#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:02:54 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705689
loop_
_publ_author_name
'Aguirre Quintana, Luis M.'
'Jiang, Ningxin'
'Bacsa, John'
'La Pierre, Henry S.'
_publ_section_title
;
 Homoleptic cerium tris(dialkylamido)imidophosphorane guanidinate
 complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14908
_journal_page_last               14913
_journal_paper_doi               10.1039/d0dt03472j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C84 H158 Ce N18 P3, C24 H20 B, 1.5(C5H12)'
_chemical_formula_sum            'C123 H214 B Ce N18 P3'
_chemical_formula_weight         2188.95
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-12
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2020-10-12 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.893(7)
_cell_angle_beta                 99.060(7)
_cell_angle_gamma                91.156(7)
_cell_formula_units_Z            2
_cell_length_a                   13.438(2)
_cell_length_b                   19.340(3)
_cell_length_c                   22.773(4)
_cell_measurement_reflns_used    9561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.20
_cell_volume                     5809.8(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
; 
 Bruker D8 VENTURE diffractometer with a PHOTON-2 detector.
;
_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_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            120674
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.065
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.9336.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       needle
_exptl_crystal_F_000             2372
_exptl_crystal_recrystallization_method
'The material was recrystallised from pentane'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.133
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         29760
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+4.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24344
_reflns_number_total             29760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03472j2.cif
_cod_data_source_block           2-ce
_cod_depositor_comments
'Adding full bibliography for 7705688--7705690.cif.'
_cod_original_cell_volume        5809.9(17)
_cod_database_code               7705689
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 P3-N18B \\sim P3-N18A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N18B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.004
Uanis(N18A) = Uanis(N18B)
Uanis(C80A) = Uanis(C80B)
Uanis(C81A) = Uanis(C81B)
Uanis(C83A) = Uanis(C83B)
Uanis(C84A) = Uanis(C84B)
4. Rigid body (RIGU) restrains
 P3, N18B
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N18A, C80A, H80A, H80B, C81A, H81A, H81B, C82A, H82A, H82B, C83A, H83A, H83B,
 C84A, H84A, H84B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N18B, C80B, C81B, C82B, C83B, C84B} sigma for 1-2: 0.002, 1-3: 0.004
as in
{N18A, C80A, C81A, C82A, C83A, C84A}
6. Others
 Sof(N18B)=Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81C)=Sof(H81D)=
 Sof(C82B)=Sof(H82C)=Sof(H82D)=Sof(C83B)=Sof(H83C)=Sof(H83D)=Sof(C84B)=
 Sof(H84C)=Sof(H84D)=1-FVAR(1)
 Sof(N18A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=Sof(H81A)=Sof(H81B)=
 Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(C84A)=
 Sof(H84A)=Sof(H84B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C30(H30), C36(H36), C58(H58), C64(H64)
7.b Secondary CH2 refined with riding coordinates:
 C80A(H80A,H80B), C81A(H81A,H81B), C82A(H82A,H82B), C83A(H83A,H83B), C84A(H84A,
 H84B), C80B(H80C,H80D), C81B(H81C,H81D), C82B(H82C,H82D), C83B(H83C,H83D),
 C84B(H84C,H84D), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,
 H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C59(H59A,H59B), C60(H60A,
 H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B)
7.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N15(H15), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92),
 C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99), C100(H100),
 C101(H101), C102(H102), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108)
;
_smtbx_masks_void_probe_radius   0.3
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce Uani 0.53917(2) 0.26826(2) 0.28061(2) 1.000 0.0152(1) d . . .
P1 P Uani 0.59833(4) 0.54532(3) 0.25495(3) 1.000 0.0217(2) d . . .
P2 P Uani 0.27835(4) 0.08376(3) 0.11894(2) 1.000 0.0157(2) d . . .
P3 P Uani 0.71896(5) 0.14358(3) 0.47707(3) 1.000 0.0224(2) d D . .
N1 N Uani 0.47931(13) 0.38025(10) 0.27424(9) 1.000 0.0224(5) d . . .
N2 N Uani 0.64184(13) 0.36598(9) 0.27215(9) 1.000 0.0202(5) d . . .
N3 N Uani 0.58832(14) 0.48240(9) 0.29123(9) 1.000 0.0207(5) d . . .
N4 N Uani 0.61620(15) 0.52809(10) 0.18476(9) 1.000 0.0260(6) d . . .
N5 N Uani 0.49430(16) 0.59086(11) 0.24716(10) 1.000 0.0296(6) d . . .
N6 N Uani 0.69203(16) 0.59599(10) 0.29058(9) 1.000 0.0301(6) d . . .
N7 N Uani 0.49880(13) 0.21238(10) 0.18312(8) 1.000 0.0188(5) d . . .
N8 N Uani 0.39441(14) 0.19487(10) 0.24808(8) 1.000 0.0191(5) d . . .
N9 N Uani 0.34783(14) 0.14794(10) 0.14424(8) 1.000 0.0210(5) d . . .
N10 N Uani 0.30725(13) 0.00701(9) 0.14101(8) 1.000 0.0181(5) d . . .
N11 N Uani 0.16056(13) 0.09458(9) 0.13282(8) 1.000 0.0185(5) d . . .
N12 N Uani 0.28214(14) 0.07163(9) 0.04641(8) 1.000 0.0188(5) d . . .
N13 N Uani 0.64792(14) 0.18805(9) 0.32700(8) 1.000 0.0197(5) d . . .
N14 N Uani 0.56693(14) 0.26044(9) 0.38492(8) 1.000 0.0193(5) d . . .
N15 N Uani 0.63599(14) 0.16021(10) 0.42587(8) 1.000 0.0221(6) d . . .
N16 N Uani 0.74635(16) 0.06054(10) 0.46587(9) 1.000 0.0289(6) d . . .
N17 N Uani 0.83007(15) 0.18547(10) 0.48729(9) 1.000 0.0262(6) d . . .
N18A N Uani 0.6869(3) 0.1704(2) 0.54323(12) 0.501(3) 0.0228(6) d DP A 1
C1 C Uani 0.57042(16) 0.41303(11) 0.27830(10) 1.000 0.0197(6) d . . .
C2 C Uani 0.38600(16) 0.41791(12) 0.26748(11) 1.000 0.0225(7) d . . .
C3 C Uani 0.3309(2) 0.41018(14) 0.32001(13) 1.000 0.0338(8) d . . .
C4 C Uani 0.2252(2) 0.44014(16) 0.31184(16) 1.000 0.0441(10) d . . .
C5 C Uani 0.1639(2) 0.41126(16) 0.25288(17) 1.000 0.0474(12) d . . .
C6 C Uani 0.2173(2) 0.42215(17) 0.20078(15) 1.000 0.0474(10) d . . .
C7 C Uani 0.32013(19) 0.38887(15) 0.20862(13) 1.000 0.0355(8) d . . .
C8 C Uani 0.74948(16) 0.38576(11) 0.28612(10) 1.000 0.0202(6) d . . .
C9 C Uani 0.80548(17) 0.33664(13) 0.24658(12) 1.000 0.0271(7) d . . .
C10 C Uani 0.91954(19) 0.35058(15) 0.26134(14) 1.000 0.0363(9) d . . .
C11 C Uani 0.95848(19) 0.34704(15) 0.32739(14) 1.000 0.0376(9) d . . .
C12 C Uani 0.90423(18) 0.39717(14) 0.36557(13) 1.000 0.0327(8) d . . .
C13 C Uani 0.78997(17) 0.38238(13) 0.35202(11) 1.000 0.0250(7) d . . .
C14 C Uani 0.5396(2) 0.48568(16) 0.14262(12) 1.000 0.0392(9) d . . .
C15 C Uani 0.5439(2) 0.5016(2) 0.07857(14) 1.000 0.0537(13) d . . .
C16 C Uani 0.6488(2) 0.49096(17) 0.06318(13) 1.000 0.0430(10) d . . .
C17 C Uani 0.7277(2) 0.53258(14) 0.10967(12) 1.000 0.0320(8) d . . .
C18 C Uani 0.7182(2) 0.51527(15) 0.17208(12) 1.000 0.0337(8) d . . .
C19 C Uani 0.4502(2) 0.61082(15) 0.30123(13) 1.000 0.0375(9) d . . .
C20 C Uani 0.3386(2) 0.61893(19) 0.28648(19) 1.000 0.0581(13) d . . .
C21 C Uani 0.3100(3) 0.6681(2) 0.2381(2) 1.000 0.0717(16) d . . .
C22 C Uani 0.3598(3) 0.6452(2) 0.1843(2) 1.000 0.0749(16) d . . .
C23 C Uani 0.4716(3) 0.63998(18) 0.20144(16) 1.000 0.0550(11) d . . .
C24 C Uani 0.7105(2) 0.66594(14) 0.27253(13) 1.000 0.0420(9) d . . .
C25 C Uani 0.7158(2) 0.72063(13) 0.32496(13) 1.000 0.0369(9) d . . .
C26 C Uani 0.7974(3) 0.70402(14) 0.37482(13) 1.000 0.0468(9) d . . .
C27 C Uani 0.7816(3) 0.63039(14) 0.39086(13) 1.000 0.0476(12) d . . .
C28 C Uani 0.77031(18) 0.57694(12) 0.33707(11) 1.000 0.0250(7) d . . .
C29 C Uani 0.40977(16) 0.18206(11) 0.19063(9) 1.000 0.0174(6) d . . .
C30 C Uani 0.52463(16) 0.21278(11) 0.12334(9) 1.000 0.0184(6) d . . .
C31 C Uani 0.49570(19) 0.28119(13) 0.09846(11) 1.000 0.0283(7) d . . .
C32 C Uani 0.5276(2) 0.28640(15) 0.03747(12) 1.000 0.0345(8) d . . .
C33 C Uani 0.6399(2) 0.27628(15) 0.04061(13) 1.000 0.0364(8) d . . .
C34 C Uani 0.6692(2) 0.20772(15) 0.06401(12) 1.000 0.0320(8) d . . .
C35 C Uani 0.63751(17) 0.20254(13) 0.12503(11) 1.000 0.0250(7) d . . .
C36 C Uani 0.31670(16) 0.15760(11) 0.27163(9) 1.000 0.0178(6) d . . .
C37 C Uani 0.23924(17) 0.20726(12) 0.29289(11) 1.000 0.0229(7) d . . .
C38 C Uani 0.16133(19) 0.16821(13) 0.32082(13) 1.000 0.0307(8) d . . .
C39 C Uani 0.2123(2) 0.13163(14) 0.37318(12) 1.000 0.0323(8) d . . .
C40 C Uani 0.29053(18) 0.08235(13) 0.35408(11) 1.000 0.0274(7) d . . .
C41 C Uani 0.36686(17) 0.11917(12) 0.32366(10) 1.000 0.0220(6) d . . .
C42 C Uani 0.27830(17) -0.01718(11) 0.19541(10) 1.000 0.0199(6) d . . .
C43 C Uani 0.26850(18) -0.09625(12) 0.18842(11) 1.000 0.0260(7) d . . .
C44 C Uani 0.3665(2) -0.12795(13) 0.17499(12) 1.000 0.0314(8) d . . .
C45 C Uani 0.3992(2) -0.09904(13) 0.12119(12) 1.000 0.0300(8) d . . .
C46 C Uani 0.40510(17) -0.02028(12) 0.12986(11) 1.000 0.0236(7) d . . .
C47 C Uani 0.12420(18) 0.16554(12) 0.12656(11) 1.000 0.0254(7) d . . .
C48 C Uani 0.02843(18) 0.17701(13) 0.15366(12) 1.000 0.0305(8) d . . .
C49 C Uani -0.05336(18) 0.12184(13) 0.12657(12) 1.000 0.0292(8) d . . .
C50 C Uani -0.01252(17) 0.04974(13) 0.13288(11) 1.000 0.0242(7) d . . .
C51 C Uani 0.08241(15) 0.04125(11) 0.10446(10) 1.000 0.0196(6) d . . .
C52 C Uani 0.30382(17) 0.12891(11) 0.01216(10) 1.000 0.0209(6) d . . .
C53 C Uani 0.3756(2) 0.10619(13) -0.03046(11) 1.000 0.0281(7) d . . .
C54 C Uani 0.33086(19) 0.04271(13) -0.07299(11) 1.000 0.0285(7) d . . .
C55 C Uani 0.30320(18) -0.01529(12) -0.03723(11) 1.000 0.0257(7) d . . .
C56 C Uani 0.23533(18) 0.01007(12) 0.00749(10) 1.000 0.0235(7) d . . .
C57 C Uani 0.62047(16) 0.20182(11) 0.38136(10) 1.000 0.0183(6) d . . .
C58 C Uani 0.70027(16) 0.12496(11) 0.31115(10) 1.000 0.0191(6) d . . .
C59 C Uani 0.63102(17) 0.07177(12) 0.26830(10) 1.000 0.0224(7) d . . .
C60 C Uani 0.68773(18) 0.00751(12) 0.24890(11) 1.000 0.0245(7) d . . .
C61 C Uani 0.78204(18) 0.02642(13) 0.22330(11) 1.000 0.0265(7) d . . .
C62 C Uani 0.84924(18) 0.07932(13) 0.26710(11) 1.000 0.0260(7) d . . .
C63 C Uani 0.79084(17) 0.14384(12) 0.28203(10) 1.000 0.0217(7) d . . .
C64 C Uani 0.54342(17) 0.29084(11) 0.44241(10) 1.000 0.0207(6) d . . .
C65 C Uani 0.43150(19) 0.28300(13) 0.44495(11) 1.000 0.0282(7) d . . .
C66 C Uani 0.4022(2) 0.32019(15) 0.50192(13) 1.000 0.0383(9) d . . .
C67 C Uani 0.4378(2) 0.39584(15) 0.51160(14) 1.000 0.0398(9) d . . .
C68 C Uani 0.5499(2) 0.40265(14) 0.51114(13) 1.000 0.0348(8) d . . .
C69 C Uani 0.5777(2) 0.36803(13) 0.45285(12) 1.000 0.0290(7) d . . .
C70 C Uani 0.6693(2) 0.00987(14) 0.43243(14) 1.000 0.0381(9) d . . .
C71 C Uani 0.7163(2) -0.05292(15) 0.40782(14) 1.000 0.0435(10) d . . .
C72 C Uani 0.7824(2) -0.08711(13) 0.45765(13) 1.000 0.0375(9) d . . .
C73 C Uani 0.8601(2) -0.03262(14) 0.49166(14) 1.000 0.0381(9) d . . .
C74 C Uani 0.8113(2) 0.02988(15) 0.51534(13) 1.000 0.0376(9) d . . .
C75 C Uani 0.8342(2) 0.26035(15) 0.50744(18) 1.000 0.0525(12) d . . .
C76 C Uani 0.9416(2) 0.28441(17) 0.53396(19) 1.000 0.0601(13) d . . .
C77 C Uani 1.0128(2) 0.26929(15) 0.48968(14) 1.000 0.0412(9) d . . .
C78 C Uani 1.0043(2) 0.19282(15) 0.46866(14) 1.000 0.0417(9) d . . .
C79 C Uani 0.8971(2) 0.16934(16) 0.44309(13) 1.000 0.0419(9) d . . .
C80A C Uani 0.5808(3) 0.1627(5) 0.5494(2) 0.501(3) 0.0335(18) d DP A 1
C81A C Uani 0.5650(4) 0.1089(3) 0.5917(2) 0.501(3) 0.0447(14) d DP A 1
C82A C Uani 0.6275(4) 0.1272(3) 0.65224(19) 0.501(3) 0.0371(18) d DP A 1
C83A C Uani 0.7381(4) 0.1344(3) 0.6456(2) 0.501(3) 0.0425(14) d DP A 1
C84A C Uani 0.7555(4) 0.1849(3) 0.6009(2) 0.501(3) 0.0384(13) d DP A 1
N18B N Uani 0.6747(3) 0.1536(3) 0.54205(12) 0.499(3) 0.0228(6) d DUP A 2
C80B C Uani 0.5672(3) 0.1426(5) 0.54406(19) 0.499(3) 0.0335(18) d DP A 2
C81B C Uani 0.5334(4) 0.1868(3) 0.5959(2) 0.499(3) 0.0447(14) d DP A 2
C82B C Uani 0.5940(4) 0.1754(4) 0.6551(2) 0.499(3) 0.062(3) d DP A 2
C83B C Uani 0.7052(4) 0.1889(3) 0.6522(2) 0.499(3) 0.0425(14) d DP A 2
C84B C Uani 0.7382(4) 0.1443(3) 0.6000(2) 0.499(3) 0.0384(13) d DP A 2
C85 C Uani 0.98254(16) 0.70974(12) 0.22808(10) 1.000 0.0211(6) d . . .
C86 C Uani 0.94953(19) 0.64428(13) 0.20039(13) 1.000 0.0310(8) d . . .
C87 C Uani 0.9793(2) 0.58259(13) 0.22370(14) 1.000 0.0377(9) d . . .
C88 C Uani 1.0431(2) 0.58470(14) 0.27806(13) 1.000 0.0346(9) d . . .
C89 C Uani 1.0785(2) 0.64776(15) 0.30618(13) 1.000 0.0368(9) d . . .
C90 C Uani 1.04973(19) 0.70935(14) 0.28177(12) 1.000 0.0301(8) d . . .
C91 C Uani 0.97773(16) 0.84934(12) 0.24951(10) 1.000 0.0204(6) d . . .
C92 C Uani 0.95104(18) 0.84921(13) 0.30732(11) 1.000 0.0257(7) d . . .
C93 C Uani 0.97515(19) 0.90392(14) 0.35168(11) 1.000 0.0300(8) d . . .
C94 C Uani 1.02608(18) 0.96288(13) 0.34067(11) 1.000 0.0288(7) d . . .
C95 C Uani 1.05301(18) 0.96537(13) 0.28476(11) 1.000 0.0259(7) d . . .
C96 C Uani 1.02920(16) 0.90962(12) 0.24062(10) 1.000 0.0211(6) d . . .
C97 C Uani 1.00629(17) 0.79114(11) 0.14128(10) 1.000 0.0214(6) d . . .
C98 C Uani 1.09066(18) 0.75420(12) 0.13026(11) 1.000 0.0260(7) d . . .
C99 C Uani 1.1411(2) 0.76460(14) 0.08289(12) 1.000 0.0326(8) d . . .
C100 C Uani 1.1084(2) 0.81367(14) 0.04435(11) 1.000 0.0330(8) d . . .
C101 C Uani 1.0242(2) 0.85121(14) 0.05362(11) 1.000 0.0305(8) d . . .
C102 C Uani 0.97438(19) 0.83939(12) 0.10079(11) 1.000 0.0257(7) d . . .
C103 C Uani 0.82400(17) 0.77900(11) 0.17489(11) 1.000 0.0229(7) d . . .
C104 C Uani 0.78177(19) 0.73614(12) 0.12350(12) 1.000 0.0289(7) d . . .
C105 C Uani 0.6783(2) 0.72743(14) 0.10383(13) 1.000 0.0352(8) d . . .
C106 C Uani 0.61212(19) 0.76414(14) 0.13495(14) 1.000 0.0371(9) d . . .
C107 C Uani 0.65111(19) 0.80967(14) 0.18474(13) 1.000 0.0332(8) d . . .
C108 C Uani 0.75535(18) 0.81699(13) 0.20354(12) 1.000 0.0266(7) d . . .
B1 B Uani 0.94800(19) 0.78266(13) 0.19883(12) 1.000 0.0206(7) d . . .
H5A H Uiso 0.09832 0.43418 0.24754 1.000 0.0570 c RU . .
H5B H Uiso 0.15012 0.36086 0.25340 1.000 0.0570 c RU . .
H6A H Uiso 0.22641 0.47259 0.19810 1.000 0.0570 c RU . .
H6B H Uiso 0.17573 0.40120 0.16312 1.000 0.0570 c RU . .
H7A H Uiso 0.35495 0.39771 0.17477 1.000 0.0430 c RU . .
H7B H Uiso 0.31041 0.33791 0.20804 1.000 0.0430 c RU . .
H8 H Uiso 0.75931 0.43442 0.27634 1.000 0.0240 c RU . .
H9A H Uiso 0.78944 0.28789 0.25246 1.000 0.0320 c RU . .
H9B H Uiso 0.78223 0.34284 0.20405 1.000 0.0320 c RU . .
H10A H Uiso 0.95357 0.31580 0.23717 1.000 0.0440 c RU . .
H10B H Uiso 0.93632 0.39722 0.25052 1.000 0.0440 c RU . .
H11A H Uiso 0.94793 0.29913 0.33749 1.000 0.0450 c RU . .
H11B H Uiso 1.03175 0.35873 0.33580 1.000 0.0450 c RU . .
H12A H Uiso 0.91947 0.44539 0.35783 1.000 0.0390 c RU . .
H12B H Uiso 0.92869 0.39294 0.40834 1.000 0.0390 c RU . .
H13A H Uiso 0.77435 0.33563 0.36303 1.000 0.0300 c RU . .
H13B H Uiso 0.75614 0.41691 0.37655 1.000 0.0300 c RU . .
H14A H Uiso 0.47187 0.49564 0.15261 1.000 0.0470 c RU . .
H14B H Uiso 0.55136 0.43576 0.14591 1.000 0.0470 c RU . .
H15 H Uiso 0.58133 0.13428 0.42562 1.000 0.0270 c RU . .
H15A H Uiso 0.49453 0.47075 0.05033 1.000 0.0640 c RU . .
H15B H Uiso 0.52525 0.55032 0.07431 1.000 0.0640 c RU . .
H16A H Uiso 0.65173 0.50600 0.02321 1.000 0.0520 c RU . .
H16B H Uiso 0.66357 0.44093 0.06172 1.000 0.0520 c RU . .
H17A H Uiso 0.79597 0.52168 0.10114 1.000 0.0380 c RU . .
H2 H Uiso 0.40231 0.46832 0.26600 1.000 0.0270 c RU . .
H3 H Uiso 0.59631 0.49515 0.32995 1.000 0.0250 c RU . .
H3A H Uiso 0.37156 0.43410 0.35680 1.000 0.0410 c RU . .
H3B H Uiso 0.32487 0.36022 0.32545 1.000 0.0410 c RU . .
H4A H Uiso 0.19010 0.42861 0.34488 1.000 0.0530 c RU . .
H4B H Uiso 0.23132 0.49143 0.31357 1.000 0.0530 c RU . .
H20B H Uiso 0.30549 0.57267 0.27258 1.000 0.0700 c RU . .
H21A H Uiso 0.23583 0.66689 0.22615 1.000 0.0860 c RU . .
H21B H Uiso 0.33262 0.71632 0.25409 1.000 0.0860 c RU . .
H22A H Uiso 0.33031 0.59934 0.16555 1.000 0.0900 c RU . .
H22B H Uiso 0.34602 0.67899 0.15447 1.000 0.0900 c RU . .
H23A H Uiso 0.50141 0.62371 0.16562 1.000 0.0660 c RU . .
H23B H Uiso 0.50212 0.68646 0.21748 1.000 0.0660 c RU . .
H24A H Uiso 0.65544 0.67605 0.24058 1.000 0.0500 c RU . .
H24B H Uiso 0.77462 0.66692 0.25634 1.000 0.0500 c RU . .
H25A H Uiso 0.65001 0.72223 0.33934 1.000 0.0440 c RU . .
H25B H Uiso 0.73081 0.76680 0.31255 1.000 0.0440 c RU . .
H26A H Uiso 0.79658 0.73770 0.41053 1.000 0.0560 c RU . .
H26B H Uiso 0.86415 0.70858 0.36208 1.000 0.0560 c RU . .
H27A H Uiso 0.83977 0.61911 0.42030 1.000 0.0570 c RU . .
H27B H Uiso 0.72040 0.62827 0.40988 1.000 0.0570 c RU . .
H28A H Uiso 0.83507 0.57353 0.32160 1.000 0.0300 c RU . .
H28B H Uiso 0.75278 0.53088 0.34878 1.000 0.0300 c RU . .
H30 H Uiso 0.48638 0.17366 0.09654 1.000 0.0220 c RU . .
H31A H Uiso 0.52789 0.32036 0.12698 1.000 0.0340 c RU . .
H31B H Uiso 0.42173 0.28547 0.09467 1.000 0.0340 c RU . .
H32A H Uiso 0.48986 0.25052 0.00768 1.000 0.0410 c RU . .
H32B H Uiso 0.51097 0.33260 0.02431 1.000 0.0410 c RU . .
H33A H Uiso 0.65819 0.27720 0.00026 1.000 0.0440 c RU . .
H33B H Uiso 0.67768 0.31496 0.06725 1.000 0.0440 c RU . .
H34A H Uiso 0.74314 0.20344 0.06751 1.000 0.0380 c RU . .
H34B H Uiso 0.63657 0.16888 0.03527 1.000 0.0380 c RU . .
H35A H Uiso 0.67587 0.23827 0.15471 1.000 0.0300 c RU . .
H35B H Uiso 0.65440 0.15631 0.13805 1.000 0.0300 c RU . .
H36 H Uiso 0.28130 0.12264 0.23930 1.000 0.0210 c RU . .
H37A H Uiso 0.20452 0.22970 0.25857 1.000 0.0270 c RU . .
H37B H Uiso 0.27422 0.24420 0.32277 1.000 0.0270 c RU . .
H38A H Uiso 0.11295 0.20146 0.33496 1.000 0.0370 c RU . .
H38B H Uiso 0.12318 0.13342 0.29015 1.000 0.0370 c RU . .
H39A H Uiso 0.24514 0.16681 0.40542 1.000 0.0390 c RU . .
H39B H Uiso 0.16072 0.10519 0.38928 1.000 0.0390 c RU . .
H40A H Uiso 0.25629 0.04339 0.32612 1.000 0.0330 c RU . .
H40B H Uiso 0.32644 0.06269 0.38961 1.000 0.0330 c RU . .
H41A H Uiso 0.41226 0.08441 0.30841 1.000 0.0260 c RU . .
H41B H Uiso 0.40855 0.15296 0.35364 1.000 0.0260 c RU . .
H42A H Uiso 0.21325 0.00258 0.20237 1.000 0.0240 c RU . .
H42B H Uiso 0.33001 -0.00108 0.23038 1.000 0.0240 c RU . .
H43A H Uiso 0.21301 -0.11201 0.15546 1.000 0.0310 c RU . .
H43B H Uiso 0.25169 -0.11235 0.22568 1.000 0.0310 c RU . .
H44A H Uiso 0.41994 -0.11747 0.21024 1.000 0.0380 c RU . .
H44B H Uiso 0.35678 -0.17912 0.16694 1.000 0.0380 c RU . .
H45A H Uiso 0.46604 -0.11670 0.11549 1.000 0.0360 c RU . .
H45B H Uiso 0.35039 -0.11508 0.08483 1.000 0.0360 c RU . .
H46A H Uiso 0.45808 -0.00416 0.16416 1.000 0.0280 c RU . .
H46B H Uiso 0.42354 -0.00231 0.09369 1.000 0.0280 c RU . .
H47A H Uiso 0.11065 0.17272 0.08366 1.000 0.0300 c RU . .
H47B H Uiso 0.17725 0.20006 0.14677 1.000 0.0300 c RU . .
H48A H Uiso 0.00347 0.22369 0.14643 1.000 0.0370 c RU . .
H48B H Uiso 0.04381 0.17525 0.19743 1.000 0.0370 c RU . .
H49A H Uiso -0.11257 0.12773 0.14732 1.000 0.0350 c RU . .
H49B H Uiso -0.07524 0.12730 0.08377 1.000 0.0350 c RU . .
H50A H Uiso -0.06434 0.01407 0.11323 1.000 0.0290 c RU . .
H50B H Uiso 0.00315 0.04277 0.17577 1.000 0.0290 c RU . .
H51A H Uiso 0.10849 -0.00569 0.10927 1.000 0.0230 c RU . .
H51B H Uiso 0.06602 0.04581 0.06113 1.000 0.0230 c RU . .
H52A H Uiso 0.33417 0.16925 0.03994 1.000 0.0250 c RU . .
H52B H Uiso 0.24025 0.14348 -0.01070 1.000 0.0250 c RU . .
H53A H Uiso 0.44070 0.09441 -0.00743 1.000 0.0340 c RU . .
H53B H Uiso 0.38851 0.14485 -0.05391 1.000 0.0340 c RU . .
H54A H Uiso 0.26995 0.05591 -0.09933 1.000 0.0340 c RU . .
H54B H Uiso 0.38057 0.02607 -0.09851 1.000 0.0340 c RU . .
H55A H Uiso 0.26822 -0.05413 -0.06500 1.000 0.0310 c RU . .
H55B H Uiso 0.36557 -0.03308 -0.01558 1.000 0.0310 c RU . .
H56A H Uiso 0.16930 0.02212 -0.01423 1.000 0.0280 c RU . .
H56B H Uiso 0.22357 -0.02753 0.03227 1.000 0.0280 c RU . .
H58 H Uiso 0.72522 0.10338 0.34853 1.000 0.0230 c RU . .
H59A H Uiso 0.60174 0.09384 0.23247 1.000 0.0270 c RU . .
H59B H Uiso 0.57486 0.05716 0.28820 1.000 0.0270 c RU . .
H60A H Uiso 0.70748 -0.01869 0.28379 1.000 0.0290 c RU . .
H60B H Uiso 0.64207 -0.02320 0.21832 1.000 0.0290 c RU . .
H61A H Uiso 0.81992 -0.01602 0.21542 1.000 0.0320 c RU . .
H61B H Uiso 0.76210 0.04613 0.18492 1.000 0.0320 c RU . .
H62A H Uiso 0.87393 0.05817 0.30421 1.000 0.0310 c RU . .
H62B H Uiso 0.90844 0.09269 0.24925 1.000 0.0310 c RU . .
H63A H Uiso 0.76720 0.16542 0.24498 1.000 0.0260 c RU . .
H63B H Uiso 0.83587 0.17816 0.30963 1.000 0.0260 c RU . .
H64 H Uiso 0.58152 0.26608 0.47483 1.000 0.0250 c RU . .
H65A H Uiso 0.41259 0.23292 0.44246 1.000 0.0340 c RU . .
H65B H Uiso 0.39286 0.30192 0.40984 1.000 0.0340 c RU . .
H66A H Uiso 0.32793 0.31727 0.49922 1.000 0.0460 c RU . .
H66B H Uiso 0.43203 0.29647 0.53668 1.000 0.0460 c RU . .
H67A H Uiso 0.40127 0.42112 0.47964 1.000 0.0480 c RU . .
H67B H Uiso 0.42248 0.41715 0.55043 1.000 0.0480 c RU . .
H68A H Uiso 0.58654 0.38082 0.54526 1.000 0.0420 c RU . .
H68B H Uiso 0.57094 0.45253 0.51609 1.000 0.0420 c RU . .
H69A H Uiso 0.65169 0.37209 0.45445 1.000 0.0350 c RU . .
H69B H Uiso 0.54549 0.39233 0.41900 1.000 0.0350 c RU . .
H70A H Uiso 0.62946 0.03162 0.39930 1.000 0.0460 c RU . .
H70B H Uiso 0.62282 -0.00363 0.45930 1.000 0.0460 c RU . .
H71A H Uiso 0.75821 -0.03998 0.37831 1.000 0.0520 c RU . .
H71B H Uiso 0.66284 -0.08672 0.38686 1.000 0.0520 c RU . .
H72A H Uiso 0.73997 -0.10447 0.48523 1.000 0.0450 c RU . .
H72B H Uiso 0.81689 -0.12698 0.44003 1.000 0.0450 c RU . .
H73A H Uiso 0.90086 -0.05309 0.52523 1.000 0.0460 c RU . .
H73B H Uiso 0.90615 -0.01896 0.46458 1.000 0.0460 c RU . .
H74A H Uiso 0.86371 0.06480 0.53570 1.000 0.0450 c RU . .
H74B H Uiso 0.76974 0.01710 0.54507 1.000 0.0450 c RU . .
H75A H Uiso 0.78966 0.26969 0.53788 1.000 0.0630 c RU . .
H75B H Uiso 0.80980 0.28656 0.47318 1.000 0.0630 c RU . .
H76A H Uiso 0.94369 0.33505 0.54645 1.000 0.0720 c RU . .
H76B H Uiso 0.96386 0.26054 0.56994 1.000 0.0720 c RU . .
H77A H Uiso 0.99521 0.29656 0.45526 1.000 0.0490 c RU . .
H77B H Uiso 1.08286 0.28254 0.50883 1.000 0.0490 c RU . .
H78A H Uiso 1.02883 0.16627 0.50266 1.000 0.0500 c RU . .
H78B H Uiso 1.04774 0.18273 0.43774 1.000 0.0500 c RU . .
H79A H Uiso 0.87426 0.19295 0.40704 1.000 0.0500 c RU . .
H79B H Uiso 0.89407 0.11859 0.43102 1.000 0.0500 c RU . .
H80A H Uiso 0.54028 0.14841 0.50968 0.501(3) 0.0400 c RUP A 1
H80B H Uiso 0.55694 0.20807 0.56488 0.501(3) 0.0400 c RUP A 1
H81A H Uiso 0.49281 0.10610 0.59588 0.501(3) 0.0540 c RUP A 1
H81B H Uiso 0.58341 0.06269 0.57459 0.501(3) 0.0540 c RUP A 1
H82A H Uiso 0.61842 0.09031 0.67826 0.501(3) 0.0450 c RUP A 1
H82B H Uiso 0.60542 0.17144 0.67108 0.501(3) 0.0450 c RUP A 1
H83A H Uiso 0.77820 0.15088 0.68504 0.501(3) 0.0510 c RUP A 1
H83B H Uiso 0.76210 0.08824 0.63240 0.501(3) 0.0510 c RUP A 1
H84A H Uiso 0.74594 0.23283 0.61838 0.501(3) 0.0460 c RUP A 1
H84B H Uiso 0.82614 0.18214 0.59366 0.501(3) 0.0460 c RUP A 1
H17B H Uiso 0.71851 0.58294 0.10732 1.000 0.0380 c RU . .
H18A H Uiso 0.73321 0.46580 0.17549 1.000 0.0400 c RU . .
H18B H Uiso 0.76778 0.54416 0.20181 1.000 0.0400 c RU . .
H19A H Uiso 0.48246 0.65525 0.32150 1.000 0.0450 c RU . .
H19B H Uiso 0.46374 0.57482 0.32910 1.000 0.0450 c RU . .
H20A H Uiso 0.31282 0.63715 0.32323 1.000 0.0700 c RU . .
H80C H Uiso 0.55329 0.09291 0.54776 0.499(3) 0.0400 c RUP A 2
H80D H Uiso 0.52747 0.15402 0.50608 0.499(3) 0.0400 c RUP A 2
H81C H Uiso 0.53964 0.23653 0.58969 0.499(3) 0.0540 c RUP A 2
H81D H Uiso 0.46138 0.17558 0.59663 0.499(3) 0.0540 c RUP A 2
H82C H Uiso 0.58263 0.12709 0.66393 0.499(3) 0.0750 c RUP A 2
H82D H Uiso 0.57306 0.20749 0.68732 0.499(3) 0.0750 c RUP A 2
H83C H Uiso 0.71713 0.23861 0.64784 0.499(3) 0.0510 c RUP A 2
H83D H Uiso 0.74640 0.17841 0.69010 0.499(3) 0.0510 c RUP A 2
H84C H Uiso 0.80925 0.15676 0.59793 0.499(3) 0.0460 c RUP A 2
H84D H Uiso 0.73448 0.09476 0.60719 0.499(3) 0.0460 c RUP A 2
H86 H Uiso 0.90428 0.64126 0.16362 1.000 0.0370 c RU . .
H87 H Uiso 0.95582 0.53906 0.20229 1.000 0.0450 c RU . .
H88 H Uiso 1.06155 0.54311 0.29517 1.000 0.0410 c RU . .
H89 H Uiso 1.12342 0.65016 0.34303 1.000 0.0440 c RU . .
H90 H Uiso 1.07684 0.75248 0.30239 1.000 0.0360 c RU . .
H92 H Uiso 0.91495 0.80972 0.31592 1.000 0.0310 c RU . .
H93 H Uiso 0.95664 0.90102 0.38996 1.000 0.0360 c RU . .
H94 H Uiso 1.04221 1.00085 0.37088 1.000 0.0350 c RU . .
H95 H Uiso 1.08805 1.00545 0.27640 1.000 0.0310 c RU . .
H96 H Uiso 1.04895 0.91285 0.20271 1.000 0.0250 c RU . .
H98 H Uiso 1.11467 0.72058 0.15617 1.000 0.0310 c RU . .
H99 H Uiso 1.19802 0.73806 0.07685 1.000 0.0390 c RU . .
H100 H Uiso 1.14308 0.82142 0.01221 1.000 0.0400 c RU . .
H101 H Uiso 1.00078 0.88494 0.02769 1.000 0.0370 c RU . .
H102 H Uiso 0.91622 0.86502 0.10591 1.000 0.0310 c RU . .
H104 H Uiso 0.82593 0.71165 0.10076 1.000 0.0350 c RU . .
H105 H Uiso 0.65331 0.69648 0.06927 1.000 0.0420 c RU . .
H106 H Uiso 0.54134 0.75826 0.12244 1.000 0.0450 c RU . .
H107 H Uiso 0.60686 0.83597 0.20614 1.000 0.0400 c RU . .
H108 H Uiso 0.78029 0.84922 0.23725 1.000 0.0320 c RU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0390
1.00 1.00 1.00 0.1690
-1.00 -1.00 -1.00 0.1150
1.00 0.00 1.00 0.1810
1.00 1.00 0.00 0.1400
0.00 1.00 -1.00 0.0700
0.00 -1.00 1.00 0.0770
1.00 0.00 0.00 0.1520
-1.00 0.00 0.00 0.0590
-1.00 1.00 -1.00 0.0810
1.00 0.00 -1.00 0.0850
1.00 -1.00 0.00 0.1230
1.00 -1.00 -1.00 0.0800
-1.00 1.00 1.00 0.0060
0.00 0.00 -1.00 0.1410
0.00 0.00 1.00 0.1310
0.00 -1.00 -1.00 0.1280
0.00 1.00 1.00 0.1060
-1.00 -1.00 1.00 0.0180
1.00 1.00 -1.00 0.0810
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 N2 56.27(6) . . . yes
N1 Ce1 N7 104.73(7) . . . yes
N1 Ce1 N8 104.01(7) . . . yes
N1 Ce1 N13 151.73(7) . . . yes
N1 Ce1 N14 102.66(7) . . . yes
N1 Ce1 C1 28.36(6) . . . yes
N1 Ce1 C29 105.16(7) . . . yes
N1 Ce1 C57 130.40(7) . . . yes
N2 Ce1 N7 105.06(7) . . . yes
N2 Ce1 N8 151.52(7) . . . yes
N2 Ce1 N13 106.15(6) . . . yes
N2 Ce1 N14 102.49(7) . . . yes
N2 Ce1 C1 28.32(6) . . . yes
N2 Ce1 C29 129.77(7) . . . yes
N2 Ce1 C57 110.23(7) . . . yes
N7 Ce1 N8 56.82(6) . . . yes
N7 Ce1 N13 101.25(7) . . . yes
N7 Ce1 N14 148.76(7) . . . yes
N7 Ce1 C1 110.49(7) . . . yes
N7 Ce1 C29 28.53(6) . . . yes
N7 Ce1 C57 124.47(7) . . . yes
N8 Ce1 N13 99.41(7) . . . yes
N8 Ce1 N14 101.99(6) . . . yes
N8 Ce1 C1 131.13(7) . . . yes
N8 Ce1 C29 28.34(6) . . . yes
N8 Ce1 C57 98.22(6) . . . yes
N13 Ce1 N14 56.50(6) . . . yes
N13 Ce1 C1 129.11(6) . . . yes
N13 Ce1 C29 102.99(6) . . . yes
N13 Ce1 C57 28.40(6) . . . yes
N14 Ce1 C1 100.75(6) . . . yes
N14 Ce1 C29 127.72(6) . . . yes
N14 Ce1 C57 28.60(6) . . . yes
C1 Ce1 C29 123.86(6) . . . yes
C1 Ce1 C57 121.02(6) . . . yes
C29 Ce1 C57 114.80(6) . . . yes
N3 P1 N4 117.28(10) . . . yes
N3 P1 N5 112.30(11) . . . yes
N3 P1 N6 108.04(11) . . . yes
N4 P1 N5 101.87(11) . . . yes
N4 P1 N6 108.16(11) . . . yes
N5 P1 N6 108.85(11) . . . yes
N9 P2 N10 119.60(10) . . . yes
N9 P2 N11 111.70(10) . . . yes
N9 P2 N12 106.62(10) . . . yes
N10 P2 N11 104.08(9) . . . yes
N10 P2 N12 102.74(9) . . . yes
N11 P2 N12 111.85(9) . . . yes
N15 P3 N16 108.88(11) . . . yes
N15 P3 N17 119.56(11) . . . yes
N15 P3 N18A 110.39(15) . . . yes
N15 P3 N18B 109.57(16) . . . yes
N16 P3 N17 103.96(11) . . . yes
N16 P3 N18A 116.58(15) . . . yes
N16 P3 N18B 106.5(2) . . . yes
N17 P3 N18A 97.43(16) . . . yes
N17 P3 N18B 107.56(17) . . . yes
Ce1 N1 C1 96.54(13) . . . yes
Ce1 N1 C2 141.68(14) . . . yes
C1 N1 C2 121.77(19) . . . yes
Ce1 N2 C1 95.61(13) . . . yes
Ce1 N2 C8 136.61(14) . . . yes
C1 N2 C8 121.53(18) . . . yes
P1 N3 C1 136.09(18) . . . yes
P1 N4 C14 118.77(17) . . . yes
P1 N4 C18 119.37(17) . . . yes
C14 N4 C18 111.9(2) . . . yes
P1 N5 C19 117.33(18) . . . yes
P1 N5 C23 123.3(2) . . . yes
C19 N5 C23 112.6(2) . . . yes
P1 N6 C24 120.93(17) . . . yes
P1 N6 C28 125.90(16) . . . yes
C24 N6 C28 112.9(2) . . . yes
Ce1 N7 C29 96.32(12) . . . yes
Ce1 N7 C30 141.90(14) . . . yes
C29 N7 C30 120.07(17) . . . yes
Ce1 N8 C29 95.91(13) . . . yes
Ce1 N8 C36 140.82(13) . . . yes
C29 N8 C36 122.35(18) . . . yes
P2 N9 C29 148.54(17) . . . yes
P2 N10 C42 123.08(14) . . . yes
P2 N10 C46 117.13(15) . . . yes
C42 N10 C46 111.26(17) . . . yes
P2 N11 C47 114.02(14) . . . yes
P2 N11 C51 117.70(14) . . . yes
C47 N11 C51 111.12(17) . . . yes
P2 N12 C52 122.23(14) . . . yes
P2 N12 C56 123.04(15) . . . yes
C52 N12 C56 112.27(17) . . . yes
Ce1 N13 C57 95.05(13) . . . yes
Ce1 N13 C58 139.68(14) . . . yes
C57 N13 C58 121.73(18) . . . yes
Ce1 N14 C57 94.80(13) . . . yes
Ce1 N14 C64 144.44(14) . . . yes
C57 N14 C64 120.61(18) . . . yes
P3 N15 C57 140.28(17) . . . yes
P3 N16 C70 119.75(17) . . . yes
P3 N16 C74 117.90(17) . . . yes
C70 N16 C74 111.9(2) . . . yes
P3 N17 C75 117.79(17) . . . yes
P3 N17 C79 118.17(17) . . . yes
C75 N17 C79 111.2(2) . . . yes
P3 N18A C80A 117.5(3) . . . yes
P3 N18A C84A 126.8(3) . . . yes
C80A N18A C84A 113.8(3) . . . yes
P3 N18B C84B 122.4(3) . . . yes
C80B N18B C84B 111.9(4) . . . yes
P3 N18B C80B 121.0(3) . . . yes
P1 N3 H3 112.00 . . . no
C1 N3 H3 112.00 . . . no
C57 N15 H15 110.00 . . . no
P3 N15 H15 110.00 . . . no
Ce1 C1 N1 55.10(11) . . . yes
Ce1 C1 N2 56.07(11) . . . yes
N2 C1 N3 125.0(2) . . . yes
N1 C1 N3 124.8(2) . . . yes
Ce1 C1 N3 166.61(16) . . . yes
N1 C1 N2 110.06(19) . . . yes
N1 C2 C7 108.6(2) . . . yes
C3 C2 C7 110.5(2) . . . no
N1 C2 C3 110.3(2) . . . yes
C2 C3 C4 113.2(2) . . . no
C3 C4 C5 111.1(3) . . . no
C4 C5 C6 112.1(2) . . . no
C5 C6 C7 110.4(3) . . . no
C2 C7 C6 111.5(2) . . . no
N2 C8 C13 111.33(18) . . . yes
N2 C8 C9 108.02(18) . . . yes
C9 C8 C13 110.82(19) . . . no
C8 C9 C10 111.4(2) . . . no
C9 C10 C11 111.7(2) . . . no
C10 C11 C12 110.5(2) . . . no
C11 C12 C13 111.0(2) . . . no
C8 C13 C12 111.3(2) . . . no
N4 C14 C15 110.2(2) . . . yes
C14 C15 C16 110.9(2) . . . no
C15 C16 C17 110.6(2) . . . no
C16 C17 C18 110.5(2) . . . no
N4 C18 C17 110.5(2) . . . yes
N5 C19 C20 111.4(3) . . . yes
C19 C20 C21 112.9(3) . . . no
C20 C21 C22 109.2(3) . . . no
C21 C22 C23 111.7(3) . . . no
N5 C23 C22 110.4(3) . . . yes
N6 C24 C25 110.7(2) . . . yes
C24 C25 C26 109.7(2) . . . no
C25 C26 C27 110.9(3) . . . no
C26 C27 C28 112.4(2) . . . no
N6 C28 C27 110.4(2) . . . yes
Ce1 C29 N8 55.75(11) . . . yes
Ce1 C29 N9 173.07(16) . . . yes
N7 C29 N8 110.77(18) . . . yes
Ce1 C29 N7 55.15(10) . . . yes
N8 C29 N9 128.0(2) . . . yes
N7 C29 N9 121.16(19) . . . yes
N7 C30 C35 110.19(17) . . . yes
C31 C30 C35 109.92(19) . . . no
N7 C30 C31 110.27(18) . . . yes
C30 C31 C32 112.5(2) . . . no
C31 C32 C33 110.8(2) . . . no
C32 C33 C34 111.0(2) . . . no
C33 C34 C35 111.2(2) . . . no
C30 C35 C34 111.9(2) . . . no
N8 C36 C37 111.29(18) . . . yes
N8 C36 C41 108.98(18) . . . yes
C37 C36 C41 110.08(18) . . . no
C36 C37 C38 110.87(19) . . . no
C37 C38 C39 111.0(2) . . . no
C38 C39 C40 111.2(2) . . . no
C39 C40 C41 111.6(2) . . . no
C36 C41 C40 112.82(19) . . . no
N10 C42 C43 109.80(18) . . . yes
C42 C43 C44 110.7(2) . . . no
C43 C44 C45 110.7(2) . . . no
C44 C45 C46 110.7(2) . . . no
N10 C46 C45 110.34(19) . . . yes
N11 C47 C48 111.29(19) . . . yes
C47 C48 C49 111.1(2) . . . no
C48 C49 C50 109.7(2) . . . no
C49 C50 C51 110.5(2) . . . no
N11 C51 C50 110.41(18) . . . yes
N12 C52 C53 110.29(18) . . . yes
C52 C53 C54 110.4(2) . . . no
C53 C54 C55 110.0(2) . . . no
C54 C55 C56 111.6(2) . . . no
N12 C56 C55 110.48(19) . . . yes
N13 C57 N14 111.76(19) . . . yes
N13 C57 N15 125.1(2) . . . yes
Ce1 C57 N14 56.60(11) . . . yes
Ce1 C57 N15 164.80(16) . . . yes
N14 C57 N15 122.9(2) . . . yes
Ce1 C57 N13 56.55(11) . . . yes
C59 C58 C63 109.25(18) . . . no
N13 C58 C63 109.53(18) . . . yes
N13 C58 C59 112.01(18) . . . yes
C58 C59 C60 111.85(19) . . . no
C59 C60 C61 112.45(19) . . . no
C60 C61 C62 110.4(2) . . . no
C61 C62 C63 110.4(2) . . . no
C58 C63 C62 110.71(19) . . . no
C65 C64 C69 110.34(19) . . . no
N14 C64 C69 109.47(19) . . . yes
N14 C64 C65 111.33(19) . . . yes
C64 C65 C66 113.0(2) . . . no
C65 C66 C67 111.8(2) . . . no
C66 C67 C68 110.8(2) . . . no
C67 C68 C69 111.4(2) . . . no
C64 C69 C68 111.1(2) . . . no
N16 C70 C71 111.1(2) . . . yes
C70 C71 C72 111.3(3) . . . no
C71 C72 C73 108.3(2) . . . no
C72 C73 C74 111.6(2) . . . no
N16 C74 C73 110.5(2) . . . yes
N17 C75 C76 110.1(2) . . . yes
C75 C76 C77 111.5(3) . . . no
C76 C77 C78 108.5(2) . . . no
C77 C78 C79 111.8(2) . . . no
N17 C79 C78 110.7(2) . . . yes
N18A C80A C81A 111.5(5) . . . yes
N18B C80B C81B 112.3(5) . . . yes
C80A C81A C82A 111.3(5) . . . no
C80B C81B C82B 112.5(5) . . . no
C81A C82A C83A 109.4(4) . . . no
C81B C82B C83B 108.5(4) . . . no
C82A C83A C84A 112.4(4) . . . no
C82B C83B C84B 111.5(4) . . . no
N18A C84A C83A 112.8(4) . . . yes
N18B C84B C83B 112.2(4) . . . yes
N1 C2 H2 109.00 . . . no
C3 C2 H2 109.00 . . . no
C7 C2 H2 109.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
H3A C3 H3B 108.00 . . . no
C3 C4 H4A 109.00 . . . no
C3 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
C5 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C6 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C5 C6 H6A 110.00 . . . no
C5 C6 H6B 110.00 . . . no
C7 C6 H6A 110.00 . . . no
C7 C6 H6B 110.00 . . . no
H6A C6 H6B 108.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 109.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
H7A C7 H7B 108.00 . . . no
N2 C8 H8 109.00 . . . no
C9 C8 H8 109.00 . . . no
C13 C8 H8 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 110.00 . . . no
C12 C11 H11A 110.00 . . . no
C12 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
N4 C14 H14A 110.00 . . . no
N4 C14 H14B 110.00 . . . no
C15 C14 H14A 110.00 . . . no
C15 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C16 C15 H15A 109.00 . . . no
C16 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
C17 C16 H16A 110.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
C18 C17 H17A 110.00 . . . no
C18 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N4 C18 H18A 110.00 . . . no
N4 C18 H18B 110.00 . . . no
C17 C18 H18A 110.00 . . . no
C17 C18 H18B 110.00 . . . no
H18A C18 H18B 108.00 . . . no
N5 C19 H19A 109.00 . . . no
N5 C19 H19B 109.00 . . . no
C20 C19 H19A 109.00 . . . no
C20 C19 H19B 109.00 . . . no
H19A C19 H19B 108.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
C20 C21 H21A 110.00 . . . no
C20 C21 H21B 110.00 . . . no
C22 C21 H21A 110.00 . . . no
C22 C21 H21B 110.00 . . . no
H21A C21 H21B 108.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
N5 C23 H23A 110.00 . . . no
N5 C23 H23B 110.00 . . . no
C22 C23 H23A 110.00 . . . no
C22 C23 H23B 110.00 . . . no
H23A C23 H23B 108.00 . . . no
N6 C24 H24A 109.00 . . . no
N6 C24 H24B 110.00 . . . no
C25 C24 H24A 109.00 . . . no
C25 C24 H24B 110.00 . . . no
H24A C24 H24B 108.00 . . . no
C24 C25 H25A 110.00 . . . no
C24 C25 H25B 110.00 . . . no
C26 C25 H25A 110.00 . . . no
C26 C25 H25B 110.00 . . . no
H25A C25 H25B 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C27 C26 H26A 109.00 . . . no
C27 C26 H26B 109.00 . . . no
H26A C26 H26B 108.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 109.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
N6 C28 H28A 110.00 . . . no
N6 C28 H28B 110.00 . . . no
C27 C28 H28A 110.00 . . . no
C27 C28 H28B 110.00 . . . no
H28A C28 H28B 108.00 . . . no
N7 C30 H30 109.00 . . . no
C31 C30 H30 109.00 . . . no
C35 C30 H30 109.00 . . . no
C30 C31 H31A 109.00 . . . no
C30 C31 H31B 109.00 . . . no
C32 C31 H31A 109.00 . . . no
C32 C31 H31B 109.00 . . . no
H31A C31 H31B 108.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C34 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C30 C35 H35A 109.00 . . . no
C30 C35 H35B 109.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
N8 C36 H36 109.00 . . . no
C37 C36 H36 109.00 . . . no
C41 C36 H36 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C38 C37 H37A 109.00 . . . no
C38 C37 H37B 109.00 . . . no
H37A C37 H37B 108.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C39 C38 H38A 109.00 . . . no
C39 C38 H38B 109.00 . . . no
H38A C38 H38B 108.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 109.00 . . . no
C40 C39 H39A 109.00 . . . no
C40 C39 H39B 109.00 . . . no
H39A C39 H39B 108.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C41 C40 H40A 109.00 . . . no
C41 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
C36 C41 H41A 109.00 . . . no
C36 C41 H41B 109.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
N10 C42 H42A 110.00 . . . no
N10 C42 H42B 110.00 . . . no
C43 C42 H42A 110.00 . . . no
C43 C42 H42B 110.00 . . . no
H42A C42 H42B 108.00 . . . no
C42 C43 H43A 110.00 . . . no
C42 C43 H43B 110.00 . . . no
C44 C43 H43A 109.00 . . . no
C44 C43 H43B 110.00 . . . no
H43A C43 H43B 108.00 . . . no
C43 C44 H44A 110.00 . . . no
C43 C44 H44B 110.00 . . . no
C45 C44 H44A 110.00 . . . no
C45 C44 H44B 110.00 . . . no
H44A C44 H44B 108.00 . . . no
C44 C45 H45A 110.00 . . . no
C44 C45 H45B 110.00 . . . no
C46 C45 H45A 110.00 . . . no
C46 C45 H45B 110.00 . . . no
H45A C45 H45B 108.00 . . . no
N10 C46 H46A 110.00 . . . no
N10 C46 H46B 110.00 . . . no
C45 C46 H46A 110.00 . . . no
C45 C46 H46B 110.00 . . . no
H46A C46 H46B 108.00 . . . no
N11 C47 H47A 109.00 . . . no
N11 C47 H47B 109.00 . . . no
C48 C47 H47A 109.00 . . . no
C48 C47 H47B 109.00 . . . no
H47A C47 H47B 108.00 . . . no
C47 C48 H48A 109.00 . . . no
C47 C48 H48B 109.00 . . . no
C49 C48 H48A 109.00 . . . no
C49 C48 H48B 109.00 . . . no
H48A C48 H48B 108.00 . . . no
C48 C49 H49A 110.00 . . . no
C48 C49 H49B 110.00 . . . no
C50 C49 H49A 110.00 . . . no
C50 C49 H49B 110.00 . . . no
H49A C49 H49B 108.00 . . . no
C49 C50 H50A 110.00 . . . no
C49 C50 H50B 110.00 . . . no
C51 C50 H50A 110.00 . . . no
C51 C50 H50B 110.00 . . . no
H50A C50 H50B 108.00 . . . no
N11 C51 H51A 110.00 . . . no
N11 C51 H51B 110.00 . . . no
C50 C51 H51A 110.00 . . . no
C50 C51 H51B 110.00 . . . no
H51A C51 H51B 108.00 . . . no
N12 C52 H52A 110.00 . . . no
N12 C52 H52B 110.00 . . . no
C53 C52 H52A 110.00 . . . no
C53 C52 H52B 110.00 . . . no
H52A C52 H52B 108.00 . . . no
C52 C53 H53A 110.00 . . . no
C52 C53 H53B 110.00 . . . no
C54 C53 H53A 110.00 . . . no
C54 C53 H53B 110.00 . . . no
H53A C53 H53B 108.00 . . . no
C53 C54 H54A 110.00 . . . no
C53 C54 H54B 110.00 . . . no
C55 C54 H54A 110.00 . . . no
C55 C54 H54B 110.00 . . . no
H54A C54 H54B 108.00 . . . no
C54 C55 H55A 109.00 . . . no
C54 C55 H55B 109.00 . . . no
C56 C55 H55A 109.00 . . . no
C56 C55 H55B 109.00 . . . no
H55A C55 H55B 108.00 . . . no
N12 C56 H56A 110.00 . . . no
N12 C56 H56B 110.00 . . . no
C55 C56 H56A 110.00 . . . no
C55 C56 H56B 110.00 . . . no
H56A C56 H56B 108.00 . . . no
N13 C58 H58 109.00 . . . no
C59 C58 H58 109.00 . . . no
C63 C58 H58 109.00 . . . no
C58 C59 H59A 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C60 C59 H59A 109.00 . . . no
C60 C59 H59B 109.00 . . . no
H59A C59 H59B 108.00 . . . no
C59 C60 H60A 109.00 . . . no
C59 C60 H60B 109.00 . . . no
C61 C60 H60A 109.00 . . . no
C61 C60 H60B 109.00 . . . no
H60A C60 H60B 108.00 . . . no
C60 C61 H61A 110.00 . . . no
C60 C61 H61B 110.00 . . . no
C62 C61 H61A 110.00 . . . no
C62 C61 H61B 110.00 . . . no
H61A C61 H61B 108.00 . . . no
C61 C62 H62A 110.00 . . . no
C61 C62 H62B 110.00 . . . no
C63 C62 H62A 110.00 . . . no
C63 C62 H62B 110.00 . . . no
H62A C62 H62B 108.00 . . . no
C58 C63 H63A 110.00 . . . no
C58 C63 H63B 110.00 . . . no
C62 C63 H63A 110.00 . . . no
C62 C63 H63B 109.00 . . . no
H63A C63 H63B 108.00 . . . no
N14 C64 H64 109.00 . . . no
C65 C64 H64 109.00 . . . no
C69 C64 H64 109.00 . . . no
C64 C65 H65A 109.00 . . . no
C64 C65 H65B 109.00 . . . no
C66 C65 H65A 109.00 . . . no
C66 C65 H65B 109.00 . . . no
H65A C65 H65B 108.00 . . . no
C65 C66 H66A 109.00 . . . no
C65 C66 H66B 109.00 . . . no
C67 C66 H66A 109.00 . . . no
C67 C66 H66B 109.00 . . . no
H66A C66 H66B 108.00 . . . no
C66 C67 H67A 109.00 . . . no
C66 C67 H67B 109.00 . . . no
C68 C67 H67A 109.00 . . . no
C68 C67 H67B 109.00 . . . no
H67A C67 H67B 108.00 . . . no
C67 C68 H68A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
C69 C68 H68A 109.00 . . . no
C69 C68 H68B 109.00 . . . no
H68A C68 H68B 108.00 . . . no
C64 C69 H69A 109.00 . . . no
C64 C69 H69B 109.00 . . . no
C68 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no
H69A C69 H69B 108.00 . . . no
N16 C70 H70A 109.00 . . . no
N16 C70 H70B 109.00 . . . no
C71 C70 H70A 109.00 . . . no
C71 C70 H70B 109.00 . . . no
H70A C70 H70B 108.00 . . . no
C70 C71 H71A 109.00 . . . no
C70 C71 H71B 109.00 . . . no
C72 C71 H71A 109.00 . . . no
C72 C71 H71B 109.00 . . . no
H71A C71 H71B 108.00 . . . no
C71 C72 H72A 110.00 . . . no
C71 C72 H72B 110.00 . . . no
C73 C72 H72A 110.00 . . . no
C73 C72 H72B 110.00 . . . no
H72A C72 H72B 108.00 . . . no
C72 C73 H73A 109.00 . . . no
C72 C73 H73B 109.00 . . . no
C74 C73 H73A 109.00 . . . no
C74 C73 H73B 109.00 . . . no
H73A C73 H73B 108.00 . . . no
N16 C74 H74A 110.00 . . . no
N16 C74 H74B 110.00 . . . no
C73 C74 H74A 110.00 . . . no
C73 C74 H74B 110.00 . . . no
H74A C74 H74B 108.00 . . . no
N17 C75 H75A 110.00 . . . no
N17 C75 H75B 110.00 . . . no
C76 C75 H75A 110.00 . . . no
C76 C75 H75B 110.00 . . . no
H75A C75 H75B 108.00 . . . no
C75 C76 H76A 109.00 . . . no
C75 C76 H76B 109.00 . . . no
C77 C76 H76A 109.00 . . . no
C77 C76 H76B 109.00 . . . no
H76A C76 H76B 108.00 . . . no
C76 C77 H77A 110.00 . . . no
C76 C77 H77B 110.00 . . . no
C78 C77 H77A 110.00 . . . no
C78 C77 H77B 110.00 . . . no
H77A C77 H77B 108.00 . . . no
C77 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C79 C78 H78A 109.00 . . . no
C79 C78 H78B 109.00 . . . no
H78A C78 H78B 108.00 . . . no
N17 C79 H79A 110.00 . . . no
N17 C79 H79B 110.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
N18A C80A H80A 109.00 . . . no
N18A C80A H80B 109.00 . . . no
C81A C80A H80A 109.00 . . . no
C81A C80A H80B 109.00 . . . no
H80A C80A H80B 108.00 . . . no
C81B C80B H80C 109.00 . . . no
C81B C80B H80D 109.00 . . . no
H80C C80B H80D 108.00 . . . no
N18B C80B H80D 109.00 . . . no
N18B C80B H80C 109.00 . . . no
H81A C81A H81B 108.00 . . . no
C82A C81A H81B 109.00 . . . no
C80A C81A H81A 109.00 . . . no
C80A C81A H81B 109.00 . . . no
C82A C81A H81A 109.00 . . . no
C80B C81B H81C 109.00 . . . no
C80B C81B H81D 109.00 . . . no
C82B C81B H81C 109.00 . . . no
C82B C81B H81D 109.00 . . . no
H81C C81B H81D 108.00 . . . no
C83A C82A H82A 110.00 . . . no
C83A C82A H82B 110.00 . . . no
H82A C82A H82B 108.00 . . . no
C81A C82A H82B 110.00 . . . no
C81A C82A H82A 110.00 . . . no
H82C C82B H82D 108.00 . . . no
C83B C82B H82D 110.00 . . . no
C81B C82B H82C 110.00 . . . no
C81B C82B H82D 110.00 . . . no
C83B C82B H82C 110.00 . . . no
C82A C83A H83A 109.00 . . . no
C82A C83A H83B 109.00 . . . no
C84A C83A H83A 109.00 . . . no
C84A C83A H83B 109.00 . . . no
H83A C83A H83B 108.00 . . . no
C84B C83B H83C 109.00 . . . no
C84B C83B H83D 109.00 . . . no
H83C C83B H83D 108.00 . . . no
C82B C83B H83D 109.00 . . . no
C82B C83B H83C 109.00 . . . no
H84A C84A H84B 108.00 . . . no
C83A C84A H84B 109.00 . . . no
N18A C84A H84A 109.00 . . . no
N18A C84A H84B 109.00 . . . no
C83A C84A H84A 109.00 . . . no
N18B C84B H84C 109.00 . . . no
N18B C84B H84D 109.00 . . . no
C83B C84B H84C 109.00 . . . no
C83B C84B H84D 109.00 . . . no
H84C C84B H84D 108.00 . . . no
C86 C85 C90 114.5(2) . . . no
C86 C85 B1 122.7(2) . . . yes
C90 C85 B1 122.8(2) . . . yes
C85 C86 C87 123.4(3) . . . no
C86 C87 C88 120.1(3) . . . no
C87 C88 C89 118.3(3) . . . no
C88 C89 C90 121.1(3) . . . no
C85 C90 C89 122.5(2) . . . no
C92 C91 C96 114.6(2) . . . no
C92 C91 B1 120.8(2) . . . yes
C96 C91 B1 124.6(2) . . . yes
C91 C92 C93 123.0(2) . . . no
C92 C93 C94 120.4(2) . . . no
C93 C94 C95 118.6(2) . . . no
C94 C95 C96 120.5(2) . . . no
C91 C96 C95 123.0(2) . . . no
C98 C97 C102 115.6(2) . . . no
C98 C97 B1 123.8(2) . . . yes
C102 C97 B1 120.6(2) . . . yes
C97 C98 C99 122.7(2) . . . no
C98 C99 C100 120.2(2) . . . no
C99 C100 C101 118.9(2) . . . no
C100 C101 C102 119.9(2) . . . no
C97 C102 C101 122.8(2) . . . no
C104 C103 C108 115.1(2) . . . no
C104 C103 B1 121.1(2) . . . yes
C108 C103 B1 123.8(2) . . . yes
C103 C104 C105 123.5(2) . . . no
C104 C105 C106 119.6(3) . . . no
C105 C106 C107 118.8(2) . . . no
C106 C107 C108 120.2(2) . . . no
C103 C108 C107 122.7(2) . . . no
C87 C86 H86 118.00 . . . no
C85 C86 H86 118.00 . . . no
C86 C87 H87 120.00 . . . no
C88 C87 H87 120.00 . . . no
C89 C88 H88 121.00 . . . no
C87 C88 H88 121.00 . . . no
C88 C89 H89 119.00 . . . no
C90 C89 H89 119.00 . . . no
C85 C90 H90 119.00 . . . no
C89 C90 H90 119.00 . . . no
C93 C92 H92 119.00 . . . no
C91 C92 H92 119.00 . . . no
C92 C93 H93 120.00 . . . no
C94 C93 H93 120.00 . . . no
C93 C94 H94 121.00 . . . no
C95 C94 H94 121.00 . . . no
C96 C95 H95 120.00 . . . no
C94 C95 H95 120.00 . . . no
C91 C96 H96 119.00 . . . no
C95 C96 H96 119.00 . . . no
C97 C98 H98 119.00 . . . no
C99 C98 H98 119.00 . . . no
C100 C99 H99 120.00 . . . no
C98 C99 H99 120.00 . . . no
C99 C100 H100 121.00 . . . no
C101 C100 H100 121.00 . . . no
C102 C101 H101 120.00 . . . no
C100 C101 H101 120.00 . . . no
C97 C102 H102 119.00 . . . no
C101 C102 H102 119.00 . . . no
C103 C104 H104 118.00 . . . no
C105 C104 H104 118.00 . . . no
C106 C105 H105 120.00 . . . no
C104 C105 H105 120.00 . . . no
C105 C106 H106 121.00 . . . no
C107 C106 H106 121.00 . . . no
C106 C107 H107 120.00 . . . no
C108 C107 H107 120.00 . . . no
C107 C108 H108 119.00 . . . no
C103 C108 H108 119.00 . . . no
C85 B1 C97 109.30(18) . . . yes
C85 B1 C103 109.87(18) . . . yes
C91 B1 C103 109.79(18) . . . yes
C97 B1 C103 108.50(19) . . . yes
C91 B1 C97 109.81(18) . . . yes
C85 B1 C91 109.56(19) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1 2.336(2) . . yes
Ce1 N2 2.3592(18) . . yes
Ce1 N7 2.3443(19) . . yes
Ce1 N8 2.359(2) . . yes
Ce1 N13 2.3664(19) . . yes
Ce1 N14 2.3668(19) . . yes
Ce1 C1 2.830(2) . . yes
Ce1 C29 2.839(2) . . yes
Ce1 C57 2.825(2) . . yes
P1 N3 1.555(2) . . yes
P1 N4 1.655(2) . . yes
P1 N5 1.663(2) . . yes
P1 N6 1.634(2) . . yes
P2 N9 1.543(2) . . yes
P2 N10 1.6498(19) . . yes
P2 N11 1.6753(19) . . yes
P2 N12 1.6533(19) . . yes
P3 N15 1.545(2) . . yes
P3 N16 1.658(2) . . yes
P3 N17 1.656(2) . . yes
P3 N18A 1.667(3) . . yes
P3 N18B 1.675(3) . . yes
N1 C1 1.353(3) . . yes
N1 C2 1.458(3) . . yes
N2 C1 1.349(3) . . yes
N2 C8 1.466(3) . . yes
N3 C1 1.352(3) . . yes
N4 C14 1.465(3) . . yes
N4 C18 1.465(3) . . yes
N5 C19 1.469(4) . . yes
N5 C23 1.481(4) . . yes
N6 C24 1.481(3) . . yes
N6 C28 1.452(3) . . yes
N7 C29 1.364(3) . . yes
N7 C30 1.458(3) . . yes
N8 C29 1.355(3) . . yes
N8 C36 1.457(3) . . yes
N9 C29 1.342(3) . . yes
N10 C42 1.473(3) . . yes
N10 C46 1.476(3) . . yes
N11 C47 1.479(3) . . yes
N11 C51 1.480(3) . . yes
N12 C52 1.469(3) . . yes
N12 C56 1.475(3) . . yes
N13 C57 1.349(3) . . yes
N13 C58 1.462(3) . . yes
N14 C57 1.357(3) . . yes
N14 C64 1.463(3) . . yes
N15 C57 1.351(3) . . yes
N16 C70 1.473(4) . . yes
N16 C74 1.494(4) . . yes
N17 C75 1.471(4) . . yes
N17 C79 1.468(3) . . yes
N18A C80A 1.461(6) . . yes
N18A C84A 1.479(6) . . yes
N18B C84B 1.484(6) . . yes
N18B C80B 1.464(6) . . yes
N3 H3 0.8800 . . no
N15 H15 0.8800 . . no
C2 C3 1.521(4) . . no
C2 C7 1.532(4) . . no
C3 C4 1.536(4) . . no
C4 C5 1.508(5) . . no
C5 C6 1.510(5) . . no
C6 C7 1.529(4) . . no
C8 C9 1.532(3) . . no
C8 C13 1.522(3) . . no
C9 C10 1.529(4) . . no
C10 C11 1.522(4) . . no
C11 C12 1.511(4) . . no
C12 C13 1.533(3) . . no
C14 C15 1.531(4) . . no
C15 C16 1.518(4) . . no
C16 C17 1.526(4) . . no
C17 C18 1.517(4) . . no
C19 C20 1.499(4) . . no
C20 C21 1.537(6) . . no
C21 C22 1.518(6) . . no
C22 C23 1.500(6) . . no
C24 C25 1.503(4) . . no
C25 C26 1.514(4) . . no
C26 C27 1.525(4) . . no
C27 C28 1.506(4) . . no
C30 C35 1.529(3) . . no
C30 C31 1.526(3) . . no
C31 C32 1.529(4) . . no
C32 C33 1.517(4) . . no
C33 C34 1.516(4) . . no
C34 C35 1.528(4) . . no
C36 C37 1.531(3) . . no
C36 C41 1.536(3) . . no
C37 C38 1.532(4) . . no
C38 C39 1.525(4) . . no
C39 C40 1.517(4) . . no
C40 C41 1.528(3) . . no
C42 C43 1.522(3) . . no
C43 C44 1.525(4) . . no
C44 C45 1.519(4) . . no
C45 C46 1.515(3) . . no
C47 C48 1.523(4) . . no
C48 C49 1.527(4) . . no
C49 C50 1.521(4) . . no
C50 C51 1.523(3) . . no
C52 C53 1.513(3) . . no
C53 C54 1.533(4) . . no
C54 C55 1.525(3) . . no
C55 C56 1.522(3) . . no
C58 C63 1.530(3) . . no
C58 C59 1.532(3) . . no
C59 C60 1.534(3) . . no
C60 C61 1.529(3) . . no
C61 C62 1.525(4) . . no
C62 C63 1.525(3) . . no
C64 C65 1.519(3) . . no
C64 C69 1.537(3) . . no
C65 C66 1.529(4) . . no
C66 C67 1.513(4) . . no
C67 C68 1.511(4) . . no
C68 C69 1.528(4) . . no
C70 C71 1.480(4) . . no
C71 C72 1.541(4) . . no
C72 C73 1.528(4) . . no
C73 C74 1.480(4) . . no
C75 C76 1.518(4) . . no
C76 C77 1.507(5) . . no
C77 C78 1.503(4) . . no
C78 C79 1.509(4) . . no
C80A C81A 1.522(9) . . no
C80B C81B 1.519(8) . . no
C81A C82A 1.502(6) . . no
C81B C82B 1.501(7) . . no
C82A C83A 1.523(8) . . no
C82B C83B 1.525(8) . . no
C83A C84A 1.521(7) . . no
C83B C84B 1.525(7) . . no
C2 H2 1.0000 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C7 H7A 0.9900 . . no
C7 H7B 0.9900 . . no
C8 H8 1.0000 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12A 0.9900 . . no
C12 H12B 0.9900 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17A 0.9900 . . no
C17 H17B 0.9900 . . no
C18 H18A 0.9900 . . no
C18 H18B 0.9900 . . no
C19 H19A 0.9900 . . no
C19 H19B 0.9900 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C30 H30 1.0000 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36 1.0000 . . no
C37 H37A 0.9900 . . no
C37 H37B 0.9900 . . no
C38 H38A 0.9900 . . no
C38 H38B 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C41 H41A 0.9900 . . no
C41 H41B 0.9900 . . no
C42 H42A 0.9900 . . no
C42 H42B 0.9900 . . no
C43 H43A 0.9900 . . no
C43 H43B 0.9900 . . no
C44 H44A 0.9900 . . no
C44 H44B 0.9900 . . no
C45 H45A 0.9900 . . no
C45 H45B 0.9900 . . no
C46 H46A 0.9900 . . no
C46 H46B 0.9900 . . no
C47 H47A 0.9900 . . no
C47 H47B 0.9900 . . no
C48 H48A 0.9900 . . no
C48 H48B 0.9900 . . no
C49 H49A 0.9900 . . no
C49 H49B 0.9900 . . no
C50 H50A 0.9900 . . no
C50 H50B 0.9900 . . no
C51 H51A 0.9900 . . no
C51 H51B 0.9900 . . no
C52 H52A 0.9900 . . no
C52 H52B 0.9900 . . no
C53 H53A 0.9900 . . no
C53 H53B 0.9900 . . no
C54 H54A 0.9900 . . no
C54 H54B 0.9900 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56A 0.9900 . . no
C56 H56B 0.9900 . . no
C58 H58 1.0000 . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60A 0.9900 . . no
C60 H60B 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62A 0.9900 . . no
C62 H62B 0.9900 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64 1.0000 . . no
C65 H65A 0.9900 . . no
C65 H65B 0.9900 . . no
C66 H66A 0.9900 . . no
C66 H66B 0.9900 . . no
C67 H67A 0.9900 . . no
C67 H67B 0.9900 . . no
C68 H68A 0.9900 . . no
C68 H68B 0.9900 . . no
C69 H69A 0.9900 . . no
C69 H69B 0.9900 . . no
C70 H70A 0.9900 . . no
C70 H70B 0.9900 . . no
C71 H71A 0.9900 . . no
C71 H71B 0.9900 . . no
C72 H72A 0.9900 . . no
C72 H72B 0.9900 . . no
C73 H73A 0.9900 . . no
C73 H73B 0.9900 . . no
C74 H74A 0.9900 . . no
C74 H74B 0.9900 . . no
C75 H75A 0.9900 . . no
C75 H75B 0.9900 . . no
C76 H76A 0.9900 . . no
C76 H76B 0.9900 . . no
C77 H77A 0.9900 . . no
C77 H77B 0.9900 . . no
C78 H78A 0.9900 . . no
C78 H78B 0.9900 . . no
C79 H79A 0.9900 . . no
C79 H79B 0.9900 . . no
C80A H80A 0.9900 . . no
C80A H80B 0.9900 . . no
C80B H80C 0.9900 . . no
C80B H80D 0.9900 . . no
C81A H81A 0.9900 . . no
C81A H81B 0.9900 . . no
C81B H81C 0.9900 . . no
C81B H81D 0.9900 . . no
C82A H82A 0.9900 . . no
C82A H82B 0.9900 . . no
C82B H82C 0.9900 . . no
C82B H82D 0.9900 . . no
C83A H83A 0.9900 . . no
C83A H83B 0.9900 . . no
C83B H83C 0.9900 . . no
C83B H83D 0.9900 . . no
C84A H84A 0.9900 . . no
C84A H84B 0.9900 . . no
C84B H84C 0.9900 . . no
C84B H84D 0.9900 . . no
C85 C86 1.387(3) . . no
C85 C90 1.402(3) . . no
C85 B1 1.664(3) . . yes
C86 C87 1.396(4) . . no
C87 C88 1.387(4) . . no
C88 C89 1.358(4) . . no
C89 C90 1.402(4) . . no
C91 C92 1.418(3) . . no
C91 C96 1.392(3) . . no
C91 B1 1.638(3) . . yes
C92 C93 1.382(4) . . no
C93 C94 1.383(4) . . no
C94 C95 1.383(3) . . no
C95 C96 1.392(3) . . no
C97 C98 1.394(3) . . no
C97 B1 1.649(3) . . yes
C97 C102 1.405(3) . . no
C98 C99 1.390(4) . . no
C99 C100 1.389(4) . . no
C100 C101 1.389(4) . . no
C101 C102 1.388(4) . . no
C103 C104 1.397(4) . . no
C103 C108 1.391(3) . . no
C103 B1 1.667(4) . . yes
C104 C105 1.393(4) . . no
C105 C106 1.385(4) . . no
C106 C107 1.387(4) . . no
C107 C108 1.399(4) . . no
C86 H86 0.9500 . . no
C87 H87 0.9500 . . no
C88 H88 0.9500 . . no
C89 H89 0.9500 . . no
C90 H90 0.9500 . . no
C92 H92 0.9500 . . no
C93 H93 0.9500 . . no
C94 H94 0.9500 . . no
C95 H95 0.9500 . . no
C96 H96 0.9500 . . no
C98 H98 0.9500 . . no
C99 H99 0.9500 . . no
C100 H100 0.9500 . . no
C101 H101 0.9500 . . no
C102 H102 0.9500 . . no
C104 H104 0.9500 . . no
C105 H105 0.9500 . . no
C106 H106 0.9500 . . no
C107 H107 0.9500 . . no
C108 H108 0.9500 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 N3 1.0000 2.4800 2.916(3) 106.00 . yes
C8 H8 N3 1.0000 2.5500 2.897(3) 100.00 . yes
C18 H18B N6 0.9900 2.5300 3.050(3) 113.00 . yes
C23 H23A N4 0.9900 2.4600 2.973(4) 112.00 . yes
C28 H28B N3 0.9900 2.5000 3.006(3) 112.00 . yes
C30 H30 N9 1.0000 2.3700 2.793(3) 105.00 . yes
C36 H36 N9 1.0000 2.5600 2.983(3) 105.00 . yes
C42 H42A N11 0.9900 2.5400 3.044(3) 111.00 . yes
C46 H46B N12 0.9900 2.5700 3.054(3) 110.00 . yes
C47 H47B N9 0.9900 2.5300 3.000(3) 109.00 . yes
C52 H52A N9 0.9900 2.4300 2.956(3) 113.00 . yes
C56 H56B N10 0.9900 2.5700 3.049(3) 110.00 . yes
C58 H58 N15 1.0000 2.4600 2.899(3) 106.00 . yes
C64 H64 N15 1.0000 2.4100 2.855(3) 106.00 . yes
C70 H70A N15 0.9900 2.4900 2.966(3) 109.00 . yes
C75 H75A N18A 0.9900 2.3700 2.876(5) 111.00 . yes
C79 H79B N16 0.9900 2.5300 3.031(4) 111.00 . yes
C80A H80A N15 0.9900 2.4900 3.016(5) 113.00 . yes
C84A H84B N17 0.9900 2.4400 2.919(5) 109.00 . yes
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
N2 Ce1 N1 C1 -7.48(13) . . . . no
N2 Ce1 N1 C2 171.6(3) . . . . no
N7 Ce1 N1 C1 -105.97(14) . . . . no
N7 Ce1 N1 C2 73.1(3) . . . . no
N8 Ce1 N1 C1 -164.80(13) . . . . no
N8 Ce1 N1 C2 14.3(3) . . . . no
N13 Ce1 N1 C1 50.2(2) . . . . no
N13 Ce1 N1 C2 -130.7(2) . . . . no
N14 Ce1 N1 C1 89.21(14) . . . . no
N14 Ce1 N1 C2 -91.7(3) . . . . no
C1 Ce1 N1 C2 179.1(3) . . . . no
C29 Ce1 N1 C1 -135.51(13) . . . . no
C29 Ce1 N1 C2 43.6(3) . . . . no
C57 Ce1 N1 C1 81.25(15) . . . . no
C57 Ce1 N1 C2 -99.6(3) . . . . no
N1 Ce1 N2 C1 7.49(13) . . . . no
N1 Ce1 N2 C8 157.8(2) . . . . no
N7 Ce1 N2 C1 105.36(14) . . . . no
N7 Ce1 N2 C8 -104.3(2) . . . . no
N8 Ce1 N2 C1 59.2(2) . . . . no
N8 Ce1 N2 C8 -150.52(19) . . . . no
N13 Ce1 N2 C1 -147.89(13) . . . . no
N13 Ce1 N2 C8 2.4(2) . . . . no
N14 Ce1 N2 C1 -89.52(14) . . . . no
N14 Ce1 N2 C8 60.8(2) . . . . no
C1 Ce1 N2 C8 150.3(3) . . . . no
C29 Ce1 N2 C1 89.06(15) . . . . no
C29 Ce1 N2 C8 -120.6(2) . . . . no
C57 Ce1 N2 C1 -118.27(14) . . . . no
C57 Ce1 N2 C8 32.0(2) . . . . no
N1 Ce1 N7 C29 -94.74(13) . . . . no
N1 Ce1 N7 C30 68.7(2) . . . . no
N2 Ce1 N7 C29 -153.15(13) . . . . no
N2 Ce1 N7 C30 10.2(2) . . . . no
N8 Ce1 N7 C29 2.58(12) . . . . no
N8 Ce1 N7 C30 166.0(3) . . . . no
N13 Ce1 N7 C29 96.54(13) . . . . no
N13 Ce1 N7 C30 -100.1(2) . . . . no
N14 Ce1 N7 C29 55.76(19) . . . . no
N14 Ce1 N7 C30 -140.9(2) . . . . no
C1 Ce1 N7 C29 -123.91(13) . . . . no
C1 Ce1 N7 C30 39.5(2) . . . . no
C29 Ce1 N7 C30 163.4(3) . . . . no
C57 Ce1 N7 C29 78.60(14) . . . . no
C57 Ce1 N7 C30 -118.0(2) . . . . no
N1 Ce1 N8 C29 96.03(14) . . . . no
N1 Ce1 N8 C36 -95.8(2) . . . . no
N2 Ce1 N8 C29 53.8(2) . . . . no
N2 Ce1 N8 C36 -138.1(2) . . . . no
N7 Ce1 N8 C29 -2.59(12) . . . . no
N7 Ce1 N8 C36 165.6(3) . . . . no
N13 Ce1 N8 C29 -99.94(13) . . . . no
N13 Ce1 N8 C36 68.2(2) . . . . no
N14 Ce1 N8 C29 -157.48(13) . . . . no
N14 Ce1 N8 C36 10.7(2) . . . . no
C1 Ce1 N8 C29 86.51(15) . . . . no
C1 Ce1 N8 C36 -105.4(2) . . . . no
C29 Ce1 N8 C36 168.1(3) . . . . no
C57 Ce1 N8 C29 -128.66(13) . . . . no
C57 Ce1 N8 C36 39.5(2) . . . . no
N1 Ce1 N13 C57 55.8(2) . . . . no
N1 Ce1 N13 C58 -147.3(2) . . . . no
N2 Ce1 N13 C57 102.80(13) . . . . no
N2 Ce1 N13 C58 -100.3(2) . . . . no
N7 Ce1 N13 C57 -147.72(13) . . . . no
N7 Ce1 N13 C58 9.2(2) . . . . no
N8 Ce1 N13 C57 -89.91(13) . . . . no
N8 Ce1 N13 C58 67.0(2) . . . . no
N14 Ce1 N13 C57 8.31(12) . . . . no
N14 Ce1 N13 C58 165.3(2) . . . . no
C1 Ce1 N13 C57 83.84(15) . . . . no
C1 Ce1 N13 C58 -119.2(2) . . . . no
C29 Ce1 N13 C57 -118.59(13) . . . . no
C29 Ce1 N13 C58 38.4(2) . . . . no
C57 Ce1 N13 C58 157.0(3) . . . . no
N1 Ce1 N14 C57 -167.28(13) . . . . no
N1 Ce1 N14 C64 17.8(3) . . . . no
N2 Ce1 N14 C57 -109.49(13) . . . . no
N2 Ce1 N14 C64 75.5(2) . . . . no
N7 Ce1 N14 C57 41.9(2) . . . . no
N7 Ce1 N14 C64 -133.0(2) . . . . no
N8 Ce1 N14 C57 85.18(13) . . . . no
N8 Ce1 N14 C64 -89.8(2) . . . . no
N13 Ce1 N14 C57 -8.25(12) . . . . no
N13 Ce1 N14 C64 176.8(3) . . . . no
C1 Ce1 N14 C57 -138.37(13) . . . . no
C1 Ce1 N14 C64 46.7(3) . . . . no
C29 Ce1 N14 C57 71.89(15) . . . . no
C29 Ce1 N14 C64 -103.1(2) . . . . no
C57 Ce1 N14 C64 -175.0(3) . . . . no
N1 Ce1 C1 N2 -166.8(2) . . . . no
N2 Ce1 C1 N1 166.8(2) . . . . no
N7 Ce1 C1 N1 83.05(14) . . . . no
N7 Ce1 C1 N2 -83.76(14) . . . . no
N8 Ce1 C1 N1 19.75(17) . . . . no
N8 Ce1 C1 N2 -147.06(13) . . . . no
N13 Ce1 C1 N1 -152.05(13) . . . . no
N13 Ce1 C1 N2 41.15(16) . . . . no
N14 Ce1 C1 N1 -96.78(14) . . . . no
N14 Ce1 C1 N2 96.41(14) . . . . no
C29 Ce1 C1 N1 54.54(16) . . . . no
C29 Ce1 C1 N2 -112.27(14) . . . . no
C57 Ce1 C1 N1 -118.56(14) . . . . no
C57 Ce1 C1 N2 74.63(15) . . . . no
N1 Ce1 C29 N7 93.04(14) . . . . no
N1 Ce1 C29 N8 -91.50(14) . . . . no
N2 Ce1 C29 N7 34.57(16) . . . . no
N2 Ce1 C29 N8 -149.97(13) . . . . no
N7 Ce1 C29 N8 175.5(2) . . . . no
N8 Ce1 C29 N7 -175.5(2) . . . . no
N13 Ce1 C29 N7 -89.71(13) . . . . no
N13 Ce1 C29 N8 85.75(14) . . . . no
N14 Ce1 C29 N7 -147.18(13) . . . . no
N14 Ce1 C29 N8 28.28(16) . . . . no
C1 Ce1 C29 N7 69.41(15) . . . . no
C1 Ce1 C29 N8 -115.13(13) . . . . no
C57 Ce1 C29 N7 -117.10(13) . . . . no
C57 Ce1 C29 N8 58.35(14) . . . . no
N1 Ce1 C57 N13 -149.04(12) . . . . no
N1 Ce1 C57 N14 16.39(16) . . . . no
N2 Ce1 C57 N13 -86.64(13) . . . . no
N2 Ce1 C57 N14 78.78(14) . . . . no
N7 Ce1 C57 N13 39.44(15) . . . . no
N7 Ce1 C57 N14 -155.13(12) . . . . no
N8 Ce1 C57 N13 94.59(13) . . . . no
N8 Ce1 C57 N14 -99.99(13) . . . . no
N13 Ce1 C57 N14 165.4(2) . . . . no
N14 Ce1 C57 N13 -165.4(2) . . . . no
C1 Ce1 C57 N13 -115.82(13) . . . . no
C1 Ce1 C57 N14 49.60(15) . . . . no
C29 Ce1 C57 N13 70.49(14) . . . . no
C29 Ce1 C57 N14 -124.09(13) . . . . no
N4 P1 N3 C1 -16.3(3) . . . . no
N5 P1 N3 C1 101.3(2) . . . . no
N6 P1 N3 C1 -138.7(2) . . . . no
N3 P1 N4 C14 60.2(2) . . . . no
N3 P1 N4 C18 -82.7(2) . . . . no
N5 P1 N4 C14 -62.8(2) . . . . no
N5 P1 N4 C18 154.30(19) . . . . no
N6 P1 N4 C14 -177.41(19) . . . . no
N6 P1 N4 C18 39.7(2) . . . . no
N3 P1 N5 C19 48.8(2) . . . . no
N3 P1 N5 C23 -162.0(2) . . . . no
N4 P1 N5 C19 175.14(19) . . . . no
N4 P1 N5 C23 -35.7(2) . . . . no
N6 P1 N5 C19 -70.8(2) . . . . no
N6 P1 N5 C23 78.4(2) . . . . no
N3 P1 N6 C24 -170.17(19) . . . . no
N3 P1 N6 C28 16.7(2) . . . . no
N4 P1 N6 C24 61.9(2) . . . . no
N4 P1 N6 C28 -111.2(2) . . . . no
N5 P1 N6 C24 -48.0(2) . . . . no
N5 P1 N6 C28 138.9(2) . . . . no
N10 P2 N9 C29 -34.9(4) . . . . no
N11 P2 N9 C29 86.9(3) . . . . no
N12 P2 N9 C29 -150.7(3) . . . . no
N9 P2 N10 C42 85.71(19) . . . . no
N9 P2 N10 C46 -59.38(19) . . . . no
N11 P2 N10 C42 -39.80(19) . . . . no
N11 P2 N10 C46 175.12(16) . . . . no
N12 P2 N10 C42 -156.55(17) . . . . no
N12 P2 N10 C46 58.37(17) . . . . no
N9 P2 N11 C47 39.38(18) . . . . no
N9 P2 N11 C51 172.19(15) . . . . no
N10 P2 N11 C47 169.75(15) . . . . no
N10 P2 N11 C51 -57.43(17) . . . . no
N12 P2 N11 C47 -80.04(17) . . . . no
N12 P2 N11 C51 52.78(17) . . . . no
N9 P2 N12 C52 -27.0(2) . . . . no
N9 P2 N12 C56 172.23(17) . . . . no
N10 P2 N12 C52 -153.55(17) . . . . no
N10 P2 N12 C56 45.66(19) . . . . no
N11 P2 N12 C52 95.40(18) . . . . no
N11 P2 N12 C56 -65.40(19) . . . . no
N16 P3 N15 C57 -119.2(3) . . . . no
N17 P3 N15 C57 -0.1(3) . . . . no
N18A P3 N15 C57 111.6(3) . . . . no
N15 P3 N16 C70 -27.3(2) . . . . no
N15 P3 N16 C74 -169.38(18) . . . . no
N17 P3 N16 C70 -155.80(19) . . . . no
N17 P3 N16 C74 62.1(2) . . . . no
N18A P3 N16 C70 98.3(2) . . . . no
N18A P3 N16 C74 -43.7(3) . . . . no
N15 P3 N17 C75 67.4(2) . . . . no
N15 P3 N17 C79 -70.9(2) . . . . no
N16 P3 N17 C75 -171.0(2) . . . . no
N16 P3 N17 C79 50.7(2) . . . . no
N18A P3 N17 C75 -51.2(3) . . . . no
N18A P3 N17 C79 170.5(2) . . . . no
N15 P3 N18A C80A 37.5(5) . . . . no
N15 P3 N18A C84A -159.1(4) . . . . no
N16 P3 N18A C80A -87.4(5) . . . . no
N16 P3 N18A C84A 76.0(4) . . . . no
N17 P3 N18A C80A 162.9(5) . . . . no
N17 P3 N18A C84A -33.7(4) . . . . no
Ce1 N1 C1 N2 11.63(19) . . . . no
Ce1 N1 C1 N3 -163.7(2) . . . . no
C2 N1 C1 Ce1 -179.4(2) . . . . no
C2 N1 C1 N2 -167.7(2) . . . . no
C2 N1 C1 N3 17.0(3) . . . . no
Ce1 N1 C2 C3 61.9(3) . . . . no
Ce1 N1 C2 C7 -59.3(3) . . . . no
C1 N1 C2 C3 -119.1(2) . . . . no
C1 N1 C2 C7 119.7(2) . . . . no
Ce1 N2 C1 N1 -11.50(19) . . . . no
Ce1 N2 C1 N3 163.8(2) . . . . no
C8 N2 C1 Ce1 -156.5(2) . . . . no
C8 N2 C1 N1 -167.96(19) . . . . no
C8 N2 C1 N3 7.3(3) . . . . no
Ce1 N2 C8 C9 64.3(3) . . . . no
Ce1 N2 C8 C13 -57.6(3) . . . . no
C1 N2 C8 C9 -151.0(2) . . . . no
C1 N2 C8 C13 87.1(2) . . . . no
P1 N3 C1 N1 -97.8(3) . . . . no
P1 N3 C1 N2 87.6(3) . . . . no
P1 N4 C14 C15 155.1(2) . . . . no
C18 N4 C14 C15 -59.4(3) . . . . no
P1 N4 C18 C17 -154.57(18) . . . . no
C14 N4 C18 C17 60.2(3) . . . . no
P1 N5 C19 C20 -152.3(2) . . . . no
C23 N5 C19 C20 55.4(3) . . . . no
P1 N5 C23 C22 151.7(2) . . . . no
C19 N5 C23 C22 -57.8(3) . . . . no
P1 N6 C24 C25 126.3(2) . . . . no
C28 N6 C24 C25 -59.8(3) . . . . no
P1 N6 C28 C27 -129.8(2) . . . . no
C24 N6 C28 C27 56.6(3) . . . . no
Ce1 N7 C29 N8 -4.02(19) . . . . no
Ce1 N7 C29 N9 173.00(18) . . . . no
C30 N7 C29 Ce1 -168.2(2) . . . . no
C30 N7 C29 N8 -172.26(18) . . . . no
C30 N7 C29 N9 4.8(3) . . . . no
Ce1 N7 C30 C31 -65.0(3) . . . . no
Ce1 N7 C30 C35 56.5(3) . . . . no
C29 N7 C30 C31 95.9(2) . . . . no
C29 N7 C30 C35 -142.6(2) . . . . no
Ce1 N8 C29 N7 3.99(19) . . . . no
Ce1 N8 C29 N9 -172.8(2) . . . . no
C36 N8 C29 Ce1 -171.2(2) . . . . no
C36 N8 C29 N7 -167.17(19) . . . . no
C36 N8 C29 N9 16.1(3) . . . . no
Ce1 N8 C36 C37 75.4(3) . . . . no
Ce1 N8 C36 C41 -46.2(3) . . . . no
C29 N8 C36 C37 -118.6(2) . . . . no
C29 N8 C36 C41 119.8(2) . . . . no
P2 N9 C29 N7 136.3(3) . . . . no
P2 N9 C29 N8 -47.2(5) . . . . no
P2 N10 C42 C43 152.60(16) . . . . no
C46 N10 C42 C43 -60.5(2) . . . . no
P2 N10 C46 C45 -150.31(17) . . . . no
C42 N10 C46 C45 60.7(2) . . . . no
P2 N11 C47 C48 -166.48(16) . . . . no
C51 N11 C47 C48 57.7(2) . . . . no
P2 N11 C51 C50 166.72(15) . . . . no
C47 N11 C51 C50 -59.2(2) . . . . no
P2 N12 C52 C53 137.29(17) . . . . no
C56 N12 C52 C53 -60.1(2) . . . . no
P2 N12 C56 C55 -139.64(17) . . . . no
C52 N12 C56 C55 57.9(2) . . . . no
Ce1 N13 C57 N14 -13.07(19) . . . . no
Ce1 N13 C57 N15 161.7(2) . . . . no
C58 N13 C57 Ce1 -162.7(2) . . . . no
C58 N13 C57 N14 -175.74(18) . . . . no
C58 N13 C57 N15 -1.0(3) . . . . no
Ce1 N13 C58 C59 -46.6(3) . . . . no
Ce1 N13 C58 C63 74.8(3) . . . . no
C57 N13 C58 C59 106.1(2) . . . . no
C57 N13 C58 C63 -132.5(2) . . . . no
Ce1 N14 C57 N13 13.07(19) . . . . no
Ce1 N14 C57 N15 -161.83(19) . . . . no
C64 N14 C57 Ce1 176.6(2) . . . . no
C64 N14 C57 N13 -170.33(19) . . . . no
C64 N14 C57 N15 14.8(3) . . . . no
Ce1 N14 C64 C65 63.4(3) . . . . no
Ce1 N14 C64 C69 -58.8(3) . . . . no
C57 N14 C64 C65 -110.7(2) . . . . no
C57 N14 C64 C69 127.0(2) . . . . no
P3 N15 C57 N13 83.4(3) . . . . no
P3 N15 C57 N14 -102.4(3) . . . . no
P3 N16 C70 C71 158.6(2) . . . . no
C74 N16 C70 C71 -57.2(3) . . . . no
P3 N16 C74 C73 -158.09(19) . . . . no
C70 N16 C74 C73 57.0(3) . . . . no
P3 N17 C75 C76 161.1(2) . . . . no
C79 N17 C75 C76 -58.0(3) . . . . no
P3 N17 C79 C78 -161.28(19) . . . . no
C75 N17 C79 C78 57.9(3) . . . . no
P3 N18A C80A C81A 112.3(4) . . . . no
C84A N18A C80A C81A -53.3(7) . . . . no
P3 N18A C84A C83A -113.8(4) . . . . no
C80A N18A C84A C83A 50.1(7) . . . . no
N1 C2 C3 C4 -172.2(2) . . . . no
C7 C2 C3 C4 -52.2(3) . . . . no
N1 C2 C7 C6 175.6(2) . . . . no
C3 C2 C7 C6 54.6(3) . . . . no
C2 C3 C4 C5 52.3(3) . . . . no
C3 C4 C5 C6 -54.6(3) . . . . no
C4 C5 C6 C7 57.4(3) . . . . no
C5 C6 C7 C2 -57.3(3) . . . . no
N2 C8 C9 C10 -176.2(2) . . . . no
C13 C8 C9 C10 -54.0(3) . . . . no
N2 C8 C13 C12 175.28(19) . . . . no
C9 C8 C13 C12 55.0(3) . . . . no
C8 C9 C10 C11 54.8(3) . . . . no
C9 C10 C11 C12 -56.2(3) . . . . no
C10 C11 C12 C13 57.0(3) . . . . no
C11 C12 C13 C8 -57.1(3) . . . . no
N4 C14 C15 C16 55.9(3) . . . . no
C14 C15 C16 C17 -53.6(4) . . . . no
C15 C16 C17 C18 53.9(3) . . . . no
C16 C17 C18 N4 -56.7(3) . . . . no
N5 C19 C20 C21 -52.8(4) . . . . no
C19 C20 C21 C22 52.1(4) . . . . no
C20 C21 C22 C23 -54.4(4) . . . . no
C21 C22 C23 N5 57.7(4) . . . . no
N6 C24 C25 C26 57.2(3) . . . . no
C24 C25 C26 C27 -54.1(3) . . . . no
C25 C26 C27 C28 52.7(4) . . . . no
C26 C27 C28 N6 -53.0(4) . . . . no
N7 C30 C31 C32 176.16(19) . . . . no
C35 C30 C31 C32 54.5(3) . . . . no
N7 C30 C35 C34 -176.0(2) . . . . no
C31 C30 C35 C34 -54.3(3) . . . . no
C30 C31 C32 C33 -55.8(3) . . . . no
C31 C32 C33 C34 55.9(3) . . . . no
C32 C33 C34 C35 -56.3(3) . . . . no
C33 C34 C35 C30 55.9(3) . . . . no
N8 C36 C37 C38 -176.77(19) . . . . no
C41 C36 C37 C38 -55.8(2) . . . . no
N8 C36 C41 C40 176.17(18) . . . . no
C37 C36 C41 C40 53.9(2) . . . . no
C36 C37 C38 C39 58.0(3) . . . . no
C37 C38 C39 C40 -56.7(3) . . . . no
C38 C39 C40 C41 53.9(3) . . . . no
C39 C40 C41 C36 -53.2(3) . . . . no
N10 C42 C43 C44 56.9(2) . . . . no
C42 C43 C44 C45 -54.0(3) . . . . no
C43 C44 C45 C46 53.8(3) . . . . no
C44 C45 C46 N10 -56.8(3) . . . . no
N11 C47 C48 C49 -55.4(3) . . . . no
C47 C48 C49 C50 54.4(3) . . . . no
C48 C49 C50 C51 -56.0(3) . . . . no
C49 C50 C51 N11 58.7(2) . . . . no
N12 C52 C53 C54 58.0(2) . . . . no
C52 C53 C54 C55 -54.9(3) . . . . no
C53 C54 C55 C56 53.4(3) . . . . no
C54 C55 C56 N12 -54.4(3) . . . . no
N13 C58 C59 C60 176.67(18) . . . . no
C63 C58 C59 C60 55.1(2) . . . . no
N13 C58 C63 C62 177.90(18) . . . . no
C59 C58 C63 C62 -59.1(2) . . . . no
C58 C59 C60 C61 -53.3(3) . . . . no
C59 C60 C61 C62 53.3(3) . . . . no
C60 C61 C62 C63 -56.7(3) . . . . no
C61 C62 C63 C58 60.6(2) . . . . no
N14 C64 C65 C66 -174.5(2) . . . . no
C69 C64 C65 C66 -52.7(3) . . . . no
N14 C64 C69 C68 177.3(2) . . . . no
C65 C64 C69 C68 54.4(3) . . . . no
C64 C65 C66 C67 53.4(3) . . . . no
C65 C66 C67 C68 -54.6(3) . . . . no
C66 C67 C68 C69 57.0(3) . . . . no
C67 C68 C69 C64 -57.3(3) . . . . no
N16 C70 C71 C72 57.1(3) . . . . no
C70 C71 C72 C73 -55.7(3) . . . . no
C71 C72 C73 C74 56.0(3) . . . . no
C72 C73 C74 N16 -57.0(3) . . . . no
N17 C75 C76 C77 57.6(4) . . . . no
C75 C76 C77 C78 -55.9(3) . . . . no
C76 C77 C78 C79 55.6(3) . . . . no
C77 C78 C79 N17 -57.3(3) . . . . no
N18A C80A C81A C82A 57.3(6) . . . . no
C80A C81A C82A C83A -56.8(6) . . . . no
C81A C82A C83A C84A 53.5(6) . . . . no
C82A C83A C84A N18A -50.1(6) . . . . no
C90 C85 C86 C87 0.5(4) . . . . no
B1 C85 C86 C87 178.7(2) . . . . no
C86 C85 C90 C89 -1.9(4) . . . . no
B1 C85 C90 C89 180.0(2) . . . . no
C86 C85 B1 C91 166.5(2) . . . . no
C86 C85 B1 C97 -73.1(3) . . . . no
C86 C85 B1 C103 45.8(3) . . . . no
C90 C85 B1 C91 -15.5(3) . . . . no
C90 C85 B1 C97 104.9(2) . . . . no
C90 C85 B1 C103 -136.2(2) . . . . no
C85 C86 C87 C88 1.8(4) . . . . no
C86 C87 C88 C89 -2.7(4) . . . . no
C87 C88 C89 C90 1.4(4) . . . . no
C88 C89 C90 C85 0.9(4) . . . . no
C96 C91 C92 C93 -0.8(3) . . . . no
B1 C91 C92 C93 179.5(2) . . . . no
C92 C91 C96 C95 0.2(3) . . . . no
B1 C91 C96 C95 179.9(2) . . . . no
C92 C91 B1 C85 -49.5(3) . . . . no
C92 C91 B1 C97 -169.5(2) . . . . no
C92 C91 B1 C103 71.3(3) . . . . no
C96 C91 B1 C85 130.8(2) . . . . no
C96 C91 B1 C97 10.8(3) . . . . no
C96 C91 B1 C103 -108.4(2) . . . . no
C91 C92 C93 C94 1.1(4) . . . . no
C92 C93 C94 C95 -0.7(4) . . . . no
C93 C94 C95 C96 0.0(4) . . . . no
C94 C95 C96 C91 0.2(4) . . . . no
C102 C97 C98 C99 0.7(4) . . . . no
B1 C97 C98 C99 -177.0(2) . . . . no
C98 C97 B1 C85 -16.5(3) . . . . no
C98 C97 B1 C91 103.7(2) . . . . no
C98 C97 B1 C103 -136.3(2) . . . . no
C102 C97 B1 C85 165.9(2) . . . . no
C102 C97 B1 C91 -73.9(3) . . . . no
C102 C97 B1 C103 46.1(3) . . . . no
C98 C97 C102 C101 -1.5(4) . . . . no
B1 C97 C102 C101 176.4(2) . . . . no
C97 C98 C99 C100 0.4(4) . . . . no
C98 C99 C100 C101 -0.8(4) . . . . no
C99 C100 C101 C102 0.1(4) . . . . no
C100 C101 C102 C97 1.1(4) . . . . no
C108 C103 C104 C105 -4.4(4) . . . . no
B1 C103 C104 C105 175.4(2) . . . . no
C104 C103 C108 C107 4.0(4) . . . . no
B1 C103 C108 C107 -175.8(2) . . . . no
C104 C103 B1 C85 -72.7(3) . . . . no
C104 C103 B1 C91 166.8(2) . . . . no
C104 C103 B1 C97 46.8(3) . . . . no
C108 C103 B1 C85 107.1(2) . . . . no
C108 C103 B1 C91 -13.5(3) . . . . no
C108 C103 B1 C97 -133.5(2) . . . . no
C103 C104 C105 C106 2.0(4) . . . . no
C104 C105 C106 C107 0.9(4) . . . . no
C105 C106 C107 C108 -1.3(4) . . . . no
C106 C107 C108 C103 -1.3(4) . . . . no
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 -0.219 -0.832 -0.563 2451.7 115.0 '3 C5H12'
2 0.120 0.222 0.904 0.0 0.0 ?
3 0.133 0.037 0.040 0.0 0.0 ?
4 0.133 0.157 0.864 0.0 0.0 ?
5 0.147 0.009 0.168 0.0 0.0 ?
6 0.147 0.907 0.536 0.0 0.0 ?
7 0.147 0.917 0.544 0.0 0.0 ?
8 0.160 0.000 0.160 0.0 0.0 ?
9 0.160 0.315 0.824 0.0 0.0 ?
10 0.173 0.019 0.160 0.0 0.0 ?
11 0.173 0.889 0.440 0.0 0.0 ?
12 0.187 -0.005 0.136 0.0 0.0 ?
13 0.267 0.528 0.288 0.0 0.0 ?
14 0.280 0.528 0.296 0.0 0.0 ?
15 0.280 0.750 0.448 0.0 0.0 ?
16 0.293 0.750 0.288 0.0 0.0 ?
17 0.307 0.185 0.360 0.0 0.0 ?
18 0.333 0.000 0.064 0.0 0.0 ?
19 0.333 0.750 0.296 0.0 0.0 ?
20 0.360 0.750 0.296 0.0 0.0 ?
21 0.387 0.046 0.080 0.0 0.0 ?
22 0.387 0.759 0.272 0.0 0.0 ?
23 0.480 0.259 0.560 0.0 0.0 ?
24 0.480 0.463 0.680 0.0 0.0 ?
25 0.493 0.269 0.560 0.0 0.0 ?
26 0.493 0.278 0.568 0.0 0.0 ?
27 0.493 0.472 0.680 0.0 0.0 ?
28 0.493 0.528 0.300 0.0 0.0 ?
29 0.507 0.472 0.700 0.0 0.0 ?
30 0.507 0.528 0.320 0.0 0.0 ?
31 0.507 0.722 0.432 0.0 0.0 ?
32 0.507 0.731 0.440 0.0 0.0 ?
33 0.520 0.537 0.320 0.0 0.0 ?
34 0.520 0.741 0.440 0.0 0.0 ?
35 0.613 0.241 0.728 0.0 0.0 ?
36 0.613 0.954 0.920 0.0 0.0 ?
37 0.640 0.250 0.704 0.0 0.0 ?
38 0.667 0.000 0.936 0.0 0.0 ?
39 0.667 0.250 0.704 0.0 0.0 ?
40 0.693 0.815 0.640 0.0 0.0 ?
41 0.707 0.250 0.712 0.0 0.0 ?
42 0.720 0.250 0.552 0.0 0.0 ?
43 0.720 0.472 0.704 0.0 0.0 ?
44 0.733 0.472 0.712 0.0 0.0 ?
45 0.813 0.005 0.864 0.0 0.0 ?
46 0.827 0.111 0.560 0.0 0.0 ?
47 0.827 0.981 0.840 0.0 0.0 ?
48 0.840 0.000 0.840 0.0 0.0 ?
49 0.840 0.685 0.176 0.0 0.0 ?
50 0.853 0.083 0.456 0.0 0.0 ?
51 0.853 0.093 0.464 0.0 0.0 ?
52 0.853 0.991 0.832 0.0 0.0 ?
53 0.867 0.843 0.136 0.0 0.0 ?
54 0.867 0.963 0.960 0.0 0.0 ?
55 0.880 0.778 0.096 0.0 0.0 ?
