
C8_15 C7_15 C9_15 110.0(7) . . ?
C8_15 C7_15 C10_15 107.9(8) . . ?
C10_15 C7_15 C9_15 107.4(8) . . ?
C7_15 C8_15 H8A_15 109.5 . . ?
C7_15 C8_15 H8B_15 109.5 . . ?
C7_15 C8_15 H8C_15 109.5 . . ?
H8A_15 C8_15 H8B_15 109.5 . . ?
H8A_15 C8_15 H8C_15 109.5 . . ?
H8B_15 C8_15 H8C_15 109.5 . . ?
C7_15 C9_15 H9A_15 109.5 . . ?
C7_15 C9_15 H9B_15 109.5 . . ?
C7_15 C9_15 H9C_15 109.5 . . ?
H9A_15 C9_15 H9B_15 109.5 . . ?
H9A_15 C9_15 H9C_15 109.5 . . ?
H9B_15 C9_15 H9C_15 109.5 . . ?
C7_15 C10_15 H10A_15 109.5 . . ?
C7_15 C10_15 H10B_15 109.5 . . ?
C7_15 C10_15 H10C_15 109.5 . . ?
H10A_15 C10_15 H10B_15 109.5 . . ?
H10A_15 C10_15 H10C_15 109.5 . . ?
H10B_15 C10_15 H10C_15 109.5 . . ?
C11_14 N1_14 P4 121.6(5) . . ?
C13_14 N1_14 P4 122.1(4) . . ?
C13_14 N1_14 C11_14 116.2(6) . . ?
N1_14 C11_14 H11A_14 108.2 . . ?
N1_14 C11_14 H11B_14 108.2 . . ?
N1_14 C11_14 C12_14 116.3(7) . . ?
H11A_14 C11_14 H11B_14 107.4 . . ?
C12_14 C11_14 H11A_14 108.2 . . ?
C12_14 C11_14 H11B_14 108.2 . . ?
C11_14 C12_14 H12A_14 109.5 . . ?
C11_14 C12_14 H12B_14 109.5 . . ?
C11_14 C12_14 H12C_14 109.5 . . ?
H12A_14 C12_14 H12B_14 109.5 . . ?
H12A_14 C12_14 H12C_14 109.5 . . ?
H12B_14 C12_14 H12C_14 109.5 . . ?
N1_14 C13_14 H13A_14 108.8 . . ?
N1_14 C13_14 H13B_14 108.8 . . ?
N1_14 C13_14 C14_14 114.0(8) . . ?
H13A_14 C13_14 H13B_14 107.7 . . ?
C14_14 C13_14 H13A_14 108.8 . . ?
C14_14 C13_14 H13B_14 108.8 . . ?
C13_14 C14_14 H14A_14 109.5 . . ?
C13_14 C14_14 H14B_14 109.5 . . ?
C13_14 C14_14 H14C_14 109.5 . . ?
H14A_14 C14_14 H14B_14 109.5 . . ?
H14A_14 C14_14 H14C_14 109.5 . . ?
H14B_14 C14_14 H14C_14 109.5 . . ?
P3 N1_1 Cs1 85.2(2) . . ?
C1_1 N1_1 Cs1 109.0(5) . . ?
C1_1 N1_1 P3 111.5(5) . . ?
C1_1 N1_1 C3_1 116.8(5) . . ?
C3_1 N1_1 Cs1 104.3(4) . . ?
C3_1 N1_1 P3 123.6(5) . . ?
C2_1 N2_1 P3 112.1(5) . . ?
C2_1 N2_1 C7_1 117.0(6) . . ?
C7_1 N2_1 P3 122.2(5) . . ?
N1_1 C1_1 H1A_1 110.6 . . ?
N1_1 C1_1 H1B_1 110.6 . . ?
N1_1 C1_1 C2_1 105.5(6) . . ?
H1A_1 C1_1 H1B_1 108.8 . . ?
C2_1 C1_1 H1A_1 110.6 . . ?
C2_1 C1_1 H1B_1 110.6 . . ?
N2_1 C2_1 C1_1 104.8(7) . . ?
N2_1 C2_1 H2A_1 110.8 . . ?
N2_1 C2_1 H2B_1 110.8 . . ?
C1_1 C2_1 H2A_1 110.8 . . ?
C1_1 C2_1 H2B_1 110.8 . . ?
H2A_1 C2_1 H2B_1 108.9 . . ?
N1_1 C3_1 C4_1 107.9(7) . . ?
N1_1 C3_1 C5_1 110.0(5) . . ?
N1_1 C3_1 C6_1 113.1(6) . . ?
C4_1 C3_1 C5_1 108.0(7) . . ?
C6_1 C3_1 C4_1 108.3(7) . . ?
C6_1 C3_1 C5_1 109.4(7) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
Cs1 C5_1 H5A_1 99.7 . . ?
Cs1 C5_1 H5B_1 141.6 . . ?
Cs1 C5_1 H5C_1 34.9 . . ?
C3_1 C5_1 Cs1 82.4(5) . . ?
C3_1 C5_1 H5A_1 109.5 . . ?
C3_1 C5_1 H5B_1 109.5 . . ?
C3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6B_1 109.5 . . ?
C3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 C8_1 108.0(6) . . ?
N2_1 C7_1 C9_1 110.6(7) . . ?
N2_1 C7_1 C10_1 110.4(6) . . ?
C9_1 C7_1 C8_1 110.0(7) . . ?
C10_1 C7_1 C8_1 108.9(8) . . ?
C10_1 C7_1 C9_1 108.9(7) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O1_19 C2_19 C1_19 54.2(18) . . . . ?
Cs1 O1_19 C3_19 C4_19 -55.1(17) . . . . ?
Cs1 N2_2 C2_2 C1_2 -52.3(5) . . . . ?
Cs1 N2_2 C7_2 C8_2 -146.3(6) . . . . ?
Cs1 N2_2 C7_2 C9_2 -27.2(6) . . . . ?
Cs1 N2_2 C7_2 C10_2 92.7(6) . . . . ?
Cs1 C1_2 C2_2 N2_2 51.2(5) . . . . ?
Cs1 N1_1 C1_1 C2_1 59.5(7) . . . . ?
Cs1 N1_1 C3_1 C4_1 64.7(6) . . . . ?
Cs1 N1_1 C3_1 C5_1 -53.0(7) . . . . ?
Cs1 N1_1 C3_1 C6_1 -175.6(6) . . . . ?
P1 N1_26 C11_26 C12_26 -134.9(7) . . . . ?
P1 N1_26 C13_26 C14_26 -118.0(9) . . . . ?
P1 N1_3 C1_3 C2_3 -42.2(6) . . . . ?
P1 N1_3 C3_3 C4_3 155.2(6) . . . . ?
P1 N1_3 C3_3 C5_3 37.2(7) . . . . ?
P1 N1_3 C3_3 C6_3 -83.1(8) . . . . ?
P1 N2_3 C2_3 C1_3 -12.0(7) . . . . ?
P1 N2_3 C7_3 C8_3 95.0(8) . . . . ?
P1 N2_3 C7_3 C9_3 -143.6(7) . . . . ?
P1 N2_3 C7_3 C10_3 -24.7(9) . . . . ?
P2 N1_24 C11_24 C12_24 135.5(7) . . . . ?
P2 N1_24 C13_24 C14_24 -95.4(9) . . . . ?
P2 N1_4 C1_4 C2_4 -4.9(15) . . . . ?
P2 N1_4 C3_4 C4_4 147.7(8) . . . . ?
P2 N1_4 C3_4 C5_4 28.2(9) . . . . ?
P2 N1_4 C3_4 C6_4 -91.4(8) . . . . ?
P2 N2_4 C2_4 C1_4 26.0(14) . . . . ?
P2 N2_4 C7_4 C8_4 82.1(8) . . . . ?
P2 N2_4 C7_4 C9_4 -155.8(6) . . . . ?
P2 N2_4 C7_4 C10_4 -37.9(8) . . . . ?
P3 N1_23 C11_23 C12_23 127.1(7) . . . . ?
P3 N1_23 C13_23 C14_23 126.3(7) . . . . ?
P3 N1_1 C1_1 C2_1 -32.8(8) . . . . ?
P3 N1_1 C3_1 C4_1 158.4(6) . . . . ?
P3 N1_1 C3_1 C5_1 40.8(9) . . . . ?
P3 N1_1 C3_1 C6_1 -81.9(8) . . . . ?
P3 N2_1 C2_1 C1_1 -33.8(8) . . . . ?
P3 N2_1 C7_1 C8_1 154.1(7) . . . . ?
P3 N2_1 C7_1 C9_1 -85.4(8) . . . . ?
P3 N2_1 C7_1 C10_1 35.2(9) . . . . ?
P4 N1_2 C1_2 Cs1 -56.8(4) . . . . ?
P4 N1_2 C1_2 C2_2 35.0(7) . . . . ?
P4 N1_2 C3_2 C4_2 -165.9(5) . . . . ?
P4 N1_2 C3_2 C5_2 73.5(8) . . . . ?
P4 N1_2 C3_2 C6_2 -47.4(7) . . . . ?
P4 N2_2 C2_2 C1_2 22.1(7) . . . . ?
P4 N2_2 C7_2 C8_2 132.1(7) . . . . ?
P4 N2_2 C7_2 C9_2 -108.8(7) . . . . ?
P4 N2_2 C7_2 C10_2 11.1(10) . . . . ?
P4 N1_14 C11_14 C12_14 128.0(7) . . . . ?
P4 N1_14 C13_14 C14_14 125.6(7) . . . . ?
N2 P2 N1_24 C11_24 -8.6(8) . . . . ?
N2 P2 N1_24 C13_24 -168.0(5) . . . . ?
N2 P2 N1_4 C1_4 -109.6(8) . . . . ?
N2 P2 N1_4 C3_4 51.8(8) . . . . ?
N2 P2 N2_4 C2_4 102.0(8) . . . . ?
N2 P2 N2_4 C7_4 -42.6(8) . . . . ?
N3 P3 N1_23 C11_23 7.9(7) . . . . ?
N3 P3 N1_23 C13_23 -171.8(6) . . . . ?
N3 P3 N1_1 Cs1 29.2(3) . . . . ?
N3 P3 N1_1 C1_1 137.8(5) . . . . ?
N3 P3 N1_1 C3_1 -74.7(6) . . . . ?
N3 P3 N2_1 C2_1 -107.8(6) . . . . ?
N3 P3 N2_1 C7_1 38.8(8) . . . . ?
N4 P4 N1_2 C1_2 103.8(5) . . . . ?
N4 P4 N1_2 C3_2 -42.9(7) . . . . ?
N4 P4 N2_2 Cs1 -40.5(3) . . . . ?
N4 P4 N2_2 C2_2 -129.5(5) . . . . ?
N4 P4 N2_2 C7_2 58.3(7) . . . . ?
N4 P4 N1_14 C11_14 -179.4(6) . . . . ?
N4 P4 N1_14 C13_14 -2.9(8) . . . . ?
N9 P1 N1_26 C11_26 8.2(7) . . . . ?
N9 P1 N1_26 C13_26 -175.6(6) . . . . ?
N9 P1 N1_3 C1_3 -94.3(5) . . . . ?
N9 P1 N1_3 C3_3 44.5(7) . . . . ?
N9 P1 N2_3 C2_3 117.8(6) . . . . ?
N9 P1 N2_3 C7_3 -49.7(8) . . . . ?
Cs2 O2 C5 C6 91.1(12) . . . . ?
Cs2 O2 C7 C8 34(2) . . . . ?
Cs2 N2_5 C2_5 C1_5 -57.4(6) . . . . ?
Cs2 N2_5 C7_5 C8_5 -179.9(6) . . . . ?
Cs2 N2_5 C7_5 C9_5 -60.0(6) . . . . ?
Cs2 N2_5 C7_5 C10_5 58.8(7) . . . . ?
Cs2 N2_7 C2_7 C1_7 -54.8(6) . . . . ?
Cs2 N2_7 C7_7 C8_7 -177.1(6) . . . . ?
Cs2 N2_7 C7_7 C9_7 -58.3(6) . . . . ?
Cs2 N2_7 C7_7 C10_7 61.1(7) . . . . ?
P5 N1_20 C11_20 C12_20 132.0(7) . . . . ?
P5 N1_20 C13_20 C14_20 114.4(7) . . . . ?
P5 N1_6 C1_6 C2_6 -39.4(6) . . . . ?
P5 N1_6 C3_6 C4_6 159.8(5) . . . . ?
P5 N1_6 C3_6 C5_6 43.0(7) . . . . ?
P5 N1_6 C3_6 C6_6 -79.1(7) . . . . ?
P5 N2_6 C2_6 C1_6 -17.3(7) . . . . ?
P5 N2_6 C7_6 C8_6 105.1(7) . . . . ?
P5 N2_6 C7_6 C9_6 -133.7(7) . . . . ?
P5 N2_6 C7_6 C10_6 -14.1(9) . . . . ?
P6 N1_21 C11_21 C12_21 135.2(7) . . . . ?
P6 N1_21 C13_21 C14_21 116.3(6) . . . . ?
P6 N1_15 C1_15 C2_15 -23.1(13) . . . . ?
P6 N1_15 C3_15 C4_15 156.5(6) . . . . ?
P6 N1_15 C3_15 C5_15 39.0(8) . . . . ?
P6 N1_15 C3_15 C6_15 -80.7(7) . . . . ?
P6 N2_15 C2_15 C1_15 7.0(11) . . . . ?
P6 N2_15 C7_15 C8_15 85.3(8) . . . . ?
P6 N2_15 C7_15 C9_15 -153.0(7) . . . . ?
P6 N2_15 C7_15 C10_15 -34.5(10) . . . . ?
P7 N1_22 C11_22 C12_22 -127.7(7) . . . . ?
P7 N1_22 C13_22 C14_22 -122.9(7) . . . . ?
P7 N1_7 C1_7 C2_7 26.3(8) . . . . ?
P7 N1_7 C3_7 C4_7 93.6(9) . . . . ?
P7 N1_7 C3_7 C5_7 -27.7(9) . . . . ?
P7 N1_7 C3_7 C6_7 -145.6(7) . . . . ?
P7 N2_7 C2_7 C1_7 35.0(7) . . . . ?
P7 N2_7 C7_7 C8_7 91.0(7) . . . . ?
P7 N2_7 C7_7 C9_7 -150.3(5) . . . . ?
P7 N2_7 C7_7 C10_7 -30.9(8) . . . . ?
P8 N1_25 C11_25 C12_25 -124.4(7) . . . . ?
P8 N1_25 C13_25 C14_25 -125.6(7) . . . . ?
P8 N1_5 C1_5 C2_5 23.6(7) . . . . ?
P8 N1_5 C3_5 C4_5 -153.9(8) . . . . ?
P8 N1_5 C3_5 C5_5 86.0(9) . . . . ?
P8 N1_5 C3_5 C6_5 -35.4(9) . . . . ?
P8 N2_5 C2_5 C1_5 35.4(7) . . . . ?
P8 N2_5 C7_5 C8_5 88.1(8) . . . . ?
P8 N2_5 C7_5 C9_5 -152.1(6) . . . . ?
P8 N2_5 C7_5 C10_5 -33.3(8) . . . . ?
N5 P5 N1_20 C11_20 -11.5(7) . . . . ?
N5 P5 N1_20 C13_20 175.2(5) . . . . ?
N5 P5 N1_6 C1_6 -101.6(5) . . . . ?
N5 P5 N1_6 C3_6 37.8(7) . . . . ?
N5 P5 N2_6 C2_6 123.0(5) . . . . ?
N5 P5 N2_6 C7_6 -54.5(7) . . . . ?
N6 P6 N1_21 C11_21 -9.1(7) . . . . ?
N6 P6 N1_21 C13_21 175.4(5) . . . . ?
N6 P6 N1_15 C1_15 -104.1(8) . . . . ?
N6 P6 N1_15 C3_15 40.6(7) . . . . ?
N6 P6 N2_15 C2_15 109.9(7) . . . . ?
N6 P6 N2_15 C7_15 -45.0(8) . . . . ?
N7 P7 N1_22 C11_22 -8.5(7) . . . . ?
N7 P7 N1_22 C13_22 169.9(5) . . . . ?
N7 P7 N1_7 C1_7 116.0(5) . . . . ?
N7 P7 N1_7 C3_7 -36.8(7) . . . . ?
N7 P7 N2_7 Cs2 -35.2(3) . . . . ?
N7 P7 N2_7 C2_7 -143.6(5) . . . . ?
N7 P7 N2_7 C7_7 68.4(6) . . . . ?
N8 P8 N1_25 C11_25 168.5(6) . . . . ?
N8 P8 N1_25 C13_25 -11.4(7) . . . . ?
N8 P8 N1_5 C1_5 118.1(6) . . . . ?
N8 P8 N1_5 C3_5 -31.8(7) . . . . ?
N8 P8 N2_5 Cs2 -33.2(3) . . . . ?
N8 P8 N2_5 C2_5 -145.9(5) . . . . ?
N8 P8 N2_5 C7_5 68.9(6) . . . . ?
C5 O2 C7 C8 -146.7(15) . . . . ?
C7 O2 C5 Cs2 -179.2(18) . . . . ?
C7 O2 C5 C6 -88.1(16) . . . . ?
C2_18 O1_18 C3_18 C4_18 179.9(16) . . . . ?
C3_18 O1_18 C2_18 C1_18 -174.9(15) . . . . ?
C2_19 O1_19 C3_19 C4_19 168.3(17) . . . . ?
C3_19 O1_19 C2_19 C1_19 -172.8(15) . . . . ?
C2_27 O1_27 C3_27 C4_27 -176.2(15) . . . . ?
C3_27 O1_27 C2_27 C1_27 -175.6(14) . . . . ?
N1_20 P5 N1_6 C1_6 131.1(5) . . . . ?
N1_20 P5 N1_6 C3_6 -89.6(6) . . . . ?
N1_20 P5 N2_6 C2_6 -109.3(5) . . . . ?
N1_20 P5 N2_6 C7_6 73.2(6) . . . . ?
C11_20 N1_20 C13_20 C14_20 -59.2(9) . . . . ?
C13_20 N1_20 C11_20 C12_20 -54.5(9) . . . . ?
N1_21 P6 N1_15 C1_15 126.9(8) . . . . ?
N1_21 P6 N1_15 C3_15 -88.4(6) . . . . ?
N1_21 P6 N2_15 C2_15 -122.1(6) . . . . ?
N1_21 P6 N2_15 C7_15 83.0(7) . . . . ?
C11_21 N1_21 C13_21 C14_21 -59.4(9) . . . . ?
C13_21 N1_21 C11_21 C12_21 -49.1(9) . . . . ?
N1_22 P7 N7 Ce2 -30.0(14) . . . . ?
N1_22 P7 N7 Cs2 166.0(3) . . . . ?
N1_22 P7 N1_7 C1_7 -115.3(5) . . . . ?
N1_22 P7 N1_7 C3_7 92.0(6) . . . . ?
N1_22 P7 N2_7 Cs2 -164.9(2) . . . . ?
N1_22 P7 N2_7 C2_7 86.7(5) . . . . ?
N1_22 P7 N2_7 C7_7 -61.3(6) . . . . ?
C11_22 N1_22 C13_22 C14_22 55.6(9) . . . . ?
C13_22 N1_22 C11_22 C12_22 53.9(10) . . . . ?
N1_23 P3 N3 Ce1 34.8(16) . . . . ?
N1_23 P3 N3 Cs1 -161.0(3) . . . . ?
N1_23 P3 N1_1 Cs1 160.0(2) . . . . ?
N1_23 P3 N1_1 C1_1 -91.4(6) . . . . ?
N1_23 P3 N1_1 C3_1 56.1(6) . . . . ?
N1_23 P3 N2_1 C2_1 123.9(6) . . . . ?
N1_23 P3 N2_1 C7_1 -89.5(6) . . . . ?
C11_23 N1_23 C13_23 C14_23 -53.4(10) . . . . ?
C13_23 N1_23 C11_23 C12_23 -53.2(9) . . . . ?
N1_24 P2 N1_4 C1_4 120.4(8) . . . . ?
N1_24 P2 N1_4 C3_4 -78.2(7) . . . . ?
N1_24 P2 N2_4 C2_4 -129.6(8) . . . . ?
N1_24 P2 N2_4 C7_4 85.7(6) . . . . ?
C11_24 N1_24 C13_24 C14_24 104.4(10) . . . . ?
C13_24 N1_24 C11_24 C12_24 -64.2(10) . . . . ?
N1_25 P8 N8 Ce2 -27.7(16) . . . . ?
N1_25 P8 N8 Cs2 162.5(3) . . . . ?
N1_25 P8 N1_5 C1_5 -112.7(5) . . . . ?
N1_25 P8 N1_5 C3_5 97.4(6) . . . . ?
N1_25 P8 N2_5 Cs2 -161.9(2) . . . . ?
N1_25 P8 N2_5 C2_5 85.4(6) . . . . ?
N1_25 P8 N2_5 C7_5 -59.7(6) . . . . ?
C11_25 N1_25 C13_25 C14_25 54.5(9) . . . . ?
C13_25 N1_25 C11_25 C12_25 55.5(10) . . . . ?
N1_26 P1 N9 Ce1 -161(2) . . . . ?
N1_26 P1 N1_3 C1_3 137.1(5) . . . . ?
N1_26 P1 N1_3 C3_3 -84.0(6) . . . . ?
N1_26 P1 N2_3 C2_3 -113.3(5) . . . . ?
N1_26 P1 N2_3 C7_3 79.2(6) . . . . ?
C11_26 N1_26 C13_26 C14_26 58.3(11) . . . . ?
C13_26 N1_26 C11_26 C12_26 48.9(10) . . . . ?
N1_2 P4 N4 Ce1 144.7(11) . . . . ?
N1_2 P4 N4 Cs1 -57.9(4) . . . . ?
N1_2 P4 N2_2 Cs1 86.6(2) . . . . ?
N1_2 P4 N2_2 C2_2 -2.3(5) . . . . ?
N1_2 P4 N2_2 C7_2 -174.6(6) . . . . ?
N1_2 P4 N1_14 C11_14 46.9(7) . . . . ?
N1_2 P4 N1_14 C13_14 -136.6(7) . . . . ?
N1_2 C1_2 C2_2 N2_2 -34.6(7) . . . . ?
N1_2 C3_2 C5_2 Cs1 -5.3(7) . . . . ?
N2_2 P4 N4 Ce1 -105.1(11) . . . . ?
N2_2 P4 N4 Cs1 52.3(4) . . . . ?
N2_2 P4 N1_2 C1_2 -19.9(5) . . . . ?
N2_2 P4 N1_2 C3_2 -166.6(6) . . . . ?
N2_2 P4 N1_14 C11_14 -48.3(7) . . . . ?
N2_2 P4 N1_14 C13_14 128.2(7) . . . . ?
N2_2 C7_2 C9_2 Cs1 25.9(6) . . . . ?
C1_2 N1_2 C3_2 C4_2 48.9(8) . . . . ?
C1_2 N1_2 C3_2 C5_2 -71.6(8) . . . . ?
C1_2 N1_2 C3_2 C6_2 167.5(6) . . . . ?
C2_2 N2_2 C7_2 C8_2 -39.9(9) . . . . ?
C2_2 N2_2 C7_2 C9_2 79.2(8) . . . . ?
C2_2 N2_2 C7_2 C10_2 -160.9(7) . . . . ?
C3_2 N1_2 C1_2 Cs1 92.1(5) . . . . ?
C3_2 N1_2 C1_2 C2_2 -176.1(6) . . . . ?
C4_2 C3_2 C5_2 Cs1 -126.6(5) . . . . ?
C6_2 C3_2 C5_2 Cs1 115.4(5) . . . . ?
C7_2 N2_2 C2_2 C1_2 -165.0(6) . . . . ?
C8_2 C7_2 C9_2 Cs1 146.0(6) . . . . ?
C10_2 C7_2 C9_2 Cs1 -95.7(6) . . . . ?
N1_3 P1 N9 Ce1 76(2) . . . . ?
N1_3 P1 N1_26 C11_26 142.0(6) . . . . ?
N1_3 P1 N1_26 C13_26 -41.8(6) . . . . ?
N1_3 P1 N2_3 C2_3 -10.4(5) . . . . ?
N1_3 P1 N2_3 C7_3 -177.9(6) . . . . ?
N1_3 C1_3 C2_3 N2_3 33.3(7) . . . . ?
N2_3 P1 N9 Ce1 -36(2) . . . . ?
N2_3 P1 N1_26 C11_26 -123.9(6) . . . . ?
N2_3 P1 N1_26 C13_26 52.3(7) . . . . ?
N2_3 P1 N1_3 C1_3 31.3(5) . . . . ?
N2_3 P1 N1_3 C3_3 170.1(6) . . . . ?
C1_3 N1_3 C3_3 C4_3 -68.4(8) . . . . ?
C1_3 N1_3 C3_3 C5_3 173.6(5) . . . . ?
C1_3 N1_3 C3_3 C6_3 53.3(8) . . . . ?
C2_3 N2_3 C7_3 C8_3 -71.9(9) . . . . ?
C2_3 N2_3 C7_3 C9_3 49.5(10) . . . . ?
C2_3 N2_3 C7_3 C10_3 168.4(7) . . . . ?
C3_3 N1_3 C1_3 C2_3 175.8(5) . . . . ?
C7_3 N2_3 C2_3 C1_3 156.5(6) . . . . ?
N1_4 P2 N1_24 C11_24 125.0(6) . . . . ?
N1_4 P2 N1_24 C13_24 -34.3(7) . . . . ?
N1_4 P2 N2_4 C2_4 -24.6(8) . . . . ?
N1_4 P2 N2_4 C7_4 -169.3(6) . . . . ?
N1_4 C1_4 C2_4 N2_4 -13.4(17) . . . . ?
N2_4 P2 N1_24 C11_24 -140.9(6) . . . . ?
N2_4 P2 N1_24 C13_24 59.8(6) . . . . ?
N2_4 P2 N1_4 C1_4 17.1(8) . . . . ?
N2_4 P2 N1_4 C3_4 178.5(7) . . . . ?
C1_4 N1_4 C3_4 C4_4 -52.1(12) . . . . ?
C1_4 N1_4 C3_4 C5_4 -171.6(9) . . . . ?
C1_4 N1_4 C3_4 C6_4 68.9(11) . . . . ?
C2_4 N2_4 C7_4 C8_4 -60.3(11) . . . . ?
C2_4 N2_4 C7_4 C9_4 61.7(11) . . . . ?
C2_4 N2_4 C7_4 C10_4 179.7(9) . . . . ?
C3_4 N1_4 C1_4 C2_4 -167.4(11) . . . . ?
C7_4 N2_4 C2_4 C1_4 173.1(10) . . . . ?
N1_5 P8 N8 Ce2 97.1(15) . . . . ?
N1_5 P8 N8 Cs2 -72.7(3) . . . . ?
N1_5 P8 N1_25 C11_25 34.3(6) . . . . ?
N1_5 P8 N1_25 C13_25 -145.6(6) . . . . ?
N1_5 P8 N2_5 Cs2 93.3(2) . . . . ?
N1_5 P8 N2_5 C2_5 -19.4(5) . . . . ?
N1_5 P8 N2_5 C7_5 -164.5(5) . . . . ?
N1_5 C1_5 C2_5 N2_5 -36.1(8) . . . . ?
N2_5 P8 N8 Ce2 -154.0(14) . . . . ?
N2_5 P8 N8 Cs2 36.3(4) . . . . ?
N2_5 P8 N1_25 C11_25 -61.6(6) . . . . ?
N2_5 P8 N1_25 C13_25 118.5(6) . . . . ?
N2_5 P8 N1_5 C1_5 -3.3(5) . . . . ?
N2_5 P8 N1_5 C3_5 -153.2(6) . . . . ?
N2_5 C7_5 C9_5 Cs2 46.7(5) . . . . ?
C1_5 N1_5 C3_5 C4_5 56.9(10) . . . . ?
C1_5 N1_5 C3_5 C5_5 -63.2(10) . . . . ?
C1_5 N1_5 C3_5 C6_5 175.4(6) . . . . ?
C2_5 N2_5 C7_5 C8_5 -55.4(9) . . . . ?
C2_5 N2_5 C7_5 C9_5 64.5(8) . . . . ?
C2_5 N2_5 C7_5 C10_5 -176.7(7) . . . . ?
C3_5 N1_5 C1_5 C2_5 175.5(6) . . . . ?
C7_5 N2_5 C2_5 C1_5 -176.6(6) . . . . ?
C8_5 C7_5 C9_5 Cs2 168.7(6) . . . . ?
C10_5 C7_5 C9_5 Cs2 -74.1(6) . . . . ?
N1_6 P5 N1_20 C11_20 120.5(6) . . . . ?
N1_6 P5 N1_20 C13_20 -52.7(6) . . . . ?
N1_6 P5 N2_6 C2_6 -4.3(5) . . . . ?
N1_6 P5 N2_6 C7_6 178.2(6) . . . . ?
N1_6 C1_6 C2_6 N2_6 35.0(7) . . . . ?
N2_6 P5 N1_20 C11_20 -144.0(6) . . . . ?
N2_6 P5 N1_20 C13_20 42.7(6) . . . . ?
N2_6 P5 N1_6 C1_6 25.9(5) . . . . ?
N2_6 P5 N1_6 C3_6 165.3(6) . . . . ?
C1_6 N1_6 C3_6 C4_6 -63.6(8) . . . . ?
C1_6 N1_6 C3_6 C5_6 179.6(5) . . . . ?
C1_6 N1_6 C3_6 C6_6 57.5(7) . . . . ?
C2_6 N2_6 C7_6 C8_6 -72.3(8) . . . . ?
C2_6 N2_6 C7_6 C9_6 48.8(9) . . . . ?
C2_6 N2_6 C7_6 C10_6 168.5(6) . . . . ?
C3_6 N1_6 C1_6 C2_6 178.7(5) . . . . ?
C7_6 N2_6 C2_6 C1_6 160.5(6) . . . . ?
N1_7 P7 N7 Ce2 94.2(14) . . . . ?
N1_7 P7 N7 Cs2 -69.9(3) . . . . ?
N1_7 P7 N1_22 C11_22 -141.4(6) . . . . ?
N1_7 P7 N1_22 C13_22 36.9(6) . . . . ?
N1_7 P7 N2_7 Cs2 90.3(2) . . . . ?
N1_7 P7 N2_7 C2_7 -18.1(5) . . . . ?
N1_7 P7 N2_7 C7_7 -166.1(5) . . . . ?
N1_7 C1_7 C2_7 N2_7 -37.4(8) . . . . ?
N2_7 P7 N7 Ce2 -157.3(13) . . . . ?
N2_7 P7 N7 Cs2 38.6(3) . . . . ?
N2_7 P7 N1_22 C11_22 122.6(6) . . . . ?
N2_7 P7 N1_22 C13_22 -59.1(6) . . . . ?
N2_7 P7 N1_7 C1_7 -5.6(5) . . . . ?
N2_7 P7 N1_7 C3_7 -158.3(6) . . . . ?
C1_7 N1_7 C3_7 C4_7 -58.4(9) . . . . ?
C1_7 N1_7 C3_7 C5_7 -179.6(7) . . . . ?
C1_7 N1_7 C3_7 C6_7 62.5(10) . . . . ?
C2_7 N2_7 C7_7 C8_7 -55.6(9) . . . . ?
C2_7 N2_7 C7_7 C9_7 63.1(8) . . . . ?
C2_7 N2_7 C7_7 C10_7 -177.5(6) . . . . ?
C3_7 N1_7 C1_7 C2_7 -178.8(6) . . . . ?
C7_7 N2_7 C2_7 C1_7 -173.9(6) . . . . ?
N1_15 P6 N1_21 C11_21 124.1(6) . . . . ?
N1_15 P6 N1_21 C13_21 -51.4(6) . . . . ?
N1_15 P6 N2_15 C2_15 -17.4(7) . . . . ?
N1_15 P6 N2_15 C7_15 -172.3(7) . . . . ?
N1_15 C1_15 C2_15 N2_15 10.1(14) . . . . ?
N2_15 P6 N1_21 C11_21 -141.7(6) . . . . ?
N2_15 P6 N1_21 C13_21 42.8(6) . . . . ?
N2_15 P6 N1_15 C1_15 23.3(8) . . . . ?
N2_15 P6 N1_15 C3_15 168.0(6) . . . . ?
C1_15 N1_15 C3_15 C4_15 -60.4(10) . . . . ?
C1_15 N1_15 C3_15 C5_15 -177.9(9) . . . . ?
C1_15 N1_15 C3_15 C6_15 62.4(10) . . . . ?
C2_15 N2_15 C7_15 C8_15 -68.5(10) . . . . ?
C2_15 N2_15 C7_15 C9_15 53.2(10) . . . . ?
C2_15 N2_15 C7_15 C10_15 171.7(8) . . . . ?
C3_15 N1_15 C1_15 C2_15 -170.3(9) . . . . ?
C7_15 N2_15 C2_15 C1_15 163.8(9) . . . . ?
N1_14 P4 N4 Ce1 20.6(13) . . . . ?
N1_14 P4 N4 Cs1 178.1(2) . . . . ?
N1_14 P4 N1_2 C1_2 -127.9(5) . . . . ?
N1_14 P4 N1_2 C3_2 85.4(6) . . . . ?
N1_14 P4 N2_2 Cs1 -169.0(2) . . . . ?
N1_14 P4 N2_2 C2_2 102.1(5) . . . . ?
N1_14 P4 N2_2 C7_2 -70.1(7) . . . . ?
C11_14 N1_14 C13_14 C14_14 -57.6(11) . . . . ?
C13_14 N1_14 C11_14 C12_14 -48.8(11) . . . . ?
N1_1 P3 N3 Ce1 163.7(14) . . . . ?
N1_1 P3 N3 Cs1 -32.2(3) . . . . ?
N1_1 P3 N1_23 C11_23 -124.0(6) . . . . ?
N1_1 P3 N1_23 C13_23 56.3(7) . . . . ?
N1_1 P3 N2_1 C2_1 13.4(6) . . . . ?
N1_1 P3 N2_1 C7_1 160.1(6) . . . . ?
N1_1 C1_1 C2_1 N2_1 40.7(9) . . . . ?
N1_1 C3_1 C5_1 Cs1 42.3(5) . . . . ?
N2_1 P3 N3 Ce1 -88.2(15) . . . . ?
N2_1 P3 N3 Cs1 76.0(4) . . . . ?
N2_1 P3 N1_23 C11_23 140.8(6) . . . . ?
N2_1 P3 N1_23 C13_23 -38.9(6) . . . . ?
N2_1 P3 N1_1 Cs1 -96.7(2) . . . . ?
N2_1 P3 N1_1 C1_1 11.9(6) . . . . ?
N2_1 P3 N1_1 C3_1 159.4(6) . . . . ?
C1_1 N1_1 C3_1 C4_1 -55.7(9) . . . . ?
C1_1 N1_1 C3_1 C5_1 -173.3(7) . . . . ?
C1_1 N1_1 C3_1 C6_1 64.0(10) . . . . ?
C2_1 N2_1 C7_1 C8_1 -60.8(10) . . . . ?
C2_1 N2_1 C7_1 C9_1 59.7(9) . . . . ?
C2_1 N2_1 C7_1 C10_1 -179.7(7) . . . . ?
C3_1 N1_1 C1_1 C2_1 177.3(7) . . . . ?
C4_1 C3_1 C5_1 Cs1 -75.3(6) . . . . ?
C6_1 C3_1 C5_1 Cs1 167.0(5) . . . . ?
C7_1 N2_1 C2_1 C1_1 177.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7720(7)
2 0.2280(7)

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

data_cerb_a900
_database_code_depnum_ccdc_archive 'CCDC 2248375'
loop_
_audit_author_name
_audit_author_address
'John Bacsa' 'Emory University'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8280(10)
_cell_length_b                   13.9994(10)
_cell_length_c                   23.9161(17)
_cell_angle_alpha                95.768(3)
_cell_angle_beta                 105.731(3)
_cell_angle_gamma                108.564(3)
_cell_volume                     4135.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.392
_cell_measurement_theta_min      2.508
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
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

_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13918
_reflns_number_total             15631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.088
_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
_refine_special_details          
;
 Refined as a 2-component twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8877(16)
2 0.1123(16)

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

data_ab-b174
_database_code_depnum_ccdc_archive 'CCDC 2248374'
loop_
_audit_author_name
_audit_author_address
'John Bacsa' 'Emory University'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H128 Ce N16 Na P4), C4 H10 O'
_chemical_formula_sum            'C116 H266 Ce2 N32 Na2 O P8'
_chemical_formula_weight         2699.57
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1551(7)
_cell_length_b                   23.2285(12)
_cell_length_c                   22.8762(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.179(2)
_cell_angle_gamma                90
_cell_volume                     7425.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.303
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.6392
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0981 after correction.
The Ratio of minimum to maximum transmission is 0.8847.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.1810
-1.00 1.00 -1.00 0.1810
0.00 0.00 1.00 0.1190
0.00 0.00 -1.00 0.1510
1.00 0.00 0.00 0.1830
1.00 0.00 -1.00 0.1620
-1.00 0.00 1.00 0.1480
1.00 -1.00 2.00 0.1770
2.00 -1.00 -1.00 0.1570
-2.00 1.00 2.00 0.1590
1.00 -1.00 -2.00 0.1530
-1.00 1.00 2.00 0.1440
-1.00 1.00 1.00 0.1640
1.00 -2.00 -2.00 0.1410
-1.00 2.00 2.00 0.1420
0.00 -1.00 -1.00 0.0890
0.00 1.00 1.00 0.1140
-1.00 2.00 1.00 0.1640
-1.00 -1.00 -1.00 0.0850
1.00 -2.00 2.00 0.1810
-1.00 2.00 -2.00 0.1770
-1.00 -1.00 -2.00 0.0890
-1.00 -2.00 -2.00 0.0780
1.00 2.00 2.00 0.1750
1.00 -1.00 0.00 0.1660
-1.00 -2.00 0.00 0.0780
1.00 2.00 0.00 0.2340
1.00 2.00 -1.00 0.2300
2.00 -1.00 0.00 0.1440
-1.00 -2.00 2.00 0.1190
1.00 2.00 -2.00 0.2270
0.00 1.00 -2.00 0.1780

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.228
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            225204
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.701
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19522
_reflns_number_total             22555
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_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)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00088(10)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         22555
_refine_ls_number_restraints     2567
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+18.6239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N3A, N3B}
{N4A, N4B}
{N1A, N1B}
{N2A, N2B}
2. Restrained distances
 O1S_1-C1S_1
 2.3917 with sigma of 0.004
 O1S_1-C3S_1 = O1S_1-C2S_1
 1.4204 with sigma of 0.002
 C4S_1-C3S_1 = C2S_1-C1S_1
 1.5202 with sigma of 0.002
 C2S_1-C3S_1
 2.3753 with sigma of 0.004
 P1B-N6B \\sim P1A-N6A \\sim P1B-N5B \\sim P1A-N5A
 with sigma of 0.002
 N9A-C17A \\sim N9B-C17B \\sim N8A-C21A \\sim N8B-C21B
 with sigma of 0.02
 N8B-C15B \\sim N8A-C15A \\sim N9B-C16B \\sim N9A-C16A
 with sigma of 0.02
 C34A-C31A \\sim C32A-C31A \\sim C33A-C31A \\sim C37A-C35A \\sim C38A-C35A
\\sim C36A-C35A
 with sigma of 0.01
 C36A-C35A \\sim C38A-C35A \\sim C37A-C35A
 with sigma of 0.01
 N11B-C35B \\sim N12B-C31B
 with sigma of 0.002
 C38B-C36B \\sim C36B-C37B \\sim C38B-C37B
 with sigma of 0.002
 O1S_1-C4S_1 \\sim O1S_1-C1S_1
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C1S_1 \\sim C4S_1: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C2S_1 \\sim C3S_1: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C42B) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C56B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(C2B) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C3B) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C5A)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C55A) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C56B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C41B) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C26B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N16B) \\sim Ueq, Uanis(N11B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N13B) \\sim Ueq, Uanis(N11B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(Na1B) = Uanis(Na1A)
Uanis(P1B) = Uanis(P1A)
Uanis(N1A) = Uanis(N1B)
Uanis(N5A) = Uanis(N5B)
Uanis(N6A) = Uanis(N6B)
Uanis(N7A) = Uanis(N7B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C10B)
Uanis(C9A) = Uanis(C8B)
Uanis(C10A) = Uanis(C9B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(P2A) = Uanis(P2B)
Uanis(N2A) = Uanis(N2B)
Uanis(N8A) = Uanis(N8B)
Uanis(N9A) = Uanis(N9B)
Uanis(N10A) = Uanis(N10B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(P4A) = Uanis(P4B)
Uanis(N4A) = Uanis(N4B)
Uanis(N15A) = Uanis(N15B)
Uanis(N14A) = Uanis(N14B)
Uanis(N16A) = Uanis(N16B)
Uanis(C44A) = Uanis(C44B)
Uanis(C43A) = Uanis(C43B)
Uanis(C45A) = Uanis(C45B)
Uanis(C46A) = Uanis(C46B)
Uanis(C47A) = Uanis(C47B)
Uanis(C48A) = Uanis(C48B)
Uanis(C49A) = Uanis(C49B)
Uanis(C52A) = Uanis(C52B)
Uanis(C50A) = Uanis(C50B)
Uanis(C51A) = Uanis(C51B)
Uanis(C55A) = Uanis(C55B)
Uanis(C56A) = Uanis(C56B)
Uanis(C53A) = Uanis(C53B)
Uanis(C54A) = Uanis(C54B)
Uanis(P3A) = Uanis(P3B)
Uanis(N3A) = Uanis(N3B)
Uanis(N12A) = Uanis(N12B)
Uanis(N11A) = Uanis(N11B)
Uanis(N13A) = Uanis(N13B)
Uanis(C30A) = Uanis(C30B)
Uanis(C29A) = Uanis(C29B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C38A) = Uanis(C36B)
Uanis(C36A) = Uanis(C37B)
Uanis(C37A) = Uanis(C38B)
Uanis(C41A) = Uanis(C41B)
Uanis(C42A) = Uanis(C42B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
Uanis(C37B) = Uanis(C36B) = Uanis(C38B)
4. Rigid body (RIGU) restrains
 Ce1, N3B, N4B, N1A, N2A, Na1A, P3B, P4B, P1A, P2A, N8A, N5A, C8A, C22A, N13B,
 N11B, N12B, N15B, N14B, N16B, N7A, N6A, N10A, N9A, C15A, C21A, C1A, C7A, C41B,
 C39B, C29B, C35B, C30B, C31B, C44B, C45B, C43B, C49B, C55B, C53B, C13A, C11A,
 C2A, C3A, C27A, C25A, C16A, C17A, C24A, C23A, C9A, C10A, C42B, C40B, C38B,
 C37B, C36B, C32B, C33B, C34B, C46B, C47B, C48B, C52B, C50B, C51B, C56B, C54B,
 C14A, C12A, C4A, C5A, C6A, C28A, C26A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N5B, Ce1, N3A, N4A, N1B, N2B, Na1B, P3A, P4A, P1B, P2B, C22B, C10B, N12A,
 N11A, N13A, N15A, N14A, N16A, N7B, N6B, N10B, N9B, N8B, C1B, C7B, C21B, C30A,
 C31A, C29A, C35A, C41A, C39A, C44A, C45A, C43A, C49A, C55A, C53A, C13B, C11B,
 C2B, C3B, C27B, C25B, C16B, C17B, C15B, C8B, C9B, C23B, C24B, C32A, C33A, C34A,
  C37A, C36A, C38A, C42A, C40A, C46A, C47A, C48A, C52A, C50A, C51A, C56A, C54A,
 C14B, C12B, C4B, C5B, C6B, C28B, C26B, C18B, C19B, C20B
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 P4B, N4B, N15B, N14B, N16B, C44B, C43B, C45B, C46B, C47B, C48B, C49B, C52B,
 C50B, C51B, C55B, C56B, C53B, C54B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 P3B, N3B, N12B, N11B, N13B, C30B, C29B, C31B, C32B, C33B, C34B, C35B, C36B,
 C37B, C38B, C41B, C42B, C39B, C40B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 O1S_1, C1S_1, C2S_1, C3S_1, C4S_1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.004
as in
{P2A, N2A, N8A, N9A, N10A, C15A, C16A, C21A, C22A, C23A, C24A, C17A, C18A,
C19A, C20A, C27A, C28A, C25A, C26A}
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P4B, N4B, N15B, N14B, N16B, C44B, C43B, C45B, C46B, C47B, C48B, C49B, C52B,
C50B, C51B, C55B, C56B, C53B, C54B}
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P2B, N2B, N8B, N9B, N10B, C15B, C16B, C21B, C22B, C23B, C24B, C17B, C18B,
C19B, C20B, C27B, C28B, C25B, C26B}
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P3B, N3B, N12B, N11B, N13B, C30B, C29B, C31B, C32B, C33B, C34B, C35B, C36B,
C37B, C38B, C41B, C42B, C39B, C40B}
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.004
as in
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B}
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P3A, N3A, N12A, N11A, N13A, C30A, C29A, C31A, C32A, C33A, C34A, C35A, C38A,
C36A, C37A, C41A, C42A, C39A, C40A}
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.004
as in
{P4A, N4A, N15A, N14A, N16A, C44A, C43A, C45A, C46A, C47A, C48A, C49A, C52A,
C50A, C51A, C55A, C56A, C53A, C54A}
6. Others
 Fixed Sof: Na1A(0.5) P1A(0.5) N1A(0.5) N5A(0.5) N6A(0.5) N7A(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C7A(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C3A(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) H5AC(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C13A(0.5)
 H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C11A(0.5)
 H11A(0.5) H11B(0.5) C12A(0.5) H12A(0.5) H12B(0.5) H12C(0.5) P2A(0.5) N2A(0.5)
 N8A(0.5) N9A(0.5) N10A(0.5) C15A(0.5) H15A(0.5) H15B(0.5) C16A(0.5) H16A(0.5)
 H16B(0.5) C21A(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23A(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C24A(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C17A(0.5) C18A(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19A(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C27A(0.5)
 H27A(0.5) H27B(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C25A(0.5)
 H25A(0.5) H25B(0.5) C26A(0.5) H26A(0.5) H26B(0.5) H26C(0.5) P4A(0.5) N4A(0.5)
 N15A(0.5) N14A(0.5) N16A(0.5) C44A(0.5) H44A(0.5) H44B(0.5) C43A(0.5)
 H43A(0.5) H43B(0.5) C45A(0.5) C46A(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
 C47A(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48A(0.5) H48A(0.5) H48B(0.5)
 H48C(0.5) C49A(0.5) C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C50A(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) C51A(0.5) H51A(0.5) H51B(0.5) H51C(0.5)
 C55A(0.5) H55A(0.5) H55B(0.5) C56A(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C53A(0.5) H53A(0.5) H53B(0.5) C54A(0.5) H54A(0.5) H54B(0.5) H54C(0.5) P3A(0.5)
 N3A(0.5) N12A(0.5) N11A(0.5) N13A(0.5) C30A(0.5) H30A(0.5) H30B(0.5) C29A(0.5)
 H29A(0.5) H29B(0.5) C31A(0.5) C32A(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34A(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) C35A(0.5) C38A(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C36A(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) C42A(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 C39A(0.5) H39A(0.5) H39B(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5) P1B(0.5)
 N1B(0.5) N5B(0.5) N6B(0.5) N7B(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C2B(0.5)
 H2BA(0.5) H2BB(0.5) C7B(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C3B(0.5)
 C4B(0.5) H4BA(0.5) H4BB(0.5) H4BC(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) H5BC(0.5)
 C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C13B(0.5) H13C(0.5) H13D(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C11B(0.5) H11C(0.5) H11D(0.5) C12B(0.5)
 H12D(0.5) H12E(0.5) H12F(0.5) P2B(0.5) N2B(0.5) N8B(0.5) N9B(0.5) N10B(0.5)
 C15B(0.5) H15C(0.5) H15D(0.5) C16B(0.5) H16C(0.5) H16D(0.5) C21B(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C23B(0.5) H23D(0.5) H23E(0.5)
 H23F(0.5) C24B(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C17B(0.5) C18B(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C19B(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
 C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C27B(0.5) H27C(0.5) H27D(0.5)
 C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C25B(0.5) H25C(0.5) H25D(0.5)
 C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5) P4B(0.5) N4B(0.5) N15B(0.5) N14B(0.5)
 N16B(0.5) C44B(0.5) H44C(0.5) H44D(0.5) C43B(0.5) H43C(0.5) H43D(0.5)
 C45B(0.5) C46B(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C47B(0.5) H47D(0.5)
 H47E(0.5) H47F(0.5) C48B(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C49B(0.5)
 C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) C50B(0.5) H50D(0.5) H50E(0.5)
 H50F(0.5) C51B(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C55B(0.5) H55C(0.5)
 H55D(0.5) C56B(0.5) H56D(0.5) H56E(0.5) H56F(0.5) C53B(0.5) H53C(0.5)
 H53D(0.5) C54B(0.5) H54D(0.5) H54E(0.5) H54F(0.5) P3B(0.5) N3B(0.5) N12B(0.5)
 N11B(0.5) N13B(0.5) C30B(0.5) H30C(0.5) H30D(0.5) C29B(0.5) H29C(0.5)
 H29D(0.5) C31B(0.5) C32B(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C33B(0.5)
 H33D(0.5) H33E(0.5) H33F(0.5) C34B(0.5) H34D(0.5) H34E(0.5) H34F(0.5)
 C35B(0.5) C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C37B(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5) C38B(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C41B(0.5)
 H41C(0.5) H41D(0.5) C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C39B(0.5)
 H39C(0.5) H39D(0.5) C40B(0.5) H40D(0.5) H40E(0.5) H40F(0.5) Na1B(0.5) O1S(0.5)
 C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5)
 H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C13A(H13A,H13B), C11A(H11A,H11B), C15A(H15A,
 H15B), C16A(H16A,H16B), C27A(H27A,H27B), C25A(H25A,H25B), C44A(H44A,H44B),
 C43A(H43A,H43B), C55A(H55A,H55B), C53A(H53A,H53B), C30A(H30A,H30B), C29A(H29A,
 H29B), C41A(H41A,H41B), C39A(H39A,H39B), C1B(H1BA,H1BB), C2B(H2BA,H2BB),
 C13B(H13C,H13D), C11B(H11C,H11D), C15B(H15C,H15D), C16B(H16C,H16D), C27B(H27C,
 H27D), C25B(H25C,H25D), C44B(H44C,H44D), C43B(H43C,H43D), C55B(H55C,H55D),
 C53B(H53C,H53D), C30B(H30C,H30D), C29B(H29C,H29D), C41B(H41C,H41D), C39B(H39C,
 H39D), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
7.b Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
7.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C4A(H4AA,H4AB,
 H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C14A(H14A,H14B,H14C),
 C12A(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C),
 C28A(H28A,H28B,H28C), C26A(H26A,H26B,H26C), C46A(H46A,H46B,H46C), C47A(H47A,
 H47B,H47C), C48A(H48A,H48B,H48C), C52A(H52A,H52B,H52C), C50A(H50A,H50B,H50C),
 C51A(H51A,H51B,H51C), C56A(H56A,H56B,H56C), C54A(H54A,H54B,H54C), C32A(H32A,
 H32B,H32C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C38A(H38A,H38B,H38C),
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C42A(H42A,H42B,H42C), C40A(H40A,
 H40B,H40C), C10B(H10D,H10E,H10F), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C14B(H14D,H14E,
 H14F), C12B(H12D,H12E,H12F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F),
 C24B(H24D,H24E,H24F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F), C28B(H28D,H28E,H28F), C26B(H26D,H26E,H26F), C46B(H46D,H46E,H46F),
 C47B(H47D,H47E,H47F), C48B(H48D,H48E,H48F), C52B(H52D,H52E,H52F), C50B(H50D,
 H50E,H50F), C51B(H51D,H51E,H51F), C56B(H56D,H56E,H56F), C54B(H54D,H54E,H54F),
 C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C34B(H34D,H34E,H34F), C36B(H36D,
 H36E,H36F), C37B(H37D,H37E,H37F), C38B(H38D,H38E,H38F), C42B(H42D,H42E,H42F),
 C40B(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41182(2) 0.36341(2) 0.70644(2) 0.00987(4) Uani 1 1 d . . . . .
Na1A Na 0.5241(5) 0.4039(2) 0.8411(3) 0.0193(6) Uani 0.5 1 d . . P A 1
P1A P 0.42317(15) 0.29657(9) 0.86325(6) 0.01398(15) Uani 0.5 1 d D . P A 1
N1A N 0.41852(12) 0.32683(7) 0.80323(6) 0.0168(3) Uani 0.5 1 d D . P A 1
N5A N 0.4656(2) 0.33695(13) 0.92449(9) 0.0184(3) Uani 0.5 1 d D . P A 1
N6A N 0.5067(2) 0.24369(11) 0.88323(11) 0.0184(3) Uani 0.5 1 d D . P A 1
N7A N 0.3179(2) 0.26806(19) 0.87267(15) 0.0181(3) Uani 0.5 1 d D . P A 1
C1A C 0.5352(3) 0.30525(19) 0.96641(12) 0.0196(5) Uani 0.5 1 d D U P A 1
H1AA H 0.502904 0.284757 0.995652 0.024 Uiso 0.5 1 calc R U P A 1
H1AB H 0.583421 0.331784 0.987850 0.024 Uiso 0.5 1 calc R U P A 1
C2A C 0.5819(2) 0.26292(19) 0.92987(16) 0.0206(5) Uani 0.5 1 d D U P A 1
H2AA H 0.634076 0.281714 0.912816 0.025 Uiso 0.5 1 calc R U P A 1
H2AB H 0.608876 0.229984 0.954508 0.025 Uiso 0.5 1 calc R U P A 1
C7A C 0.4103(2) 0.38240(13) 0.94924(13) 0.0209(4) Uani 0.5 1 d D . P A 1
C8A C 0.3443(3) 0.4136(2) 0.90010(18) 0.0229(5) Uani 0.5 1 d D . P A 1
H8AA H 0.381520 0.427119 0.870165 0.034 Uiso 0.5 1 calc R U P A 1
H8AB H 0.314666 0.446539 0.916833 0.034 Uiso 0.5 1 calc R U P A 1
H8AC H 0.294366 0.387082 0.881735 0.034 Uiso 0.5 1 calc R U P A 1
C9A C 0.4798(3) 0.42743(18) 0.9823(2) 0.0267(7) Uani 0.5 1 d D . P A 1
H9AA H 0.517804 0.409485 1.017122 0.040 Uiso 0.5 1 calc R U P A 1
H9AB H 0.443000 0.459584 0.994969 0.040 Uiso 0.5 1 calc R U P A 1
H9AC H 0.522506 0.441742 0.955838 0.040 Uiso 0.5 1 calc R U P A 1
C10A C 0.3501(4) 0.3573(2) 0.9932(2) 0.0249(6) Uani 0.5 1 d D . P A 1
H10A H 0.299681 0.332802 0.971941 0.037 Uiso 0.5 1 calc R U P A 1
H10B H 0.321049 0.388788 1.012675 0.037 Uiso 0.5 1 calc R U P A 1
H10C H 0.391176 0.334424 1.023014 0.037 Uiso 0.5 1 calc R U P A 1
C3A C 0.5328(3) 0.20113(14) 0.83987(14) 0.0207(4) Uani 0.5 1 d D U P A 1
C4A C 0.6039(4) 0.2292(3) 0.8039(2) 0.0230(6) Uani 0.5 1 d D . P A 1
H4AA H 0.574855 0.263775 0.783963 0.034 Uiso 0.5 1 calc R U P A 1
H4AB H 0.619515 0.201882 0.774229 0.034 Uiso 0.5 1 calc R U P A 1
H4AC H 0.662472 0.239896 0.830579 0.034 Uiso 0.5 1 calc R U P A 1
C5A C 0.4447(4) 0.1833(3) 0.7963(2) 0.0241(5) Uani 0.5 1 d D U P A 1
H5AA H 0.394084 0.171014 0.818155 0.036 Uiso 0.5 1 calc R U P A 1
H5AB H 0.461358 0.151381 0.771807 0.036 Uiso 0.5 1 calc R U P A 1
H5AC H 0.422113 0.216042 0.770818 0.036 Uiso 0.5 1 calc R U P A 1
C6A C 0.5788(5) 0.14908(19) 0.8719(2) 0.0239(6) Uani 0.5 1 d D . P A 1
H6AA H 0.638628 0.160483 0.896917 0.036 Uiso 0.5 1 calc R U P A 1
H6AB H 0.592354 0.120376 0.842989 0.036 Uiso 0.5 1 calc R U P A 1
H6AC H 0.535228 0.132548 0.896709 0.036 Uiso 0.5 1 calc R U P A 1
C13A C 0.2363(3) 0.2694(3) 0.82464(17) 0.0200(5) Uani 0.5 1 d D . P A 1
H13A H 0.232212 0.231996 0.803643 0.024 Uiso 0.5 1 calc R U P A 1
H13B H 0.247302 0.299637 0.795972 0.024 Uiso 0.5 1 calc R U P A 1
C14A C 0.1415(3) 0.2811(6) 0.8457(3) 0.0245(9) Uani 0.5 1 d D . P A 1
H14A H 0.091011 0.285716 0.811392 0.037 Uiso 0.5 1 calc R U P A 1
H14B H 0.146708 0.316323 0.869525 0.037 Uiso 0.5 1 calc R U P A 1
H14C H 0.125754 0.248630 0.869826 0.037 Uiso 0.5 1 calc R U P A 1
C11A C 0.3076(4) 0.2303(2) 0.9229(2) 0.0184(7) Uani 0.5 1 d D . P A 1
H11A H 0.254864 0.245107 0.942308 0.022 Uiso 0.5 1 calc R U P A 1
H11B H 0.367159 0.232309 0.952097 0.022 Uiso 0.5 1 calc R U P A 1
C12A C 0.2875(11) 0.1678(2) 0.9065(4) 0.0270(15) Uani 0.5 1 d D . P A 1
H12A H 0.232924 0.165454 0.874357 0.041 Uiso 0.5 1 calc R U P A 1
H12B H 0.272593 0.146843 0.941118 0.041 Uiso 0.5 1 calc R U P A 1
H12C H 0.343958 0.150674 0.893588 0.041 Uiso 0.5 1 calc R U P A 1
P2A P 0.58366(14) 0.49045(7) 0.76157(10) 0.01358(12) Uani 0.5 1 d D . P A 1
N2A N 0.52366(12) 0.43667(6) 0.74334(8) 0.0178(3) Uani 0.5 1 d D . P A 1
N8A N 0.6520(2) 0.48631(15) 0.83064(15) 0.0217(2) Uani 0.5 1 d D . P A 1
N9A N 0.5324(3) 0.55342(11) 0.77942(15) 0.0263(4) Uani 0.5 1 d D . P A 1
N10A N 0.6520(3) 0.50924(15) 0.71111(19) 0.0216(3) Uani 0.5 1 d D . P A 1
C15A C 0.6467(3) 0.5393(2) 0.8647(2) 0.0256(5) Uani 0.5 1 d D . P A 1
H15A H 0.697331 0.566699 0.857635 0.031 Uiso 0.5 1 calc R U P A 1
H15B H 0.654207 0.530884 0.907575 0.031 Uiso 0.5 1 calc R U P A 1
C16A C 0.5487(4) 0.5638(2) 0.84258(17) 0.0281(7) Uani 0.5 1 d D . P A 1
H16A H 0.499520 0.544249 0.861693 0.034 Uiso 0.5 1 calc R U P A 1
H16B H 0.547037 0.605547 0.851027 0.034 Uiso 0.5 1 calc R U P A 1
C21A C 0.7382(2) 0.45072(16) 0.84910(16) 0.0267(3) Uani 0.5 1 d D . P A 1
C22A C 0.7420(4) 0.39959(18) 0.8077(2) 0.0262(6) Uani 0.5 1 d D . P A 1
H22A H 0.796738 0.375125 0.823101 0.039 Uiso 0.5 1 calc R U P A 1
H22B H 0.748858 0.413545 0.768209 0.039 Uiso 0.5 1 calc R U P A 1
H22C H 0.682768 0.377223 0.805319 0.039 Uiso 0.5 1 calc R U P A 1
C23A C 0.7371(5) 0.4271(3) 0.91232(18) 0.0332(5) Uani 0.5 1 d D . P A 1
H23A H 0.741401 0.459168 0.940413 0.050 Uiso 0.5 1 calc R U P A 1
H23B H 0.791774 0.401218 0.923370 0.050 Uiso 0.5 1 calc R U P A 1
H23C H 0.677521 0.405834 0.913168 0.050 Uiso 0.5 1 calc R U P A 1
C24A C 0.8300(3) 0.4862(2) 0.8507(4) 0.0333(6) Uani 0.5 1 d D . P A 1
H24A H 0.830796 0.503677 0.811818 0.050 Uiso 0.5 1 calc R U P A 1
H24B H 0.885766 0.461063 0.860765 0.050 Uiso 0.5 1 calc R U P A 1
H24C H 0.831920 0.516575 0.880645 0.050 Uiso 0.5 1 calc R U P A 1
C17A C 0.4491(3) 0.58107(15) 0.74309(17) 0.0337(5) Uani 0.5 1 d D . P A 1
C18A C 0.3574(3) 0.5651(3) 0.7683(3) 0.0396(6) Uani 0.5 1 d D . P A 1
H18A H 0.349712 0.523169 0.767918 0.059 Uiso 0.5 1 calc R U P A 1
H18B H 0.301755 0.582790 0.743929 0.059 Uiso 0.5 1 calc R U P A 1
H18C H 0.362679 0.579240 0.809069 0.059 Uiso 0.5 1 calc R U P A 1
C19A C 0.4355(5) 0.5602(3) 0.67914(18) 0.0364(6) Uani 0.5 1 d D . P A 1
H19A H 0.494503 0.566620 0.662769 0.055 Uiso 0.5 1 calc R U P A 1
H19B H 0.382900 0.581584 0.655696 0.055 Uiso 0.5 1 calc R U P A 1
H19C H 0.420232 0.519035 0.677820 0.055 Uiso 0.5 1 calc R U P A 1
C20A C 0.4608(4) 0.64574(15) 0.7450(3) 0.0374(6) Uani 0.5 1 d D . P A 1
H20A H 0.463271 0.659264 0.785799 0.056 Uiso 0.5 1 calc R U P A 1
H20B H 0.406478 0.663673 0.719610 0.056 Uiso 0.5 1 calc R U P A 1
H20C H 0.520329 0.656215 0.730855 0.056 Uiso 0.5 1 calc R U P A 1
C27A C 0.6678(4) 0.4686(2) 0.6649(2) 0.0250(5) Uani 0.5 1 d D . P A 1
H27A H 0.655268 0.429241 0.678318 0.030 Uiso 0.5 1 calc R U P A 1
H27B H 0.735981 0.470486 0.660067 0.030 Uiso 0.5 1 calc R U P A 1
C28A C 0.6067(9) 0.4786(7) 0.6049(3) 0.0344(10) Uani 0.5 1 d D . P A 1
H28A H 0.623434 0.450197 0.576560 0.052 Uiso 0.5 1 calc R U P A 1
H28B H 0.618420 0.517441 0.590976 0.052 Uiso 0.5 1 calc R U P A 1
H28C H 0.538994 0.474551 0.608498 0.052 Uiso 0.5 1 calc R U P A 1
C25A C 0.7154(3) 0.55969(18) 0.7186(2) 0.0223(7) Uani 0.5 1 d D . P A 1
H25A H 0.782520 0.546029 0.723852 0.027 Uiso 0.5 1 calc R U P A 1
H25B H 0.706402 0.579721 0.755523 0.027 Uiso 0.5 1 calc R U P A 1
C26A C 0.7010(6) 0.6029(3) 0.6685(4) 0.0374(16) Uani 0.5 1 d D . P A 1
H26A H 0.720404 0.585645 0.633098 0.056 Uiso 0.5 1 calc R U P A 1
H26B H 0.739970 0.637152 0.679926 0.056 Uiso 0.5 1 calc R U P A 1
H26C H 0.633361 0.613810 0.659847 0.056 Uiso 0.5 1 calc R U P A 1
P4A P 0.50065(18) 0.25366(8) 0.60291(9) 0.01865(16) Uani 0.5 1 d D . P A 2
N4A N 0.45865(14) 0.29793(7) 0.64084(8) 0.0227(3) Uani 0.5 1 d D . P A 2
N15A N 0.4496(2) 0.18656(10) 0.59475(18) 0.0226(4) Uani 0.5 1 d D . P A 2
N14A N 0.61136(19) 0.22503(13) 0.6268(2) 0.0271(4) Uani 0.5 1 d D . P A 2
N16A N 0.5032(4) 0.27821(14) 0.53392(12) 0.0283(4) Uani 0.5 1 d D . P A 2
C44A C 0.5129(3) 0.14263(14) 0.6252(3) 0.0263(9) Uani 0.5 1 d D . P A 2
H44A H 0.501141 0.104954 0.605118 0.032 Uiso 0.5 1 calc R U P A 2
H44B H 0.502534 0.138537 0.666775 0.032 Uiso 0.5 1 calc R U P A 2
C43A C 0.6134(3) 0.16313(14) 0.6227(3) 0.0260(9) Uani 0.5 1 d D . P A 2
H43A H 0.658707 0.146803 0.656028 0.031 Uiso 0.5 1 calc R U P A 2
H43B H 0.633636 0.151133 0.585080 0.031 Uiso 0.5 1 calc R U P A 2
C45A C 0.3452(3) 0.17707(17) 0.5900(2) 0.0231(5) Uani 0.5 1 d D . P A 2
C46A C 0.2906(4) 0.2238(3) 0.5516(4) 0.0266(5) Uani 0.5 1 d D . P A 2
H46A H 0.221669 0.218586 0.550831 0.040 Uiso 0.5 1 calc R U P A 2
H46B H 0.305079 0.221070 0.511194 0.040 Uiso 0.5 1 calc R U P A 2
H46C H 0.309824 0.261760 0.568040 0.040 Uiso 0.5 1 calc R U P A 2
C47A C 0.3157(5) 0.1801(3) 0.6521(3) 0.0240(5) Uani 0.5 1 d D . P A 2
H47A H 0.332289 0.217951 0.669632 0.036 Uiso 0.5 1 calc R U P A 2
H47B H 0.349437 0.150101 0.677453 0.036 Uiso 0.5 1 calc R U P A 2
H47C H 0.246463 0.174029 0.648661 0.036 Uiso 0.5 1 calc R U P A 2
C48A C 0.3170(5) 0.1181(2) 0.5630(2) 0.0279(7) Uani 0.5 1 d D . P A 2
H48A H 0.247114 0.115035 0.554796 0.042 Uiso 0.5 1 calc R U P A 2
H48B H 0.342872 0.087830 0.590880 0.042 Uiso 0.5 1 calc R U P A 2
H48C H 0.343008 0.113663 0.526042 0.042 Uiso 0.5 1 calc R U P A 2
C49A C 0.7022(2) 0.25739(17) 0.63528(18) 0.0313(4) Uani 0.5 1 d D . P A 2
C52A C 0.7767(3) 0.2254(3) 0.6808(2) 0.0377(6) Uani 0.5 1 d D . P A 2
H52A H 0.750360 0.219298 0.717457 0.057 Uiso 0.5 1 calc R U P A 2
H52B H 0.835175 0.248503 0.689356 0.057 Uiso 0.5 1 calc R U P A 2
H52C H 0.791664 0.188074 0.664507 0.057 Uiso 0.5 1 calc R U P A 2
C50A C 0.6893(4) 0.3172(2) 0.6602(3) 0.0369(6) Uani 0.5 1 d D . P A 2
H50A H 0.639417 0.337934 0.633692 0.055 Uiso 0.5 1 calc R U P A 2
H50B H 0.749694 0.338531 0.663440 0.055 Uiso 0.5 1 calc R U P A 2
H50C H 0.670504 0.313757 0.699455 0.055 Uiso 0.5 1 calc R U P A 2
C51A C 0.7411(4) 0.2617(2) 0.5777(2) 0.0353(6) Uani 0.5 1 d D . P A 2
H51A H 0.742743 0.223314 0.560074 0.053 Uiso 0.5 1 calc R U P A 2
H51B H 0.806034 0.277637 0.585207 0.053 Uiso 0.5 1 calc R U P A 2
H51C H 0.699838 0.286958 0.550308 0.053 Uiso 0.5 1 calc R U P A 2
C55A C 0.4608(4) 0.3337(2) 0.5150(2) 0.0341(6) Uani 0.5 1 d D U P A 2
H55A H 0.449877 0.355647 0.550473 0.041 Uiso 0.5 1 calc R U P A 2
H55B H 0.397793 0.327139 0.490252 0.041 Uiso 0.5 1 calc R U P A 2
C56A C 0.5221(6) 0.3699(3) 0.4802(5) 0.0458(10) Uani 0.5 1 d D U P A 2
H56A H 0.539092 0.347047 0.447347 0.069 Uiso 0.5 1 calc R U P A 2
H56B H 0.580612 0.381776 0.506282 0.069 Uiso 0.5 1 calc R U P A 2
H56C H 0.486202 0.404058 0.464465 0.069 Uiso 0.5 1 calc R U P A 2
C53A C 0.5288(4) 0.2409(2) 0.48702(15) 0.0314(7) Uani 0.5 1 d D . P A 2
H53A H 0.552782 0.203926 0.505108 0.038 Uiso 0.5 1 calc R U P A 2
H53B H 0.582139 0.259229 0.470687 0.038 Uiso 0.5 1 calc R U P A 2
C54A C 0.4491(6) 0.2282(3) 0.4363(2) 0.0383(13) Uani 0.5 1 d D . P A 2
H54A H 0.472944 0.202632 0.407864 0.057 Uiso 0.5 1 calc R U P A 2
H54B H 0.426627 0.264266 0.416588 0.057 Uiso 0.5 1 calc R U P A 2
H54C H 0.395995 0.209469 0.451613 0.057 Uiso 0.5 1 calc R U P A 2
P3A P 0.16585(10) 0.42120(10) 0.64124(10) 0.01816(14) Uani 0.5 1 d D . P A 2
N3A N 0.26174(10) 0.39741(8) 0.67179(8) 0.0219(3) Uani 0.5 1 d D . P A 2
N12A N 0.1677(3) 0.46371(15) 0.57995(12) 0.0269(4) Uani 0.5 1 d D . P A 2
N11A N 0.1077(3) 0.47311(13) 0.67448(14) 0.0278(3) Uani 0.5 1 d D . P A 2
N13A N 0.0847(2) 0.36892(15) 0.6217(2) 0.0291(4) Uani 0.5 1 d D . P A 2
C30A C 0.1587(4) 0.52442(14) 0.5952(2) 0.0288(8) Uani 0.5 1 d D . P A 2
H30A H 0.130699 0.546848 0.559855 0.035 Uiso 0.5 1 calc R U P A 2
H30B H 0.222106 0.540823 0.611217 0.035 Uiso 0.5 1 calc R U P A 2
C29A C 0.0937(4) 0.52579(16) 0.6414(2) 0.0290(7) Uani 0.5 1 d D . P A 2
H29A H 0.109410 0.559210 0.667990 0.035 Uiso 0.5 1 calc R U P A 2
H29B H 0.026115 0.529207 0.622140 0.035 Uiso 0.5 1 calc R U P A 2
C31A C 0.2258(3) 0.45023(18) 0.53339(14) 0.0279(4) Uani 0.5 1 d D . P A 2
C32A C 0.2273(6) 0.3852(2) 0.5229(3) 0.0313(5) Uani 0.5 1 d D . P A 2
H32A H 0.249502 0.365548 0.560445 0.047 Uiso 0.5 1 calc R U P A 2
H32B H 0.270701 0.376525 0.494700 0.047 Uiso 0.5 1 calc R U P A 2
H32C H 0.162645 0.371988 0.506748 0.047 Uiso 0.5 1 calc R U P A 2
C33A C 0.3300(3) 0.4702(3) 0.5531(3) 0.0282(6) Uani 0.5 1 d D . P A 2
H33A H 0.331438 0.512100 0.558163 0.042 Uiso 0.5 1 calc R U P A 2
H33B H 0.368709 0.459468 0.522862 0.042 Uiso 0.5 1 calc R U P A 2
H33C H 0.356131 0.451711 0.590706 0.042 Uiso 0.5 1 calc R U P A 2
C34A C 0.1859(4) 0.4801(3) 0.47502(17) 0.0333(6) Uani 0.5 1 d D . P A 2
H34A H 0.116812 0.473373 0.465711 0.050 Uiso 0.5 1 calc R U P A 2
H34B H 0.217207 0.464494 0.443190 0.050 Uiso 0.5 1 calc R U P A 2
H34C H 0.198257 0.521555 0.478775 0.050 Uiso 0.5 1 calc R U P A 2
C35A C 0.0718(2) 0.46700(15) 0.73095(14) 0.0363(4) Uani 0.5 1 d D . P A 2
C38A C 0.1361(4) 0.5020(2) 0.77952(19) 0.0357(4) Uani 0.5 1 d D . P A 2
H38A H 0.199986 0.484553 0.787266 0.054 Uiso 0.5 1 calc R U P A 2
H38B H 0.107894 0.501697 0.815941 0.054 Uiso 0.5 1 calc R U P A 2
H38C H 0.141265 0.541725 0.766072 0.054 Uiso 0.5 1 calc R U P A 2
C36A C 0.0742(4) 0.40457(16) 0.7518(2) 0.0357(4) Uani 0.5 1 d D . P A 2
H36A H 0.023049 0.382862 0.727446 0.054 Uiso 0.5 1 calc R U P A 2
H36B H 0.064768 0.403254 0.793336 0.054 Uiso 0.5 1 calc R U P A 2
H36C H 0.136248 0.387491 0.748131 0.054 Uiso 0.5 1 calc R U P A 2
C37A C -0.0295(3) 0.4899(2) 0.7255(2) 0.0357(4) Uani 0.5 1 d D . P A 2
H37A H -0.029667 0.531296 0.717143 0.054 Uiso 0.5 1 calc R U P A 2
H37B H -0.053876 0.483310 0.762723 0.054 Uiso 0.5 1 calc R U P A 2
H37C H -0.070426 0.469972 0.693205 0.054 Uiso 0.5 1 calc R U P A 2
C41A C 0.1153(4) 0.30994(16) 0.6135(3) 0.0282(6) Uani 0.5 1 d D U P A 2
H41A H 0.185057 0.307038 0.627432 0.034 Uiso 0.5 1 calc R U P A 2
H41B H 0.103596 0.300746 0.570715 0.034 Uiso 0.5 1 calc R U P A 2
C42A C 0.0642(7) 0.2657(2) 0.6463(5) 0.0458(11) Uani 0.5 1 d D . P A 2
H42A H -0.004901 0.268265 0.632737 0.069 Uiso 0.5 1 calc R U P A 2
H42B H 0.077998 0.273384 0.688906 0.069 Uiso 0.5 1 calc R U P A 2
H42C H 0.086689 0.227051 0.638263 0.069 Uiso 0.5 1 calc R U P A 2
C39A C -0.0171(2) 0.3813(3) 0.6021(3) 0.0358(6) Uani 0.5 1 d D U P A 2
H39A H -0.028029 0.422953 0.607104 0.043 Uiso 0.5 1 calc R U P A 2
H39B H -0.054952 0.360337 0.628197 0.043 Uiso 0.5 1 calc R U P A 2
C40A C -0.0540(5) 0.3649(6) 0.5385(3) 0.0421(11) Uani 0.5 1 d D U P A 2
H40A H -0.022015 0.388502 0.511996 0.063 Uiso 0.5 1 calc R U P A 2
H40B H -0.123159 0.371554 0.529950 0.063 Uiso 0.5 1 calc R U P A 2
H40C H -0.040546 0.324163 0.532479 0.063 Uiso 0.5 1 calc R U P A 2
P1B P 0.41369(14) 0.29920(9) 0.86338(6) 0.01398(15) Uani 0.5 1 d D . P A 2
N1B N 0.41852(12) 0.32683(7) 0.80323(6) 0.0168(3) Uani 0.5 1 d D . P A 2
N5B N 0.4464(2) 0.34258(13) 0.92400(8) 0.0184(3) Uani 0.5 1 d D . P A 2
N6B N 0.4971(2) 0.24812(11) 0.89021(10) 0.0184(3) Uani 0.5 1 d D . P A 2
N7B N 0.3070(2) 0.27024(19) 0.86829(14) 0.0181(3) Uani 0.5 1 d D . P A 2
C1B C 0.5116(3) 0.31332(18) 0.97030(11) 0.0196(5) Uani 0.5 1 d D . P A 2
H1BA H 0.475469 0.293580 0.998115 0.024 Uiso 0.5 1 calc R U P A 2
H1BB H 0.556243 0.341183 0.992811 0.024 Uiso 0.5 1 calc R U P A 2
C2B C 0.5656(3) 0.27019(19) 0.93892(15) 0.0206(5) Uani 0.5 1 d D U P A 2
H2BA H 0.619876 0.288962 0.923979 0.025 Uiso 0.5 1 calc R U P A 2
H2BB H 0.590862 0.238651 0.966109 0.025 Uiso 0.5 1 calc R U P A 2
C7B C 0.3878(2) 0.39011(13) 0.94179(12) 0.0209(4) Uani 0.5 1 d D . P A 2
C10B C 0.3237(3) 0.41604(19) 0.88812(17) 0.0229(5) Uani 0.5 1 d D . P A 2
H10D H 0.363329 0.436034 0.863121 0.034 Uiso 0.5 1 calc R U P A 2
H10E H 0.279044 0.443442 0.901563 0.034 Uiso 0.5 1 calc R U P A 2
H10F H 0.287518 0.385274 0.865271 0.034 Uiso 0.5 1 calc R U P A 2
C8B C 0.4534(3) 0.43868(16) 0.9713(2) 0.0267(7) Uani 0.5 1 d D . P A 2
H8BA H 0.493523 0.423744 1.006976 0.040 Uiso 0.5 1 calc R U P A 2
H8BB H 0.414065 0.470451 0.982139 0.040 Uiso 0.5 1 calc R U P A 2
H8BC H 0.494282 0.452607 0.943532 0.040 Uiso 0.5 1 calc R U P A 2
C9B C 0.3245(3) 0.3693(2) 0.98601(19) 0.0249(6) Uani 0.5 1 d D . P A 2
H9BA H 0.280201 0.339804 0.967337 0.037 Uiso 0.5 1 calc R U P A 2
H9BB H 0.287952 0.401879 0.998077 0.037 Uiso 0.5 1 calc R U P A 2
H9BC H 0.364794 0.353045 1.020886 0.037 Uiso 0.5 1 calc R U P A 2
C3B C 0.5321(3) 0.20516(14) 0.85029(13) 0.0207(4) Uani 0.5 1 d D U P A 2
C4B C 0.6080(4) 0.2337(3) 0.8183(2) 0.0230(6) Uani 0.5 1 d D . P A 2
H4BA H 0.580433 0.267913 0.796946 0.034 Uiso 0.5 1 calc R U P A 2
H4BB H 0.628301 0.206368 0.790110 0.034 Uiso 0.5 1 calc R U P A 2
H4BC H 0.663311 0.244974 0.847416 0.034 Uiso 0.5 1 calc R U P A 2
C5B C 0.4498(4) 0.1852(2) 0.8034(2) 0.0241(5) Uani 0.5 1 d D U P A 2
H5BA H 0.402681 0.164493 0.822504 0.036 Uiso 0.5 1 calc R U P A 2
H5BB H 0.474532 0.159518 0.775356 0.036 Uiso 0.5 1 calc R U P A 2
H5BC H 0.419363 0.218675 0.782160 0.036 Uiso 0.5 1 calc R U P A 2
C6B C 0.5763(5) 0.15443(18) 0.8855(2) 0.0239(6) Uani 0.5 1 d D U P A 2
H6BA H 0.632580 0.167176 0.913039 0.036 Uiso 0.5 1 calc R U P A 2
H6BB H 0.595457 0.125486 0.858505 0.036 Uiso 0.5 1 calc R U P A 2
H6BC H 0.529455 0.137613 0.907818 0.036 Uiso 0.5 1 calc R U P A 2
C13B C 0.2314(3) 0.2678(3) 0.81671(16) 0.0200(5) Uani 0.5 1 d D . P A 2
H13C H 0.233270 0.229568 0.797743 0.024 Uiso 0.5 1 calc R U P A 2
H13D H 0.244636 0.297155 0.787714 0.024 Uiso 0.5 1 calc R U P A 2
C14B C 0.1316(3) 0.2777(6) 0.8312(3) 0.0245(9) Uani 0.5 1 d D . P A 2
H14D H 0.085467 0.279123 0.794358 0.037 Uiso 0.5 1 calc R U P A 2
H14E H 0.130130 0.314303 0.852371 0.037 Uiso 0.5 1 calc R U P A 2
H14F H 0.114748 0.246225 0.856054 0.037 Uiso 0.5 1 calc R U P A 2
C11B C 0.2892(3) 0.2380(2) 0.92072(19) 0.0184(7) Uani 0.5 1 d D . P A 2
H11C H 0.232598 0.254933 0.934682 0.022 Uiso 0.5 1 calc R U P A 2
H11D H 0.344663 0.243538 0.952508 0.022 Uiso 0.5 1 calc R U P A 2
C12B C 0.2723(11) 0.1740(2) 0.9121(4) 0.0270(15) Uani 0.5 1 d D . P A 2
H12D H 0.228033 0.167331 0.875191 0.041 Uiso 0.5 1 calc R U P A 2
H12E H 0.244748 0.158487 0.945463 0.041 Uiso 0.5 1 calc R U P A 2
H12F H 0.333287 0.154720 0.909996 0.041 Uiso 0.5 1 calc R U P A 2
P2B P 0.58097(14) 0.49079(7) 0.76439(10) 0.01358(12) Uani 0.5 1 d D . P A 2
N2B N 0.52366(12) 0.43667(6) 0.74334(8) 0.0178(3) Uani 0.5 1 d D . P A 2
N8B N 0.6497(2) 0.48667(14) 0.83313(14) 0.0217(2) Uani 0.5 1 d D . P A 2
N9B N 0.5213(2) 0.55017(10) 0.78412(14) 0.0263(4) Uani 0.5 1 d D . P A 2
N10B N 0.6495(3) 0.51463(14) 0.71620(18) 0.0216(3) Uani 0.5 1 d D . P A 2
C15B C 0.6352(3) 0.5364(2) 0.86996(18) 0.0256(5) Uani 0.5 1 d D U P A 2
H15C H 0.682522 0.566873 0.865863 0.031 Uiso 0.5 1 calc R U P A 2
H15D H 0.641978 0.525029 0.912143 0.031 Uiso 0.5 1 calc R U P A 2
C16B C 0.5351(3) 0.5574(2) 0.84801(16) 0.0281(7) Uani 0.5 1 d D U P A 2
H16C H 0.487728 0.534392 0.865465 0.034 Uiso 0.5 1 calc R U P A 2
H16D H 0.528361 0.598332 0.858539 0.034 Uiso 0.5 1 calc R U P A 2
C21B C 0.7422(2) 0.45624(16) 0.84738(16) 0.0267(3) Uani 0.5 1 d D . P A 2
C22B C 0.7569(3) 0.41372(19) 0.7989(2) 0.0262(6) Uani 0.5 1 d D . P A 2
H22D H 0.701067 0.388393 0.790453 0.039 Uiso 0.5 1 calc R U P A 2
H22E H 0.814213 0.390557 0.812213 0.039 Uiso 0.5 1 calc R U P A 2
H22F H 0.765040 0.434867 0.763004 0.039 Uiso 0.5 1 calc R U P A 2
C23B C 0.7452(5) 0.4218(3) 0.90567(19) 0.0332(5) Uani 0.5 1 d D . P A 2
H23D H 0.730672 0.447555 0.936968 0.050 Uiso 0.5 1 calc R U P A 2
H23E H 0.809211 0.405308 0.917297 0.050 Uiso 0.5 1 calc R U P A 2
H23F H 0.697810 0.390757 0.899594 0.050 Uiso 0.5 1 calc R U P A 2
C24B C 0.8256(3) 0.4993(2) 0.8560(4) 0.0333(6) Uani 0.5 1 d D . P A 2
H24D H 0.819559 0.525385 0.821992 0.050 Uiso 0.5 1 calc R U P A 2
H24E H 0.886273 0.478315 0.859378 0.050 Uiso 0.5 1 calc R U P A 2
H24F H 0.824063 0.521572 0.892231 0.050 Uiso 0.5 1 calc R U P A 2
C17B C 0.4292(2) 0.57020(14) 0.75004(16) 0.0337(5) Uani 0.5 1 d D . P A 2
C18B C 0.3462(3) 0.5366(2) 0.7707(3) 0.0396(6) Uani 0.5 1 d D . P A 2
H18D H 0.351018 0.495765 0.760782 0.059 Uiso 0.5 1 calc R U P A 2
H18E H 0.284960 0.551941 0.750797 0.059 Uiso 0.5 1 calc R U P A 2
H18F H 0.350036 0.540763 0.813655 0.059 Uiso 0.5 1 calc R U P A 2
C19B C 0.4254(4) 0.5591(3) 0.68418(16) 0.0364(6) Uani 0.5 1 d D . P A 2
H19D H 0.480225 0.577716 0.670656 0.055 Uiso 0.5 1 calc R U P A 2
H19E H 0.365897 0.574964 0.662344 0.055 Uiso 0.5 1 calc R U P A 2
H19F H 0.427676 0.517582 0.677095 0.055 Uiso 0.5 1 calc R U P A 2
C20B C 0.4153(4) 0.63362(14) 0.7607(3) 0.0374(6) Uani 0.5 1 d D . P A 2
H20D H 0.396712 0.639047 0.799777 0.056 Uiso 0.5 1 calc R U P A 2
H20E H 0.364987 0.648744 0.730152 0.056 Uiso 0.5 1 calc R U P A 2
H20F H 0.475290 0.654197 0.759023 0.056 Uiso 0.5 1 calc R U P A 2
C27B C 0.6682(4) 0.4791(2) 0.6668(2) 0.0250(5) Uani 0.5 1 d D . P A 2
H27C H 0.672388 0.438348 0.679612 0.030 Uiso 0.5 1 calc R U P A 2
H27D H 0.731150 0.490037 0.656504 0.030 Uiso 0.5 1 calc R U P A 2
C28B C 0.5932(8) 0.4841(7) 0.6116(3) 0.0344(10) Uani 0.5 1 d D . P A 2
H28D H 0.613314 0.461511 0.579524 0.052 Uiso 0.5 1 calc R U P A 2
H28E H 0.585928 0.524525 0.599627 0.052 Uiso 0.5 1 calc R U P A 2
H28F H 0.531906 0.469324 0.620048 0.052 Uiso 0.5 1 calc R U P A 2
C25B C 0.6994(4) 0.57022(16) 0.7236(2) 0.0223(7) Uani 0.5 1 d D U P A 2
H25C H 0.769180 0.562716 0.730520 0.027 Uiso 0.5 1 calc R U P A 2
H25D H 0.683526 0.588930 0.759724 0.027 Uiso 0.5 1 calc R U P A 2
C26B C 0.6775(6) 0.6122(3) 0.6727(4) 0.0374(16) Uani 0.5 1 d D U P A 2
H26D H 0.684305 0.592740 0.635602 0.056 Uiso 0.5 1 calc R U P A 2
H26E H 0.722120 0.644678 0.679072 0.056 Uiso 0.5 1 calc R U P A 2
H26F H 0.611782 0.626360 0.670467 0.056 Uiso 0.5 1 calc R U P A 2
P4B P 0.50016(18) 0.24996(7) 0.60710(9) 0.01865(16) Uani 0.5 1 d D . P A 1
N4B N 0.45865(14) 0.29793(7) 0.64084(8) 0.0227(3) Uani 0.5 1 d D . P A 1
N15B N 0.4448(2) 0.18393(9) 0.60517(16) 0.0226(4) Uani 0.5 1 d D . P A 1
N14B N 0.60841(18) 0.22078(12) 0.63591(18) 0.0271(4) Uani 0.5 1 d D . P A 1
N16B N 0.5078(4) 0.26741(14) 0.53668(11) 0.0283(4) Uani 0.5 1 d D U P A 1
C44B C 0.5047(3) 0.14206(14) 0.6417(2) 0.0263(9) Uani 0.5 1 d D . P A 1
H44C H 0.491503 0.102597 0.626198 0.032 Uiso 0.5 1 calc R U P A 1
H44D H 0.492486 0.143433 0.683116 0.032 Uiso 0.5 1 calc R U P A 1
C43B C 0.6068(3) 0.15899(13) 0.6386(3) 0.0260(9) Uani 0.5 1 d D . P A 1
H43C H 0.650153 0.145074 0.674043 0.031 Uiso 0.5 1 calc R U P A 1
H43D H 0.627585 0.142218 0.602940 0.031 Uiso 0.5 1 calc R U P A 1
C45B C 0.3397(2) 0.17663(16) 0.5993(2) 0.0231(5) Uani 0.5 1 d D . P A 1
C46B C 0.2879(4) 0.2200(3) 0.5553(4) 0.0266(5) Uani 0.5 1 d D . P A 1
H46D H 0.218576 0.215251 0.552872 0.040 Uiso 0.5 1 calc R U P A 1
H46E H 0.305755 0.213497 0.516146 0.040 Uiso 0.5 1 calc R U P A 1
H46F H 0.306034 0.259188 0.568532 0.040 Uiso 0.5 1 calc R U P A 1
C47B C 0.3073(4) 0.1874(3) 0.6598(3) 0.0240(5) Uani 0.5 1 d D . P A 1
H47D H 0.330353 0.225168 0.675000 0.036 Uiso 0.5 1 calc R U P A 1
H47E H 0.333817 0.157410 0.687822 0.036 Uiso 0.5 1 calc R U P A 1
H47F H 0.237303 0.186470 0.654897 0.036 Uiso 0.5 1 calc R U P A 1
C48B C 0.3101(4) 0.1158(2) 0.5785(2) 0.0279(7) Uani 0.5 1 d D . P A 1
H48D H 0.240097 0.113083 0.571019 0.042 Uiso 0.5 1 calc R U P A 1
H48E H 0.335805 0.088007 0.609234 0.042 Uiso 0.5 1 calc R U P A 1
H48F H 0.335319 0.107232 0.542009 0.042 Uiso 0.5 1 calc R U P A 1
C49B C 0.7004(2) 0.25141(16) 0.64049(17) 0.0313(4) Uani 0.5 1 d D . P A 1
C52B C 0.7693(3) 0.2294(3) 0.6954(2) 0.0377(6) Uani 0.5 1 d D . P A 1
H52D H 0.737748 0.231923 0.730464 0.057 Uiso 0.5 1 calc R U P A 1
H52E H 0.827303 0.253190 0.701422 0.057 Uiso 0.5 1 calc R U P A 1
H52F H 0.786587 0.189316 0.689109 0.057 Uiso 0.5 1 calc R U P A 1
C50B C 0.6868(4) 0.31596(16) 0.6485(3) 0.0369(6) Uani 0.5 1 d D . P A 1
H50D H 0.664680 0.333727 0.609922 0.055 Uiso 0.5 1 calc R U P A 1
H50E H 0.747865 0.333269 0.666212 0.055 Uiso 0.5 1 calc R U P A 1
H50F H 0.639224 0.322320 0.674624 0.055 Uiso 0.5 1 calc R U P A 1
C51B C 0.7467(3) 0.2411(2) 0.5863(2) 0.0353(6) Uani 0.5 1 d D . P A 1
H51D H 0.758756 0.199814 0.582458 0.053 Uiso 0.5 1 calc R U P A 1
H51E H 0.807349 0.262131 0.590237 0.053 Uiso 0.5 1 calc R U P A 1
H51F H 0.703910 0.254585 0.550996 0.053 Uiso 0.5 1 calc R U P A 1
C55B C 0.4706(4) 0.32195(19) 0.51130(19) 0.0341(6) Uani 0.5 1 d D U P A 1
H55C H 0.450092 0.345694 0.542958 0.041 Uiso 0.5 1 calc R U P A 1
H55D H 0.413380 0.314254 0.481359 0.041 Uiso 0.5 1 calc R U P A 1
C56B C 0.5424(6) 0.3561(3) 0.4823(5) 0.0458(10) Uani 0.5 1 d D U P A 1
H56D H 0.543500 0.341237 0.442337 0.069 Uiso 0.5 1 calc R U P A 1
H56E H 0.606233 0.352327 0.505963 0.069 Uiso 0.5 1 calc R U P A 1
H56F H 0.523770 0.396787 0.479976 0.069 Uiso 0.5 1 calc R U P A 1
C53B C 0.5362(4) 0.2249(2) 0.49514(15) 0.0314(7) Uani 0.5 1 d D . P A 1
H53C H 0.563130 0.190978 0.518158 0.038 Uiso 0.5 1 calc R U P A 1
H53D H 0.588142 0.241861 0.476349 0.038 Uiso 0.5 1 calc R U P A 1
C54B C 0.4582(6) 0.2044(3) 0.4467(3) 0.0383(13) Uani 0.5 1 d D . P A 1
H54D H 0.410708 0.182353 0.464174 0.057 Uiso 0.5 1 calc R U P A 1
H54E H 0.486149 0.179846 0.419049 0.057 Uiso 0.5 1 calc R U P A 1
H54F H 0.427147 0.237677 0.425335 0.057 Uiso 0.5 1 calc R U P A 1
P3B P 0.16315(10) 0.41989(9) 0.64480(9) 0.01816(14) Uani 0.5 1 d D . P A 1
N3B N 0.26174(10) 0.39741(8) 0.67179(8) 0.0219(3) Uani 0.5 1 d D . P A 1
N12B N 0.1559(3) 0.46365(14) 0.58401(11) 0.0269(4) Uani 0.5 1 d D . P A 1
N11B N 0.1080(2) 0.46990(13) 0.68258(13) 0.0278(3) Uani 0.5 1 d D U P A 1
N13B N 0.0822(2) 0.36681(15) 0.6277(2) 0.0291(4) Uani 0.5 1 d D U P A 1
C30B C 0.1318(4) 0.52271(14) 0.5979(2) 0.0288(8) Uani 0.5 1 d D . P A 1
H30C H 0.095467 0.541774 0.562635 0.035 Uiso 0.5 1 calc R U P A 1
H30D H 0.190591 0.545234 0.611506 0.035 Uiso 0.5 1 calc R U P A 1
C29B C 0.0715(4) 0.51815(17) 0.6466(2) 0.0290(7) Uani 0.5 1 d D . P A 1
H29C H 0.076578 0.553861 0.670488 0.035 Uiso 0.5 1 calc R U P A 1
H29D H 0.003510 0.511918 0.629564 0.035 Uiso 0.5 1 calc R U P A 1
C31B C 0.2101(3) 0.45481(18) 0.53462(14) 0.0279(4) Uani 0.5 1 d D . P A 1
C32B C 0.2221(6) 0.39062(19) 0.5230(3) 0.0313(5) Uani 0.5 1 d D . P A 1
H32D H 0.265642 0.373561 0.556035 0.047 Uiso 0.5 1 calc R U P A 1
H32E H 0.248744 0.385643 0.486273 0.047 Uiso 0.5 1 calc R U P A 1
H32F H 0.159708 0.371511 0.519078 0.047 Uiso 0.5 1 calc R U P A 1
C33B C 0.3111(3) 0.4812(3) 0.5503(3) 0.0282(6) Uani 0.5 1 d D . P A 1
H33D H 0.305850 0.523168 0.553272 0.042 Uiso 0.5 1 calc R U P A 1
H33E H 0.348904 0.471604 0.519300 0.042 Uiso 0.5 1 calc R U P A 1
H33F H 0.342638 0.465704 0.588275 0.042 Uiso 0.5 1 calc R U P A 1
C34B C 0.1589(4) 0.4831(3) 0.47786(16) 0.0333(6) Uani 0.5 1 d D . P A 1
H34D H 0.091685 0.471135 0.470794 0.050 Uiso 0.5 1 calc R U P A 1
H34E H 0.189765 0.471273 0.444359 0.050 Uiso 0.5 1 calc R U P A 1
H34F H 0.162571 0.525081 0.482082 0.050 Uiso 0.5 1 calc R U P A 1
C35B C 0.0745(2) 0.45906(14) 0.73921(13) 0.0363(4) Uani 0.5 1 d D . P A 1
C36B C 0.0711(4) 0.51645(16) 0.77325(19) 0.0357(4) Uani 0.5 1 d D . P A 1
H36D H 0.131806 0.537001 0.774232 0.054 Uiso 0.5 1 calc R U P A 1
H36E H 0.060814 0.508412 0.813815 0.054 Uiso 0.5 1 calc R U P A 1
H36F H 0.018544 0.540270 0.753244 0.054 Uiso 0.5 1 calc R U P A 1
C37B C 0.1429(3) 0.4188(2) 0.77829(18) 0.0357(4) Uani 0.5 1 d D . P A 1
H37D H 0.142005 0.380804 0.759607 0.054 Uiso 0.5 1 calc R U P A 1
H37E H 0.122624 0.415204 0.817139 0.054 Uiso 0.5 1 calc R U P A 1
H37F H 0.207865 0.434599 0.783187 0.054 Uiso 0.5 1 calc R U P A 1
C38B C -0.0248(3) 0.4332(2) 0.7294(2) 0.0357(4) Uani 0.5 1 d D . P A 1
H38D H -0.067177 0.456694 0.700764 0.054 Uiso 0.5 1 calc R U P A 1
H38E H -0.049597 0.432185 0.766991 0.054 Uiso 0.5 1 calc R U P A 1
H38F H -0.022057 0.393963 0.713990 0.054 Uiso 0.5 1 calc R U P A 1
C41B C 0.1129(3) 0.30676(15) 0.6287(3) 0.0282(6) Uani 0.5 1 d D U P A 1
H41C H 0.178970 0.304103 0.650637 0.034 Uiso 0.5 1 calc R U P A 1
H41D H 0.114188 0.293944 0.587574 0.034 Uiso 0.5 1 calc R U P A 1
C42B C 0.0491(7) 0.2663(2) 0.6571(5) 0.0458(11) Uani 0.5 1 d D U P A 1
H42D H -0.010818 0.259941 0.629865 0.069 Uiso 0.5 1 calc R U P A 1
H42E H 0.034937 0.283360 0.693940 0.069 Uiso 0.5 1 calc R U P A 1
H42F H 0.081913 0.229391 0.665906 0.069 Uiso 0.5 1 calc R U P A 1
C39B C -0.0142(2) 0.3789(3) 0.5956(3) 0.0358(6) Uani 0.5 1 d D . P A 1
H39C H -0.026526 0.420684 0.598492 0.043 Uiso 0.5 1 calc R U P A 1
H39D H -0.061157 0.358532 0.615911 0.043 Uiso 0.5 1 calc R U P A 1
C40B C -0.0325(5) 0.3622(6) 0.5309(3) 0.0421(11) Uani 0.5 1 d D . P A 1
H40D H 0.007207 0.385837 0.508994 0.063 Uiso 0.5 1 calc R U P A 1
H40E H -0.100215 0.368328 0.514885 0.063 Uiso 0.5 1 calc R U P A 1
H40F H -0.016507 0.321457 0.526915 0.063 Uiso 0.5 1 calc R U P A 1
Na1B Na 0.5356(5) 0.3959(2) 0.8408(3) 0.0193(6) Uani 0.5 1 d . . P A 2
O1S_1 O -0.0140(3) 0.48774(15) 0.9942(2) 0.0350(10) Uani 0.5 1 d D . P B -1
C1S_1 C 0.0639(6) 0.4146(2) 0.9460(4) 0.0528(19) Uani 0.5 1 d D . P B -1
H1SA_1 H 0.115910 0.407456 0.923370 0.079 Uiso 0.5 1 calc R U P B -1
H1SB_1 H 0.074388 0.391778 0.982495 0.079 Uiso 0.5 1 calc R U P B -1
H1SC_1 H 0.002739 0.403641 0.922194 0.079 Uiso 0.5 1 calc R U P B -1
C2S_1 C 0.0617(4) 0.47814(19) 0.9615(3) 0.0346(11) Uani 0.5 1 d D . P B -1
H2SA_1 H 0.123406 0.489625 0.985338 0.041 Uiso 0.5 1 calc R U P B -1
H2SB_1 H 0.051537 0.501524 0.924852 0.041 Uiso 0.5 1 calc R U P B -1
C3S_1 C -0.0269(4) 0.54662(16) 1.0075(3) 0.0347(12) Uani 0.5 1 d D . P B -1
H3SA_1 H -0.041732 0.569054 0.970339 0.042 Uiso 0.5 1 calc R U P B -1
H3SB_1 H 0.032476 0.562259 1.030782 0.042 Uiso 0.5 1 calc R U P B -1
C4S_1 C -0.1088(6) 0.5515(3) 1.0427(5) 0.068(3) Uani 0.5 1 d D . P B -1
H4SA_1 H -0.118428 0.592035 1.052128 0.102 Uiso 0.5 1 calc R U P B -1
H4SB_1 H -0.167402 0.536214 1.019254 0.102 Uiso 0.5 1 calc R U P B -1
H4SC_1 H -0.093421 0.529440 1.079512 0.102 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1A 2.3594(12) . ?
Ce1 N2A 2.3850(13) . ?
Ce1 N4A 2.3069(13) . ?
Ce1 N3A 2.2864(13) . ?
Ce1 N1B 2.3594(12) . ?
Ce1 N4B 2.3069(13) . ?
Ce1 N3B 2.2864(13) . ?
Na1A N1A 2.404(6) . ?
Na1A N5A 2.692(6) . ?
Na1A N2A 2.362(6) . ?
Na1A N8A 2.672(6) . ?
P1A N1A 1.5347(15) . ?
P1A N5A 1.7131(14) . ?
P1A N6A 1.7155(14) . ?
P1A N7A 1.6752(16) . ?
N5A C1A 1.459(2) . ?
N5A C7A 1.4798(18) . ?
N6A C2A 1.452(2) . ?
N6A C3A 1.4881(18) . ?
N7A C13A 1.462(2) . ?
N7A C11A 1.471(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.510(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C7A C8A 1.525(2) . ?
C7A C9A 1.548(2) . ?
C7A C10A 1.532(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C3A C4A 1.543(3) . ?
C3A C5A 1.524(2) . ?
C3A C6A 1.507(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.521(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.514(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
P2A N2A 1.5306(16) . ?
P2A N8A 1.7190(15) . ?
P2A N9A 1.7107(15) . ?
P2A N10A 1.6780(17) . ?
N8A C15A 1.465(2) . ?
N8A C21A 1.4777(19) . ?
N9A C16A 1.447(2) . ?
N9A C17A 1.4766(19) . ?
N10A C27A 1.460(2) . ?
N10A C25A 1.470(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.509(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C21A C22A 1.525(3) . ?
C21A C23A 1.550(2) . ?
C21A C24A 1.534(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C17A C18A 1.547(3) . ?
C17A C19A 1.524(3) . ?
C17A C20A 1.511(3) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.518(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.514(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
P4A N4A 1.5261(16) . ?
P4A N15A 1.7158(15) . ?
P4A N14A 1.7101(15) . ?
P4A N16A 1.6836(17) . ?
N15A C44A 1.460(2) . ?
N15A C45A 1.4801(19) . ?
N14A C43A 1.441(2) . ?
N14A C49A 1.4753(19) . ?
N16A C55A 1.458(2) . ?
N16A C53A 1.469(2) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C43A 1.509(3) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C45A C46A 1.528(2) . ?
C45A C47A 1.545(2) . ?
C45A C48A 1.530(2) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C52A 1.549(3) . ?
C49A C50A 1.525(3) . ?
C49A C51A 1.511(3) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C56A 1.521(3) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.513(3) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
P3A N3A 1.5276(16) . ?
P3A N12A 1.7183(15) . ?
P3A N11A 1.7058(14) . ?
P3A N13A 1.6819(17) . ?
N12A C30A 1.463(2) . ?
N12A C31A 1.4793(19) . ?
N11A C29A 1.436(2) . ?
N11A C35A 1.4688(19) . ?
N13A C41A 1.458(2) . ?
N13A C39A 1.468(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C29A 1.508(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C31A C32A 1.529(2) . ?
C31A C33A 1.544(2) . ?
C31A C34A 1.530(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C38A 1.550(3) . ?
C35A C36A 1.525(2) . ?
C35A C37A 1.515(2) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.520(3) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.514(3) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
P1B N1B 1.5298(15) . ?
P1B N5B 1.7167(14) . ?
P1B N6B 1.7163(14) . ?
P1B N7B 1.6733(16) . ?
N1B Na1B 2.368(6) . ?
N5B C1B 1.457(2) . ?
N5B C7B 1.4769(18) . ?
N5B Na1B 2.743(6) . ?
N6B C2B 1.450(2) . ?
N6B C3B 1.4902(18) . ?
N7B C13B 1.462(2) . ?
N7B C11B 1.470(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.510(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C7B C10B 1.529(2) . ?
C7B C8B 1.547(2) . ?
C7B C9B 1.532(2) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C3B C4B 1.543(3) . ?
C3B C5B 1.524(2) . ?
C3B C6B 1.506(2) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.520(3) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.514(3) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
P2B N2B 1.5315(15) . ?
P2B N8B 1.7149(14) . ?
P2B N9B 1.7151(14) . ?
P2B N10B 1.6741(16) . ?
N2B Na1B 2.402(6) . ?
N8B C15B 1.463(2) . ?
N8B C21B 1.4775(18) . ?
N9B C16B 1.453(2) . ?
N9B C17B 1.4825(18) . ?
N10B C27B 1.458(2) . ?
N10B C25B 1.469(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.506(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C21B C22B 1.523(2) . ?
C21B C23B 1.549(2) . ?
C21B C24B 1.535(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C17B C18B 1.547(3) . ?
C17B C19B 1.521(3) . ?
C17B C20B 1.511(2) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.518(3) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.513(3) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
P4B N4B 1.5258(15) . ?
P4B N15B 1.7196(14) . ?
P4B N14B 1.7087(14) . ?
P4B N16B 1.6813(16) . ?
N15B C44B 1.462(2) . ?
N15B C45B 1.4817(18) . ?
N14B C43B 1.437(2) . ?
N14B C49B 1.4724(18) . ?
N16B C55B 1.457(2) . ?
N16B C53B 1.470(2) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C43B 1.510(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C45B C46B 1.528(2) . ?
C45B C47B 1.545(2) . ?
C45B C48B 1.529(2) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C52B 1.550(3) . ?
C49B C50B 1.526(3) . ?
C49B C51B 1.511(3) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.523(3) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.512(3) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
P3B N3B 1.5254(15) . ?
P3B N12B 1.7123(14) . ?
P3B N11B 1.7091(14) . ?
P3B N13B 1.6864(16) . ?
N12B C30B 1.461(2) . ?
N12B C31B 1.4778(18) . ?
N11B C29B 1.437(2) . ?
N11B C35B 1.4703(18) . ?
N13B C41B 1.460(2) . ?
N13B C39B 1.470(2) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C29B 1.510(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C31B C32B 1.529(2) . ?
C31B C33B 1.545(2) . ?
C31B C34B 1.531(2) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.549(3) . ?
C35B C37B 1.528(3) . ?
C35B C38B 1.512(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.520(3) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.512(3) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O1S_1 C2S_1 1.419(2) . ?
O1S_1 C3S_1 1.4191(19) . ?
C1S_1 H1SA_1 0.9800 . ?
C1S_1 H1SB_1 0.9800 . ?
C1S_1 H1SC_1 0.9800 . ?
C1S_1 C2S_1 1.519(2) . ?
C2S_1 H2SA_1 0.9900 . ?
C2S_1 H2SB_1 0.9900 . ?
C3S_1 H3SA_1 0.9900 . ?
C3S_1 H3SB_1 0.9900 . ?
C3S_1 C4S_1 1.518(2) . ?
C4S_1 H4SA_1 0.9800 . ?
C4S_1 H4SB_1 0.9800 . ?
C4S_1 H4SC_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ce1 N2A 89.99(6) . . ?
N4A Ce1 N1B 113.59(7) . . ?
N3A Ce1 N4A 110.47(7) . . ?
N3A Ce1 N1B 110.23(6) . . ?
N4B Ce1 N1A 113.59(7) . . ?
N4B Ce1 N2A 117.21(7) . . ?
N3B Ce1 N1A 110.23(6) . . ?
N3B Ce1 N2A 113.82(7) . . ?
N3B Ce1 N4B 110.47(7) . . ?
N1A Na1A N5A 65.25(13) . . ?
N1A Na1A N8A 153.2(3) . . ?
N2A Na1A N1A 89.5(2) . . ?
N2A Na1A N5A 154.5(3) . . ?
N2A Na1A N8A 65.40(13) . . ?
N8A Na1A N5A 140.1(3) . . ?
N1A P1A N5A 116.12(14) . . ?
N1A P1A N6A 119.72(14) . . ?
N1A P1A N7A 112.57(13) . . ?
N5A P1A N6A 92.13(10) . . ?
N7A P1A N5A 108.33(13) . . ?
N7A P1A N6A 105.79(13) . . ?
Ce1 N1A Na1A 89.98(14) . . ?
P1A N1A Ce1 173.85(14) . . ?
P1A N1A Na1A 94.76(17) . . ?
P1A N5A Na1A 81.05(17) . . ?
C1A N5A Na1A 120.4(3) . . ?
C1A N5A P1A 111.89(14) . . ?
C1A N5A C7A 116.81(17) . . ?
C7A N5A Na1A 95.7(2) . . ?
C7A N5A P1A 124.45(16) . . ?
C2A N6A P1A 111.64(15) . . ?
C2A N6A C3A 117.62(18) . . ?
C3A N6A P1A 122.12(15) . . ?
C13A N7A P1A 120.48(17) . . ?
C13A N7A C11A 115.7(2) . . ?
C11A N7A P1A 122.50(18) . . ?
N5A C1A H1AA 110.6 . . ?
N5A C1A H1AB 110.6 . . ?
N5A C1A C2A 105.90(18) . . ?
H1AA C1A H1AB 108.7 . . ?
C2A C1A H1AA 110.6 . . ?
C2A C1A H1AB 110.6 . . ?
N6A C2A C1A 105.82(18) . . ?
N6A C2A H2AA 110.6 . . ?
N6A C2A H2AB 110.6 . . ?
C1A C2A H2AA 110.6 . . ?
C1A C2A H2AB 110.6 . . ?
H2AA C2A H2AB 108.7 . . ?
N5A C7A C8A 110.84(19) . . ?
N5A C7A C9A 109.62(19) . . ?
N5A C7A C10A 111.31(19) . . ?
C8A C7A C9A 107.8(2) . . ?
C8A C7A C10A 108.9(2) . . ?
C10A C7A C9A 108.2(2) . . ?
Na1A C8A H8AA 30.9 . . ?
Na1A C8A H8AB 131.7 . . ?
Na1A C8A H8AC 110.9 . . ?
C7A C8A Na1A 80.6(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N6A C3A C4A 109.08(19) . . ?
N6A C3A C5A 110.66(19) . . ?
N6A C3A C6A 110.02(19) . . ?
C5A C3A C4A 107.5(2) . . ?
C6A C3A C4A 109.3(2) . . ?
C6A C3A C5A 110.2(2) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N7A C13A H13A 108.9 . . ?
N7A C13A H13B 108.9 . . ?
N7A C13A C14A 113.4(2) . . ?
H13A C13A H13B 107.7 . . ?
C14A C13A H13A 108.9 . . ?
C14A C13A H13B 108.9 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N7A C11A H11A 108.6 . . ?
N7A C11A H11B 108.6 . . ?
N7A C11A C12A 114.7(2) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A P2A N8A 114.29(16) . . ?
N2A P2A N9A 121.66(16) . . ?
N2A P2A N10A 112.37(14) . . ?
N9A P2A N8A 91.52(11) . . ?
N10A P2A N8A 110.18(15) . . ?
N10A P2A N9A 104.76(15) . . ?
Na1A N2A Ce1 90.37(15) . . ?
P2A N2A Ce1 170.71(15) . . ?
P2A N2A Na1A 95.02(18) . . ?
P2A N8A Na1A 80.34(17) . . ?
C15A N8A Na1A 117.5(3) . . ?
C15A N8A P2A 111.85(16) . . ?
C15A N8A C21A 115.36(19) . . ?
C21A N8A Na1A 96.5(2) . . ?
C21A N8A P2A 127.72(18) . . ?
C16A N9A P2A 112.00(17) . . ?
C16A N9A C17A 118.4(2) . . ?
C17A N9A P2A 124.64(17) . . ?
C27A N10A P2A 120.1(2) . . ?
C27A N10A C25A 116.0(2) . . ?
C25A N10A P2A 122.4(2) . . ?
N8A C15A H15A 110.7 . . ?
N8A C15A H15B 110.7 . . ?
N8A C15A C16A 105.1(2) . . ?
H15A C15A H15B 108.8 . . ?
C16A C15A H15A 110.7 . . ?
C16A C15A H15B 110.7 . . ?
N9A C16A C15A 105.3(2) . . ?
N9A C16A H16A 110.7 . . ?
N9A C16A H16B 110.7 . . ?
C15A C16A H16A 110.7 . . ?
C15A C16A H16B 110.7 . . ?
H16A C16A H16B 108.8 . . ?
N8A C21A C22A 111.6(2) . . ?
N8A C21A C23A 109.6(2) . . ?
N8A C21A C24A 111.3(2) . . ?
C22A C21A C23A 108.0(2) . . ?
C22A C21A C24A 108.7(2) . . ?
C24A C21A C23A 107.6(2) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N9A C17A C18A 109.1(2) . . ?
N9A C17A C19A 111.7(2) . . ?
N9A C17A C20A 110.0(2) . . ?
C19A C17A C18A 107.2(2) . . ?
C20A C17A C18A 108.8(2) . . ?
C20A C17A C19A 109.9(2) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N10A C27A H27A 108.5 . . ?
N10A C27A H27B 108.5 . . ?
N10A C27A C28A 115.2(3) . . ?
H27A C27A H27B 107.5 . . ?
C28A C27A H27A 108.5 . . ?
C28A C27A H27B 108.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N10A C25A H25A 108.4 . . ?
N10A C25A H25B 108.4 . . ?
N10A C25A C26A 115.7(3) . . ?
H25A C25A H25B 107.4 . . ?
C26A C25A H25A 108.4 . . ?
C26A C25A H25B 108.4 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N4A P4A N15A 118.58(16) . . ?
N4A P4A N14A 120.03(17) . . ?
N4A P4A N16A 111.92(15) . . ?
N14A P4A N15A 91.72(11) . . ?
N16A P4A N15A 106.10(15) . . ?
N16A P4A N14A 106.05(15) . . ?
P4A N4A Ce1 173.05(16) . . ?
C44A N15A P4A 111.54(16) . . ?
C44A N15A C45A 117.4(2) . . ?
C45A N15A P4A 122.77(18) . . ?
C43A N14A P4A 113.19(16) . . ?
C43A N14A C49A 119.40(19) . . ?
C49A N14A P4A 125.37(18) . . ?
C55A N16A P4A 120.5(2) . . ?
C55A N16A C53A 116.3(2) . . ?
C53A N16A P4A 122.0(2) . . ?
N15A C44A H44A 110.6 . . ?
N15A C44A H44B 110.6 . . ?
N15A C44A C43A 105.8(2) . . ?
H44A C44A H44B 108.7 . . ?
C43A C44A H44A 110.6 . . ?
C43A C44A H44B 110.6 . . ?
N14A C43A C44A 106.5(2) . . ?
N14A C43A H43A 110.4 . . ?
N14A C43A H43B 110.4 . . ?
C44A C43A H43A 110.4 . . ?
C44A C43A H43B 110.4 . . ?
H43A C43A H43B 108.6 . . ?
N15A C45A C46A 110.1(2) . . ?
N15A C45A C47A 109.9(2) . . ?
N15A C45A C48A 110.9(2) . . ?
C46A C45A C47A 108.1(2) . . ?
C46A C45A C48A 109.1(2) . . ?
C48A C45A C47A 108.7(2) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N14A C49A C52A 109.2(2) . . ?
N14A C49A C50A 111.1(2) . . ?
N14A C49A C51A 110.6(2) . . ?
C50A C49A C52A 107.2(2) . . ?
C51A C49A C52A 108.4(2) . . ?
C51A C49A C50A 110.3(2) . . ?
C49A C52A H52A 109.5 . . ?
C49A C52A H52B 109.5 . . ?
C49A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
N16A C55A H55A 108.8 . . ?
N16A C55A H55B 108.8 . . ?
N16A C55A C56A 113.7(3) . . ?
H55A C55A H55B 107.7 . . ?
C56A C55A H55A 108.8 . . ?
C56A C55A H55B 108.8 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
N16A C53A H53A 108.3 . . ?
N16A C53A H53B 108.3 . . ?
N16A C53A C54A 115.7(3) . . ?
H53A C53A H53B 107.4 . . ?
C54A C53A H53A 108.3 . . ?
C54A C53A H53B 108.3 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N3A P3A N12A 116.95(15) . . ?
N3A P3A N11A 120.58(16) . . ?
N3A P3A N13A 112.29(14) . . ?
N11A P3A N12A 91.64(11) . . ?
N13A P3A N12A 107.27(15) . . ?
N13A P3A N11A 105.73(15) . . ?
P3A N3A Ce1 172.84(15) . . ?
C30A N12A P3A 110.25(16) . . ?
C30A N12A C31A 117.1(2) . . ?
C31A N12A P3A 123.25(17) . . ?
C29A N11A P3A 113.77(15) . . ?
C29A N11A C35A 120.55(18) . . ?
C35A N11A P3A 125.67(17) . . ?
C41A N13A P3A 120.57(19) . . ?
C41A N13A C39A 116.2(2) . . ?
C39A N13A P3A 122.4(2) . . ?
N12A C30A H30A 110.6 . . ?
N12A C30A H30B 110.6 . . ?
N12A C30A C29A 105.9(2) . . ?
H30A C30A H30B 108.7 . . ?
C29A C30A H30A 110.6 . . ?
C29A C30A H30B 110.6 . . ?
N11A C29A C30A 107.64(19) . . ?
N11A C29A H29A 110.2 . . ?
N11A C29A H29B 110.2 . . ?
C30A C29A H29A 110.2 . . ?
C30A C29A H29B 110.2 . . ?
H29A C29A H29B 108.5 . . ?
N12A C31A C32A 110.2(2) . . ?
N12A C31A C33A 110.0(2) . . ?
N12A C31A C34A 111.3(2) . . ?
C32A C31A C33A 107.8(2) . . ?
C32A C31A C34A 108.8(2) . . ?
C34A C31A C33A 108.7(2) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N11A C35A C38A 109.5(2) . . ?
N11A C35A C36A 111.9(2) . . ?
N11A C35A C37A 110.5(2) . . ?
C36A C35A C38A 107.0(2) . . ?
C37A C35A C38A 108.4(2) . . ?
C37A C35A C36A 109.5(2) . . ?
C35A C38A H38A 109.5 . . ?
C35A C38A H38B 109.5 . . ?
C35A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N13A C41A H41A 108.9 . . ?
N13A C41A H41B 108.9 . . ?
N13A C41A C42A 113.4(3) . . ?
H41A C41A H41B 107.7 . . ?
C42A C41A H41A 108.9 . . ?
C42A C41A H41B 108.9 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N13A C39A H39A 108.6 . . ?
N13A C39A H39B 108.6 . . ?
N13A C39A C40A 114.5(3) . . ?
H39A C39A H39B 107.6 . . ?
C40A C39A H39A 108.6 . . ?
C40A C39A H39B 108.6 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N1B P1B N5B 115.82(12) . . ?
N1B P1B N6B 119.00(12) . . ?
N1B P1B N7B 113.53(11) . . ?
N6B P1B N5B 92.04(9) . . ?
N7B P1B N5B 108.15(11) . . ?
N7B P1B N6B 105.92(11) . . ?
Ce1 N1B Na1B 90.98(14) . . ?
P1B N1B Ce1 173.94(12) . . ?
P1B N1B Na1B 95.00(17) . . ?
P1B N5B Na1B 78.41(16) . . ?
C1B N5B P1B 111.79(13) . . ?
C1B N5B C7B 117.84(15) . . ?
C1B N5B Na1B 114.0(3) . . ?
C7B N5B P1B 124.79(14) . . ?
C7B N5B Na1B 101.2(2) . . ?
C2B N6B P1B 111.62(13) . . ?
C2B N6B C3B 117.40(17) . . ?
C3B N6B P1B 121.39(14) . . ?
C13B N7B P1B 120.90(15) . . ?
C13B N7B C11B 116.11(17) . . ?
C11B N7B P1B 122.28(16) . . ?
N5B C1B H1BA 110.6 . . ?
N5B C1B H1BB 110.6 . . ?
N5B C1B C2B 105.91(16) . . ?
H1BA C1B H1BB 108.7 . . ?
C2B C1B H1BA 110.6 . . ?
C2B C1B H1BB 110.6 . . ?
N6B C2B C1B 105.78(17) . . ?
N6B C2B H2BA 110.6 . . ?
N6B C2B H2BB 110.6 . . ?
C1B C2B H2BA 110.6 . . ?
C1B C2B H2BB 110.6 . . ?
H2BA C2B H2BB 108.7 . . ?
N5B C7B C10B 111.15(17) . . ?
N5B C7B C8B 109.92(17) . . ?
N5B C7B C9B 111.08(17) . . ?
C10B C7B C8B 107.56(17) . . ?
C10B C7B C9B 108.65(18) . . ?
C9B C7B C8B 108.38(18) . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N6B C3B C4B 109.15(17) . . ?
N6B C3B C5B 110.09(17) . . ?
N6B C3B C6B 110.29(17) . . ?
C5B C3B C4B 107.95(15) . . ?
C6B C3B C4B 109.23(16) . . ?
C6B C3B C5B 110.09(16) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N7B C13B H13C 108.8 . . ?
N7B C13B H13D 108.8 . . ?
N7B C13B C14B 113.9(2) . . ?
H13C C13B H13D 107.7 . . ?
C14B C13B H13C 108.8 . . ?
C14B C13B H13D 108.8 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N7B C11B H11C 108.3 . . ?
N7B C11B H11D 108.3 . . ?
N7B C11B C12B 116.0(2) . . ?
H11C C11B H11D 107.4 . . ?
C12B C11B H11C 108.3 . . ?
C12B C11B H11D 108.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B P2B N8B 115.92(13) . . ?
N2B P2B N9B 118.98(13) . . ?
N2B P2B N10B 113.44(12) . . ?
N8B P2B N9B 91.99(9) . . ?
N10B P2B N8B 108.58(13) . . ?
N10B P2B N9B 105.57(13) . . ?
Ce1 N2B Na1B 89.53(15) . . ?
P2B N2B Ce1 170.17(14) . . ?
P2B N2B Na1B 94.37(18) . . ?
C15B N8B P2B 111.89(14) . . ?
C15B N8B C21B 116.83(17) . . ?
C21B N8B P2B 125.61(16) . . ?
C16B N9B P2B 111.36(15) . . ?
C16B N9B C17B 117.32(18) . . ?
C17B N9B P2B 122.85(15) . . ?
C27B N10B P2B 121.30(17) . . ?
C27B N10B C25B 116.33(19) . . ?
C25B N10B P2B 122.22(17) . . ?
N8B C15B H15C 110.5 . . ?
N8B C15B H15D 110.5 . . ?
N8B C15B C16B 105.94(18) . . ?
H15C C15B H15D 108.7 . . ?
C16B C15B H15C 110.5 . . ?
C16B C15B H15D 110.5 . . ?
N9B C16B C15B 105.47(18) . . ?
N9B C16B H16C 110.6 . . ?
N9B C16B H16D 110.6 . . ?
C15B C16B H16C 110.6 . . ?
C15B C16B H16D 110.6 . . ?
H16C C16B H16D 108.8 . . ?
N8B C21B C22B 111.66(18) . . ?
N8B C21B C23B 109.83(18) . . ?
N8B C21B C24B 110.65(18) . . ?
C22B C21B C23B 107.64(19) . . ?
C22B C21B C24B 108.9(2) . . ?
C24B C21B C23B 108.05(19) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N9B C17B C18B 109.15(19) . . ?
N9B C17B C19B 110.93(19) . . ?
N9B C17B C20B 110.33(19) . . ?
C19B C17B C18B 107.99(17) . . ?
C20B C17B C18B 108.54(17) . . ?
C20B C17B C19B 109.84(17) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N10B C27B H27C 108.7 . . ?
N10B C27B H27D 108.7 . . ?
N10B C27B C28B 114.3(2) . . ?
H27C C27B H27D 107.6 . . ?
C28B C27B H27C 108.7 . . ?
C28B C27B H27D 108.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N10B C25B H25C 108.2 . . ?
N10B C25B H25D 108.2 . . ?
N10B C25B C26B 116.2(2) . . ?
H25C C25B H25D 107.4 . . ?
C26B C25B H25C 108.2 . . ?
C26B C25B H25D 108.2 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N4B P4B N15B 116.99(13) . . ?
N4B P4B N14B 119.24(14) . . ?
N4B P4B N16B 113.43(13) . . ?
N14B P4B N15B 91.89(9) . . ?
N16B P4B N15B 106.81(13) . . ?
N16B P4B N14B 105.93(13) . . ?
P4B N4B Ce1 169.90(14) . . ?
C44B N15B P4B 111.00(14) . . ?
C44B N15B C45B 117.24(18) . . ?
C45B N15B P4B 123.44(16) . . ?
C43B N14B P4B 113.15(14) . . ?
C43B N14B C49B 119.97(17) . . ?
C49B N14B P4B 124.34(16) . . ?
C55B N16B P4B 121.14(17) . . ?
C55B N16B C53B 116.43(19) . . ?
C53B N16B P4B 121.57(18) . . ?
N15B C44B H44C 110.6 . . ?
N15B C44B H44D 110.6 . . ?
N15B C44B C43B 105.76(18) . . ?
H44C C44B H44D 108.7 . . ?
C43B C44B H44C 110.6 . . ?
C43B C44B H44D 110.6 . . ?
N14B C43B C44B 106.50(18) . . ?
N14B C43B H43C 110.4 . . ?
N14B C43B H43D 110.4 . . ?
C44B C43B H43C 110.4 . . ?
C44B C43B H43D 110.4 . . ?
H43C C43B H43D 108.6 . . ?
N15B C45B C46B 110.71(19) . . ?
N15B C45B C47B 109.74(17) . . ?
N15B C45B C48B 110.83(18) . . ?
C46B C45B C47B 107.68(19) . . ?
C46B C45B C48B 108.99(19) . . ?
C48B C45B C47B 108.81(19) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N14B C49B C52B 109.51(19) . . ?
N14B C49B C50B 110.89(19) . . ?
N14B C49B C51B 111.04(19) . . ?
C50B C49B C52B 107.51(16) . . ?
C51B C49B C52B 108.27(16) . . ?
C51B C49B C50B 109.52(17) . . ?
C49B C52B H52D 109.5 . . ?
C49B C52B H52E 109.5 . . ?
C49B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
N16B C55B H55C 108.8 . . ?
N16B C55B H55D 108.8 . . ?
N16B C55B C56B 113.8(2) . . ?
H55C C55B H55D 107.7 . . ?
C56B C55B H55C 108.8 . . ?
C56B C55B H55D 108.8 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
N16B C53B H53C 108.2 . . ?
N16B C53B H53D 108.2 . . ?
N16B C53B C54B 116.3(2) . . ?
H53C C53B H53D 107.4 . . ?
C54B C53B H53C 108.2 . . ?
C54B C53B H53D 108.2 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N3B P3B N12B 117.68(13) . . ?
N3B P3B N11B 119.36(14) . . ?
N3B P3B N13B 112.81(13) . . ?
N11B P3B N12B 91.95(9) . . ?
N13B P3B N12B 107.15(13) . . ?
N13B P3B N11B 105.42(13) . . ?
P3B N3B Ce1 176.45(14) . . ?
C30B N12B P3B 111.50(14) . . ?
C30B N12B C31B 117.69(18) . . ?
C31B N12B P3B 124.54(15) . . ?
C29B N11B P3B 113.04(14) . . ?
C29B N11B C35B 120.12(17) . . ?
C35B N11B P3B 124.51(15) . . ?
C41B N13B P3B 120.33(17) . . ?
C41B N13B C39B 116.17(19) . . ?
C39B N13B P3B 121.24(19) . . ?
N12B C30B H30C 110.6 . . ?
N12B C30B H30D 110.6 . . ?
N12B C30B C29B 105.87(18) . . ?
H30C C30B H30D 108.7 . . ?
C29B C30B H30C 110.6 . . ?
C29B C30B H30D 110.6 . . ?
N11B C29B C30B 106.48(18) . . ?
N11B C29B H29C 110.4 . . ?
N11B C29B H29D 110.4 . . ?
C30B C29B H29C 110.4 . . ?
C30B C29B H29D 110.4 . . ?
H29C C29B H29D 108.6 . . ?
N12B C31B C32B 110.79(19) . . ?
N12B C31B C33B 109.97(18) . . ?
N12B C31B C34B 110.85(19) . . ?
C32B C31B C33B 107.64(19) . . ?
C32B C31B C34B 108.77(19) . . ?
C34B C31B C33B 108.7(2) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N11B C35B C36B 109.62(19) . . ?
N11B C35B C37B 110.93(19) . . ?
N11B C35B C38B 111.08(19) . . ?
C37B C35B C36B 107.47(16) . . ?
C38B C35B C36B 108.30(16) . . ?
C38B C35B C37B 109.34(17) . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35B C38B H38D 109.5 . . ?
C35B C38B H38E 109.5 . . ?
C35B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N13B C41B H41C 108.8 . . ?
N13B C41B H41D 108.8 . . ?
N13B C41B C42B 113.7(2) . . ?
H41C C41B H41D 107.7 . . ?
C42B C41B H41C 108.8 . . ?
C42B C41B H41D 108.8 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N13B C39B H39C 108.3 . . ?
N13B C39B H39D 108.3 . . ?
N13B C39B C40B 116.1(2) . . ?
H39C C39B H39D 107.4 . . ?
C40B C39B H39C 108.3 . . ?
C40B C39B H39D 108.3 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N1B Na1B N2B 89.4(2) . . ?
N1B Na1B N8B 154.7(3) . . ?
N2B Na1B N8B 65.38(13) . . ?
C2S_1 O1S_1 C3S_1 113.5(3) . . ?
H1SA_1 C1S_1 H1SB_1 109.5 . . ?
H1SA_1 C1S_1 H1SC_1 109.5 . . ?
H1SB_1 C1S_1 H1SC_1 109.5 . . ?
C2S_1 C1S_1 H1SA_1 109.5 . . ?
C2S_1 C1S_1 H1SB_1 109.5 . . ?
C2S_1 C1S_1 H1SC_1 109.5 . . ?
O1S_1 C2S_1 C1S_1 108.7(2) . . ?
O1S_1 C2S_1 H2SA_1 109.9 . . ?
O1S_1 C2S_1 H2SB_1 109.9 . . ?
C1S_1 C2S_1 H2SA_1 109.9 . . ?
C1S_1 C2S_1 H2SB_1 109.9 . . ?
H2SA_1 C2S_1 H2SB_1 108.3 . . ?
O1S_1 C3S_1 H3SA_1 109.9 . . ?
O1S_1 C3S_1 H3SB_1 109.9 . . ?
O1S_1 C3S_1 C4S_1 108.7(3) . . ?
H3SA_1 C3S_1 H3SB_1 108.3 . . ?
C4S_1 C3S_1 H3SA_1 109.9 . . ?
C4S_1 C3S_1 H3SB_1 109.9 . . ?
C3S_1 C4S_1 H4SA_1 109.5 . . ?
C3S_1 C4S_1 H4SB_1 109.5 . . ?
C3S_1 C4S_1 H4SC_1 109.5 . . ?
H4SA_1 C4S_1 H4SB_1 109.5 . . ?
H4SA_1 C4S_1 H4SC_1 109.5 . . ?
H4SB_1 C4S_1 H4SC_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1A N5A C1A C2A -63.8(4) . . . . ?
Na1A N5A C7A C8A 48.9(3) . . . . ?
Na1A N5A C7A C9A -70.0(3) . . . . ?
Na1A N5A C7A C10A 170.3(3) . . . . ?
Na1A N8A C15A C16A -60.6(4) . . . . ?
Na1A N8A C21A C22A 60.7(3) . . . . ?
Na1A N8A C21A C23A -58.9(3) . . . . ?
Na1A N8A C21A C24A -177.8(3) . . . . ?
P1A N5A C1A C2A 28.5(4) . . . . ?
P1A N5A C7A C8A -34.1(3) . . . . ?
P1A N5A C7A C9A -153.1(3) . . . . ?
P1A N5A C7A C10A 87.3(3) . . . . ?
P1A N6A C2A C1A 31.4(4) . . . . ?
P1A N6A C3A C4A 80.1(3) . . . . ?
P1A N6A C3A C5A -38.0(4) . . . . ?
P1A N6A C3A C6A -160.0(3) . . . . ?
P1A N7A C13A C14A -141.2(6) . . . . ?
P1A N7A C11A C12A -109.7(7) . . . . ?
N1A P1A N5A Na1A -15.2(2) . . . . ?
N1A P1A N5A C1A -134.4(3) . . . . ?
N1A P1A N5A C7A 75.7(3) . . . . ?
N1A P1A N6A C2A 108.5(3) . . . . ?
N1A P1A N6A C3A -38.5(3) . . . . ?
N1A P1A N7A C13A 4.9(4) . . . . ?
N1A P1A N7A C11A 171.4(4) . . . . ?
N5A P1A N1A Na1A 16.9(2) . . . . ?
N5A P1A N6A C2A -13.4(3) . . . . ?
N5A P1A N6A C3A -160.4(3) . . . . ?
N5A P1A N7A C13A 134.7(4) . . . . ?
N5A P1A N7A C11A -58.8(4) . . . . ?
N5A C1A C2A N6A -36.8(4) . . . . ?
N5A C7A C8A Na1A -41.8(2) . . . . ?
N6A P1A N1A Na1A -92.2(2) . . . . ?
N6A P1A N5A Na1A 109.62(19) . . . . ?
N6A P1A N5A C1A -9.6(3) . . . . ?
N6A P1A N5A C7A -159.5(2) . . . . ?
N6A P1A N7A C13A -127.6(4) . . . . ?
N6A P1A N7A C11A 38.9(4) . . . . ?
N7A P1A N1A Na1A 142.6(2) . . . . ?
N7A P1A N5A Na1A -143.0(2) . . . . ?
N7A P1A N5A C1A 97.8(3) . . . . ?
N7A P1A N5A C7A -52.1(3) . . . . ?
N7A P1A N6A C2A -123.2(3) . . . . ?
N7A P1A N6A C3A 89.9(3) . . . . ?
C1A N5A C7A C8A 177.3(3) . . . . ?
C1A N5A C7A C9A 58.4(4) . . . . ?
C1A N5A C7A C10A -61.3(4) . . . . ?
C2A N6A C3A C4A -65.0(4) . . . . ?
C2A N6A C3A C5A 176.9(4) . . . . ?
C2A N6A C3A C6A 54.9(4) . . . . ?
C7A N5A C1A C2A -179.1(3) . . . . ?
C9A C7A C8A Na1A 78.2(2) . . . . ?
C10A C7A C8A Na1A -164.6(2) . . . . ?
C3A N6A C2A C1A 179.9(3) . . . . ?
C13A N7A C11A C12A 57.4(8) . . . . ?
C11A N7A C13A C14A 51.4(8) . . . . ?
P2A N8A C15A C16A 29.7(5) . . . . ?
P2A N8A C21A C22A -22.2(4) . . . . ?
P2A N8A C21A C23A -141.7(4) . . . . ?
P2A N8A C21A C24A 99.4(4) . . . . ?
P2A N9A C16A C15A 33.9(4) . . . . ?
P2A N9A C17A C18A 98.2(4) . . . . ?
P2A N9A C17A C19A -20.2(4) . . . . ?
P2A N9A C17A C20A -142.5(3) . . . . ?
P2A N10A C27A C28A 100.3(8) . . . . ?
P2A N10A C25A C26A -125.2(6) . . . . ?
N2A P2A N8A Na1A -19.7(2) . . . . ?
N2A P2A N8A C15A -135.6(4) . . . . ?
N2A P2A N8A C21A 71.1(4) . . . . ?
N2A P2A N9A C16A 105.0(4) . . . . ?
N2A P2A N9A C17A -49.4(3) . . . . ?
N2A P2A N10A C27A -14.9(4) . . . . ?
N2A P2A N10A C25A 179.6(4) . . . . ?
N8A P2A N2A Na1A 22.2(2) . . . . ?
N8A P2A N9A C16A -14.9(4) . . . . ?
N8A P2A N9A C17A -169.4(3) . . . . ?
N8A P2A N10A C27A 113.8(4) . . . . ?
N8A P2A N10A C25A -51.7(4) . . . . ?
N8A C15A C16A N9A -38.8(5) . . . . ?
N9A P2A N2A Na1A -86.0(2) . . . . ?
N9A P2A N8A Na1A 106.3(2) . . . . ?
N9A P2A N8A C15A -9.6(4) . . . . ?
N9A P2A N8A C21A -162.9(3) . . . . ?
N9A P2A N10A C27A -149.0(4) . . . . ?
N9A P2A N10A C25A 45.6(4) . . . . ?
N10A P2A N2A Na1A 148.7(2) . . . . ?
N10A P2A N8A Na1A -147.4(2) . . . . ?
N10A P2A N8A C15A 96.8(3) . . . . ?
N10A P2A N8A C21A -56.6(4) . . . . ?
N10A P2A N9A C16A -126.3(3) . . . . ?
N10A P2A N9A C17A 79.2(3) . . . . ?
C15A N8A C21A C22A -174.7(4) . . . . ?
C15A N8A C21A C23A 65.7(5) . . . . ?
C15A N8A C21A C24A -53.1(5) . . . . ?
C16A N9A C17A C18A -54.8(5) . . . . ?
C16A N9A C17A C19A -173.2(4) . . . . ?
C16A N9A C17A C20A 64.5(5) . . . . ?
C21A N8A C15A C16A -173.5(4) . . . . ?
C17A N9A C16A C15A -169.9(3) . . . . ?
C27A N10A C25A C26A 68.8(7) . . . . ?
C25A N10A C27A C28A -93.3(9) . . . . ?
P4A N15A C44A C43A -31.2(4) . . . . ?
P4A N15A C45A C46A 40.2(4) . . . . ?
P4A N15A C45A C47A -78.8(3) . . . . ?
P4A N15A C45A C48A 161.1(3) . . . . ?
P4A N14A C43A C44A -25.2(5) . . . . ?
P4A N14A C49A C52A 155.8(3) . . . . ?
P4A N14A C49A C50A 37.8(4) . . . . ?
P4A N14A C49A C51A -85.1(4) . . . . ?
P4A N16A C55A C56A 136.6(6) . . . . ?
P4A N16A C53A C54A 112.9(5) . . . . ?
N4A P4A N15A C44A -110.8(3) . . . . ?
N4A P4A N15A C45A 36.7(3) . . . . ?
N4A P4A N14A C43A 131.4(4) . . . . ?
N4A P4A N14A C49A -65.1(4) . . . . ?
N4A P4A N16A C55A -4.9(4) . . . . ?
N4A P4A N16A C53A -172.0(4) . . . . ?
N15A P4A N14A C43A 6.6(4) . . . . ?
N15A P4A N14A C49A 170.1(3) . . . . ?
N15A P4A N16A C55A 125.8(4) . . . . ?
N15A P4A N16A C53A -41.2(4) . . . . ?
N15A C44A C43A N14A 34.5(5) . . . . ?
N14A P4A N15A C44A 15.2(3) . . . . ?
N14A P4A N15A C45A 162.6(3) . . . . ?
N14A P4A N16A C55A -137.5(4) . . . . ?
N14A P4A N16A C53A 55.4(4) . . . . ?
N16A P4A N15A C44A 122.4(3) . . . . ?
N16A P4A N15A C45A -90.1(3) . . . . ?
N16A P4A N14A C43A -100.7(4) . . . . ?
N16A P4A N14A C49A 62.8(4) . . . . ?
C44A N15A C45A C46A -174.1(4) . . . . ?
C44A N15A C45A C47A 66.9(4) . . . . ?
C44A N15A C45A C48A -53.3(5) . . . . ?
C43A N14A C49A C52A -41.6(5) . . . . ?
C43A N14A C49A C50A -159.7(4) . . . . ?
C43A N14A C49A C51A 77.5(5) . . . . ?
C45A N15A C44A C43A 179.4(3) . . . . ?
C49A N14A C43A C44A 170.2(4) . . . . ?
C55A N16A C53A C54A -54.6(7) . . . . ?
C53A N16A C55A C56A -55.6(8) . . . . ?
P3A N12A C30A C29A -34.5(4) . . . . ?
P3A N12A C31A C32A 37.1(4) . . . . ?
P3A N12A C31A C33A -81.6(3) . . . . ?
P3A N12A C31A C34A 157.9(3) . . . . ?
P3A N11A C29A C30A -15.3(5) . . . . ?
P3A N11A C35A C38A 107.1(3) . . . . ?
P3A N11A C35A C36A -11.4(4) . . . . ?
P3A N11A C35A C37A -133.7(3) . . . . ?
P3A N13A C41A C42A 130.5(6) . . . . ?
P3A N13A C39A C40A 115.4(7) . . . . ?
N3A P3A N12A C30A -102.9(3) . . . . ?
N3A P3A N12A C31A 42.3(3) . . . . ?
N3A P3A N11A C29A 119.0(4) . . . . ?
N3A P3A N11A C35A -62.1(4) . . . . ?
N3A P3A N13A C41A -22.8(4) . . . . ?
N3A P3A N13A C39A 168.2(4) . . . . ?
N12A P3A N11A C29A -3.9(4) . . . . ?
N12A P3A N11A C35A 174.9(3) . . . . ?
N12A P3A N13A C41A 107.0(4) . . . . ?
N12A P3A N13A C39A -62.0(4) . . . . ?
N12A C30A C29A N11A 30.7(5) . . . . ?
N11A P3A N12A C30A 22.9(3) . . . . ?
N11A P3A N12A C31A 168.2(3) . . . . ?
N11A P3A N13A C41A -156.2(4) . . . . ?
N11A P3A N13A C39A 34.8(4) . . . . ?
N13A P3A N12A C30A 129.9(3) . . . . ?
N13A P3A N12A C31A -84.8(3) . . . . ?
N13A P3A N11A C29A -112.4(4) . . . . ?
N13A P3A N11A C35A 66.5(4) . . . . ?
C30A N12A C31A C32A -179.8(4) . . . . ?
C30A N12A C31A C33A 61.5(4) . . . . ?
C30A N12A C31A C34A -59.0(4) . . . . ?
C29A N11A C35A C38A -74.1(5) . . . . ?
C29A N11A C35A C36A 167.4(5) . . . . ?
C29A N11A C35A C37A 45.1(5) . . . . ?
C31A N12A C30A C29A 177.9(3) . . . . ?
C35A N11A C29A C30A 165.8(4) . . . . ?
C41A N13A C39A C40A -54.1(9) . . . . ?
C39A N13A C41A C42A -59.8(8) . . . . ?
P1B N5B C1B C2B 28.7(3) . . . . ?
P1B N5B C7B C10B -28.7(3) . . . . ?
P1B N5B C7B C8B -147.6(3) . . . . ?
P1B N5B C7B C9B 92.4(3) . . . . ?
P1B N6B C2B C1B 31.8(3) . . . . ?
P1B N6B C3B C4B 79.5(3) . . . . ?
P1B N6B C3B C5B -38.8(3) . . . . ?
P1B N6B C3B C6B -160.5(3) . . . . ?
P1B N7B C13B C14B -142.9(6) . . . . ?
P1B N7B C11B C12B -111.4(7) . . . . ?
N1B P1B N5B C1B -133.4(3) . . . . ?
N1B P1B N5B C7B 73.8(3) . . . . ?
N1B P1B N5B Na1B -21.94(18) . . . . ?
N1B P1B N6B C2B 107.5(3) . . . . ?
N1B P1B N6B C3B -37.8(3) . . . . ?
N1B P1B N7B C13B 5.7(4) . . . . ?
N1B P1B N7B C11B 175.6(4) . . . . ?
N5B P1B N1B Na1B 25.2(2) . . . . ?
N5B P1B N6B C2B -13.7(3) . . . . ?
N5B P1B N6B C3B -159.0(2) . . . . ?
N5B P1B N7B C13B 135.7(4) . . . . ?
N5B P1B N7B C11B -54.4(4) . . . . ?
N5B C1B C2B N6B -37.2(4) . . . . ?
N6B P1B N1B Na1B -83.1(2) . . . . ?
N6B P1B N5B C1B -9.6(3) . . . . ?
N6B P1B N5B C7B -162.4(2) . . . . ?
N6B P1B N5B Na1B 101.86(18) . . . . ?
N6B P1B N7B C13B -126.7(4) . . . . ?
N6B P1B N7B C11B 43.2(4) . . . . ?
N7B P1B N1B Na1B 151.2(2) . . . . ?
N7B P1B N5B C1B 97.9(3) . . . . ?
N7B P1B N5B C7B -54.9(3) . . . . ?
N7B P1B N5B Na1B -150.65(19) . . . . ?
N7B P1B N6B C2B -123.3(3) . . . . ?
N7B P1B N6B C3B 91.5(3) . . . . ?
C1B N5B C7B C10B 179.9(3) . . . . ?
C1B N5B C7B C8B 61.0(3) . . . . ?
C1B N5B C7B C9B -59.0(3) . . . . ?
C2B N6B C3B C4B -63.9(3) . . . . ?
C2B N6B C3B C5B 177.8(3) . . . . ?
C2B N6B C3B C6B 56.1(4) . . . . ?
C7B N5B C1B C2B -176.4(3) . . . . ?
C3B N6B C2B C1B 178.6(3) . . . . ?
C13B N7B C11B C12B 58.9(8) . . . . ?
C11B N7B C13B C14B 46.6(8) . . . . ?
P2B N8B C15B C16B 27.4(4) . . . . ?
P2B N8B C21B C22B -17.1(4) . . . . ?
P2B N8B C21B C23B -136.5(4) . . . . ?
P2B N8B C21B C24B 104.4(4) . . . . ?
P2B N9B C16B C15B 33.8(4) . . . . ?
P2B N9B C17B C18B 84.7(3) . . . . ?
P2B N9B C17B C19B -34.2(3) . . . . ?
P2B N9B C17B C20B -156.1(3) . . . . ?
P2B N10B C27B C28B 86.8(8) . . . . ?
P2B N10B C25B C26B -123.2(5) . . . . ?
N2B P2B N8B C15B -131.2(3) . . . . ?
N2B P2B N8B C21B 76.4(3) . . . . ?
N2B P2B N9B C16B 105.2(3) . . . . ?
N2B P2B N9B C17B -41.8(3) . . . . ?
N2B P2B N10B C27B -13.5(4) . . . . ?
N2B P2B N10B C25B 171.1(4) . . . . ?
N8B P2B N2B Na1B 18.2(2) . . . . ?
N8B P2B N9B C16B -16.1(3) . . . . ?
N8B P2B N9B C17B -163.1(3) . . . . ?
N8B P2B N10B C27B 117.0(3) . . . . ?
N8B P2B N10B C25B -58.5(4) . . . . ?
N8B C15B C16B N9B -37.6(4) . . . . ?
N9B P2B N2B Na1B -90.0(2) . . . . ?
N9B P2B N8B C15B -7.4(3) . . . . ?
N9B P2B N8B C21B -159.8(3) . . . . ?
N9B P2B N10B C27B -145.5(3) . . . . ?
N9B P2B N10B C25B 39.1(4) . . . . ?
N10B P2B N2B Na1B 144.9(2) . . . . ?
N10B P2B N8B C15B 99.7(3) . . . . ?
N10B P2B N8B C21B -52.6(3) . . . . ?
N10B P2B N9B C16B -126.0(3) . . . . ?
N10B P2B N9B C17B 87.0(3) . . . . ?
C15B N8B C21B C22B -168.3(4) . . . . ?
C15B N8B C21B C23B 72.4(4) . . . . ?
C15B N8B C21B C24B -46.8(4) . . . . ?
C16B N9B C17B C18B -60.5(4) . . . . ?
C16B N9B C17B C19B -179.4(4) . . . . ?
C16B N9B C17B C20B 58.7(4) . . . . ?
C21B N8B C15B C16B -177.6(3) . . . . ?
C17B N9B C16B C15B -177.2(3) . . . . ?
C27B N10B C25B C26B 61.2(7) . . . . ?
C25B N10B C27B C28B -97.5(9) . . . . ?
P4B N15B C44B C43B -31.8(4) . . . . ?
P4B N15B C45B C46B 40.1(3) . . . . ?
P4B N15B C45B C47B -78.7(3) . . . . ?
P4B N15B C45B C48B 161.1(3) . . . . ?
P4B N14B C43B C44B -25.4(4) . . . . ?
P4B N14B C49B C52B 148.7(3) . . . . ?
P4B N14B C49B C50B 30.3(3) . . . . ?
P4B N14B C49B C51B -91.7(3) . . . . ?
P4B N16B C55B C56B 128.2(6) . . . . ?
P4B N16B C53B C54B 108.6(5) . . . . ?
N4B P4B N15B C44B -108.9(3) . . . . ?
N4B P4B N15B C45B 38.4(3) . . . . ?
N4B P4B N14B C43B 129.1(3) . . . . ?
N4B P4B N14B C49B -69.1(3) . . . . ?
N4B P4B N16B C55B -4.3(4) . . . . ?
N4B P4B N16B C53B -173.4(3) . . . . ?
N15B P4B N4B Ce1 83.0(9) . . . . ?
N15B P4B N14B C43B 6.5(3) . . . . ?
N15B P4B N14B C49B 168.3(3) . . . . ?
N15B P4B N16B C55B 126.0(3) . . . . ?
N15B P4B N16B C53B -43.0(4) . . . . ?
N15B C44B C43B N14B 35.2(4) . . . . ?
N14B P4B N4B Ce1 -26.1(9) . . . . ?
N14B P4B N15B C44B 15.6(3) . . . . ?
N14B P4B N15B C45B 162.8(3) . . . . ?
N14B P4B N16B C55B -137.0(4) . . . . ?
N14B P4B N16B C53B 54.0(4) . . . . ?
N16B P4B N4B Ce1 -151.9(8) . . . . ?
N16B P4B N15B C44B 122.8(3) . . . . ?
N16B P4B N15B C45B -89.9(3) . . . . ?
N16B P4B N14B C43B -101.6(3) . . . . ?
N16B P4B N14B C49B 60.2(3) . . . . ?
C44B N15B C45B C46B -174.6(4) . . . . ?
C44B N15B C45B C47B 66.7(4) . . . . ?
C44B N15B C45B C48B -53.5(4) . . . . ?
C43B N14B C49B C52B -50.6(4) . . . . ?
C43B N14B C49B C50B -169.1(4) . . . . ?
C43B N14B C49B C51B 68.9(4) . . . . ?
C45B N15B C44B C43B 178.8(3) . . . . ?
C49B N14B C43B C44B 171.9(3) . . . . ?
C55B N16B C53B C54B -60.9(6) . . . . ?
C53B N16B C55B C56B -62.2(7) . . . . ?
P3B N12B C30B C29B -30.3(4) . . . . ?
P3B N12B C31B C32B 34.8(4) . . . . ?
P3B N12B C31B C33B -84.1(3) . . . . ?
P3B N12B C31B C34B 155.7(3) . . . . ?
P3B N11B C29B C30B -26.0(4) . . . . ?
P3B N11B C35B C36B 154.8(3) . . . . ?
P3B N11B C35B C37B 36.3(3) . . . . ?
P3B N11B C35B C38B -85.5(3) . . . . ?
P3B N13B C41B C42B 137.0(6) . . . . ?
P3B N13B C39B C40B 104.4(7) . . . . ?
N3B P3B N12B C30B -110.8(3) . . . . ?
N3B P3B N12B C31B 40.5(3) . . . . ?
N3B P3B N11B C29B 131.2(4) . . . . ?
N3B P3B N11B C35B -66.2(3) . . . . ?
N3B P3B N13B C41B -11.2(4) . . . . ?
N3B P3B N13B C39B -173.5(3) . . . . ?
N12B P3B N11B C29B 7.7(3) . . . . ?
N12B P3B N11B C35B 170.3(3) . . . . ?
N12B P3B N13B C41B 119.8(4) . . . . ?
N12B P3B N13B C39B -42.4(4) . . . . ?
N12B C30B C29B N11B 34.5(4) . . . . ?
N11B P3B N12B C30B 14.0(3) . . . . ?
N11B P3B N12B C31B 165.4(3) . . . . ?
N11B P3B N13B C41B -143.1(4) . . . . ?
N11B P3B N13B C39B 54.6(4) . . . . ?
N13B P3B N12B C30B 120.8(3) . . . . ?
N13B P3B N12B C31B -87.8(3) . . . . ?
N13B P3B N11B C29B -100.7(3) . . . . ?
N13B P3B N11B C35B 61.9(3) . . . . ?
C30B N12B C31B C32B -175.5(4) . . . . ?
C30B N12B C31B C33B 65.7(4) . . . . ?
C30B N12B C31B C34B -54.6(4) . . . . ?
C29B N11B C35B C36B -43.7(4) . . . . ?
C29B N11B C35B C37B -162.3(4) . . . . ?
C29B N11B C35B C38B 75.9(4) . . . . ?
C31B N12B C30B C29B 176.2(3) . . . . ?
C35B N11B C29B C30B 170.6(3) . . . . ?
C41B N13B C39B C40B -58.6(8) . . . . ?
C39B N13B C41B C42B -59.8(8) . . . . ?
Na1B N5B C1B C2B -57.9(3) . . . . ?
Na1B N5B C7B C10B 54.9(3) . . . . ?
Na1B N5B C7B C8B -64.0(3) . . . . ?
Na1B N5B C7B C9B 176.0(3) . . . . ?
C2S_1 O1S_1 C3S_1 C4S_1 -179.6(7) . . . . ?
C3S_1 O1S_1 C2S_1 C1S_1 -175.8(6) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT922_ab-b174             
;
PROBLEM: wR2 in the CIF and FCF Differ by ............... 0.0066 Check
RESPONSE: A few disagreeable reflections were omitted from the 
final cycles of the least-squares refinement (beam stop blocked 
etc.).  This could be
the source of the difference. The difference is small and gave 
a better model (and can be easily included again).
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ag-jb
_database_code_depnum_ccdc_archive 'CCDC 2248373'
loop_
_audit_author_name
_audit_author_address
'John Bacsa' 'Emory University'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ag-jb               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: 
These missing reflections below ThetaMin may be due to beam stop obstruction or 
detector saturation. Given the size of the molecular structure, which contains about 
400 atoms, it is not unexpected to have missing reflections. 
While the data-to-parameter ratio remains good at about 13, it is important to note that 
missing reflections may impact the quality of the data 
and may affect the accuracy of the results obtained, but their number is small.

;
# end Validation Reply Form
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H128 Ce Li N16 P4), C4 H10 O'
_chemical_formula_sum            'C116 H266 Ce2 Li2 N32 O P8'
_chemical_formula_weight         2667.47
_chemical_melting_point          ?
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.658(6)
_cell_length_b                   22.627(5)
_cell_length_c                   25.312(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.73(3)
_cell_angle_gamma                90
_cell_volume                     14786(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1161 before and 0.0964 after correction.
The Ratio of minimum to maximum transmission is 0.7817.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 1.00 0.1350
2.00 0.00 -1.00 0.1930
0.00 1.00 1.00 0.1040
0.00 -1.00 -1.00 0.1180
-1.00 1.00 0.00 0.1440
1.00 -1.00 0.00 0.1250
0.00 1.00 -1.00 0.1420
0.00 1.00 0.00 0.1430
0.00 -1.00 0.00 0.0900
1.00 2.00 -1.00 0.1650
3.00 1.00 -2.00 0.1710
-2.00 2.00 1.00 0.1290
2.00 1.00 -2.00 0.1630
0.00 -2.00 1.00 0.0940
0.00 2.00 -1.00 0.1590
1.00 -1.00 -2.00 0.1250
1.00 -1.00 1.00 0.0910
-1.00 1.00 -1.00 0.1330
1.00 2.00 1.00 0.1120
-1.00 -2.00 -1.00 0.1100
1.00 -2.00 0.00 0.1100
1.00 -2.00 -1.00 0.1130
0.00 1.00 2.00 0.0910
2.00 -1.00 -2.00 0.1360
-2.00 1.00 2.00 0.1080
-1.00 -2.00 2.00 0.1090
1.00 0.00 -2.00 0.1210
1.00 2.00 0.00 0.1370
-1.00 -2.00 0.00 0.1190
-1.00 -1.00 0.00 0.1360
1.00 1.00 0.00 0.1480
0.00 0.00 1.00 0.0840
0.00 0.00 -1.00 0.1250
-1.00 0.00 0.00 0.1370
1.00 0.00 0.00 0.1590
-2.00 0.00 -1.00 0.1230
2.00 1.00 1.00 0.1040
2.00 0.00 1.00 0.1000
-2.00 3.00 -1.00 0.1440
2.00 -3.00 1.00 0.0830
-2.00 -3.00 -1.00 0.1050

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.224
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            249753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24644
_reflns_number_total             27060
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00051(3)
_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   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2160
_refine_ls_number_reflns         27060
_refine_ls_number_restraints     7411
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+165.3097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N17, N17}
{N17, N17}
{N1, N1B}
3. Restrained distances
 C202-C201 = C204-C203
 1.528 with sigma of 0.002
 C24'-C23' = C24-C23
 1.525 with sigma of 0.002
 C2-C1
 1.525 with sigma of 0.002
 C12-C11 = C14-C13
 1.528 with sigma of 0.002
 C30D-C303
 1.528 with sigma of 0.002
 C94-C93 = C94'-C93 = C92-C91
 1.525 with sigma of 0.02
 C12_1-C11_1 = C127_7-C117_7 = C147_7-C137_7 = C127_8-C117_8 = C147_8-C137_8
 1.528 with sigma of 0.002
 C14_1-C13_1
 1.528 with sigma of 0.002
 C14_2-C13_2 = C12_2-C11_2 = C127_9-C117_9 = C147_9-C137_9
 1.525 with sigma of 0.03
 C27_3-C17_3 = C27_4-C17_4
 1.525 with sigma of 0.002
 P17_8-N47_8 \\sim P17_8-N57_8 \\sim P1_1-N3_1 \\sim P1_1-N2_1 \\sim P2-N22
\\sim P2-N21
 with sigma of 0.0002
 P2-N21 \\sim P2-N22
 with sigma of 0.002
 N20-N2 \\sim N30-N3 \\sim N67_9-N17_9 \\sim N4_2-N1_2
 with sigma of 0.0002
 N67_4-N47_4 \\sim N22-N20 \\sim N32-N30 \\sim N6-N4
 with sigma of 0.0002
 C27_7-C17_7 \\sim C27_8-C17_8 \\sim C54-C53 \\sim C2-C1 \\sim C27_4-C17_4
\\sim C34-C33 \\sim C2_1-
 C1_1 \\sim C24-C23
 with sigma of 0.002
 N30-N3 \\sim N67_4-N17_4
 with sigma of 0.0002
 N67_9-C117_9 \\sim N67_8-C117_8 \\sim N67_9-C137_9 \\sim N67_8-C137_8 \\sim
N50-C503 \\sim N50-
 C501 \\sim N30-C301 \\sim N30-C303 \\sim N67_3-C117_3 \\sim N67_4-C117_4
 with sigma of 0.002
 C322-C32 \\sim C323-C32 \\sim C321-C32 \\sim C67_9-C37_9 \\sim C47_9-C37_9
\\sim C67_3-C37_3 ~
 C47_3-C37_3 \\sim C57_3-C37_3
 with sigma of 0.002
 C522-C52 \\sim C521-C52 \\sim C523-C52 \\sim C512-C51 \\sim C511-C51 \\sim
C513-C51
 with sigma of 0.0002
 N67_7-N57_7 \\sim N67_8-N57_8 \\sim N6-N4
 with sigma of 0.0002
 N6-C11 \\sim N6-C13
 with sigma of 0.002
 C12-C11 \\sim C14-C13
 with sigma of 0.02
 C304-C303 \\sim C30D-C303
 with sigma of 0.002
 C30D-C303 \\sim C304-C303
 with sigma of 0.02
 O1-C93 \\sim O1-C91
 with sigma of 0.02
 P1_1-N1_1 \\sim P17_8-N17_8
 with sigma of 0.02
 N17_9-N1_2 \\sim N17_8-N1_1
 with sigma of 0.0002
 P17_8-N17_8 \\sim P1_1-N1_1
 with sigma of 0.0002
 N4_1-C13_1 \\sim N4_2-C13_2 \\sim N4_2-C11_2 \\sim N4_1-C11_1
 with sigma of 0.02
 P1_2-N1_2 \\sim P17_9-N17_9
 with sigma of 0.02
 P17_9-N17_9 \\sim P1_2-N1_2
 with sigma of 0.02
 C12_2-C11_2 \\sim C14_2-C13_2 \\sim C147_9-C137_9 \\sim C127_9-C117_9
 with sigma of 0.02
 P17_3-N57_3 \\sim P17_4-N57_4 \\sim P17_4-N47_4 \\sim P17_3-N47_3
 with sigma of 0.02
 C127_9-C117_9 \\sim C147_9-C137_9 \\sim C127_3-C117_3
 with sigma of 0.002
 P17_7-N17_7 \\sim P17_6-N17_6
 with sigma of 0.02
 C47_6-C37_6 \\sim C67_6-C37_6 \\sim C57_6-C37_6
 with sigma of 0.002
 P17_8-N17_8 \\sim P17_9-N17_9
 with sigma of 0.02
 P17_9-N47_9 \\sim P17_8-N47_8 \\sim P17_9-N57_9 \\sim P17_8-N57_8
 with sigma of 0.02
 P17_9-N67_9 \\sim P17_8-N67_8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N21) \\sim Ueq, Uanis(N21') \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C211) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C1) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N5B) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N6B) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C2) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C8B) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C12) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(C10B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(P17_4) \\sim Ueq, Uanis(P17_3) \\sim Ueq: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(P17_3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(N47_3) \\sim Ueq, Uanis(N47_4) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(N57_4) \\sim Ueq, Uanis(N57_3) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C137_3) \\sim Ueq, Uanis(C137_4) \\sim Ueq, Uanis(N67_4) \\sim Ueq,
Uanis(N67_3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(N67_3) \\sim Ueq, Uanis(N67_4) \\sim Ueq: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C17_3) \\sim Ueq, Uanis(C27_4) \\sim Ueq, Uanis(C27_3) \\sim Ueq: with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17_4) \\sim Ueq, Uanis(C17_3) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C27_3) \\sim Ueq, Uanis(C27_4) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C37_4) \\sim Ueq, Uanis(C37_3) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C127_3) \\sim Ueq, Uanis(C127_4) \\sim Ueq, Uanis(C117_4) \\sim Ueq,
Uanis(C117_3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C137_3) \\sim Ueq, Uanis(C137_4) \\sim Ueq: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(P17_7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C147_7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(N21) = Uanis(N22)
Uanis(C22') = Uanis(C22)
Uanis(C23') = Uanis(C23)
Uanis(C211) = Uanis(C21A)
Uanis(C21B) = Uanis(C212)
Uanis(C22A) = Uanis(C222)
Uanis(N1) = Uanis(N1B)
Uanis(P1B) = Uanis(P1)
Uanis(N4) = Uanis(N4B)
Uanis(N5) = Uanis(N5B)
Uanis(N6B) = Uanis(N6)
Uanis(C1) = Uanis(C1B)
Uanis(C2) = Uanis(C2B)
Uanis(C4) = Uanis(C4B)
Uanis(C5) = Uanis(C5B)
Uanis(C6) = Uanis(C6B)
Uanis(C8) = Uanis(C8B)
Uanis(C9) = Uanis(C9B)
Uanis(C10) = Uanis(C10B)
Uanis(C11) = Uanis(C11B)
Uanis(C12B) = Uanis(C12)
Uanis(C13B) = Uanis(C13)
Uanis(C14B) = Uanis(C14)
Uanis(C14) = Uanis(C14B)
Uanis(N17_8) = Uanis(N1_1)
Uanis(N1_2) = Uanis(N1_1)
Uanis(P1_2) = Uanis(P1_1)
Uanis(P1_1) = Uanis(P1_2)
Uanis(N2_1) = Uanis(N2_2)
Uanis(N3_1) = Uanis(N3_2)
Uanis(N4_2) = Uanis(N4_1)
Uanis(C5_1) = Uanis(C5_2)
Uanis(C6_2) = Uanis(C6_1)
Uanis(C7_1) = Uanis(C7_2)
Uanis(C11_2) = Uanis(C11_1)
Uanis(C13_1) = Uanis(C13_2)
Uanis(C14_1) = Uanis(C14_2)
Uanis(N17_9) = Uanis(N1_2)
Uanis(N17_3) = Uanis(N17_4)
Uanis(N47_4) = Uanis(N47_3)
Uanis(N57_3) = Uanis(N57_4)
Uanis(N67_4) = Uanis(N67_3)
Uanis(C17_3) = Uanis(C17_4)
Uanis(C107_4) = Uanis(C107_3)
Uanis(C147_3) = Uanis(C147_4)
Uanis(N17_6) = Uanis(N17_7)
Uanis(P17_6) = Uanis(P17_7)
Uanis(N57_6) = Uanis(N57_7)
Uanis(C27_6) = Uanis(C27_7)
Uanis(C47_7) = Uanis(C47_6)
Uanis(C77_6) = Uanis(C77_7)
Uanis(C87_6) = Uanis(C87_7)
Uanis(C97_7) = Uanis(C97_6)
Uanis(C117_6) = Uanis(C117_7)
Uanis(C127_6) = Uanis(C127_7)
Uanis(N17_8) = Uanis(N17_9)
Uanis(P17_8) = Uanis(P17_9)
Uanis(N47_9) = Uanis(N47_8)
Uanis(N47_8) = Uanis(N47_9)
Uanis(N57_8) = Uanis(N57_9)
Uanis(N67_9) = Uanis(N67_8)
Uanis(C47_9) = Uanis(C57_8)
Uanis(C67_8) = Uanis(C67_9)
Uanis(C97_8) = Uanis(C97_9)
Uanis(C117_8) = Uanis(C117_9)
Uanis(C127_8) = Uanis(C127_9)
Uanis(C147_9) = Uanis(C147_8)
5. Rigid body (RIGU) restrains
 P2, N20, C201, C202, C203, C204, N21, N22, C21, C23, C24, C211, C212, C213,
 N21', N22', C21', C21A, C21B, C21C, C23', C24', C22, C221, C222, C223, C22',
 C22A, C22B, C22C, N2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 P2, N2, N20, C201, C202, C203, C204, N21, N22, C21, C22, C23, C24, C211, C212,
  C213, C221, C222, C223
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 P2, N2, N20, C201, C202, C203, C204, N21, N22, C21, C22, C23, C24, C211, C212,
  C213, C221, C222, C223, N21', N22', C21', C21A, C21B, C21C, C22', C22A, C22B,
 C22C, C23', C24'
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 N1, P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C93, C94
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 C93, C94'
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 N1_1, C9_2, C1_2, C12_1, P1_2, C8_1, C5_2, P1_1, C13_2, C6_1, N3_2, N2_1,
 C3_2, C10_1, C7_2, N3_1, C11_2, C14_1, N1_2, N4_1, N2_2, C7_1, N4_2, C1_1,
 C2_2, C9_1, C4_2, C2_1, C6_2, C11_1, C8_2, C3_1, C10_2, C13_1, C12_2, C4_1,
 C14_2, C5_1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 N1_1, P1_1, N2_1, N3_1, N4_1, C1_1, C7_1, C2_1, C3_1, C11_1, C13_1, C8_1,
 C9_1, C10_1, C4_1, C5_1, C6_1, C12_1, C14_1, N1_2, P1_2, N2_2, N3_2, N4_2,
 C1_2, C7_2, C2_2, C3_2, C11_2, C13_2, C8_2, C9_2, C10_2, C4_2, C5_2, C6_2,
 C12_2, C14_2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 P17_3, N47_3, N57_3, N67_3, C17_3, C27_3, C37_3, C47_3, C57_3, C67_3, C77_3,
 C87_3, C97_3, C107_3, C117_3, C127_3, C137_3, C147_3, P17_4, N47_4, N57_4,
 N67_4, C17_4, C27_4, C37_4, C47_4, C57_4, C67_4, C77_4, C87_4, C97_4, C107_4,
 C117_4, C127_4, C137_4, C147_4, N17_3, N17_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 N17_4, C127_4, C87_4, P17_4, C67_4, N47_4, C107_4, N57_4, C147_4, N67_4,
 C77_4, C17_4, C97_4, C27_4, C117_4, C37_4, C137_4, C47_4, C57_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 P17_4, N47_4, N57_4, N67_4, C17_4, C27_4, C37_4, C47_4, C57_4, C67_4, C77_4,
 C87_4, C97_4, C107_4, C117_4, C127_4, C137_4, C147_4, N17_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 N17_6, C127_6, C87_6, P17_6, C67_6, N47_6, C107_6, N57_6, C147_6, N67_6,
 C77_6, C17_6, C97_6, C27_6, C117_6, C37_6, C137_6, C47_6, C57_6
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 N17_7, C127_7, C87_7, P17_7, C67_7, N47_7, C107_7, N57_7, C147_7, N67_7,
 C77_7, C17_7, C97_7, C27_7, C117_7, C37_7, C137_7, C47_7, C57_7
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 N17_7, H97C_7, C77_7, P17_7, C147_7, N47_7, H87C_7, N57_7, H10C_7, N67_7,
 H67B_7, C17_7, H87A_7, H17A_7, H97A_7, H17B_7, H10A_7, C27_7, C127_7, H27A_7,
 H67A_7, H27B_7, H67C_7, C37_7, C87_7, C47_7, H87B_7, H47A_7, C97_7, H47B_7,
 H97B_7, H47C_7, C107_7, C57_7, H10B_7, H57A_7, C117_7, H57B_7, C137_7, H57C_7,
 C67_7
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 N17_8, C127_8, C87_8, P17_8, C67_8, N47_8, C107_8, N57_8, C147_8, N67_8,
 C77_8, C17_8, C97_8, C27_8, C117_8, C37_8, C137_8, C47_8, C57_8
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 N17_9, C127_9, C87_9, P17_9, C67_9, N47_9, C107_9, N57_9, C147_9, N67_9,
 C77_9, C17_9, C97_9, C27_9, C117_9, C37_9, C137_9, C47_9, C57_9
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
6. Same fragment restrains
{P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14}
sigma for 1-2: 0.02, 1-3: 0.02
as in
{P1B, N4B, N5B, N6B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B,
C12B, C13B, C14B}
{N1, P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14} sigma for 1-2: 0.02, 1-3: 0.02
as in
{N1_1, P1_1, N2_1, N3_1, N4_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1, C11_1, C12_1, C13_1, C14_1}
{N1, P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14} sigma for 1-2: 0.02, 1-3: 0.02
as in
{N17_9, P17_9, N47_9, N57_9, N67_9, C17_9, C27_9, C37_9, C47_9, C57_9, C67_9,
C77_9, C87_9, C97_9, C107_9, C117_9, C127_9, C137_9, C147_9}
{O1, C93, C94'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C91, C92}
{P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14}
sigma for 1-2: 0.002, 1-3: 0.002
as in
{P17_4, N47_4, N57_4, N67_4, C17_4, C27_4, C37_4, C47_4, C57_4, C67_4, C77_4,
C87_4, C97_4, C107_4, C117_4, C127_4, C137_4, C147_4}
{N1, P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14} sigma for 1-2: 0.02, 1-3: 0.02
as in
{N1_2, P1_2, N2_2, N3_2, N4_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
C9_2, C10_2, C11_2, C12_2, C13_2, C14_2}
{P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14}
sigma for 1-2: 0.02, 1-3: 0.02
as in
{P17_7, N47_7, N57_7, N67_7, C17_7, C27_7, C37_7, C47_7, C57_7, C67_7, C77_7,
C87_7, C97_7, C107_7, C117_7, C127_7, C137_7, C147_7}
{P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14}
sigma for 1-2: 0.02, 1-3: 0.02
as in
{P17_8, N47_8, N57_8, N67_8, C17_8, C27_8, C37_8, C47_8, C57_8, C67_8, C77_8,
C87_8, C97_8, C107_8, C117_8, C127_8, C137_8, C147_8}
{P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14}
sigma for 1-2: 0.02, 1-3: 0.02
as in
{P17_3, N47_3, N57_3, N67_3, C17_3, C27_3, C37_3, C47_3, C57_3, C67_3, C77_3,
C87_3, C97_3, C107_3, C117_3, C127_3, C137_3, C147_3}
{P1, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14}
sigma for 1-2: 0.02, 1-3: 0.02
as in
{P17_6, N47_6, N57_6, N67_6, C17_6, C27_6, C37_6, C47_6, C57_6, C67_6, C77_6,
C87_6, C97_6, C107_6, C117_6, C127_6, C137_6, C147_6}
7. Others
 Sof(N1)=Sof(P1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(N17)=Sof(P17)=Sof(N47)=Sof(N57)=Sof(N67)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C37)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C77)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C117)=Sof(H11A)=
 Sof(H11B)=Sof(C127)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C137)=Sof(H13A)=
 Sof(H13B)=Sof(C147)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(N17)=Sof(P17)=Sof(N47)=
 Sof(N57)=Sof(N67)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C37)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C77)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C107)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C117)=Sof(H11A)=Sof(H11B)=Sof(C127)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C137)=Sof(H13A)=Sof(H13B)=Sof(C147)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(N1)=Sof(P1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(N17)=Sof(P17)=Sof(N47)=Sof(N57)=Sof(N67)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C37)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C77)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C117)=Sof(H11A)=
 Sof(H11B)=Sof(C127)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C137)=Sof(H13A)=
 Sof(H13B)=Sof(C147)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(N17)=Sof(P17)=Sof(N47)=
 Sof(N57)=Sof(N67)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C37)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C77)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C107)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C117)=Sof(H11A)=Sof(H11B)=Sof(C127)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C137)=Sof(H13A)=Sof(H13B)=Sof(C147)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=FVAR(1)
 Fixed Sof: N21(0.5) N22(0.5) C21(0.5) C22(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) C211(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C212(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) C213(0.5) H21G(0.5) H21H(0.5) H21I(0.5)
 C221(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C222(0.5) H22D(0.5) H22E(0.5)
 H22F(0.5) C223(0.5) H22G(0.5) H22H(0.5) H22I(0.5) N21'(0.5) N22'(0.5)
 C21'(0.5) C21A(0.5) H21J(0.5) H21K(0.5) H21L(0.5) C21B(0.5) H21M(0.5)
 H21N(0.5) H21O(0.5) C21C(0.5) H21P(0.5) H21Q(0.5) H21R(0.5) C22'(0.5)
 C22A(0.5) H22J(0.5) H22K(0.5) H22L(0.5) C22B(0.5) H22M(0.5) H22N(0.5)
 H22O(0.5) C22C(0.5) H22P(0.5) H22Q(0.5) H22R(0.5) C23'(0.5) H23C(0.5)
 H23D(0.5) C24'(0.5) H24C(0.5) H24D(0.5) N1(0.5) P1(0.5) N4(0.5) N5(0.5)
 N6(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) N1B(0.5) P1B(0.5) N4B(0.5) N5B(0.5)
 N6B(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C3B(0.5)
 C4B(0.5) H4BA(0.5) H4BB(0.5) H4BC(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) H5BC(0.5)
 C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C7B(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5)
 H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C10B(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C11B(0.5) H11C(0.5) H11D(0.5) C12B(0.5) H12D(0.5) H12E(0.5)
 H12F(0.5) C13B(0.5) H13C(0.5) H13D(0.5) C14B(0.5) H14D(0.5) H14E(0.5)
 H14F(0.5) H30H(0.5) H30I(0.5) H30F(0.5) H30G(0.5) C304(0.5) H30J(0.5)
 H30K(0.5) H30L(0.5) C30D(0.5) H30M(0.5) H30N(0.5) H30O(0.5) H93C(0.5)
 H93D(0.5) H93A(0.5) H93B(0.5) C94'(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C94(0.5)
 H94D(0.5) H94E(0.5) H94F(0.5) N17(0.5) P17(0.5) N47(0.5) N57(0.5) N67(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) C27(0.5) H27A(0.5) H27B(0.5) C37(0.5) C47(0.5)
 H47A(0.5) H47B(0.5) H47C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C67(0.5)
 H67A(0.5) H67B(0.5) H67C(0.5) C77(0.5) C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5)
 C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C107(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 C117(0.5) H11A(0.5) H11B(0.5) C127(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C137(0.5) H13A(0.5) H13B(0.5) C147(0.5) H14A(0.5) H14B(0.5) H14C(0.5) N17(0.5)
 P17(0.5) N47(0.5) N57(0.5) N67(0.5) C17(0.5) H17A(0.5) H17B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) C37(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) H57C(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C77(0.5)
 C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5)
 C107(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C117(0.5) H11A(0.5) H11B(0.5)
 C127(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C137(0.5) H13A(0.5) H13B(0.5)
 C147(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C203(H20F,H20G), C23(H23A,H23B), C24(H24A,H24B), C23'(H23C,
 H23D), C24'(H24C,H24D), C301(H30A,H30B), C33(H33A,H33B), C34(H34A,H34B),
 C53(H53A,H53B), C54(H54A,H54B), C501(H50A,H50B), C503(H50F,H50G), C1(H1A,H1B),
 C2(H2A,H2B), C11(H11A,H11B), C13(H13A,H13B), C1B(H1BA,H1BB), C2B(H2BA,H2BB),
 C11B(H11C,H11D), C13B(H13C,H13D), C303(H30H,H30I), C303(H30F,H30G), C91(H91A,
 H91B), C93(H93C,H93D), C93(H93A,H93B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,
 H11B), C13(H13A,H13B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,
 H13B), C17(H17A,H17B), C27(H27A,H27B), C117(H11A,H11B), C137(H13A,H13B),
 C17(H17A,H17B), C27(H27A,H27B), C117(H11A,H11B), C137(H13A,H13B), C17(H17A,
 H17B), C27(H27A,H27B), C117(H11A,H11B), C137(H13A,H13B), C17(H17A,H17B),
 C27(H27A,H27B), C117(H11A,H11B), C137(H13A,H13B), C17(H17A,H17B), C27(H27A,
 H27B), C117(H11A,H11B), C137(H13A,H13B), C17(H17A,H17B), C27(H27A,H27B),
 C117(H11A,H11B), C137(H13A,H13B)
8.b Idealised Me refined as rotating group:
 C202(H20C,H20D,H20E), C204(H20H,H20I,H20J), C211(H21A,H21B,H21C), C212(H21D,
 H21E,H21F), C213(H21G,H21H,H21I), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F),
 C223(H22G,H22H,H22I), C21A(H21J,H21K,H21L), C21B(H21M,H21N,H21O), C21C(H21P,
 H21Q,H21R), C22A(H22J,H22K,H22L), C22B(H22M,H22N,H22O), C22C(H22P,H22Q,H22R),
 C302(H30C,H30D,H30E), C311(H31A,H31B,H31C), C312(H31D,H31E,H31F), C313(H31G,
 H31H,H31I), C321(H32A,H32B,H32C), C322(H32D,H32E,H32F), C323(H32G,H32H,H32I),
 C502(H50C,H50D,H50E), C504(H50H,H50I,H50J), C511(H51A,H51B,H51C), C512(H51D,
 H51E,H51F), C513(H51G,H51H,H51I), C521(H52A,H52B,H52C), C522(H52D,H52E,H52F),
 C523(H52G,H52H,H52I), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,
 H6BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F),
 C12B(H12D,H12E,H12F), C14B(H14D,H14E,H14F), C304(H30J,H30K,H30L), C30D(H30M,
 H30N,H30O), C92(H92A,H92B,H92C), C94'(H94A,H94B,H94C), C94(H94D,H94E,H94F),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C4(H4A,
 H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C47(H47A,H47B,
 H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C87(H87A,H87B,H87C), C97(H97A,
 H97B,H97C), C107(H10A,H10B,H10C), C127(H12A,H12B,H12C), C147(H14A,H14B,H14C),
 C47(H47A,H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C87(H87A,H87B,
 H87C), C97(H97A,H97B,H97C), C107(H10A,H10B,H10C), C127(H12A,H12B,H12C),
 C147(H14A,H14B,H14C), C47(H47A,H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,
 H67C), C87(H87A,H87B,H87C), C97(H97A,H97B,H97C), C107(H10A,H10B,H10C),
 C127(H12A,H12B,H12C), C147(H14A,H14B,H14C), C47(H47A,H47B,H47C), C57(H57A,H57B,
 H57C), C67(H67A,H67B,H67C), C87(H87A,H87B,H87C), C97(H97A,H97B,H97C),
 C107(H10A,H10B,H10C), C127(H12A,H12B,H12C), C147(H14A,H14B,H14C), C47(H47A,
 H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C87(H87A,H87B,H87C),
 C97(H97A,H97B,H97C), C107(H10A,H10B,H10C), C127(H12A,H12B,H12C), C147(H14A,
 H14B,H14C), C47(H47A,H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C),
 C87(H87A,H87B,H87C), C97(H97A,H97B,H97C), C107(H10A,H10B,H10C), C127(H12A,H12B,
 H12C), C147(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.10388(2) 0.35353(2) 0.81897(2) 0.02080(10) Uani 1 1 d . . . . .
Ce2 Ce 0.39590(2) 0.63246(2) 0.69425(2) 0.02621(11) Uani 1 1 d . . . . .
P2 P 0.01114(7) 0.41560(8) 0.67147(7) 0.0307(4) Uani 1 1 d D U . . .
N2 N 0.0444(2) 0.3819(3) 0.72698(14) 0.0319(13) Uani 1 1 d D U . . .
N20 N -0.0160(2) 0.37287(19) 0.61280(14) 0.0428(15) Uani 1 1 d D U . . .
C201 C 0.0040(3) 0.3111(4) 0.6161(4) 0.054(2) Uani 1 1 d D U . . .
H20A H 0.026610 0.301608 0.657678 0.064 Uiso 1 1 calc R U . . .
H20B H 0.025475 0.309358 0.594384 0.064 Uiso 1 1 calc R U . . .
C202 C -0.0383(4) 0.2640(5) 0.5915(6) 0.097(4) Uani 1 1 d D U . . .
H20C H -0.059653 0.271503 0.549741 0.146 Uiso 1 1 calc R U . . .
H20D H -0.060026 0.265489 0.612551 0.146 Uiso 1 1 calc R U . . .
H20E H -0.022256 0.224898 0.596525 0.146 Uiso 1 1 calc R U . . .
C203 C -0.0408(3) 0.3976(5) 0.5535(3) 0.063(3) Uani 1 1 d D U . . .
H20F H -0.029734 0.374553 0.527693 0.075 Uiso 1 1 calc R U . . .
H20G H -0.028745 0.438746 0.554552 0.075 Uiso 1 1 calc R U . . .
C204 C -0.1000(3) 0.3974(9) 0.5270(5) 0.122(6) Uani 1 1 d D U . . .
H20H H -0.114044 0.413962 0.487339 0.183 Uiso 1 1 calc R U . . .
H20I H -0.111400 0.421451 0.551449 0.183 Uiso 1 1 calc R U . . .
H20J H -0.112356 0.356800 0.525361 0.183 Uiso 1 1 calc R U . . .
N21 N 0.0441(2) 0.4691(3) 0.6545(3) 0.0314(18) Uani 0.5 1 d D U P A 1
N22 N -0.03319(17) 0.46801(19) 0.6665(3) 0.0314(18) Uani 0.5 1 d D U P A 1
C21 C 0.0956(7) 0.4648(8) 0.6506(7) 0.037(2) Uani 0.5 1 d . U P A 1
C22 C -0.0702(6) 0.4547(8) 0.6917(7) 0.037(2) Uani 0.5 1 d . U P A 1
C23 C 0.0276(6) 0.5325(7) 0.6549(7) 0.042(2) Uani 0.5 1 d D U P A 1
H23A H 0.008608 0.548202 0.614609 0.051 Uiso 0.5 1 calc R U P A 1
H23B H 0.057629 0.558301 0.677353 0.051 Uiso 0.5 1 calc R U P A 1
C24 C -0.0077(5) 0.5259(6) 0.6855(6) 0.037(3) Uani 0.5 1 d D U P A 1
H24A H 0.012757 0.526954 0.728585 0.044 Uiso 0.5 1 calc R U P A 1
H24B H -0.033639 0.558062 0.673661 0.044 Uiso 0.5 1 calc R U P A 1
C211 C 0.1005(9) 0.3987(8) 0.6345(10) 0.047(3) Uani 0.5 1 d . U P A 1
H21A H 0.101910 0.372805 0.666212 0.070 Uiso 0.5 1 calc R U P A 1
H21B H 0.132188 0.393928 0.629257 0.070 Uiso 0.5 1 calc R U P A 1
H21C H 0.070408 0.388228 0.598052 0.070 Uiso 0.5 1 calc R U P A 1
C212 C 0.1404(7) 0.4792(10) 0.7109(8) 0.057(3) Uani 0.5 1 d . U P A 1
H21D H 0.136477 0.519746 0.722050 0.086 Uiso 0.5 1 calc R U P A 1
H21E H 0.173465 0.475458 0.708501 0.086 Uiso 0.5 1 calc R U P A 1
H21F H 0.139595 0.451640 0.740337 0.086 Uiso 0.5 1 calc R U P A 1
C213 C 0.0973(7) 0.5053(9) 0.6038(8) 0.049(4) Uani 0.5 1 d . U P A 1
H21G H 0.071261 0.492595 0.565228 0.073 Uiso 0.5 1 calc R U P A 1
H21H H 0.131768 0.503483 0.604653 0.073 Uiso 0.5 1 calc R U P A 1
H21I H 0.089965 0.545909 0.611327 0.073 Uiso 0.5 1 calc R U P A 1
C221 C -0.0460(11) 0.4637(10) 0.7596(10) 0.049(5) Uani 0.5 1 d . U P A 1
H22A H -0.014225 0.440286 0.778164 0.074 Uiso 0.5 1 calc R U P A 1
H22B H -0.070814 0.450789 0.774386 0.074 Uiso 0.5 1 calc R U P A 1
H22C H -0.037925 0.505588 0.768817 0.074 Uiso 0.5 1 calc R U P A 1
C222 C -0.0881(7) 0.3905(9) 0.6777(8) 0.043(3) Uani 0.5 1 d . U P A 1
H22D H -0.101059 0.383526 0.635507 0.065 Uiso 0.5 1 calc R U P A 1
H22E H -0.115895 0.382810 0.689599 0.065 Uiso 0.5 1 calc R U P A 1
H22F H -0.058946 0.363949 0.699172 0.065 Uiso 0.5 1 calc R U P A 1
C223 C -0.1165(6) 0.4982(8) 0.6646(8) 0.045(4) Uani 0.5 1 d . U P A 1
H22G H -0.104529 0.538495 0.677440 0.067 Uiso 0.5 1 calc R U P A 1
H22H H -0.143059 0.487319 0.677479 0.067 Uiso 0.5 1 calc R U P A 1
H22I H -0.131263 0.496057 0.621701 0.067 Uiso 0.5 1 calc R U P A 1
N21' N 0.0279(6) 0.4746(6) 0.6464(6) 0.041(2) Uani 0.5 1 d . U P A 2
N22' N -0.0461(5) 0.4468(6) 0.6682(6) 0.039(3) Uani 0.5 1 d . U P A 2
C21' C 0.0740(7) 0.4795(8) 0.6387(7) 0.042(3) Uani 0.5 1 d . U P A 2
C21A C 0.0967(9) 0.4185(8) 0.6328(10) 0.047(3) Uani 0.5 1 d . U P A 2
H21J H 0.102626 0.394041 0.667056 0.070 Uiso 0.5 1 calc R U P A 2
H21K H 0.129550 0.424591 0.630315 0.070 Uiso 0.5 1 calc R U P A 2
H21L H 0.072139 0.398497 0.597167 0.070 Uiso 0.5 1 calc R U P A 2
C21B C 0.1161(7) 0.5103(10) 0.6914(8) 0.057(3) Uani 0.5 1 d . U P A 2
H21M H 0.106423 0.551713 0.692270 0.086 Uiso 0.5 1 calc R U P A 2
H21N H 0.148943 0.508488 0.688199 0.086 Uiso 0.5 1 calc R U P A 2
H21O H 0.119947 0.490526 0.727471 0.086 Uiso 0.5 1 calc R U P A 2
C21C C 0.0628(8) 0.5134(10) 0.5822(8) 0.058(5) Uani 0.5 1 d . U P A 2
H21P H 0.035940 0.492734 0.548835 0.087 Uiso 0.5 1 calc R U P A 2
H21Q H 0.094493 0.515920 0.576591 0.087 Uiso 0.5 1 calc R U P A 2
H21R H 0.050798 0.553349 0.584975 0.087 Uiso 0.5 1 calc R U P A 2
C22' C -0.0768(6) 0.4210(9) 0.6971(7) 0.037(2) Uani 0.5 1 d . U P A 2
C22A C -0.0814(6) 0.3526(8) 0.6863(8) 0.043(3) Uani 0.5 1 d . U P A 2
H22J H -0.096371 0.344766 0.644021 0.065 Uiso 0.5 1 calc R U P A 2
H22K H -0.103865 0.335687 0.702571 0.065 Uiso 0.5 1 calc R U P A 2
H22L H -0.046987 0.334606 0.705411 0.065 Uiso 0.5 1 calc R U P A 2
C22B C -0.1323(6) 0.4455(10) 0.6683(8) 0.062(5) Uani 0.5 1 d . U P A 2
H22M H -0.131678 0.487768 0.677088 0.093 Uiso 0.5 1 calc R U P A 2
H22N H -0.153636 0.424574 0.683748 0.093 Uiso 0.5 1 calc R U P A 2
H22O H -0.146820 0.439873 0.625763 0.093 Uiso 0.5 1 calc R U P A 2
C22C C -0.0512(11) 0.4354(11) 0.7633(10) 0.053(5) Uani 0.5 1 d . U P A 2
H22P H -0.014120 0.426608 0.779718 0.080 Uiso 0.5 1 calc R U P A 2
H22Q H -0.067248 0.411443 0.783224 0.080 Uiso 0.5 1 calc R U P A 2
H22R H -0.056130 0.477427 0.768952 0.080 Uiso 0.5 1 calc R U P A 2
C23' C -0.0045(6) 0.5241(7) 0.6436(7) 0.042(2) Uani 0.5 1 d D U P A 2
H23C H -0.025616 0.535219 0.602122 0.051 Uiso 0.5 1 calc R U P A 2
H23D H 0.017364 0.558368 0.664009 0.051 Uiso 0.5 1 calc R U P A 2
C24' C -0.0400(6) 0.5085(8) 0.6722(8) 0.048(3) Uani 0.5 1 d D U P A 2
H24C H -0.024397 0.521201 0.713732 0.058 Uiso 0.5 1 calc R U P A 2
H24D H -0.074006 0.528337 0.651448 0.058 Uiso 0.5 1 calc R U P A 2
P3 P 0.16131(7) 0.48190(8) 0.93116(7) 0.0272(4) Uani 1 1 d . U . . .
N3 N 0.13546(15) 0.4327(2) 0.8881(2) 0.0330(13) Uani 1 1 d D U . . .
N30 N 0.21913(12) 0.50071(18) 0.9345(2) 0.0349(14) Uani 1 1 d D U . . .
C301 C 0.2483(3) 0.5520(3) 0.9689(3) 0.048(2) Uani 1 1 d D U . . .
H30A H 0.280067 0.537570 1.002147 0.057 Uiso 1 1 calc R U . . .
H30B H 0.226963 0.572188 0.985508 0.057 Uiso 1 1 calc R U . . .
C302 C 0.2638(4) 0.5974(4) 0.9344(5) 0.058(2) Uani 1 1 d . U . . .
H30C H 0.232832 0.610673 0.900163 0.088 Uiso 1 1 calc R U . . .
H30D H 0.288064 0.579250 0.921417 0.088 Uiso 1 1 calc R U . . .
H30E H 0.280377 0.631405 0.959617 0.088 Uiso 1 1 calc R U . . .
N31 N 0.1651(2) 0.4660(3) 0.9996(2) 0.0330(13) Uani 1 1 d . U . . .
N32 N 0.13038(14) 0.5485(2) 0.9281(2) 0.0346(14) Uani 1 1 d D U . . .
C31 C 0.2033(3) 0.4240(4) 1.0420(3) 0.0402(18) Uani 1 1 d . U . . .
C32 C 0.1032(3) 0.5823(3) 0.8748(3) 0.054(2) Uani 1 1 d D U . . .
C33 C 0.1546(3) 0.5184(3) 1.0264(3) 0.0426(19) Uani 1 1 d D U . . .
H33A H 0.186652 0.541574 1.047932 0.051 Uiso 1 1 calc R U . . .
H33B H 0.139978 0.507203 1.053980 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1155(3) 0.5536(3) 0.9749(3) 0.0417(18) Uani 1 1 d D U . . .
H34A H 0.080176 0.537494 0.962840 0.050 Uiso 1 1 calc R U . . .
H34B H 0.115635 0.595531 0.986054 0.050 Uiso 1 1 calc R U . . .
C311 C 0.2077(4) 0.3681(4) 1.0101(4) 0.056(2) Uani 1 1 d . U . . .
H31A H 0.173827 0.348775 0.991173 0.083 Uiso 1 1 calc R U . . .
H31B H 0.232778 0.340944 1.038395 0.083 Uiso 1 1 calc R U . . .
H31C H 0.219404 0.378929 0.980263 0.083 Uiso 1 1 calc R U . . .
C312 C 0.1833(4) 0.4036(4) 1.0855(3) 0.051(2) Uani 1 1 d . U . . .
H31D H 0.183898 0.436783 1.110738 0.077 Uiso 1 1 calc R U . . .
H31E H 0.205349 0.371695 1.109739 0.077 Uiso 1 1 calc R U . . .
H31F H 0.147683 0.389182 1.064264 0.077 Uiso 1 1 calc R U . . .
C313 C 0.2566(3) 0.4505(4) 1.0753(4) 0.054(2) Uani 1 1 d . U . . .
H31G H 0.270251 0.462735 1.047582 0.081 Uiso 1 1 calc R U . . .
H31H H 0.279749 0.421047 1.102397 0.081 Uiso 1 1 calc R U . . .
H31I H 0.254360 0.485002 1.097550 0.081 Uiso 1 1 calc R U . . .
C321 C 0.1186(4) 0.5653(4) 0.8261(3) 0.053(2) Uani 1 1 d D U . . .
H32A H 0.156198 0.568715 0.840586 0.079 Uiso 1 1 calc R U . . .
H32B H 0.101420 0.591877 0.792518 0.079 Uiso 1 1 calc R U . . .
H32C H 0.107901 0.524513 0.813796 0.079 Uiso 1 1 calc R U . . .
C322 C 0.1164(6) 0.6476(3) 0.8896(5) 0.099(5) Uani 1 1 d D U . . .
H32D H 0.111251 0.658031 0.924228 0.149 Uiso 1 1 calc R U . . .
H32E H 0.093843 0.672010 0.856293 0.149 Uiso 1 1 calc R U . . .
H32F H 0.152652 0.654506 0.897628 0.149 Uiso 1 1 calc R U . . .
C323 C 0.0450(3) 0.5726(7) 0.8531(5) 0.108(5) Uani 1 1 d D U . . .
H32G H 0.037465 0.530160 0.848876 0.162 Uiso 1 1 calc R U . . .
H32H H 0.026302 0.592074 0.815027 0.162 Uiso 1 1 calc R U . . .
H32I H 0.033769 0.589384 0.881414 0.162 Uiso 1 1 calc R U . . .
P5 P 0.30412(7) 0.75131(8) 0.70333(8) 0.0312(4) Uani 1 1 d . U . . .
N9 N 0.3381(2) 0.7001(3) 0.7010(3) 0.0359(14) Uani 1 1 d . U . . .
N50 N 0.2662(2) 0.7334(2) 0.7360(3) 0.0366(14) Uani 1 1 d D U . . .
N51 N 0.3310(2) 0.8176(3) 0.7347(2) 0.0381(15) Uani 1 1 d . U . . .
N52 N 0.2642(2) 0.7858(3) 0.6409(2) 0.0363(14) Uani 1 1 d . U . . .
C51 C 0.38052(14) 0.82077(15) 0.78986(16) 0.055(3) Uani 1 1 d D U . . .
C52 C 0.22474(13) 0.75690(16) 0.58782(16) 0.048(2) Uani 1 1 d D U . . .
C53 C 0.3284(3) 0.8586(4) 0.6887(3) 0.048(2) Uani 1 1 d D U . . .
H53A H 0.356400 0.850341 0.676652 0.058 Uiso 1 1 calc R U . . .
H53B H 0.331465 0.900021 0.702249 0.058 Uiso 1 1 calc R U . . .
C54 C 0.2754(3) 0.8471(3) 0.6382(3) 0.0432(19) Uani 1 1 d D U . . .
H54A H 0.248827 0.872106 0.642368 0.052 Uiso 1 1 calc R U . . .
H54B H 0.275919 0.856360 0.600244 0.052 Uiso 1 1 calc R U . . .
C501 C 0.2729(3) 0.6777(3) 0.7686(3) 0.0396(18) Uani 1 1 d D U . . .
H50A H 0.286856 0.686872 0.810992 0.048 Uiso 1 1 calc R U . . .
H50B H 0.298909 0.653146 0.762821 0.048 Uiso 1 1 calc R U . . .
C502 C 0.2235(4) 0.6420(4) 0.7506(5) 0.068(3) Uani 1 1 d . U . . .
H50C H 0.209742 0.631826 0.708965 0.102 Uiso 1 1 calc R U . . .
H50D H 0.197772 0.665439 0.757353 0.102 Uiso 1 1 calc R U . . .
H50E H 0.230942 0.605691 0.774010 0.102 Uiso 1 1 calc R U . . .
C503 C 0.2270(3) 0.7749(3) 0.7372(3) 0.0419(18) Uani 1 1 d D U . . .
H50F H 0.192538 0.755839 0.717846 0.050 Uiso 1 1 calc R U . . .
H50G H 0.226384 0.810220 0.713823 0.050 Uiso 1 1 calc R U . . .
C504 C 0.2355(4) 0.7947(5) 0.7976(4) 0.065(3) Uani 1 1 d . U . . .
H50H H 0.207104 0.820708 0.794508 0.097 Uiso 1 1 calc R U . . .
H50I H 0.268411 0.816173 0.816228 0.097 Uiso 1 1 calc R U . . .
H50J H 0.236633 0.760088 0.821420 0.097 Uiso 1 1 calc R U . . .
C511 C 0.3789(3) 0.7732(3) 0.8317(2) 0.063(3) Uani 1 1 d D U . . .
H51A H 0.348466 0.779430 0.839314 0.094 Uiso 1 1 calc R U . . .
H51B H 0.410351 0.775526 0.868754 0.094 Uiso 1 1 calc R U . . .
H51C H 0.376724 0.734178 0.814085 0.094 Uiso 1 1 calc R U . . .
C512 C 0.3830(4) 0.8812(2) 0.8177(3) 0.080(4) Uani 1 1 d D U . . .
H51D H 0.387863 0.911870 0.793222 0.119 Uiso 1 1 calc R U . . .
H51E H 0.412181 0.882035 0.856855 0.119 Uiso 1 1 calc R U . . .
H51F H 0.350696 0.888465 0.821025 0.119 Uiso 1 1 calc R U . . .
C513 C 0.42765(16) 0.8108(5) 0.7778(3) 0.073(3) Uani 1 1 d D U . . .
H51G H 0.424141 0.772948 0.757618 0.109 Uiso 1 1 calc R U . . .
H51H H 0.459067 0.810339 0.814923 0.109 Uiso 1 1 calc R U . . .
H51I H 0.430020 0.842846 0.752948 0.109 Uiso 1 1 calc R U . . .
C521 C 0.2086(3) 0.6970(2) 0.6022(3) 0.063(3) Uani 1 1 d D U . . .
H52A H 0.238866 0.671008 0.618960 0.095 Uiso 1 1 calc R U . . .
H52B H 0.182381 0.679229 0.566216 0.095 Uiso 1 1 calc R U . . .
H52C H 0.194096 0.702376 0.630510 0.095 Uiso 1 1 calc R U . . .
C522 C 0.1768(2) 0.7962(3) 0.5610(4) 0.077(4) Uani 1 1 d D U . . .
H52D H 0.162950 0.802685 0.589699 0.115 Uiso 1 1 calc R U . . .
H52E H 0.150517 0.776886 0.526102 0.115 Uiso 1 1 calc R U . . .
H52F H 0.186259 0.834261 0.549819 0.115 Uiso 1 1 calc R U . . .
C523 C 0.2470(2) 0.7470(5) 0.5436(2) 0.094(4) Uani 1 1 d D U . . .
H52G H 0.254122 0.785335 0.530541 0.141 Uiso 1 1 calc R U . . .
H52H H 0.221938 0.725139 0.509801 0.141 Uiso 1 1 calc R U . . .
H52I H 0.279217 0.724349 0.562114 0.141 Uiso 1 1 calc R U . . .
Li1 Li 0.1010(5) 0.3919(7) 0.9318(5) 0.044(3) Uani 1 1 d . . . . .
Li2 Li 0.4033(8) 0.5916(9) 0.5867(7) 0.080(6) Uani 1 1 d . U . . .
N1 N 0.1684(2) 0.2931(2) 0.8185(3) 0.0376(14) Uani 0.5 1 d D U P B 1
P1 P 0.2031(2) 0.2474(3) 0.8036(3) 0.0329(9) Uani 0.5 1 d D U P B 1
N4 N 0.1780(2) 0.1796(2) 0.7801(3) 0.0367(13) Uani 0.5 1 d D U P B 1
N5 N 0.2560(3) 0.2185(3) 0.8611(3) 0.0295(17) Uani 0.5 1 d D U P B 1
N6 N 0.2270(2) 0.2727(2) 0.7598(3) 0.045(2) Uani 0.5 1 d D U P B 1
C1 C 0.1992(3) 0.1355(4) 0.8261(4) 0.0313(18) Uani 0.5 1 d D U P B 1
H1A H 0.199580 0.096209 0.809079 0.038 Uiso 0.5 1 calc R U P B 1
H1B H 0.177960 0.132939 0.848167 0.038 Uiso 0.5 1 calc R U P B 1
C2 C 0.2541(3) 0.1552(4) 0.8663(4) 0.0290(18) Uani 0.5 1 d D U P B 1
H2A H 0.262888 0.144016 0.907388 0.035 Uiso 0.5 1 calc R U P B 1
H2B H 0.279195 0.136023 0.854546 0.035 Uiso 0.5 1 calc R U P B 1
C3 C 0.2959(4) 0.2531(5) 0.9077(4) 0.037(3) Uani 0.5 1 d D U P B 1
C4 C 0.2816(6) 0.2596(8) 0.9595(5) 0.056(4) Uani 0.5 1 d D U P B 1
H4A H 0.250746 0.284550 0.947746 0.084 Uiso 0.5 1 calc R U P B 1
H4B H 0.310487 0.277752 0.992841 0.084 Uiso 0.5 1 calc R U P B 1
H4C H 0.274374 0.220456 0.970928 0.084 Uiso 0.5 1 calc R U P B 1
C5 C 0.3002(6) 0.3159(5) 0.8869(6) 0.058(4) Uani 0.5 1 d D U P B 1
H5A H 0.307631 0.313487 0.852652 0.087 Uiso 0.5 1 calc R U P B 1
H5B H 0.328160 0.337196 0.918507 0.087 Uiso 0.5 1 calc R U P B 1
H5C H 0.267388 0.336857 0.876186 0.087 Uiso 0.5 1 calc R U P B 1
C6 C 0.3489(4) 0.2238(7) 0.9283(8) 0.049(4) Uani 0.5 1 d D U P B 1
H6A H 0.349265 0.186720 0.948420 0.074 Uiso 0.5 1 calc R U P B 1
H6B H 0.375692 0.250326 0.955249 0.074 Uiso 0.5 1 calc R U P B 1
H6C H 0.355793 0.215562 0.894286 0.074 Uiso 0.5 1 calc R U P B 1
C7 C 0.1258(4) 0.1662(4) 0.7319(4) 0.038(2) Uani 0.5 1 d D U P B 1
C8 C 0.0838(4) 0.1684(7) 0.7536(6) 0.036(2) Uani 0.5 1 d D U P B 1
H8A H 0.091913 0.139884 0.785585 0.055 Uiso 0.5 1 calc R U P B 1
H8B H 0.050240 0.158453 0.721340 0.055 Uiso 0.5 1 calc R U P B 1
H8C H 0.082200 0.208237 0.767938 0.055 Uiso 0.5 1 calc R U P B 1
C9 C 0.1258(6) 0.1045(5) 0.7066(6) 0.044(3) Uani 0.5 1 d D U P B 1
H9A H 0.153339 0.102215 0.693579 0.065 Uiso 0.5 1 calc R U P B 1
H9B H 0.092237 0.097286 0.673235 0.065 Uiso 0.5 1 calc R U P B 1
H9C H 0.131825 0.074599 0.736915 0.065 Uiso 0.5 1 calc R U P B 1
C10 C 0.1131(5) 0.2116(6) 0.6828(5) 0.039(3) Uani 0.5 1 d D U P B 1
H10A H 0.112873 0.251308 0.698244 0.058 Uiso 0.5 1 calc R U P B 1
H10B H 0.078879 0.202976 0.651065 0.058 Uiso 0.5 1 calc R U P B 1
H10C H 0.139249 0.209720 0.667716 0.058 Uiso 0.5 1 calc R U P B 1
C11 C 0.2646(5) 0.2350(6) 0.7504(5) 0.057(3) Uani 0.5 1 d D U P B 1
H11A H 0.262963 0.194693 0.764693 0.068 Uiso 0.5 1 calc R U P B 1
H11B H 0.299898 0.250561 0.774361 0.068 Uiso 0.5 1 calc R U P B 1
C12 C 0.2561(8) 0.2311(10) 0.6866(6) 0.072(4) Uani 0.5 1 d D U P B 1
H12A H 0.252648 0.270983 0.670294 0.108 Uiso 0.5 1 calc R U P B 1
H12B H 0.224363 0.208615 0.663923 0.108 Uiso 0.5 1 calc R U P B 1
H12C H 0.285633 0.211135 0.684723 0.108 Uiso 0.5 1 calc R U P B 1
C13 C 0.2064(4) 0.3267(4) 0.7249(6) 0.050(3) Uani 0.5 1 d D U P B 1
H13A H 0.181072 0.344884 0.736852 0.060 Uiso 0.5 1 calc R U P B 1
H13B H 0.187643 0.315442 0.683113 0.060 Uiso 0.5 1 calc R U P B 1
C14 C 0.2474(7) 0.3728(6) 0.7309(10) 0.077(5) Uani 0.5 1 d D U P B 1
H14A H 0.230366 0.408321 0.708855 0.115 Uiso 0.5 1 calc R U P B 1
H14B H 0.270656 0.356665 0.715380 0.115 Uiso 0.5 1 calc R U P B 1
H14C H 0.267392 0.382915 0.772389 0.115 Uiso 0.5 1 calc R U P B 1
N1B N 0.1684(2) 0.2931(2) 0.8185(3) 0.0376(14) Uani 0.5 1 d . U P B 2
P1B P 0.2029(3) 0.2472(3) 0.8145(3) 0.0329(9) Uani 0.5 1 d D U P B 2
N4B N 0.1802(4) 0.1797(4) 0.7800(4) 0.0367(13) Uani 0.5 1 d D U P B 2
N5B N 0.2470(4) 0.2125(4) 0.8744(4) 0.0295(17) Uani 0.5 1 d D U P B 2
N6B N 0.2359(5) 0.2741(4) 0.7788(6) 0.045(2) Uani 0.5 1 d D U P B 2
C1B C 0.1853(4) 0.1373(5) 0.8274(5) 0.0313(18) Uani 0.5 1 d D U P B 2
H1BA H 0.180711 0.095981 0.813111 0.038 Uiso 0.5 1 calc R U P B 2
H1BB H 0.159935 0.145969 0.843142 0.038 Uiso 0.5 1 calc R U P B 2
C2B C 0.2406(4) 0.1484(4) 0.8732(5) 0.0290(18) Uani 0.5 1 d D U P B 2
H2BA H 0.245629 0.133521 0.912097 0.035 Uiso 0.5 1 calc R U P B 2
H2BB H 0.265860 0.128679 0.862016 0.035 Uiso 0.5 1 calc R U P B 2
C3B C 0.2900(5) 0.2381(5) 0.9257(5) 0.042(4) Uani 0.5 1 d D U P B 2
C4B C 0.2810(7) 0.2303(8) 0.9806(6) 0.056(4) Uani 0.5 1 d D U P B 2
H4BA H 0.248199 0.249038 0.974411 0.084 Uiso 0.5 1 calc R U P B 2
H4BB H 0.309453 0.248700 1.014209 0.084 Uiso 0.5 1 calc R U P B 2
H4BC H 0.279529 0.188032 0.988339 0.084 Uiso 0.5 1 calc R U P B 2
C5B C 0.2980(7) 0.3032(5) 0.9178(7) 0.058(4) Uani 0.5 1 d D U P B 2
H5BA H 0.298477 0.309183 0.879653 0.087 Uiso 0.5 1 calc R U P B 2
H5BB H 0.331019 0.316229 0.949088 0.087 Uiso 0.5 1 calc R U P B 2
H5BC H 0.269640 0.326098 0.919364 0.087 Uiso 0.5 1 calc R U P B 2
C6B C 0.3408(5) 0.2053(7) 0.9362(9) 0.049(4) Uani 0.5 1 d D U P B 2
H6BA H 0.336979 0.163119 0.942415 0.074 Uiso 0.5 1 calc R U P B 2
H6BB H 0.369529 0.221658 0.970936 0.074 Uiso 0.5 1 calc R U P B 2
H6BC H 0.347869 0.210232 0.901939 0.074 Uiso 0.5 1 calc R U P B 2
C7B C 0.1279(5) 0.1786(5) 0.7275(5) 0.037(4) Uani 0.5 1 d D U P B 2
C8B C 0.0844(5) 0.1849(7) 0.7469(7) 0.036(2) Uani 0.5 1 d D U P B 2
H8BA H 0.083802 0.149898 0.769384 0.055 Uiso 0.5 1 calc R U P B 2
H8BB H 0.051110 0.188637 0.712252 0.055 Uiso 0.5 1 calc R U P B 2
H8BC H 0.090489 0.220199 0.771457 0.055 Uiso 0.5 1 calc R U P B 2
C9B C 0.1227(6) 0.1216(6) 0.6945(6) 0.044(3) Uani 0.5 1 d D U P B 2
H9BA H 0.152725 0.116685 0.686012 0.065 Uiso 0.5 1 calc R U P B 2
H9BB H 0.090992 0.122698 0.657636 0.065 Uiso 0.5 1 calc R U P B 2
H9BC H 0.120954 0.088353 0.718415 0.065 Uiso 0.5 1 calc R U P B 2
C10B C 0.1239(6) 0.2308(6) 0.6869(6) 0.039(3) Uani 0.5 1 d D U P B 2
H10D H 0.127907 0.267962 0.708304 0.058 Uiso 0.5 1 calc R U P B 2
H10E H 0.089955 0.230060 0.652896 0.058 Uiso 0.5 1 calc R U P B 2
H10F H 0.151222 0.227521 0.673666 0.058 Uiso 0.5 1 calc R U P B 2
C11B C 0.2751(6) 0.2396(7) 0.7702(7) 0.057(3) Uani 0.5 1 d D U P B 2
H11C H 0.285791 0.205794 0.797796 0.068 Uiso 0.5 1 calc R U P B 2
H11D H 0.305900 0.264538 0.778941 0.068 Uiso 0.5 1 calc R U P B 2
C12B C 0.2544(9) 0.2163(10) 0.7071(8) 0.072(4) Uani 0.5 1 d D U P B 2
H12D H 0.242194 0.249514 0.679562 0.108 Uiso 0.5 1 calc R U P B 2
H12E H 0.225723 0.188905 0.699388 0.108 Uiso 0.5 1 calc R U P B 2
H12F H 0.282255 0.195627 0.701945 0.108 Uiso 0.5 1 calc R U P B 2
C13B C 0.2248(6) 0.3329(6) 0.7531(7) 0.050(3) Uani 0.5 1 d D U P B 2
H13C H 0.198899 0.351913 0.763640 0.060 Uiso 0.5 1 calc R U P B 2
H13D H 0.209083 0.329079 0.709821 0.060 Uiso 0.5 1 calc R U P B 2
C14B C 0.2719(8) 0.3730(8) 0.7723(11) 0.077(5) Uani 0.5 1 d D U P B 2
H14D H 0.260841 0.412930 0.756791 0.115 Uiso 0.5 1 calc R U P B 2
H14E H 0.295716 0.357552 0.757155 0.115 Uiso 0.5 1 calc R U P B 2
H14F H 0.289553 0.374517 0.815182 0.115 Uiso 0.5 1 calc R U P B 2
C303 C 0.2448(3) 0.4639(3) 0.9070(3) 0.050(2) Uani 1 1 d D U . . .
H30H H 0.242629 0.484310 0.871425 0.060 Uiso 0.5 1 calc R U P C 2
H30I H 0.225569 0.426177 0.894332 0.060 Uiso 0.5 1 calc R U P C 2
H30F H 0.238972 0.421973 0.913745 0.060 Uiso 0.5 1 calc R U P D 1
H30G H 0.282526 0.471179 0.928033 0.060 Uiso 0.5 1 calc R U P D 1
C304 C 0.3015(4) 0.4499(8) 0.9464(8) 0.065(5) Uani 0.5 1 d D U P E 2
H30J H 0.317196 0.431064 0.923053 0.097 Uiso 0.5 1 calc R U P E 2
H30K H 0.303779 0.423084 0.977770 0.097 Uiso 0.5 1 calc R U P E 2
H30L H 0.320105 0.486601 0.963519 0.097 Uiso 0.5 1 calc R U P E 2
C30D C 0.2290(7) 0.4716(8) 0.8415(4) 0.064(6) Uani 0.5 1 d D U P E 1
H30M H 0.230617 0.513544 0.832847 0.096 Uiso 0.5 1 calc R U P E 1
H30N H 0.193611 0.457025 0.819135 0.096 Uiso 0.5 1 calc R U P E 1
H30O H 0.252732 0.449135 0.830546 0.096 Uiso 0.5 1 calc R U P E 1
O1 O 0.2312(2) 0.9966(3) 0.7131(3) 0.0562(16) Uani 1 1 d D U . . .
C91 C 0.2080(3) 0.9518(4) 0.7312(4) 0.054(2) Uani 1 1 d D U . . .
H91A H 0.197555 0.967371 0.761108 0.065 Uiso 1 1 calc R U . . .
H91B H 0.232889 0.919179 0.749083 0.065 Uiso 1 1 calc R U . . .
C92 C 0.1611(3) 0.9293(4) 0.6791(4) 0.055(2) Uani 1 1 d D U . . .
H92A H 0.171779 0.912966 0.650206 0.082 Uiso 1 1 calc R U . . .
H92B H 0.136753 0.961899 0.661408 0.082 Uiso 1 1 calc R U . . .
H92C H 0.144278 0.898378 0.691828 0.082 Uiso 1 1 calc R U . . .
C93 C 0.2736(4) 1.0220(5) 0.7617(5) 0.074(3) Uani 1 1 d D U . . .
H93C H 0.303865 0.995147 0.774396 0.089 Uiso 0.5 1 calc R U P F 2
H93D H 0.264342 1.026727 0.794793 0.089 Uiso 0.5 1 calc R U P F 2
H93A H 0.292633 0.990715 0.790334 0.089 Uiso 0.5 1 calc R U P G 1
H93B H 0.260712 1.051068 0.781359 0.089 Uiso 0.5 1 calc R U P G 1
C94' C 0.2878(9) 1.0812(8) 0.7457(11) 0.077(6) Uani 0.5 1 d D U P H 2
H94A H 0.299449 1.076117 0.714839 0.116 Uiso 0.5 1 calc R U P H 2
H94B H 0.315703 1.098916 0.780335 0.116 Uiso 0.5 1 calc R U P H 2
H94C H 0.257437 1.107226 0.731442 0.116 Uiso 0.5 1 calc R U P H 2
C94 C 0.3092(9) 1.0517(12) 0.7410(11) 0.083(6) Uani 0.5 1 d D U P H 1
H94D H 0.322317 1.022649 0.722067 0.125 Uiso 0.5 1 calc R U P H 1
H94E H 0.338265 1.069373 0.774495 0.125 Uiso 0.5 1 calc R U P H 1
H94F H 0.290258 1.082754 0.712734 0.125 Uiso 0.5 1 calc R U P H 1
N1_1 N 0.3588(2) 0.5592(2) 0.6276(3) 0.0428(9) Uani 0.595(2) 1 d D U P I 1
P1_1 P 0.33327(17) 0.50793(15) 0.58187(15) 0.0349(6) Uani 0.595(2) 1 d D U P I
1
N2_1 N 0.3587(3) 0.43851(19) 0.5946(4) 0.0574(11) Uani 0.595(2) 1 d D U P I 1
N3_1 N 0.3406(2) 0.5142(4) 0.51886(17) 0.0477(10) Uani 0.595(2) 1 d D U P I 1
N4_1 N 0.2701(3) 0.4974(4) 0.5629(4) 0.0487(10) Uani 0.595(2) 1 d D U P I 1
C1_1 C 0.3889(4) 0.4275(5) 0.5620(4) 0.048(2) Uani 0.595(2) 1 d D U P I 1
H1A_1 H 0.391017 0.384621 0.555623 0.058 Uiso 0.595(2) 1 calc R U P I 1
H1B_1 H 0.424434 0.443353 0.583310 0.058 Uiso 0.595(2) 1 calc R U P I 1
C2_1 C 0.3601(5) 0.4594(5) 0.5037(4) 0.050(2) Uani 0.595(2) 1 d D U P I 1
H2A_1 H 0.383766 0.468661 0.485630 0.060 Uiso 0.595(2) 1 calc R U P I 1
H2B_1 H 0.331142 0.435011 0.476010 0.060 Uiso 0.595(2) 1 calc R U P I 1
C3_1 C 0.3140(5) 0.5544(5) 0.4690(4) 0.0537(13) Uani 0.595(2) 1 d D U P I 1
C4_1 C 0.3535(5) 0.5852(6) 0.4516(6) 0.058(2) Uani 0.595(2) 1 d D U P I 1
H4A_1 H 0.374627 0.612784 0.482671 0.086 Uiso 0.595(2) 1 calc R U P I 1
H4B_1 H 0.334904 0.607018 0.414885 0.086 Uiso 0.595(2) 1 calc R U P I 1
H4C_1 H 0.375866 0.555450 0.446281 0.086 Uiso 0.595(2) 1 calc R U P I 1
C5_1 C 0.2841(5) 0.6021(5) 0.4829(6) 0.0554(15) Uani 0.595(2) 1 d D U P I 1
H5A_1 H 0.257835 0.583936 0.492610 0.083 Uiso 0.595(2) 1 calc R U P I 1
H5B_1 H 0.267254 0.627981 0.448714 0.083 Uiso 0.595(2) 1 calc R U P I 1
H5C_1 H 0.308003 0.625464 0.516332 0.083 Uiso 0.595(2) 1 calc R U P I 1
C6_1 C 0.2768(5) 0.5194(6) 0.4143(5) 0.0605(17) Uani 0.595(2) 1 d D U P I 1
H6A_1 H 0.296328 0.489022 0.404777 0.091 Uiso 0.595(2) 1 calc R U P I 1
H6B_1 H 0.260672 0.546446 0.380955 0.091 Uiso 0.595(2) 1 calc R U P I 1
H6C_1 H 0.249825 0.500547 0.422436 0.091 Uiso 0.595(2) 1 calc R U P I 1
C7_1 C 0.3735(5) 0.4044(5) 0.6499(5) 0.0650(15) Uani 0.595(2) 1 d D U P I 1
C8_1 C 0.4315(5) 0.4113(7) 0.6892(7) 0.083(3) Uani 0.595(2) 1 d D U P I 1
H8A_1 H 0.451300 0.390609 0.671576 0.124 Uiso 0.595(2) 1 calc R U P I 1
H8B_1 H 0.439774 0.394459 0.727937 0.124 Uiso 0.595(2) 1 calc R U P I 1
H8C_1 H 0.440642 0.453369 0.693388 0.124 Uiso 0.595(2) 1 calc R U P I 1
C9_1 C 0.3611(6) 0.3392(5) 0.6371(7) 0.070(2) Uani 0.595(2) 1 d D U P I 1
H9A_1 H 0.328800 0.334918 0.601314 0.105 Uiso 0.595(2) 1 calc R U P I 1
H9B_1 H 0.357195 0.320896 0.670055 0.105 Uiso 0.595(2) 1 calc R U P I 1
H9C_1 H 0.389349 0.319794 0.631815 0.105 Uiso 0.595(2) 1 calc R U P I 1
C10_1 C 0.3424(7) 0.4262(7) 0.6823(7) 0.085(3) Uani 0.595(2) 1 d D U P I 1
H10A_1 H 0.354854 0.465472 0.698855 0.128 Uiso 0.595(2) 1 calc R U P I 1
H10B_1 H 0.346913 0.398652 0.714027 0.128 Uiso 0.595(2) 1 calc R U P I 1
H10C_1 H 0.305672 0.428570 0.654863 0.128 Uiso 0.595(2) 1 calc R U P I 1
C11_1 C 0.2397(4) 0.4490(5) 0.5251(5) 0.0502(18) Uani 0.595(2) 1 d D U P I 1
H11A_1 H 0.230403 0.420804 0.548962 0.060 Uiso 0.595(2) 1 calc R U P I 1
H11B_1 H 0.261325 0.427654 0.509763 0.060 Uiso 0.595(2) 1 calc R U P I 1
C12_1 C 0.1901(6) 0.4699(7) 0.4735(7) 0.092(7) Uani 0.595(2) 1 d D U P I 1
H12A_1 H 0.172431 0.435919 0.448893 0.137 Uiso 0.595(2) 1 calc R U P I 1
H12B_1 H 0.198793 0.498607 0.450270 0.137 Uiso 0.595(2) 1 calc R U P I 1
H12C_1 H 0.167196 0.488403 0.488363 0.137 Uiso 0.595(2) 1 calc R U P I 1
C13_1 C 0.2426(5) 0.5404(5) 0.5815(6) 0.0510(15) Uani 0.595(2) 1 d D U P I 1
H13A_1 H 0.213808 0.557265 0.546289 0.061 Uiso 0.595(2) 1 calc R U P I 1
H13B_1 H 0.266501 0.573123 0.602198 0.061 Uiso 0.595(2) 1 calc R U P I 1
C14_1 C 0.2205(5) 0.5148(6) 0.6217(6) 0.0558(16) Uani 0.595(2) 1 d D U P I 1
H14A_1 H 0.219077 0.471596 0.618238 0.084 Uiso 0.595(2) 1 calc R U P I 1
H14B_1 H 0.185581 0.530328 0.610356 0.084 Uiso 0.595(2) 1 calc R U P I 1
H14C_1 H 0.242837 0.525885 0.662395 0.084 Uiso 0.595(2) 1 calc R U P I 1
N1_2 N 0.36788(19) 0.5601(2) 0.6107(5) 0.0428(9) Uani 0.405(2) 1 d D U P I 2
P1_2 P 0.3364(3) 0.5071(3) 0.5741(3) 0.0349(6) Uani 0.405(2) 1 d D U P I 2
N2_2 N 0.3646(5) 0.4423(5) 0.5750(5) 0.0574(11) Uani 0.405(2) 1 d D U P I 2
N3_2 N 0.3101(5) 0.5120(5) 0.4997(4) 0.0477(10) Uani 0.405(2) 1 d D U P I 2
N4_2 N 0.2863(2) 0.4926(3) 0.5914(4) 0.0487(10) Uani 0.405(2) 1 d D U P I 2
C1_2 C 0.3587(8) 0.4232(7) 0.5182(6) 0.057(3) Uani 0.405(2) 1 d D U P I 2
H1A_2 H 0.332488 0.391388 0.503017 0.068 Uiso 0.405(2) 1 calc R U P I 2
H1B_2 H 0.391978 0.407873 0.520800 0.068 Uiso 0.405(2) 1 calc R U P I 2
C2_2 C 0.3414(7) 0.4765(7) 0.4776(6) 0.049(3) Uani 0.405(2) 1 d D U P I 2
H2A_2 H 0.371645 0.499294 0.479658 0.059 Uiso 0.405(2) 1 calc R U P I 2
H2B_2 H 0.320323 0.464102 0.436497 0.059 Uiso 0.405(2) 1 calc R U P I 2
C3_2 C 0.2849(6) 0.5646(6) 0.4651(5) 0.0515(13) Uani 0.405(2) 1 d D U P I 2
C4_2 C 0.3231(6) 0.6140(7) 0.4708(9) 0.056(2) Uani 0.405(2) 1 d D U P I 2
H4A_2 H 0.355522 0.607439 0.506055 0.084 Uiso 0.405(2) 1 calc R U P I 2
H4B_2 H 0.308277 0.652126 0.473914 0.084 Uiso 0.405(2) 1 calc R U P I 2
H4C_2 H 0.330076 0.614062 0.436202 0.084 Uiso 0.405(2) 1 calc R U P I 2
C5_2 C 0.2448(7) 0.5885(8) 0.4844(8) 0.0554(15) Uani 0.405(2) 1 d D U P I 2
H5A_2 H 0.224340 0.555701 0.488580 0.083 Uiso 0.405(2) 1 calc R U P I 2
H5B_2 H 0.221786 0.616333 0.454876 0.083 Uiso 0.405(2) 1 calc R U P I 2
H5C_2 H 0.262500 0.608934 0.522101 0.083 Uiso 0.405(2) 1 calc R U P I 2
C6_2 C 0.2557(7) 0.5479(9) 0.3996(5) 0.0605(17) Uani 0.405(2) 1 d D U P I 2
H6A_2 H 0.280681 0.541587 0.383284 0.091 Uiso 0.405(2) 1 calc R U P I 2
H6B_2 H 0.231971 0.579896 0.378218 0.091 Uiso 0.405(2) 1 calc R U P I 2
H6C_2 H 0.235895 0.511496 0.395727 0.091 Uiso 0.405(2) 1 calc R U P I 2
C7_2 C 0.4000(6) 0.4079(6) 0.6270(6) 0.0650(15) Uani 0.405(2) 1 d D U P I 2
C8_2 C 0.4559(5) 0.4085(9) 0.6335(9) 0.068(3) Uani 0.405(2) 1 d D U P I 2
H8A_2 H 0.477417 0.382378 0.665886 0.102 Uiso 0.405(2) 1 calc R U P I 2
H8B_2 H 0.469618 0.448801 0.641843 0.102 Uiso 0.405(2) 1 calc R U P I 2
H8C_2 H 0.456293 0.394555 0.597069 0.102 Uiso 0.405(2) 1 calc R U P I 2
C9_2 C 0.3807(8) 0.3435(6) 0.6180(9) 0.066(2) Uani 0.405(2) 1 d D U P I 2
H9A_2 H 0.392836 0.323171 0.592093 0.099 Uiso 0.405(2) 1 calc R U P I 2
H9B_2 H 0.342734 0.343089 0.600163 0.099 Uiso 0.405(2) 1 calc R U P I 2
H9C_2 H 0.394168 0.323260 0.655957 0.099 Uiso 0.405(2) 1 calc R U P I 2
C10_2 C 0.4007(8) 0.4317(9) 0.6834(6) 0.066(3) Uani 0.405(2) 1 d D U P I 2
H10A_2 H 0.418677 0.403699 0.715324 0.099 Uiso 0.405(2) 1 calc R U P I 2
H10B_2 H 0.365000 0.436991 0.678251 0.099 Uiso 0.405(2) 1 calc R U P I 2
H10C_2 H 0.418682 0.469814 0.692868 0.099 Uiso 0.405(2) 1 calc R U P I 2
C11_2 C 0.2516(6) 0.4444(6) 0.5635(8) 0.0502(18) Uani 0.405(2) 1 d D U P I 2
H11A_2 H 0.267337 0.418992 0.543712 0.060 Uiso 0.405(2) 1 calc R U P I 2
H11B_2 H 0.219008 0.460660 0.532772 0.060 Uiso 0.405(2) 1 calc R U P I 2
C12_2 C 0.2384(9) 0.4065(8) 0.6041(10) 0.061(4) Uani 0.405(2) 1 d D U P I 2
H12A_2 H 0.214699 0.374942 0.581533 0.091 Uiso 0.405(2) 1 calc R U P I 2
H12B_2 H 0.221889 0.430827 0.623118 0.091 Uiso 0.405(2) 1 calc R U P I 2
H12C_2 H 0.270233 0.388985 0.633957 0.091 Uiso 0.405(2) 1 calc R U P I 2
C13_2 C 0.2705(6) 0.5387(7) 0.6208(7) 0.0510(15) Uani 0.405(2) 1 d D U P I 2
H13A_2 H 0.232343 0.537972 0.605444 0.061 Uiso 0.405(2) 1 calc R U P I 2
H13B_2 H 0.280400 0.577633 0.610926 0.061 Uiso 0.405(2) 1 calc R U P I 2
C14_2 C 0.2945(8) 0.5322(9) 0.6874(6) 0.0558(16) Uani 0.405(2) 1 d D U P I 2
H14A_2 H 0.284194 0.494225 0.697605 0.084 Uiso 0.405(2) 1 calc R U P I 2
H14B_2 H 0.282402 0.564432 0.704150 0.084 Uiso 0.405(2) 1 calc R U P I 2
H14C_2 H 0.332341 0.533857 0.703088 0.084 Uiso 0.405(2) 1 calc R U P I 2
N17_3 N 0.06733(15) 0.3204(3) 0.8830(2) 0.0370(14) Uani 0.5 1 d . U P B 2
P17_3 P 0.04949(18) 0.2810(2) 0.9217(2) 0.0222(11) Uani 0.5 1 d D U P B 2
N47_3 N 0.0489(4) 0.3265(4) 0.9759(4) 0.0277(14) Uani 0.5 1 d D U P B 2
N57_3 N 0.0831(4) 0.2273(4) 0.9705(4) 0.0343(14) Uani 0.5 1 d D U P B 2
N67_3 N -0.0085(3) 0.2531(5) 0.8825(4) 0.0410(16) Uani 0.5 1 d D U P B 2
C17_3 C 0.0666(5) 0.2943(5) 1.0319(4) 0.0317(16) Uani 0.5 1 d D U P B 2
H17A_3 H 0.037206 0.273798 1.034739 0.038 Uiso 0.5 1 calc R U P B 2
H17B_3 H 0.082640 0.321623 1.065512 0.038 Uiso 0.5 1 calc R U P B 2
C27_3 C 0.1062(5) 0.2498(5) 1.0310(4) 0.033(2) Uani 0.5 1 d D U P B 2
H27A_3 H 0.139862 0.269140 1.040558 0.040 Uiso 0.5 1 calc R U P B 2
H27B_3 H 0.111413 0.217407 1.059327 0.040 Uiso 0.5 1 calc R U P B 2
C37_3 C 0.1133(4) 0.1804(4) 0.9583(4) 0.035(3) Uani 0.5 1 d D U P B 2
C47_3 C 0.1687(4) 0.2010(9) 0.9744(9) 0.059(6) Uani 0.5 1 d D U P B 2
H47A_3 H 0.167795 0.236494 0.951742 0.088 Uiso 0.5 1 calc R U P B 2
H47B_3 H 0.187631 0.169621 0.965293 0.088 Uiso 0.5 1 calc R U P B 2
H47C_3 H 0.186068 0.210106 1.016342 0.088 Uiso 0.5 1 calc R U P B 2
C57_3 C 0.0876(6) 0.1648(8) 0.8930(4) 0.039(4) Uani 0.5 1 d D U P B 2
H57A_3 H 0.050407 0.158695 0.880272 0.058 Uiso 0.5 1 calc R U P B 2
H57B_3 H 0.103057 0.128475 0.886559 0.058 Uiso 0.5 1 calc R U P B 2
H57C_3 H 0.092850 0.197117 0.870415 0.058 Uiso 0.5 1 calc R U P B 2
C67_3 C 0.1132(7) 0.1251(6) 0.9929(8) 0.059(6) Uani 0.5 1 d D U P B 2
H67A_3 H 0.133379 0.132620 1.034945 0.088 Uiso 0.5 1 calc R U P B 2
H67B_3 H 0.128775 0.092123 0.981062 0.088 Uiso 0.5 1 calc R U P B 2
H67C_3 H 0.077543 0.115039 0.984985 0.088 Uiso 0.5 1 calc R U P B 2
C77_3 C 0.0080(5) 0.3718(5) 0.9675(5) 0.028(2) Uani 0.5 1 d D U P B 2
C87_3 C 0.0234(8) 0.4085(7) 1.0240(6) 0.044(5) Uani 0.5 1 d D U P B 2
H87A_3 H 0.021083 0.383668 1.054551 0.066 Uiso 0.5 1 calc R U P B 2
H87B_3 H -0.000099 0.442241 1.016051 0.066 Uiso 0.5 1 calc R U P B 2
H87C_3 H 0.059007 0.422746 1.037402 0.066 Uiso 0.5 1 calc R U P B 2
C97_3 C -0.0443(5) 0.3431(7) 0.9531(9) 0.047(5) Uani 0.5 1 d D U P B 2
H97A_3 H -0.056804 0.323199 0.914981 0.070 Uiso 0.5 1 calc R U P B 2
H97B_3 H -0.069188 0.373516 0.951493 0.070 Uiso 0.5 1 calc R U P B 2
H97C_3 H -0.040426 0.314126 0.983467 0.070 Uiso 0.5 1 calc R U P B 2
C107_3 C 0.0016(8) 0.4144(7) 0.9184(7) 0.043(2) Uani 0.5 1 d D U P B 2
H10A_3 H 0.034603 0.434574 0.927953 0.065 Uiso 0.5 1 calc R U P B 2
H10B_3 H -0.024987 0.443743 0.914027 0.065 Uiso 0.5 1 calc R U P B 2
H10C_3 H -0.008799 0.392511 0.881645 0.065 Uiso 0.5 1 calc R U P B 2
C117_3 C -0.0481(5) 0.2399(6) 0.9031(6) 0.050(3) Uani 0.5 1 d D U P B 2
H11A_3 H -0.077124 0.268350 0.886069 0.059 Uiso 0.5 1 calc R U P B 2
H11B_3 H -0.033047 0.243023 0.946376 0.059 Uiso 0.5 1 calc R U P B 2
C127_3 C -0.0676(7) 0.1775(6) 0.8840(8) 0.056(4) Uani 0.5 1 d D U P B 2
H12A_3 H -0.086757 0.176143 0.841133 0.084 Uiso 0.5 1 calc R U P B 2
H12B_3 H -0.090512 0.165656 0.901695 0.084 Uiso 0.5 1 calc R U P B 2
H12C_3 H -0.038079 0.150305 0.896661 0.084 Uiso 0.5 1 calc R U P B 2
C137_3 C -0.0348(5) 0.2634(6) 0.8181(4) 0.039(3) Uani 0.5 1 d D U P B 2
H13A_3 H -0.016307 0.295074 0.807911 0.047 Uiso 0.5 1 calc R U P B 2
H13B_3 H -0.070540 0.277455 0.807389 0.047 Uiso 0.5 1 calc R U P B 2
C147_3 C -0.0373(9) 0.2087(7) 0.7821(6) 0.061(4) Uani 0.5 1 d D U P B 2
H14A_3 H -0.057406 0.217448 0.740354 0.091 Uiso 0.5 1 calc R U P B 2
H14B_3 H -0.053911 0.176421 0.793448 0.091 Uiso 0.5 1 calc R U P B 2
H14C_3 H -0.002108 0.196870 0.789390 0.091 Uiso 0.5 1 calc R U P B 2
N17_4 N 0.06733(15) 0.3204(3) 0.8830(2) 0.0370(14) Uani 0.5 1 d D U P B 1
P17_4 P 0.03925(18) 0.29869(19) 0.91708(19) 0.0229(11) Uani 0.5 1 d D U P B 1
N47_4 N 0.0360(3) 0.3404(2) 0.9705(2) 0.0277(14) Uani 0.5 1 d D U P B 1
N57_4 N 0.0713(3) 0.2430(3) 0.9649(3) 0.0343(14) Uani 0.5 1 d D U P B 1
N67_4 N -0.01821(15) 0.2699(2) 0.8777(2) 0.0410(16) Uani 0.5 1 d D U P B 1
C17_4 C 0.0510(5) 0.3089(4) 1.0252(4) 0.0317(16) Uani 0.5 1 d D U P B 1
H17A_4 H 0.020060 0.292687 1.028024 0.038 Uiso 0.5 1 calc R U P B 1
H17B_4 H 0.069183 0.335709 1.058843 0.038 Uiso 0.5 1 calc R U P B 1
C27_4 C 0.0868(4) 0.2589(4) 1.0256(3) 0.033(2) Uani 0.5 1 d D U P B 1
H27A_4 H 0.123366 0.272257 1.043959 0.040 Uiso 0.5 1 calc R U P B 1
H27B_4 H 0.083315 0.224634 1.047858 0.040 Uiso 0.5 1 calc R U P B 1
C37_4 C 0.0950(4) 0.1919(4) 0.9505(4) 0.039(3) Uani 0.5 1 d D U P B 1
C47_4 C 0.1516(4) 0.2066(7) 0.9638(8) 0.051(5) Uani 0.5 1 d D U P B 1
H47A_4 H 0.152558 0.243510 0.944054 0.076 Uiso 0.5 1 calc R U P B 1
H47B_4 H 0.166132 0.174510 0.949661 0.076 Uiso 0.5 1 calc R U P B 1
H47C_4 H 0.171949 0.211210 1.006239 0.076 Uiso 0.5 1 calc R U P B 1
C57_4 C 0.0669(6) 0.1763(7) 0.8850(5) 0.041(4) Uani 0.5 1 d D U P B 1
H57A_4 H 0.031607 0.163082 0.875579 0.061 Uiso 0.5 1 calc R U P B 1
H57B_4 H 0.085676 0.144559 0.876041 0.061 Uiso 0.5 1 calc R U P B 1
H57C_4 H 0.065524 0.211240 0.861471 0.061 Uiso 0.5 1 calc R U P B 1
C67_4 C 0.0931(7) 0.1375(5) 0.9852(7) 0.052(5) Uani 0.5 1 d D U P B 1
H67A_4 H 0.110993 0.146103 1.027254 0.078 Uiso 0.5 1 calc R U P B 1
H67B_4 H 0.110061 0.104250 0.975838 0.078 Uiso 0.5 1 calc R U P B 1
H67C_4 H 0.056880 0.127344 0.974776 0.078 Uiso 0.5 1 calc R U P B 1
C77_4 C 0.0019(4) 0.3931(4) 0.9622(4) 0.031(3) Uani 0.5 1 d D U P B 1
C87_4 C 0.0215(7) 0.4313(6) 1.0174(6) 0.043(5) Uani 0.5 1 d D U P B 1
H87A_4 H 0.016797 0.409992 1.048479 0.064 Uiso 0.5 1 calc R U P B 1
H87B_4 H 0.001952 0.468356 1.008840 0.064 Uiso 0.5 1 calc R U P B 1
H87C_4 H 0.058362 0.439872 1.030353 0.064 Uiso 0.5 1 calc R U P B 1
C97_4 C -0.0536(4) 0.3731(6) 0.9472(8) 0.041(4) Uani 0.5 1 d D U P B 1
H97A_4 H -0.067376 0.350828 0.910328 0.061 Uiso 0.5 1 calc R U P B 1
H97B_4 H -0.075397 0.407810 0.942935 0.061 Uiso 0.5 1 calc R U P B 1
H97C_4 H -0.053449 0.347869 0.978724 0.061 Uiso 0.5 1 calc R U P B 1
C107_4 C 0.0011(7) 0.4303(6) 0.9114(7) 0.043(2) Uani 0.5 1 d D U P B 1
H10A_4 H 0.033744 0.452045 0.924218 0.065 Uiso 0.5 1 calc R U P B 1
H10B_4 H -0.027818 0.458355 0.898737 0.065 Uiso 0.5 1 calc R U P B 1
H10C_4 H -0.003268 0.404354 0.878554 0.065 Uiso 0.5 1 calc R U P B 1
C117_4 C -0.0291(4) 0.2126(4) 0.8981(6) 0.056(3) Uani 0.5 1 d D U P B 1
H11A_4 H -0.007871 0.209626 0.940980 0.067 Uiso 0.5 1 calc R U P B 1
H11B_4 H -0.018196 0.180442 0.879385 0.067 Uiso 0.5 1 calc R U P B 1
C127_4 C -0.0859(5) 0.2034(7) 0.8848(8) 0.056(4) Uani 0.5 1 d D U P B 1
H12A_4 H -0.105127 0.190305 0.844062 0.084 Uiso 0.5 1 calc R U P B 1
H12B_4 H -0.100509 0.240692 0.890449 0.084 Uiso 0.5 1 calc R U P B 1
H12C_4 H -0.088442 0.173337 0.911234 0.084 Uiso 0.5 1 calc R U P B 1
C137_4 C -0.0497(4) 0.2899(5) 0.8170(3) 0.041(3) Uani 0.5 1 d D U P B 1
H13A_4 H -0.035156 0.327512 0.810819 0.049 Uiso 0.5 1 calc R U P B 1
H13B_4 H -0.085308 0.297965 0.812042 0.049 Uiso 0.5 1 calc R U P B 1
C147_4 C -0.0525(8) 0.2459(7) 0.7699(5) 0.061(4) Uani 0.5 1 d D U P B 1
H14A_4 H -0.077911 0.259703 0.731433 0.091 Uiso 0.5 1 calc R U P B 1
H14B_4 H -0.062935 0.207112 0.778213 0.091 Uiso 0.5 1 calc R U P B 1
H14C_4 H -0.018393 0.242817 0.769863 0.091 Uiso 0.5 1 calc R U P B 1
N17_6 N 0.4525(2) 0.5971(3) 0.7843(3) 0.0363(11) Uani 0.405(2) 1 d D U P I 2
P17_6 P 0.47701(18) 0.5554(2) 0.8397(2) 0.0241(6) Uani 0.405(2) 1 d D U P I 2
N47_6 N 0.5182(4) 0.4983(5) 0.8482(6) 0.0388(12) Uani 0.405(2) 1 d D U P I 2
N57_6 N 0.4380(4) 0.5102(4) 0.8591(6) 0.0382(9) Uani 0.405(2) 1 d D U P I 2
N67_6 N 0.5086(5) 0.5976(4) 0.8995(5) 0.0468(16) Uani 0.405(2) 1 d D U P I 2
C17_6 C 0.4997(5) 0.4418(5) 0.8570(9) 0.041(2) Uani 0.405(2) 1 d D U P I 2
H17A_6 H 0.518615 0.429466 0.898487 0.049 Uiso 0.405(2) 1 calc R U P I 2
H17B_6 H 0.505037 0.411558 0.831947 0.049 Uiso 0.405(2) 1 calc R U P I 2
C27_6 C 0.4417(5) 0.4487(5) 0.8406(8) 0.0379(14) Uani 0.405(2) 1 d D U P I 2
H27A_6 H 0.420620 0.443629 0.797850 0.046 Uiso 0.405(2) 1 calc R U P I 2
H27B_6 H 0.430264 0.419799 0.861832 0.046 Uiso 0.405(2) 1 calc R U P I 2
C37_6 C 0.3856(4) 0.5280(5) 0.8510(5) 0.0445(14) Uani 0.405(2) 1 d D U P I 2
C47_6 C 0.3455(6) 0.5182(8) 0.7877(6) 0.0493(16) Uani 0.405(2) 1 d D U P I 2
H47A_6 H 0.357443 0.537128 0.760902 0.074 Uiso 0.405(2) 1 calc R U P I 2
H47B_6 H 0.312323 0.535418 0.782050 0.074 Uiso 0.405(2) 1 calc R U P I 2
H47C_6 H 0.341180 0.475693 0.779482 0.074 Uiso 0.405(2) 1 calc R U P I 2
C57_6 C 0.3855(7) 0.5938(5) 0.8649(8) 0.045(2) Uani 0.405(2) 1 d D U P I 2
H57A_6 H 0.412503 0.601824 0.904383 0.068 Uiso 0.405(2) 1 calc R U P I 2
H57B_6 H 0.351625 0.604753 0.862846 0.068 Uiso 0.405(2) 1 calc R U P I 2
H57C_6 H 0.392174 0.617125 0.836251 0.068 Uiso 0.405(2) 1 calc R U P I 2
C67_6 C 0.3698(6) 0.4924(7) 0.8921(8) 0.052(2) Uani 0.405(2) 1 d D U P I 2
H67A_6 H 0.381586 0.451426 0.893886 0.078 Uiso 0.405(2) 1 calc R U P I 2
H67B_6 H 0.332051 0.493064 0.877237 0.078 Uiso 0.405(2) 1 calc R U P I 2
H67C_6 H 0.385769 0.509763 0.931433 0.078 Uiso 0.405(2) 1 calc R U P I 2
C77_6 C 0.5636(5) 0.4996(6) 0.8340(7) 0.0428(12) Uani 0.405(2) 1 d D U P I 2
C87_6 C 0.5483(8) 0.4715(8) 0.7737(7) 0.0453(16) Uani 0.405(2) 1 d D U P I 2
H87A_6 H 0.543939 0.428779 0.776334 0.068 Uiso 0.405(2) 1 calc R U P I 2
H87B_6 H 0.575586 0.478818 0.760992 0.068 Uiso 0.405(2) 1 calc R U P I 2
H87C_6 H 0.515722 0.488772 0.745351 0.068 Uiso 0.405(2) 1 calc R U P I 2
C97_6 C 0.6080(6) 0.4636(8) 0.8805(8) 0.0472(18) Uani 0.405(2) 1 d D U P I 2
H97A_6 H 0.618524 0.481964 0.919096 0.071 Uiso 0.405(2) 1 calc R U P I 2
H97B_6 H 0.637479 0.462754 0.870719 0.071 Uiso 0.405(2) 1 calc R U P I 2
H97C_6 H 0.596108 0.423151 0.881423 0.071 Uiso 0.405(2) 1 calc R U P I 2
C107_6 C 0.5822(6) 0.5622(6) 0.8350(9) 0.0464(19) Uani 0.405(2) 1 d D U P I 2
H10A_6 H 0.555000 0.585278 0.804249 0.070 Uiso 0.405(2) 1 calc R U P I 2
H10B_6 H 0.613297 0.561873 0.827996 0.070 Uiso 0.405(2) 1 calc R U P I 2
H10C_6 H 0.590491 0.579959 0.873310 0.070 Uiso 0.405(2) 1 calc R U P I 2
C117_6 C 0.5365(7) 0.5694(8) 0.9569(5) 0.0525(19) Uani 0.405(2) 1 d D U P I 2
H11A_6 H 0.573154 0.582063 0.973942 0.063 Uiso 0.405(2) 1 calc R U P I 2
H11B_6 H 0.535549 0.526030 0.951565 0.063 Uiso 0.405(2) 1 calc R U P I 2
C127_6 C 0.5138(9) 0.5846(11) 0.9992(7) 0.058(2) Uani 0.405(2) 1 d D U P I 2
H12A_6 H 0.478159 0.569813 0.983783 0.088 Uiso 0.405(2) 1 calc R U P I 2
H12B_6 H 0.513840 0.627572 1.003975 0.088 Uiso 0.405(2) 1 calc R U P I 2
H12C_6 H 0.534688 0.566175 1.037306 0.088 Uiso 0.405(2) 1 calc R U P I 2
C137_6 C 0.5022(6) 0.6604(5) 0.8965(7) 0.046(3) Uani 0.405(2) 1 d D U P I 2
H13A_6 H 0.481117 0.671534 0.917231 0.055 Uiso 0.405(2) 1 calc R U P I 2
H13B_6 H 0.482453 0.671878 0.854825 0.055 Uiso 0.405(2) 1 calc R U P I 2
C147_6 C 0.5524(8) 0.6960(8) 0.9224(12) 0.068(6) Uani 0.405(2) 1 d D U P I 2
H14A_6 H 0.572741 0.687348 0.900660 0.102 Uiso 0.405(2) 1 calc R U P I 2
H14B_6 H 0.572369 0.685229 0.963672 0.102 Uiso 0.405(2) 1 calc R U P I 2
H14C_6 H 0.544212 0.738289 0.919456 0.102 Uiso 0.405(2) 1 calc R U P I 2
N17_7 N 0.4525(2) 0.5971(3) 0.7843(3) 0.0363(11) Uani 0.595(2) 1 d D U P I 1
P17_7 P 0.48526(12) 0.57814(14) 0.84624(14) 0.0241(6) Uani 0.595(2) 1 d D U P I
1
N47_7 N 0.5290(3) 0.5237(4) 0.8559(4) 0.0379(11) Uani 0.595(2) 1 d D U P I 1
N57_7 N 0.4562(2) 0.5359(2) 0.8797(4) 0.0382(9) Uani 0.595(2) 1 d D U P I 1
N67_7 N 0.5187(2) 0.6300(2) 0.8943(3) 0.0434(13) Uani 0.595(2) 1 d D U P I 1
C17_7 C 0.5187(3) 0.4682(4) 0.8773(5) 0.0353(19) Uani 0.595(2) 1 d D U P I 1
H17A_7 H 0.545078 0.460908 0.917913 0.042 Uiso 0.595(2) 1 calc R U P I 1
H17B_7 H 0.519818 0.435233 0.852200 0.042 Uiso 0.595(2) 1 calc R U P I 1
C27_7 C 0.4651(3) 0.4728(4) 0.8756(6) 0.0379(14) Uani 0.595(2) 1 d D U P I 1
H27A_7 H 0.438505 0.456139 0.838619 0.046 Uiso 0.595(2) 1 calc R U P I 1
H27B_7 H 0.463821 0.451112 0.908996 0.046 Uiso 0.595(2) 1 calc R U P I 1
C37_7 C 0.4076(4) 0.5524(4) 0.8826(5) 0.0391(13) Uani 0.595(2) 1 d D U P I 1
C47_7 C 0.3610(4) 0.5258(6) 0.8315(5) 0.0493(16) Uani 0.595(2) 1 d D U P I 1
H47A_7 H 0.359502 0.540841 0.794517 0.074 Uiso 0.595(2) 1 calc R U P I 1
H47B_7 H 0.329221 0.536896 0.834687 0.074 Uiso 0.595(2) 1 calc R U P I 1
H47C_7 H 0.364228 0.482701 0.832519 0.074 Uiso 0.595(2) 1 calc R U P I 1
C57_7 C 0.4012(5) 0.6196(4) 0.8812(5) 0.0402(18) Uani 0.595(2) 1 d D U P I 1
H57A_7 H 0.430700 0.637141 0.914356 0.060 Uiso 0.595(2) 1 calc R U P I 1
H57B_7 H 0.369068 0.629580 0.883887 0.060 Uiso 0.595(2) 1 calc R U P I 1
H57C_7 H 0.399872 0.635076 0.844384 0.060 Uiso 0.595(2) 1 calc R U P I 1
C67_7 C 0.4115(5) 0.5297(5) 0.9417(5) 0.0485(19) Uani 0.595(2) 1 d D U P I 1
H67A_7 H 0.409544 0.486473 0.940807 0.073 Uiso 0.595(2) 1 calc R U P I 1
H67B_7 H 0.382960 0.545971 0.948558 0.073 Uiso 0.595(2) 1 calc R U P I 1
H67C_7 H 0.444615 0.542262 0.973231 0.073 Uiso 0.595(2) 1 calc R U P I 1
C77_7 C 0.5691(4) 0.5232(5) 0.8336(5) 0.0428(12) Uani 0.595(2) 1 d D U P I 1
C87_7 C 0.5486(5) 0.4920(6) 0.7740(5) 0.0453(16) Uani 0.595(2) 1 d D U P I 1
H87A_7 H 0.536247 0.452392 0.777412 0.068 Uiso 0.595(2) 1 calc R U P I 1
H87B_7 H 0.576382 0.488659 0.761495 0.068 Uiso 0.595(2) 1 calc R U P I 1
H87C_7 H 0.519883 0.514904 0.744953 0.068 Uiso 0.595(2) 1 calc R U P I 1
C97_7 C 0.6172(4) 0.4910(6) 0.8776(6) 0.0472(18) Uani 0.595(2) 1 d D U P I 1
H97A_7 H 0.629353 0.510189 0.916018 0.071 Uiso 0.595(2) 1 calc R U P I 1
H97B_7 H 0.644513 0.492576 0.864221 0.071 Uiso 0.595(2) 1 calc R U P I 1
H97C_7 H 0.608466 0.449719 0.880823 0.071 Uiso 0.595(2) 1 calc R U P I 1
C107_7 C 0.5849(5) 0.5860(5) 0.8260(6) 0.0474(18) Uani 0.595(2) 1 d D U P I 1
H10A_7 H 0.555121 0.606444 0.795697 0.071 Uiso 0.595(2) 1 calc R U P I 1
H10B_7 H 0.613234 0.584503 0.814288 0.071 Uiso 0.595(2) 1 calc R U P I 1
H10C_7 H 0.596270 0.607446 0.863198 0.071 Uiso 0.595(2) 1 calc R U P I 1
C117_7 C 0.5603(4) 0.6134(6) 0.9510(4) 0.0525(19) Uani 0.595(2) 1 d D U P I 1
H11A_7 H 0.593476 0.629902 0.954322 0.063 Uiso 0.595(2) 1 calc R U P I 1
H11B_7 H 0.563570 0.569837 0.953423 0.063 Uiso 0.595(2) 1 calc R U P I 1
C127_7 C 0.5499(6) 0.6362(7) 1.0017(4) 0.058(2) Uani 0.595(2) 1 d D U P I 1
H12A_7 H 0.515126 0.624210 0.995710 0.088 Uiso 0.595(2) 1 calc R U P I 1
H12B_7 H 0.552415 0.679405 1.003253 0.088 Uiso 0.595(2) 1 calc R U P I 1
H12C_7 H 0.575608 0.619559 1.038646 0.088 Uiso 0.595(2) 1 calc R U P I 1
C137_7 C 0.5063(4) 0.6921(4) 0.8807(6) 0.051(2) Uani 0.595(2) 1 d D U P I 1
H13A_7 H 0.493219 0.708625 0.907909 0.061 Uiso 0.595(2) 1 calc R U P I 1
H13B_7 H 0.478507 0.695721 0.840334 0.061 Uiso 0.595(2) 1 calc R U P I 1
C147_7 C 0.5534(5) 0.7278(6) 0.8858(8) 0.061(3) Uani 0.595(2) 1 d D U P I 1
H14A_7 H 0.565146 0.713143 0.857197 0.091 Uiso 0.595(2) 1 calc R U P I 1
H14B_7 H 0.581305 0.723557 0.925463 0.091 Uiso 0.595(2) 1 calc R U P I 1
H14C_7 H 0.543779 0.769548 0.877999 0.091 Uiso 0.595(2) 1 calc R U P I 1
N17_8 N 0.4367(2) 0.6521(3) 0.6304(3) 0.0428(9) Uani 0.595(2) 1 d D U P I 1
P17_8 P 0.47390(16) 0.69104(15) 0.61350(15) 0.0446(6) Uani 0.595(2) 1 d D U P I
1
N47_8 N 0.4493(3) 0.7463(2) 0.5633(2) 0.0482(10) Uani 0.595(2) 1 d D U P I 1
N57_8 N 0.4835(2) 0.6455(2) 0.56567(17) 0.0490(10) Uani 0.595(2) 1 d D U P I 1
N67_8 N 0.5318(3) 0.7148(3) 0.6610(2) 0.0548(11) Uani 0.595(2) 1 d D U P I 1
C17_8 C 0.4331(5) 0.7239(5) 0.5042(4) 0.054(2) Uani 0.595(2) 1 d D U P I 1
H17A_8 H 0.434951 0.755554 0.478093 0.065 Uiso 0.595(2) 1 calc R U P I 1
H17B_8 H 0.397123 0.709051 0.488184 0.065 Uiso 0.595(2) 1 calc R U P I 1
C27_8 C 0.4704(5) 0.6740(5) 0.5089(4) 0.054(2) Uani 0.595(2) 1 d D U P I 1
H27A_8 H 0.453779 0.645379 0.476504 0.064 Uiso 0.595(2) 1 calc R U P I 1
H27B_8 H 0.501957 0.689783 0.507229 0.064 Uiso 0.595(2) 1 calc R U P I 1
C37_8 C 0.5169(4) 0.5932(4) 0.5812(5) 0.0508(13) Uani 0.595(2) 1 d D U P I 1
C47_8 C 0.4945(5) 0.5453(5) 0.5334(5) 0.054(2) Uani 0.595(2) 1 d D U P I 1
H47A_8 H 0.463977 0.527409 0.535006 0.081 Uiso 0.595(2) 1 calc R U P I 1
H47B_8 H 0.520713 0.514773 0.540069 0.081 Uiso 0.595(2) 1 calc R U P I 1
H47C_8 H 0.484493 0.563209 0.494738 0.081 Uiso 0.595(2) 1 calc R U P I 1
C57_8 C 0.5225(5) 0.5656(6) 0.6387(5) 0.0511(13) Uani 0.595(2) 1 d D U P I 1
H57A_8 H 0.534716 0.595545 0.669762 0.077 Uiso 0.595(2) 1 calc R U P I 1
H57B_8 H 0.547575 0.533071 0.649502 0.077 Uiso 0.595(2) 1 calc R U P I 1
H57C_8 H 0.488879 0.550332 0.633888 0.077 Uiso 0.595(2) 1 calc R U P I 1
C67_8 C 0.5716(4) 0.6086(6) 0.5887(6) 0.0513(14) Uani 0.595(2) 1 d D U P I 1
H67A_8 H 0.569285 0.631206 0.554623 0.077 Uiso 0.595(2) 1 calc R U P I 1
H67B_8 H 0.591057 0.572050 0.591930 0.077 Uiso 0.595(2) 1 calc R U P I 1
H67C_8 H 0.589405 0.632220 0.624306 0.077 Uiso 0.595(2) 1 calc R U P I 1
C77_8 C 0.4159(5) 0.7947(4) 0.5700(5) 0.0529(15) Uani 0.595(2) 1 d D U P I 1
C87_8 C 0.3614(4) 0.7720(6) 0.5551(6) 0.0548(19) Uani 0.595(2) 1 d D U P I 1
H87A_8 H 0.345524 0.757325 0.514643 0.082 Uiso 0.595(2) 1 calc R U P I 1
H87B_8 H 0.340334 0.804214 0.559129 0.082 Uiso 0.595(2) 1 calc R U P I 1
H87C_8 H 0.363333 0.739798 0.581893 0.082 Uiso 0.595(2) 1 calc R U P I 1
C97_8 C 0.4136(6) 0.8462(5) 0.5311(6) 0.0573(16) Uani 0.595(2) 1 d D U P I 1
H97A_8 H 0.448087 0.853345 0.533235 0.086 Uiso 0.595(2) 1 calc R U P I 1
H97B_8 H 0.401840 0.881596 0.544187 0.086 Uiso 0.595(2) 1 calc R U P I 1
H97C_8 H 0.389280 0.837215 0.490482 0.086 Uiso 0.595(2) 1 calc R U P I 1
C107_8 C 0.4395(5) 0.8146(6) 0.6343(5) 0.052(2) Uani 0.595(2) 1 d D U P I 1
H10A_8 H 0.441221 0.780893 0.659422 0.077 Uiso 0.595(2) 1 calc R U P I 1
H10B_8 H 0.417977 0.845725 0.639255 0.077 Uiso 0.595(2) 1 calc R U P I 1
H10C_8 H 0.474535 0.829890 0.645392 0.077 Uiso 0.595(2) 1 calc R U P I 1
C117_8 C 0.5655(5) 0.7490(5) 0.6418(6) 0.0585(16) Uani 0.595(2) 1 d D U P I 1
H11A_8 H 0.548632 0.753219 0.598596 0.070 Uiso 0.595(2) 1 calc R U P I 1
H11B_8 H 0.598785 0.728043 0.653177 0.070 Uiso 0.595(2) 1 calc R U P I 1
C127_8 C 0.5753(7) 0.8100(5) 0.6705(8) 0.061(2) Uani 0.595(2) 1 d D U P I 1
H12A_8 H 0.543809 0.833980 0.652133 0.092 Uiso 0.595(2) 1 calc R U P I 1
H12B_8 H 0.603619 0.829377 0.665439 0.092 Uiso 0.595(2) 1 calc R U P I 1
H12C_8 H 0.584669 0.805679 0.712471 0.092 Uiso 0.595(2) 1 calc R U P I 1
C137_8 C 0.5480(4) 0.7180(6) 0.7247(3) 0.056(2) Uani 0.595(2) 1 d D U P I 1
H13A_8 H 0.527310 0.689763 0.735728 0.068 Uiso 0.595(2) 1 calc R U P I 1
H13B_8 H 0.541471 0.758242 0.735318 0.068 Uiso 0.595(2) 1 calc R U P I 1
C147_8 C 0.6055(4) 0.7032(7) 0.7583(6) 0.065(2) Uani 0.595(2) 1 d D U P I 1
H14A_8 H 0.612873 0.666071 0.743497 0.097 Uiso 0.595(2) 1 calc R U P I 1
H14B_8 H 0.614379 0.699042 0.800150 0.097 Uiso 0.595(2) 1 calc R U P I 1
H14C_8 H 0.626221 0.735065 0.752919 0.097 Uiso 0.595(2) 1 calc R U P I 1
N17_9 N 0.4424(2) 0.6643(2) 0.6438(4) 0.0428(9) Uani 0.405(2) 1 d D U P I 2
P17_9 P 0.4714(3) 0.6861(3) 0.6072(3) 0.0446(6) Uani 0.405(2) 1 d D U P I 2
N47_9 N 0.4416(4) 0.7199(5) 0.5422(4) 0.0482(10) Uani 0.405(2) 1 d D U P I 2
N57_9 N 0.5096(5) 0.6449(4) 0.5866(5) 0.0490(10) Uani 0.405(2) 1 d D U P I 2
N67_9 N 0.5155(2) 0.7411(3) 0.6527(4) 0.0548(11) Uani 0.405(2) 1 d D U P I 2
C17_9 C 0.4642(8) 0.7053(8) 0.5021(6) 0.055(3) Uani 0.405(2) 1 d D U P I 2
H17A_9 H 0.489133 0.736241 0.503447 0.066 Uiso 0.405(2) 1 calc R U P I 2
H17B_9 H 0.436791 0.702346 0.461410 0.066 Uiso 0.405(2) 1 calc R U P I 2
C27_9 C 0.4918(8) 0.6461(7) 0.5221(5) 0.050(3) Uani 0.405(2) 1 d D U P I 2
H27A_9 H 0.467725 0.612913 0.503100 0.060 Uiso 0.405(2) 1 calc R U P I 2
H27B_9 H 0.521554 0.643151 0.512207 0.060 Uiso 0.405(2) 1 calc R U P I 2
C37_9 C 0.5369(4) 0.5899(5) 0.6157(5) 0.0487(13) Uani 0.405(2) 1 d D U P I 2
C47_9 C 0.4989(6) 0.5386(6) 0.6036(8) 0.0511(13) Uani 0.405(2) 1 d D U P I 2
H47A_9 H 0.482762 0.540742 0.630649 0.077 Uiso 0.405(2) 1 calc R U P I 2
H47B_9 H 0.517511 0.501022 0.609252 0.077 Uiso 0.405(2) 1 calc R U P I 2
H47C_9 H 0.472057 0.541071 0.563114 0.077 Uiso 0.405(2) 1 calc R U P I 2
C57_9 C 0.5645(7) 0.6006(8) 0.6820(5) 0.052(2) Uani 0.405(2) 1 d D U P I 2
H57A_9 H 0.587800 0.634574 0.690029 0.077 Uiso 0.405(2) 1 calc R U P I 2
H57B_9 H 0.584527 0.565467 0.701456 0.077 Uiso 0.405(2) 1 calc R U P I 2
H57C_9 H 0.538698 0.608701 0.696785 0.077 Uiso 0.405(2) 1 calc R U P I 2
C67_9 C 0.5777(6) 0.5724(8) 0.5947(8) 0.0513(14) Uani 0.405(2) 1 d D U P I 2
H67A_9 H 0.560920 0.566853 0.552067 0.077 Uiso 0.405(2) 1 calc R U P I 2
H67B_9 H 0.594362 0.535438 0.613728 0.077 Uiso 0.405(2) 1 calc R U P I 2
H67C_9 H 0.603758 0.603688 0.604809 0.077 Uiso 0.405(2) 1 calc R U P I 2
C77_9 C 0.3997(5) 0.7653(6) 0.5226(6) 0.0566(17) Uani 0.405(2) 1 d D U P I 2
C87_9 C 0.3475(5) 0.7420(8) 0.4782(7) 0.053(2) Uani 0.405(2) 1 d D U P I 2
H87A_9 H 0.351281 0.724314 0.444991 0.080 Uiso 0.405(2) 1 calc R U P I 2
H87B_9 H 0.322570 0.774633 0.464294 0.080 Uiso 0.405(2) 1 calc R U P I 2
H87C_9 H 0.334932 0.712026 0.496944 0.080 Uiso 0.405(2) 1 calc R U P I 2
C97_9 C 0.4142(8) 0.8173(7) 0.4937(8) 0.0573(16) Uani 0.405(2) 1 d D U P I 2
H97A_9 H 0.446416 0.835400 0.522171 0.086 Uiso 0.405(2) 1 calc R U P I 2
H97B_9 H 0.386382 0.846788 0.480655 0.086 Uiso 0.405(2) 1 calc R U P I 2
H97C_9 H 0.419091 0.803059 0.459906 0.086 Uiso 0.405(2) 1 calc R U P I 2
C107_9 C 0.3934(8) 0.7895(8) 0.5758(7) 0.059(2) Uani 0.405(2) 1 d D U P I 2
H10A_9 H 0.370262 0.763562 0.584525 0.088 Uiso 0.405(2) 1 calc R U P I 2
H10B_9 H 0.378539 0.829352 0.566976 0.088 Uiso 0.405(2) 1 calc R U P I 2
H10C_9 H 0.427294 0.791095 0.609778 0.088 Uiso 0.405(2) 1 calc R U P I 2
C117_9 C 0.5269(6) 0.7856(6) 0.6174(6) 0.0585(16) Uani 0.405(2) 1 d D U P I 2
H11A_9 H 0.500140 0.816962 0.605577 0.070 Uiso 0.405(2) 1 calc R U P I 2
H11B_9 H 0.524981 0.766699 0.581235 0.070 Uiso 0.405(2) 1 calc R U P I 2
C127_9 C 0.5799(7) 0.8135(10) 0.6503(10) 0.061(2) Uani 0.405(2) 1 d D U P I 2
H12A_9 H 0.595332 0.820733 0.623138 0.092 Uiso 0.405(2) 1 calc R U P I 2
H12B_9 H 0.602209 0.786700 0.681495 0.092 Uiso 0.405(2) 1 calc R U P I 2
H12C_9 H 0.576411 0.850997 0.667625 0.092 Uiso 0.405(2) 1 calc R U P I 2
C137_9 C 0.4965(7) 0.7641(7) 0.6943(6) 0.064(3) Uani 0.405(2) 1 d D U P I 2
H13A_9 H 0.458856 0.756489 0.678618 0.077 Uiso 0.405(2) 1 calc R U P I 2
H13B_9 H 0.501911 0.807380 0.698151 0.077 Uiso 0.405(2) 1 calc R U P I 2
C147_9 C 0.5240(10) 0.7356(10) 0.7543(6) 0.065(2) Uani 0.405(2) 1 d D U P I 2
H14A_9 H 0.510962 0.695362 0.752874 0.097 Uiso 0.405(2) 1 calc R U P I 2
H14B_9 H 0.517557 0.758876 0.783106 0.097 Uiso 0.405(2) 1 calc R U P I 2
H14C_9 H 0.561354 0.734305 0.765655 0.097 Uiso 0.405(2) 1 calc R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N2 2.300(4) . ?
Ce1 N3 2.392(4) . ?
Ce1 Li1 3.021(11) . ?
Ce1 N1 2.305(5) . ?
Ce1 N1B 2.305(5) . ?
Ce1 N17_3 2.400(4) . ?
Ce1 N17_4 2.400(4) . ?
Ce2 N9 2.315(6) . ?
Ce2 Li2 2.968(17) . ?
Ce2 N1_1 2.272(5) . ?
Ce2 N1_2 2.515(9) . ?
Ce2 N17_6 2.293(6) . ?
Ce2 N17_7 2.293(6) . ?
Ce2 N17_8 2.412(6) . ?
Ce2 N17_9 2.325(8) . ?
P2 N2 1.517(4) . ?
P2 N20 1.656(4) . ?
P2 N22 1.702(3) . ?
P2 N21' 1.636(14) . ?
N20 C201 1.499(10) . ?
N20 C203 1.465(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.527(2) . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 C204 1.528(2) . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
N21 C21 1.523(17) . ?
N21 C23 1.510(17) . ?
N22 C22 1.486(17) . ?
N22 C24 1.475(15) . ?
C21 C211 1.57(2) . ?
C21 C212 1.54(2) . ?
C21 C213 1.52(2) . ?
C22 C221 1.56(3) . ?
C22 C222 1.53(2) . ?
C22 C223 1.55(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5242(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
N21' C21' 1.42(2) . ?
N21' C23' 1.44(2) . ?
N22' C22' 1.49(2) . ?
N22' C24' 1.41(2) . ?
C21' C21A 1.56(2) . ?
C21' C21B 1.52(2) . ?
C21' C21C 1.53(2) . ?
C21A H21J 0.9800 . ?
C21A H21K 0.9800 . ?
C21A H21L 0.9800 . ?
C21B H21M 0.9800 . ?
C21B H21N 0.9800 . ?
C21B H21O 0.9800 . ?
C21C H21P 0.9800 . ?
C21C H21Q 0.9800 . ?
C21C H21R 0.9800 . ?
C22' C22A 1.57(2) . ?
C22' C22B 1.54(2) . ?
C22' C22C 1.55(3) . ?
C22A H22J 0.9800 . ?
C22A H22K 0.9800 . ?
C22A H22L 0.9800 . ?
C22B H22M 0.9800 . ?
C22B H22N 0.9800 . ?
C22B H22O 0.9800 . ?
C22C H22P 0.9800 . ?
C22C H22Q 0.9800 . ?
C22C H22R 0.9800 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C23' C24' 1.525(2) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
P3 N3 1.507(4) . ?
P3 N30 1.677(4) . ?
P3 N31 1.725(6) . ?
P3 N32 1.732(5) . ?
N3 Li1 2.000(15) . ?
N30 C301 1.474(3) . ?
N30 C303 1.472(3) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.534(11) . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
N31 C31 1.493(10) . ?
N31 C33 1.462(9) . ?
N31 Li1 2.529(14) . ?
N32 C32 1.449(10) . ?
N32 C34 1.429(8) . ?
C31 C311 1.537(11) . ?
C31 C312 1.518(10) . ?
C31 C313 1.512(11) . ?
C32 C321 1.529(4) . ?
C32 C322 1.530(4) . ?
C32 C323 1.529(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
P5 N9 1.531(7) . ?
P5 N50 1.677(6) . ?
P5 N51 1.716(6) . ?
P5 N52 1.687(6) . ?
N50 C501 1.473(3) . ?
N50 C503 1.473(3) . ?
N51 C51 1.499(7) . ?
N51 C53 1.465(9) . ?
N52 C52 1.480(7) . ?
N52 C54 1.434(9) . ?
C51 C511 1.526(3) . ?
C51 C512 1.526(3) . ?
C51 C513 1.526(3) . ?
C52 C521 1.526(3) . ?
C52 C522 1.526(3) . ?
C52 C523 1.526(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.524(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C501 C502 1.520(11) . ?
C502 H50C 0.9800 . ?
C502 H50D 0.9800 . ?
C502 H50E 0.9800 . ?
C503 H50F 0.9900 . ?
C503 H50G 0.9900 . ?
C503 C504 1.509(12) . ?
C504 H50H 0.9800 . ?
C504 H50I 0.9800 . ?
C504 H50J 0.9800 . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C513 H51G 0.9800 . ?
C513 H51H 0.9800 . ?
C513 H51I 0.9800 . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
Li1 N17_3 2.009(15) . ?
Li1 N47_3 2.666(17) . ?
Li1 N17_4 2.009(15) . ?
Li1 P17_4 2.673(15) . ?
Li2 N1_1 2.09(2) . ?
Li2 N3_1 2.56(2) . ?
Li2 N1_2 1.56(2) . ?
Li2 P1_2 2.63(3) . ?
Li2 N17_8 1.76(2) . ?
Li2 N17_9 2.16(2) . ?
N1 P1 1.588(8) . ?
P1 N4 1.689(5) . ?
P1 N5 1.711(6) . ?
P1 N6 1.640(5) . ?
N4 C1 1.451(8) . ?
N4 C7 1.494(8) . ?
N5 C2 1.443(9) . ?
N5 C3 1.464(9) . ?
N6 C11 1.472(3) . ?
N6 C13 1.472(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5237(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.542(10) . ?
C3 C5 1.537(10) . ?
C3 C6 1.527(10) . ?
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 . ?
C7 C8 1.528(10) . ?
C7 C9 1.535(10) . ?
C7 C10 1.530(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 1.527(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1B P1B 1.467(9) . ?
P1B N4B 1.739(9) . ?
P1B N5B 1.687(8) . ?
P1B N6B 1.680(9) . ?
N4B C1B 1.493(11) . ?
N4B C7B 1.510(10) . ?
N5B C2B 1.461(10) . ?
N5B C3B 1.468(10) . ?
N6B C11B 1.459(11) . ?
N6B C13B 1.455(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.525(11) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.530(12) . ?
C3B C5B 1.516(12) . ?
C3B C6B 1.549(12) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B C8B 1.530(12) . ?
C7B C9B 1.510(12) . ?
C7B C10B 1.536(12) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.536(13) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.521(13) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C303 H30H 0.9900 . ?
C303 H30I 0.9900 . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C303 C304 1.527(3) . ?
C303 C30D 1.527(2) . ?
C304 H30J 0.9800 . ?
C304 H30K 0.9800 . ?
C304 H30L 0.9800 . ?
C30D H30M 0.9800 . ?
C30D H30N 0.9800 . ?
C30D H30O 0.9800 . ?
O1 C91 1.396(9) . ?
O1 C93 1.421(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.505(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93C 0.9900 . ?
C93 H93D 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94' 1.507(13) . ?
C93 C94 1.493(16) . ?
C94' H94A 0.9800 . ?
C94' H94B 0.9800 . ?
C94' H94C 0.9800 . ?
C94 H94D 0.9800 . ?
C94 H94E 0.9800 . ?
C94 H94F 0.9800 . ?
N1_1 P1_1 1.577(5) . ?
P1_1 N2_1 1.702(3) . ?
P1_1 N3_1 1.702(3) . ?
P1_1 N4_1 1.677(8) . ?
N2_1 C1_1 1.455(10) . ?
N2_1 C7_1 1.489(10) . ?
N3_1 C2_1 1.479(10) . ?
N3_1 C3_1 1.473(10) . ?
N4_1 C11_1 1.466(10) . ?
N4_1 C13_1 1.454(10) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.524(2) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.546(12) . ?
C3_1 C5_1 1.510(11) . ?
C3_1 C6_1 1.549(12) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 C8_1 1.530(13) . ?
C7_1 C9_1 1.518(12) . ?
C7_1 C10_1 1.533(13) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C11_1 C12_1 1.528(2) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C13_1 C14_1 1.527(2) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
N1_2 P1_2 1.544(8) . ?
P1_2 N2_2 1.672(9) . ?
P1_2 N3_2 1.700(9) . ?
P1_2 N4_2 1.706(8) . ?
N2_2 C1_2 1.439(12) . ?
N2_2 C7_2 1.486(11) . ?
N3_2 C2_2 1.484(12) . ?
N3_2 C3_2 1.468(11) . ?
N4_2 C11_2 1.439(11) . ?
N4_2 C13_2 1.461(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C2_2 1.520(12) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.526(13) . ?
C3_2 C5_2 1.529(13) . ?
C3_2 C6_2 1.547(12) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.536(14) . ?
C7_2 C9_2 1.540(14) . ?
C7_2 C10_2 1.518(14) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C11_2 C12_2 1.506(12) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C13_2 C14_2 1.526(12) . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
N17_3 P17_3 1.565(7) . ?
P17_3 N47_3 1.722(8) . ?
P17_3 N57_3 1.702(8) . ?
P17_3 N67_3 1.647(8) . ?
N47_3 C17_3 1.474(11) . ?
N47_3 C77_3 1.500(10) . ?
N57_3 C27_3 1.469(11) . ?
N57_3 C37_3 1.484(10) . ?
N67_3 C117_3 1.474(3) . ?
N67_3 C137_3 1.487(10) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C17_3 C27_3 1.525(2) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C37_3 C47_3 1.529(4) . ?
C37_3 C57_3 1.529(4) . ?
C37_3 C67_3 1.530(4) . ?
C47_3 H47A_3 0.9800 . ?
C47_3 H47B_3 0.9800 . ?
C47_3 H47C_3 0.9800 . ?
C57_3 H57A_3 0.9800 . ?
C57_3 H57B_3 0.9800 . ?
C57_3 H57C_3 0.9800 . ?
C67_3 H67A_3 0.9800 . ?
C67_3 H67B_3 0.9800 . ?
C67_3 H67C_3 0.9800 . ?
C77_3 C87_3 1.544(11) . ?
C77_3 C97_3 1.524(12) . ?
C77_3 C107_3 1.520(12) . ?
C87_3 H87A_3 0.9800 . ?
C87_3 H87B_3 0.9800 . ?
C87_3 H87C_3 0.9800 . ?
C97_3 H97A_3 0.9800 . ?
C97_3 H97B_3 0.9800 . ?
C97_3 H97C_3 0.9800 . ?
C107_3 H10A_3 0.9800 . ?
C107_3 H10B_3 0.9800 . ?
C107_3 H10C_3 0.9800 . ?
C117_3 H11A_3 0.9900 . ?
C117_3 H11B_3 0.9900 . ?
C117_3 C127_3 1.518(8) . ?
C127_3 H12A_3 0.9800 . ?
C127_3 H12B_3 0.9800 . ?
C127_3 H12C_3 0.9800 . ?
C137_3 H13A_3 0.9900 . ?
C137_3 H13B_3 0.9900 . ?
C137_3 C147_3 1.521(12) . ?
C147_3 H14A_3 0.9800 . ?
C147_3 H14B_3 0.9800 . ?
C147_3 H14C_3 0.9800 . ?
N17_4 P17_4 1.495(6) . ?
P17_4 N47_4 1.684(5) . ?
P17_4 N57_4 1.712(6) . ?
P17_4 N67_4 1.644(5) . ?
N47_4 C17_4 1.448(8) . ?
N47_4 C77_4 1.498(9) . ?
N57_4 C27_4 1.448(9) . ?
N57_4 C37_4 1.465(9) . ?
N67_4 C117_4 1.477(3) . ?
N67_4 C137_4 1.475(3) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C17_4 C27_4 1.5245(15) . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
C37_4 C47_4 1.542(11) . ?
C37_4 C57_4 1.537(10) . ?
C37_4 C67_4 1.526(10) . ?
C47_4 H47A_4 0.9800 . ?
C47_4 H47B_4 0.9800 . ?
C47_4 H47C_4 0.9800 . ?
C57_4 H57A_4 0.9800 . ?
C57_4 H57B_4 0.9800 . ?
C57_4 H57C_4 0.9800 . ?
C67_4 H67A_4 0.9800 . ?
C67_4 H67B_4 0.9800 . ?
C67_4 H67C_4 0.9800 . ?
C77_4 C87_4 1.527(10) . ?
C77_4 C97_4 1.535(10) . ?
C77_4 C107_4 1.528(11) . ?
C87_4 H87A_4 0.9800 . ?
C87_4 H87B_4 0.9800 . ?
C87_4 H87C_4 0.9800 . ?
C97_4 H97A_4 0.9800 . ?
C97_4 H97B_4 0.9800 . ?
C97_4 H97C_4 0.9800 . ?
C107_4 H10A_4 0.9800 . ?
C107_4 H10B_4 0.9800 . ?
C107_4 H10C_4 0.9800 . ?
C117_4 H11A_4 0.9900 . ?
C117_4 H11B_4 0.9900 . ?
C117_4 C127_4 1.526(3) . ?
C127_4 H12A_4 0.9800 . ?
C127_4 H12B_4 0.9800 . ?
C127_4 H12C_4 0.9800 . ?
C137_4 H13A_4 0.9900 . ?
C137_4 H13B_4 0.9900 . ?
C137_4 C147_4 1.527(3) . ?
C147_4 H14A_4 0.9800 . ?
C147_4 H14B_4 0.9800 . ?
C147_4 H14C_4 0.9800 . ?
N17_6 P17_6 1.580(7) . ?
P17_6 N47_6 1.698(9) . ?
P17_6 N57_6 1.735(9) . ?
P17_6 N67_6 1.682(9) . ?
N47_6 C17_6 1.437(12) . ?
N47_6 C77_6 1.495(11) . ?
N57_6 C27_6 1.487(12) . ?
N57_6 C37_6 1.483(11) . ?
N67_6 C117_6 1.466(11) . ?
N67_6 C137_6 1.431(11) . ?
C17_6 H17A_6 0.9900 . ?
C17_6 H17B_6 0.9900 . ?
C17_6 C27_6 1.535(12) . ?
C27_6 H27A_6 0.9900 . ?
C27_6 H27B_6 0.9900 . ?
C37_6 C47_6 1.530(6) . ?
C37_6 C57_6 1.530(6) . ?
C37_6 C67_6 1.530(6) . ?
C47_6 H47A_6 0.9800 . ?
C47_6 H47B_6 0.9800 . ?
C47_6 H47C_6 0.9800 . ?
C57_6 H57A_6 0.9800 . ?
C57_6 H57B_6 0.9800 . ?
C57_6 H57C_6 0.9800 . ?
C67_6 H67A_6 0.9800 . ?
C67_6 H67B_6 0.9800 . ?
C67_6 H67C_6 0.9800 . ?
C77_6 C87_6 1.531(13) . ?
C77_6 C97_6 1.539(12) . ?
C77_6 C107_6 1.508(13) . ?
C87_6 H87A_6 0.9800 . ?
C87_6 H87B_6 0.9800 . ?
C87_6 H87C_6 0.9800 . ?
C97_6 H97A_6 0.9800 . ?
C97_6 H97B_6 0.9800 . ?
C97_6 H97C_6 0.9800 . ?
C107_6 H10A_6 0.9800 . ?
C107_6 H10B_6 0.9800 . ?
C107_6 H10C_6 0.9800 . ?
C117_6 H11A_6 0.9900 . ?
C117_6 H11B_6 0.9900 . ?
C117_6 C127_6 1.515(13) . ?
C127_6 H12A_6 0.9800 . ?
C127_6 H12B_6 0.9800 . ?
C127_6 H12C_6 0.9800 . ?
C137_6 H13A_6 0.9900 . ?
C137_6 H13B_6 0.9900 . ?
C137_6 C147_6 1.525(13) . ?
C147_6 H14A_6 0.9800 . ?
C147_6 H14B_6 0.9800 . ?
C147_6 H14C_6 0.9800 . ?
N17_7 P17_7 1.498(6) . ?
P17_7 N47_7 1.697(7) . ?
P17_7 N57_7 1.714(6) . ?
P17_7 N67_7 1.661(6) . ?
N47_7 C17_7 1.447(10) . ?
N47_7 C77_7 1.486(10) . ?
N57_7 C27_7 1.462(9) . ?
N57_7 C37_7 1.475(9) . ?
N67_7 C117_7 1.462(9) . ?
N67_7 C137_7 1.453(9) . ?
C17_7 H17A_7 0.9900 . ?
C17_7 H17B_7 0.9900 . ?
C17_7 C27_7 1.524(2) . ?
C27_7 H27A_7 0.9900 . ?
C27_7 H27B_7 0.9900 . ?
C37_7 C47_7 1.522(11) . ?
C37_7 C57_7 1.529(11) . ?
C37_7 C67_7 1.537(11) . ?
C47_7 H47A_7 0.9800 . ?
C47_7 H47B_7 0.9800 . ?
C47_7 H47C_7 0.9800 . ?
C57_7 H57A_7 0.9800 . ?
C57_7 H57B_7 0.9800 . ?
C57_7 H57C_7 0.9800 . ?
C67_7 H67A_7 0.9800 . ?
C67_7 H67B_7 0.9800 . ?
C67_7 H67C_7 0.9800 . ?
C77_7 C87_7 1.533(12) . ?
C77_7 C97_7 1.528(11) . ?
C77_7 C107_7 1.529(12) . ?
C87_7 H87A_7 0.9800 . ?
C87_7 H87B_7 0.9800 . ?
C87_7 H87C_7 0.9800 . ?
C97_7 H97A_7 0.9800 . ?
C97_7 H97B_7 0.9800 . ?
C97_7 H97C_7 0.9800 . ?
C107_7 H10A_7 0.9800 . ?
C107_7 H10B_7 0.9800 . ?
C107_7 H10C_7 0.9800 . ?
C117_7 H11A_7 0.9900 . ?
C117_7 H11B_7 0.9900 . ?
C117_7 C127_7 1.527(2) . ?
C127_7 H12A_7 0.9800 . ?
C127_7 H12B_7 0.9800 . ?
C127_7 H12C_7 0.9800 . ?
C137_7 H13A_7 0.9900 . ?
C137_7 H13B_7 0.9900 . ?
C137_7 C147_7 1.528(2) . ?
C147_7 H14A_7 0.9800 . ?
C147_7 H14B_7 0.9800 . ?
C147_7 H14C_7 0.9800 . ?
N17_8 P17_8 1.577(5) . ?
P17_8 N47_8 1.702(3) . ?
P17_8 N57_8 1.702(3) . ?
P17_8 N67_8 1.660(7) . ?
N47_8 C17_8 1.450(10) . ?
N47_8 C77_8 1.514(10) . ?
N57_8 C27_8 1.467(9) . ?
N57_8 C37_8 1.462(10) . ?
N67_8 C117_8 1.474(3) . ?
N67_8 C137_8 1.473(3) . ?
C17_8 H17A_8 0.9900 . ?
C17_8 H17B_8 0.9900 . ?
C17_8 C27_8 1.524(2) . ?
C27_8 H27A_8 0.9900 . ?
C27_8 H27B_8 0.9900 . ?
C37_8 C47_8 1.542(11) . ?
C37_8 C57_8 1.530(11) . ?
C37_8 C67_8 1.535(12) . ?
C47_8 H47A_8 0.9800 . ?
C47_8 H47B_8 0.9800 . ?
C47_8 H47C_8 0.9800 . ?
C57_8 H57A_8 0.9800 . ?
C57_8 H57B_8 0.9800 . ?
C57_8 H57C_8 0.9800 . ?
C67_8 H67A_8 0.9800 . ?
C67_8 H67B_8 0.9800 . ?
C67_8 H67C_8 0.9800 . ?
C77_8 C87_8 1.527(12) . ?
C77_8 C97_8 1.511(11) . ?
C77_8 C107_8 1.534(12) . ?
C87_8 H87A_8 0.9800 . ?
C87_8 H87B_8 0.9800 . ?
C87_8 H87C_8 0.9800 . ?
C97_8 H97A_8 0.9800 . ?
C97_8 H97B_8 0.9800 . ?
C97_8 H97C_8 0.9800 . ?
C107_8 H10A_8 0.9800 . ?
C107_8 H10B_8 0.9800 . ?
C107_8 H10C_8 0.9800 . ?
C117_8 H11A_8 0.9900 . ?
C117_8 H11B_8 0.9900 . ?
C117_8 C127_8 1.528(2) . ?
C127_8 H12A_8 0.9800 . ?
C127_8 H12B_8 0.9800 . ?
C127_8 H12C_8 0.9800 . ?
C137_8 H13A_8 0.9900 . ?
C137_8 H13B_8 0.9900 . ?
C137_8 C147_8 1.529(2) . ?
C147_8 H14A_8 0.9800 . ?
C147_8 H14B_8 0.9800 . ?
C147_8 H14C_8 0.9800 . ?
N17_9 P17_9 1.567(9) . ?
P17_9 N47_9 1.673(9) . ?
P17_9 N57_9 1.684(9) . ?
P17_9 N67_9 1.792(8) . ?
N47_9 C17_9 1.460(12) . ?
N47_9 C77_9 1.492(11) . ?
N57_9 C27_9 1.485(12) . ?
N57_9 C37_9 1.485(11) . ?
N67_9 C117_9 1.473(3) . ?
N67_9 C137_9 1.474(3) . ?
C17_9 H17A_9 0.9900 . ?
C17_9 H17B_9 0.9900 . ?
C17_9 C27_9 1.527(12) . ?
C27_9 H27A_9 0.9900 . ?
C27_9 H27B_9 0.9900 . ?
C37_9 C47_9 1.530(4) . ?
C37_9 C57_9 1.531(12) . ?
C37_9 C67_9 1.530(4) . ?
C47_9 H47A_9 0.9800 . ?
C47_9 H47B_9 0.9800 . ?
C47_9 H47C_9 0.9800 . ?
C57_9 H57A_9 0.9800 . ?
C57_9 H57B_9 0.9800 . ?
C57_9 H57C_9 0.9800 . ?
C67_9 H67A_9 0.9800 . ?
C67_9 H67B_9 0.9800 . ?
C67_9 H67C_9 0.9800 . ?
C77_9 C87_9 1.523(14) . ?
C77_9 C97_9 1.534(13) . ?
C77_9 C107_9 1.536(13) . ?
C87_9 H87A_9 0.9800 . ?
C87_9 H87B_9 0.9800 . ?
C87_9 H87C_9 0.9800 . ?
C97_9 H97A_9 0.9800 . ?
C97_9 H97B_9 0.9800 . ?
C97_9 H97C_9 0.9800 . ?
C107_9 H10A_9 0.9800 . ?
C107_9 H10B_9 0.9800 . ?
C107_9 H10C_9 0.9800 . ?
C117_9 H11A_9 0.9900 . ?
C117_9 H11B_9 0.9900 . ?
C117_9 C127_9 1.518(8) . ?
C127_9 H12A_9 0.9800 . ?
C127_9 H12B_9 0.9800 . ?
C127_9 H12C_9 0.9800 . ?
C137_9 H13A_9 0.9900 . ?
C137_9 H13B_9 0.9900 . ?
C137_9 C147_9 1.518(8) . ?
C147_9 H14A_9 0.9800 . ?
C147_9 H14B_9 0.9800 . ?
C147_9 H14C_9 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ce1 N3 114.24(19) . . ?
N2 Ce1 Li1 124.4(3) . . ?
N2 Ce1 N1 113.8(2) . . ?
N2 Ce1 N1B 113.8(2) . . ?
N2 Ce1 N17_3 114.98(18) . . ?
N2 Ce1 N17_4 114.98(18) . . ?
N3 Ce1 Li1 41.4(3) . . ?
N3 Ce1 N17_3 82.93(19) . . ?
N3 Ce1 N17_4 82.93(19) . . ?
N1 Ce1 N3 113.5(2) . . ?
N1 Ce1 Li1 121.8(3) . . ?
N1 Ce1 N17_4 113.9(2) . . ?
N1B Ce1 N3 113.5(2) . . ?
N1B Ce1 Li1 121.8(3) . . ?
N1B Ce1 N17_3 113.9(2) . . ?
N17_3 Ce1 Li1 41.6(3) . . ?
N17_4 Ce1 Li1 41.6(3) . . ?
N9 Ce2 Li2 127.7(4) . . ?
N9 Ce2 N1_2 121.0(2) . . ?
N9 Ce2 N17_8 119.8(2) . . ?
N9 Ce2 N17_9 115.8(2) . . ?
N1_1 Ce2 N9 114.7(2) . . ?
N1_1 Ce2 Li2 44.6(5) . . ?
N1_1 Ce2 N17_7 112.6(2) . . ?
N1_1 Ce2 N17_8 81.0(2) . . ?
N1_2 Ce2 Li2 31.7(5) . . ?
N17_6 Ce2 N9 112.2(2) . . ?
N17_6 Ce2 Li2 120.1(4) . . ?
N17_6 Ce2 N1_2 116.0(2) . . ?
N17_6 Ce2 N17_9 109.1(2) . . ?
N17_7 Ce2 N9 112.2(2) . . ?
N17_7 Ce2 Li2 120.1(4) . . ?
N17_7 Ce2 N17_8 113.0(2) . . ?
N17_8 Ce2 Li2 36.4(5) . . ?
N17_9 Ce2 Li2 46.1(5) . . ?
N17_9 Ce2 N1_2 77.9(3) . . ?
N2 P2 N20 113.5(2) . . ?
N2 P2 N22 124.6(3) . . ?
N2 P2 N21' 126.6(6) . . ?
N20 P2 N22 107.2(2) . . ?
N21' P2 N20 103.4(5) . . ?
P2 N2 Ce1 165.7(4) . . ?
C201 N20 P2 118.3(4) . . ?
C203 N20 P2 121.8(5) . . ?
C203 N20 C201 114.7(6) . . ?
N20 C201 H20A 108.7 . . ?
N20 C201 H20B 108.7 . . ?
N20 C201 C202 114.3(8) . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.7 . . ?
C202 C201 H20B 108.7 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20D 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N20 C203 H20F 108.8 . . ?
N20 C203 H20G 108.8 . . ?
N20 C203 C204 113.6(8) . . ?
H20F C203 H20G 107.7 . . ?
C204 C203 H20F 108.8 . . ?
C204 C203 H20G 108.8 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20I 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C21 N21 P2 129.0(8) . . ?
C23 N21 P2 117.7(6) . . ?
C23 N21 C21 112.1(9) . . ?
C22 N22 P2 118.4(8) . . ?
C24 N22 P2 110.2(6) . . ?
C24 N22 C22 112.6(9) . . ?
N21 C21 C211 106.1(14) . . ?
N21 C21 C212 109.7(13) . . ?
C212 C21 C211 109.1(16) . . ?
C213 C21 N21 111.9(12) . . ?
C213 C21 C211 109.6(15) . . ?
C213 C21 C212 110.4(16) . . ?
N22 C22 C221 112.8(14) . . ?
N22 C22 C222 108.9(12) . . ?
N22 C22 C223 108.4(12) . . ?
C222 C22 C221 108.7(15) . . ?
C222 C22 C223 111.2(13) . . ?
C223 C22 C221 106.8(16) . . ?
N21 C23 H23A 111.6 . . ?
N21 C23 H23B 111.6 . . ?
N21 C23 C24 100.9(10) . . ?
H23A C23 H23B 109.4 . . ?
C24 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
N22 C24 C23 105.4(11) . . ?
N22 C24 H24A 110.7 . . ?
N22 C24 H24B 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C21 C211 H21A 109.5 . . ?
C21 C211 H21B 109.5 . . ?
C21 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C21 C212 H21D 109.5 . . ?
C21 C212 H21E 109.5 . . ?
C21 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C21 C213 H21G 109.5 . . ?
C21 C213 H21H 109.5 . . ?
C21 C213 H21I 109.5 . . ?
H21G C213 H21H 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22B 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C22 C222 H22D 109.5 . . ?
C22 C222 H22E 109.5 . . ?
C22 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C22 C223 H22G 109.5 . . ?
C22 C223 H22H 109.5 . . ?
C22 C223 H22I 109.5 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C21' N21' P2 124.4(12) . . ?
C21' N21' C23' 123.4(14) . . ?
C23' N21' P2 111.3(10) . . ?
C22' N22' P2 124.0(10) . . ?
C24' N22' P2 108.2(10) . . ?
C24' N22' C22' 115.8(13) . . ?
N21' C21' C21A 113.3(16) . . ?
N21' C21' C21B 110.2(15) . . ?
N21' C21' C21C 109.8(15) . . ?
C21B C21' C21A 106.5(17) . . ?
C21B C21' C21C 110.7(16) . . ?
C21C C21' C21A 106.3(16) . . ?
C21' C21A H21J 109.5 . . ?
C21' C21A H21K 109.5 . . ?
C21' C21A H21L 109.5 . . ?
H21J C21A H21K 109.5 . . ?
H21J C21A H21L 109.5 . . ?
H21K C21A H21L 109.5 . . ?
C21' C21B H21M 109.5 . . ?
C21' C21B H21N 109.5 . . ?
C21' C21B H21O 109.5 . . ?
H21M C21B H21N 109.5 . . ?
H21M C21B H21O 109.5 . . ?
H21N C21B H21O 109.5 . . ?
C21' C21C H21P 109.5 . . ?
C21' C21C H21Q 109.5 . . ?
C21' C21C H21R 109.5 . . ?
H21P C21C H21Q 109.5 . . ?
H21P C21C H21R 109.5 . . ?
H21Q C21C H21R 109.5 . . ?
N22' C22' C22A 109.0(13) . . ?
N22' C22' C22B 109.6(14) . . ?
N22' C22' C22C 110.3(16) . . ?
C22B C22' C22A 106.4(16) . . ?
C22B C22' C22C 110.1(17) . . ?
C22C C22' C22A 111.3(15) . . ?
C22' C22A H22J 109.5 . . ?
C22' C22A H22K 109.5 . . ?
C22' C22A H22L 109.5 . . ?
H22J C22A H22K 109.5 . . ?
H22J C22A H22L 109.5 . . ?
H22K C22A H22L 109.5 . . ?
C22' C22B H22M 109.5 . . ?
C22' C22B H22N 109.5 . . ?
C22' C22B H22O 109.5 . . ?
H22M C22B H22N 109.5 . . ?
H22M C22B H22O 109.5 . . ?
H22N C22B H22O 109.5 . . ?
C22' C22C H22P 109.5 . . ?
C22' C22C H22Q 109.5 . . ?
C22' C22C H22R 109.5 . . ?
H22P C22C H22Q 109.5 . . ?
H22P C22C H22R 109.5 . . ?
H22Q C22C H22R 109.5 . . ?
N21' C23' H23C 109.6 . . ?
N21' C23' H23D 109.6 . . ?
N21' C23' C24' 110.3(12) . . ?
H23C C23' H23D 108.1 . . ?
C24' C23' H23C 109.6 . . ?
C24' C23' H23D 109.6 . . ?
N22' C24' C23' 106.4(13) . . ?
N22' C24' H24C 110.4 . . ?
N22' C24' H24D 110.4 . . ?
C23' C24' H24C 110.4 . . ?
C23' C24' H24D 110.4 . . ?
H24C C24' H24D 108.6 . . ?
N3 P3 N30 112.9(2) . . ?
N3 P3 N31 111.6(3) . . ?
N3 P3 N32 121.8(3) . . ?
N30 P3 N31 111.8(3) . . ?
N30 P3 N32 104.9(2) . . ?
N31 P3 N32 92.0(3) . . ?
P3 N3 Ce1 173.2(3) . . ?
P3 N3 Li1 98.5(5) . . ?
Li1 N3 Ce1 86.4(4) . . ?
C301 N30 P3 121.6(4) . . ?
C303 N30 P3 121.2(4) . . ?
C303 N30 C301 117.0(5) . . ?
N30 C301 H30A 108.5 . . ?
N30 C301 H30B 108.5 . . ?
N30 C301 C302 114.9(6) . . ?
H30A C301 H30B 107.5 . . ?
C302 C301 H30A 108.5 . . ?
C302 C301 H30B 108.5 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30D 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
P3 N31 Li1 75.3(4) . . ?
C31 N31 P3 124.2(5) . . ?
C31 N31 Li1 99.0(5) . . ?
C33 N31 P3 111.2(5) . . ?
C33 N31 C31 114.6(5) . . ?
C33 N31 Li1 128.1(6) . . ?
C32 N32 P3 124.1(4) . . ?
C34 N32 P3 111.4(4) . . ?
C34 N32 C32 119.7(4) . . ?
N31 C31 C311 110.3(6) . . ?
N31 C31 C312 109.0(7) . . ?
N31 C31 C313 113.3(7) . . ?
C312 C31 C311 106.0(7) . . ?
C313 C31 C311 109.0(8) . . ?
C313 C31 C312 108.9(7) . . ?
N32 C32 C321 113.0(6) . . ?
N32 C32 C322 107.9(6) . . ?
N32 C32 C323 108.7(7) . . ?
C321 C32 C322 108.2(7) . . ?
C323 C32 C321 109.0(7) . . ?
C323 C32 C322 110.1(10) . . ?
N31 C33 H33A 110.9 . . ?
N31 C33 H33B 110.9 . . ?
N31 C33 C34 104.5(5) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
N32 C34 C33 107.1(5) . . ?
N32 C34 H34A 110.3 . . ?
N32 C34 H34B 110.3 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C31 C311 H31A 109.5 . . ?
C31 C311 H31B 109.5 . . ?
C31 C311 H31C 109.5 . . ?
H31A C311 H31B 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C31 C312 H31D 109.5 . . ?
C31 C312 H31E 109.5 . . ?
C31 C312 H31F 109.5 . . ?
H31D C312 H31E 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C31 C313 H31G 109.5 . . ?
C31 C313 H31H 109.5 . . ?
C31 C313 H31I 109.5 . . ?
H31G C313 H31H 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32B 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C32 C322 H32D 109.5 . . ?
C32 C322 H32E 109.5 . . ?
C32 C322 H32F 109.5 . . ?
H32D C322 H32E 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C32 C323 H32G 109.5 . . ?
C32 C323 H32H 109.5 . . ?
C32 C323 H32I 109.5 . . ?
H32G C323 H32H 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
N9 P5 N50 113.4(3) . . ?
N9 P5 N51 120.9(3) . . ?
N9 P5 N52 119.8(3) . . ?
N50 P5 N51 103.9(3) . . ?
N50 P5 N52 104.6(3) . . ?
N52 P5 N51 90.9(3) . . ?
P5 N9 Ce2 172.2(4) . . ?
C501 N50 P5 121.9(5) . . ?
C501 N50 C503 116.7(6) . . ?
C503 N50 P5 121.3(4) . . ?
C51 N51 P5 121.7(4) . . ?
C53 N51 P5 109.2(4) . . ?
C53 N51 C51 114.3(5) . . ?
C52 N52 P5 125.9(4) . . ?
C54 N52 P5 114.6(4) . . ?
C54 N52 C52 118.9(5) . . ?
N51 C51 C511 108.2(4) . . ?
N51 C51 C512 108.0(5) . . ?
N51 C51 C513 111.6(4) . . ?
C511 C51 C512 108.7(4) . . ?
C511 C51 C513 109.5(5) . . ?
C512 C51 C513 110.9(6) . . ?
N52 C52 C521 111.5(4) . . ?
N52 C52 C522 109.4(4) . . ?
N52 C52 C523 109.4(4) . . ?
C522 C52 C521 108.4(5) . . ?
C523 C52 C521 108.2(6) . . ?
C523 C52 C522 109.9(6) . . ?
N51 C53 H53A 110.9 . . ?
N51 C53 H53B 110.9 . . ?
N51 C53 C54 104.3(6) . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
N52 C54 C53 106.7(6) . . ?
N52 C54 H54A 110.4 . . ?
N52 C54 H54B 110.4 . . ?
C53 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
N50 C501 H50A 108.7 . . ?
N50 C501 H50B 108.7 . . ?
N50 C501 C502 114.1(6) . . ?
H50A C501 H50B 107.6 . . ?
C502 C501 H50A 108.7 . . ?
C502 C501 H50B 108.7 . . ?
C501 C502 H50C 109.5 . . ?
C501 C502 H50D 109.5 . . ?
C501 C502 H50E 109.5 . . ?
H50C C502 H50D 109.5 . . ?
H50C C502 H50E 109.5 . . ?
H50D C502 H50E 109.5 . . ?
N50 C503 H50F 108.6 . . ?
N50 C503 H50G 108.6 . . ?
N50 C503 C504 114.8(7) . . ?
H50F C503 H50G 107.5 . . ?
C504 C503 H50F 108.6 . . ?
C504 C503 H50G 108.6 . . ?
C503 C504 H50H 109.5 . . ?
C503 C504 H50I 109.5 . . ?
C503 C504 H50J 109.5 . . ?
H50H C504 H50I 109.5 . . ?
H50H C504 H50J 109.5 . . ?
H50I C504 H50J 109.5 . . ?
C51 C511 H51A 109.5 . . ?
C51 C511 H51B 109.5 . . ?
C51 C511 H51C 109.5 . . ?
H51A C511 H51B 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C51 C512 H51D 109.5 . . ?
C51 C512 H51E 109.5 . . ?
C51 C512 H51F 109.5 . . ?
H51D C512 H51E 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C51 C513 H51G 109.5 . . ?
C51 C513 H51H 109.5 . . ?
C51 C513 H51I 109.5 . . ?
H51G C513 H51H 109.5 . . ?
H51G C513 H51I 109.5 . . ?
H51H C513 H51I 109.5 . . ?
C52 C521 H52A 109.5 . . ?
C52 C521 H52B 109.5 . . ?
C52 C521 H52C 109.5 . . ?
H52A C521 H52B 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C52 C522 H52D 109.5 . . ?
C52 C522 H52E 109.5 . . ?
C52 C522 H52F 109.5 . . ?
H52D C522 H52E 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C52 C523 H52G 109.5 . . ?
C52 C523 H52H 109.5 . . ?
C52 C523 H52I 109.5 . . ?
H52G C523 H52H 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
N3 Li1 N31 71.4(5) . . ?
N3 Li1 N17_3 104.6(5) . . ?
N3 Li1 N47_3 171.3(7) . . ?
N3 Li1 N17_4 104.6(5) . . ?
N3 Li1 P17_4 138.0(6) . . ?
N31 Li1 N47_3 117.3(5) . . ?
N31 Li1 P17_4 149.3(6) . . ?
N17_3 Li1 N31 164.6(7) . . ?
N17_3 Li1 N47_3 66.7(5) . . ?
N17_4 Li1 N31 164.6(7) . . ?
N17_4 Li1 P17_4 33.6(3) . . ?
N1_1 Li2 N3_1 72.1(7) . . ?
N1_2 Li2 P1_2 32.1(6) . . ?
N1_2 Li2 N17_9 109.0(10) . . ?
N17_8 Li2 N1_1 104.1(8) . . ?
N17_8 Li2 N3_1 170.1(10) . . ?
N17_9 Li2 P1_2 141.0(9) . . ?
P1 N1 Ce1 166.8(4) . . ?
N1 P1 N4 117.4(5) . . ?
N1 P1 N5 117.5(5) . . ?
N1 P1 N6 114.9(4) . . ?
N4 P1 N5 92.2(3) . . ?
N6 P1 N4 108.5(3) . . ?
N6 P1 N5 103.5(4) . . ?
C1 N4 P1 112.1(4) . . ?
C1 N4 C7 115.9(5) . . ?
C7 N4 P1 126.5(4) . . ?
C2 N5 P1 113.7(4) . . ?
C2 N5 C3 120.4(6) . . ?
C3 N5 P1 125.1(5) . . ?
C11 N6 P1 117.2(5) . . ?
C13 N6 P1 121.3(5) . . ?
C13 N6 C11 121.0(6) . . ?
N4 C1 H1A 110.4 . . ?
N4 C1 H1B 110.4 . . ?
N4 C1 C2 106.6(5) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
N5 C2 C1 107.3(5) . . ?
N5 C2 H2A 110.2 . . ?
N5 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N5 C3 C4 109.4(7) . . ?
N5 C3 C5 111.6(7) . . ?
N5 C3 C6 110.8(7) . . ?
C5 C3 C4 107.2(8) . . ?
C6 C3 C4 110.1(8) . . ?
C6 C3 C5 107.6(8) . . ?
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 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 111.4(6) . . ?
N4 C7 C9 110.1(6) . . ?
N4 C7 C10 109.2(7) . . ?
C8 C7 C9 108.8(8) . . ?
C8 C7 C10 108.8(7) . . ?
C10 C7 C9 108.4(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
N6 C11 H11A 108.7 . . ?
N6 C11 H11B 108.7 . . ?
N6 C11 C12 114.3(7) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
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 . . ?
N6 C13 H13A 108.6 . . ?
N6 C13 H13B 108.6 . . ?
N6 C13 C14 114.6(7) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
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 . . ?
P1B N1B Ce1 170.6(5) . . ?
N1B P1B N4B 122.7(6) . . ?
N1B P1B N5B 122.0(6) . . ?
N1B P1B N6B 109.5(6) . . ?
N5B P1B N4B 90.9(4) . . ?
N6B P1B N4B 102.9(6) . . ?
N6B P1B N5B 106.0(6) . . ?
C1B N4B P1B 106.0(6) . . ?
C1B N4B C7B 114.2(8) . . ?
C7B N4B P1B 117.9(7) . . ?
C2B N5B P1B 113.9(6) . . ?
C2B N5B C3B 117.3(7) . . ?
C3B N5B P1B 128.8(7) . . ?
C11B N6B P1B 122.4(8) . . ?
C13B N6B P1B 120.5(8) . . ?
C13B N6B C11B 117.1(9) . . ?
N4B C1B H1BA 111.3 . . ?
N4B C1B H1BB 111.3 . . ?
N4B C1B C2B 102.3(7) . . ?
H1BA C1B H1BB 109.2 . . ?
C2B C1B H1BA 111.3 . . ?
C2B C1B H1BB 111.3 . . ?
N5B C2B C1B 104.9(7) . . ?
N5B C2B H2BA 110.8 . . ?
N5B C2B H2BB 110.8 . . ?
C1B C2B H2BA 110.8 . . ?
C1B C2B H2BB 110.8 . . ?
H2BA C2B H2BB 108.8 . . ?
N5B C3B C4B 110.4(9) . . ?
N5B C3B C5B 112.4(9) . . ?
N5B C3B C6B 109.2(9) . . ?
C4B C3B C6B 107.8(10) . . ?
C5B C3B C4B 109.2(10) . . ?
C5B C3B C6B 107.7(10) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N4B C7B C8B 110.6(8) . . ?
N4B C7B C9B 108.8(9) . . ?
N4B C7B C10B 109.5(9) . . ?
C8B C7B C10B 108.0(9) . . ?
C9B C7B C8B 111.0(9) . . ?
C9B C7B C10B 109.0(9) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N6B C11B H11C 109.3 . . ?
N6B C11B H11D 109.3 . . ?
N6B C11B C12B 111.4(11) . . ?
H11C C11B H11D 108.0 . . ?
C12B C11B H11C 109.3 . . ?
C12B C11B H11D 109.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N6B C13B H13C 108.7 . . ?
N6B C13B H13D 108.7 . . ?
N6B C13B C14B 114.4(11) . . ?
H13C C13B H13D 107.6 . . ?
C14B C13B H13C 108.7 . . ?
C14B C13B H13D 108.7 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N30 C303 H30H 108.6 . . ?
N30 C303 H30I 108.6 . . ?
N30 C303 H30F 107.7 . . ?
N30 C303 H30G 107.7 . . ?
N30 C303 C304 114.7(9) . . ?
N30 C303 C30D 118.4(8) . . ?
H30H C303 H30I 107.6 . . ?
H30F C303 H30G 107.1 . . ?
C304 C303 H30H 108.6 . . ?
C304 C303 H30I 108.6 . . ?
C30D C303 H30F 107.7 . . ?
C30D C303 H30G 107.7 . . ?
C303 C304 H30J 109.5 . . ?
C303 C304 H30K 109.5 . . ?
C303 C304 H30L 109.5 . . ?
H30J C304 H30K 109.5 . . ?
H30J C304 H30L 109.5 . . ?
H30K C304 H30L 109.5 . . ?
C303 C30D H30M 109.5 . . ?
C303 C30D H30N 109.5 . . ?
C303 C30D H30O 109.5 . . ?
H30M C30D H30N 109.5 . . ?
H30M C30D H30O 109.5 . . ?
H30N C30D H30O 109.5 . . ?
C91 O1 C93 111.0(7) . . ?
O1 C91 H91A 109.8 . . ?
O1 C91 H91B 109.8 . . ?
O1 C91 C92 109.2(7) . . ?
H91A C91 H91B 108.3 . . ?
C92 C91 H91A 109.8 . . ?
C92 C91 H91B 109.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O1 C93 H93C 109.5 . . ?
O1 C93 H93D 109.5 . . ?
O1 C93 H93A 109.7 . . ?
O1 C93 H93B 109.7 . . ?
O1 C93 C94' 110.8(11) . . ?
O1 C93 C94 109.6(13) . . ?
H93C C93 H93D 108.1 . . ?
H93A C93 H93B 108.2 . . ?
C94' C93 H93C 109.5 . . ?
C94' C93 H93D 109.5 . . ?
C94 C93 H93A 109.7 . . ?
C94 C93 H93B 109.7 . . ?
C93 C94' H94A 109.5 . . ?
C93 C94' H94B 109.5 . . ?
C93 C94' H94C 109.5 . . ?
H94A C94' H94B 109.5 . . ?
H94A C94' H94C 109.5 . . ?
H94B C94' H94C 109.5 . . ?
C93 C94 H94D 109.5 . . ?
C93 C94 H94E 109.5 . . ?
C93 C94 H94F 109.5 . . ?
H94D C94 H94E 109.5 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
Li2 N1_1 Ce2 85.6(6) . . ?
P1_1 N1_1 Ce2 179.5(4) . . ?
P1_1 N1_1 Li2 94.7(7) . . ?
N1_1 P1_1 N2_1 121.0(4) . . ?
N1_1 P1_1 N3_1 114.8(4) . . ?
N1_1 P1_1 N4_1 114.5(4) . . ?
N2_1 P1_1 N3_1 92.2(4) . . ?
N4_1 P1_1 N2_1 104.0(4) . . ?
N4_1 P1_1 N3_1 107.5(4) . . ?
C1_1 N2_1 P1_1 111.1(5) . . ?
C1_1 N2_1 C7_1 116.5(6) . . ?
C7_1 N2_1 P1_1 125.6(6) . . ?
P1_1 N3_1 Li2 76.4(5) . . ?
C2_1 N3_1 Li2 120.8(8) . . ?
C2_1 N3_1 P1_1 112.8(5) . . ?
C3_1 N3_1 Li2 96.0(7) . . ?
C3_1 N3_1 P1_1 128.8(6) . . ?
C3_1 N3_1 C2_1 114.1(6) . . ?
C11_1 N4_1 P1_1 123.7(7) . . ?
C13_1 N4_1 P1_1 118.8(7) . . ?
C13_1 N4_1 C11_1 117.3(8) . . ?
N2_1 C1_1 H1A_1 110.7 . . ?
N2_1 C1_1 H1B_1 110.7 . . ?
N2_1 C1_1 C2_1 105.3(7) . . ?
H1A_1 C1_1 H1B_1 108.8 . . ?
C2_1 C1_1 H1A_1 110.7 . . ?
C2_1 C1_1 H1B_1 110.7 . . ?
N3_1 C2_1 C1_1 104.6(6) . . ?
N3_1 C2_1 H2A_1 110.8 . . ?
N3_1 C2_1 H2B_1 110.8 . . ?
C1_1 C2_1 H2A_1 110.8 . . ?
C1_1 C2_1 H2B_1 110.8 . . ?
H2A_1 C2_1 H2B_1 108.9 . . ?
N3_1 C3_1 C4_1 110.6(9) . . ?
N3_1 C3_1 C5_1 112.1(8) . . ?
N3_1 C3_1 C6_1 110.4(8) . . ?
C4_1 C3_1 C6_1 106.3(9) . . ?
C5_1 C3_1 C4_1 107.6(9) . . ?
C5_1 C3_1 C6_1 109.6(9) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C3_1 C5_1 H5A_1 109.5 . . ?
C3_1 C5_1 H5B_1 109.5 . . ?
C3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6B_1 109.5 . . ?
C3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 C8_1 110.2(9) . . ?
N2_1 C7_1 C9_1 111.1(10) . . ?
N2_1 C7_1 C10_1 109.9(8) . . ?
C8_1 C7_1 C10_1 109.7(10) . . ?
C9_1 C7_1 C8_1 109.1(9) . . ?
C9_1 C7_1 C10_1 106.9(10) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
N4_1 C11_1 H11A_1 108.9 . . ?
N4_1 C11_1 H11B_1 108.9 . . ?
N4_1 C11_1 C12_1 113.3(9) . . ?
H11A_1 C11_1 H11B_1 107.7 . . ?
C12_1 C11_1 H11A_1 108.9 . . ?
C12_1 C11_1 H11B_1 108.9 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
N4_1 C13_1 H13A_1 108.9 . . ?
N4_1 C13_1 H13B_1 108.9 . . ?
N4_1 C13_1 C14_1 113.6(9) . . ?
H13A_1 C13_1 H13B_1 107.7 . . ?
C14_1 C13_1 H13A_1 108.9 . . ?
C14_1 C13_1 H13B_1 108.9 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
Li2 N1_2 Ce2 90.3(7) . . ?
P1_2 N1_2 Ce2 154.2(6) . . ?
P1_2 N1_2 Li2 115.5(10) . . ?
N1_2 P1_2 N2_2 121.3(6) . . ?
N1_2 P1_2 N3_2 118.4(6) . . ?
N1_2 P1_2 N4_2 109.5(5) . . ?
N2_2 P1_2 N3_2 93.0(5) . . ?
N2_2 P1_2 N4_2 106.5(6) . . ?
N3_2 P1_2 N4_2 106.3(6) . . ?
C1_2 N2_2 P1_2 113.7(7) . . ?
C1_2 N2_2 C7_2 117.9(8) . . ?
C7_2 N2_2 P1_2 127.7(8) . . ?
C2_2 N3_2 P1_2 109.4(7) . . ?
C3_2 N3_2 P1_2 125.4(8) . . ?
C3_2 N3_2 C2_2 115.9(9) . . ?
C11_2 N4_2 P1_2 119.9(8) . . ?
C11_2 N4_2 C13_2 119.4(9) . . ?
C13_2 N4_2 P1_2 118.3(8) . . ?
N2_2 C1_2 H1A_2 110.2 . . ?
N2_2 C1_2 H1B_2 110.2 . . ?
N2_2 C1_2 C2_2 107.5(9) . . ?
H1A_2 C1_2 H1B_2 108.5 . . ?
C2_2 C1_2 H1A_2 110.2 . . ?
C2_2 C1_2 H1B_2 110.2 . . ?
N3_2 C2_2 C1_2 104.3(9) . . ?
N3_2 C2_2 H2A_2 110.9 . . ?
N3_2 C2_2 H2B_2 110.9 . . ?
C1_2 C2_2 H2A_2 110.9 . . ?
C1_2 C2_2 H2B_2 110.9 . . ?
H2A_2 C2_2 H2B_2 108.9 . . ?
N3_2 C3_2 C4_2 112.9(10) . . ?
N3_2 C3_2 C5_2 109.9(10) . . ?
N3_2 C3_2 C6_2 109.7(10) . . ?
C4_2 C3_2 C5_2 108.6(10) . . ?
C4_2 C3_2 C6_2 108.2(10) . . ?
C5_2 C3_2 C6_2 107.3(10) . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C3_2 C5_2 H5A_2 109.5 . . ?
C3_2 C5_2 H5B_2 109.5 . . ?
C3_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6B_2 109.5 . . ?
C3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N2_2 C7_2 C8_2 111.7(11) . . ?
N2_2 C7_2 C9_2 107.5(10) . . ?
N2_2 C7_2 C10_2 111.8(10) . . ?
C8_2 C7_2 C9_2 108.4(10) . . ?
C10_2 C7_2 C8_2 108.0(11) . . ?
C10_2 C7_2 C9_2 109.4(11) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
N4_2 C11_2 H11A_2 108.6 . . ?
N4_2 C11_2 H11B_2 108.6 . . ?
N4_2 C11_2 C12_2 114.8(12) . . ?
H11A_2 C11_2 H11B_2 107.5 . . ?
C12_2 C11_2 H11A_2 108.6 . . ?
C12_2 C11_2 H11B_2 108.6 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
N4_2 C13_2 H13A_2 108.8 . . ?
N4_2 C13_2 H13B_2 108.8 . . ?
N4_2 C13_2 C14_2 113.8(11) . . ?
H13A_2 C13_2 H13B_2 107.7 . . ?
C14_2 C13_2 H13A_2 108.8 . . ?
C14_2 C13_2 H13B_2 108.8 . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
Li1 N17_3 Ce1 86.0(4) . . ?
P17_3 N17_3 Ce1 163.2(4) . . ?
P17_3 N17_3 Li1 105.9(5) . . ?
N17_3 P17_3 N47_3 106.1(5) . . ?
N17_3 P17_3 N57_3 128.7(5) . . ?
N17_3 P17_3 N67_3 111.0(5) . . ?
N57_3 P17_3 N47_3 92.7(4) . . ?
N67_3 P17_3 N47_3 110.7(5) . . ?
N67_3 P17_3 N57_3 105.6(6) . . ?
P17_3 N47_3 Li1 78.3(5) . . ?
C17_3 N47_3 Li1 131.0(8) . . ?
C17_3 N47_3 P17_3 110.5(6) . . ?
C17_3 N47_3 C77_3 113.4(7) . . ?
C77_3 N47_3 Li1 96.1(7) . . ?
C77_3 N47_3 P17_3 124.9(7) . . ?
C27_3 N57_3 P17_3 111.5(6) . . ?
C27_3 N57_3 C37_3 115.2(7) . . ?
C37_3 N57_3 P17_3 123.8(6) . . ?
C117_3 N67_3 P17_3 126.5(7) . . ?
C117_3 N67_3 C137_3 108.5(8) . . ?
C137_3 N67_3 P17_3 120.1(7) . . ?
N47_3 C17_3 H17A_3 110.7 . . ?
N47_3 C17_3 H17B_3 110.7 . . ?
N47_3 C17_3 C27_3 105.1(7) . . ?
H17A_3 C17_3 H17B_3 108.8 . . ?
C27_3 C17_3 H17A_3 110.7 . . ?
C27_3 C17_3 H17B_3 110.7 . . ?
N57_3 C27_3 C17_3 104.1(7) . . ?
N57_3 C27_3 H27A_3 110.9 . . ?
N57_3 C27_3 H27B_3 110.9 . . ?
C17_3 C27_3 H27A_3 110.9 . . ?
C17_3 C27_3 H27B_3 110.9 . . ?
H27A_3 C27_3 H27B_3 109.0 . . ?
N57_3 C37_3 C47_3 111.0(8) . . ?
N57_3 C37_3 C57_3 109.9(7) . . ?
N57_3 C37_3 C67_3 108.6(8) . . ?
C47_3 C37_3 C67_3 110.9(9) . . ?
C57_3 C37_3 C47_3 108.4(8) . . ?
C57_3 C37_3 C67_3 108.1(8) . . ?
C37_3 C47_3 H47A_3 109.5 . . ?
C37_3 C47_3 H47B_3 109.5 . . ?
C37_3 C47_3 H47C_3 109.5 . . ?
H47A_3 C47_3 H47B_3 109.5 . . ?
H47A_3 C47_3 H47C_3 109.5 . . ?
H47B_3 C47_3 H47C_3 109.5 . . ?
C37_3 C57_3 H57A_3 109.5 . . ?
C37_3 C57_3 H57B_3 109.5 . . ?
C37_3 C57_3 H57C_3 109.5 . . ?
H57A_3 C57_3 H57B_3 109.5 . . ?
H57A_3 C57_3 H57C_3 109.5 . . ?
H57B_3 C57_3 H57C_3 109.5 . . ?
C37_3 C67_3 H67A_3 109.5 . . ?
C37_3 C67_3 H67B_3 109.5 . . ?
C37_3 C67_3 H67C_3 109.5 . . ?
H67A_3 C67_3 H67B_3 109.5 . . ?
H67A_3 C67_3 H67C_3 109.5 . . ?
H67B_3 C67_3 H67C_3 109.5 . . ?
N47_3 C77_3 C87_3 110.1(9) . . ?
N47_3 C77_3 C97_3 111.7(9) . . ?
N47_3 C77_3 C107_3 111.0(9) . . ?
C97_3 C77_3 C87_3 107.9(9) . . ?
C107_3 C77_3 C87_3 107.5(9) . . ?
C107_3 C77_3 C97_3 108.6(9) . . ?
C77_3 C87_3 H87A_3 109.5 . . ?
C77_3 C87_3 H87B_3 109.5 . . ?
C77_3 C87_3 H87C_3 109.5 . . ?
H87A_3 C87_3 H87B_3 109.5 . . ?
H87A_3 C87_3 H87C_3 109.5 . . ?
H87B_3 C87_3 H87C_3 109.5 . . ?
C77_3 C97_3 H97A_3 109.5 . . ?
C77_3 C97_3 H97B_3 109.5 . . ?
C77_3 C97_3 H97C_3 109.5 . . ?
H97A_3 C97_3 H97B_3 109.5 . . ?
H97A_3 C97_3 H97C_3 109.5 . . ?
H97B_3 C97_3 H97C_3 109.5 . . ?
Li1 C107_3 H10A_3 39.1 . . ?
Li1 C107_3 H10B_3 148.0 . . ?
Li1 C107_3 H10C_3 84.1 . . ?
C77_3 C107_3 Li1 91.8(8) . . ?
C77_3 C107_3 H10A_3 109.5 . . ?
C77_3 C107_3 H10B_3 109.5 . . ?
C77_3 C107_3 H10C_3 109.5 . . ?
H10A_3 C107_3 H10B_3 109.5 . . ?
H10A_3 C107_3 H10C_3 109.5 . . ?
H10B_3 C107_3 H10C_3 109.5 . . ?
N67_3 C117_3 H11A_3 110.1 . . ?
N67_3 C117_3 H11B_3 110.1 . . ?
N67_3 C117_3 C127_3 108.0(8) . . ?
H11A_3 C117_3 H11B_3 108.4 . . ?
C127_3 C117_3 H11A_3 110.1 . . ?
C127_3 C117_3 H11B_3 110.1 . . ?
C117_3 C127_3 H12A_3 109.5 . . ?
C117_3 C127_3 H12B_3 109.5 . . ?
C117_3 C127_3 H12C_3 109.5 . . ?
H12A_3 C127_3 H12B_3 109.5 . . ?
H12A_3 C127_3 H12C_3 109.5 . . ?
H12B_3 C127_3 H12C_3 109.5 . . ?
N67_3 C137_3 H13A_3 108.9 . . ?
N67_3 C137_3 H13B_3 108.9 . . ?
N67_3 C137_3 C147_3 113.4(10) . . ?
H13A_3 C137_3 H13B_3 107.7 . . ?
C147_3 C137_3 H13A_3 108.9 . . ?
C147_3 C137_3 H13B_3 108.9 . . ?
C137_3 C147_3 H14A_3 109.5 . . ?
C137_3 C147_3 H14B_3 109.5 . . ?
C137_3 C147_3 H14C_3 109.5 . . ?
H14A_3 C147_3 H14B_3 109.5 . . ?
H14A_3 C147_3 H14C_3 109.5 . . ?
H14B_3 C147_3 H14C_3 109.5 . . ?
Li1 N17_4 Ce1 86.0(4) . . ?
P17_4 N17_4 Ce1 173.8(3) . . ?
P17_4 N17_4 Li1 98.3(5) . . ?
N17_4 P17_4 N47_4 120.7(4) . . ?
N17_4 P17_4 N57_4 113.0(4) . . ?
N17_4 P17_4 N67_4 115.4(3) . . ?
N47_4 P17_4 N57_4 92.6(3) . . ?
N67_4 P17_4 N47_4 108.5(3) . . ?
N67_4 P17_4 N57_4 103.1(3) . . ?
P17_4 N47_4 Li1 70.4(4) . . ?
C17_4 N47_4 Li1 126.2(6) . . ?
C17_4 N47_4 P17_4 113.2(4) . . ?
C17_4 N47_4 C77_4 115.6(5) . . ?
C77_4 N47_4 Li1 96.6(6) . . ?
C77_4 N47_4 P17_4 126.4(4) . . ?
C27_4 N57_4 P17_4 112.9(4) . . ?
C27_4 N57_4 C37_4 119.9(6) . . ?
C37_4 N57_4 P17_4 124.8(6) . . ?
C117_4 N67_4 P17_4 116.3(5) . . ?
C137_4 N67_4 P17_4 120.6(5) . . ?
C137_4 N67_4 C117_4 120.4(6) . . ?
N47_4 C17_4 H17A_4 110.3 . . ?
N47_4 C17_4 H17B_4 110.3 . . ?
N47_4 C17_4 C27_4 106.9(5) . . ?
H17A_4 C17_4 H17B_4 108.6 . . ?
C27_4 C17_4 H17A_4 110.3 . . ?
C27_4 C17_4 H17B_4 110.3 . . ?
N57_4 C27_4 C17_4 106.4(6) . . ?
N57_4 C27_4 H27A_4 110.4 . . ?
N57_4 C27_4 H27B_4 110.4 . . ?
C17_4 C27_4 H27A_4 110.4 . . ?
C17_4 C27_4 H27B_4 110.4 . . ?
H27A_4 C27_4 H27B_4 108.6 . . ?
N57_4 C37_4 C47_4 109.3(7) . . ?
N57_4 C37_4 C57_4 111.5(7) . . ?
N57_4 C37_4 C67_4 110.9(7) . . ?
C57_4 C37_4 C47_4 107.2(8) . . ?
C67_4 C37_4 C47_4 110.2(8) . . ?
C67_4 C37_4 C57_4 107.7(8) . . ?
C37_4 C47_4 H47A_4 109.5 . . ?
C37_4 C47_4 H47B_4 109.5 . . ?
C37_4 C47_4 H47C_4 109.5 . . ?
H47A_4 C47_4 H47B_4 109.5 . . ?
H47A_4 C47_4 H47C_4 109.5 . . ?
H47B_4 C47_4 H47C_4 109.5 . . ?
C37_4 C57_4 H57A_4 109.5 . . ?
C37_4 C57_4 H57B_4 109.5 . . ?
C37_4 C57_4 H57C_4 109.5 . . ?
H57A_4 C57_4 H57B_4 109.5 . . ?
H57A_4 C57_4 H57C_4 109.5 . . ?
H57B_4 C57_4 H57C_4 109.5 . . ?
C37_4 C67_4 H67A_4 109.5 . . ?
C37_4 C67_4 H67B_4 109.5 . . ?
C37_4 C67_4 H67C_4 109.5 . . ?
H67A_4 C67_4 H67B_4 109.5 . . ?
H67A_4 C67_4 H67C_4 109.5 . . ?
H67B_4 C67_4 H67C_4 109.5 . . ?
N47_4 C77_4 C87_4 111.3(7) . . ?
N47_4 C77_4 C97_4 110.0(6) . . ?
N47_4 C77_4 C107_4 109.1(7) . . ?
C87_4 C77_4 C97_4 108.9(8) . . ?
C87_4 C77_4 C107_4 109.0(7) . . ?
C107_4 C77_4 C97_4 108.6(7) . . ?
C77_4 C87_4 H87A_4 109.5 . . ?
C77_4 C87_4 H87B_4 109.5 . . ?
C77_4 C87_4 H87C_4 109.5 . . ?
H87A_4 C87_4 H87B_4 109.5 . . ?
H87A_4 C87_4 H87C_4 109.5 . . ?
H87B_4 C87_4 H87C_4 109.5 . . ?
C77_4 C97_4 H97A_4 109.5 . . ?
C77_4 C97_4 H97B_4 109.5 . . ?
C77_4 C97_4 H97C_4 109.5 . . ?
H97A_4 C97_4 H97B_4 109.5 . . ?
H97A_4 C97_4 H97C_4 109.5 . . ?
H97B_4 C97_4 H97C_4 109.5 . . ?
C77_4 C107_4 H10A_4 109.5 . . ?
C77_4 C107_4 H10B_4 109.5 . . ?
C77_4 C107_4 H10C_4 109.5 . . ?
H10A_4 C107_4 H10B_4 109.5 . . ?
H10A_4 C107_4 H10C_4 109.5 . . ?
H10B_4 C107_4 H10C_4 109.5 . . ?
N67_4 C117_4 H11A_4 108.7 . . ?
N67_4 C117_4 H11B_4 108.7 . . ?
N67_4 C117_4 C127_4 114.1(7) . . ?
H11A_4 C117_4 H11B_4 107.6 . . ?
C127_4 C117_4 H11A_4 108.7 . . ?
C127_4 C117_4 H11B_4 108.7 . . ?
C117_4 C127_4 H12A_4 109.5 . . ?
C117_4 C127_4 H12B_4 109.5 . . ?
C117_4 C127_4 H12C_4 109.5 . . ?
H12A_4 C127_4 H12B_4 109.5 . . ?
H12A_4 C127_4 H12C_4 109.5 . . ?
H12B_4 C127_4 H12C_4 109.5 . . ?
N67_4 C137_4 H13A_4 108.6 . . ?
N67_4 C137_4 H13B_4 108.6 . . ?
N67_4 C137_4 C147_4 114.5(6) . . ?
H13A_4 C137_4 H13B_4 107.6 . . ?
C147_4 C137_4 H13A_4 108.6 . . ?
C147_4 C137_4 H13B_4 108.6 . . ?
C137_4 C147_4 H14A_4 109.5 . . ?
C137_4 C147_4 H14B_4 109.5 . . ?
C137_4 C147_4 H14C_4 109.5 . . ?
H14A_4 C147_4 H14B_4 109.5 . . ?
H14A_4 C147_4 H14C_4 109.5 . . ?
H14B_4 C147_4 H14C_4 109.5 . . ?
P17_6 N17_6 Ce2 160.2(4) . . ?
N17_6 P17_6 N47_6 125.6(6) . . ?
N17_6 P17_6 N57_6 120.8(5) . . ?
N17_6 P17_6 N67_6 108.5(5) . . ?
N47_6 P17_6 N57_6 90.8(5) . . ?
N67_6 P17_6 N47_6 104.2(6) . . ?
N67_6 P17_6 N57_6 103.9(6) . . ?
C17_6 N47_6 P17_6 114.4(6) . . ?
C17_6 N47_6 C77_6 118.2(8) . . ?
C77_6 N47_6 P17_6 125.7(8) . . ?
C27_6 N57_6 P17_6 108.6(7) . . ?
C37_6 N57_6 P17_6 122.7(7) . . ?
C37_6 N57_6 C27_6 114.7(8) . . ?
C117_6 N67_6 P17_6 119.5(9) . . ?
C137_6 N67_6 P17_6 120.7(9) . . ?
C137_6 N67_6 C117_6 119.1(10) . . ?
N47_6 C17_6 H17A_6 110.3 . . ?
N47_6 C17_6 H17B_6 110.3 . . ?
N47_6 C17_6 C27_6 107.2(8) . . ?
H17A_6 C17_6 H17B_6 108.5 . . ?
C27_6 C17_6 H17A_6 110.3 . . ?
C27_6 C17_6 H17B_6 110.3 . . ?
N57_6 C27_6 C17_6 103.1(8) . . ?
N57_6 C27_6 H27A_6 111.1 . . ?
N57_6 C27_6 H27B_6 111.1 . . ?
C17_6 C27_6 H27A_6 111.1 . . ?
C17_6 C27_6 H27B_6 111.1 . . ?
H27A_6 C27_6 H27B_6 109.1 . . ?
N57_6 C37_6 C47_6 111.1(8) . . ?
N57_6 C37_6 C57_6 109.6(8) . . ?
N57_6 C37_6 C67_6 110.1(8) . . ?
C57_6 C37_6 C47_6 107.8(9) . . ?
C67_6 C37_6 C47_6 109.1(9) . . ?
C67_6 C37_6 C57_6 109.1(9) . . ?
C37_6 C47_6 H47A_6 109.5 . . ?
C37_6 C47_6 H47B_6 109.5 . . ?
C37_6 C47_6 H47C_6 109.5 . . ?
H47A_6 C47_6 H47B_6 109.5 . . ?
H47A_6 C47_6 H47C_6 109.5 . . ?
H47B_6 C47_6 H47C_6 109.5 . . ?
C37_6 C57_6 H57A_6 109.5 . . ?
C37_6 C57_6 H57B_6 109.5 . . ?
C37_6 C57_6 H57C_6 109.5 . . ?
H57A_6 C57_6 H57B_6 109.5 . . ?
H57A_6 C57_6 H57C_6 109.5 . . ?
H57B_6 C57_6 H57C_6 109.5 . . ?
C37_6 C67_6 H67A_6 109.5 . . ?
C37_6 C67_6 H67B_6 109.5 . . ?
C37_6 C67_6 H67C_6 109.5 . . ?
H67A_6 C67_6 H67B_6 109.5 . . ?
H67A_6 C67_6 H67C_6 109.5 . . ?
H67B_6 C67_6 H67C_6 109.5 . . ?
N47_6 C77_6 C87_6 109.2(10) . . ?
N47_6 C77_6 C97_6 108.7(10) . . ?
N47_6 C77_6 C107_6 110.7(9) . . ?
C87_6 C77_6 C97_6 109.0(10) . . ?
C107_6 C77_6 C87_6 110.7(10) . . ?
C107_6 C77_6 C97_6 108.4(10) . . ?
C77_6 C87_6 H87A_6 109.5 . . ?
C77_6 C87_6 H87B_6 109.5 . . ?
C77_6 C87_6 H87C_6 109.5 . . ?
H87A_6 C87_6 H87B_6 109.5 . . ?
H87A_6 C87_6 H87C_6 109.5 . . ?
H87B_6 C87_6 H87C_6 109.5 . . ?
C77_6 C97_6 H97A_6 109.5 . . ?
C77_6 C97_6 H97B_6 109.5 . . ?
C77_6 C97_6 H97C_6 109.5 . . ?
H97A_6 C97_6 H97B_6 109.5 . . ?
H97A_6 C97_6 H97C_6 109.5 . . ?
H97B_6 C97_6 H97C_6 109.5 . . ?
C77_6 C107_6 H10A_6 109.5 . . ?
C77_6 C107_6 H10B_6 109.5 . . ?
C77_6 C107_6 H10C_6 109.5 . . ?
H10A_6 C107_6 H10B_6 109.5 . . ?
H10A_6 C107_6 H10C_6 109.5 . . ?
H10B_6 C107_6 H10C_6 109.5 . . ?
N67_6 C117_6 H11A_6 109.0 . . ?
N67_6 C117_6 H11B_6 109.0 . . ?
N67_6 C117_6 C127_6 112.7(11) . . ?
H11A_6 C117_6 H11B_6 107.8 . . ?
C127_6 C117_6 H11A_6 109.0 . . ?
C127_6 C117_6 H11B_6 109.0 . . ?
C117_6 C127_6 H12A_6 109.5 . . ?
C117_6 C127_6 H12B_6 109.5 . . ?
C117_6 C127_6 H12C_6 109.5 . . ?
H12A_6 C127_6 H12B_6 109.5 . . ?
H12A_6 C127_6 H12C_6 109.5 . . ?
H12B_6 C127_6 H12C_6 109.5 . . ?
N67_6 C137_6 H13A_6 108.5 . . ?
N67_6 C137_6 H13B_6 108.5 . . ?
N67_6 C137_6 C147_6 115.3(12) . . ?
H13A_6 C137_6 H13B_6 107.5 . . ?
C147_6 C137_6 H13A_6 108.5 . . ?
C147_6 C137_6 H13B_6 108.5 . . ?
C137_6 C147_6 H14A_6 109.5 . . ?
C137_6 C147_6 H14B_6 109.5 . . ?
C137_6 C147_6 H14C_6 109.5 . . ?
H14A_6 C147_6 H14B_6 109.5 . . ?
H14A_6 C147_6 H14C_6 109.5 . . ?
H14B_6 C147_6 H14C_6 109.5 . . ?
P17_7 N17_7 Ce2 172.5(4) . . ?
N17_7 P17_7 N47_7 116.5(5) . . ?
N17_7 P17_7 N57_7 117.3(4) . . ?
N17_7 P17_7 N67_7 117.6(4) . . ?
N47_7 P17_7 N57_7 90.6(3) . . ?
N67_7 P17_7 N47_7 104.5(4) . . ?
N67_7 P17_7 N57_7 106.4(4) . . ?
C17_7 N47_7 P17_7 115.2(5) . . ?
C17_7 N47_7 C77_7 116.9(7) . . ?
C77_7 N47_7 P17_7 126.6(6) . . ?
C27_7 N57_7 P17_7 111.9(5) . . ?
C27_7 N57_7 C37_7 116.6(5) . . ?
C37_7 N57_7 P17_7 123.7(5) . . ?
C117_7 N67_7 P17_7 120.2(6) . . ?
C137_7 N67_7 P17_7 120.4(6) . . ?
C137_7 N67_7 C117_7 119.4(7) . . ?
N47_7 C17_7 H17A_7 110.2 . . ?
N47_7 C17_7 H17B_7 110.2 . . ?
N47_7 C17_7 C27_7 107.3(6) . . ?
H17A_7 C17_7 H17B_7 108.5 . . ?
C27_7 C17_7 H17A_7 110.2 . . ?
C27_7 C17_7 H17B_7 110.2 . . ?
N57_7 C27_7 C17_7 105.5(6) . . ?
N57_7 C27_7 H27A_7 110.6 . . ?
N57_7 C27_7 H27B_7 110.6 . . ?
C17_7 C27_7 H27A_7 110.6 . . ?
C17_7 C27_7 H27B_7 110.6 . . ?
H27A_7 C27_7 H27B_7 108.8 . . ?
N57_7 C37_7 C47_7 110.9(8) . . ?
N57_7 C37_7 C57_7 110.8(7) . . ?
N57_7 C37_7 C67_7 106.9(8) . . ?
C47_7 C37_7 C57_7 108.7(8) . . ?
C47_7 C37_7 C67_7 111.2(9) . . ?
C57_7 C37_7 C67_7 108.2(8) . . ?
C37_7 C47_7 H47A_7 109.5 . . ?
C37_7 C47_7 H47B_7 109.5 . . ?
C37_7 C47_7 H47C_7 109.5 . . ?
H47A_7 C47_7 H47B_7 109.5 . . ?
H47A_7 C47_7 H47C_7 109.5 . . ?
H47B_7 C47_7 H47C_7 109.5 . . ?
C37_7 C57_7 H57A_7 109.5 . . ?
C37_7 C57_7 H57B_7 109.5 . . ?
C37_7 C57_7 H57C_7 109.5 . . ?
H57A_7 C57_7 H57B_7 109.5 . . ?
H57A_7 C57_7 H57C_7 109.5 . . ?
H57B_7 C57_7 H57C_7 109.5 . . ?
C37_7 C67_7 H67A_7 109.5 . . ?
C37_7 C67_7 H67B_7 109.5 . . ?
C37_7 C67_7 H67C_7 109.5 . . ?
H67A_7 C67_7 H67B_7 109.5 . . ?
H67A_7 C67_7 H67C_7 109.5 . . ?
H67B_7 C67_7 H67C_7 109.5 . . ?
N47_7 C77_7 C87_7 110.4(8) . . ?
N47_7 C77_7 C97_7 109.1(8) . . ?
N47_7 C77_7 C107_7 111.0(8) . . ?
C97_7 C77_7 C87_7 109.8(9) . . ?
C97_7 C77_7 C107_7 108.2(9) . . ?
C107_7 C77_7 C87_7 108.3(8) . . ?
C77_7 C87_7 H87A_7 109.5 . . ?
C77_7 C87_7 H87B_7 109.5 . . ?
C77_7 C87_7 H87C_7 109.5 . . ?
H87A_7 C87_7 H87B_7 109.5 . . ?
H87A_7 C87_7 H87C_7 109.5 . . ?
H87B_7 C87_7 H87C_7 109.5 . . ?
C77_7 C97_7 H97A_7 109.5 . . ?
C77_7 C97_7 H97B_7 109.5 . . ?
C77_7 C97_7 H97C_7 109.5 . . ?
H97A_7 C97_7 H97B_7 109.5 . . ?
H97A_7 C97_7 H97C_7 109.5 . . ?
H97B_7 C97_7 H97C_7 109.5 . . ?
C77_7 C107_7 H10A_7 109.5 . . ?
C77_7 C107_7 H10B_7 109.5 . . ?
C77_7 C107_7 H10C_7 109.5 . . ?
H10A_7 C107_7 H10B_7 109.5 . . ?
H10A_7 C107_7 H10C_7 109.5 . . ?
H10B_7 C107_7 H10C_7 109.5 . . ?
N67_7 C117_7 H11A_7 109.3 . . ?
N67_7 C117_7 H11B_7 109.3 . . ?
N67_7 C117_7 C127_7 111.4(8) . . ?
H11A_7 C117_7 H11B_7 108.0 . . ?
C127_7 C117_7 H11A_7 109.3 . . ?
C127_7 C117_7 H11B_7 109.3 . . ?
C117_7 C127_7 H12A_7 109.5 . . ?
C117_7 C127_7 H12B_7 109.5 . . ?
C117_7 C127_7 H12C_7 109.5 . . ?
H12A_7 C127_7 H12B_7 109.5 . . ?
H12A_7 C127_7 H12C_7 109.5 . . ?
H12B_7 C127_7 H12C_7 109.5 . . ?
N67_7 C137_7 H13A_7 109.2 . . ?
N67_7 C137_7 H13B_7 109.2 . . ?
N67_7 C137_7 C147_7 112.1(8) . . ?
H13A_7 C137_7 H13B_7 107.9 . . ?
C147_7 C137_7 H13A_7 109.2 . . ?
C147_7 C137_7 H13B_7 109.2 . . ?
C137_7 C147_7 H14A_7 109.5 . . ?
C137_7 C147_7 H14B_7 109.5 . . ?
C137_7 C147_7 H14C_7 109.5 . . ?
H14A_7 C147_7 H14B_7 109.5 . . ?
H14A_7 C147_7 H14C_7 109.5 . . ?
H14B_7 C147_7 H14C_7 109.5 . . ?
Li2 N17_8 Ce2 89.2(7) . . ?
P17_8 N17_8 Ce2 150.0(4) . . ?
P17_8 N17_8 Li2 120.8(8) . . ?
N17_8 P17_8 N47_8 120.2(5) . . ?
N17_8 P17_8 N57_8 101.1(4) . . ?
N17_8 P17_8 N67_8 124.4(4) . . ?
N57_8 P17_8 N47_8 93.2(3) . . ?
N67_8 P17_8 N47_8 105.2(4) . . ?
N67_8 P17_8 N57_8 107.0(3) . . ?
C17_8 N47_8 P17_8 111.0(5) . . ?
C17_8 N47_8 C77_8 115.7(6) . . ?
C77_8 N47_8 P17_8 121.6(6) . . ?
C27_8 N57_8 P17_8 112.2(4) . . ?
C37_8 N57_8 P17_8 126.0(5) . . ?
C37_8 N57_8 C27_8 118.5(6) . . ?
C117_8 N67_8 P17_8 121.5(6) . . ?
C137_8 N67_8 P17_8 123.3(6) . . ?
C137_8 N67_8 C117_8 113.3(7) . . ?
N47_8 C17_8 H17A_8 110.5 . . ?
N47_8 C17_8 H17B_8 110.5 . . ?
N47_8 C17_8 C27_8 106.1(7) . . ?
H17A_8 C17_8 H17B_8 108.7 . . ?
C27_8 C17_8 H17A_8 110.5 . . ?
C27_8 C17_8 H17B_8 110.5 . . ?
N57_8 C27_8 C17_8 106.0(7) . . ?
N57_8 C27_8 H27A_8 110.5 . . ?
N57_8 C27_8 H27B_8 110.5 . . ?
C17_8 C27_8 H27A_8 110.5 . . ?
C17_8 C27_8 H27B_8 110.5 . . ?
H27A_8 C27_8 H27B_8 108.7 . . ?
N57_8 C37_8 C47_8 110.9(9) . . ?
N57_8 C37_8 C57_8 111.9(8) . . ?
N57_8 C37_8 C67_8 111.4(8) . . ?
C57_8 C37_8 C47_8 107.1(8) . . ?
C57_8 C37_8 C67_8 107.1(9) . . ?
C67_8 C37_8 C47_8 108.2(8) . . ?
C37_8 C47_8 H47A_8 109.5 . . ?
C37_8 C47_8 H47B_8 109.5 . . ?
C37_8 C47_8 H47C_8 109.5 . . ?
H47A_8 C47_8 H47B_8 109.5 . . ?
H47A_8 C47_8 H47C_8 109.5 . . ?
H47B_8 C47_8 H47C_8 109.5 . . ?
C37_8 C57_8 H57A_8 109.5 . . ?
C37_8 C57_8 H57B_8 109.5 . . ?
C37_8 C57_8 H57C_8 109.5 . . ?
H57A_8 C57_8 H57B_8 109.5 . . ?
H57A_8 C57_8 H57C_8 109.5 . . ?
H57B_8 C57_8 H57C_8 109.5 . . ?
C37_8 C67_8 H67A_8 109.5 . . ?
C37_8 C67_8 H67B_8 109.5 . . ?
C37_8 C67_8 H67C_8 109.5 . . ?
H67A_8 C67_8 H67B_8 109.5 . . ?
H67A_8 C67_8 H67C_8 109.5 . . ?
H67B_8 C67_8 H67C_8 109.5 . . ?
N47_8 C77_8 C87_8 111.0(8) . . ?
N47_8 C77_8 C107_8 108.8(8) . . ?
C87_8 C77_8 C107_8 107.2(8) . . ?
C97_8 C77_8 N47_8 109.6(8) . . ?
C97_8 C77_8 C87_8 110.4(9) . . ?
C97_8 C77_8 C107_8 109.8(9) . . ?
C77_8 C87_8 H87A_8 109.5 . . ?
C77_8 C87_8 H87B_8 109.5 . . ?
C77_8 C87_8 H87C_8 109.5 . . ?
H87A_8 C87_8 H87B_8 109.5 . . ?
H87A_8 C87_8 H87C_8 109.5 . . ?
H87B_8 C87_8 H87C_8 109.5 . . ?
C77_8 C97_8 H97A_8 109.5 . . ?
C77_8 C97_8 H97B_8 109.5 . . ?
C77_8 C97_8 H97C_8 109.5 . . ?
H97A_8 C97_8 H97B_8 109.5 . . ?
H97A_8 C97_8 H97C_8 109.5 . . ?
H97B_8 C97_8 H97C_8 109.5 . . ?
C77_8 C107_8 H10A_8 109.5 . . ?
C77_8 C107_8 H10B_8 109.5 . . ?
C77_8 C107_8 H10C_8 109.5 . . ?
H10A_8 C107_8 H10B_8 109.5 . . ?
H10A_8 C107_8 H10C_8 109.5 . . ?
H10B_8 C107_8 H10C_8 109.5 . . ?
N67_8 C117_8 H11A_8 109.9 . . ?
N67_8 C117_8 H11B_8 109.9 . . ?
N67_8 C117_8 C127_8 109.1(7) . . ?
H11A_8 C117_8 H11B_8 108.3 . . ?
C127_8 C117_8 H11A_8 109.9 . . ?
C127_8 C117_8 H11B_8 109.9 . . ?
C117_8 C127_8 H12A_8 109.5 . . ?
C117_8 C127_8 H12B_8 109.5 . . ?
C117_8 C127_8 H12C_8 109.5 . . ?
H12A_8 C127_8 H12B_8 109.5 . . ?
H12A_8 C127_8 H12C_8 109.5 . . ?
H12B_8 C127_8 H12C_8 109.5 . . ?
N67_8 C137_8 H13A_8 109.6 . . ?
N67_8 C137_8 H13B_8 109.6 . . ?
N67_8 C137_8 C147_8 110.5(7) . . ?
H13A_8 C137_8 H13B_8 108.1 . . ?
C147_8 C137_8 H13A_8 109.6 . . ?
C147_8 C137_8 H13B_8 109.6 . . ?
C137_8 C147_8 H14A_8 109.5 . . ?
C137_8 C147_8 H14B_8 109.5 . . ?
C137_8 C147_8 H14C_8 109.5 . . ?
H14A_8 C147_8 H14B_8 109.5 . . ?
H14A_8 C147_8 H14C_8 109.5 . . ?
H14B_8 C147_8 H14C_8 109.5 . . ?
Li2 N17_9 Ce2 82.9(6) . . ?
P17_9 N17_9 Ce2 177.3(5) . . ?
P17_9 N17_9 Li2 95.7(8) . . ?
N17_9 P17_9 N47_9 123.4(6) . . ?
N17_9 P17_9 N57_9 126.2(6) . . ?
N17_9 P17_9 N67_9 104.2(4) . . ?
N47_9 P17_9 N57_9 94.1(5) . . ?
N47_9 P17_9 N67_9 103.3(6) . . ?
N57_9 P17_9 N67_9 102.2(6) . . ?
C17_9 N47_9 P17_9 112.9(7) . . ?
C17_9 N47_9 C77_9 117.4(8) . . ?
C77_9 N47_9 P17_9 129.5(8) . . ?
C27_9 N57_9 P17_9 111.8(7) . . ?
C27_9 N57_9 C37_9 114.6(8) . . ?
C37_9 N57_9 P17_9 125.8(7) . . ?
C117_9 N67_9 P17_9 111.5(7) . . ?
C117_9 N67_9 C137_9 116.1(9) . . ?
C137_9 N67_9 P17_9 109.1(7) . . ?
N47_9 C17_9 H17A_9 110.3 . . ?
N47_9 C17_9 H17B_9 110.3 . . ?
N47_9 C17_9 C27_9 106.9(8) . . ?
H17A_9 C17_9 H17B_9 108.6 . . ?
C27_9 C17_9 H17A_9 110.3 . . ?
C27_9 C17_9 H17B_9 110.3 . . ?
N57_9 C27_9 C17_9 105.1(8) . . ?
N57_9 C27_9 H27A_9 110.7 . . ?
N57_9 C27_9 H27B_9 110.7 . . ?
C17_9 C27_9 H27A_9 110.7 . . ?
C17_9 C27_9 H27B_9 110.7 . . ?
H27A_9 C27_9 H27B_9 108.8 . . ?
N57_9 C37_9 C47_9 111.1(9) . . ?
N57_9 C37_9 C57_9 108.7(9) . . ?
N57_9 C37_9 C67_9 111.2(9) . . ?
C47_9 C37_9 C57_9 108.9(9) . . ?
C47_9 C37_9 C67_9 108.6(9) . . ?
C67_9 C37_9 C57_9 108.3(9) . . ?
C37_9 C47_9 H47A_9 109.5 . . ?
C37_9 C47_9 H47B_9 109.5 . . ?
C37_9 C47_9 H47C_9 109.5 . . ?
H47A_9 C47_9 H47B_9 109.5 . . ?
H47A_9 C47_9 H47C_9 109.5 . . ?
H47B_9 C47_9 H47C_9 109.5 . . ?
C37_9 C57_9 H57A_9 109.5 . . ?
C37_9 C57_9 H57B_9 109.5 . . ?
C37_9 C57_9 H57C_9 109.5 . . ?
H57A_9 C57_9 H57B_9 109.5 . . ?
H57A_9 C57_9 H57C_9 109.5 . . ?
H57B_9 C57_9 H57C_9 109.5 . . ?
C37_9 C67_9 H67A_9 109.5 . . ?
C37_9 C67_9 H67B_9 109.5 . . ?
C37_9 C67_9 H67C_9 109.5 . . ?
H67A_9 C67_9 H67B_9 109.5 . . ?
H67A_9 C67_9 H67C_9 109.5 . . ?
H67B_9 C67_9 H67C_9 109.5 . . ?
N47_9 C77_9 C87_9 113.5(11) . . ?
N47_9 C77_9 C97_9 110.0(10) . . ?
N47_9 C77_9 C107_9 109.7(10) . . ?
C87_9 C77_9 C97_9 107.3(10) . . ?
C87_9 C77_9 C107_9 108.5(10) . . ?
C97_9 C77_9 C107_9 107.7(10) . . ?
C77_9 C87_9 H87A_9 109.5 . . ?
C77_9 C87_9 H87B_9 109.5 . . ?
C77_9 C87_9 H87C_9 109.5 . . ?
H87A_9 C87_9 H87B_9 109.5 . . ?
H87A_9 C87_9 H87C_9 109.5 . . ?
H87B_9 C87_9 H87C_9 109.5 . . ?
C77_9 C97_9 H97A_9 109.5 . . ?
C77_9 C97_9 H97B_9 109.5 . . ?
C77_9 C97_9 H97C_9 109.5 . . ?
H97A_9 C97_9 H97B_9 109.5 . . ?
H97A_9 C97_9 H97C_9 109.5 . . ?
H97B_9 C97_9 H97C_9 109.5 . . ?
C77_9 C107_9 H10A_9 109.5 . . ?
C77_9 C107_9 H10B_9 109.5 . . ?
C77_9 C107_9 H10C_9 109.5 . . ?
H10A_9 C107_9 H10B_9 109.5 . . ?
H10A_9 C107_9 H10C_9 109.5 . . ?
H10B_9 C107_9 H10C_9 109.5 . . ?
N67_9 C117_9 H11A_9 109.1 . . ?
N67_9 C117_9 H11B_9 109.1 . . ?
N67_9 C117_9 C127_9 112.5(9) . . ?
H11A_9 C117_9 H11B_9 107.8 . . ?
C127_9 C117_9 H11A_9 109.1 . . ?
C127_9 C117_9 H11B_9 109.1 . . ?
C117_9 C127_9 H12A_9 109.5 . . ?
C117_9 C127_9 H12B_9 109.5 . . ?
C117_9 C127_9 H12C_9 109.5 . . ?
H12A_9 C127_9 H12B_9 109.5 . . ?
H12A_9 C127_9 H12C_9 109.5 . . ?
H12B_9 C127_9 H12C_9 109.5 . . ?
N67_9 C137_9 H13A_9 109.2 . . ?
N67_9 C137_9 H13B_9 109.2 . . ?
N67_9 C137_9 C147_9 111.9(10) . . ?
H13A_9 C137_9 H13B_9 107.9 . . ?
C147_9 C137_9 H13A_9 109.2 . . ?
C147_9 C137_9 H13B_9 109.2 . . ?
C137_9 C147_9 H14A_9 109.5 . . ?
C137_9 C147_9 H14B_9 109.5 . . ?
C137_9 C147_9 H14C_9 109.5 . . ?
H14A_9 C147_9 H14B_9 109.5 . . ?
H14A_9 C147_9 H14C_9 109.5 . . ?
H14B_9 C147_9 H14C_9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N1 P1 N4 -51(2) . . . . ?
Ce1 N1 P1 N5 -159.4(16) . . . . ?
Ce1 N1 P1 N6 78.6(19) . . . . ?
Ce1 N17_3 P17_3 N47_3 151.7(10) . . . . ?
Ce1 N17_3 P17_3 N57_3 44.7(13) . . . . ?
Ce1 N17_3 P17_3 N67_3 -87.9(11) . . . . ?
Ce2 N1_2 P1_2 N2_2 -108.2(10) . . . . ?
Ce2 N1_2 P1_2 N3_2 138.3(10) . . . . ?
Ce2 N1_2 P1_2 N4_2 16.4(13) . . . . ?
Ce2 N17_6 P17_6 N47_6 89.2(13) . . . . ?
Ce2 N17_6 P17_6 N57_6 -27.2(15) . . . . ?
Ce2 N17_6 P17_6 N67_6 -146.9(12) . . . . ?
Ce2 N17_8 P17_8 N47_8 -94.8(8) . . . . ?
Ce2 N17_8 P17_8 N57_8 164.8(7) . . . . ?
Ce2 N17_8 P17_8 N67_8 45.2(10) . . . . ?
P2 N20 C201 C202 134.1(8) . . . . ?
P2 N20 C203 C204 -103.6(11) . . . . ?
P2 N21 C21 C211 27.4(17) . . . . ?
P2 N21 C21 C212 -90.3(16) . . . . ?
P2 N21 C21 C213 146.8(12) . . . . ?
P2 N21 C23 C24 12.6(13) . . . . ?
P2 N22 C22 C221 80.3(15) . . . . ?
P2 N22 C22 C222 -40.4(14) . . . . ?
P2 N22 C22 C223 -161.6(9) . . . . ?
P2 N22 C24 C23 46.3(11) . . . . ?
P2 N21' C21' C21A 22(2) . . . . ?
P2 N21' C21' C21B -96.9(18) . . . . ?
P2 N21' C21' C21C 140.9(14) . . . . ?
P2 N21' C23' C24' 7.3(17) . . . . ?
P2 N22' C22' C22A -43.9(18) . . . . ?
P2 N22' C22' C22B -160.0(13) . . . . ?
P2 N22' C22' C22C 79(2) . . . . ?
P2 N22' C24' C23' 31.6(15) . . . . ?
N2 P2 N20 C201 -14.5(6) . . . . ?
N2 P2 N20 C203 -167.6(5) . . . . ?
N2 P2 N21 C21 49.8(11) . . . . ?
N2 P2 N21 C23 -116.2(8) . . . . ?
N2 P2 N22 C22 -47.4(9) . . . . ?
N2 P2 N22 C24 84.4(8) . . . . ?
N2 P2 N21' C21' 51.0(16) . . . . ?
N2 P2 N21' C23' -118.3(11) . . . . ?
N2 P2 N22' C22' -31.3(15) . . . . ?
N2 P2 N22' C24' 109.6(10) . . . . ?
N20 P2 N2 Ce1 159.6(14) . . . . ?
N20 P2 N21 C21 -75.8(11) . . . . ?
N20 P2 N21 C23 118.2(8) . . . . ?
N20 P2 N22 C22 88.7(8) . . . . ?
N20 P2 N22 C24 -139.5(7) . . . . ?
N20 P2 N21' C21' -82.4(14) . . . . ?
N20 P2 N21' C23' 108.3(11) . . . . ?
N20 P2 N22' C22' 89.5(14) . . . . ?
N20 P2 N22' C24' -129.6(10) . . . . ?
C201 N20 C203 C204 102.4(11) . . . . ?
C203 N20 C201 C202 -71.0(10) . . . . ?
N21 C23 C24 N22 -34.2(13) . . . . ?
N22 P2 N2 Ce1 -66.7(16) . . . . ?
N22 P2 N20 C201 -156.0(5) . . . . ?
N22 P2 N20 C203 50.9(6) . . . . ?
N22 P2 N21 C21 176.9(11) . . . . ?
N22 P2 N21 C23 10.9(9) . . . . ?
C21 N21 C23 C24 -155.7(11) . . . . ?
C22 N22 C24 C23 -178.9(10) . . . . ?
C23 N21 C21 C211 -165.9(13) . . . . ?
C23 N21 C21 C212 76.4(16) . . . . ?
C23 N21 C21 C213 -46.5(17) . . . . ?
C24 N22 C22 C221 -50.3(17) . . . . ?
C24 N22 C22 C222 -171.1(11) . . . . ?
C24 N22 C22 C223 67.8(14) . . . . ?
N21' P2 N2 Ce1 30.0(17) . . . . ?
N21' P2 N20 C201 126.0(7) . . . . ?
N21' P2 N20 C203 -27.1(8) . . . . ?
N21' P2 N22' C22' -166.3(14) . . . . ?
N21' P2 N22' C24' -25.4(12) . . . . ?
N21' C23' C24' N22' -25.5(19) . . . . ?
C21' N21' C23' C24' -162.1(15) . . . . ?
C22' N22' C24' C23' 176.1(13) . . . . ?
C23' N21' C21' C21A -169.8(16) . . . . ?
C23' N21' C21' C21B 71(2) . . . . ?
C23' N21' C21' C21C -51(2) . . . . ?
C24' N22' C22' C22A 177.8(14) . . . . ?
C24' N22' C22' C22B 62(2) . . . . ?
C24' N22' C22' C22C -60(2) . . . . ?
P3 N30 C301 C302 -125.1(7) . . . . ?
P3 N30 C303 C304 -131.4(10) . . . . ?
P3 N30 C303 C30D 82.9(12) . . . . ?
P3 N31 C31 C311 -42.9(8) . . . . ?
P3 N31 C31 C312 -158.9(5) . . . . ?
P3 N31 C31 C313 79.6(8) . . . . ?
P3 N31 C33 C34 32.6(7) . . . . ?
P3 N32 C32 C321 -18.7(9) . . . . ?
P3 N32 C32 C322 -138.2(7) . . . . ?
P3 N32 C32 C323 102.4(7) . . . . ?
P3 N32 C34 C33 29.9(7) . . . . ?
N3 P3 N30 C301 173.2(5) . . . . ?
N3 P3 N30 C303 -11.7(6) . . . . ?
N3 P3 N31 C31 76.5(6) . . . . ?
N3 P3 N31 C33 -140.1(5) . . . . ?
N3 P3 N31 Li1 -14.5(4) . . . . ?
N3 P3 N32 C32 -47.6(6) . . . . ?
N3 P3 N32 C34 107.4(5) . . . . ?
N30 P3 N3 Li1 145.0(5) . . . . ?
N30 P3 N31 C31 -51.1(6) . . . . ?
N30 P3 N31 C33 92.3(5) . . . . ?
N30 P3 N31 Li1 -142.1(4) . . . . ?
N30 P3 N32 C32 82.1(5) . . . . ?
N30 P3 N32 C34 -122.9(4) . . . . ?
C301 N30 C303 C304 44.0(12) . . . . ?
C301 N30 C303 C30D -101.7(12) . . . . ?
N31 P3 N3 Li1 18.1(5) . . . . ?
N31 P3 N30 C301 -60.0(6) . . . . ?
N31 P3 N30 C303 115.2(5) . . . . ?
N31 P3 N32 C32 -164.7(5) . . . . ?
N31 P3 N32 C34 -9.7(5) . . . . ?
N31 C33 C34 N32 -38.8(8) . . . . ?
N32 P3 N3 Li1 -88.8(5) . . . . ?
N32 P3 N30 C301 38.4(6) . . . . ?
N32 P3 N30 C303 -146.5(5) . . . . ?
N32 P3 N31 C31 -158.0(6) . . . . ?
N32 P3 N31 C33 -14.6(5) . . . . ?
N32 P3 N31 Li1 111.0(4) . . . . ?
C31 N31 C33 C34 179.8(6) . . . . ?
C32 N32 C34 C33 -173.9(6) . . . . ?
C33 N31 C31 C311 174.8(7) . . . . ?
C33 N31 C31 C312 58.8(8) . . . . ?
C33 N31 C31 C313 -62.7(8) . . . . ?
C34 N32 C32 C321 -171.8(7) . . . . ?
C34 N32 C32 C322 68.7(9) . . . . ?
C34 N32 C32 C323 -50.7(9) . . . . ?
P5 N50 C501 C502 -128.8(7) . . . . ?
P5 N50 C503 C504 -117.3(7) . . . . ?
P5 N51 C51 C511 -41.8(6) . . . . ?
P5 N51 C51 C512 -159.2(5) . . . . ?
P5 N51 C51 C513 78.7(7) . . . . ?
P5 N51 C53 C54 40.0(8) . . . . ?
P5 N52 C52 C521 22.5(7) . . . . ?
P5 N52 C52 C522 142.5(6) . . . . ?
P5 N52 C52 C523 -97.1(7) . . . . ?
P5 N52 C54 C53 12.2(8) . . . . ?
N9 P5 N50 C501 11.0(7) . . . . ?
N9 P5 N50 C503 -173.7(5) . . . . ?
N9 P5 N51 C51 -40.1(6) . . . . ?
N9 P5 N51 C53 96.5(6) . . . . ?
N9 P5 N52 C52 54.0(7) . . . . ?
N9 P5 N52 C54 -117.4(6) . . . . ?
N50 P5 N51 C51 88.5(5) . . . . ?
N50 P5 N51 C53 -134.8(5) . . . . ?
N50 P5 N52 C52 -74.5(6) . . . . ?
N50 P5 N52 C54 114.1(6) . . . . ?
N51 P5 N50 C501 -122.1(6) . . . . ?
N51 P5 N50 C503 53.1(6) . . . . ?
N51 P5 N52 C52 -179.1(6) . . . . ?
N51 P5 N52 C54 9.5(6) . . . . ?
N51 C53 C54 N52 -32.1(9) . . . . ?
N52 P5 N50 C501 143.3(6) . . . . ?
N52 P5 N50 C503 -41.5(6) . . . . ?
N52 P5 N51 C51 -166.2(5) . . . . ?
N52 P5 N51 C53 -29.5(6) . . . . ?
C51 N51 C53 C54 -179.8(6) . . . . ?
C52 N52 C54 C53 -159.8(6) . . . . ?
C53 N51 C51 C511 -176.4(6) . . . . ?
C53 N51 C51 C512 66.1(8) . . . . ?
C53 N51 C51 C513 -56.0(8) . . . . ?
C54 N52 C52 C521 -166.4(7) . . . . ?
C54 N52 C52 C522 -46.5(8) . . . . ?
C54 N52 C52 C523 73.9(8) . . . . ?
C501 N50 C503 C504 58.2(9) . . . . ?
C503 N50 C501 C502 55.7(10) . . . . ?
Li1 N31 C31 C311 35.4(7) . . . . ?
Li1 N31 C31 C312 -80.6(6) . . . . ?
Li1 N31 C31 C313 157.9(6) . . . . ?
Li1 N31 C33 C34 -55.0(8) . . . . ?
Li1 N17_3 P17_3 N47_3 18.0(6) . . . . ?
Li1 N17_3 P17_3 N57_3 -89.1(7) . . . . ?
Li1 N17_3 P17_3 N67_3 138.3(6) . . . . ?
Li1 N47_3 C17_3 C27_3 -59.8(13) . . . . ?
Li1 N47_3 C77_3 C87_3 -94.1(10) . . . . ?
Li1 N47_3 C77_3 C97_3 146.1(10) . . . . ?
Li1 N47_3 C77_3 C107_3 24.8(11) . . . . ?
Li1 N17_4 P17_4 N47_4 9.5(6) . . . . ?
Li1 N17_4 P17_4 N57_4 -98.5(6) . . . . ?
Li1 N17_4 P17_4 N67_4 143.2(5) . . . . ?
Li1 N47_4 C17_4 C27_4 -57.2(10) . . . . ?
Li1 N47_4 C77_4 C87_4 -90.5(9) . . . . ?
Li1 N47_4 C77_4 C97_4 148.8(8) . . . . ?
Li1 N47_4 C77_4 C107_4 29.7(8) . . . . ?
Li2 N1_1 P1_1 N2_1 94.9(7) . . . . ?
Li2 N1_1 P1_1 N3_1 -14.3(6) . . . . ?
Li2 N1_1 P1_1 N4_1 -139.4(6) . . . . ?
Li2 N3_1 C2_1 C1_1 62.6(12) . . . . ?
Li2 N3_1 C3_1 C4_1 54.5(9) . . . . ?
Li2 N3_1 C3_1 C5_1 -65.6(10) . . . . ?
Li2 N3_1 C3_1 C6_1 171.9(9) . . . . ?
Li2 N1_2 P1_2 N2_2 74.2(11) . . . . ?
Li2 N1_2 P1_2 N3_2 -39.3(10) . . . . ?
Li2 N1_2 P1_2 N4_2 -161.2(8) . . . . ?
Li2 N17_8 P17_8 N47_8 82.9(8) . . . . ?
Li2 N17_8 P17_8 N57_8 -17.4(8) . . . . ?
Li2 N17_8 P17_8 N67_8 -137.0(8) . . . . ?
Li2 N17_9 P17_9 N47_9 71.8(8) . . . . ?
Li2 N17_9 P17_9 N57_9 -54.2(9) . . . . ?
Li2 N17_9 P17_9 N67_9 -171.3(6) . . . . ?
N1 P1 N4 C1 -102.0(7) . . . . ?
N1 P1 N4 C7 50.3(8) . . . . ?
N1 P1 N5 C2 118.5(8) . . . . ?
N1 P1 N5 C3 -51.3(9) . . . . ?
N1 P1 N6 C11 172.5(8) . . . . ?
N1 P1 N6 C13 -15.9(9) . . . . ?
P1 N4 C1 C2 -30.3(9) . . . . ?
P1 N4 C7 C8 -82.9(10) . . . . ?
P1 N4 C7 C9 156.3(8) . . . . ?
P1 N4 C7 C10 37.3(9) . . . . ?
P1 N5 C2 C1 -12.3(10) . . . . ?
P1 N5 C3 C4 92.4(10) . . . . ?
P1 N5 C3 C5 -26.0(12) . . . . ?
P1 N5 C3 C6 -146.0(9) . . . . ?
P1 N6 C11 C12 136.1(13) . . . . ?
P1 N6 C13 C14 128.5(13) . . . . ?
N4 P1 N5 C2 -4.1(7) . . . . ?
N4 P1 N5 C3 -173.9(8) . . . . ?
N4 P1 N6 C11 -53.8(9) . . . . ?
N4 P1 N6 C13 117.8(8) . . . . ?
N4 C1 C2 N5 26.0(10) . . . . ?
N5 P1 N4 C1 20.7(6) . . . . ?
N5 P1 N4 C7 173.0(7) . . . . ?
N5 P1 N6 C11 43.2(8) . . . . ?
N5 P1 N6 C13 -145.2(8) . . . . ?
N6 P1 N4 C1 125.6(6) . . . . ?
N6 P1 N4 C7 -82.0(7) . . . . ?
N6 P1 N5 C2 -113.7(7) . . . . ?
N6 P1 N5 C3 76.5(8) . . . . ?
C1 N4 C7 C8 68.6(10) . . . . ?
C1 N4 C7 C9 -52.3(10) . . . . ?
C1 N4 C7 C10 -171.2(9) . . . . ?
C2 N5 C3 C4 -76.8(11) . . . . ?
C2 N5 C3 C5 164.8(10) . . . . ?
C2 N5 C3 C6 44.9(12) . . . . ?
C3 N5 C2 C1 158.0(9) . . . . ?
C7 N4 C1 C2 174.2(7) . . . . ?
C11 N6 C13 C14 -60.2(17) . . . . ?
C13 N6 C11 C12 -35.5(19) . . . . ?
N1B P1B N4B C1B -96.1(9) . . . . ?
N1B P1B N4B C7B 33.3(11) . . . . ?
N1B P1B N5B C2B 121.9(10) . . . . ?
N1B P1B N5B C3B -59.0(13) . . . . ?
N1B P1B N6B C11B 177.1(11) . . . . ?
N1B P1B N6B C13B -5.1(14) . . . . ?
P1B N4B C1B C2B -48.3(11) . . . . ?
P1B N4B C7B C8B -74.0(11) . . . . ?
P1B N4B C7B C9B 163.8(9) . . . . ?
P1B N4B C7B C10B 44.8(12) . . . . ?
P1B N5B C2B C1B -18.6(13) . . . . ?
P1B N5B C3B C4B 113.9(12) . . . . ?
P1B N5B C3B C5B -8.3(16) . . . . ?
P1B N5B C3B C6B -127.8(12) . . . . ?
P1B N6B C11B C12B 103.8(16) . . . . ?
P1B N6B C13B C14B 126.2(15) . . . . ?
N4B P1B N5B C2B -8.4(10) . . . . ?
N4B P1B N5B C3B 170.7(11) . . . . ?
N4B P1B N6B C11B -50.9(13) . . . . ?
N4B P1B N6B C13B 126.9(12) . . . . ?
N4B C1B C2B N5B 41.3(12) . . . . ?
N5B P1B N4B C1B 33.7(9) . . . . ?
N5B P1B N4B C7B 163.1(9) . . . . ?
N5B P1B N6B C11B 43.8(13) . . . . ?
N5B P1B N6B C13B -138.4(12) . . . . ?
N6B P1B N4B C1B 140.3(8) . . . . ?
N6B P1B N4B C7B -90.3(10) . . . . ?
N6B P1B N5B C2B -112.1(10) . . . . ?
N6B P1B N5B C3B 67.0(12) . . . . ?
C1B N4B C7B C8B 51.4(13) . . . . ?
C1B N4B C7B C9B -70.7(13) . . . . ?
C1B N4B C7B C10B 170.3(11) . . . . ?
C2B N5B C3B C4B -67.0(14) . . . . ?
C2B N5B C3B C5B 170.8(12) . . . . ?
C2B N5B C3B C6B 51.3(14) . . . . ?
C3B N5B C2B C1B 162.2(10) . . . . ?
C7B N4B C1B C2B -179.8(10) . . . . ?
C11B N6B C13B C14B -56(2) . . . . ?
C13B N6B C11B C12B -74.0(19) . . . . ?
C303 N30 C301 C302 59.5(9) . . . . ?
C91 O1 C93 C94' -162.0(14) . . . . ?
C91 O1 C93 C94 158.6(14) . . . . ?
C93 O1 C91 C92 176.0(8) . . . . ?
N1_1 Li2 N17_8 Ce2 0.9(7) . . . . ?
N1_1 Li2 N17_8 P17_8 -178.0(5) . . . . ?
N1_1 P1_1 N2_1 C1_1 -101.2(8) . . . . ?
N1_1 P1_1 N2_1 C7_1 48.7(10) . . . . ?
N1_1 P1_1 N3_1 Li2 11.9(6) . . . . ?
N1_1 P1_1 N3_1 C2_1 130.0(8) . . . . ?
N1_1 P1_1 N3_1 C3_1 -74.8(9) . . . . ?
N1_1 P1_1 N4_1 C11_1 -174.5(9) . . . . ?
N1_1 P1_1 N4_1 C13_1 9.8(10) . . . . ?
P1_1 N2_1 C1_1 C2_1 -36.5(11) . . . . ?
P1_1 N2_1 C7_1 C8_1 -96.1(11) . . . . ?
P1_1 N2_1 C7_1 C9_1 142.9(9) . . . . ?
P1_1 N2_1 C7_1 C10_1 24.9(14) . . . . ?
P1_1 N3_1 C2_1 C1_1 -24.7(12) . . . . ?
P1_1 N3_1 C3_1 C4_1 131.8(9) . . . . ?
P1_1 N3_1 C3_1 C5_1 11.7(13) . . . . ?
P1_1 N3_1 C3_1 C6_1 -110.8(10) . . . . ?
P1_1 N4_1 C11_1 C12_1 -127.8(14) . . . . ?
P1_1 N4_1 C13_1 C14_1 -118.1(11) . . . . ?
N2_1 P1_1 N3_1 Li2 -114.0(5) . . . . ?
N2_1 P1_1 N3_1 C2_1 4.1(8) . . . . ?
N2_1 P1_1 N3_1 C3_1 159.3(9) . . . . ?
N2_1 P1_1 N4_1 C11_1 -40.3(10) . . . . ?
N2_1 P1_1 N4_1 C13_1 144.0(8) . . . . ?
N2_1 C1_1 C2_1 N3_1 37.2(12) . . . . ?
N3_1 P1_1 N2_1 C1_1 19.7(8) . . . . ?
N3_1 P1_1 N2_1 C7_1 169.6(9) . . . . ?
N3_1 P1_1 N4_1 C11_1 56.7(10) . . . . ?
N3_1 P1_1 N4_1 C13_1 -119.1(8) . . . . ?
N4_1 P1_1 N2_1 C1_1 128.3(8) . . . . ?
N4_1 P1_1 N2_1 C7_1 -81.8(9) . . . . ?
N4_1 P1_1 N3_1 Li2 140.6(5) . . . . ?
N4_1 P1_1 N3_1 C2_1 -101.4(8) . . . . ?
N4_1 P1_1 N3_1 C3_1 53.8(9) . . . . ?
C1_1 N2_1 C7_1 C8_1 52.4(13) . . . . ?
C1_1 N2_1 C7_1 C9_1 -68.6(13) . . . . ?
C1_1 N2_1 C7_1 C10_1 173.4(11) . . . . ?
C2_1 N3_1 C3_1 C4_1 -73.2(12) . . . . ?
C2_1 N3_1 C3_1 C5_1 166.7(10) . . . . ?
C2_1 N3_1 C3_1 C6_1 44.2(12) . . . . ?
C3_1 N3_1 C2_1 C1_1 176.2(9) . . . . ?
C7_1 N2_1 C1_1 C2_1 170.6(10) . . . . ?
C11_1 N4_1 C13_1 C14_1 65.9(15) . . . . ?
C13_1 N4_1 C11_1 C12_1 48.0(18) . . . . ?
N1_2 P1_2 N2_2 C1_2 -121.4(14) . . . . ?
N1_2 P1_2 N2_2 C7_2 49.3(15) . . . . ?
N1_2 P1_2 N3_2 C2_2 103.7(11) . . . . ?
N1_2 P1_2 N3_2 C3_2 -41.2(13) . . . . ?
N1_2 P1_2 N4_2 C11_2 -179.2(10) . . . . ?
N1_2 P1_2 N4_2 C13_2 18.4(11) . . . . ?
P1_2 Li2 N1_2 Ce2 -179.0(7) . . . . ?
P1_2 N2_2 C1_2 C2_2 16(2) . . . . ?
P1_2 N2_2 C7_2 C8_2 -109.3(15) . . . . ?
P1_2 N2_2 C7_2 C9_2 131.9(14) . . . . ?
P1_2 N2_2 C7_2 C10_2 11.8(18) . . . . ?
P1_2 N3_2 C2_2 C1_2 35.9(17) . . . . ?
P1_2 N3_2 C3_2 C4_2 71.6(15) . . . . ?
P1_2 N3_2 C3_2 C5_2 -49.9(16) . . . . ?
P1_2 N3_2 C3_2 C6_2 -167.6(12) . . . . ?
P1_2 N4_2 C11_2 C12_2 135.7(14) . . . . ?
P1_2 N4_2 C13_2 C14_2 -96.1(15) . . . . ?
N2_2 P1_2 N3_2 C2_2 -24.6(12) . . . . ?
N2_2 P1_2 N3_2 C3_2 -169.5(12) . . . . ?
N2_2 P1_2 N4_2 C11_2 -46.4(12) . . . . ?
N2_2 P1_2 N4_2 C13_2 151.2(9) . . . . ?
N2_2 C1_2 C2_2 N3_2 -32(2) . . . . ?
N3_2 P1_2 N2_2 C1_2 4.7(15) . . . . ?
N3_2 P1_2 N2_2 C7_2 175.5(13) . . . . ?
N3_2 P1_2 N4_2 C11_2 51.8(11) . . . . ?
N3_2 P1_2 N4_2 C13_2 -110.6(9) . . . . ?
N4_2 P1_2 N2_2 C1_2 112.7(14) . . . . ?
N4_2 P1_2 N2_2 C7_2 -76.6(14) . . . . ?
N4_2 P1_2 N3_2 C2_2 -132.7(11) . . . . ?
N4_2 P1_2 N3_2 C3_2 82.4(12) . . . . ?
C1_2 N2_2 C7_2 C8_2 61.0(19) . . . . ?
C1_2 N2_2 C7_2 C9_2 -57.7(19) . . . . ?
C1_2 N2_2 C7_2 C10_2 -177.8(17) . . . . ?
C2_2 N3_2 C3_2 C4_2 -71.4(16) . . . . ?
C2_2 N3_2 C3_2 C5_2 167.2(14) . . . . ?
C2_2 N3_2 C3_2 C6_2 49.4(17) . . . . ?
C3_2 N3_2 C2_2 C1_2 -175.4(13) . . . . ?
C7_2 N2_2 C1_2 C2_2 -156.0(14) . . . . ?
C11_2 N4_2 C13_2 C14_2 101.3(17) . . . . ?
C13_2 N4_2 C11_2 C12_2 -62(2) . . . . ?
N17_3 P17_3 N47_3 Li1 -13.2(4) . . . . ?
N17_3 P17_3 N47_3 C17_3 -142.8(8) . . . . ?
N17_3 P17_3 N47_3 C77_3 76.1(9) . . . . ?
N17_3 P17_3 N57_3 C27_3 98.3(9) . . . . ?
N17_3 P17_3 N57_3 C37_3 -46.2(11) . . . . ?
N17_3 P17_3 N67_3 C117_3 -148.0(10) . . . . ?
N17_3 P17_3 N67_3 C137_3 4.2(11) . . . . ?
P17_3 N47_3 C17_3 C27_3 32.4(12) . . . . ?
P17_3 N47_3 C77_3 C87_3 -174.1(10) . . . . ?
P17_3 N47_3 C77_3 C97_3 66.2(12) . . . . ?
P17_3 N47_3 C77_3 C107_3 -55.2(13) . . . . ?
P17_3 N57_3 C27_3 C17_3 34.9(12) . . . . ?
P17_3 N57_3 C37_3 C47_3 88.0(11) . . . . ?
P17_3 N57_3 C37_3 C57_3 -31.9(12) . . . . ?
P17_3 N57_3 C37_3 C67_3 -149.9(10) . . . . ?
P17_3 N67_3 C117_3 C127_3 -130.9(13) . . . . ?
P17_3 N67_3 C137_3 C147_3 108.1(14) . . . . ?
N47_3 P17_3 N57_3 C27_3 -14.8(9) . . . . ?
N47_3 P17_3 N57_3 C37_3 -159.3(9) . . . . ?
N47_3 P17_3 N67_3 C117_3 -30.4(13) . . . . ?
N47_3 P17_3 N67_3 C137_3 121.7(9) . . . . ?
N47_3 C17_3 C27_3 N57_3 -41.2(13) . . . . ?
N47_3 C77_3 C107_3 Li1 -23.7(10) . . . . ?
N57_3 P17_3 N47_3 Li1 118.4(5) . . . . ?
N57_3 P17_3 N47_3 C17_3 -11.2(9) . . . . ?
N57_3 P17_3 N47_3 C77_3 -152.2(9) . . . . ?
N57_3 P17_3 N67_3 C117_3 68.7(12) . . . . ?
N57_3 P17_3 N67_3 C137_3 -139.2(9) . . . . ?
N67_3 P17_3 N47_3 Li1 -133.7(6) . . . . ?
N67_3 P17_3 N47_3 C17_3 96.6(9) . . . . ?
N67_3 P17_3 N47_3 C77_3 -44.4(11) . . . . ?
N67_3 P17_3 N57_3 C27_3 -127.2(9) . . . . ?
N67_3 P17_3 N57_3 C37_3 88.3(9) . . . . ?
C17_3 N47_3 C77_3 C87_3 45.8(13) . . . . ?
C17_3 N47_3 C77_3 C97_3 -74.0(13) . . . . ?
C17_3 N47_3 C77_3 C107_3 164.7(12) . . . . ?
C27_3 N57_3 C37_3 C47_3 -55.4(13) . . . . ?
C27_3 N57_3 C37_3 C57_3 -175.3(12) . . . . ?
C27_3 N57_3 C37_3 C67_3 66.7(13) . . . . ?
C37_3 N57_3 C27_3 C17_3 -177.3(10) . . . . ?
C77_3 N47_3 C17_3 C27_3 178.2(10) . . . . ?
C87_3 C77_3 C107_3 Li1 96.7(10) . . . . ?
C97_3 C77_3 C107_3 Li1 -146.9(9) . . . . ?
C117_3 N67_3 C137_3 C147_3 -95.2(15) . . . . ?
C137_3 N67_3 C117_3 C127_3 74.4(15) . . . . ?
N17_4 P17_4 N47_4 Li1 -7.4(5) . . . . ?
N17_4 P17_4 N47_4 C17_4 -129.4(7) . . . . ?
N17_4 P17_4 N47_4 C77_4 76.2(7) . . . . ?
N17_4 P17_4 N57_4 C27_4 116.9(7) . . . . ?
N17_4 P17_4 N57_4 C37_4 -45.5(9) . . . . ?
N17_4 P17_4 N67_4 C117_4 132.5(8) . . . . ?
N17_4 P17_4 N67_4 C137_4 -28.9(7) . . . . ?
P17_4 N47_4 C17_4 C27_4 24.9(10) . . . . ?
P17_4 N47_4 C77_4 C87_4 -161.0(9) . . . . ?
P17_4 N47_4 C77_4 C97_4 78.2(10) . . . . ?
P17_4 N47_4 C77_4 C107_4 -40.8(10) . . . . ?
P17_4 N57_4 C27_4 C17_4 22.9(9) . . . . ?
P17_4 N57_4 C37_4 C47_4 89.9(10) . . . . ?
P17_4 N57_4 C37_4 C57_4 -28.4(12) . . . . ?
P17_4 N57_4 C37_4 C67_4 -148.4(9) . . . . ?
P17_4 N67_4 C117_4 C127_4 148.6(11) . . . . ?
P17_4 N67_4 C137_4 C147_4 106.2(12) . . . . ?
N47_4 P17_4 N57_4 C27_4 -8.1(7) . . . . ?
N47_4 P17_4 N57_4 C37_4 -170.5(8) . . . . ?
N47_4 P17_4 N67_4 C117_4 -88.5(8) . . . . ?
N47_4 P17_4 N67_4 C137_4 110.1(6) . . . . ?
N47_4 C17_4 C27_4 N57_4 -29.1(10) . . . . ?
N57_4 P17_4 N47_4 Li1 111.4(5) . . . . ?
N57_4 P17_4 N47_4 C17_4 -10.6(7) . . . . ?
N57_4 P17_4 N47_4 C77_4 -164.9(7) . . . . ?
N57_4 P17_4 N67_4 C117_4 8.9(8) . . . . ?
N57_4 P17_4 N67_4 C137_4 -152.6(6) . . . . ?
N67_4 P17_4 N47_4 Li1 -143.9(4) . . . . ?
N67_4 P17_4 N47_4 C17_4 94.1(7) . . . . ?
N67_4 P17_4 N47_4 C77_4 -60.2(7) . . . . ?
N67_4 P17_4 N57_4 C27_4 -117.8(7) . . . . ?
N67_4 P17_4 N57_4 C37_4 79.7(8) . . . . ?
C17_4 N47_4 C77_4 C87_4 45.1(11) . . . . ?
C17_4 N47_4 C77_4 C97_4 -75.6(10) . . . . ?
C17_4 N47_4 C77_4 C107_4 165.4(10) . . . . ?
C27_4 N57_4 C37_4 C47_4 -71.4(12) . . . . ?
C27_4 N57_4 C37_4 C57_4 170.3(10) . . . . ?
C27_4 N57_4 C37_4 C67_4 50.3(12) . . . . ?
C37_4 N57_4 C27_4 C17_4 -173.8(9) . . . . ?
C77_4 N47_4 C17_4 C27_4 -177.8(7) . . . . ?
C117_4 N67_4 C137_4 C147_4 -54.4(15) . . . . ?
C137_4 N67_4 C117_4 C127_4 -50.0(15) . . . . ?
N17_6 P17_6 N47_6 C17_6 -120.6(12) . . . . ?
N17_6 P17_6 N47_6 C77_6 44.7(14) . . . . ?
N17_6 P17_6 N57_6 C27_6 102.8(10) . . . . ?
N17_6 P17_6 N57_6 C37_6 -34.9(11) . . . . ?
N17_6 P17_6 N67_6 C117_6 -177.9(11) . . . . ?
N17_6 P17_6 N67_6 C137_6 11.5(15) . . . . ?
P17_6 N47_6 C17_6 C27_6 14.0(18) . . . . ?
P17_6 N47_6 C77_6 C87_6 -98.7(13) . . . . ?
P17_6 N47_6 C77_6 C97_6 142.5(12) . . . . ?
P17_6 N47_6 C77_6 C107_6 23.5(16) . . . . ?
P17_6 N57_6 C27_6 C17_6 41.7(14) . . . . ?
P17_6 N57_6 C37_6 C47_6 81.0(12) . . . . ?
P17_6 N57_6 C37_6 C57_6 -38.1(12) . . . . ?
P17_6 N57_6 C37_6 C67_6 -158.1(10) . . . . ?
P17_6 N67_6 C117_6 C127_6 -115.5(16) . . . . ?
P17_6 N67_6 C137_6 C147_6 -130.7(17) . . . . ?
N47_6 P17_6 N57_6 C27_6 -30.5(11) . . . . ?
N47_6 P17_6 N57_6 C37_6 -168.2(10) . . . . ?
N47_6 P17_6 N67_6 C117_6 -42.0(13) . . . . ?
N47_6 P17_6 N67_6 C137_6 147.4(13) . . . . ?
N47_6 C17_6 C27_6 N57_6 -34.3(17) . . . . ?
N57_6 P17_6 N47_6 C17_6 9.1(13) . . . . ?
N57_6 P17_6 N47_6 C77_6 174.4(12) . . . . ?
N57_6 P17_6 N67_6 C117_6 52.4(13) . . . . ?
N57_6 P17_6 N67_6 C137_6 -118.2(13) . . . . ?
N67_6 P17_6 N47_6 C17_6 113.7(13) . . . . ?
N67_6 P17_6 N47_6 C77_6 -81.1(13) . . . . ?
N67_6 P17_6 N57_6 C27_6 -135.4(10) . . . . ?
N67_6 P17_6 N57_6 C37_6 87.0(10) . . . . ?
C17_6 N47_6 C77_6 C87_6 66.1(17) . . . . ?
C17_6 N47_6 C77_6 C97_6 -52.8(17) . . . . ?
C17_6 N47_6 C77_6 C107_6 -171.8(15) . . . . ?
C27_6 N57_6 C37_6 C47_6 -54.4(14) . . . . ?
C27_6 N57_6 C37_6 C57_6 -173.4(12) . . . . ?
C27_6 N57_6 C37_6 C67_6 66.5(14) . . . . ?
C37_6 N57_6 C27_6 C17_6 -176.9(11) . . . . ?
C77_6 N47_6 C17_6 C27_6 -152.4(13) . . . . ?
C117_6 N67_6 C137_6 C147_6 59(2) . . . . ?
C137_6 N67_6 C117_6 C127_6 55(2) . . . . ?
N17_7 P17_7 N47_7 C17_7 -112.7(8) . . . . ?
N17_7 P17_7 N47_7 C77_7 53.6(10) . . . . ?
N17_7 P17_7 N57_7 C27_7 95.8(7) . . . . ?
N17_7 P17_7 N57_7 C37_7 -52.4(9) . . . . ?
N17_7 P17_7 N67_7 C117_7 -165.4(7) . . . . ?
N17_7 P17_7 N67_7 C137_7 15.6(10) . . . . ?
P17_7 N47_7 C17_7 C27_7 8.9(12) . . . . ?
P17_7 N47_7 C77_7 C87_7 -93.0(11) . . . . ?
P17_7 N47_7 C77_7 C97_7 146.2(9) . . . . ?
P17_7 N47_7 C77_7 C107_7 27.0(13) . . . . ?
P17_7 N57_7 C27_7 C17_7 32.9(11) . . . . ?
P17_7 N57_7 C37_7 C47_7 92.8(9) . . . . ?
P17_7 N57_7 C37_7 C57_7 -28.1(11) . . . . ?
P17_7 N57_7 C37_7 C67_7 -145.9(8) . . . . ?
P17_7 N67_7 C117_7 C127_7 -120.5(11) . . . . ?
P17_7 N67_7 C137_7 C147_7 -124.4(11) . . . . ?
N47_7 P17_7 N57_7 C27_7 -24.7(8) . . . . ?
N47_7 P17_7 N57_7 C37_7 -172.9(8) . . . . ?
N47_7 P17_7 N67_7 C117_7 -34.3(9) . . . . ?
N47_7 P17_7 N67_7 C137_7 146.7(8) . . . . ?
N47_7 C17_7 C27_7 N57_7 -25.3(13) . . . . ?
N57_7 P17_7 N47_7 C17_7 8.5(9) . . . . ?
N57_7 P17_7 N47_7 C77_7 174.9(9) . . . . ?
N57_7 P17_7 N67_7 C117_7 60.7(8) . . . . ?
N57_7 P17_7 N67_7 C137_7 -118.3(8) . . . . ?
N67_7 P17_7 N47_7 C17_7 115.6(8) . . . . ?
N67_7 P17_7 N47_7 C77_7 -78.1(10) . . . . ?
N67_7 P17_7 N57_7 C27_7 -130.1(7) . . . . ?
N67_7 P17_7 N57_7 C37_7 81.7(8) . . . . ?
C17_7 N47_7 C77_7 C87_7 73.1(12) . . . . ?
C17_7 N47_7 C77_7 C97_7 -47.6(13) . . . . ?
C17_7 N47_7 C77_7 C107_7 -166.8(10) . . . . ?
C27_7 N57_7 C37_7 C47_7 -54.1(12) . . . . ?
C27_7 N57_7 C37_7 C57_7 -174.9(9) . . . . ?
C27_7 N57_7 C37_7 C67_7 67.3(11) . . . . ?
C37_7 N57_7 C27_7 C17_7 -176.4(9) . . . . ?
C77_7 N47_7 C17_7 C27_7 -158.8(10) . . . . ?
C117_7 N67_7 C137_7 C147_7 56.5(15) . . . . ?
C137_7 N67_7 C117_7 C127_7 58.5(15) . . . . ?
N17_8 P17_8 N47_8 C17_8 -86.7(9) . . . . ?
N17_8 P17_8 N47_8 C77_8 54.6(9) . . . . ?
N17_8 P17_8 N57_8 C27_8 125.1(8) . . . . ?
N17_8 P17_8 N57_8 C37_8 -75.6(8) . . . . ?
N17_8 P17_8 N67_8 C117_8 177.4(8) . . . . ?
N17_8 P17_8 N67_8 C137_8 -19.3(10) . . . . ?
P17_8 N47_8 C17_8 C27_8 -33.1(13) . . . . ?
P17_8 N47_8 C77_8 C87_8 -75.3(10) . . . . ?
P17_8 N47_8 C77_8 C97_8 162.6(8) . . . . ?
P17_8 N47_8 C77_8 C107_8 42.5(11) . . . . ?
P17_8 N57_8 C27_8 C17_8 -22.3(12) . . . . ?
P17_8 N57_8 C37_8 C47_8 146.9(8) . . . . ?
P17_8 N57_8 C37_8 C57_8 27.4(12) . . . . ?
P17_8 N57_8 C37_8 C67_8 -92.5(9) . . . . ?
P17_8 N67_8 C117_8 C127_8 118.6(11) . . . . ?
P17_8 N67_8 C137_8 C147_8 144.5(10) . . . . ?
N47_8 P17_8 N57_8 C27_8 3.4(8) . . . . ?
N47_8 P17_8 N57_8 C37_8 162.7(8) . . . . ?
N47_8 P17_8 N67_8 C117_8 -37.7(9) . . . . ?
N47_8 P17_8 N67_8 C137_8 125.6(8) . . . . ?
N47_8 C17_8 C27_8 N57_8 34.1(14) . . . . ?
N57_8 P17_8 N47_8 C17_8 18.1(9) . . . . ?
N57_8 P17_8 N47_8 C77_8 159.4(8) . . . . ?
N57_8 P17_8 N67_8 C117_8 60.5(8) . . . . ?
N57_8 P17_8 N67_8 C137_8 -136.2(8) . . . . ?
N67_8 P17_8 N47_8 C17_8 126.6(8) . . . . ?
N67_8 P17_8 N47_8 C77_8 -92.0(8) . . . . ?
N67_8 P17_8 N57_8 C27_8 -103.5(8) . . . . ?
N67_8 P17_8 N57_8 C37_8 55.8(8) . . . . ?
C17_8 N47_8 C77_8 C87_8 64.4(12) . . . . ?
C17_8 N47_8 C77_8 C97_8 -57.7(13) . . . . ?
C17_8 N47_8 C77_8 C107_8 -177.8(10) . . . . ?
C27_8 N57_8 C37_8 C47_8 -54.9(12) . . . . ?
C27_8 N57_8 C37_8 C57_8 -174.5(10) . . . . ?
C27_8 N57_8 C37_8 C67_8 65.6(12) . . . . ?
C37_8 N57_8 C27_8 C17_8 176.7(9) . . . . ?
C77_8 N47_8 C17_8 C27_8 -176.9(9) . . . . ?
C117_8 N67_8 C137_8 C147_8 -50.9(14) . . . . ?
C137_8 N67_8 C117_8 C127_8 -46.3(15) . . . . ?
N17_9 Li2 N1_2 Ce2 0.3(8) . . . . ?
N17_9 Li2 N1_2 P1_2 179.3(6) . . . . ?
N17_9 P17_9 N47_9 C17_9 -145.6(12) . . . . ?
N17_9 P17_9 N47_9 C77_9 40.3(15) . . . . ?
N17_9 P17_9 N57_9 C27_9 124.1(12) . . . . ?
N17_9 P17_9 N57_9 C37_9 -23.2(14) . . . . ?
N17_9 P17_9 N67_9 C117_9 -152.0(9) . . . . ?
N17_9 P17_9 N67_9 C137_9 -22.5(8) . . . . ?
P17_9 N47_9 C17_9 C27_9 23(2) . . . . ?
P17_9 N47_9 C77_9 C87_9 -109.0(14) . . . . ?
P17_9 N47_9 C77_9 C97_9 130.7(13) . . . . ?
P17_9 N47_9 C77_9 C107_9 12.5(17) . . . . ?
P17_9 N57_9 C27_9 C17_9 27.7(18) . . . . ?
P17_9 N57_9 C37_9 C47_9 72.3(13) . . . . ?
P17_9 N57_9 C37_9 C57_9 -47.5(13) . . . . ?
P17_9 N57_9 C37_9 C67_9 -166.6(11) . . . . ?
P17_9 N67_9 C117_9 C127_9 -152.3(15) . . . . ?
P17_9 N67_9 C137_9 C147_9 99.3(15) . . . . ?
N47_9 P17_9 N57_9 C27_9 -13.4(13) . . . . ?
N47_9 P17_9 N57_9 C37_9 -160.7(11) . . . . ?
N47_9 P17_9 N67_9 C117_9 -21.9(10) . . . . ?
N47_9 P17_9 N67_9 C137_9 107.5(8) . . . . ?
N47_9 C17_9 C27_9 N57_9 -31(2) . . . . ?
N57_9 P17_9 N47_9 C17_9 -6.4(14) . . . . ?
N57_9 P17_9 N47_9 C77_9 179.5(13) . . . . ?
N57_9 P17_9 N67_9 C117_9 75.3(10) . . . . ?
N57_9 P17_9 N67_9 C137_9 -155.2(8) . . . . ?
N67_9 P17_9 N47_9 C17_9 97.2(13) . . . . ?
N67_9 P17_9 N47_9 C77_9 -77.0(13) . . . . ?
N67_9 P17_9 N57_9 C27_9 -117.9(11) . . . . ?
N67_9 P17_9 N57_9 C37_9 94.8(10) . . . . ?
C17_9 N47_9 C77_9 C87_9 77.1(17) . . . . ?
C17_9 N47_9 C77_9 C97_9 -43.2(18) . . . . ?
C17_9 N47_9 C77_9 C107_9 -161.5(15) . . . . ?
C27_9 N57_9 C37_9 C47_9 -74.2(15) . . . . ?
C27_9 N57_9 C37_9 C57_9 166.0(13) . . . . ?
C27_9 N57_9 C37_9 C67_9 46.9(15) . . . . ?
C37_9 N57_9 C27_9 C17_9 178.9(13) . . . . ?
C77_9 N47_9 C17_9 C27_9 -161.9(14) . . . . ?
C117_9 N67_9 C137_9 C147_9 -133.8(15) . . . . ?
C137_9 N67_9 C117_9 C127_9 82.0(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.189 0.751 0.883 44.7 0.7 '1 C4,1 H8,1 O1'
2 0.189 0.749 0.383 44.7 0.7 '1 C4,1 H8,1 O1'
3 0.319 0.180 0.590 25.9 0.1 ?
4 0.319 0.320 0.090 25.9 0.1 ?
5 0.681 0.680 0.910 25.9 0.1 ?
6 0.681 0.820 0.410 25.9 0.1 ?
7 0.811 0.249 0.117 44.7 0.9 '1 C4,1 H8,1 O1'
8 0.811 0.251 0.617 44.7 0.9 '1 C4,1 H8,1 O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ab-b190_with-ether
_database_code_depnum_ccdc_archive 'CCDC 2248368'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H176 Ce K N16 O12 P4, C4 H10 O'
_chemical_formula_sum            'C84 H186 Ce K N16 O13 P4'
_chemical_formula_weight         1931.58
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.5497(14)
_cell_length_b                   18.8590(12)
_cell_length_c                   28.366(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.014(2)
_cell_angle_gamma                90
_cell_volume                     10512.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.6610
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.1253 after correction.
The Ratio of minimum to maximum transmission is 0.8307.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4172
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            265941
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16075
_reflns_number_total             17753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_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)'
_refine_diff_density_max         2.158
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00078(8)
_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   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         17753
_refine_ls_number_restraints     1443
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1296
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+247.5632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.2699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N1, N4}
{N2, N1}
2. Restrained distances
 O4S-C6S = O4S-C7S = O3S-C5S = O3S-C4S = O2S-C3S = O2S-C2S = O1S-C1S = O1S-
 C12S = O2-C11S = O2-C10S
 1.425 with sigma of 0.004
 C6S-C5S = C8S-C7S = C4S-C3S = C2S-C1S = C12S-C11S = C9S-C10S
 1.505 with sigma of 0.0002
 C6S-C5S = C4S-C3S = C2S-C1S = C12S-C11S
 1.505 with sigma of 0.002
 O5S-C8S = O5S-C9S
 1.425 with sigma of 0.004
 C9S-C10S
 1.505 with sigma of 0.002
 O1T-C3T = O1T-C1T
 1.425 with sigma of 0.002
 C2T-C1T = C4T-C3T
 1.505 with sigma of 0.002
 O2C_2-O3C_2
 -2.9 with sigma of 0.02
 O3C_2-O4C_2
 -2.9 with sigma of 0.02
 O4C_2-O5C_2
 -2.9 with sigma of 0.02
 C9C_2-C10C_2
 1.503 with sigma of 0.02
 O4C_3-O5C_3
 -2.9 with sigma of 0.004
 O5C_3-O6C_3
 -2.9 with sigma of 0.02
 C54_10-C53_10 = C12_4-C11_4 = C14_4-C13_4 = C56_10-C55_10 = C14_9-C13_9 =
 C28_8-C27_8
 1.525 with sigma of 0.002
 C12_5-C11_5 = C14_5-C13_5
 1.527 with sigma of 0.002
 N11_7-C29_7 = N12_7-C30_7
 1.464 with sigma of 0.02
 C30_7-C29_7
 1.535 with sigma of 0.02
 C33_7-C31_7 = C31_7-C32_7 = C34_7-C31_7 = C37_7-C35_7 = C36_7-C35_7 = C38_7-
 C35_7
 1.527 with sigma of 0.02
 K1B-O3C_3 \\sim K1A-O3C_2
 with sigma of 0.02
 K1B-O2C_3 \\sim K1A-O2C_2
 with sigma of 0.02
 O2-C10S \\sim O2-C11S
 with sigma of 0.002
 C2_4-C1_4 \\sim C44_10-C43_10
 with sigma of 0.002
 N6_5-C3_5 \\sim N5_5-C7_5
 with sigma of 0.002
 C42_7-C41_7 \\sim C40_7-C39_7
 with sigma of 0.02
 C18_8-C17_8 \\sim C7_9-C10_9 \\sim C20_8-C17_8 \\sim C8_9-C7_9 \\sim C9_9-C7_9
\\sim C19_8-C17_8
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(K1A) \\sim Ueq, Uanis(K1B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C7S) \\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(O5S) \\sim Ueq, Uanis(C10S)
\\sim Ueq, Uanis(O4S) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C11S) \\sim Ueq,
Uanis(C12S) \\sim Ueq, Uanis(O1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S)
\\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq,
Uanis(O3S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(C6S) \\sim Ueq, Uanis(C5S) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C3C_2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(P1_4) \\sim Ueq, Uanis(P4_10) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C44_10) \\sim Ueq, Uanis(C1_4) \\sim Ueq, Uanis(C2_4) \\sim Ueq,
Uanis(C43_10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4_4) \\sim Ueq, Uanis(C46_10) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C54_10) \\sim Ueq, Uanis(C12_4) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C42_7) \\sim Ueq, Uanis(C41_7) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N9_8) \\sim Ueq, Uanis(N5_9) \\sim Ueq, Uanis(N8_8) \\sim Ueq,
Uanis(N6_9) \\sim Ueq, Uanis(P2_8) \\sim Ueq, Uanis(P1_9) \\sim Ueq,
Uanis(C10_9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C7_9) \\sim Ueq, Uanis(C3_9) \\sim Ueq, Uanis(C2_9) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(K1A) = Uanis(K1B)
Uanis(O1C_2) = Uanis(O1C_3)
Uanis(O2C_2) = Uanis(O2C_3)
Uanis(O3C_2) = Uanis(O3C_3)
Uanis(O4C_2) = Uanis(O4C_3)
Uanis(O6C_2) = Uanis(O6C_3)
Uanis(C7C_2) = Uanis(C6C_3) = Uanis(C7C_3) = Uanis(C8C_2)
Uanis(N1_4) = Uanis(N4_10)
Uanis(N14_10) = Uanis(N5_4)
Uanis(N15_10) = Uanis(N6_4)
Uanis(N16_10) = Uanis(N7_4)
Uanis(C1_4) = Uanis(C44_10)
Uanis(C43_10) = Uanis(C2_4)
Uanis(C3_4) = Uanis(C45_10)
Uanis(C5_4) = Uanis(C48_10)
Uanis(C47_10) = Uanis(C6_4)
Uanis(C7_4) = Uanis(C49_10)
Uanis(C49_10) = Uanis(C7_4)
Uanis(C8_4) = Uanis(C52_10)
Uanis(C9_4) = Uanis(C51_10)
Uanis(C10_4) = Uanis(C50_10)
Uanis(C11_4) = Uanis(C53_10)
Uanis(C12_4) = Uanis(C54_10)
Uanis(C55_10) = Uanis(C13_4)
Uanis(C14_4) = Uanis(C56_10)
Uanis(P2_8) = Uanis(P1_9)
Uanis(N2_8) = Uanis(N1_9)
Uanis(N9_8) = Uanis(N5_9)
Uanis(N8_8) = Uanis(N6_9)
Uanis(N10_8) = Uanis(N7_9)
Uanis(C15_8) = Uanis(C1_9)
Uanis(C16_8) = Uanis(C2_9)
Uanis(C21_8) = Uanis(C3_9)
Uanis(C24_8) = Uanis(C4_9)
Uanis(C23_8) = Uanis(C5_9)
Uanis(C22_8) = Uanis(C6_9)
Uanis(C17_8) = Uanis(C7_9)
Uanis(C20_8) = Uanis(C8_9)
Uanis(C19_8) = Uanis(C9_9)
Uanis(C18_8) = Uanis(C10_9)
Uanis(C25_8) = Uanis(C11_9)
Uanis(C26_8) = Uanis(C12_9)
Uanis(C27_8) = Uanis(C13_9)
Uanis(C28_8) = Uanis(C14_9)
4. Rigid body (RIGU) restrains
 C10C_2, K1A, O1C_2, O5C_2, O6C_2, O2C_2, O4C_2, O3C_2, C1C_2, C12C_2, C8C_2,
 C9C_2, C11C_2, C2C_2, C3C_2, C6C_2, C7C_2, C4C_2, C5C_2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O3S, C6S, O4S, C8S, C7S, C3S, C4S, C5S, O2S, O1S, O2, C1S, C12S, C2S, C11S,
 C9S, O5S, C10S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2T, O1T, C1T, C3T, C4T
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1C_3, O2C_3, O3C_3, O4C_3, O5C_3, O6C_3, C1C_3, C2C_3, C3C_3, C4C_3, C5C_3,
 C6C_3, C7C_3, C8C_3, C9C_3, C10C_3, C11C_3, C12C_3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
5. Same fragment restrains
6. Others
 Fixed Sof: K1A(0.5) K1B(0.5) O1C(0.5) O2C(0.5) O3C(0.5) O4C(0.5) O5C(0.5)
 O6C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C2C(0.5) H2CA(0.5) H2CB(0.5) C3C(0.5)
 H3CA(0.5) H3CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5) C5C(0.5) H5CA(0.5) H5CB(0.5)
 C6C(0.5) H6CA(0.5) H6CB(0.5) C7C(0.5) H7CA(0.5) H7CB(0.5) C8C(0.5) H8CA(0.5)
 H8CB(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5) C10C(0.5) H10A(0.5) H10B(0.5) C11C(0.5)
 H11A(0.5) H11B(0.5) C12C(0.5) H12A(0.5) H12B(0.5) O1C(0.5) O2C(0.5) O3C(0.5)
 O4C(0.5) O5C(0.5) O6C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C2C(0.5) H2CA(0.5)
 H2CB(0.5) C3C(0.5) H3CA(0.5) H3CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5) C5C(0.5)
 H5CA(0.5) H5CB(0.5) C6C(0.5) H6CA(0.5) H6CB(0.5) C7C(0.5) H7CA(0.5) H7CB(0.5)
 C8C(0.5) H8CA(0.5) H8CB(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5) C10C(0.5) H10A(0.5)
 H10B(0.5) C11C(0.5) H11A(0.5) H11B(0.5) C12C(0.5) H12A(0.5) H12B(0.5) P1(0.5)
 N1(0.5) N5(0.5) N6(0.5) N7(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) P2(0.5)
 N2(0.5) N9(0.5) N8(0.5) N10(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C21(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C17(0.5)
 C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) P1(0.5) N1(0.5) N5(0.5) N6(0.5) N7(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) P4(0.5) N4(0.5) N14(0.5) N15(0.5) N16(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C45(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 H47C(0.5) C49(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6S(H6SA,H6SB), C1S(H1SA,H1SB), C12S(H12A,H12B), C8S(H8SA,H8SB), C2S(H2SA,
 H2SB), C7S(H7SA,H7SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB),
 C11S(H11A,H11B), C9S(H9SA,H9SB), C10S(H10A,H10B), C1T(H1TA,H1TB), C3T(H3TA,
 H3TB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB),
 C5C(H5CA,H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB),
  C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B), C1C(H1CA,H1CB), C2C(H2CA,
 H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB),
 C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB), C10C(H10A,H10B), C11C(H11A,
 H11B), C12C(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,
 H13B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,H13B), C29(H29A,
 H29B), C30(H30A,H30B), C39(H39A,H39B), C41(H41A,H41B), C15(H15A,H15B),
 C16(H16A,H16B), C25(H25A,H25B), C27(H27A,H27B), C1(H1A,H1B), C2(H2A,H2B),
 C11(H11A,H11B), C13(H13A,H13B), C44(H44A,H44B), C43(H43A,H43B), C53(H53A,H53B),
  C55(H55A,H55B)
7.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C42(H42A,H42B,H42C),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C51(H51A,H51B,
 H51C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
7.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C2T(H2TA,H2TB,H2TC), C4(H4A,H4B,H4C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C),
  C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C24(H24A,H24B,H24C), C23(H23A,
 H23B,H23C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C),
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73271(3) 0.21563(3) 0.31303(2) 0.02108(18) Uani 1 1 d . . . . .
K1A K 0.3222(4) 0.2030(3) 0.4138(3) 0.0310(9) Uani 0.5 1 d D U P A 1
K1B K 0.3358(4) 0.1913(4) 0.4168(3) 0.0310(9) Uani 0.5 1 d D U P A 2
O2S O 0.1743(5) 0.1640(5) 0.4894(4) 0.076(3) Uani 1 1 d D U . . .
O1S O 0.2132(5) 0.1158(6) 0.4042(3) 0.080(3) Uani 1 1 d D U . . .
O2 O 0.2001(6) 0.2436(5) 0.3528(5) 0.103(3) Uani 1 1 d D U . . .
O3S O 0.1618(7) 0.3192(4) 0.5184(4) 0.101(3) Uani 1 1 d D U . . .
C6S C 0.1758(8) 0.4420(5) 0.5049(3) 0.101(4) Uani 1 1 d D U . . .
H6SA H 0.128533 0.442490 0.482762 0.122 Uiso 1 1 calc R U . . .
H6SB H 0.183226 0.488038 0.522382 0.122 Uiso 1 1 calc R U . . .
O4S O 0.2195(7) 0.4403(7) 0.4744(5) 0.123(4) Uani 1 1 d D U . . .
C1S C 0.1951(4) 0.0720(6) 0.4393(3) 0.087(3) Uani 1 1 d D U . . .
H1SA H 0.236939 0.060919 0.466211 0.105 Uiso 1 1 calc R U . . .
H1SB H 0.176849 0.026719 0.423162 0.105 Uiso 1 1 calc R U . . .
C12S C 0.1586(5) 0.1151(4) 0.3596(3) 0.093(3) Uani 1 1 d D U . . .
H12A H 0.114243 0.123668 0.365735 0.111 Uiso 1 1 calc R U . . .
H12B H 0.156635 0.069728 0.341624 0.111 Uiso 1 1 calc R U . . .
C8S C 0.1725(11) 0.4467(5) 0.3890(3) 0.125(4) Uani 1 1 d D U . . .
H8SA H 0.123684 0.441836 0.386582 0.150 Uiso 1 1 calc R U . . .
H8SB H 0.173676 0.481111 0.362860 0.150 Uiso 1 1 calc R U . . .
C2S C 0.1437(4) 0.1034(6) 0.4617(3) 0.086(3) Uani 1 1 d D U . . .
H2SA H 0.102085 0.117350 0.435486 0.103 Uiso 1 1 calc R U . . .
H2SB H 0.130953 0.068409 0.483456 0.103 Uiso 1 1 calc R U . . .
C7S C 0.1989(12) 0.4904(5) 0.4351(3) 0.123(4) Uani 1 1 d D U . . .
H7SA H 0.237900 0.519875 0.433221 0.148 Uiso 1 1 calc R U . . .
H7SB H 0.162756 0.521812 0.439846 0.148 Uiso 1 1 calc R U . . .
C3S C 0.1318(6) 0.1905(4) 0.5171(4) 0.087(3) Uani 1 1 d D U . . .
H3SA H 0.126540 0.153269 0.540354 0.104 Uiso 1 1 calc R U . . .
H3SB H 0.086146 0.200619 0.494332 0.104 Uiso 1 1 calc R U . . .
C4S C 0.1589(9) 0.2567(4) 0.5458(4) 0.099(3) Uani 1 1 d D U . . .
H4SA H 0.130488 0.266882 0.567774 0.118 Uiso 1 1 calc R U . . .
H4SB H 0.205498 0.246455 0.567156 0.118 Uiso 1 1 calc R U . . .
C5S C 0.1791(10) 0.3855(4) 0.5430(3) 0.106(4) Uani 1 1 d D U . . .
H5SA H 0.225516 0.383267 0.566326 0.128 Uiso 1 1 calc R U . . .
H5SB H 0.146817 0.396755 0.561949 0.128 Uiso 1 1 calc R U . . .
C11S C 0.1782(7) 0.1758(4) 0.3321(4) 0.109(4) Uani 1 1 d D U . . .
H11A H 0.214936 0.157704 0.319205 0.131 Uiso 1 1 calc R U . A 1
H11B H 0.138503 0.184544 0.302988 0.131 Uiso 1 1 calc R U . A 1
C9S C 0.1739(9) 0.3262(4) 0.3990(4) 0.130(6) Uani 1 1 d D . . . .
H9SA H 0.143288 0.342829 0.417996 0.156 Uiso 1 1 calc R U . . .
H9SB H 0.216954 0.309407 0.422384 0.156 Uiso 1 1 calc R U . . .
O5S O 0.1864(9) 0.3814(6) 0.3686(5) 0.139(4) Uani 1 1 d D U . . .
C10S C 0.1407(6) 0.2683(4) 0.3637(4) 0.128(4) Uani 1 1 d D U . . .
H10A H 0.120008 0.231346 0.379609 0.153 Uiso 1 1 calc R U . . .
H10B H 0.106207 0.286877 0.334151 0.153 Uiso 1 1 calc R U . . .
O1T O 1.0551(6) 0.2851(8) 0.6371(4) 0.097(4) Uani 1 1 d D . . . .
C1T C 0.9833(6) 0.2946(11) 0.6187(7) 0.102(6) Uani 1 1 d D . . . .
H1TA H 0.966110 0.323220 0.641752 0.122 Uiso 1 1 calc R U . . .
H1TB H 0.959446 0.248385 0.613263 0.122 Uiso 1 1 calc R U . . .
C4T C 1.1479(9) 0.2442(13) 0.7033(9) 0.124(8) Uani 1 1 d D . . . .
H4TA H 1.162541 0.206123 0.685264 0.186 Uiso 1 1 calc R U . . .
H4TB H 1.160973 0.232594 0.738523 0.186 Uiso 1 1 calc R U . . .
H4TC H 1.169633 0.288792 0.698514 0.186 Uiso 1 1 calc R U . . .
C2T C 0.9741(13) 0.3331(16) 0.5707(8) 0.164(13) Uani 1 1 d D . . . .
H2TA H 0.975038 0.298987 0.544912 0.246 Uiso 1 1 calc R U . . .
H2TB H 1.010900 0.367640 0.574477 0.246 Uiso 1 1 calc R U . . .
H2TC H 0.930224 0.357911 0.561574 0.246 Uiso 1 1 calc R U . . .
C3T C 1.0718(9) 0.2522(11) 0.6844(5) 0.100(6) Uani 1 1 d D . . . .
H3TA H 1.049720 0.205137 0.681812 0.120 Uiso 1 1 calc R U . . .
H3TB H 1.055253 0.281743 0.707375 0.120 Uiso 1 1 calc R U . . .
O1C_2 O 0.3426(7) 0.1908(6) 0.3202(4) 0.0555(19) Uani 0.5 1 d D . P A 1
O2C_2 O 0.3733(6) 0.0726(6) 0.3828(4) 0.0512(17) Uani 0.5 1 d D . P A 1
O3C_2 O 0.3550(6) 0.0762(5) 0.4772(4) 0.0461(18) Uani 0.5 1 d D . P A 1
O4C_2 O 0.3618(6) 0.2091(5) 0.5222(4) 0.051(2) Uani 0.5 1 d D . P A 1
O5C_2 O 0.3513(7) 0.3359(5) 0.4638(4) 0.0531(17) Uani 0.5 1 d D . P A 1
O6C_2 O 0.3793(7) 0.3180(6) 0.3733(4) 0.0580(19) Uani 0.5 1 d D . P A 1
C1C_2 C 0.3665(10) 0.1258(6) 0.3058(6) 0.053(2) Uani 0.5 1 d D . P A 1
H1CA_2 H 0.416814 0.125307 0.315579 0.063 Uiso 0.5 1 calc R U P A 1
H1CB_2 H 0.349194 0.119822 0.269593 0.063 Uiso 0.5 1 calc R U P A 1
C2C_2 C 0.3408(9) 0.0671(8) 0.3312(4) 0.053(2) Uani 0.5 1 d D . P A 1
H2CA_2 H 0.290814 0.071040 0.324397 0.064 Uiso 0.5 1 calc R U P A 1
H2CB_2 H 0.351120 0.020596 0.318894 0.064 Uiso 0.5 1 calc R U P A 1
C3C_2 C 0.3596(10) 0.0118(7) 0.4082(5) 0.0517(19) Uani 0.5 1 d D U P A 1
H3CA_2 H 0.378003 -0.030985 0.396429 0.062 Uiso 0.5 1 calc R U P A 1
H3CB_2 H 0.309767 0.005746 0.401017 0.062 Uiso 0.5 1 calc R U P A 1
C4C_2 C 0.3916(9) 0.0199(8) 0.4630(5) 0.049(2) Uani 0.5 1 d D . P A 1
H4CA_2 H 0.387042 -0.024419 0.480469 0.059 Uiso 0.5 1 calc R U P A 1
H4CB_2 H 0.440430 0.031915 0.470541 0.059 Uiso 0.5 1 calc R U P A 1
C5C_2 C 0.3781(9) 0.0875(8) 0.5291(4) 0.049(2) Uani 0.5 1 d D . P A 1
H5CA_2 H 0.427431 0.098373 0.539395 0.058 Uiso 0.5 1 calc R U P A 1
H5CB_2 H 0.371049 0.043980 0.546511 0.058 Uiso 0.5 1 calc R U P A 1
C6C_2 C 0.3398(9) 0.1479(6) 0.5427(6) 0.052(2) Uani 0.5 1 d D . P A 1
H6CA_2 H 0.290092 0.141030 0.528654 0.062 Uiso 0.5 1 calc R U P A 1
H6CB_2 H 0.350664 0.152290 0.578993 0.062 Uiso 0.5 1 calc R U P A 1
C7C_2 C 0.3255(8) 0.2709(5) 0.5289(5) 0.0527(18) Uani 0.5 1 d D . P A 1
H7CA_2 H 0.324360 0.274443 0.563451 0.063 Uiso 0.5 1 calc R U P A 1
H7CB_2 H 0.278130 0.269485 0.506948 0.063 Uiso 0.5 1 calc R U P A 1
C8C_2 C 0.3637(10) 0.3332(9) 0.5159(4) 0.0527(18) Uani 0.5 1 d D . P A 1
H8CA_2 H 0.348251 0.377882 0.527563 0.063 Uiso 0.5 1 calc R U P A 1
H8CB_2 H 0.413056 0.327920 0.532328 0.063 Uiso 0.5 1 calc R U P A 1
C9C_2 C 0.3974(10) 0.3822(10) 0.4500(6) 0.055(2) Uani 0.5 1 d D . P A 1
H9CA_2 H 0.444375 0.363476 0.461768 0.066 Uiso 0.5 1 calc R U P A 1
H9CB_2 H 0.396473 0.429928 0.464397 0.066 Uiso 0.5 1 calc R U P A 1
C10C_2 C 0.3735(12) 0.3858(7) 0.3937(5) 0.055(3) Uani 0.5 1 d D . P A 1
H10A_2 H 0.325479 0.401709 0.382460 0.066 Uiso 0.5 1 calc R U P A 1
H10B_2 H 0.401395 0.420695 0.382143 0.066 Uiso 0.5 1 calc R U P A 1
C11C_2 C 0.3510(12) 0.3184(8) 0.3211(4) 0.061(3) Uani 0.5 1 d D . P A 1
H11A_2 H 0.368773 0.359279 0.306703 0.073 Uiso 0.5 1 calc R U P A 1
H11B_2 H 0.300858 0.322339 0.312109 0.073 Uiso 0.5 1 calc R U P A 1
C12C_2 C 0.3711(11) 0.2497(6) 0.3017(7) 0.060(3) Uani 0.5 1 d D . P A 1
H12A_2 H 0.354770 0.249761 0.265235 0.072 Uiso 0.5 1 calc R U P A 1
H12B_2 H 0.421305 0.245517 0.311909 0.072 Uiso 0.5 1 calc R U P A 1
O1C_3 O 0.3434(7) 0.1415(6) 0.3227(4) 0.0555(19) Uani 0.5 1 d D . P A 2
O2C_3 O 0.3832(6) 0.0502(5) 0.4043(4) 0.0512(17) Uani 0.5 1 d D . P A 2
O3C_3 O 0.3701(6) 0.0915(5) 0.4963(4) 0.0461(18) Uani 0.5 1 d D . P A 2
O4C_3 O 0.3779(6) 0.2367(5) 0.5170(3) 0.051(2) Uani 0.5 1 d D . P A 2
O5C_3 O 0.3585(6) 0.3373(5) 0.4373(4) 0.044(4) Uani 0.5 1 d D . P A 2
O6C_3 O 0.3770(7) 0.2831(6) 0.3499(4) 0.0580(19) Uani 0.5 1 d D . P A 2
C1C_3 C 0.3706(9) 0.0726(6) 0.3201(6) 0.052(5) Uani 0.5 1 d D . P A 2
H1CA_3 H 0.420895 0.074683 0.328997 0.062 Uiso 0.5 1 calc R U P A 2
H1CB_3 H 0.353116 0.053420 0.286210 0.062 Uiso 0.5 1 calc R U P A 2
C2C_3 C 0.3487(10) 0.0267(8) 0.3557(4) 0.054(5) Uani 0.5 1 d D . P A 2
H2CA_3 H 0.298829 0.030305 0.349684 0.064 Uiso 0.5 1 calc R U P A 2
H2CB_3 H 0.360133 -0.023495 0.351589 0.064 Uiso 0.5 1 calc R U P A 2
C3C_3 C 0.3717(9) 0.0022(8) 0.4399(4) 0.051(4) Uani 0.5 1 d D . P A 2
H3CA_3 H 0.389856 -0.045117 0.435463 0.061 Uiso 0.5 1 calc R U P A 2
H3CB_3 H 0.322218 -0.002481 0.435064 0.061 Uiso 0.5 1 calc R U P A 2
C4C_3 C 0.4060(9) 0.0286(7) 0.4914(5) 0.060(6) Uani 0.5 1 d D . P A 2
H4CA_3 H 0.402861 -0.007155 0.516211 0.072 Uiso 0.5 1 calc R U P A 2
H4CB_3 H 0.454625 0.039116 0.495724 0.072 Uiso 0.5 1 calc R U P A 2
C5C_3 C 0.3957(8) 0.1205(7) 0.5446(4) 0.039(3) Uani 0.5 1 d D . P A 2
H5CA_3 H 0.444912 0.130672 0.551685 0.047 Uiso 0.5 1 calc R U P A 2
H5CB_3 H 0.389904 0.085784 0.569238 0.047 Uiso 0.5 1 calc R U P A 2
C6C_3 C 0.3584(10) 0.1875(6) 0.5484(6) 0.0527(18) Uani 0.5 1 d D . P A 2
H6CA_3 H 0.308578 0.179565 0.537337 0.063 Uiso 0.5 1 calc R U P A 2
H6CB_3 H 0.371557 0.204963 0.582836 0.063 Uiso 0.5 1 calc R U P A 2
C7C_3 C 0.3418(9) 0.3018(5) 0.5141(6) 0.0527(18) Uani 0.5 1 d D . P A 2
H7CA_3 H 0.343788 0.319036 0.547414 0.063 Uiso 0.5 1 calc R U P A 2
H7CB_3 H 0.293530 0.295662 0.494749 0.063 Uiso 0.5 1 calc R U P A 2
C8C_3 C 0.3769(10) 0.3537(9) 0.4886(4) 0.059(5) Uani 0.5 1 d D . P A 2
H8CA_3 H 0.362970 0.402806 0.493318 0.071 Uiso 0.5 1 calc R U P A 2
H8CB_3 H 0.426913 0.350180 0.502953 0.071 Uiso 0.5 1 calc R U P A 2
C9C_3 C 0.3988(10) 0.3749(10) 0.4125(5) 0.058(6) Uani 0.5 1 d D . P A 2
H9CA_3 H 0.447028 0.359936 0.424878 0.069 Uiso 0.5 1 calc R U P A 2
H9CB_3 H 0.396237 0.426602 0.417831 0.069 Uiso 0.5 1 calc R U P A 2
C10C_3 C 0.3697(14) 0.3569(6) 0.3578(6) 0.078(8) Uani 0.5 1 d D . P A 2
H10A_3 H 0.320886 0.369964 0.346424 0.094 Uiso 0.5 1 calc R U P A 2
H10B_3 H 0.393776 0.384600 0.338437 0.094 Uiso 0.5 1 calc R U P A 2
C11C_3 C 0.3441(12) 0.2645(8) 0.3000(4) 0.069(7) Uani 0.5 1 d D . P A 2
H11A_3 H 0.357502 0.297788 0.277457 0.083 Uiso 0.5 1 calc R U P A 2
H11B_3 H 0.294042 0.266863 0.293222 0.083 Uiso 0.5 1 calc R U P A 2
C12C_3 C 0.3656(11) 0.1900(6) 0.2921(6) 0.055(5) Uani 0.5 1 d D . P A 2
H12A_3 H 0.345850 0.176500 0.257104 0.067 Uiso 0.5 1 calc R U P A 2
H12B_3 H 0.415801 0.187878 0.300011 0.067 Uiso 0.5 1 calc R U P A 2
P1_4 P 0.6691(5) 0.2521(5) 0.4266(3) 0.014(3) Uani 0.5 1 d D U P B 2
N1_4 N 0.6934(4) 0.2372(5) 0.3807(3) 0.0363(14) Uani 0.5 1 d D . P B 2
N5_4 N 0.7221(9) 0.2406(7) 0.4842(5) 0.0403(12) Uani 0.5 1 d D . P B 2
N6_4 N 0.6530(8) 0.3375(7) 0.4400(5) 0.0394(11) Uani 0.5 1 d D . P B 2
N7_4 N 0.5992(9) 0.2056(10) 0.4268(6) 0.0360(12) Uani 0.5 1 d D . P B 2
C1_4 C 0.7041(11) 0.3650(7) 0.4805(7) 0.041(2) Uani 0.5 1 d D U P B 2
H1A_4 H 0.684348 0.399482 0.498790 0.049 Uiso 0.5 1 calc R U P B 2
H1B_4 H 0.739434 0.389289 0.469113 0.049 Uiso 0.5 1 calc R U P B 2
C2_4 C 0.7343(16) 0.3030(8) 0.5130(6) 0.043(2) Uani 0.5 1 d D U P B 2
H2A_4 H 0.783906 0.310137 0.527574 0.052 Uiso 0.5 1 calc R U P B 2
H2B_4 H 0.713369 0.298981 0.540184 0.052 Uiso 0.5 1 calc R U P B 2
C3_4 C 0.6121(8) 0.3858(8) 0.4026(5) 0.0415(14) Uani 0.5 1 d D . P B 2
C4_4 C 0.5532(11) 0.3479(11) 0.3658(8) 0.042(2) Uani 0.5 1 d D U P B 2
H4A_4 H 0.571210 0.312215 0.347823 0.063 Uiso 0.5 1 calc R U P B 2
H4B_4 H 0.526009 0.382524 0.342414 0.063 Uiso 0.5 1 calc R U P B 2
H4C_4 H 0.524575 0.324767 0.383430 0.063 Uiso 0.5 1 calc R U P B 2
C5_4 C 0.6549(10) 0.4174(12) 0.3734(7) 0.0433(17) Uani 0.5 1 d D . P B 2
H5A_4 H 0.627098 0.449630 0.348473 0.065 Uiso 0.5 1 calc R U P B 2
H5B_4 H 0.692824 0.443722 0.395487 0.065 Uiso 0.5 1 calc R U P B 2
H5C_4 H 0.672849 0.379445 0.357117 0.065 Uiso 0.5 1 calc R U P B 2
C6_4 C 0.5805(11) 0.4440(10) 0.4267(7) 0.0426(19) Uani 0.5 1 d D . P B 2
H6A_4 H 0.553318 0.475855 0.401206 0.064 Uiso 0.5 1 calc R U P B 2
H6B_4 H 0.551229 0.422276 0.444489 0.064 Uiso 0.5 1 calc R U P B 2
H6C_4 H 0.616732 0.471064 0.449904 0.064 Uiso 0.5 1 calc R U P B 2
C7_4 C 0.7557(7) 0.1745(7) 0.5049(5) 0.0414(14) Uani 0.5 1 d D . P B 2
C8_4 C 0.7406(13) 0.1156(8) 0.4661(7) 0.043(2) Uani 0.5 1 d D . P B 2
H8A_4 H 0.763666 0.071953 0.480831 0.065 Uiso 0.5 1 calc R U P B 2
H8B_4 H 0.691430 0.107313 0.454285 0.065 Uiso 0.5 1 calc R U P B 2
H8C_4 H 0.757126 0.129774 0.438401 0.065 Uiso 0.5 1 calc R U P B 2
C9_4 C 0.7301(10) 0.1485(11) 0.5474(6) 0.0438(18) Uani 0.5 1 d D . P B 2
H9A_4 H 0.753378 0.104198 0.560547 0.066 Uiso 0.5 1 calc R U P B 2
H9B_4 H 0.739731 0.184411 0.573449 0.066 Uiso 0.5 1 calc R U P B 2
H9C_4 H 0.680980 0.140109 0.535325 0.066 Uiso 0.5 1 calc R U P B 2
C10_4 C 0.8329(7) 0.1844(11) 0.5226(7) 0.045(2) Uani 0.5 1 d D . P B 2
H10A_4 H 0.854545 0.139684 0.536307 0.067 Uiso 0.5 1 calc R U P B 2
H10B_4 H 0.849094 0.198699 0.494789 0.067 Uiso 0.5 1 calc R U P B 2
H10C_4 H 0.844398 0.221231 0.548088 0.067 Uiso 0.5 1 calc R U P B 2
C11_4 C 0.5603(10) 0.1669(9) 0.3841(6) 0.0383(18) Uani 0.5 1 d D . P B 2
H11A_4 H 0.578054 0.178846 0.356183 0.046 Uiso 0.5 1 calc R U P B 2
H11B_4 H 0.512577 0.183759 0.375403 0.046 Uiso 0.5 1 calc R U P B 2
C12_4 C 0.5601(14) 0.0864(8) 0.3891(8) 0.040(2) Uani 0.5 1 d D U P B 2
H12A_4 H 0.532211 0.065502 0.358171 0.060 Uiso 0.5 1 calc R U P B 2
H12B_4 H 0.606755 0.068549 0.396603 0.060 Uiso 0.5 1 calc R U P B 2
H12C_4 H 0.541079 0.073476 0.415882 0.060 Uiso 0.5 1 calc R U P B 2
C13_4 C 0.5832(8) 0.1964(12) 0.4725(5) 0.037(4) Uani 0.5 1 d D . P B 2
H13A_4 H 0.584706 0.244291 0.487110 0.044 Uiso 0.5 1 calc R U P B 2
H13B_4 H 0.621465 0.169452 0.494504 0.044 Uiso 0.5 1 calc R U P B 2
C14_4 C 0.5183(9) 0.1616(15) 0.4768(8) 0.055(4) Uani 0.5 1 d D . P B 2
H14A_4 H 0.518615 0.161364 0.511454 0.082 Uiso 0.5 1 calc R U P B 2
H14B_4 H 0.478691 0.188288 0.457192 0.082 Uiso 0.5 1 calc R U P B 2
H14C_4 H 0.515793 0.112750 0.464655 0.082 Uiso 0.5 1 calc R U P B 2
P1_5 P 0.84723(13) 0.36949(16) 0.30363(9) 0.0325(6) Uani 1 1 d D . . . .
N1_5 N 0.7869(4) 0.3192(5) 0.3014(3) 0.0439(15) Uani 1 1 d D . . . .
N6_5 N 0.9218(5) 0.3612(6) 0.3489(3) 0.0512(13) Uani 1 1 d D . . . .
N5_5 N 0.8883(4) 0.3636(5) 0.2593(3) 0.0512(12) Uani 1 1 d D . . . .
N7_5 N 0.8275(5) 0.4559(5) 0.3057(3) 0.0512(13) Uani 1 1 d D . . . .
C1_5 C 0.9527(6) 0.3315(8) 0.2770(4) 0.062(3) Uani 1 1 d D . . . .
H1A_5 H 0.984633 0.352125 0.260478 0.074 Uiso 1 1 calc R U . . .
H1B_5 H 0.949258 0.279883 0.270364 0.074 Uiso 1 1 calc R U . . .
C2_5 C 0.9778(6) 0.3450(10) 0.3315(4) 0.069(3) Uani 1 1 d D . . . .
H2A_5 H 1.001582 0.302394 0.348677 0.083 Uiso 1 1 calc R U . . .
H2B_5 H 1.010426 0.384987 0.338403 0.083 Uiso 1 1 calc R U . . .
C7_5 C 0.8511(5) 0.3571(7) 0.2069(3) 0.0546(14) Uani 1 1 d D . . . .
C10_5 C 0.7855(6) 0.4003(8) 0.1932(4) 0.0580(17) Uani 1 1 d D . . . .
H10A_5 H 0.754518 0.381474 0.210662 0.087 Uiso 1 1 calc R U . . .
H10B_5 H 0.763779 0.397353 0.157577 0.087 Uiso 1 1 calc R U . . .
H10C_5 H 0.796005 0.449969 0.202630 0.087 Uiso 1 1 calc R U . . .
C9_5 C 0.8309(7) 0.2815(7) 0.1944(4) 0.0612(18) Uani 1 1 d D . . . .
H9A_5 H 0.871803 0.252140 0.200345 0.092 Uiso 1 1 calc R U . . .
H9B_5 H 0.804355 0.278224 0.159609 0.092 Uiso 1 1 calc R U . . .
H9C_5 H 0.803252 0.264833 0.215080 0.092 Uiso 1 1 calc R U . . .
C8_5 C 0.8943(6) 0.3851(8) 0.1750(4) 0.0554(17) Uani 1 1 d D . . . .
H8A_5 H 0.909594 0.433390 0.185406 0.083 Uiso 1 1 calc R U . . .
H8B_5 H 0.866987 0.385481 0.140358 0.083 Uiso 1 1 calc R U . . .
H8C_5 H 0.933982 0.354307 0.179043 0.083 Uiso 1 1 calc R U . . .
C3_5 C 0.9284(4) 0.3515(5) 0.4013(3) 0.0532(14) Uani 1 1 d D . . . .
C6_5 C 0.8680(5) 0.3842(7) 0.4146(4) 0.0562(18) Uani 1 1 d D . . . .
H6A_5 H 0.867972 0.435637 0.409877 0.084 Uiso 1 1 calc R U . . .
H6B_5 H 0.871654 0.373625 0.449085 0.084 Uiso 1 1 calc R U . . .
H6C_5 H 0.825526 0.364132 0.393242 0.084 Uiso 1 1 calc R U . . .
C5_5 C 0.9926(5) 0.3879(8) 0.4334(4) 0.0592(19) Uani 1 1 d D . . . .
H5A_5 H 1.032393 0.369918 0.424748 0.089 Uiso 1 1 calc R U . . .
H5B_5 H 0.997777 0.377976 0.468196 0.089 Uiso 1 1 calc R U . . .
H5C_5 H 0.988863 0.439235 0.427757 0.089 Uiso 1 1 calc R U . . .
C4_5 C 0.9301(6) 0.2726(6) 0.4138(4) 0.0561(16) Uani 1 1 d D . . . .
H4A_5 H 0.885264 0.251683 0.398362 0.084 Uiso 1 1 calc R U . . .
H4B_5 H 0.941940 0.266676 0.449645 0.084 Uiso 1 1 calc R U . . .
H4C_5 H 0.964227 0.248793 0.401425 0.084 Uiso 1 1 calc R U . . .
C11_5 C 0.7578(6) 0.4792(6) 0.2951(4) 0.051(2) Uani 1 1 d D . . . .
H11A_5 H 0.729858 0.438501 0.299710 0.061 Uiso 1 1 calc R U . . .
H11B_5 H 0.741454 0.493186 0.259971 0.061 Uiso 1 1 calc R U . . .
C12_5 C 0.7458(7) 0.5409(6) 0.3263(5) 0.058(3) Uani 1 1 d D . . . .
H12A_5 H 0.767295 0.583801 0.318266 0.086 Uiso 1 1 calc R U . . .
H12B_5 H 0.765635 0.529679 0.361352 0.086 Uiso 1 1 calc R U . . .
H12C_5 H 0.696801 0.548922 0.319458 0.086 Uiso 1 1 calc R U . . .
C13_5 C 0.8788(6) 0.5088(6) 0.3078(6) 0.077(3) Uani 1 1 d D . . . .
H13A_5 H 0.921166 0.483014 0.308964 0.092 Uiso 1 1 calc R U . . .
H13B_5 H 0.887040 0.533181 0.339937 0.092 Uiso 1 1 calc R U . . .
C14_5 C 0.8705(9) 0.5667(10) 0.2689(8) 0.152(9) Uani 1 1 d D . . . .
H14A_5 H 0.875118 0.545923 0.238383 0.228 Uiso 1 1 calc R U . . .
H14B_5 H 0.905653 0.602950 0.280884 0.228 Uiso 1 1 calc R U . . .
H14C_5 H 0.825433 0.588466 0.262467 0.228 Uiso 1 1 calc R U . . .
P3_7 P 0.58411(13) 0.20404(14) 0.19403(8) 0.0240(5) Uani 1 1 d . . . . .
N3_7 N 0.6413(4) 0.1981(5) 0.2424(3) 0.0269(18) Uani 1 1 d . . . . .
N12_7 N 0.5525(4) 0.2841(4) 0.1702(3) 0.0300(19) Uani 1 1 d D . . . .
N11_7 N 0.5954(5) 0.1800(5) 0.1394(3) 0.035(2) Uani 1 1 d D . . . .
N13_7 N 0.5147(5) 0.1582(5) 0.1948(3) 0.034(2) Uani 1 1 d . . . . .
C29_7 C 0.5907(7) 0.2392(6) 0.1059(4) 0.051(3) Uani 1 1 d D . . . .
H29A_7 H 0.549581 0.234511 0.077218 0.061 Uiso 1 1 calc R U . . .
H29B_7 H 0.631158 0.240495 0.093661 0.061 Uiso 1 1 calc R U . . .
C30_7 C 0.5868(7) 0.3065(6) 0.1344(4) 0.050(3) Uani 1 1 d D . . . .
H30A_7 H 0.632837 0.325069 0.151097 0.060 Uiso 1 1 calc R U . . .
H30B_7 H 0.560279 0.343627 0.112270 0.060 Uiso 1 1 calc R U . . .
C35_7 C 0.6336(6) 0.1159(6) 0.1328(4) 0.048(3) Uani 1 1 d D . . . .
C36_7 C 0.6194(8) 0.0564(6) 0.1647(4) 0.051(3) Uani 1 1 d D . . . .
H36A_7 H 0.632265 0.071770 0.199208 0.076 Uiso 1 1 calc R U . . .
H36B_7 H 0.645915 0.014446 0.161592 0.076 Uiso 1 1 calc R U . . .
H36C_7 H 0.570779 0.044805 0.153813 0.076 Uiso 1 1 calc R U . . .
C38_7 C 0.7105(7) 0.1296(9) 0.1466(5) 0.064(4) Uani 1 1 d D . . . .
H38A_7 H 0.719213 0.170946 0.128410 0.095 Uiso 1 1 calc R U . . .
H38B_7 H 0.733286 0.087967 0.138050 0.095 Uiso 1 1 calc R U . . .
H38C_7 H 0.728089 0.138592 0.182083 0.095 Uiso 1 1 calc R U . . .
C37_7 C 0.6052(8) 0.0921(7) 0.0786(4) 0.059(4) Uani 1 1 d D . . . .
H37A_7 H 0.557289 0.078808 0.071834 0.089 Uiso 1 1 calc R U . . .
H37B_7 H 0.631271 0.051311 0.072614 0.089 Uiso 1 1 calc R U . . .
H37C_7 H 0.609132 0.131237 0.056783 0.089 Uiso 1 1 calc R U . . .
C31_7 C 0.5409(5) 0.3427(5) 0.2013(4) 0.036(3) Uani 1 1 d D . . . .
C34_7 C 0.5071(6) 0.3124(7) 0.2389(5) 0.051(3) Uani 1 1 d D . . . .
H34A_7 H 0.462893 0.291719 0.221326 0.076 Uiso 1 1 calc R U . . .
H34B_7 H 0.500453 0.350572 0.260511 0.076 Uiso 1 1 calc R U . . .
H34C_7 H 0.536392 0.275739 0.258760 0.076 Uiso 1 1 calc R U . . .
C33_7 C 0.4911(6) 0.3958(7) 0.1683(6) 0.063(4) Uani 1 1 d D . . . .
H33A_7 H 0.512860 0.418653 0.145807 0.095 Uiso 1 1 calc R U . . .
H33B_7 H 0.478621 0.431942 0.188969 0.095 Uiso 1 1 calc R U . . .
H33C_7 H 0.450123 0.370730 0.149210 0.095 Uiso 1 1 calc R U . . .
C32_7 C 0.6060(5) 0.3816(7) 0.2298(5) 0.046(3) Uani 1 1 d D . . . .
H32A_7 H 0.638131 0.347672 0.250344 0.069 Uiso 1 1 calc R U . . .
H32B_7 H 0.594855 0.418073 0.250833 0.069 Uiso 1 1 calc R U . . .
H32C_7 H 0.626650 0.404015 0.206481 0.069 Uiso 1 1 calc R U . . .
C39_7 C 0.5093(6) 0.1251(6) 0.2402(4) 0.039(3) Uani 1 1 d D . . . .
H39A_7 H 0.476853 0.152741 0.252711 0.047 Uiso 1 1 calc R U . . .
H39B_7 H 0.554237 0.127116 0.265404 0.047 Uiso 1 1 calc R U . . .
C40_7 C 0.4856(7) 0.0482(6) 0.2334(5) 0.055(4) Uani 1 1 d D . . . .
H40A_7 H 0.440537 0.045798 0.209162 0.083 Uiso 1 1 calc R U . . .
H40B_7 H 0.483180 0.029109 0.264968 0.083 Uiso 1 1 calc R U . . .
H40C_7 H 0.517970 0.020167 0.221680 0.083 Uiso 1 1 calc R U . . .
C41_7 C 0.4545(6) 0.1515(7) 0.1515(4) 0.049(3) Uani 1 1 d D U . . .
H41A_7 H 0.447940 0.100857 0.142104 0.059 Uiso 1 1 calc R U . . .
H41B_7 H 0.463161 0.177379 0.123540 0.059 Uiso 1 1 calc R U . . .
C42_7 C 0.3888(5) 0.1799(8) 0.1596(4) 0.061(4) Uani 1 1 d D U . . .
H42A_7 H 0.351051 0.173722 0.129356 0.091 Uiso 1 1 calc R U . . .
H42B_7 H 0.378972 0.153761 0.186584 0.091 Uiso 1 1 calc R U . . .
H42C_7 H 0.394214 0.230386 0.167994 0.091 Uiso 1 1 calc R U . . .
P2_8 P 0.8399(4) 0.0472(4) 0.3318(3) 0.0330(11) Uani 0.5 1 d . U P B 1
N2_8 N 0.8003(4) 0.1112(4) 0.3265(3) 0.0394(15) Uani 0.5 1 d . . P B 1
N9_8 N 0.7956(10) -0.0336(12) 0.3161(8) 0.0422(12) Uani 0.5 1 d . U P B 1
N8_8 N 0.8897(10) 0.0274(11) 0.2944(7) 0.0435(12) Uani 0.5 1 d . U P B 1
N10_8 N 0.8959(10) 0.0310(11) 0.3883(8) 0.0409(15) Uani 0.5 1 d . . P B 1
C15_8 C 0.8643(13) -0.0353(15) 0.2641(10) 0.048(3) Uani 0.5 1 d . . P B 1
H15A_8 H 0.891668 -0.077534 0.278297 0.058 Uiso 0.5 1 calc R U P B 1
H15B_8 H 0.866876 -0.028122 0.230161 0.058 Uiso 0.5 1 calc R U P B 1
C16_8 C 0.7884(13) -0.0458(15) 0.2638(10) 0.0438(16) Uani 0.5 1 d . . P B 1
H16A_8 H 0.757777 -0.010567 0.242425 0.053 Uiso 0.5 1 calc R U P B 1
H16B_8 H 0.771813 -0.094236 0.253326 0.053 Uiso 0.5 1 calc R U P B 1
C21_8 C 0.9333(13) 0.0830(15) 0.2783(10) 0.0451(15) Uani 0.5 1 d . . P B 1
C24_8 C 0.9677(14) 0.1315(14) 0.3229(10) 0.0492(19) Uani 0.5 1 d . . P B 1
H24A_8 H 0.932642 0.156963 0.333265 0.074 Uiso 0.5 1 calc R U P B 1
H24B_8 H 0.997370 0.165756 0.313249 0.074 Uiso 0.5 1 calc R U P B 1
H24C_8 H 0.994830 0.102471 0.350255 0.074 Uiso 0.5 1 calc R U P B 1
C23_8 C 0.8916(13) 0.1227(14) 0.2356(9) 0.0457(16) Uani 0.5 1 d . . P B 1
H23A_8 H 0.862510 0.089737 0.211858 0.069 Uiso 0.5 1 calc R U P B 1
H23B_8 H 0.921307 0.148065 0.219843 0.069 Uiso 0.5 1 calc R U P B 1
H23C_8 H 0.863050 0.156868 0.246480 0.069 Uiso 0.5 1 calc R U P B 1
C22_8 C 0.9900(11) 0.0420(15) 0.2633(10) 0.0500(19) Uani 0.5 1 d . . P B 1
H22A_8 H 1.018413 0.016056 0.291856 0.075 Uiso 0.5 1 calc R U P B 1
H22B_8 H 1.018258 0.075723 0.251708 0.075 Uiso 0.5 1 calc R U P B 1
H22C_8 H 0.969067 0.008430 0.236801 0.075 Uiso 0.5 1 calc R U P B 1
C17_8 C 0.7348(10) -0.0440(9) 0.3326(6) 0.0425(14) Uani 0.5 1 d D . P B 1
C20_8 C 0.7494(14) -0.0171(16) 0.3855(7) 0.0433(16) Uani 0.5 1 d D . P B 1
H20A_8 H 0.791628 -0.038482 0.406086 0.065 Uiso 0.5 1 calc R U P B 1
H20B_8 H 0.711686 -0.030187 0.398396 0.065 Uiso 0.5 1 calc R U P B 1
H20C_8 H 0.754190 0.034614 0.385962 0.065 Uiso 0.5 1 calc R U P B 1
C19_8 C 0.7244(13) -0.1242(10) 0.3331(10) 0.0441(18) Uani 0.5 1 d D . P B 1
H19A_8 H 0.710097 -0.142016 0.299120 0.066 Uiso 0.5 1 calc R U P B 1
H19B_8 H 0.689221 -0.135003 0.349027 0.066 Uiso 0.5 1 calc R U P B 1
H19C_8 H 0.767176 -0.147050 0.351322 0.066 Uiso 0.5 1 calc R U P B 1
C18_8 C 0.6713(11) -0.0094(16) 0.2982(10) 0.0447(18) Uani 0.5 1 d D . P B 1
H18A_8 H 0.684002 0.034973 0.285208 0.067 Uiso 0.5 1 calc R U P B 1
H18B_8 H 0.638568 0.000509 0.316409 0.067 Uiso 0.5 1 calc R U P B 1
H18C_8 H 0.650682 -0.041653 0.270741 0.067 Uiso 0.5 1 calc R U P B 1
C25_8 C 0.8935(12) 0.0763(13) 0.4316(9) 0.040(2) Uani 0.5 1 d . . P B 1
H25A_8 H 0.864557 0.118299 0.419216 0.048 Uiso 0.5 1 calc R U P B 1
H25B_8 H 0.871978 0.048864 0.452751 0.048 Uiso 0.5 1 calc R U P B 1
C26_8 C 0.9613(13) 0.1005(16) 0.4616(10) 0.047(4) Uani 0.5 1 d . . P B 1
H26A_8 H 0.986957 0.118184 0.439828 0.070 Uiso 0.5 1 calc R U P B 1
H26B_8 H 0.985857 0.060736 0.481110 0.070 Uiso 0.5 1 calc R U P B 1
H26C_8 H 0.956054 0.138567 0.483685 0.070 Uiso 0.5 1 calc R U P B 1
C27_8 C 0.9270(10) -0.0381(13) 0.4018(9) 0.047(3) Uani 0.5 1 d D . P B 1
H27A_8 H 0.900691 -0.074240 0.378634 0.057 Uiso 0.5 1 calc R U P B 1
H27B_8 H 0.925310 -0.050575 0.435314 0.057 Uiso 0.5 1 calc R U P B 1
C28_8 C 1.0007(10) -0.0392(16) 0.4007(11) 0.063(5) Uani 0.5 1 d D . P B 1
H28A_8 H 1.002121 -0.033078 0.366708 0.095 Uiso 0.5 1 calc R U P B 1
H28B_8 H 1.021595 -0.084658 0.413555 0.095 Uiso 0.5 1 calc R U P B 1
H28C_8 H 1.025900 -0.000522 0.421176 0.095 Uiso 0.5 1 calc R U P B 1
P1_9 P 0.8278(3) 0.0357(4) 0.3218(2) 0.0330(11) Uani 0.5 1 d D U P B 2
N1_9 N 0.8003(4) 0.1112(4) 0.3265(3) 0.0394(15) Uani 0.5 1 d D . P B 2
N5_9 N 0.7751(6) -0.0353(6) 0.3070(5) 0.0422(12) Uani 0.5 1 d D U P B 2
N6_9 N 0.8603(6) 0.0186(6) 0.2741(4) 0.0435(12) Uani 0.5 1 d D U P B 2
N7_9 N 0.8879(6) 0.0093(7) 0.3732(4) 0.0409(15) Uani 0.5 1 d D . P B 2
C1_9 C 0.8332(10) -0.0416(10) 0.2462(7) 0.048(3) Uani 0.5 1 d D . P B 2
H1A_9 H 0.866640 -0.080832 0.253832 0.058 Uiso 0.5 1 calc R U P B 2
H1B_9 H 0.821932 -0.030788 0.210551 0.058 Uiso 0.5 1 calc R U P B 2
C2_9 C 0.7700(9) -0.0624(11) 0.2593(6) 0.0438(16) Uani 0.5 1 d D U P B 2
H2A_9 H 0.729253 -0.042624 0.234866 0.053 Uiso 0.5 1 calc R U P B 2
H2B_9 H 0.765612 -0.114677 0.259187 0.053 Uiso 0.5 1 calc R U P B 2
C3_9 C 0.9174(7) 0.0569(8) 0.2656(5) 0.0451(15) Uani 0.5 1 d D U P B 2
C4_9 C 0.9353(10) 0.1240(9) 0.2967(7) 0.0492(19) Uani 0.5 1 d D . P B 2
H4A_9 H 0.973496 0.148036 0.289390 0.074 Uiso 0.5 1 calc R U P B 2
H4B_9 H 0.948163 0.111362 0.331773 0.074 Uiso 0.5 1 calc R U P B 2
H4C_9 H 0.895813 0.155706 0.289076 0.074 Uiso 0.5 1 calc R U P B 2
C5_9 C 0.9004(9) 0.0804(10) 0.2129(5) 0.0457(16) Uani 0.5 1 d D . P B 2
H5A_9 H 0.939227 0.106129 0.207790 0.069 Uiso 0.5 1 calc R U P B 2
H5B_9 H 0.890327 0.038908 0.191262 0.069 Uiso 0.5 1 calc R U P B 2
H5C_9 H 0.860600 0.111718 0.205346 0.069 Uiso 0.5 1 calc R U P B 2
C6_9 C 0.9815(7) 0.0104(11) 0.2793(8) 0.0500(19) Uani 0.5 1 d D . P B 2
H6A_9 H 1.019463 0.036823 0.273369 0.075 Uiso 0.5 1 calc R U P B 2
H6B_9 H 0.992957 -0.002713 0.314170 0.075 Uiso 0.5 1 calc R U P B 2
H6C_9 H 0.973121 -0.032620 0.258987 0.075 Uiso 0.5 1 calc R U P B 2
C7_9 C 0.7182(6) -0.0494(7) 0.3269(5) 0.0425(14) Uani 0.5 1 d D U P B 2
C8_9 C 0.7353(11) -0.0268(14) 0.3809(6) 0.0433(16) Uani 0.5 1 d D . P B 2
H8A_9 H 0.696442 -0.036768 0.393302 0.065 Uiso 0.5 1 calc R U P B 2
H8B_9 H 0.775130 -0.053245 0.400417 0.065 Uiso 0.5 1 calc R U P B 2
H8C_9 H 0.745257 0.024116 0.383629 0.065 Uiso 0.5 1 calc R U P B 2
C9_9 C 0.7013(10) -0.1284(8) 0.3247(9) 0.0441(18) Uani 0.5 1 d D . P B 2
H9A_9 H 0.663122 -0.136480 0.338249 0.066 Uiso 0.5 1 calc R U P B 2
H9B_9 H 0.688719 -0.144540 0.290385 0.066 Uiso 0.5 1 calc R U P B 2
H9C_9 H 0.741096 -0.155010 0.344126 0.066 Uiso 0.5 1 calc R U P B 2
C10_9 C 0.6557(8) -0.0071(12) 0.2982(9) 0.0447(18) Uani 0.5 1 d D U P B 2
H10A_9 H 0.617829 -0.016821 0.311734 0.067 Uiso 0.5 1 calc R U P B 2
H10B_9 H 0.666276 0.043619 0.300984 0.067 Uiso 0.5 1 calc R U P B 2
H10C_9 H 0.642803 -0.021173 0.263407 0.067 Uiso 0.5 1 calc R U P B 2
C11_9 C 0.8946(8) 0.0445(9) 0.4197(5) 0.040(2) Uani 0.5 1 d D . P B 2
H11A_9 H 0.886735 0.009046 0.443205 0.048 Uiso 0.5 1 calc R U P B 2
H11B_9 H 0.858236 0.080610 0.414533 0.048 Uiso 0.5 1 calc R U P B 2
C12_9 C 0.9628(10) 0.0805(14) 0.4433(8) 0.047(4) Uani 0.5 1 d D . P B 2
H12A_9 H 0.962176 0.102612 0.474446 0.070 Uiso 0.5 1 calc R U P B 2
H12B_9 H 0.999278 0.045153 0.449708 0.070 Uiso 0.5 1 calc R U P B 2
H12C_9 H 0.970702 0.116911 0.420958 0.070 Uiso 0.5 1 calc R U P B 2
C13_9 C 0.9130(8) -0.0624(8) 0.3754(7) 0.047(3) Uani 0.5 1 d D . P B 2
H13A_9 H 0.903930 -0.078654 0.340895 0.057 Uiso 0.5 1 calc R U P B 2
H13B_9 H 0.883887 -0.091505 0.390167 0.057 Uiso 0.5 1 calc R U P B 2
C14_9 C 0.9864(9) -0.0825(13) 0.4020(11) 0.063(5) Uani 0.5 1 d D . P B 2
H14A_9 H 0.992475 -0.133683 0.398979 0.095 Uiso 0.5 1 calc R U P B 2
H14B_9 H 1.017125 -0.056909 0.387294 0.095 Uiso 0.5 1 calc R U P B 2
H14C_9 H 0.996915 -0.069868 0.436979 0.095 Uiso 0.5 1 calc R U P B 2
P4_10 P 0.6729(7) 0.2464(7) 0.4270(5) 0.041(5) Uani 0.5 1 d . U P A 1
N4_10 N 0.6934(4) 0.2372(5) 0.3807(3) 0.0363(14) Uani 0.5 1 d . . P A 1
N14_10 N 0.7263(12) 0.2307(12) 0.4837(8) 0.0403(12) Uani 0.5 1 d . . P A 1
N15_10 N 0.6544(12) 0.3324(12) 0.4462(8) 0.0394(11) Uani 0.5 1 d . . P A 1
N16_10 N 0.6013(13) 0.2019(14) 0.4250(8) 0.0360(12) Uani 0.5 1 d . . P A 1
C44_10 C 0.7195(13) 0.3551(12) 0.4845(9) 0.041(2) Uani 0.5 1 d D U P A 1
H44A_10 H 0.755890 0.365818 0.469150 0.049 Uiso 0.5 1 calc R U P A 1
H44B_10 H 0.711875 0.397057 0.503156 0.049 Uiso 0.5 1 calc R U P A 1
C43_10 C 0.7365(19) 0.2905(12) 0.5169(9) 0.043(2) Uani 0.5 1 d D U P A 1
H43A_10 H 0.784223 0.292374 0.538101 0.052 Uiso 0.5 1 calc R U P A 1
H43B_10 H 0.706136 0.287031 0.538296 0.052 Uiso 0.5 1 calc R U P A 1
C45_10 C 0.6233(14) 0.3875(15) 0.4107(9) 0.0415(14) Uani 0.5 1 d . . P A 1
C46_10 C 0.5634(16) 0.3571(17) 0.3720(12) 0.049(7) Uani 0.5 1 d . U P A 1
H46A_10 H 0.542538 0.394169 0.348103 0.073 Uiso 0.5 1 calc R U P A 1
H46B_10 H 0.578731 0.318161 0.354977 0.073 Uiso 0.5 1 calc R U P A 1
H46C_10 H 0.529978 0.339306 0.387592 0.073 Uiso 0.5 1 calc R U P A 1
C48_10 C 0.6759(13) 0.4220(16) 0.3854(9) 0.0433(17) Uani 0.5 1 d . . P A 1
H48A_10 H 0.652689 0.458570 0.361886 0.065 Uiso 0.5 1 calc R U P A 1
H48B_10 H 0.713778 0.443401 0.410756 0.065 Uiso 0.5 1 calc R U P A 1
H48C_10 H 0.693353 0.385150 0.367919 0.065 Uiso 0.5 1 calc R U P A 1
C47_10 C 0.5981(14) 0.4492(15) 0.4383(10) 0.0426(19) Uani 0.5 1 d . . P A 1
H47A_10 H 0.577156 0.486461 0.414733 0.064 Uiso 0.5 1 calc R U P A 1
H47B_10 H 0.564635 0.430600 0.453653 0.064 Uiso 0.5 1 calc R U P A 1
H47C_10 H 0.636966 0.468829 0.463864 0.064 Uiso 0.5 1 calc R U P A 1
C49_10 C 0.7642(13) 0.1641(15) 0.5018(9) 0.0414(14) Uani 0.5 1 d . . P A 1
C52_10 C 0.7321(16) 0.1018(14) 0.4700(10) 0.043(2) Uani 0.5 1 d . . P A 1
H52A_10 H 0.757807 0.058586 0.482629 0.065 Uiso 0.5 1 calc R U P A 1
H52B_10 H 0.684963 0.096145 0.470783 0.065 Uiso 0.5 1 calc R U P A 1
H52C_10 H 0.732531 0.110154 0.436030 0.065 Uiso 0.5 1 calc R U P A 1
C51_10 C 0.7588(13) 0.1540(15) 0.5554(9) 0.0438(18) Uani 0.5 1 d . . P A 1
H51A_10 H 0.782851 0.110689 0.569793 0.066 Uiso 0.5 1 calc R U P A 1
H51B_10 H 0.779334 0.194875 0.575700 0.066 Uiso 0.5 1 calc R U P A 1
H51C_10 H 0.710791 0.150227 0.554300 0.066 Uiso 0.5 1 calc R U P A 1
C50_10 C 0.8359(12) 0.1786(15) 0.5011(9) 0.045(2) Uani 0.5 1 d . . P A 1
H50A_10 H 0.864142 0.136598 0.512683 0.067 Uiso 0.5 1 calc R U P A 1
H50B_10 H 0.835984 0.189875 0.467373 0.067 Uiso 0.5 1 calc R U P A 1
H50C_10 H 0.854382 0.218844 0.522746 0.067 Uiso 0.5 1 calc R U P A 1
C53_10 C 0.5595(15) 0.1744(10) 0.3775(9) 0.0383(18) Uani 0.5 1 d D . P A 1
H53A_10 H 0.573152 0.197077 0.350400 0.046 Uiso 0.5 1 calc R U P A 1
H53B_10 H 0.510983 0.185618 0.373101 0.046 Uiso 0.5 1 calc R U P A 1
C54_10 C 0.5690(14) 0.0944(10) 0.3762(9) 0.040(2) Uani 0.5 1 d D U P A 1
H54A_10 H 0.541125 0.075731 0.344444 0.060 Uiso 0.5 1 calc R U P A 1
H54B_10 H 0.617027 0.083658 0.380292 0.060 Uiso 0.5 1 calc R U P A 1
H54C_10 H 0.555026 0.072230 0.402932 0.060 Uiso 0.5 1 calc R U P A 1
C55_10 C 0.5666(9) 0.2269(14) 0.4610(8) 0.037(4) Uani 0.5 1 d D . P A 1
H55A_10 H 0.573000 0.278901 0.463390 0.044 Uiso 0.5 1 calc R U P A 1
H55B_10 H 0.592755 0.207224 0.493401 0.044 Uiso 0.5 1 calc R U P A 1
C56_10 C 0.4918(9) 0.2134(17) 0.4562(9) 0.055(4) Uani 0.5 1 d D . P A 1
H56A_10 H 0.480367 0.234821 0.484189 0.082 Uiso 0.5 1 calc R U P A 1
H56B_10 H 0.463525 0.234565 0.425421 0.082 Uiso 0.5 1 calc R U P A 1
H56C_10 H 0.483462 0.162227 0.455708 0.082 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1_4 2.326(7) . ?
Ce1 N1_5 2.319(7) . ?
Ce1 N3_7 2.334(8) . ?
Ce1 N2_8 2.376(7) . ?
Ce1 N1_9 2.376(7) . ?
Ce1 N4_10 2.326(7) . ?
K1A O1S 2.728(12) . ?
K1A O2 2.708(15) . ?
K1A O1C_2 2.816(13) . ?
K1A O2C_2 2.908(12) . ?
K1A O5C_2 2.856(12) . ?
K1A O6C_2 2.862(13) . ?
K1B O1S 2.824(12) . ?
K1B O1C_3 2.876(12) . ?
K1B O2C_3 2.891(12) . ?
K1B O3C_3 2.863(11) . ?
K1B O4C_3 2.850(12) . ?
K1B O5C_3 2.826(12) . ?
K1B O6C_3 2.873(13) . ?
O2S C2S 1.424(4) . ?
O2S C3S 1.425(4) . ?
O1S C1S 1.424(4) . ?
O1S C12S 1.424(4) . ?
O2 C11S 1.425(3) . ?
O2 C10S 1.424(3) . ?
O3S C4S 1.423(4) . ?
O3S C5S 1.426(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S O4S 1.419(4) . ?
C6S C5S 1.5050(2) . ?
O4S C7S 1.427(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.5050(2) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C11S 1.5050(2) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C7S 1.5050(2) . ?
C8S O5S 1.425(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.5050(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S O5S 1.423(4) . ?
C9S C10S 1.5050(2) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
O1T C1T 1.425(2) . ?
O1T C3T 1.425(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.505(2) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C4T C3T 1.505(2) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
O1C_2 C1C_2 1.4248(15) . ?
O1C_2 C12C_2 1.4250(16) . ?
O2C_2 C2C_2 1.4250(15) . ?
O2C_2 C3C_2 1.4246(15) . ?
O3C_2 C4C_2 1.4246(15) . ?
O3C_2 C5C_2 1.4248(16) . ?
O4C_2 C6C_2 1.4242(15) . ?
O4C_2 C7C_2 1.4246(15) . ?
O5C_2 C8C_2 1.425(3) . ?
O5C_2 C9C_2 1.424(3) . ?
O6C_2 C10C_2 1.424(3) . ?
O6C_2 C11C_2 1.423(3) . ?
C1C_2 H1CA_2 0.9900 . ?
C1C_2 H1CB_2 0.9900 . ?
C1C_2 C2C_2 1.498(12) . ?
C2C_2 H2CA_2 0.9900 . ?
C2C_2 H2CB_2 0.9900 . ?
C3C_2 H3CA_2 0.9900 . ?
C3C_2 H3CB_2 0.9900 . ?
C3C_2 C4C_2 1.509(12) . ?
C4C_2 H4CA_2 0.9900 . ?
C4C_2 H4CB_2 0.9900 . ?
C5C_2 H5CA_2 0.9900 . ?
C5C_2 H5CB_2 0.9900 . ?
C5C_2 C6C_2 1.499(11) . ?
C6C_2 H6CA_2 0.9900 . ?
C6C_2 H6CB_2 0.9900 . ?
C7C_2 H7CA_2 0.9900 . ?
C7C_2 H7CB_2 0.9900 . ?
C7C_2 C8C_2 1.518(12) . ?
C8C_2 H8CA_2 0.9900 . ?
C8C_2 H8CB_2 0.9900 . ?
C9C_2 H9CA_2 0.9900 . ?
C9C_2 H9CB_2 0.9900 . ?
C9C_2 C10C_2 1.530(15) . ?
C10C_2 H10A_2 0.9900 . ?
C10C_2 H10B_2 0.9900 . ?
C11C_2 H11A_2 0.9900 . ?
C11C_2 H11B_2 0.9900 . ?
C11C_2 C12C_2 1.510(12) . ?
C12C_2 H12A_2 0.9900 . ?
C12C_2 H12B_2 0.9900 . ?
O1C_3 C1C_3 1.4251(15) . ?
O1C_3 C12C_3 1.4252(16) . ?
O2C_3 C2C_3 1.4248(15) . ?
O2C_3 C3C_3 1.4252(15) . ?
O3C_3 C4C_3 1.4247(15) . ?
O3C_3 C5C_3 1.4248(16) . ?
O4C_3 C6C_3 1.4248(15) . ?
O4C_3 C7C_3 1.4246(15) . ?
O5C_3 C8C_3 1.425(3) . ?
O5C_3 C9C_3 1.424(3) . ?
O6C_3 C10C_3 1.425(3) . ?
O6C_3 C11C_3 1.424(3) . ?
C1C_3 H1CA_3 0.9900 . ?
C1C_3 H1CB_3 0.9900 . ?
C1C_3 C2C_3 1.499(12) . ?
C2C_3 H2CA_3 0.9900 . ?
C2C_3 H2CB_3 0.9900 . ?
C3C_3 H3CA_3 0.9900 . ?
C3C_3 H3CB_3 0.9900 . ?
C3C_3 C4C_3 1.508(12) . ?
C4C_3 H4CA_3 0.9900 . ?
C4C_3 H4CB_3 0.9900 . ?
C5C_3 H5CA_3 0.9900 . ?
C5C_3 H5CB_3 0.9900 . ?
C5C_3 C6C_3 1.498(11) . ?
C6C_3 H6CA_3 0.9900 . ?
C6C_3 H6CB_3 0.9900 . ?
C7C_3 H7CA_3 0.9900 . ?
C7C_3 H7CB_3 0.9900 . ?
C7C_3 C8C_3 1.519(12) . ?
C8C_3 H8CA_3 0.9900 . ?
C8C_3 H8CB_3 0.9900 . ?
C9C_3 H9CA_3 0.9900 . ?
C9C_3 H9CB_3 0.9900 . ?
C9C_3 C10C_3 1.529(15) . ?
C10C_3 H10A_3 0.9900 . ?
C10C_3 H10B_3 0.9900 . ?
C11C_3 H11A_3 0.9900 . ?
C11C_3 H11B_3 0.9900 . ?
C11C_3 C12C_3 1.510(12) . ?
C12C_3 H12A_3 0.9900 . ?
C12C_3 H12B_3 0.9900 . ?
P1_4 N1_4 1.549(7) . ?
P1_4 N5_4 1.693(9) . ?
P1_4 N6_4 1.711(9) . ?
P1_4 N7_4 1.685(11) . ?
N5_4 C2_4 1.413(14) . ?
N5_4 C7_4 1.460(10) . ?
N6_4 C1_4 1.408(14) . ?
N6_4 C3_4 1.461(10) . ?
N7_4 C11_4 1.441(14) . ?
N7_4 C13_4 1.438(14) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.506(12) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.526(16) . ?
C3_4 C5_4 1.497(16) . ?
C3_4 C6_4 1.535(14) . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 C8_4 1.530(7) . ?
C7_4 C9_4 1.530(7) . ?
C7_4 C10_4 1.528(7) . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C11_4 C12_4 1.5250(19) . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 H13A_4 0.9900 . ?
C13_4 H13B_4 0.9900 . ?
C13_4 C14_4 1.5236(18) . ?
C14_4 H14A_4 0.9800 . ?
C14_4 H14B_4 0.9800 . ?
C14_4 H14C_4 0.9800 . ?
P1_5 N1_5 1.547(7) . ?
P1_5 N6_5 1.694(9) . ?
P1_5 N5_5 1.711(9) . ?
P1_5 N7_5 1.684(11) . ?
N6_5 C2_5 1.413(14) . ?
N6_5 C3_5 1.463(9) . ?
N5_5 C1_5 1.409(14) . ?
N5_5 C7_5 1.463(9) . ?
N7_5 C11_5 1.443(13) . ?
N7_5 C13_5 1.440(14) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_5 C2_5 1.502(12) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C7_5 C10_5 1.525(16) . ?
C7_5 C9_5 1.497(15) . ?
C7_5 C8_5 1.535(14) . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C3_5 C6_5 1.528(7) . ?
C3_5 C5_5 1.529(7) . ?
C3_5 C4_5 1.528(7) . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C11_5 C12_5 1.5265(19) . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C13_5 H13A_5 0.9900 . ?
C13_5 H13B_5 0.9900 . ?
C13_5 C14_5 1.5262(18) . ?
C14_5 H14A_5 0.9800 . ?
C14_5 H14B_5 0.9800 . ?
C14_5 H14C_5 0.9800 . ?
P3_7 N3_7 1.527(8) . ?
P3_7 N12_7 1.704(8) . ?
P3_7 N11_7 1.694(8) . ?
P3_7 N13_7 1.673(9) . ?
N12_7 C30_7 1.458(12) . ?
N12_7 C31_7 1.476(13) . ?
N11_7 C29_7 1.452(11) . ?
N11_7 C35_7 1.483(15) . ?
N13_7 C39_7 1.465(13) . ?
N13_7 C41_7 1.472(14) . ?
C29_7 H29A_7 0.9900 . ?
C29_7 H29B_7 0.9900 . ?
C29_7 C30_7 1.520(13) . ?
C30_7 H30A_7 0.9900 . ?
C30_7 H30B_7 0.9900 . ?
C35_7 C36_7 1.521(13) . ?
C35_7 C38_7 1.534(14) . ?
C35_7 C37_7 1.545(12) . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
C38_7 H38A_7 0.9800 . ?
C38_7 H38B_7 0.9800 . ?
C38_7 H38C_7 0.9800 . ?
C37_7 H37A_7 0.9800 . ?
C37_7 H37B_7 0.9800 . ?
C37_7 H37C_7 0.9800 . ?
C31_7 C34_7 1.543(13) . ?
C31_7 C33_7 1.537(13) . ?
C31_7 C32_7 1.533(12) . ?
C34_7 H34A_7 0.9800 . ?
C34_7 H34B_7 0.9800 . ?
C34_7 H34C_7 0.9800 . ?
C33_7 H33A_7 0.9800 . ?
C33_7 H33B_7 0.9800 . ?
C33_7 H33C_7 0.9800 . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C39_7 H39A_7 0.9900 . ?
C39_7 H39B_7 0.9900 . ?
C39_7 C40_7 1.524(14) . ?
C40_7 H40A_7 0.9800 . ?
C40_7 H40B_7 0.9800 . ?
C40_7 H40C_7 0.9800 . ?
C41_7 H41A_7 0.9900 . ?
C41_7 H41B_7 0.9900 . ?
C41_7 C42_7 1.531(15) . ?
C42_7 H42A_7 0.9800 . ?
C42_7 H42B_7 0.9800 . ?
C42_7 H42C_7 0.9800 . ?
P2_8 N2_8 1.438(12) . ?
P2_8 N9_8 1.76(2) . ?
P2_8 N8_8 1.72(2) . ?
P2_8 N10_8 1.70(2) . ?
N9_8 C16_8 1.47(3) . ?
N9_8 C17_8 1.47(3) . ?
N8_8 C15_8 1.47(3) . ?
N8_8 C21_8 1.53(3) . ?
N10_8 C25_8 1.51(3) . ?
N10_8 C27_8 1.45(3) . ?
C15_8 H15A_8 0.9900 . ?
C15_8 H15B_8 0.9900 . ?
C15_8 C16_8 1.57(3) . ?
C16_8 H16A_8 0.9900 . ?
C16_8 H16B_8 0.9900 . ?
C21_8 C24_8 1.55(4) . ?
C21_8 C23_8 1.47(3) . ?
C21_8 C22_8 1.56(3) . ?
C24_8 H24A_8 0.9800 . ?
C24_8 H24B_8 0.9800 . ?
C24_8 H24C_8 0.9800 . ?
C23_8 H23A_8 0.9800 . ?
C23_8 H23B_8 0.9800 . ?
C23_8 H23C_8 0.9800 . ?
C22_8 H22A_8 0.9800 . ?
C22_8 H22B_8 0.9800 . ?
C22_8 H22C_8 0.9800 . ?
C17_8 C20_8 1.528(6) . ?
C17_8 C19_8 1.528(6) . ?
C17_8 C18_8 1.528(6) . ?
C20_8 H20A_8 0.9800 . ?
C20_8 H20B_8 0.9800 . ?
C20_8 H20C_8 0.9800 . ?
C19_8 H19A_8 0.9800 . ?
C19_8 H19B_8 0.9800 . ?
C19_8 H19C_8 0.9800 . ?
C18_8 H18A_8 0.9800 . ?
C18_8 H18B_8 0.9800 . ?
C18_8 H18C_8 0.9800 . ?
C25_8 H25A_8 0.9900 . ?
C25_8 H25B_8 0.9900 . ?
C25_8 C26_8 1.48(3) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9900 . ?
C27_8 H27B_8 0.9900 . ?
C27_8 C28_8 1.525(2) . ?
C28_8 H28A_8 0.9800 . ?
C28_8 H28B_8 0.9800 . ?
C28_8 H28C_8 0.9800 . ?
P1_9 N1_9 1.552(7) . ?
P1_9 N5_9 1.695(9) . ?
P1_9 N6_9 1.706(9) . ?
P1_9 N7_9 1.687(11) . ?
N5_9 C2_9 1.420(14) . ?
N5_9 C7_9 1.466(10) . ?
N6_9 C1_9 1.402(14) . ?
N6_9 C3_9 1.456(10) . ?
N7_9 C11_9 1.446(14) . ?
N7_9 C13_9 1.443(14) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C1_9 C2_9 1.504(13) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.526(16) . ?
C3_9 C5_9 1.498(16) . ?
C3_9 C6_9 1.536(14) . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 C8_9 1.528(6) . ?
C7_9 C9_9 1.528(6) . ?
C7_9 C10_9 1.528(6) . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C11_9 H11A_9 0.9900 . ?
C11_9 H11B_9 0.9900 . ?
C11_9 C12_9 1.525(4) . ?
C12_9 H12A_9 0.9800 . ?
C12_9 H12B_9 0.9800 . ?
C12_9 H12C_9 0.9800 . ?
C13_9 H13A_9 0.9900 . ?
C13_9 H13B_9 0.9900 . ?
C13_9 C14_9 1.5248(18) . ?
C14_9 H14A_9 0.9800 . ?
C14_9 H14B_9 0.9800 . ?
C14_9 H14C_9 0.9800 . ?
P4_10 N4_10 1.504(18) . ?
P4_10 N14_10 1.69(2) . ?
P4_10 N15_10 1.79(2) . ?
P4_10 N16_10 1.68(2) . ?
N14_10 C43_10 1.44(3) . ?
N14_10 C49_10 1.49(3) . ?
N15_10 C44_10 1.52(3) . ?
N15_10 C45_10 1.46(3) . ?
N16_10 C53_10 1.46(3) . ?
N16_10 C55_10 1.48(3) . ?
C44_10 H44A_10 0.9900 . ?
C44_10 H44B_10 0.9900 . ?
C44_10 C43_10 1.506(12) . ?
C43_10 H43A_10 0.9900 . ?
C43_10 H43B_10 0.9900 . ?
C45_10 C46_10 1.50(4) . ?
C45_10 C48_10 1.60(3) . ?
C45_10 C47_10 1.57(3) . ?
C46_10 H46A_10 0.9800 . ?
C46_10 H46B_10 0.9800 . ?
C46_10 H46C_10 0.9800 . ?
C48_10 H48A_10 0.9800 . ?
C48_10 H48B_10 0.9800 . ?
C48_10 H48C_10 0.9800 . ?
C47_10 H47A_10 0.9800 . ?
C47_10 H47B_10 0.9800 . ?
C47_10 H47C_10 0.9800 . ?
C49_10 C52_10 1.51(3) . ?
C49_10 C51_10 1.57(3) . ?
C49_10 C50_10 1.51(3) . ?
C52_10 H52A_10 0.9800 . ?
C52_10 H52B_10 0.9800 . ?
C52_10 H52C_10 0.9800 . ?
C51_10 H51A_10 0.9800 . ?
C51_10 H51B_10 0.9800 . ?
C51_10 H51C_10 0.9800 . ?
C50_10 H50A_10 0.9800 . ?
C50_10 H50B_10 0.9800 . ?
C50_10 H50C_10 0.9800 . ?
C53_10 H53A_10 0.9900 . ?
C53_10 H53B_10 0.9900 . ?
C53_10 C54_10 1.525(2) . ?
C54_10 H54A_10 0.9800 . ?
C54_10 H54B_10 0.9800 . ?
C54_10 H54C_10 0.9800 . ?
C55_10 H55A_10 0.9900 . ?
C55_10 H55B_10 0.9900 . ?
C55_10 C56_10 1.524(2) . ?
C56_10 H56A_10 0.9800 . ?
C56_10 H56B_10 0.9800 . ?
C56_10 H56C_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_4 Ce1 N3_7 110.2(3) . . ?
N1_4 Ce1 N1_9 109.9(3) . . ?
N1_5 Ce1 N1_4 105.5(3) . . ?
N1_5 Ce1 N3_7 107.3(3) . . ?
N1_5 Ce1 N2_8 116.0(3) . . ?
N1_5 Ce1 N1_9 116.0(3) . . ?
N1_5 Ce1 N4_10 105.5(3) . . ?
N3_7 Ce1 N2_8 107.8(3) . . ?
N3_7 Ce1 N1_9 107.8(3) . . ?
N4_10 Ce1 N3_7 110.2(3) . . ?
N4_10 Ce1 N2_8 109.9(3) . . ?
O1S K1A O1C_2 101.6(4) . . ?
O1S K1A O2C_2 79.5(4) . . ?
O1S K1A O5C_2 128.7(4) . . ?
O1S K1A O6C_2 146.9(4) . . ?
O2 K1A O1S 61.7(3) . . ?
O2 K1A O1C_2 77.7(4) . . ?
O2 K1A O2C_2 113.2(4) . . ?
O2 K1A O5C_2 95.1(4) . . ?
O2 K1A O6C_2 86.6(4) . . ?
O1C_2 K1A O2C_2 58.7(3) . . ?
O1C_2 K1A O5C_2 118.2(4) . . ?
O1C_2 K1A O6C_2 59.4(3) . . ?
O5C_2 K1A O2C_2 148.3(4) . . ?
O5C_2 K1A O6C_2 58.9(3) . . ?
O6C_2 K1A O2C_2 107.0(4) . . ?
O1S K1B O1C_3 90.4(4) . . ?
O1S K1B O2C_3 80.8(4) . . ?
O1S K1B O3C_3 76.9(4) . . ?
O1S K1B O4C_3 106.1(4) . . ?
O1S K1B O5C_3 127.2(4) . . ?
O1S K1B O6C_3 130.1(4) . . ?
O1C_3 K1B O2C_3 58.3(3) . . ?
O3C_3 K1B O1C_3 116.7(3) . . ?
O3C_3 K1B O2C_3 58.5(3) . . ?
O3C_3 K1B O6C_3 149.8(4) . . ?
O4C_3 K1B O1C_3 160.1(4) . . ?
O4C_3 K1B O2C_3 112.6(3) . . ?
O4C_3 K1B O3C_3 58.6(3) . . ?
O4C_3 K1B O6C_3 114.5(4) . . ?
O5C_3 K1B O1C_3 117.3(4) . . ?
O5C_3 K1B O2C_3 151.8(4) . . ?
O5C_3 K1B O3C_3 119.4(4) . . ?
O5C_3 K1B O4C_3 61.2(2) . . ?
O5C_3 K1B O6C_3 59.0(3) . . ?
O6C_3 K1B O1C_3 58.5(3) . . ?
O6C_3 K1B O2C_3 107.4(4) . . ?
C2S O2S C3S 110.0(7) . . ?
C1S O1S K1A 130.8(6) . . ?
C1S O1S K1B 127.5(6) . . ?
C12S O1S K1A 120.3(6) . . ?
C12S O1S K1B 124.0(6) . . ?
C12S O1S C1S 108.6(7) . . ?
C11S O2 K1A 97.6(8) . . ?
C11S O2 K1B 94.6(8) . . ?
C10S O2 K1A 130.3(9) . . ?
C10S O2 K1B 132.7(9) . . ?
C10S O2 C11S 101.3(9) . . ?
C4S O3S C5S 120.3(8) . . ?
H6SA C6S H6SB 106.7 . . ?
O4S C6S H6SA 107.0 . . ?
O4S C6S H6SB 107.0 . . ?
O4S C6S C5S 121.3(12) . . ?
C5S C6S H6SA 107.0 . . ?
C5S C6S H6SB 107.0 . . ?
C6S O4S C7S 111.4(12) . . ?
O1S C1S H1SA 108.5 . . ?
O1S C1S H1SB 108.5 . . ?
O1S C1S C2S 115.2(9) . . ?
H1SA C1S H1SB 107.5 . . ?
C2S C1S H1SA 108.5 . . ?
C2S C1S H1SB 108.5 . . ?
O1S C12S H12A 111.6 . . ?
O1S C12S H12B 111.6 . . ?
O1S C12S C11S 101.1(8) . . ?
H12A C12S H12B 109.4 . . ?
C11S C12S H12A 111.6 . . ?
C11S C12S H12B 111.6 . . ?
H8SA C8S H8SB 104.8 . . ?
C7S C8S H8SA 102.2 . . ?
C7S C8S H8SB 102.2 . . ?
O5S C8S H8SA 102.2 . . ?
O5S C8S H8SB 102.2 . . ?
O5S C8S C7S 139.6(15) . . ?
O2S C2S C1S 107.3(8) . . ?
O2S C2S H2SA 110.3 . . ?
O2S C2S H2SB 110.3 . . ?
C1S C2S H2SA 110.3 . . ?
C1S C2S H2SB 110.3 . . ?
H2SA C2S H2SB 108.5 . . ?
O4S C7S C8S 105.4(9) . . ?
O4S C7S H7SA 110.7 . . ?
O4S C7S H7SB 110.7 . . ?
C8S C7S H7SA 110.7 . . ?
C8S C7S H7SB 110.7 . . ?
H7SA C7S H7SB 108.8 . . ?
O2S C3S H3SA 108.9 . . ?
O2S C3S H3SB 108.9 . . ?
O2S C3S C4S 113.5(10) . . ?
H3SA C3S H3SB 107.7 . . ?
C4S C3S H3SA 108.9 . . ?
C4S C3S H3SB 108.9 . . ?
O3S C4S C3S 117.4(8) . . ?
O3S C4S H4SA 108.0 . . ?
O3S C4S H4SB 108.0 . . ?
C3S C4S H4SA 108.0 . . ?
C3S C4S H4SB 108.0 . . ?
H4SA C4S H4SB 107.2 . . ?
O3S C5S C6S 108.4(7) . . ?
O3S C5S H5SA 110.0 . . ?
O3S C5S H5SB 110.0 . . ?
C6S C5S H5SA 110.0 . . ?
C6S C5S H5SB 110.0 . . ?
H5SA C5S H5SB 108.4 . . ?
K1A C11S H11A 71.4 . . ?
K1A C11S H11B 158.9 . . ?
O2 C11S K1A 56.4(7) . . ?
O2 C11S K1B 61.0(7) . . ?
O2 C11S C12S 124.7(9) . . ?
O2 C11S H11A 106.2 . . ?
O2 C11S H11B 106.2 . . ?
C12S C11S K1A 94.4(6) . . ?
C12S C11S K1B 92.5(6) . . ?
C12S C11S H11A 106.2 . . ?
C12S C11S H11B 106.2 . . ?
H11A C11S H11B 106.3 . . ?
H9SA C9S H9SB 108.9 . . ?
O5S C9S H9SA 110.8 . . ?
O5S C9S H9SB 110.8 . . ?
O5S C9S C10S 104.7(10) . . ?
C10S C9S H9SA 110.8 . . ?
C10S C9S H9SB 110.8 . . ?
C9S O5S C8S 107.0(8) . . ?
O2 C10S C9S 97.5(10) . . ?
O2 C10S H10A 112.3 . . ?
O2 C10S H10B 112.3 . . ?
C9S C10S H10A 112.3 . . ?
C9S C10S H10B 112.3 . . ?
H10A C10S H10B 109.9 . . ?
C1T O1T C3T 109.7(13) . . ?
O1T C1T H1TA 111.0 . . ?
O1T C1T H1TB 111.0 . . ?
O1T C1T C2T 103.6(15) . . ?
H1TA C1T H1TB 109.0 . . ?
C2T C1T H1TA 111.0 . . ?
C2T C1T H1TB 111.0 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
O1T C3T C4T 108.5(15) . . ?
O1T C3T H3TA 110.0 . . ?
O1T C3T H3TB 110.0 . . ?
C4T C3T H3TA 110.0 . . ?
C4T C3T H3TB 110.0 . . ?
H3TA C3T H3TB 108.4 . . ?
C1C_2 O1C_2 K1A 119.9(8) . . ?
C12C_2 O1C_2 K1A 118.3(8) . . ?
C12C_2 O1C_2 C1C_2 110.7(5) . . ?
C2C_2 O2C_2 K1A 105.7(9) . . ?
C2C_2 O2C_2 C3C_2 110.9(5) . . ?
C3C_2 O2C_2 K1A 112.7(8) . . ?
C4C_2 O3C_2 K1A 118.5(8) . . ?
C4C_2 O3C_2 C5C_2 111.1(5) . . ?
C5C_2 O3C_2 K1A 117.2(7) . . ?
C6C_2 O4C_2 K1A 111.8(9) . . ?
C6C_2 O4C_2 C7C_2 111.6(5) . . ?
C7C_2 O4C_2 K1A 100.1(7) . . ?
C8C_2 O5C_2 K1A 115.6(8) . . ?
C9C_2 O5C_2 K1A 117.5(9) . . ?
C9C_2 O5C_2 C8C_2 112.0(8) . . ?
C10C_2 O6C_2 K1A 115.0(10) . . ?
C11C_2 O6C_2 K1A 109.4(10) . . ?
C11C_2 O6C_2 C10C_2 111.2(5) . . ?
O1C_2 C1C_2 H1CA_2 110.2 . . ?
O1C_2 C1C_2 H1CB_2 110.2 . . ?
O1C_2 C1C_2 C2C_2 107.4(11) . . ?
H1CA_2 C1C_2 H1CB_2 108.5 . . ?
C2C_2 C1C_2 H1CA_2 110.2 . . ?
C2C_2 C1C_2 H1CB_2 110.2 . . ?
K1A C2C_2 H2CA_2 76.7 . . ?
K1A C2C_2 H2CB_2 160.6 . . ?
O2C_2 C2C_2 K1A 51.7(7) . . ?
O2C_2 C2C_2 C1C_2 108.4(11) . . ?
O2C_2 C2C_2 H2CA_2 110.0 . . ?
O2C_2 C2C_2 H2CB_2 110.0 . . ?
C1C_2 C2C_2 K1A 84.6(8) . . ?
C1C_2 C2C_2 H2CA_2 110.0 . . ?
C1C_2 C2C_2 H2CB_2 110.0 . . ?
H2CA_2 C2C_2 H2CB_2 108.4 . . ?
O2C_2 C3C_2 H3CA_2 109.6 . . ?
O2C_2 C3C_2 H3CB_2 109.6 . . ?
O2C_2 C3C_2 C4C_2 110.3(11) . . ?
H3CA_2 C3C_2 H3CB_2 108.1 . . ?
C4C_2 C3C_2 H3CA_2 109.6 . . ?
C4C_2 C3C_2 H3CB_2 109.6 . . ?
O3C_2 C4C_2 C3C_2 105.1(10) . . ?
O3C_2 C4C_2 H4CA_2 110.7 . . ?
O3C_2 C4C_2 H4CB_2 110.7 . . ?
C3C_2 C4C_2 H4CA_2 110.7 . . ?
C3C_2 C4C_2 H4CB_2 110.7 . . ?
H4CA_2 C4C_2 H4CB_2 108.8 . . ?
O3C_2 C5C_2 H5CA_2 109.7 . . ?
O3C_2 C5C_2 H5CB_2 109.7 . . ?
O3C_2 C5C_2 C6C_2 109.8(10) . . ?
H5CA_2 C5C_2 H5CB_2 108.2 . . ?
C6C_2 C5C_2 H5CA_2 109.7 . . ?
C6C_2 C5C_2 H5CB_2 109.7 . . ?
O4C_2 C6C_2 C5C_2 104.9(10) . . ?
O4C_2 C6C_2 H6CA_2 110.8 . . ?
O4C_2 C6C_2 H6CB_2 110.8 . . ?
C5C_2 C6C_2 H6CA_2 110.8 . . ?
C5C_2 C6C_2 H6CB_2 110.8 . . ?
H6CA_2 C6C_2 H6CB_2 108.8 . . ?
K1A C7C_2 H7CA_2 162.2 . . ?
K1A C7C_2 H7CB_2 69.9 . . ?
O4C_2 C7C_2 K1A 56.2(6) . . ?
O4C_2 C7C_2 H7CA_2 110.6 . . ?
O4C_2 C7C_2 H7CB_2 110.6 . . ?
O4C_2 C7C_2 C8C_2 105.9(11) . . ?
H7CA_2 C7C_2 H7CB_2 108.7 . . ?
C8C_2 C7C_2 K1A 85.8(8) . . ?
C8C_2 C7C_2 H7CA_2 110.6 . . ?
C8C_2 C7C_2 H7CB_2 110.6 . . ?
O5C_2 C8C_2 C7C_2 109.3(10) . . ?
O5C_2 C8C_2 H8CA_2 109.8 . . ?
O5C_2 C8C_2 H8CB_2 109.8 . . ?
C7C_2 C8C_2 H8CA_2 109.8 . . ?
C7C_2 C8C_2 H8CB_2 109.8 . . ?
H8CA_2 C8C_2 H8CB_2 108.3 . . ?
O5C_2 C9C_2 H9CA_2 110.5 . . ?
O5C_2 C9C_2 H9CB_2 110.5 . . ?
O5C_2 C9C_2 C10C_2 106.1(13) . . ?
H9CA_2 C9C_2 H9CB_2 108.7 . . ?
C10C_2 C9C_2 H9CA_2 110.5 . . ?
C10C_2 C9C_2 H9CB_2 110.5 . . ?
O6C_2 C10C_2 C9C_2 110.2(12) . . ?
O6C_2 C10C_2 H10A_2 109.6 . . ?
O6C_2 C10C_2 H10B_2 109.6 . . ?
C9C_2 C10C_2 H10A_2 109.6 . . ?
C9C_2 C10C_2 H10B_2 109.6 . . ?
H10A_2 C10C_2 H10B_2 108.1 . . ?
O6C_2 C11C_2 H11A_2 110.2 . . ?
O6C_2 C11C_2 H11B_2 110.2 . . ?
O6C_2 C11C_2 C12C_2 107.5(12) . . ?
H11A_2 C11C_2 H11B_2 108.5 . . ?
C12C_2 C11C_2 H11A_2 110.2 . . ?
C12C_2 C11C_2 H11B_2 110.2 . . ?
O1C_2 C12C_2 C11C_2 110.5(12) . . ?
O1C_2 C12C_2 H12A_2 109.6 . . ?
O1C_2 C12C_2 H12B_2 109.6 . . ?
C11C_2 C12C_2 H12A_2 109.6 . . ?
C11C_2 C12C_2 H12B_2 109.6 . . ?
H12A_2 C12C_2 H12B_2 108.1 . . ?
C1C_3 O1C_3 K1B 118.4(8) . . ?
C12C_3 O1C_3 K1B 118.0(8) . . ?
C12C_3 O1C_3 C1C_3 110.6(5) . . ?
C2C_3 O2C_3 K1B 108.3(9) . . ?
C2C_3 O2C_3 C3C_3 110.4(5) . . ?
C3C_3 O2C_3 K1B 111.4(8) . . ?
C4C_3 O3C_3 K1B 119.0(8) . . ?
C4C_3 O3C_3 C5C_3 111.0(5) . . ?
C5C_3 O3C_3 K1B 116.2(7) . . ?
C6C_3 O4C_3 K1B 111.6(9) . . ?
C7C_3 O4C_3 K1B 101.5(7) . . ?
C7C_3 O4C_3 C6C_3 111.2(5) . . ?
C8C_3 O5C_3 K1B 113.6(8) . . ?
C9C_3 O5C_3 K1B 118.0(9) . . ?
C9C_3 O5C_3 C8C_3 112.1(8) . . ?
C10C_3 O6C_3 K1B 114.8(10) . . ?
C11C_3 O6C_3 K1B 111.3(10) . . ?
C11C_3 O6C_3 C10C_3 110.8(5) . . ?
O1C_3 C1C_3 H1CA_3 110.3 . . ?
O1C_3 C1C_3 H1CB_3 110.3 . . ?
O1C_3 C1C_3 C2C_3 106.9(11) . . ?
H1CA_3 C1C_3 H1CB_3 108.6 . . ?
C2C_3 C1C_3 H1CA_3 110.3 . . ?
C2C_3 C1C_3 H1CB_3 110.3 . . ?
O2C_3 C2C_3 C1C_3 108.1(11) . . ?
O2C_3 C2C_3 H2CA_3 110.1 . . ?
O2C_3 C2C_3 H2CB_3 110.1 . . ?
C1C_3 C2C_3 H2CA_3 110.1 . . ?
C1C_3 C2C_3 H2CB_3 110.1 . . ?
H2CA_3 C2C_3 H2CB_3 108.4 . . ?
O2C_3 C3C_3 H3CA_3 109.6 . . ?
O2C_3 C3C_3 H3CB_3 109.6 . . ?
O2C_3 C3C_3 C4C_3 110.5(11) . . ?
H3CA_3 C3C_3 H3CB_3 108.1 . . ?
C4C_3 C3C_3 H3CA_3 109.6 . . ?
C4C_3 C3C_3 H3CB_3 109.6 . . ?
O3C_3 C4C_3 C3C_3 105.1(10) . . ?
O3C_3 C4C_3 H4CA_3 110.7 . . ?
O3C_3 C4C_3 H4CB_3 110.7 . . ?
C3C_3 C4C_3 H4CA_3 110.7 . . ?
C3C_3 C4C_3 H4CB_3 110.7 . . ?
H4CA_3 C4C_3 H4CB_3 108.8 . . ?
O3C_3 C5C_3 H5CA_3 109.7 . . ?
O3C_3 C5C_3 H5CB_3 109.7 . . ?
O3C_3 C5C_3 C6C_3 109.9(10) . . ?
H5CA_3 C5C_3 H5CB_3 108.2 . . ?
C6C_3 C5C_3 H5CA_3 109.7 . . ?
C6C_3 C5C_3 H5CB_3 109.7 . . ?
O4C_3 C6C_3 C5C_3 105.1(10) . . ?
O4C_3 C6C_3 H6CA_3 110.7 . . ?
O4C_3 C6C_3 H6CB_3 110.7 . . ?
C5C_3 C6C_3 H6CA_3 110.7 . . ?
C5C_3 C6C_3 H6CB_3 110.7 . . ?
H6CA_3 C6C_3 H6CB_3 108.8 . . ?
K1B C7C_3 H7CA_3 161.7 . . ?
K1B C7C_3 H7CB_3 71.9 . . ?
O4C_3 C7C_3 K1B 54.5(6) . . ?
O4C_3 C7C_3 H7CA_3 110.6 . . ?
O4C_3 C7C_3 H7CB_3 110.6 . . ?
O4C_3 C7C_3 C8C_3 105.7(11) . . ?
H7CA_3 C7C_3 H7CB_3 108.7 . . ?
C8C_3 C7C_3 K1B 85.4(8) . . ?
C8C_3 C7C_3 H7CA_3 110.6 . . ?
C8C_3 C7C_3 H7CB_3 110.6 . . ?
O5C_3 C8C_3 C7C_3 108.9(10) . . ?
O5C_3 C8C_3 H8CA_3 109.9 . . ?
O5C_3 C8C_3 H8CB_3 109.9 . . ?
C7C_3 C8C_3 H8CA_3 109.9 . . ?
C7C_3 C8C_3 H8CB_3 109.9 . . ?
H8CA_3 C8C_3 H8CB_3 108.3 . . ?
O5C_3 C9C_3 H9CA_3 110.5 . . ?
O5C_3 C9C_3 H9CB_3 110.5 . . ?
O5C_3 C9C_3 C10C_3 106.2(13) . . ?
H9CA_3 C9C_3 H9CB_3 108.7 . . ?
C10C_3 C9C_3 H9CA_3 110.5 . . ?
C10C_3 C9C_3 H9CB_3 110.5 . . ?
O6C_3 C10C_3 C9C_3 110.4(12) . . ?
O6C_3 C10C_3 H10A_3 109.6 . . ?
O6C_3 C10C_3 H10B_3 109.6 . . ?
C9C_3 C10C_3 H10A_3 109.6 . . ?
C9C_3 C10C_3 H10B_3 109.6 . . ?
H10A_3 C10C_3 H10B_3 108.1 . . ?
O6C_3 C11C_3 H11A_3 110.2 . . ?
O6C_3 C11C_3 H11B_3 110.2 . . ?
O6C_3 C11C_3 C12C_3 107.5(11) . . ?
H11A_3 C11C_3 H11B_3 108.5 . . ?
C12C_3 C11C_3 H11A_3 110.2 . . ?
C12C_3 C11C_3 H11B_3 110.2 . . ?
O1C_3 C12C_3 C11C_3 110.3(12) . . ?
O1C_3 C12C_3 H12A_3 109.6 . . ?
O1C_3 C12C_3 H12B_3 109.6 . . ?
C11C_3 C12C_3 H12A_3 109.6 . . ?
C11C_3 C12C_3 H12B_3 109.6 . . ?
H12A_3 C12C_3 H12B_3 108.1 . . ?
N1_4 P1_4 N5_4 121.0(6) . . ?
N1_4 P1_4 N6_4 119.3(6) . . ?
N1_4 P1_4 N7_4 113.2(5) . . ?
N5_4 P1_4 N6_4 91.0(5) . . ?
N7_4 P1_4 N5_4 103.7(6) . . ?
N7_4 P1_4 N6_4 105.5(6) . . ?
P1_4 N1_4 Ce1 178.5(5) . . ?
C2_4 N5_4 P1_4 114.0(7) . . ?
C2_4 N5_4 C7_4 119.8(9) . . ?
C7_4 N5_4 P1_4 126.2(8) . . ?
C1_4 N6_4 P1_4 112.4(8) . . ?
C1_4 N6_4 C3_4 119.7(10) . . ?
C3_4 N6_4 P1_4 122.2(8) . . ?
C11_4 N7_4 P1_4 121.6(9) . . ?
C13_4 N7_4 P1_4 119.2(8) . . ?
C13_4 N7_4 C11_4 118.7(10) . . ?
N6_4 C1_4 H1A_4 110.3 . . ?
N6_4 C1_4 H1B_4 110.3 . . ?
N6_4 C1_4 C2_4 106.9(10) . . ?
H1A_4 C1_4 H1B_4 108.6 . . ?
C2_4 C1_4 H1A_4 110.3 . . ?
C2_4 C1_4 H1B_4 110.3 . . ?
N5_4 C2_4 C1_4 108.7(10) . . ?
N5_4 C2_4 H2A_4 109.9 . . ?
N5_4 C2_4 H2B_4 109.9 . . ?
C1_4 C2_4 H2A_4 109.9 . . ?
C1_4 C2_4 H2B_4 109.9 . . ?
H2A_4 C2_4 H2B_4 108.3 . . ?
N6_4 C3_4 C4_4 112.2(10) . . ?
N6_4 C3_4 C5_4 110.1(9) . . ?
N6_4 C3_4 C6_4 110.5(9) . . ?
C4_4 C3_4 C6_4 106.6(10) . . ?
C5_4 C3_4 C4_4 106.5(10) . . ?
C5_4 C3_4 C6_4 110.9(10) . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_4 C5_4 H5A_4 109.5 . . ?
C3_4 C5_4 H5B_4 109.5 . . ?
C3_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C3_4 C6_4 H6A_4 109.5 . . ?
C3_4 C6_4 H6B_4 109.5 . . ?
C3_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
N5_4 C7_4 C8_4 111.1(9) . . ?
N5_4 C7_4 C9_4 111.0(9) . . ?
N5_4 C7_4 C10_4 110.5(9) . . ?
C8_4 C7_4 C9_4 106.8(9) . . ?
C10_4 C7_4 C8_4 107.3(9) . . ?
C10_4 C7_4 C9_4 110.0(9) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
N7_4 C11_4 H11A_4 108.2 . . ?
N7_4 C11_4 H11B_4 108.2 . . ?
N7_4 C11_4 C12_4 116.2(10) . . ?
H11A_4 C11_4 H11B_4 107.4 . . ?
C12_4 C11_4 H11A_4 108.2 . . ?
C12_4 C11_4 H11B_4 108.2 . . ?
C11_4 C12_4 H12A_4 109.5 . . ?
C11_4 C12_4 H12B_4 109.5 . . ?
C11_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
N7_4 C13_4 H13A_4 106.3 . . ?
N7_4 C13_4 H13B_4 106.3 . . ?
N7_4 C13_4 C14_4 124.2(10) . . ?
H13A_4 C13_4 H13B_4 106.4 . . ?
C14_4 C13_4 H13A_4 106.3 . . ?
C14_4 C13_4 H13B_4 106.3 . . ?
C13_4 C14_4 H14A_4 109.5 . . ?
C13_4 C14_4 H14B_4 109.5 . . ?
C13_4 C14_4 H14C_4 109.5 . . ?
H14A_4 C14_4 H14B_4 109.5 . . ?
H14A_4 C14_4 H14C_4 109.5 . . ?
H14B_4 C14_4 H14C_4 109.5 . . ?
N1_5 P1_5 N6_5 120.7(5) . . ?
N1_5 P1_5 N5_5 119.4(4) . . ?
N1_5 P1_5 N7_5 113.3(5) . . ?
N6_5 P1_5 N5_5 91.2(4) . . ?
N7_5 P1_5 N6_5 103.6(5) . . ?
N7_5 P1_5 N5_5 105.3(5) . . ?
P1_5 N1_5 Ce1 157.3(5) . . ?
C2_5 N6_5 P1_5 113.8(7) . . ?
C2_5 N6_5 C3_5 119.0(8) . . ?
C3_5 N6_5 P1_5 125.2(7) . . ?
C1_5 N5_5 P1_5 112.3(7) . . ?
C1_5 N5_5 C7_5 119.0(9) . . ?
C7_5 N5_5 P1_5 121.9(7) . . ?
C11_5 N7_5 P1_5 121.5(7) . . ?
C13_5 N7_5 P1_5 119.5(8) . . ?
C13_5 N7_5 C11_5 117.8(9) . . ?
N5_5 C1_5 H1A_5 110.2 . . ?
N5_5 C1_5 H1B_5 110.2 . . ?
N5_5 C1_5 C2_5 107.4(9) . . ?
H1A_5 C1_5 H1B_5 108.5 . . ?
C2_5 C1_5 H1A_5 110.2 . . ?
C2_5 C1_5 H1B_5 110.2 . . ?
N6_5 C2_5 C1_5 109.1(9) . . ?
N6_5 C2_5 H2A_5 109.9 . . ?
N6_5 C2_5 H2B_5 109.9 . . ?
C1_5 C2_5 H2A_5 109.9 . . ?
C1_5 C2_5 H2B_5 109.9 . . ?
H2A_5 C2_5 H2B_5 108.3 . . ?
N5_5 C7_5 C10_5 112.0(9) . . ?
N5_5 C7_5 C9_5 110.2(9) . . ?
N5_5 C7_5 C8_5 110.4(8) . . ?
C10_5 C7_5 C8_5 106.7(9) . . ?
C9_5 C7_5 C10_5 106.6(9) . . ?
C9_5 C7_5 C8_5 110.9(10) . . ?
C7_5 C10_5 H10A_5 109.5 . . ?
C7_5 C10_5 H10B_5 109.5 . . ?
C7_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
N6_5 C3_5 C6_5 111.0(8) . . ?
N6_5 C3_5 C5_5 110.8(8) . . ?
N6_5 C3_5 C4_5 110.3(8) . . ?
C6_5 C3_5 C5_5 107.1(8) . . ?
C4_5 C3_5 C6_5 107.5(8) . . ?
C4_5 C3_5 C5_5 110.0(8) . . ?
C3_5 C6_5 H6A_5 109.5 . . ?
C3_5 C6_5 H6B_5 109.5 . . ?
C3_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C3_5 C5_5 H5A_5 109.5 . . ?
C3_5 C5_5 H5B_5 109.5 . . ?
C3_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
N7_5 C11_5 H11A_5 108.4 . . ?
N7_5 C11_5 H11B_5 108.4 . . ?
N7_5 C11_5 C12_5 115.5(9) . . ?
H11A_5 C11_5 H11B_5 107.5 . . ?
C12_5 C11_5 H11A_5 108.4 . . ?
C12_5 C11_5 H11B_5 108.4 . . ?
C11_5 C12_5 H12A_5 109.5 . . ?
C11_5 C12_5 H12B_5 109.5 . . ?
C11_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
N7_5 C13_5 H13A_5 106.6 . . ?
N7_5 C13_5 H13B_5 106.6 . . ?
N7_5 C13_5 C14_5 122.7(10) . . ?
H13A_5 C13_5 H13B_5 106.6 . . ?
C14_5 C13_5 H13A_5 106.6 . . ?
C14_5 C13_5 H13B_5 106.6 . . ?
C13_5 C14_5 H14A_5 109.5 . . ?
C13_5 C14_5 H14B_5 109.5 . . ?
C13_5 C14_5 H14C_5 109.5 . . ?
H14A_5 C14_5 H14B_5 109.5 . . ?
H14A_5 C14_5 H14C_5 109.5 . . ?
H14B_5 C14_5 H14C_5 109.5 . . ?
N3_7 P3_7 N12_7 121.7(4) . . ?
N3_7 P3_7 N11_7 121.8(5) . . ?
N3_7 P3_7 N13_7 112.7(4) . . ?
N11_7 P3_7 N12_7 90.7(4) . . ?
N13_7 P3_7 N12_7 103.6(4) . . ?
N13_7 P3_7 N11_7 102.6(5) . . ?
P3_7 N3_7 Ce1 167.1(5) . . ?
C30_7 N12_7 P3_7 109.1(7) . . ?
C30_7 N12_7 C31_7 113.2(8) . . ?
C31_7 N12_7 P3_7 122.5(6) . . ?
C29_7 N11_7 P3_7 113.1(7) . . ?
C29_7 N11_7 C35_7 118.7(9) . . ?
C35_7 N11_7 P3_7 123.5(7) . . ?
C39_7 N13_7 P3_7 121.0(7) . . ?
C39_7 N13_7 C41_7 115.8(9) . . ?
C41_7 N13_7 P3_7 123.1(7) . . ?
N11_7 C29_7 H29A_7 110.3 . . ?
N11_7 C29_7 H29B_7 110.3 . . ?
N11_7 C29_7 C30_7 107.3(8) . . ?
H29A_7 C29_7 H29B_7 108.5 . . ?
C30_7 C29_7 H29A_7 110.3 . . ?
C30_7 C29_7 H29B_7 110.3 . . ?
N12_7 C30_7 C29_7 103.9(9) . . ?
N12_7 C30_7 H30A_7 111.0 . . ?
N12_7 C30_7 H30B_7 111.0 . . ?
C29_7 C30_7 H30A_7 111.0 . . ?
C29_7 C30_7 H30B_7 111.0 . . ?
H30A_7 C30_7 H30B_7 109.0 . . ?
N11_7 C35_7 C36_7 109.0(9) . . ?
N11_7 C35_7 C38_7 112.0(10) . . ?
N11_7 C35_7 C37_7 107.6(10) . . ?
C36_7 C35_7 C38_7 109.6(12) . . ?
C36_7 C35_7 C37_7 107.2(10) . . ?
C38_7 C35_7 C37_7 111.3(11) . . ?
C35_7 C36_7 H36A_7 109.5 . . ?
C35_7 C36_7 H36B_7 109.5 . . ?
C35_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
C35_7 C38_7 H38A_7 109.5 . . ?
C35_7 C38_7 H38B_7 109.5 . . ?
C35_7 C38_7 H38C_7 109.5 . . ?
H38A_7 C38_7 H38B_7 109.5 . . ?
H38A_7 C38_7 H38C_7 109.5 . . ?
H38B_7 C38_7 H38C_7 109.5 . . ?
C35_7 C37_7 H37A_7 109.5 . . ?
C35_7 C37_7 H37B_7 109.5 . . ?
C35_7 C37_7 H37C_7 109.5 . . ?
H37A_7 C37_7 H37B_7 109.5 . . ?
H37A_7 C37_7 H37C_7 109.5 . . ?
H37B_7 C37_7 H37C_7 109.5 . . ?
N12_7 C31_7 C34_7 108.6(8) . . ?
N12_7 C31_7 C33_7 108.6(9) . . ?
N12_7 C31_7 C32_7 113.9(9) . . ?
C33_7 C31_7 C34_7 107.9(10) . . ?
C32_7 C31_7 C34_7 108.2(10) . . ?
C32_7 C31_7 C33_7 109.4(9) . . ?
C31_7 C34_7 H34A_7 109.5 . . ?
C31_7 C34_7 H34B_7 109.5 . . ?
C31_7 C34_7 H34C_7 109.5 . . ?
H34A_7 C34_7 H34B_7 109.5 . . ?
H34A_7 C34_7 H34C_7 109.5 . . ?
H34B_7 C34_7 H34C_7 109.5 . . ?
C31_7 C33_7 H33A_7 109.5 . . ?
C31_7 C33_7 H33B_7 109.5 . . ?
C31_7 C33_7 H33C_7 109.5 . . ?
H33A_7 C33_7 H33B_7 109.5 . . ?
H33A_7 C33_7 H33C_7 109.5 . . ?
H33B_7 C33_7 H33C_7 109.5 . . ?
C31_7 C32_7 H32A_7 109.5 . . ?
C31_7 C32_7 H32B_7 109.5 . . ?
C31_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
N13_7 C39_7 H39A_7 108.9 . . ?
N13_7 C39_7 H39B_7 108.9 . . ?
N13_7 C39_7 C40_7 113.4(10) . . ?
H39A_7 C39_7 H39B_7 107.7 . . ?
C40_7 C39_7 H39A_7 108.9 . . ?
C40_7 C39_7 H39B_7 108.9 . . ?
C39_7 C40_7 H40A_7 109.5 . . ?
C39_7 C40_7 H40B_7 109.5 . . ?
C39_7 C40_7 H40C_7 109.5 . . ?
H40A_7 C40_7 H40B_7 109.5 . . ?
H40A_7 C40_7 H40C_7 109.5 . . ?
H40B_7 C40_7 H40C_7 109.5 . . ?
N13_7 C41_7 H41A_7 108.7 . . ?
N13_7 C41_7 H41B_7 108.7 . . ?
N13_7 C41_7 C42_7 114.1(10) . . ?
H41A_7 C41_7 H41B_7 107.6 . . ?
C42_7 C41_7 H41A_7 108.7 . . ?
C42_7 C41_7 H41B_7 108.7 . . ?
C41_7 C42_7 H42A_7 109.5 . . ?
C41_7 C42_7 H42B_7 109.5 . . ?
C41_7 C42_7 H42C_7 109.5 . . ?
H42A_7 C42_7 H42B_7 109.5 . . ?
H42A_7 C42_7 H42C_7 109.5 . . ?
H42B_7 C42_7 H42C_7 109.5 . . ?
N2_8 P2_8 N9_8 117.6(9) . . ?
N2_8 P2_8 N8_8 122.6(10) . . ?
N2_8 P2_8 N10_8 117.0(9) . . ?
N8_8 P2_8 N9_8 90.8(10) . . ?
N10_8 P2_8 N9_8 103.8(10) . . ?
N10_8 P2_8 N8_8 100.4(10) . . ?
P2_8 N2_8 Ce1 176.8(7) . . ?
C16_8 N9_8 P2_8 106.4(16) . . ?
C16_8 N9_8 C17_8 117.3(18) . . ?
C17_8 N9_8 P2_8 117.3(15) . . ?
C15_8 N8_8 P2_8 111.3(16) . . ?
C15_8 N8_8 C21_8 121.0(19) . . ?
C21_8 N8_8 P2_8 122.8(17) . . ?
C25_8 N10_8 P2_8 119.3(15) . . ?
C27_8 N10_8 P2_8 122.2(17) . . ?
C27_8 N10_8 C25_8 114.2(19) . . ?
N8_8 C15_8 H15A_8 110.4 . . ?
N8_8 C15_8 H15B_8 110.4 . . ?
N8_8 C15_8 C16_8 107(2) . . ?
H15A_8 C15_8 H15B_8 108.6 . . ?
C16_8 C15_8 H15A_8 110.4 . . ?
C16_8 C15_8 H15B_8 110.4 . . ?
N9_8 C16_8 C15_8 100(2) . . ?
N9_8 C16_8 H16A_8 111.8 . . ?
N9_8 C16_8 H16B_8 111.8 . . ?
C15_8 C16_8 H16A_8 111.8 . . ?
C15_8 C16_8 H16B_8 111.8 . . ?
H16A_8 C16_8 H16B_8 109.6 . . ?
N8_8 C21_8 C24_8 109(2) . . ?
N8_8 C21_8 C22_8 107(2) . . ?
C24_8 C21_8 C22_8 108(2) . . ?
C23_8 C21_8 N8_8 110(2) . . ?
C23_8 C21_8 C24_8 113(2) . . ?
C23_8 C21_8 C22_8 109(2) . . ?
C21_8 C24_8 H24A_8 109.5 . . ?
C21_8 C24_8 H24B_8 109.5 . . ?
C21_8 C24_8 H24C_8 109.5 . . ?
H24A_8 C24_8 H24B_8 109.5 . . ?
H24A_8 C24_8 H24C_8 109.5 . . ?
H24B_8 C24_8 H24C_8 109.5 . . ?
C21_8 C23_8 H23A_8 109.5 . . ?
C21_8 C23_8 H23B_8 109.5 . . ?
C21_8 C23_8 H23C_8 109.5 . . ?
H23A_8 C23_8 H23B_8 109.5 . . ?
H23A_8 C23_8 H23C_8 109.5 . . ?
H23B_8 C23_8 H23C_8 109.5 . . ?
C21_8 C22_8 H22A_8 109.5 . . ?
C21_8 C22_8 H22B_8 109.5 . . ?
C21_8 C22_8 H22C_8 109.5 . . ?
H22A_8 C22_8 H22B_8 109.5 . . ?
H22A_8 C22_8 H22C_8 109.5 . . ?
H22B_8 C22_8 H22C_8 109.5 . . ?
N9_8 C17_8 C20_8 109.1(17) . . ?
N9_8 C17_8 C19_8 105.6(17) . . ?
N9_8 C17_8 C18_8 112.6(17) . . ?
C19_8 C17_8 C20_8 107.9(18) . . ?
C18_8 C17_8 C20_8 111.8(18) . . ?
C18_8 C17_8 C19_8 109.4(19) . . ?
C17_8 C20_8 H20A_8 109.5 . . ?
C17_8 C20_8 H20B_8 109.5 . . ?
C17_8 C20_8 H20C_8 109.5 . . ?
H20A_8 C20_8 H20B_8 109.5 . . ?
H20A_8 C20_8 H20C_8 109.5 . . ?
H20B_8 C20_8 H20C_8 109.5 . . ?
C17_8 C19_8 H19A_8 109.5 . . ?
C17_8 C19_8 H19B_8 109.5 . . ?
C17_8 C19_8 H19C_8 109.5 . . ?
H19A_8 C19_8 H19B_8 109.5 . . ?
H19A_8 C19_8 H19C_8 109.5 . . ?
H19B_8 C19_8 H19C_8 109.5 . . ?
C17_8 C18_8 H18A_8 109.5 . . ?
C17_8 C18_8 H18B_8 109.5 . . ?
C17_8 C18_8 H18C_8 109.5 . . ?
H18A_8 C18_8 H18B_8 109.5 . . ?
H18A_8 C18_8 H18C_8 109.5 . . ?
H18B_8 C18_8 H18C_8 109.5 . . ?
N10_8 C25_8 H25A_8 108.9 . . ?
N10_8 C25_8 H25B_8 108.9 . . ?
H25A_8 C25_8 H25B_8 107.8 . . ?
C26_8 C25_8 N10_8 113.2(19) . . ?
C26_8 C25_8 H25A_8 108.9 . . ?
C26_8 C25_8 H25B_8 108.9 . . ?
C25_8 C26_8 H26A_8 109.5 . . ?
C25_8 C26_8 H26B_8 109.5 . . ?
C25_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
N10_8 C27_8 H27A_8 109.3 . . ?
N10_8 C27_8 H27B_8 109.3 . . ?
N10_8 C27_8 C28_8 112(2) . . ?
H27A_8 C27_8 H27B_8 107.9 . . ?
C28_8 C27_8 H27A_8 109.3 . . ?
C28_8 C27_8 H27B_8 109.3 . . ?
C27_8 C28_8 H28A_8 109.5 . . ?
C27_8 C28_8 H28B_8 109.5 . . ?
C27_8 C28_8 H28C_8 109.5 . . ?
H28A_8 C28_8 H28B_8 109.5 . . ?
H28A_8 C28_8 H28C_8 109.5 . . ?
H28B_8 C28_8 H28C_8 109.5 . . ?
N1_9 P1_9 N5_9 121.6(5) . . ?
N1_9 P1_9 N6_9 118.6(5) . . ?
N1_9 P1_9 N7_9 112.8(5) . . ?
N5_9 P1_9 N6_9 91.4(5) . . ?
N7_9 P1_9 N5_9 103.6(6) . . ?
N7_9 P1_9 N6_9 105.8(5) . . ?
P1_9 N1_9 Ce1 163.1(5) . . ?
C2_9 N5_9 P1_9 112.6(8) . . ?
C2_9 N5_9 C7_9 117.2(9) . . ?
C7_9 N5_9 P1_9 124.8(8) . . ?
C1_9 N6_9 P1_9 114.7(7) . . ?
C1_9 N6_9 C3_9 121.0(9) . . ?
C3_9 N6_9 P1_9 124.0(8) . . ?
C11_9 N7_9 P1_9 120.2(8) . . ?
C13_9 N7_9 P1_9 118.4(8) . . ?
C13_9 N7_9 C11_9 116.9(10) . . ?
N6_9 C1_9 H1A_9 110.2 . . ?
N6_9 C1_9 H1B_9 110.2 . . ?
N6_9 C1_9 C2_9 107.5(10) . . ?
H1A_9 C1_9 H1B_9 108.5 . . ?
C2_9 C1_9 H1A_9 110.2 . . ?
C2_9 C1_9 H1B_9 110.2 . . ?
N5_9 C2_9 C1_9 108.2(10) . . ?
N5_9 C2_9 H2A_9 110.1 . . ?
N5_9 C2_9 H2B_9 110.1 . . ?
C1_9 C2_9 H2A_9 110.1 . . ?
C1_9 C2_9 H2B_9 110.1 . . ?
H2A_9 C2_9 H2B_9 108.4 . . ?
N6_9 C3_9 C4_9 112.7(10) . . ?
N6_9 C3_9 C5_9 110.4(9) . . ?
N6_9 C3_9 C6_9 110.4(9) . . ?
C4_9 C3_9 C6_9 106.4(10) . . ?
C5_9 C3_9 C4_9 106.1(10) . . ?
C5_9 C3_9 C6_9 110.7(10) . . ?
C3_9 C4_9 H4A_9 109.5 . . ?
C3_9 C4_9 H4B_9 109.5 . . ?
C3_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C3_9 C5_9 H5A_9 109.5 . . ?
C3_9 C5_9 H5B_9 109.5 . . ?
C3_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
C3_9 C6_9 H6A_9 109.5 . . ?
C3_9 C6_9 H6B_9 109.5 . . ?
C3_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
N5_9 C7_9 C8_9 111.2(8) . . ?
N5_9 C7_9 C9_9 111.0(8) . . ?
N5_9 C7_9 C10_9 109.9(8) . . ?
C8_9 C7_9 C9_9 107.2(9) . . ?
C8_9 C7_9 C10_9 107.5(9) . . ?
C10_9 C7_9 C9_9 109.9(9) . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
N7_9 C11_9 H11A_9 108.3 . . ?
N7_9 C11_9 H11B_9 108.3 . . ?
N7_9 C11_9 C12_9 115.8(10) . . ?
H11A_9 C11_9 H11B_9 107.4 . . ?
C12_9 C11_9 H11A_9 108.3 . . ?
C12_9 C11_9 H11B_9 108.3 . . ?
C11_9 C12_9 H12A_9 109.5 . . ?
C11_9 C12_9 H12B_9 109.5 . . ?
C11_9 C12_9 H12C_9 109.5 . . ?
H12A_9 C12_9 H12B_9 109.5 . . ?
H12A_9 C12_9 H12C_9 109.5 . . ?
H12B_9 C12_9 H12C_9 109.5 . . ?
N7_9 C13_9 H13A_9 106.6 . . ?
N7_9 C13_9 H13B_9 106.6 . . ?
N7_9 C13_9 C14_9 122.9(11) . . ?
H13A_9 C13_9 H13B_9 106.6 . . ?
C14_9 C13_9 H13A_9 106.6 . . ?
C14_9 C13_9 H13B_9 106.6 . . ?
C13_9 C14_9 H14A_9 109.5 . . ?
C13_9 C14_9 H14B_9 109.5 . . ?
C13_9 C14_9 H14C_9 109.5 . . ?
H14A_9 C14_9 H14B_9 109.5 . . ?
H14A_9 C14_9 H14C_9 109.5 . . ?
H14B_9 C14_9 H14C_9 109.5 . . ?
N4_10 P4_10 N14_10 122.8(12) . . ?
N4_10 P4_10 N15_10 120.7(11) . . ?
N4_10 P4_10 N16_10 112.2(11) . . ?
N14_10 P4_10 N15_10 90.4(11) . . ?
N16_10 P4_10 N14_10 105.3(12) . . ?
N16_10 P4_10 N15_10 101.7(12) . . ?
P4_10 N4_10 Ce1 174.7(8) . . ?
C43_10 N14_10 P4_10 114.5(16) . . ?
C43_10 N14_10 C49_10 118.2(19) . . ?
C49_10 N14_10 P4_10 127.3(17) . . ?
C44_10 N15_10 P4_10 104.6(15) . . ?
C45_10 N15_10 P4_10 121.7(16) . . ?
C45_10 N15_10 C44_10 114.2(19) . . ?
C53_10 N16_10 P4_10 118.7(17) . . ?
C53_10 N16_10 C55_10 118(2) . . ?
C55_10 N16_10 P4_10 114.2(16) . . ?
N15_10 C44_10 H44A_10 111.4 . . ?
N15_10 C44_10 H44B_10 111.4 . . ?
H44A_10 C44_10 H44B_10 109.2 . . ?
C43_10 C44_10 N15_10 102.0(19) . . ?
C43_10 C44_10 H44A_10 111.4 . . ?
C43_10 C44_10 H44B_10 111.4 . . ?
N14_10 C43_10 C44_10 105.6(19) . . ?
N14_10 C43_10 H43A_10 110.6 . . ?
N14_10 C43_10 H43B_10 110.6 . . ?
C44_10 C43_10 H43A_10 110.6 . . ?
C44_10 C43_10 H43B_10 110.6 . . ?
H43A_10 C43_10 H43B_10 108.8 . . ?
N15_10 C45_10 C46_10 109(2) . . ?
N15_10 C45_10 C48_10 113(2) . . ?
N15_10 C45_10 C47_10 109(2) . . ?
C46_10 C45_10 C48_10 110(2) . . ?
C46_10 C45_10 C47_10 109(2) . . ?
C47_10 C45_10 C48_10 107(2) . . ?
C45_10 C46_10 H46A_10 109.5 . . ?
C45_10 C46_10 H46B_10 109.5 . . ?
C45_10 C46_10 H46C_10 109.5 . . ?
H46A_10 C46_10 H46B_10 109.5 . . ?
H46A_10 C46_10 H46C_10 109.5 . . ?
H46B_10 C46_10 H46C_10 109.5 . . ?
C45_10 C48_10 H48A_10 109.5 . . ?
C45_10 C48_10 H48B_10 109.5 . . ?
C45_10 C48_10 H48C_10 109.5 . . ?
H48A_10 C48_10 H48B_10 109.5 . . ?
H48A_10 C48_10 H48C_10 109.5 . . ?
H48B_10 C48_10 H48C_10 109.5 . . ?
C45_10 C47_10 H47A_10 109.5 . . ?
C45_10 C47_10 H47B_10 109.5 . . ?
C45_10 C47_10 H47C_10 109.5 . . ?
H47A_10 C47_10 H47B_10 109.5 . . ?
H47A_10 C47_10 H47C_10 109.5 . . ?
H47B_10 C47_10 H47C_10 109.5 . . ?
N14_10 C49_10 C52_10 111(2) . . ?
N14_10 C49_10 C51_10 105(2) . . ?
N14_10 C49_10 C50_10 105(2) . . ?
C52_10 C49_10 C51_10 110(2) . . ?
C50_10 C49_10 C52_10 113(2) . . ?
C50_10 C49_10 C51_10 113(2) . . ?
C49_10 C52_10 H52A_10 109.5 . . ?
C49_10 C52_10 H52B_10 109.5 . . ?
C49_10 C52_10 H52C_10 109.5 . . ?
H52A_10 C52_10 H52B_10 109.5 . . ?
H52A_10 C52_10 H52C_10 109.5 . . ?
H52B_10 C52_10 H52C_10 109.5 . . ?
C49_10 C51_10 H51A_10 109.5 . . ?
C49_10 C51_10 H51B_10 109.5 . . ?
C49_10 C51_10 H51C_10 109.5 . . ?
H51A_10 C51_10 H51B_10 109.5 . . ?
H51A_10 C51_10 H51C_10 109.5 . . ?
H51B_10 C51_10 H51C_10 109.5 . . ?
C49_10 C50_10 H50A_10 109.5 . . ?
C49_10 C50_10 H50B_10 109.5 . . ?
C49_10 C50_10 H50C_10 109.5 . . ?
H50A_10 C50_10 H50B_10 109.5 . . ?
H50A_10 C50_10 H50C_10 109.5 . . ?
H50B_10 C50_10 H50C_10 109.5 . . ?
N16_10 C53_10 H53A_10 109.8 . . ?
N16_10 C53_10 H53B_10 109.8 . . ?
N16_10 C53_10 C54_10 109.2(19) . . ?
H53A_10 C53_10 H53B_10 108.3 . . ?
C54_10 C53_10 H53A_10 109.8 . . ?
C54_10 C53_10 H53B_10 109.8 . . ?
C53_10 C54_10 H54A_10 109.5 . . ?
C53_10 C54_10 H54B_10 109.5 . . ?
C53_10 C54_10 H54C_10 109.5 . . ?
H54A_10 C54_10 H54B_10 109.5 . . ?
H54A_10 C54_10 H54C_10 109.5 . . ?
H54B_10 C54_10 H54C_10 109.5 . . ?
N16_10 C55_10 H55A_10 106.3 . . ?
N16_10 C55_10 H55B_10 106.3 . . ?
N16_10 C55_10 C56_10 124.0(19) . . ?
H55A_10 C55_10 H55B_10 106.4 . . ?
C56_10 C55_10 H55A_10 106.3 . . ?
C56_10 C55_10 H55B_10 106.3 . . ?
K1A C56_10 H56A_10 81.0 . . ?
K1A C56_10 H56B_10 54.5 . . ?
K1A C56_10 H56C_10 77.1 . . ?
C55_10 C56_10 K1A 163.8(16) . . ?
C55_10 C56_10 H56A_10 109.5 . . ?
C55_10 C56_10 H56B_10 109.5 . . ?
C55_10 C56_10 H56C_10 109.5 . . ?
H56A_10 C56_10 H56B_10 109.5 . . ?
H56A_10 C56_10 H56C_10 109.5 . . ?
H56B_10 C56_10 H56C_10 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1A O1S C1S C2S 98.4(9) . . . . ?
K1A O1S C12S C11S -7.1(11) . . . . ?
K1A O2 C11S C12S 69.7(13) . . . . ?
K1A O2 C10S C9S 52.5(11) . . . . ?
K1A O1C_2 C1C_2 C2C_2 30.4(16) . . . . ?
K1A O1C_2 C12C_2 C11C_2 -30.6(17) . . . . ?
K1A O2C_2 C2C_2 C1C_2 67.2(12) . . . . ?
K1A O2C_2 C3C_2 C4C_2 -59.1(14) . . . . ?
K1A O3C_2 C4C_2 C3C_2 -42.7(15) . . . . ?
K1A O3C_2 C5C_2 C6C_2 38.2(15) . . . . ?
K1A O4C_2 C6C_2 C5C_2 64.3(13) . . . . ?
K1A O4C_2 C7C_2 C8C_2 -73.7(10) . . . . ?
K1A O5C_2 C8C_2 C7C_2 -28.2(16) . . . . ?
K1A O5C_2 C9C_2 C10C_2 48.5(16) . . . . ?
K1A O6C_2 C10C_2 C9C_2 49.2(19) . . . . ?
K1A O6C_2 C11C_2 C12C_2 -62.5(16) . . . . ?
K1A C7C_2 C8C_2 O5C_2 20.4(12) . . . . ?
K1B O1S C1S C2S 106.2(9) . . . . ?
K1B O1S C12S C11S -14.0(11) . . . . ?
K1B O2 C11S C12S 71.1(12) . . . . ?
K1B O2 C10S C9S 55.6(11) . . . . ?
K1B O1C_3 C1C_3 C2C_3 35.6(15) . . . . ?
K1B O1C_3 C12C_3 C11C_3 -32.0(17) . . . . ?
K1B O2C_3 C2C_3 C1C_3 65.9(13) . . . . ?
K1B O2C_3 C3C_3 C4C_3 -57.3(13) . . . . ?
K1B O3C_3 C4C_3 C3C_3 -43.7(15) . . . . ?
K1B O3C_3 C5C_3 C6C_3 38.4(14) . . . . ?
K1B O4C_3 C6C_3 C5C_3 62.9(13) . . . . ?
K1B O4C_3 C7C_3 C8C_3 -72.3(10) . . . . ?
K1B O5C_3 C8C_3 C7C_3 -32.3(16) . . . . ?
K1B O5C_3 C9C_3 C10C_3 49.8(16) . . . . ?
K1B O6C_3 C10C_3 C9C_3 47.1(19) . . . . ?
K1B O6C_3 C11C_3 C12C_3 -62.0(16) . . . . ?
K1B C7C_3 C8C_3 O5C_3 23.9(12) . . . . ?
O2S C3S C4S O3S 66.5(17) . . . . ?
O1S C1S C2S O2S -64.7(11) . . . . ?
O1S C12S C11S K1A 5.2(8) . . . . ?
O1S C12S C11S K1B 9.5(8) . . . . ?
O1S C12S C11S O2 -46.4(15) . . . . ?
C6S O4S C7S C8S -110.4(18) . . . . ?
O4S C6S C5S O3S -63(2) . . . . ?
C1S O1S C12S C11S 166.9(9) . . . . ?
C12S O1S C1S C2S -74.8(11) . . . . ?
C2S O2S C3S C4S -177.4(9) . . . . ?
C7S C8S O5S C9S 64(3) . . . . ?
C3S O2S C2S C1S -171.9(9) . . . . ?
C4S O3S C5S C6S -178.2(15) . . . . ?
C5S O3S C4S C3S 172.4(15) . . . . ?
C5S C6S O4S C7S 168.7(11) . . . . ?
C11S O2 C10S C9S 162.7(9) . . . . ?
O5S C8S C7S O4S -36(3) . . . . ?
O5S C9S C10S O2 75.2(14) . . . . ?
C10S O2 C11S K1A -133.8(11) . . . . ?
C10S O2 C11S K1B -135.2(10) . . . . ?
C10S O2 C11S C12S -64.1(15) . . . . ?
C10S C9S O5S C8S 141.0(15) . . . . ?
C1T O1T C3T C4T -178.8(18) . . . . ?
C3T O1T C1T C2T 176.8(19) . . . . ?
O1C_2 C1C_2 C2C_2 K1A -20.4(11) . . . . ?
O1C_2 C1C_2 C2C_2 O2C_2 -66.9(17) . . . . ?
O2C_2 C3C_2 C4C_2 O3C_2 67.3(17) . . . . ?
O3C_2 C5C_2 C6C_2 O4C_2 -68.2(16) . . . . ?
O4C_2 C7C_2 C8C_2 O5C_2 73.5(16) . . . . ?
O5C_2 C9C_2 C10C_2 O6C_2 -64(2) . . . . ?
O6C_2 C11C_2 C12C_2 O1C_2 63.0(19) . . . . ?
C1C_2 O1C_2 C12C_2 C11C_2 -174.6(14) . . . . ?
C2C_2 O2C_2 C3C_2 C4C_2 -177.3(12) . . . . ?
C3C_2 O2C_2 C2C_2 K1A 122.4(12) . . . . ?
C3C_2 O2C_2 C2C_2 C1C_2 -170.4(12) . . . . ?
C4C_2 O3C_2 C5C_2 C6C_2 178.9(13) . . . . ?
C5C_2 O3C_2 C4C_2 C3C_2 177.3(12) . . . . ?
C6C_2 O4C_2 C7C_2 K1A -118.4(12) . . . . ?
C6C_2 O4C_2 C7C_2 C8C_2 167.9(12) . . . . ?
C7C_2 O4C_2 C6C_2 C5C_2 175.5(11) . . . . ?
C8C_2 O5C_2 C9C_2 C10C_2 -174.1(14) . . . . ?
C9C_2 O5C_2 C8C_2 C7C_2 -166.3(13) . . . . ?
C10C_2 O6C_2 C11C_2 C12C_2 169.4(15) . . . . ?
C11C_2 O6C_2 C10C_2 C9C_2 174.2(16) . . . . ?
C12C_2 O1C_2 C1C_2 C2C_2 173.7(13) . . . . ?
O1C_3 C1C_3 C2C_3 O2C_3 -68.6(16) . . . . ?
O2C_3 C3C_3 C4C_3 O3C_3 67.1(17) . . . . ?
O3C_3 C5C_3 C6C_3 O4C_3 -67.5(16) . . . . ?
O4C_3 C7C_3 C8C_3 O5C_3 74.9(16) . . . . ?
O5C_3 C9C_3 C10C_3 O6C_3 -63(2) . . . . ?
O6C_3 C11C_3 C12C_3 O1C_3 62.8(19) . . . . ?
C1C_3 O1C_3 C12C_3 C11C_3 -172.8(14) . . . . ?
C2C_3 O2C_3 C3C_3 C4C_3 -177.8(12) . . . . ?
C3C_3 O2C_3 C2C_3 C1C_3 -171.8(12) . . . . ?
C4C_3 O3C_3 C5C_3 C6C_3 178.6(12) . . . . ?
C5C_3 O3C_3 C4C_3 C3C_3 177.5(12) . . . . ?
C6C_3 O4C_3 C7C_3 K1B -118.9(12) . . . . ?
C6C_3 O4C_3 C7C_3 C8C_3 168.8(12) . . . . ?
C7C_3 O4C_3 C6C_3 C5C_3 175.5(11) . . . . ?
C8C_3 O5C_3 C9C_3 C10C_3 -175.5(14) . . . . ?
C9C_3 O5C_3 C8C_3 C7C_3 -169.2(13) . . . . ?
C10C_3 O6C_3 C11C_3 C12C_3 168.9(16) . . . . ?
C11C_3 O6C_3 C10C_3 C9C_3 174.3(16) . . . . ?
C12C_3 O1C_3 C1C_3 C2C_3 176.2(13) . . . . ?
P1_4 N5_4 C2_4 C1_4 -9(3) . . . . ?
P1_4 N5_4 C7_4 C8_4 3.6(17) . . . . ?
P1_4 N5_4 C7_4 C9_4 -115.0(14) . . . . ?
P1_4 N5_4 C7_4 C10_4 122.6(14) . . . . ?
P1_4 N6_4 C1_4 C2_4 -28.5(18) . . . . ?
P1_4 N6_4 C3_4 C4_4 36.7(16) . . . . ?
P1_4 N6_4 C3_4 C5_4 -81.6(15) . . . . ?
P1_4 N6_4 C3_4 C6_4 155.5(13) . . . . ?
P1_4 N7_4 C11_4 C12_4 114.2(18) . . . . ?
P1_4 N7_4 C13_4 C14_4 174(2) . . . . ?
N1_4 P1_4 N5_4 C2_4 119.1(19) . . . . ?
N1_4 P1_4 N5_4 C7_4 -59.3(15) . . . . ?
N1_4 P1_4 N6_4 C1_4 -105.8(13) . . . . ?
N1_4 P1_4 N6_4 C3_4 47.4(14) . . . . ?
N1_4 P1_4 N7_4 C11_4 -10.8(16) . . . . ?
N1_4 P1_4 N7_4 C13_4 160.9(17) . . . . ?
N5_4 P1_4 N6_4 C1_4 21.1(13) . . . . ?
N5_4 P1_4 N6_4 C3_4 174.3(13) . . . . ?
N5_4 P1_4 N7_4 C11_4 -143.6(14) . . . . ?
N5_4 P1_4 N7_4 C13_4 28.0(19) . . . . ?
N6_4 P1_4 N5_4 C2_4 -6.4(19) . . . . ?
N6_4 P1_4 N5_4 C7_4 175.1(14) . . . . ?
N6_4 P1_4 N7_4 C11_4 121.4(14) . . . . ?
N6_4 P1_4 N7_4 C13_4 -67.0(19) . . . . ?
N6_4 C1_4 C2_4 N5_4 23(3) . . . . ?
N7_4 P1_4 N5_4 C2_4 -112.7(19) . . . . ?
N7_4 P1_4 N5_4 C7_4 68.9(15) . . . . ?
N7_4 P1_4 N6_4 C1_4 125.6(13) . . . . ?
N7_4 P1_4 N6_4 C3_4 -81.2(13) . . . . ?
C1_4 N6_4 C3_4 C4_4 -171.9(17) . . . . ?
C1_4 N6_4 C3_4 C5_4 69.7(18) . . . . ?
C1_4 N6_4 C3_4 C6_4 -53.1(18) . . . . ?
C2_4 N5_4 C7_4 C8_4 -175(2) . . . . ?
C2_4 N5_4 C7_4 C9_4 67(2) . . . . ?
C2_4 N5_4 C7_4 C10_4 -56(2) . . . . ?
C3_4 N6_4 C1_4 C2_4 177.5(17) . . . . ?
C7_4 N5_4 C2_4 C1_4 170.0(17) . . . . ?
C11_4 N7_4 C13_4 C14_4 -14(3) . . . . ?
C13_4 N7_4 C11_4 C12_4 -57(3) . . . . ?
P1_5 N6_5 C2_5 C1_5 -6.4(16) . . . . ?
P1_5 N6_5 C3_5 C6_5 -27.5(12) . . . . ?
P1_5 N6_5 C3_5 C5_5 -146.4(9) . . . . ?
P1_5 N6_5 C3_5 C4_5 91.5(10) . . . . ?
P1_5 N5_5 C1_5 C2_5 -26.9(13) . . . . ?
P1_5 N5_5 C7_5 C10_5 36.3(12) . . . . ?
P1_5 N5_5 C7_5 C9_5 -82.2(11) . . . . ?
P1_5 N5_5 C7_5 C8_5 155.0(9) . . . . ?
P1_5 N7_5 C11_5 C12_5 143.0(9) . . . . ?
P1_5 N7_5 C13_5 C14_5 121.1(15) . . . . ?
N1_5 P1_5 N6_5 C2_5 118.2(10) . . . . ?
N1_5 P1_5 N6_5 C3_5 -45.3(11) . . . . ?
N1_5 P1_5 N5_5 C1_5 -106.1(9) . . . . ?
N1_5 P1_5 N5_5 C7_5 44.6(10) . . . . ?
N1_5 P1_5 N7_5 C11_5 -13.1(10) . . . . ?
N1_5 P1_5 N7_5 C13_5 -179.9(9) . . . . ?
N6_5 P1_5 N1_5 Ce1 -28.6(15) . . . . ?
N6_5 P1_5 N5_5 C1_5 20.6(9) . . . . ?
N6_5 P1_5 N5_5 C7_5 171.3(9) . . . . ?
N6_5 P1_5 N7_5 C11_5 -145.7(8) . . . . ?
N6_5 P1_5 N7_5 C13_5 47.5(9) . . . . ?
N5_5 P1_5 N1_5 Ce1 82.7(14) . . . . ?
N5_5 P1_5 N6_5 C2_5 -7.5(11) . . . . ?
N5_5 P1_5 N6_5 C3_5 -171.0(9) . . . . ?
N5_5 P1_5 N7_5 C11_5 119.2(8) . . . . ?
N5_5 P1_5 N7_5 C13_5 -47.6(10) . . . . ?
N5_5 C1_5 C2_5 N6_5 20.7(16) . . . . ?
N7_5 P1_5 N1_5 Ce1 -152.3(12) . . . . ?
N7_5 P1_5 N6_5 C2_5 -113.6(10) . . . . ?
N7_5 P1_5 N6_5 C3_5 82.9(9) . . . . ?
N7_5 P1_5 N5_5 C1_5 125.1(9) . . . . ?
N7_5 P1_5 N5_5 C7_5 -84.2(9) . . . . ?
C1_5 N5_5 C7_5 C10_5 -174.8(11) . . . . ?
C1_5 N5_5 C7_5 C9_5 66.7(13) . . . . ?
C1_5 N5_5 C7_5 C8_5 -56.1(14) . . . . ?
C2_5 N6_5 C3_5 C6_5 169.7(12) . . . . ?
C2_5 N6_5 C3_5 C5_5 50.8(14) . . . . ?
C2_5 N6_5 C3_5 C4_5 -71.2(13) . . . . ?
C7_5 N5_5 C1_5 C2_5 -178.5(11) . . . . ?
C3_5 N6_5 C2_5 C1_5 158.3(11) . . . . ?
C11_5 N7_5 C13_5 C14_5 -46.2(19) . . . . ?
C13_5 N7_5 C11_5 C12_5 -50.0(15) . . . . ?
P3_7 N12_7 C30_7 C29_7 42.0(11) . . . . ?
P3_7 N12_7 C31_7 C34_7 -43.8(10) . . . . ?
P3_7 N12_7 C31_7 C33_7 -160.9(8) . . . . ?
P3_7 N12_7 C31_7 C32_7 76.9(11) . . . . ?
P3_7 N11_7 C29_7 C30_7 7.9(13) . . . . ?
P3_7 N11_7 C35_7 C36_7 37.3(13) . . . . ?
P3_7 N11_7 C35_7 C38_7 -84.2(11) . . . . ?
P3_7 N11_7 C35_7 C37_7 153.2(9) . . . . ?
P3_7 N13_7 C39_7 C40_7 -132.1(9) . . . . ?
P3_7 N13_7 C41_7 C42_7 -120.7(10) . . . . ?
N3_7 P3_7 N12_7 C30_7 95.3(8) . . . . ?
N3_7 P3_7 N12_7 C31_7 -40.4(9) . . . . ?
N3_7 P3_7 N11_7 C29_7 -114.6(9) . . . . ?
N3_7 P3_7 N11_7 C35_7 41.0(11) . . . . ?
N3_7 P3_7 N13_7 C39_7 7.7(11) . . . . ?
N3_7 P3_7 N13_7 C41_7 -175.7(9) . . . . ?
N12_7 P3_7 N3_7 Ce1 -18(2) . . . . ?
N12_7 P3_7 N11_7 C29_7 14.2(9) . . . . ?
N12_7 P3_7 N11_7 C35_7 169.8(9) . . . . ?
N12_7 P3_7 N13_7 C39_7 -125.7(9) . . . . ?
N12_7 P3_7 N13_7 C41_7 50.9(10) . . . . ?
N11_7 P3_7 N3_7 Ce1 95(2) . . . . ?
N11_7 P3_7 N12_7 C30_7 -33.6(8) . . . . ?
N11_7 P3_7 N12_7 C31_7 -169.2(8) . . . . ?
N11_7 P3_7 N13_7 C39_7 140.4(9) . . . . ?
N11_7 P3_7 N13_7 C41_7 -43.0(10) . . . . ?
N11_7 C29_7 C30_7 N12_7 -30.6(14) . . . . ?
N13_7 P3_7 N3_7 Ce1 -142(2) . . . . ?
N13_7 P3_7 N12_7 C30_7 -136.7(7) . . . . ?
N13_7 P3_7 N12_7 C31_7 87.6(8) . . . . ?
N13_7 P3_7 N11_7 C29_7 118.4(9) . . . . ?
N13_7 P3_7 N11_7 C35_7 -86.1(9) . . . . ?
C29_7 N11_7 C35_7 C36_7 -168.4(10) . . . . ?
C29_7 N11_7 C35_7 C38_7 70.1(13) . . . . ?
C29_7 N11_7 C35_7 C37_7 -52.5(14) . . . . ?
C30_7 N12_7 C31_7 C34_7 -177.8(9) . . . . ?
C30_7 N12_7 C31_7 C33_7 65.1(12) . . . . ?
C30_7 N12_7 C31_7 C32_7 -57.1(12) . . . . ?
C35_7 N11_7 C29_7 C30_7 -149.0(11) . . . . ?
C31_7 N12_7 C30_7 C29_7 -177.9(9) . . . . ?
C39_7 N13_7 C41_7 C42_7 56.1(14) . . . . ?
C41_7 N13_7 C39_7 C40_7 51.1(14) . . . . ?
P2_8 N9_8 C16_8 C15_8 51(2) . . . . ?
P2_8 N9_8 C17_8 C20_8 -42(2) . . . . ?
P2_8 N9_8 C17_8 C19_8 -157.8(15) . . . . ?
P2_8 N9_8 C17_8 C18_8 83(2) . . . . ?
P2_8 N8_8 C15_8 C16_8 19(3) . . . . ?
P2_8 N8_8 C21_8 C24_8 41(3) . . . . ?
P2_8 N8_8 C21_8 C23_8 -83(2) . . . . ?
P2_8 N8_8 C21_8 C22_8 158.4(18) . . . . ?
P2_8 N10_8 C25_8 C26_8 -134(2) . . . . ?
P2_8 N10_8 C27_8 C28_8 104(2) . . . . ?
N2_8 P2_8 N9_8 C16_8 90.6(17) . . . . ?
N2_8 P2_8 N9_8 C17_8 -43.1(18) . . . . ?
N2_8 P2_8 N8_8 C15_8 -114.6(17) . . . . ?
N2_8 P2_8 N8_8 C21_8 41(2) . . . . ?
N2_8 P2_8 N10_8 C25_8 10(2) . . . . ?
N2_8 P2_8 N10_8 C27_8 165.5(16) . . . . ?
N9_8 P2_8 N8_8 C15_8 9.4(18) . . . . ?
N9_8 P2_8 N8_8 C21_8 164.9(19) . . . . ?
N9_8 P2_8 N10_8 C25_8 -121.3(18) . . . . ?
N9_8 P2_8 N10_8 C27_8 34(2) . . . . ?
N8_8 P2_8 N9_8 C16_8 -37.4(17) . . . . ?
N8_8 P2_8 N9_8 C17_8 -171.1(16) . . . . ?
N8_8 P2_8 N10_8 C25_8 145.3(18) . . . . ?
N8_8 P2_8 N10_8 C27_8 -59(2) . . . . ?
N8_8 C15_8 C16_8 N9_8 -44(3) . . . . ?
N10_8 P2_8 N9_8 C16_8 -138.4(16) . . . . ?
N10_8 P2_8 N9_8 C17_8 88.0(16) . . . . ?
N10_8 P2_8 N8_8 C15_8 113.6(18) . . . . ?
N10_8 P2_8 N8_8 C21_8 -91(2) . . . . ?
C15_8 N8_8 C21_8 C24_8 -165(2) . . . . ?
C15_8 N8_8 C21_8 C23_8 70(3) . . . . ?
C15_8 N8_8 C21_8 C22_8 -48(3) . . . . ?
C16_8 N9_8 C17_8 C20_8 -171(2) . . . . ?
C16_8 N9_8 C17_8 C19_8 74(2) . . . . ?
C16_8 N9_8 C17_8 C18_8 -46(3) . . . . ?
C21_8 N8_8 C15_8 C16_8 -137(2) . . . . ?
C17_8 N9_8 C16_8 C15_8 -175.4(19) . . . . ?
C25_8 N10_8 C27_8 C28_8 -100(2) . . . . ?
C27_8 N10_8 C25_8 C26_8 69(3) . . . . ?
P1_9 N5_9 C2_9 C1_9 24.2(18) . . . . ?
P1_9 N5_9 C7_9 C8_9 -36.2(15) . . . . ?
P1_9 N5_9 C7_9 C9_9 -155.4(12) . . . . ?
P1_9 N5_9 C7_9 C10_9 82.7(14) . . . . ?
P1_9 N6_9 C1_9 C2_9 14(2) . . . . ?
P1_9 N6_9 C3_9 C4_9 -12.4(15) . . . . ?
P1_9 N6_9 C3_9 C5_9 -130.9(12) . . . . ?
P1_9 N6_9 C3_9 C6_9 106.4(13) . . . . ?
P1_9 N7_9 C11_9 C12_9 -118.9(18) . . . . ?
P1_9 N7_9 C13_9 C14_9 146(2) . . . . ?
N1_9 P1_9 N5_9 C2_9 111.1(13) . . . . ?
N1_9 P1_9 N5_9 C7_9 -42.2(13) . . . . ?
N1_9 P1_9 N6_9 C1_9 -128.5(14) . . . . ?
N1_9 P1_9 N6_9 C3_9 58.7(12) . . . . ?
N1_9 P1_9 N7_9 C11_9 18.5(12) . . . . ?
N1_9 P1_9 N7_9 C13_9 174.2(12) . . . . ?
N5_9 P1_9 N1_9 Ce1 -41(2) . . . . ?
N5_9 P1_9 N6_9 C1_9 -0.9(15) . . . . ?
N5_9 P1_9 N6_9 C3_9 -173.7(11) . . . . ?
N5_9 P1_9 N7_9 C11_9 -114.8(10) . . . . ?
N5_9 P1_9 N7_9 C13_9 40.8(13) . . . . ?
N6_9 P1_9 N1_9 Ce1 71(2) . . . . ?
N6_9 P1_9 N5_9 C2_9 -14.1(13) . . . . ?
N6_9 P1_9 N5_9 C7_9 -167.4(11) . . . . ?
N6_9 P1_9 N7_9 C11_9 149.8(10) . . . . ?
N6_9 P1_9 N7_9 C13_9 -54.6(13) . . . . ?
N6_9 C1_9 C2_9 N5_9 -24(2) . . . . ?
N7_9 P1_9 N1_9 Ce1 -164.5(18) . . . . ?
N7_9 P1_9 N5_9 C2_9 -120.7(12) . . . . ?
N7_9 P1_9 N5_9 C7_9 86.0(11) . . . . ?
N7_9 P1_9 N6_9 C1_9 103.6(14) . . . . ?
N7_9 P1_9 N6_9 C3_9 -69.1(12) . . . . ?
C1_9 N6_9 C3_9 C4_9 175.3(17) . . . . ?
C1_9 N6_9 C3_9 C5_9 56.8(19) . . . . ?
C1_9 N6_9 C3_9 C6_9 -65.9(19) . . . . ?
C2_9 N5_9 C7_9 C8_9 171.6(16) . . . . ?
C2_9 N5_9 C7_9 C9_9 52.4(17) . . . . ?
C2_9 N5_9 C7_9 C10_9 -69.5(17) . . . . ?
C3_9 N6_9 C1_9 C2_9 -172.6(14) . . . . ?
C7_9 N5_9 C2_9 C1_9 179.7(15) . . . . ?
C11_9 N7_9 C13_9 C14_9 -58(2) . . . . ?
C13_9 N7_9 C11_9 C12_9 85.1(19) . . . . ?
P4_10 N14_10 C43_10 C44_10 -23(3) . . . . ?
P4_10 N14_10 C49_10 C52_10 -20(3) . . . . ?
P4_10 N14_10 C49_10 C51_10 -139(2) . . . . ?
P4_10 N14_10 C49_10 C50_10 103(2) . . . . ?
P4_10 N15_10 C44_10 C43_10 -48(2) . . . . ?
P4_10 N15_10 C45_10 C46_10 47(3) . . . . ?
P4_10 N15_10 C45_10 C48_10 -75(3) . . . . ?
P4_10 N15_10 C45_10 C47_10 166.7(18) . . . . ?
P4_10 N16_10 C53_10 C54_10 105(2) . . . . ?
P4_10 N16_10 C55_10 C56_10 159(2) . . . . ?
N4_10 P4_10 N14_10 C43_10 123(2) . . . . ?
N4_10 P4_10 N14_10 C49_10 -56(3) . . . . ?
N4_10 P4_10 N15_10 C44_10 -98.0(17) . . . . ?
N4_10 P4_10 N15_10 C45_10 33(3) . . . . ?
N4_10 P4_10 N16_10 C53_10 -14(2) . . . . ?
N4_10 P4_10 N16_10 C55_10 -161.0(18) . . . . ?
N14_10 P4_10 N15_10 C44_10 31.4(17) . . . . ?
N14_10 P4_10 N15_10 C45_10 163(2) . . . . ?
N14_10 P4_10 N16_10 C53_10 -149.8(19) . . . . ?
N14_10 P4_10 N16_10 C55_10 63(2) . . . . ?
N15_10 P4_10 N14_10 C43_10 -5(2) . . . . ?
N15_10 P4_10 N14_10 C49_10 177(2) . . . . ?
N15_10 P4_10 N16_10 C53_10 117(2) . . . . ?
N15_10 P4_10 N16_10 C55_10 -31(2) . . . . ?
N15_10 C44_10 C43_10 N14_10 45(3) . . . . ?
N16_10 P4_10 N14_10 C43_10 -107(2) . . . . ?
N16_10 P4_10 N14_10 C49_10 74(2) . . . . ?
N16_10 P4_10 N15_10 C44_10 137.1(16) . . . . ?
N16_10 P4_10 N15_10 C45_10 -92(2) . . . . ?
N16_10 C55_10 C56_10 K1A -52(8) . . . . ?
C44_10 N15_10 C45_10 C46_10 175(2) . . . . ?
C44_10 N15_10 C45_10 C48_10 52(3) . . . . ?
C44_10 N15_10 C45_10 C47_10 -66(3) . . . . ?
C43_10 N14_10 C49_10 C52_10 162(3) . . . . ?
C43_10 N14_10 C49_10 C51_10 43(3) . . . . ?
C43_10 N14_10 C49_10 C50_10 -76(3) . . . . ?
C45_10 N15_10 C44_10 C43_10 176(2) . . . . ?
C49_10 N14_10 C43_10 C44_10 155(2) . . . . ?
C53_10 N16_10 C55_10 C56_10 12(4) . . . . ?
C55_10 N16_10 C53_10 C54_10 -109(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
