#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:22:06 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059332.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_7059332
loop_
_publ_author_name
'Hou, Wei'
'Wang, Gang'
'Wu, Xiaojing'
'Sun, Shuoyi'
'Zhao, Chunyang'
'Liu, Wei-Sheng'
'Pan, Fuxing'
_publ_section_title
;
 Lanthanide clusters as highly efficient catalysts regarding carbon
 dioxide activation
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5019
_journal_page_last               5022
_journal_paper_doi               10.1039/C9NJ05831A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C66 H77 La2 N11 O18, 4(C2 H3 N)'
_chemical_formula_sum            'C74 H89 La2 N15 O18'
_chemical_formula_weight         1754.42
_chemical_properties_physical    Air-sensitive,Efflorescent,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-06-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.573(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.023(3)
_cell_length_b                   28.059(4)
_cell_length_c                   18.040(3)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.551
_cell_measurement_theta_min      3.21
_cell_volume                     8012(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.643
_diffrn_reflns_theta_max         66.643
_diffrn_reflns_theta_min         2.792
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.756
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.2516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1558 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.3342. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         14152
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+14.5331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12071
_reflns_number_total             14152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05831a2.cif
_cod_data_source_block           20180420_wanggang_chonla_0ma_a
_cod_depositor_comments
;Adding full bibliography for 7059332--7059334.cif.

 Adding full bibliography for 7059332--7059334.cif.
;
_cod_database_code               7059332
_shelx_shelxl_version_number     2018/1
_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   0.261
_shelx_estimated_absorpt_t_min   0.179
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C74-N15
 1 with sigma of 0.02
 C73-C74
 1.4 with sigma of 0.02
 C73-N15
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N15) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H59A(0.5) H59B(0.5) H59C(0.5) H59D(0.5) C60A(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5) C60B(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C20(H20A,H20B), C37(H37A,H37B), C39(H39A,
 H39B), C41(H41A,H41B), C59(H59A,H59B), C59(H59C,H59D), C61(H61A,H61B),
 C63(H63A,H63B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
 C21(H21), C25(H25), C27(H27), C30(H30), C32(H32), C33(H33), C35(H35), C42(H42),
  C46(H46), C48(H48), C49(H49), C51(H51), C56(H56), C58(H58), C64(H64)
5.c X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C43(H43A,H43B), C65(H65A,H65B)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C44(H44A,H44B,H44C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C60A(H60A,H60B,H60C), C19(H19A,H19B,H19C), C60B(H60D,H60E,H60F), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
La1 La 0.65556(2) 0.60485(2) 0.56753(2) 0.03174(9) Uani 1 1 d . . . . .
La2 La 0.18583(2) 0.49328(2) 0.37706(2) 0.03403(9) Uani 1 1 d . . . . .
O1 O 0.0731(3) 0.6020(2) 0.7318(3) 0.096(2) Uani 1 1 d . . . . .
O2 O 0.0841(3) 0.5284(2) 0.6467(3) 0.0678(13) Uani 1 1 d . . . . .
H2 H 0.065650 0.529776 0.681469 0.102 Uiso 1 1 calc GR . . . .
O3 O 0.1322(2) 0.54939(14) 0.4456(2) 0.0514(9) Uani 1 1 d . . . . .
O4 O 0.1843(2) 0.40700(12) 0.3773(2) 0.0399(8) Uani 1 1 d . . . . .
O5 O 0.6538(4) 0.86106(14) 0.3452(3) 0.0737(14) Uani 1 1 d . . . . .
O6 O 0.6813(3) 0.76812(14) 0.3645(3) 0.0653(12) Uani 1 1 d . . . . .
H6 H 0.659597 0.780219 0.316082 0.098 Uiso 1 1 calc GR . . . .
O7 O 0.6429(2) 0.69331(12) 0.5407(2) 0.0411(8) Uani 1 1 d . . . . .
O8 O 0.6813(2) 0.54015(11) 0.49151(18) 0.0341(7) Uani 1 1 d . . . . .
O9 O 0.1438(2) 0.58072(14) 0.2955(3) 0.0561(10) Uani 1 1 d . . . . .
O10 O 0.29108(19) 0.55391(11) 0.41584(19) 0.0342(7) Uani 1 1 d . . . . .
O11 O 0.5127(2) 0.61799(13) 0.4493(2) 0.0445(8) Uani 1 1 d . . . . .
O12 O 0.71025(19) 0.54007(11) 0.66876(18) 0.0330(7) Uani 1 1 d . . . . .
O13 O 0.0191(3) 0.49353(19) 0.2861(2) 0.0665(13) Uani 1 1 d . . . . .
O14 O 0.0830(2) 0.47241(15) 0.2168(2) 0.0523(9) Uani 1 1 d . . . . .
O15 O -0.0523(3) 0.4702(3) 0.1562(3) 0.116(2) Uani 1 1 d . U . . .
O16 O 0.5649(3) 0.64842(14) 0.6262(3) 0.0607(11) Uani 1 1 d . . . . .
O17 O 0.6988(3) 0.65811(14) 0.7057(2) 0.0576(11) Uani 1 1 d . . . . .
O18 O 0.6087(4) 0.71072(15) 0.7049(3) 0.0784(15) Uani 1 1 d . . . . .
N1 N 0.1096(3) 0.49414(18) 0.5222(3) 0.0477(11) Uani 1 1 d . . . . .
H1 H 0.096214 0.486741 0.561696 0.057 Uiso 1 1 calc R . . . .
N2 N 0.1260(2) 0.45867(16) 0.4774(2) 0.0411(10) Uani 1 1 d . . . . .
N3 N 0.1409(4) 0.23861(19) 0.3568(5) 0.0753(18) Uani 1 1 d . . . . .
N4 N 0.6627(3) 0.68735(14) 0.4279(2) 0.0419(10) Uani 1 1 d . . . . .
H4 H 0.669210 0.701634 0.387946 0.050 Uiso 1 1 calc R . . . .
N5 N 0.6668(2) 0.63809(13) 0.4346(2) 0.0342(8) Uani 1 1 d . . . . .
N6 N 0.6841(3) 0.42162(17) 0.3033(3) 0.0542(12) Uani 1 1 d . . . . .
N7 N 0.4530(2) 0.56469(14) 0.4983(2) 0.0339(8) Uani 1 1 d . . . . .
H7 H 0.406804 0.551070 0.493335 0.041 Uiso 1 1 calc R . . . .
N8 N 0.5321(2) 0.55039(13) 0.5611(2) 0.0330(8) Uani 1 1 d . . . . .
N9 N 0.7936(3) 0.4359(2) 0.9035(3) 0.0675(16) Uani 1 1 d . . . . .
N10 N 0.0150(3) 0.4781(3) 0.2177(3) 0.0714(17) Uani 1 1 d . . . . .
N11 N 0.6229(4) 0.67220(17) 0.6793(3) 0.0532(12) Uani 1 1 d . . . . .
C1 C 0.0890(3) 0.5727(3) 0.6205(4) 0.0586(16) Uani 1 1 d . . . . .
C2 C 0.0838(4) 0.6129(4) 0.6636(4) 0.075(2) Uani 1 1 d . . . . .
C3 C 0.0907(4) 0.6574(4) 0.6379(5) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.088589 0.684013 0.669304 0.102 Uiso 1 1 calc R . . . .
C4 C 0.1008(4) 0.6652(3) 0.5668(5) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.1068(4) 0.6254(2) 0.5234(4) 0.0615(17) Uani 1 1 d . . . . .
H5 H 0.114291 0.629734 0.475181 0.074 Uiso 1 1 calc R . . . .
C6 C 0.1019(3) 0.5790(2) 0.5505(4) 0.0541(15) Uani 1 1 d . . . . .
C7 C 0.1150(3) 0.5397(2) 0.5031(3) 0.0483(13) Uani 1 1 d . . . . .
C8 C 0.1162(3) 0.4153(2) 0.4972(3) 0.0479(13) Uani 1 1 d . . . . .
H8 H 0.099850 0.411958 0.539783 0.057 Uiso 1 1 calc R . . . .
C9 C 0.1276(3) 0.3724(2) 0.4612(4) 0.0488(13) Uani 1 1 d . . . . .
C10 C 0.1067(4) 0.3289(3) 0.4869(5) 0.0644(18) Uani 1 1 d . . . . .
H10 H 0.089176 0.329889 0.528848 0.077 Uiso 1 1 calc R . . . .
C11 C 0.1108(4) 0.2853(2) 0.4539(6) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.096014 0.257199 0.473291 0.090 Uiso 1 1 calc R . . . .
C12 C 0.1366(4) 0.2818(2) 0.3916(5) 0.0616(17) Uani 1 1 d . . . . .
C13 C 0.1587(3) 0.32492(19) 0.3670(4) 0.0477(13) Uani 1 1 d . . . . .
H13 H 0.175703 0.323712 0.324698 0.057 Uiso 1 1 calc R . . . .
C14 C 0.1569(3) 0.36896(19) 0.4009(3) 0.0428(12) Uani 1 1 d . . . . .
C15 C 0.0970(5) 0.1959(3) 0.3621(7) 0.100(3) Uani 1 1 d . . . . .
H15A H 0.075116 0.177808 0.308687 0.120 Uiso 1 1 calc R . . . .
H15B H 0.048176 0.205489 0.369789 0.120 Uiso 1 1 calc R . . . .
C16 C 0.1555(5) 0.1642(3) 0.4352(7) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.201503 0.152712 0.425557 0.147 Uiso 1 1 calc GR . . . .
H16B H 0.123624 0.136969 0.439347 0.147 Uiso 1 1 calc GR . . . .
H16C H 0.179086 0.182502 0.487892 0.147 Uiso 1 1 calc GR . . . .
C17 C 0.1813(5) 0.2340(3) 0.3042(5) 0.074(2) Uani 1 1 d . . . . .
H17A H 0.208019 0.202181 0.313696 0.089 Uiso 1 1 calc R . . . .
H17B H 0.226646 0.258169 0.321978 0.089 Uiso 1 1 calc R . . . .
C18 C 0.1214(6) 0.2400(3) 0.2107(6) 0.107(3) Uani 1 1 d . U . . .
H18A H 0.151841 0.234013 0.178878 0.161 Uiso 1 1 calc GR . . . .
H18B H 0.099165 0.272634 0.199808 0.161 Uiso 1 1 calc GR . . . .
H18C H 0.074613 0.217400 0.193071 0.161 Uiso 1 1 calc GR . . . .
C20 C 0.1001(5) 0.7151(3) 0.5314(7) 0.101(3) Uani 1 1 d . . . . .
H20A H 0.042229 0.721584 0.485566 0.121 Uiso 1 1 calc R . . . .
H20B H 0.112539 0.738648 0.576668 0.121 Uiso 1 1 calc R . . . .
C21 C 0.1577(8) 0.7230(4) 0.4990(10) 0.126(4) Uani 1 1 d . . . . .
H21 H 0.215689 0.717152 0.536966 0.151 Uiso 1 1 calc R . . . .
C22 C 0.1401(9) 0.7370(6) 0.4247(12) 0.167(6) Uani 1 1 d . . . . .
H22A H 0.083192 0.743335 0.384026 0.200 Uiso 1 1 calc R . . . .
H22B H 0.184017 0.740980 0.410279 0.200 Uiso 1 1 calc R . . . .
C23 C 0.6506(4) 0.79051(19) 0.4114(3) 0.0486(13) Uani 1 1 d . . . . .
C24 C 0.6370(4) 0.84029(19) 0.4041(3) 0.0505(14) Uani 1 1 d . . . . .
C25 C 0.6112(4) 0.8636(2) 0.4546(4) 0.0513(14) Uani 1 1 d . . . . .
H25 H 0.602411 0.897073 0.449544 0.062 Uiso 1 1 calc R . . . .
C26 C 0.5977(4) 0.8379(2) 0.5139(4) 0.0536(14) Uani 1 1 d . . . . .
C27 C 0.6126(3) 0.78965(18) 0.5218(3) 0.0436(12) Uani 1 1 d . . . . .
H27 H 0.605054 0.772348 0.562984 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6384(3) 0.76562(18) 0.4704(3) 0.0428(12) Uani 1 1 d . . . . .
C29 C 0.6489(3) 0.71296(16) 0.4823(3) 0.0353(10) Uani 1 1 d . . . . .
C30 C 0.6727(3) 0.61689(18) 0.3736(3) 0.0399(11) Uani 1 1 d . . . . .
H30 H 0.675125 0.636895 0.332384 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6759(3) 0.56673(18) 0.3619(3) 0.0387(11) Uani 1 1 d . . . . .
C32 C 0.6794(4) 0.5518(2) 0.2889(3) 0.0531(14) Uani 1 1 d . . . . .
H32 H 0.679545 0.575594 0.251583 0.064 Uiso 1 1 calc R . . . .
C33 C 0.6828(4) 0.5054(2) 0.2687(4) 0.0536(15) Uani 1 1 d . . . . .
H33 H 0.686217 0.497804 0.219173 0.064 Uiso 1 1 calc R . . . .
C34 C 0.6811(4) 0.46868(19) 0.3212(3) 0.0457(12) Uani 1 1 d . . . . .
C35 C 0.6781(3) 0.48276(17) 0.3955(3) 0.0350(10) Uani 1 1 d . . . . .
H35 H 0.675767 0.458775 0.431512 0.042 Uiso 1 1 calc R . . . .
C36 C 0.6785(3) 0.53032(17) 0.4175(3) 0.0342(10) Uani 1 1 d . . . . .
C37 C 0.6965(5) 0.4067(3) 0.2308(5) 0.0692(18) Uani 1 1 d . . . . .
H37A H 0.733774 0.430001 0.223424 0.083 Uiso 1 1 calc R . . . .
H37B H 0.724954 0.375312 0.243257 0.083 Uiso 1 1 calc R . . . .
C38 C 0.6163(5) 0.4035(3) 0.1520(5) 0.084(2) Uani 1 1 d . . . . .
H38A H 0.627433 0.394936 0.105567 0.126 Uiso 1 1 calc GR . . . .
H38B H 0.587325 0.434335 0.140031 0.126 Uiso 1 1 calc GR . . . .
H38C H 0.580577 0.379052 0.157804 0.126 Uiso 1 1 calc GR . . . .
C39 C 0.6741(4) 0.3842(2) 0.3532(4) 0.0510(13) Uani 1 1 d . . . . .
H39A H 0.709722 0.391944 0.413759 0.061 Uiso 1 1 calc R . . . .
H39B H 0.695260 0.353973 0.342074 0.061 Uiso 1 1 calc R . . . .
C40 C 0.5853(5) 0.3769(3) 0.3364(5) 0.0714(19) Uani 1 1 d . . . . .
H40A H 0.550740 0.365544 0.278431 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.562363 0.407199 0.343718 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.584392 0.353315 0.375972 0.107 Uiso 1 1 calc GR . . . .
C41 C 0.5669(5) 0.8646(2) 0.5676(5) 0.0680(18) Uani 1 1 d . . . . .
H41A H 0.598906 0.894821 0.586610 0.082 Uiso 1 1 calc R . . . .
H41B H 0.506775 0.872940 0.531301 0.082 Uiso 1 1 calc R . . . .
C42 C 0.5744(5) 0.8397(3) 0.6411(5) 0.075(2) Uani 1 1 d . . . . .
H42 H 0.628491 0.827419 0.679412 0.090 Uiso 1 1 calc R . . . .
C43 C 0.5127(6) 0.8325(3) 0.6600(6) 0.087(2) Uani 1 1 d . . . . .
H43A H 0.457494 0.844091 0.623634 0.104 Uiso 1 1 calc R . . . .
H43B H 0.523671 0.815647 0.709945 0.104 Uiso 1 1 calc R . . . .
C44 C 0.6423(6) 0.9118(2) 0.3356(5) 0.084(2) Uani 1 1 d . . . . .
H44A H 0.659867 0.923154 0.294993 0.126 Uiso 1 1 calc GR . . . .
H44B H 0.676720 0.927259 0.390281 0.126 Uiso 1 1 calc GR . . . .
H44C H 0.582660 0.919519 0.315102 0.126 Uiso 1 1 calc GR . . . .
C45 C 0.6862(3) 0.50950(16) 0.7099(3) 0.0333(10) Uani 1 1 d . . . . .
C46 C 0.7484(3) 0.48915(18) 0.7847(3) 0.0383(11) Uani 1 1 d . . . . .
H46 H 0.805428 0.498928 0.805590 0.046 Uiso 1 1 calc R . . . .
C47 C 0.7301(3) 0.4550(2) 0.8300(3) 0.0499(13) Uani 1 1 d . . . . .
C48 C 0.6456(3) 0.4403(2) 0.7977(3) 0.0489(13) Uani 1 1 d . . . . .
H48 H 0.631444 0.415818 0.825089 0.059 Uiso 1 1 calc R . . . .
C49 C 0.5838(3) 0.46165(19) 0.7263(3) 0.0416(11) Uani 1 1 d . . . . .
H49 H 0.526722 0.452420 0.706699 0.050 Uiso 1 1 calc R . . . .
C50 C 0.6014(3) 0.49668(16) 0.6808(3) 0.0320(10) Uani 1 1 d . . . . .
C51 C 0.5302(3) 0.51642(17) 0.6083(3) 0.0343(10) Uani 1 1 d . . . . .
H51 H 0.476450 0.503161 0.593665 0.041 Uiso 1 1 calc R . . . .
C52 C 0.4483(3) 0.59954(17) 0.4456(3) 0.0370(11) Uani 1 1 d . . . . .
C53 C 0.3632(3) 0.61506(17) 0.3828(3) 0.0357(10) Uani 1 1 d . . . . .
C54 C 0.2901(3) 0.59138(17) 0.3715(3) 0.0344(10) Uani 1 1 d . . . . .
C55 C 0.2126(3) 0.60874(19) 0.3071(4) 0.0464(13) Uani 1 1 d . . . . .
C56 C 0.2072(4) 0.6482(2) 0.2596(4) 0.0558(15) Uani 1 1 d . . . . .
H56 H 0.153508 0.658761 0.216986 0.067 Uiso 1 1 calc R . . . .
C57 C 0.2805(4) 0.6729(2) 0.2735(4) 0.0532(14) Uani 1 1 d . . . . .
C58 C 0.3573(3) 0.65606(19) 0.3342(3) 0.0448(12) Uani 1 1 d . . . . .
H58 H 0.407484 0.672173 0.343748 0.054 Uiso 1 1 calc R . . . .
C59 C 0.8779(4) 0.4576(3) 0.9448(4) 0.071(2) Uani 1 1 d . . . . .
H59A H 0.898740 0.460338 0.903165 0.085 Uiso 0.5 1 calc R . P A -1
H59B H 0.916962 0.436225 0.990554 0.085 Uiso 0.5 1 calc R . P A -1
H59C H 0.902442 0.454596 1.006793 0.085 Uiso 0.5 1 calc R . P B 1
H59D H 0.873249 0.491955 0.930753 0.085 Uiso 0.5 1 calc R . P B 1
C61 C 0.7798(5) 0.3927(3) 0.9429(5) 0.087(3) Uani 1 1 d . . . . .
H61A H 0.735198 0.372709 0.898918 0.104 Uiso 1 1 calc R . . . .
H61B H 0.832462 0.373705 0.970134 0.104 Uiso 1 1 calc R . . . .
C62 C 0.7545(6) 0.4062(4) 1.0061(5) 0.106(3) Uani 1 1 d . . . . .
H62A H 0.703852 0.426245 0.979658 0.159 Uiso 1 1 calc GR . . . .
H62B H 0.800435 0.423937 1.051807 0.159 Uiso 1 1 calc GR . . . .
H62C H 0.742222 0.377420 1.029123 0.159 Uiso 1 1 calc GR . . . .
C63 C 0.2725(4) 0.7183(3) 0.2233(5) 0.072(2) Uani 1 1 d . . . . .
H63A H 0.223198 0.715148 0.166405 0.087 Uiso 1 1 calc R . . . .
H63B H 0.261724 0.745574 0.251687 0.087 Uiso 1 1 calc R . . . .
C64 C 0.3493(5) 0.7289(3) 0.2143(5) 0.083(2) Uani 1 1 d . . . . .
H64 H 0.359481 0.707865 0.178899 0.100 Uiso 1 1 calc R . . . .
C65 C 0.4022(6) 0.7622(3) 0.2475(6) 0.095(3) Uani 1 1 d . . . . .
H65A H 0.395708 0.784496 0.283563 0.114 Uiso 1 1 calc R . . . .
H65B H 0.448525 0.764892 0.236397 0.114 Uiso 1 1 calc R . . . .
C66 C 0.0654(5) 0.6056(3) 0.2630(7) 0.113(3) Uani 1 1 d . U . . .
H66A H 0.035225 0.602968 0.201286 0.170 Uiso 1 1 calc GR . . . .
H66B H 0.076073 0.639224 0.279157 0.170 Uiso 1 1 calc GR . . . .
H66C H 0.030960 0.591582 0.286092 0.170 Uiso 1 1 calc GR . . . .
C60A C 0.9384(10) 0.4327(6) 0.9156(10) 0.085(5) Uani 0.5 1 d . . P C 1
H60A H 0.943575 0.398746 0.930000 0.128 Uiso 0.5 1 calc GR . P C 1
H60B H 0.994328 0.447650 0.944198 0.128 Uiso 0.5 1 calc GR . P C 1
H60C H 0.914809 0.436246 0.854363 0.128 Uiso 0.5 1 calc GR . P C 1
C19 C 0.0702(6) 0.6410(4) 0.7824(5) 0.107(3) Uani 1 1 d . U . . .
H19A H 0.018074 0.659291 0.749972 0.160 Uiso 1 1 calc GR . . . .
H19B H 0.119081 0.661853 0.798022 0.160 Uiso 1 1 calc GR . . . .
H19C H 0.071297 0.628464 0.833626 0.160 Uiso 1 1 calc GR . . . .
C60B C 0.8804(11) 0.5094(6) 0.9839(9) 0.088(5) Uani 0.5 1 d . . P C -1
H60D H 0.828652 0.526854 0.946696 0.132 Uiso 0.5 1 calc GR . P C -1
H60E H 0.929552 0.527085 0.989218 0.132 Uiso 0.5 1 calc GR . P C -1
H60F H 0.884333 0.505885 1.039778 0.132 Uiso 0.5 1 calc GR . P C -1
N12 N 0.1238(7) 0.3898(4) 0.6963(7) 0.130(3) Uani 1 1 d . . . . .
C67 C 0.1814(6) 0.4479(4) 0.8235(6) 0.113(3) Uani 1 1 d . . . . .
H67A H 0.241166 0.441093 0.861678 0.169 Uiso 1 1 calc GR . . . .
H67B H 0.149036 0.444054 0.853912 0.169 Uiso 1 1 calc GR . . . .
H67C H 0.175593 0.480724 0.802777 0.169 Uiso 1 1 calc GR . . . .
C68 C 0.1497(6) 0.4152(4) 0.7526(7) 0.096(3) Uani 1 1 d . . . . .
N13 N 0.6213(6) 0.5148(3) 1.0356(5) 0.104(2) Uani 1 1 d . . . . .
C69 C 0.5247(6) 0.4766(4) 0.8917(6) 0.100(3) Uani 1 1 d . . . . .
H69A H 0.520120 0.498100 0.846891 0.150 Uiso 1 1 calc GR . . . .
H69B H 0.468594 0.471537 0.886448 0.150 Uiso 1 1 calc GR . . . .
H69C H 0.547968 0.445943 0.886493 0.150 Uiso 1 1 calc GR . . . .
C70 C 0.5792(6) 0.4971(3) 0.9720(5) 0.076(2) Uani 1 1 d . . . . .
N14 N 0.3339(8) 0.7975(4) 0.4222(8) 0.152(4) Uani 1 1 d . . . . .
C71 C 0.4207(6) 0.7270(3) 0.5114(6) 0.104(3) Uani 1 1 d . . . . .
H71A H 0.466113 0.720293 0.497706 0.156 Uiso 1 1 calc GR . . . .
H71B H 0.384569 0.698860 0.499236 0.156 Uiso 1 1 calc GR . . . .
H71C H 0.445203 0.735078 0.571406 0.156 Uiso 1 1 calc GR . . . .
C72 C 0.3712(7) 0.7664(4) 0.4614(7) 0.099(3) Uani 1 1 d . . . . .
N15 N 0.9932(10) 0.6627(6) 0.9868(11) 0.225(7) Uani 1 1 d D U . . .
C73 C 0.8734(8) 0.6247(4) 0.8658(7) 0.130(4) Uani 1 1 d D U . . .
H73A H 0.887140 0.607602 0.826520 0.196 Uiso 1 1 calc GR . . . .
H73B H 0.830110 0.648741 0.834929 0.196 Uiso 1 1 calc GR . . . .
H73C H 0.852145 0.602042 0.892575 0.196 Uiso 1 1 calc GR . . . .
C74 C 0.9461(10) 0.6469(5) 0.9278(10) 0.142(5) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 La1 La2 39.95(8) 3_666 3_666 ?
O4 La1 O16 134.26(13) 3_666 . ?
O4 La1 O17 86.54(13) 3_666 . ?
O4 La1 N5 80.80(11) 3_666 . ?
O4 La1 N8 134.49(11) 3_666 . ?
O4 La1 N11 111.22(14) 3_666 . ?
O7 La1 La2 139.78(8) . 3_666 ?
O7 La1 O4 100.51(11) . 3_666 ?
O7 La1 O16 66.62(12) . . ?
O7 La1 O17 65.72(11) . . ?
O7 La1 N5 61.45(11) . . ?
O7 La1 N8 124.17(12) . . ?
O7 La1 N11 58.85(12) . . ?
O8 La1 La2 43.92(7) . 3_666 ?
O8 La1 O4 69.19(11) . 3_666 ?
O8 La1 O7 130.32(10) . . ?
O8 La1 O11 91.46(12) . . ?
O8 La1 O16 152.72(12) . . ?
O8 La1 O17 152.21(12) . . ?
O8 La1 N5 68.89(11) . . ?
O8 La1 N8 85.89(11) . . ?
O8 La1 N11 170.84(11) . . ?
O11 La1 La2 133.63(9) . 3_666 ?
O11 La1 O4 149.89(11) . 3_666 ?
O11 La1 O7 74.03(12) . . ?
O11 La1 O16 71.70(14) . . ?
O11 La1 O17 116.11(14) . . ?
O11 La1 N5 70.53(12) . . ?
O11 La1 N8 62.69(11) . . ?
O11 La1 N11 91.58(14) . . ?
O12 La1 La2 42.68(7) . 3_666 ?
O12 La1 O4 68.73(10) . 3_666 ?
O12 La1 O7 148.18(11) . . ?
O12 La1 O8 75.45(10) . . ?
O12 La1 O11 130.11(11) . . ?
O12 La1 O16 98.74(12) . . ?
O12 La1 O17 83.40(11) . . ?
O12 La1 N5 139.43(11) . . ?
O12 La1 N8 68.41(11) . . ?
O12 La1 N11 96.03(12) . . ?
O16 La1 La2 140.81(10) . 3_666 ?
O16 La1 O17 47.79(14) . . ?
O16 La1 N5 121.81(13) . . ?
O16 La1 N8 67.45(12) . . ?
O16 La1 N11 23.76(14) . . ?
O17 La1 La2 108.44(10) . 3_666 ?
O17 La1 N11 24.99(14) . . ?
N5 La1 La2 96.91(8) . 3_666 ?
N5 La1 O17 121.82(12) . . ?
N5 La1 N11 120.26(12) . . ?
N8 La1 La2 96.05(8) . 3_666 ?
N8 La1 O17 103.03(13) . . ?
N8 La1 N5 125.73(11) . . ?
N8 La1 N11 87.83(13) . . ?
N11 La1 La2 130.53(10) . 3_666 ?
O3 La2 La1 140.16(9) . 3_666 ?
O3 La2 O8 100.59(12) . 3_666 ?
O3 La2 O9 68.16(13) . . ?
O3 La2 O12 156.67(12) . 3_666 ?
O3 La2 O13 73.02(14) . . ?
O3 La2 O14 116.78(13) . . ?
O3 La2 N2 60.94(14) . . ?
O4 La2 La1 43.30(8) . 3_666 ?
O4 La2 O3 129.02(13) . . ?
O4 La2 O8 69.21(10) . 3_666 ?
O4 La2 O9 152.27(12) . . ?
O4 La2 O12 69.26(11) . 3_666 ?
O4 La2 O13 89.60(14) . . ?
O4 La2 O14 77.19(12) . . ?
O4 La2 N2 68.24(13) . . ?
O8 La2 La1 40.63(7) 3_666 3_666 ?
O8 La2 O9 134.36(11) 3_666 . ?
O8 La2 O13 147.25(12) 3_666 . ?
O8 La2 O14 140.51(11) 3_666 . ?
O8 La2 N2 75.40(11) 3_666 . ?
O9 La2 La1 140.54(9) . 3_666 ?
O10 La2 La1 92.73(8) . 3_666 ?
O10 La2 O3 81.12(12) . . ?
O10 La2 O4 136.01(11) . . ?
O10 La2 O8 74.62(10) . 3_666 ?
O10 La2 O9 60.18(10) . . ?
O10 La2 O12 75.75(11) . 3_666 ?
O10 La2 O13 133.34(14) . . ?
O10 La2 O14 121.34(12) . . ?
O10 La2 N2 125.23(12) . . ?
O12 La2 La1 40.00(7) 3_666 3_666 ?
O12 La2 O8 70.51(10) 3_666 3_666 ?
O12 La2 O9 102.04(11) 3_666 . ?
O12 La2 O13 126.15(11) 3_666 . ?
O12 La2 O14 78.74(11) 3_666 . ?
O12 La2 N2 132.49(12) 3_666 . ?
O13 La2 La1 131.51(11) . 3_666 ?
O13 La2 O9 74.21(13) . . ?
O13 La2 O14 47.87(12) . . ?
O13 La2 N2 73.57(13) . . ?
O14 La2 La1 100.10(9) . 3_666 ?
O14 La2 O9 75.26(13) . . ?
O14 La2 N2 110.98(12) . . ?
N2 La2 La1 93.16(9) . 3_666 ?
N2 La2 O9 125.47(13) . . ?
C2 O1 C19 117.7(8) . . ?
C7 O3 La2 126.2(4) . . ?
La2 O4 La1 96.75(11) . 3_666 ?
C14 O4 La1 106.9(3) . 3_666 ?
C14 O4 La2 144.2(3) . . ?
C24 O5 C44 116.3(5) . . ?
C29 O7 La1 124.4(3) . . ?
La1 O8 La2 95.45(10) . 3_666 ?
C36 O8 La1 141.6(3) . . ?
C36 O8 La2 114.3(3) . 3_666 ?
C55 O9 La2 114.9(3) . . ?
C55 O9 C66 114.8(5) . . ?
C66 O9 La2 128.0(4) . . ?
C54 O10 La2 127.8(3) . . ?
C52 O11 La1 123.1(3) . . ?
La1 O12 La2 97.32(10) . 3_666 ?
C45 O12 La1 141.0(3) . . ?
C45 O12 La2 115.3(3) . 3_666 ?
N10 O13 La2 97.0(3) . . ?
N10 O14 La2 97.9(3) . . ?
N11 O16 La1 96.1(3) . . ?
N11 O17 La1 92.4(3) . . ?
C7 N1 N2 118.0(4) . . ?
N1 N2 La2 113.2(3) . . ?
C8 N2 La2 132.2(4) . . ?
C8 N2 N1 114.3(4) . . ?
C12 N3 C15 122.5(7) . . ?
C12 N3 C17 121.9(6) . . ?
C17 N3 C15 115.2(7) . . ?
C29 N4 N5 119.6(4) . . ?
N4 N5 La1 113.7(3) . . ?
C30 N5 La1 132.3(3) . . ?
C30 N5 N4 114.0(4) . . ?
C34 N6 C37 121.3(5) . . ?
C34 N6 C39 121.4(5) . . ?
C39 N6 C37 117.3(5) . . ?
C52 N7 N8 118.8(4) . . ?
N7 N8 La1 112.4(3) . . ?
C51 N8 La1 133.0(3) . . ?
C51 N8 N7 114.3(4) . . ?
C47 N9 C59 120.6(5) . . ?
C47 N9 C61 121.7(5) . . ?
C59 N9 C61 117.7(5) . . ?
O14 N10 O13 117.0(4) . . ?
O15 N10 O13 121.3(6) . . ?
O15 N10 O14 121.7(6) . . ?
O16 N11 La1 60.2(3) . . ?
O16 N11 O17 119.0(5) . . ?
O16 N11 O18 120.8(6) . . ?
O17 N11 La1 62.6(3) . . ?
O18 N11 La1 158.2(4) . . ?
O18 N11 O17 120.1(6) . . ?
O2 C1 C2 121.1(7) . . ?
O2 C1 C6 119.9(6) . . ?
C2 C1 C6 118.9(8) . . ?
O1 C2 C1 113.3(9) . . ?
C3 C2 O1 126.0(7) . . ?
C3 C2 C1 120.7(8) . . ?
C2 C3 C4 122.2(7) . . ?
C3 C4 C5 117.9(8) . . ?
C3 C4 C20 123.2(7) . . ?
C5 C4 C20 118.8(8) . . ?
C4 C5 C6 120.7(7) . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 C7 124.6(6) . . ?
C5 C6 C7 115.8(6) . . ?
O3 C7 N1 120.0(5) . . ?
O3 C7 C6 119.3(6) . . ?
N1 C7 C6 120.7(5) . . ?
N2 C8 C9 126.4(5) . . ?
C10 C9 C8 117.3(6) . . ?
C10 C9 C14 116.4(6) . . ?
C14 C9 C8 126.3(5) . . ?
C11 C10 C9 123.1(7) . . ?
C10 C11 C12 120.7(6) . . ?
N3 C12 C11 122.2(6) . . ?
N3 C12 C13 121.6(7) . . ?
C11 C12 C13 116.2(6) . . ?
C14 C13 C12 123.9(6) . . ?
O4 C14 C9 121.4(5) . . ?
O4 C14 C13 119.1(5) . . ?
C13 C14 C9 119.6(5) . . ?
N3 C15 C16 111.3(7) . . ?
N3 C17 C18 113.9(7) . . ?
C21 C20 C4 116.6(8) . . ?
C22 C21 C20 127.5(13) . . ?
O6 C23 C24 120.0(5) . . ?
O6 C23 C28 120.5(5) . . ?
C28 C23 C24 119.3(5) . . ?
O5 C24 C23 113.6(5) . . ?
O5 C24 C25 125.8(5) . . ?
C25 C24 C23 120.5(5) . . ?
C24 C25 C26 120.0(5) . . ?
C25 C26 C41 118.8(5) . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 C41 122.0(5) . . ?
C26 C27 C28 121.2(5) . . ?
C23 C28 C27 119.8(5) . . ?
C23 C28 C29 124.0(5) . . ?
C27 C28 C29 116.2(4) . . ?
O7 C29 N4 120.6(4) . . ?
O7 C29 C28 120.5(4) . . ?
N4 C29 C28 118.9(4) . . ?
N5 C30 C31 127.0(4) . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C36 116.4(5) . . ?
C36 C31 C30 126.6(4) . . ?
C33 C32 C31 124.2(5) . . ?
C32 C33 C34 120.1(5) . . ?
N6 C34 C33 122.1(5) . . ?
N6 C34 C35 121.0(5) . . ?
C33 C34 C35 116.9(5) . . ?
C36 C35 C34 122.5(5) . . ?
O8 C36 C31 122.0(4) . . ?
O8 C36 C35 118.3(4) . . ?
C35 C36 C31 119.8(4) . . ?
C38 C37 N6 112.1(7) . . ?
N6 C39 C40 114.3(5) . . ?
C42 C41 C26 116.3(6) . . ?
C43 C42 C41 126.0(9) . . ?
O12 C45 C46 118.4(4) . . ?
O12 C45 C50 122.8(4) . . ?
C46 C45 C50 118.9(4) . . ?
C47 C46 C45 122.6(5) . . ?
N9 C47 C46 120.6(5) . . ?
N9 C47 C48 121.3(5) . . ?
C46 C47 C48 118.1(4) . . ?
C49 C48 C47 119.4(5) . . ?
C48 C49 C50 122.8(5) . . ?
C45 C50 C49 117.9(4) . . ?
C45 C50 C51 125.5(4) . . ?
C49 C50 C51 116.6(4) . . ?
N8 C51 C50 126.4(4) . . ?
O11 C52 N7 121.8(4) . . ?
O11 C52 C53 121.3(4) . . ?
N7 C52 C53 116.9(4) . . ?
C54 C53 C52 122.2(4) . . ?
C54 C53 C58 120.4(4) . . ?
C58 C53 C52 117.3(4) . . ?
O10 C54 C53 123.5(4) . . ?
O10 C54 C55 119.8(4) . . ?
C53 C54 C55 116.7(4) . . ?
O9 C55 C54 112.8(4) . . ?
C56 C55 O9 124.5(5) . . ?
C56 C55 C54 122.6(5) . . ?
C55 C56 C57 120.4(5) . . ?
C56 C57 C63 119.5(5) . . ?
C58 C57 C56 118.4(5) . . ?
C58 C57 C63 122.1(5) . . ?
C57 C58 C53 121.4(5) . . ?
N9 C59 C60A 111.0(8) . . ?
N9 C59 C60B 113.7(9) . . ?
C60A C59 C60B 131.9(11) . . ?
C62 C61 N9 110.3(8) . . ?
C64 C63 C57 113.6(5) . . ?
C65 C64 C63 128.5(10) . . ?
N12 C68 C67 179.1(15) . . ?
N13 C70 C69 177.9(10) . . ?
N14 C72 C71 178.6(13) . . ?
N15 C74 C73 163(2) . . ?
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
La1 La2 3.7441(5) 3_666 ?
La1 O4 2.586(3) 3_666 ?
La1 O7 2.518(3) . ?
La1 O8 2.449(3) . ?
La1 O11 2.462(3) . ?
La1 O12 2.427(3) . ?
La1 O16 2.634(4) . ?
La1 O17 2.683(4) . ?
La1 N5 2.670(4) . ?
La1 N8 2.656(4) . ?
La1 N11 3.019(5) . ?
La2 O3 2.467(4) . ?
La2 O4 2.421(3) . ?
La2 O8 2.609(3) 3_666 ?
La2 O9 2.773(4) . ?
La2 O10 2.390(3) . ?
La2 O12 2.559(3) 3_666 ?
La2 O13 2.647(4) . ?
La2 O14 2.648(4) . ?
La2 N2 2.692(4) . ?
O1 C2 1.367(10) . ?
O1 C19 1.442(9) . ?
O2 C1 1.349(9) . ?
O3 C7 1.246(7) . ?
O4 C14 1.328(6) . ?
O5 C24 1.367(7) . ?
O5 C44 1.436(8) . ?
O6 C23 1.365(7) . ?
O7 C29 1.239(6) . ?
O8 C36 1.341(6) . ?
O9 C55 1.396(7) . ?
O9 C66 1.427(8) . ?
O10 C54 1.316(6) . ?
O11 C52 1.244(6) . ?
O12 C45 1.335(6) . ?
O13 N10 1.275(7) . ?
O14 N10 1.244(6) . ?
O15 N10 1.210(7) . ?
O16 N11 1.223(7) . ?
O17 N11 1.276(7) . ?
O18 N11 1.249(6) . ?
N1 N2 1.400(6) . ?
N1 C7 1.340(8) . ?
N2 C8 1.303(7) . ?
N3 C12 1.384(9) . ?
N3 C15 1.464(9) . ?
N3 C17 1.452(10) . ?
N4 N5 1.386(6) . ?
N4 C29 1.333(6) . ?
N5 C30 1.298(6) . ?
N6 C34 1.367(7) . ?
N6 C37 1.489(9) . ?
N6 C39 1.449(8) . ?
N7 N8 1.390(5) . ?
N7 C52 1.338(6) . ?
N8 C51 1.289(6) . ?
N9 C47 1.381(7) . ?
N9 C59 1.467(9) . ?
N9 C61 1.487(9) . ?
C1 C2 1.398(10) . ?
C1 C6 1.401(9) . ?
C2 C3 1.357(12) . ?
C3 C4 1.396(12) . ?
C4 C5 1.397(9) . ?
C4 C20 1.536(12) . ?
C5 C6 1.408(10) . ?
C6 C7 1.482(8) . ?
C8 C9 1.429(9) . ?
C9 C10 1.419(8) . ?
C9 C14 1.423(8) . ?
C10 C11 1.379(11) . ?
C11 C12 1.410(11) . ?
C12 C13 1.410(8) . ?
C13 C14 1.385(8) . ?
C15 C16 1.521(12) . ?
C17 C18 1.515(11) . ?
C20 C21 1.431(16) . ?
C21 C22 1.284(18) . ?
C23 C24 1.413(8) . ?
C23 C28 1.375(7) . ?
C24 C25 1.372(8) . ?
C25 C26 1.402(8) . ?
C26 C27 1.375(8) . ?
C26 C41 1.523(8) . ?
C27 C28 1.395(7) . ?
C28 C29 1.492(7) . ?
C30 C31 1.429(7) . ?
C31 C32 1.413(7) . ?
C31 C36 1.416(7) . ?
C32 C33 1.359(8) . ?
C33 C34 1.411(8) . ?
C34 C35 1.422(7) . ?
C35 C36 1.391(7) . ?
C37 C38 1.467(10) . ?
C39 C40 1.495(9) . ?
C41 C42 1.448(10) . ?
C42 C43 1.325(11) . ?
C45 C46 1.400(7) . ?
C45 C50 1.404(7) . ?
C46 C47 1.396(7) . ?
C47 C48 1.407(8) . ?
C48 C49 1.373(7) . ?
C49 C50 1.411(7) . ?
C50 C51 1.434(6) . ?
C52 C53 1.470(7) . ?
C53 C54 1.402(7) . ?
C53 C58 1.419(7) . ?
C54 C55 1.409(7) . ?
C55 C56 1.375(8) . ?
C56 C57 1.405(8) . ?
C57 C58 1.375(7) . ?
C57 C63 1.529(8) . ?
C59 C60A 1.583(18) . ?
C59 C60B 1.608(19) . ?
C61 C62 1.465(12) . ?
C63 C64 1.499(11) . ?
C64 C65 1.261(11) . ?
N12 C68 1.142(13) . ?
C67 C68 1.452(15) . ?
N13 C70 1.142(11) . ?
C69 C70 1.428(12) . ?
N14 C72 1.121(13) . ?
C71 C72 1.435(13) . ?
N15 C74 1.089(13) . ?
C73 C74 1.398(13) . ?
