#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:03:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/61/4346101.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_4346101
loop_
_publ_author_name
'Brown, Jessie L.'
'Jones, Matthew B.'
'Gaunt, Andrew J.'
'Scott, Brian L.'
'MacBeth, Cora E.'
'Gordon, John C.'
_publ_section_title
;
 Lanthanide(III) di- and tetra-nuclear complexes supported by a chelating
 tripodal tris(amidate) ligand.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4064
_journal_page_last               4075
_journal_paper_doi               10.1021/acs.inorgchem.5b00299
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C81 H113 N11 Nd2 O9'
_chemical_formula_weight         1673.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.910(1)
_cell_angle_beta                 103.228(1)
_cell_angle_gamma                111.062(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2127(14)
_cell_length_b                   16.2838(18)
_cell_length_c                   23.125(3)
_cell_measurement_temperature    120(1)
_cell_volume                     4010.7(8)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 1 (Sheldrick, 2008)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         27527
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0376P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                19559
_reflns_number_total             27527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00299_si_004.cif
_cod_data_source_block           Complex_3
_cod_original_cell_volume        4010.6(8)
_cod_database_code               4346101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.719900(19) 0.161807(13) 0.299538(9) 0.01427(6) Uani 1 1 d . A .
Nd2 Nd 0.758604(19) 0.335328(13) 0.203170(9) 0.01411(6) Uani 1 1 d . A .
N1 N 0.6661(3) -0.0878(2) 0.25384(13) 0.0181(7) Uani 1 1 d . . .
N2 N 0.6215(3) 0.0384(2) 0.19556(13) 0.0181(7) Uani 1 1 d . A .
N3 N 0.6012(3) 0.0223(2) 0.33079(13) 0.0159(7) Uani 1 1 d . A .
N4 N 0.8659(3) 0.0809(2) 0.30344(14) 0.0164(8) Uani 1 1 d . A .
N5 N 0.9953(3) 0.5825(2) 0.24503(13) 0.0176(7) Uani 1 1 d . . .
N6 N 0.8914(3) 0.4572(2) 0.30726(13) 0.0158(7) Uani 1 1 d . A .
N7 N 0.7515(3) 0.4781(2) 0.17467(13) 0.0169(7) Uani 1 1 d . A .
N8 N 0.9728(3) 0.4089(2) 0.19186(14) 0.0158(7) Uani 1 1 d . A .
N10 N 0.4718(4) 0.2911(3) 0.02254(17) 0.0481(12) Uani 1 1 d . . .
N11 N 0.6660(4) 0.2293(3) 0.48716(16) 0.0468(12) Uani 1 1 d D . .
O1 O 0.7421(2) 0.17660(17) 0.19482(10) 0.0171(6) Uani 1 1 d . A .
O2 O 0.5017(2) 0.10162(18) 0.29670(12) 0.0252(7) Uani 1 1 d . A .
O3 O 0.8863(2) 0.17728(17) 0.38864(11) 0.0202(6) Uani 1 1 d . A .
O4 O 0.8671(2) 0.31605(16) 0.30338(10) 0.0161(6) Uani 1 1 d . A .
O5 O 0.6175(2) 0.40566(18) 0.21774(12) 0.0227(6) Uani 1 1 d . A .
O6 O 0.8173(2) 0.31478(17) 0.10972(11) 0.0211(6) Uani 1 1 d . A .
O7 O 0.6055(2) 0.2500(2) 0.25350(12) 0.0247(6) Uani 1 1 d D . .
O8 O 0.5616(3) 0.2651(2) 0.10988(12) 0.0312(7) Uani 1 1 d U . .
O9 O 0.6966(3) 0.2453(2) 0.39570(12) 0.0326(8) Uani 1 1 d DU . .
C1 C 0.5521(4) -0.1155(3) 0.20631(17) 0.0190(9) Uani 1 1 d . . .
C2 C 0.4597(4) -0.2026(3) 0.19082(18) 0.0253(10) Uani 1 1 d . . .
H2 H 0.4715 -0.2437 0.2122 0.030 Uiso 1 1 calc R . .
C3 C 0.3505(4) -0.2296(3) 0.14427(19) 0.0301(11) Uani 1 1 d . . .
H3 H 0.2888 -0.2885 0.1343 0.036 Uiso 1 1 calc R . .
C4 C 0.3331(4) -0.1687(3) 0.1125(2) 0.0350(12) Uani 1 1 d . . .
H4 H 0.2600 -0.1867 0.0805 0.042 Uiso 1 1 calc R . .
C5 C 0.4244(4) -0.0809(3) 0.12823(18) 0.0298(11) Uani 1 1 d . . .
H5 H 0.4109 -0.0398 0.1072 0.036 Uiso 1 1 calc R . .
C6 C 0.5349(4) -0.0528(3) 0.17425(16) 0.0198(9) Uani 1 1 d . . .
C7 C 0.6834(4) 0.0891(3) 0.16558(16) 0.0187(9) Uani 1 1 d . . .
C8 C 0.7046(4) 0.0598(3) 0.10400(16) 0.0209(9) Uani 1 1 d . A .
C9 C 0.8439(4) 0.1058(3) 0.11501(18) 0.0294(10) Uani 1 1 d . . .
H9A H 0.8736 0.1707 0.1327 0.044 Uiso 1 1 calc R A .
H9B H 0.8601 0.0945 0.0764 0.044 Uiso 1 1 calc R . .
H9C H 0.8855 0.0812 0.1429 0.044 Uiso 1 1 calc R . .
C10 C 0.6391(4) 0.0966(3) 0.05650(17) 0.0266(10) Uani 1 1 d . . .
H10A H 0.5526 0.0731 0.0523 0.040 Uiso 1 1 calc R A .
H10B H 0.6493 0.0773 0.0172 0.040 Uiso 1 1 calc R . .
H10C H 0.6746 0.1623 0.0704 0.040 Uiso 1 1 calc R . .
C11 C 0.6598(4) -0.0439(3) 0.07744(18) 0.0317(11) Uani 1 1 d . . .
H11A H 0.6942 -0.0682 0.1083 0.048 Uiso 1 1 calc R A .
H11B H 0.6859 -0.0556 0.0420 0.048 Uiso 1 1 calc R . .
H11C H 0.5711 -0.0728 0.0654 0.048 Uiso 1 1 calc R . .
C12 C 0.6263(3) -0.0472(3) 0.35098(16) 0.0177(9) Uani 1 1 d . . .
C13 C 0.6652(3) -0.1014(3) 0.31279(16) 0.0177(9) Uani 1 1 d . . .
C14 C 0.7032(4) -0.1647(3) 0.33404(17) 0.0234(9) Uani 1 1 d . . .
H14 H 0.7283 -0.2004 0.3088 0.028 Uiso 1 1 calc R . .
C15 C 0.7040(4) -0.1754(3) 0.39214(18) 0.0256(10) Uani 1 1 d . . .
H15 H 0.7289 -0.2183 0.4058 0.031 Uiso 1 1 calc R . .
C16 C 0.6678(4) -0.1221(3) 0.42965(18) 0.0241(10) Uani 1 1 d . . .
H16 H 0.6683 -0.1291 0.4688 0.029 Uiso 1 1 calc R . .
C17 C 0.6307(3) -0.0581(3) 0.40958(16) 0.0196(9) Uani 1 1 d . . .
H17 H 0.6082 -0.0218 0.4359 0.023 Uiso 1 1 calc R . .
C18 C 0.4978(4) 0.0316(3) 0.31621(18) 0.0223(9) Uani 1 1 d . . .
C19 C 0.3707(4) -0.0285(3) 0.3205(2) 0.0304(11) Uani 1 1 d . A .
C20 C 0.2707(4) -0.0271(4) 0.2683(3) 0.075(2) Uani 1 1 d . . .
H20A H 0.2810 0.0350 0.2716 0.112 Uiso 1 1 calc R A .
H20B H 0.1909 -0.0624 0.2710 0.112 Uiso 1 1 calc R . .
H20C H 0.2770 -0.0529 0.2293 0.112 Uiso 1 1 calc R . .
C21 C 0.3467(4) -0.1274(3) 0.31659(19) 0.0282(10) Uani 1 1 d . . .
H21A H 0.3598 -0.1543 0.2799 0.042 Uiso 1 1 calc R A .
H21B H 0.2629 -0.1607 0.3151 0.042 Uiso 1 1 calc R . .
H21C H 0.4022 -0.1301 0.3523 0.042 Uiso 1 1 calc R . .
C22 C 0.3650(5) 0.0181(3) 0.3828(3) 0.0587(17) Uani 1 1 d . . .
H22A H 0.4300 0.0194 0.4159 0.088 Uiso 1 1 calc R A .
H22B H 0.2864 -0.0156 0.3875 0.088 Uiso 1 1 calc R . .
H22C H 0.3749 0.0797 0.3840 0.088 Uiso 1 1 calc R . .
C23 C 0.7748(4) -0.0729(3) 0.23665(16) 0.0186(9) Uani 1 1 d . . .
C24 C 0.7796(4) -0.1397(3) 0.19262(17) 0.0242(10) Uani 1 1 d . . .
H24 H 0.7116 -0.1960 0.1750 0.029 Uiso 1 1 calc R . .
C25 C 0.8843(4) -0.1239(3) 0.17441(18) 0.0306(11) Uani 1 1 d . . .
H25 H 0.8872 -0.1695 0.1453 0.037 Uiso 1 1 calc R . .
C26 C 0.9839(4) -0.0396(3) 0.20007(18) 0.0296(11) Uani 1 1 d . . .
H26 H 1.0540 -0.0282 0.1877 0.036 Uiso 1 1 calc R . .
C27 C 0.9805(4) 0.0270(3) 0.24348(17) 0.0251(10) Uani 1 1 d . . .
H27 H 1.0484 0.0835 0.2600 0.030 Uiso 1 1 calc R . .
C28 C 0.8776(4) 0.0123(3) 0.26368(16) 0.0173(9) Uani 1 1 d . . .
C29 C 0.9171(4) 0.1159(3) 0.36270(18) 0.0181(9) Uani 1 1 d . . .
C30 C 1.0136(4) 0.0954(3) 0.40800(18) 0.0224(9) Uani 1 1 d . A .
C31 C 0.9818(4) 0.0967(3) 0.46815(17) 0.0309(11) Uani 1 1 d . . .
H31A H 0.9054 0.0451 0.4610 0.046 Uiso 1 1 calc R A .
H31B H 0.9733 0.1524 0.4824 0.046 Uiso 1 1 calc R . .
H31C H 1.0467 0.0934 0.4989 0.046 Uiso 1 1 calc R . .
C32 C 1.1383(4) 0.1760(3) 0.4220(2) 0.0466(14) Uani 1 1 d . . .
H32A H 1.1325 0.2323 0.4377 0.070 Uiso 1 1 calc R A .
H32B H 1.1602 0.1769 0.3847 0.070 Uiso 1 1 calc R . .
H32C H 1.2004 0.1693 0.4523 0.070 Uiso 1 1 calc R . .
C33 C 1.0217(4) 0.0055(3) 0.38493(18) 0.0306(11) Uani 1 1 d . . .
H33A H 1.0761 -0.0041 0.4176 0.046 Uiso 1 1 calc R A .
H33B H 1.0532 0.0074 0.3505 0.046 Uiso 1 1 calc R . .
H33C H 0.9408 -0.0439 0.3720 0.046 Uiso 1 1 calc R . .
C34 C 0.9635(4) 0.6125(3) 0.29756(16) 0.0176(9) Uani 1 1 d . . .
C35 C 0.9752(4) 0.7019(3) 0.31658(17) 0.0211(9) Uani 1 1 d . . .
H35 H 1.0002 0.7418 0.2931 0.025 Uiso 1 1 calc R . .
C36 C 0.9509(4) 0.7328(3) 0.36912(18) 0.0280(10) Uani 1 1 d . . .
H36 H 0.9604 0.7930 0.3815 0.034 Uiso 1 1 calc R . .
C37 C 0.9114(4) 0.6722(3) 0.40387(18) 0.0283(10) Uani 1 1 d . . .
H37 H 0.8962 0.6922 0.4401 0.034 Uiso 1 1 calc R . .
C38 C 0.8952(4) 0.5828(3) 0.38390(17) 0.0225(9) Uani 1 1 d . . .
H38 H 0.8658 0.5423 0.4063 0.027 Uiso 1 1 calc R . .
C39 C 0.9213(3) 0.5511(2) 0.33136(16) 0.0167(9) Uani 1 1 d . . .
C40 C 0.9276(4) 0.4034(3) 0.33255(16) 0.0163(9) Uani 1 1 d . . .
C41 C 1.0387(4) 0.4271(3) 0.38948(16) 0.0196(9) Uani 1 1 d . A .
C42 C 1.1106(4) 0.3720(3) 0.37129(18) 0.0286(10) Uani 1 1 d . . .
H42A H 1.1817 0.3860 0.4059 0.043 Uiso 1 1 calc R A .
H42B H 1.1369 0.3879 0.3371 0.043 Uiso 1 1 calc R . .
H42C H 1.0582 0.3077 0.3595 0.043 Uiso 1 1 calc R . .
C43 C 0.9913(4) 0.3980(3) 0.44225(16) 0.0249(10) Uani 1 1 d . . .
H43A H 0.9417 0.3331 0.4294 0.037 Uiso 1 1 calc R A .
H43B H 0.9423 0.4297 0.4521 0.037 Uiso 1 1 calc R . .
H43C H 1.0604 0.4130 0.4781 0.037 Uiso 1 1 calc R . .
C44 C 1.1295(4) 0.5287(3) 0.41303(18) 0.0292(11) Uani 1 1 d . . .
H44A H 1.0897 0.5645 0.4289 0.044 Uiso 1 1 calc R A .
H44B H 1.1547 0.5486 0.3796 0.044 Uiso 1 1 calc R . .
H44C H 1.2007 0.5365 0.4453 0.044 Uiso 1 1 calc R . .
C45 C 0.9483(4) 0.5985(3) 0.18813(16) 0.0163(9) Uani 1 1 d . . .
C46 C 1.0242(4) 0.6630(3) 0.16552(18) 0.0236(10) Uani 1 1 d . . .
H46 H 1.1069 0.6977 0.1888 0.028 Uiso 1 1 calc R . .
C47 C 0.9783(4) 0.6759(3) 0.10917(17) 0.0238(10) Uani 1 1 d . . .
H47 H 1.0295 0.7199 0.0949 0.029 Uiso 1 1 calc R . .
C48 C 0.8577(4) 0.6240(3) 0.07441(18) 0.0263(10) Uani 1 1 d . . .
H48 H 0.8267 0.6322 0.0362 0.032 Uiso 1 1 calc R . .
C49 C 0.7814(4) 0.5593(3) 0.09586(17) 0.0206(9) Uani 1 1 d . . .
H49 H 0.7000 0.5231 0.0711 0.025 Uiso 1 1 calc R . .
C50 C 0.8230(4) 0.5470(3) 0.15326(16) 0.0163(9) Uani 1 1 d . . .
C51 C 0.6635(4) 0.4758(3) 0.19855(17) 0.0193(9) Uani 1 1 d . . .
C52 C 0.6041(4) 0.5440(3) 0.20657(18) 0.0218(9) Uani 1 1 d . A .
C53 C 0.6122(4) 0.5687(3) 0.27512(18) 0.0273(10) Uani 1 1 d . . .
H53A H 0.6974 0.5997 0.3003 0.041 Uiso 1 1 calc R A .
H53B H 0.5733 0.5137 0.2862 0.041 Uiso 1 1 calc R . .
H53C H 0.5709 0.6080 0.2817 0.041 Uiso 1 1 calc R . .
C54 C 0.6633(4) 0.6336(3) 0.19116(19) 0.0306(11) Uani 1 1 d . . .
H54A H 0.7502 0.6624 0.2136 0.046 Uiso 1 1 calc R A .
H54B H 0.6254 0.6736 0.2026 0.046 Uiso 1 1 calc R . .
H54C H 0.6516 0.6213 0.1475 0.046 Uiso 1 1 calc R . .
C55 C 0.4694(4) 0.4936(3) 0.1658(2) 0.0371(12) Uani 1 1 d . . .
H55A H 0.4271 0.5325 0.1714 0.056 Uiso 1 1 calc R A .
H55B H 0.4305 0.4388 0.1771 0.056 Uiso 1 1 calc R . .
H55C H 0.4657 0.4778 0.1232 0.056 Uiso 1 1 calc R . .
C56 C 1.1025(4) 0.5632(3) 0.25583(16) 0.0175(9) Uani 1 1 d . . .
C57 C 1.2174(4) 0.6294(3) 0.29466(17) 0.0249(10) Uani 1 1 d . . .
H57 H 1.2253 0.6878 0.3126 0.030 Uiso 1 1 calc R . .
C58 C 1.3193(4) 0.6095(3) 0.30685(19) 0.0315(11) Uani 1 1 d . . .
H58 H 1.3962 0.6545 0.3319 0.038 Uiso 1 1 calc R . .
C59 C 1.3062(4) 0.5224(3) 0.28150(19) 0.0307(11) Uani 1 1 d . . .
H59 H 1.3740 0.5078 0.2904 0.037 Uiso 1 1 calc R . .
C60 C 1.1921(4) 0.4561(3) 0.24262(17) 0.0242(10) Uani 1 1 d . . .
H60 H 1.1843 0.3972 0.2263 0.029 Uiso 1 1 calc R . .
C61 C 1.0898(4) 0.4758(3) 0.22757(16) 0.0179(9) Uani 1 1 d . . .
C62 C 0.9304(4) 0.3738(3) 0.13199(18) 0.0201(9) Uani 1 1 d . . .
C63 C 0.9975(4) 0.3911(3) 0.08302(17) 0.0239(10) Uani 1 1 d . A .
C64 C 0.9065(4) 0.3933(3) 0.02596(17) 0.0339(12) Uani 1 1 d . . .
H64A H 0.8338 0.3365 0.0109 0.051 Uiso 1 1 calc R A .
H64B H 0.9448 0.4017 -0.0058 0.051 Uiso 1 1 calc R . .
H64C H 0.8838 0.4431 0.0370 0.051 Uiso 1 1 calc R . .
C65 C 1.1150(4) 0.4799(3) 0.10338(18) 0.0327(11) Uani 1 1 d . . .
H65A H 1.1438 0.4885 0.0687 0.049 Uiso 1 1 calc R A .
H65B H 1.1776 0.4763 0.1353 0.049 Uiso 1 1 calc R . .
H65C H 1.0972 0.5307 0.1190 0.049 Uiso 1 1 calc R . .
C66 C 1.0263(5) 0.3074(3) 0.0655(2) 0.0495(15) Uani 1 1 d . . .
H66A H 0.9514 0.2524 0.0524 0.074 Uiso 1 1 calc R A .
H66B H 1.0840 0.3057 0.1009 0.074 Uiso 1 1 calc R . .
H66C H 1.0615 0.3117 0.0325 0.074 Uiso 1 1 calc R . .
C70 C 0.5655(5) 0.2909(3) 0.0628(2) 0.0428(13) Uani 1 1 d U A .
H70 H 0.6413 0.3117 0.0556 0.051 Uiso 1 1 calc R . .
C71 C 0.3524(6) 0.2624(4) 0.0290(3) 0.091(3) Uani 1 1 d . . .
H71A H 0.3549 0.2471 0.0674 0.137 Uiso 1 1 calc R . .
H71B H 0.2956 0.2097 -0.0047 0.137 Uiso 1 1 calc R . .
H71C H 0.3258 0.3112 0.0287 0.137 Uiso 1 1 calc R . .
C72 C 0.4854(7) 0.3168(5) -0.0339(2) 0.102(3) Uani 1 1 d . . .
H72A H 0.5716 0.3450 -0.0299 0.153 Uiso 1 1 calc R . .
H72B H 0.4490 0.3593 -0.0401 0.153 Uiso 1 1 calc R . .
H72C H 0.4444 0.2631 -0.0686 0.153 Uiso 1 1 calc R . .
C73 C 0.7160(5) 0.2188(4) 0.4439(2) 0.0515(15) Uani 1 1 d DU A .
H73 H 0.7695 0.1900 0.4487 0.062 Uiso 1 1 calc R . .
C74 C 0.6964(7) 0.2000(5) 0.5424(2) 0.106(3) Uani 1 1 d D . .
H74A H 0.7541 0.1732 0.5399 0.158 Uiso 1 1 calc R . .
H74B H 0.6225 0.1556 0.5455 0.158 Uiso 1 1 calc R . .
H74C H 0.7328 0.2521 0.5783 0.158 Uiso 1 1 calc R . .
C75 C 0.5788(6) 0.2707(5) 0.4837(3) 0.107(3) Uani 1 1 d D . .
H75A H 0.6121 0.3252 0.5175 0.160 Uiso 1 1 calc R . .
H75B H 0.5024 0.2282 0.4859 0.160 Uiso 1 1 calc R . .
H75C H 0.5640 0.2862 0.4453 0.160 Uiso 1 1 calc R . .
N9 N 0.4317(9) 0.2630(9) 0.2668(6) 0.035(3) Uani 0.408(10) 1 d PDU A 1
C67 C 0.4888(8) 0.2270(9) 0.2300(5) 0.040(4) Uani 0.408(10) 1 d PDU A 1
C68 C 0.2946(10) 0.2286(13) 0.2307(8) 0.068(5) Uani 0.408(10) 1 d PDU A 1
C69 C 0.5051(19) 0.3159(13) 0.3256(7) 0.108(7) Uani 0.408(10) 1 d PDU A 1
N9' N 0.4072(9) 0.2326(7) 0.2404(5) 0.058(3) Uani 0.592(10) 1 d PDU A 2
C67' C 0.5301(7) 0.2728(6) 0.2763(4) 0.041(3) Uani 0.592(10) 1 d PDU A 2
C68' C 0.3421(11) 0.2744(9) 0.2838(6) 0.088(4) Uani 0.592(10) 1 d PDU A 2
C69' C 0.3636(13) 0.1661(10) 0.1852(5) 0.110(5) Uani 0.592(10) 1 d PDU A 2
C76 C 0.1171(10) 0.9491(7) 0.0643(5) 0.134(3) Uiso 1 1 d D . .
C77 C 0.0019(12) 0.9281(8) 0.0279(5) 0.177(5) Uiso 1 1 d D . .
C78 C -0.1039(17) 0.9276(14) -0.0308(8) 0.118(7) Uiso 0.50 1 d PD . .
C79 C -0.0424(17) 0.9697(12) -0.0079(10) 0.102(6) Uiso 0.50 1 d P . .
C80 C 0.190(3) 1.041(2) 0.0897(14) 0.272(15) Uiso 0.50 1 d P . .
C81 C 0.6026(10) 0.5905(7) 0.4472(4) 0.144(4) Uiso 1 1 d . . .
C82 C 0.5819(15) 0.5043(12) 0.4384(7) 0.102(5) Uiso 0.50 1 d P . .
C83 C 0.527(2) 0.5335(13) 0.4918(11) 0.134(7) Uiso 0.50 1 d P . .
C84 C 0.4571(13) 0.4406(10) 0.4600(7) 0.083(4) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O3 Nd1 O2 122.07(9) . .
O3 Nd1 O4 83.48(8) . .
O2 Nd1 O4 132.01(9) . .
O3 Nd1 O9 72.10(9) . .
O2 Nd1 O9 69.12(9) . .
O4 Nd1 O9 84.63(9) . .
O3 Nd1 O7 142.23(9) . .
O2 Nd1 O7 67.10(9) . .
O4 Nd1 O7 69.16(8) . .
O9 Nd1 O7 79.64(9) . .
O3 Nd1 O1 125.00(8) . .
O2 Nd1 O1 112.05(8) . .
O4 Nd1 O1 66.51(8) . .
O9 Nd1 O1 142.01(9) . .
O7 Nd1 O1 67.55(8) . .
O3 Nd1 N3 81.82(9) . .
O2 Nd1 N3 51.89(9) . .
O4 Nd1 N3 162.59(8) . .
O9 Nd1 N3 82.02(10) . .
O7 Nd1 N3 118.89(9) . .
O1 Nd1 N3 130.22(8) . .
O3 Nd1 N2 127.71(9) . .
O2 Nd1 N2 80.24(10) . .
O4 Nd1 N2 117.76(9) . .
O9 Nd1 N2 149.36(10) . .
O7 Nd1 N2 88.88(9) . .
O1 Nd1 N2 51.35(9) . .
N3 Nd1 N2 78.89(10) . .
O3 Nd1 N4 52.03(9) . .
O2 Nd1 N4 129.41(9) . .
O4 Nd1 N4 98.55(9) . .
O9 Nd1 N4 122.88(10) . .
O7 Nd1 N4 154.27(9) . .
O1 Nd1 N4 86.91(9) . .
N3 Nd1 N4 79.60(10) . .
N2 Nd1 N4 76.79(10) . .
O3 Nd1 C29 25.93(9) . .
O2 Nd1 C29 128.42(10) . .
O4 Nd1 C29 92.99(9) . .
O9 Nd1 C29 96.94(10) . .
O7 Nd1 C29 162.01(10) . .
O1 Nd1 C29 108.26(10) . .
N3 Nd1 C29 77.65(10) . .
N2 Nd1 C29 102.06(10) . .
N4 Nd1 C29 26.25(9) . .
O3 Nd1 C18 103.06(10) . .
O2 Nd1 C18 25.69(10) . .
O4 Nd1 C18 154.70(10) . .
O9 Nd1 C18 74.53(10) . .
O7 Nd1 C18 92.70(10) . .
O1 Nd1 C18 123.94(9) . .
N3 Nd1 C18 26.21(10) . .
N2 Nd1 C18 77.79(10) . .
N4 Nd1 C18 104.72(11) . .
C29 Nd1 C18 103.47(11) . .
O3 Nd1 C7 127.82(10) . .
O2 Nd1 C7 99.15(10) . .
O4 Nd1 C7 91.88(9) . .
O9 Nd1 C7 159.35(10) . .
O7 Nd1 C7 80.10(10) . .
O1 Nd1 C7 25.82(9) . .
N3 Nd1 C7 104.50(10) . .
N2 Nd1 C7 25.93(10) . .
N4 Nd1 C7 77.76(10) . .
C29 Nd1 C7 103.57(11) . .
C18 Nd1 C7 102.53(11) . .
O6 Nd2 O5 123.89(9) . .
O6 Nd2 O1 82.99(8) . .
O5 Nd2 O1 132.10(9) . .
O6 Nd2 O4 123.83(9) . .
O5 Nd2 O4 111.24(8) . .
O1 Nd2 O4 66.64(8) . .
O6 Nd2 O7 141.17(9) . .
O5 Nd2 O7 67.35(9) . .
O1 Nd2 O7 68.24(8) . .
O4 Nd2 O7 68.42(8) . .
O6 Nd2 N7 81.97(9) . .
O5 Nd2 N7 52.21(9) . .
O1 Nd2 N7 161.86(8) . .
O4 Nd2 N7 130.84(8) . .
O7 Nd2 N7 119.56(9) . .
O6 Nd2 N8 52.17(9) . .
O5 Nd2 N8 128.55(9) . .
O1 Nd2 N8 99.35(9) . .
O4 Nd2 N8 86.37(9) . .
O7 Nd2 N8 154.56(9) . .
N7 Nd2 N8 79.23(10) . .
O6 Nd2 O8 71.86(9) . .
O5 Nd2 O8 69.18(9) . .
O1 Nd2 O8 86.98(9) . .
O4 Nd2 O8 144.94(9) . .
O7 Nd2 O8 80.82(9) . .
N7 Nd2 O8 78.73(9) . .
N8 Nd2 O8 121.86(9) . .
O6 Nd2 N6 126.62(9) . .
O5 Nd2 N6 80.04(9) . .
O1 Nd2 N6 117.43(9) . .
O4 Nd2 N6 50.93(9) . .
O7 Nd2 N6 90.59(9) . .
N7 Nd2 N6 79.93(9) . .
N8 Nd2 N6 75.21(9) . .
O8 Nd2 N6 149.04(10) . .
O6 Nd2 C62 25.83(9) . .
O5 Nd2 C62 128.77(10) . .
O1 Nd2 C62 93.36(10) . .
O4 Nd2 C62 107.77(10) . .
O7 Nd2 C62 161.38(10) . .
N7 Nd2 C62 77.24(10) . .
N8 Nd2 C62 26.53(9) . .
O8 Nd2 C62 95.94(10) . .
N6 Nd2 C62 100.91(10) . .
O6 Nd2 C51 104.72(10) . .
O5 Nd2 C51 25.74(9) . .
O1 Nd2 C51 155.21(10) . .
O4 Nd2 C51 122.82(9) . .
O7 Nd2 C51 93.03(10) . .
N7 Nd2 C51 26.57(10) . .
N8 Nd2 C51 103.95(11) . .
O8 Nd2 C51 73.63(10) . .
N6 Nd2 C51 77.23(10) . .
C62 Nd2 C51 103.70(11) . .
O6 Nd2 C40 126.28(10) . .
O5 Nd2 C40 98.53(10) . .
O1 Nd2 C40 92.04(9) . .
O4 Nd2 C40 25.93(9) . .
O7 Nd2 C40 81.76(9) . .
N7 Nd2 C40 105.04(10) . .
N8 Nd2 C40 76.43(10) . .
O8 Nd2 C40 161.60(10) . .
N6 Nd2 C40 25.43(10) . .
C62 Nd2 C40 102.46(11) . .
C51 Nd2 C40 101.48(10) . .
C13 N1 C23 119.4(3) . .
C13 N1 C1 119.6(3) . .
C23 N1 C1 118.4(3) . .
C7 N2 C6 129.1(3) . .
C7 N2 Nd1 95.6(2) . .
C6 N2 Nd1 135.2(2) . .
C18 N3 C12 129.8(3) . .
C18 N3 Nd1 94.1(2) . .
C12 N3 Nd1 135.8(2) . .
C29 N4 C28 129.5(3) . .
C29 N4 Nd1 92.5(2) . .
C28 N4 Nd1 136.9(2) . .
C45 N5 C34 120.2(3) . .
C45 N5 C56 119.7(3) . .
C34 N5 C56 117.3(3) . .
C40 N6 C39 129.7(3) . .
C40 N6 Nd2 95.0(2) . .
C39 N6 Nd2 135.3(2) . .
C51 N7 C50 129.1(3) . .
C51 N7 Nd2 92.8(2) . .
C50 N7 Nd2 137.2(2) . .
C62 N8 C61 128.0(3) . .
C62 N8 Nd2 92.4(2) . .
C61 N8 Nd2 138.4(2) . .
C70 N10 C71 122.6(5) . .
C70 N10 C72 120.3(6) . .
C71 N10 C72 117.0(5) . .
C73 N11 C75 122.6(5) . .
C73 N11 C74 121.2(6) . .
C75 N11 C74 116.2(5) . .
C7 O1 Nd2 148.5(2) . .
C7 O1 Nd1 96.5(2) . .
Nd2 O1 Nd1 100.11(8) . .
C18 O2 Nd1 98.0(2) . .
C29 O3 Nd1 98.3(2) . .
C40 O4 Nd1 148.6(2) . .
C40 O4 Nd2 96.5(2) . .
Nd1 O4 Nd2 100.77(8) . .
C51 O5 Nd2 98.7(2) . .
C62 O6 Nd2 98.5(2) . .
C67 O7 C67' 49.6(5) . .
C67 O7 Nd1 130.5(6) . .
C67' O7 Nd1 123.4(4) . .
C67 O7 Nd2 120.9(6) . .
C67' O7 Nd2 130.6(5) . .
Nd1 O7 Nd2 98.72(8) . .
C70 O8 Nd2 118.3(3) . .
C73 O9 Nd1 118.3(3) . .
C2 C1 C6 119.8(4) . .
C2 C1 N1 121.2(4) . .
C6 C1 N1 118.9(3) . .
C3 C2 C1 121.1(4) . .
C2 C3 C4 119.5(4) . .
C3 C4 C5 119.9(4) . .
C6 C5 C4 121.6(4) . .
C5 C6 N2 122.0(4) . .
C5 C6 C1 118.2(4) . .
N2 C6 C1 119.2(3) . .
O1 C7 N2 114.8(3) . .
O1 C7 C8 115.6(4) . .
N2 C7 C8 129.4(3) . .
O1 C7 Nd1 57.63(18) . .
N2 C7 Nd1 58.45(19) . .
C8 C7 Nd1 163.6(3) . .
C9 C8 C7 107.0(3) . .
C9 C8 C11 108.6(4) . .
C7 C8 C11 115.0(3) . .
C9 C8 C10 108.6(3) . .
C7 C8 C10 108.3(3) . .
C11 C8 C10 109.1(3) . .
C17 C12 N3 123.4(4) . .
C17 C12 C13 118.1(4) . .
N3 C12 C13 118.0(3) . .
C14 C13 C12 119.7(3) . .
C14 C13 N1 121.9(3) . .
C12 C13 N1 118.4(3) . .
C15 C14 C13 120.9(4) . .
C16 C15 C14 119.6(4) . .
C15 C16 C17 120.5(4) . .
C16 C17 C12 121.3(4) . .
O2 C18 N3 115.9(3) . .
O2 C18 C19 114.9(4) . .
N3 C18 C19 129.2(4) . .
O2 C18 Nd1 56.26(19) . .
N3 C18 Nd1 59.7(2) . .
C19 C18 Nd1 171.2(3) . .
C21 C19 C20 108.2(4) . .
C21 C19 C22 109.7(4) . .
C20 C19 C22 109.2(5) . .
C21 C19 C18 115.5(4) . .
C20 C19 C18 108.2(4) . .
C22 C19 C18 105.9(3) . .
C24 C23 C28 119.8(4) . .
C24 C23 N1 121.1(3) . .
C28 C23 N1 119.1(3) . .
C23 C24 C25 121.0(4) . .
C26 C25 C24 119.1(4) . .
C27 C26 C25 120.6(4) . .
C26 C27 C28 121.5(4) . .
N4 C28 C27 123.2(4) . .
N4 C28 C23 118.4(4) . .
C27 C28 C23 118.0(4) . .
O3 C29 N4 116.5(3) . .
O3 C29 C30 114.4(3) . .
N4 C29 C30 129.0(4) . .
O3 C29 Nd1 55.8(2) . .
N4 C29 Nd1 61.2(2) . .
C30 C29 Nd1 168.4(3) . .
C33 C30 C31 108.7(3) . .
C33 C30 C32 110.4(4) . .
C31 C30 C32 107.8(4) . .
C33 C30 C29 115.8(3) . .
C31 C30 C29 107.9(3) . .
C32 C30 C29 105.9(3) . .
C35 C34 C39 119.5(3) . .
C35 C34 N5 121.4(3) . .
C39 C34 N5 119.1(3) . .
C36 C35 C34 121.6(4) . .
C35 C36 C37 119.0(4) . .
C38 C37 C36 119.5(4) . .
C37 C38 C39 122.0(4) . .
C38 C39 C34 118.2(3) . .
C38 C39 N6 121.6(3) . .
C34 C39 N6 119.6(3) . .
N6 C40 O4 115.7(3) . .
N6 C40 C41 129.2(3) . .
O4 C40 C41 114.9(4) . .
N6 C40 Nd2 59.60(19) . .
O4 C40 Nd2 57.56(18) . .
C41 C40 Nd2 162.2(3) . .
C44 C41 C40 114.8(3) . .
C44 C41 C42 107.4(3) . .
C40 C41 C42 107.4(3) . .
C44 C41 C43 109.0(3) . .
C40 C41 C43 109.0(3) . .
C42 C41 C43 109.2(3) . .
C46 C45 C50 119.4(4) . .
C46 C45 N5 121.4(4) . .
C50 C45 N5 119.2(3) . .
C47 C46 C45 120.9(4) . .
C48 C47 C46 119.7(4) . .
C47 C48 C49 120.1(4) . .
C48 C49 C50 121.7(4) . .
C49 C50 N7 123.3(4) . .
C49 C50 C45 118.0(4) . .
N7 C50 C45 118.2(3) . .
O5 C51 N7 115.9(4) . .
O5 C51 C52 114.0(3) . .
N7 C51 C52 130.0(4) . .
O5 C51 Nd2 55.61(19) . .
N7 C51 Nd2 60.6(2) . .
C52 C51 Nd2 168.6(3) . .
C54 C52 C55 109.3(3) . .
C54 C52 C51 116.7(3) . .
C55 C52 C51 106.6(3) . .
C54 C52 C53 107.2(3) . .
C55 C52 C53 110.3(4) . .
C51 C52 C53 106.6(3) . .
C57 C56 C61 120.1(4) . .
C57 C56 N5 121.0(3) . .
C61 C56 N5 118.8(3) . .
C58 C57 C56 120.9(4) . .
C57 C58 C59 119.2(4) . .
C58 C59 C60 120.3(4) . .
C61 C60 C59 121.4(4) . .
C60 C61 N8 122.4(4) . .
C60 C61 C56 117.9(4) . .
N8 C61 C56 119.2(4) . .
O6 C62 N8 116.1(3) . .
O6 C62 C63 114.4(3) . .
N8 C62 C63 129.5(4) . .
O6 C62 Nd2 55.71(19) . .
N8 C62 Nd2 61.0(2) . .
C63 C62 Nd2 167.9(3) . .
C65 C63 C64 108.1(3) . .
C65 C63 C66 110.7(4) . .
C64 C63 C66 108.8(4) . .
C65 C63 C62 115.5(3) . .
C64 C63 C62 107.8(4) . .
C66 C63 C62 105.8(3) . .
O8 C70 N10 125.1(5) . .
O9 C73 N11 124.3(6) . .
C69 N9 C67 116.2(11) . .
C69 N9 C68 134.6(13) . .
C67 N9 C68 109.2(11) . .
O7 C67 N9 117.0(10) . .
C69' N9' C67' 122.6(10) . .
C69' N9' C68' 134.1(11) . .
C67' N9' C68' 102.9(10) . .
O7 C67' N9' 116.8(8) . .
C77 C76 C80 115.0(19) . .
C79 C77 C76 132.4(15) . .
C79 C77 C78 28.6(9) . .
C76 C77 C78 156.7(14) . .
C79 C77 C79 38.1(14) . 2_575
C76 C77 C79 94.6(10) . 2_575
C78 C77 C79 66.1(14) . 2_575
C79 C78 C77 51.1(19) . .
C79 C78 C79 11(3) . 2_575
C77 C78 C79 59.3(11) . 2_575
C79 C78 C80 113(3) . 2_575
C77 C78 C80 165(2) . 2_575
C79 C78 C80 105.3(15) 2_575 2_575
C78 C79 C79 160(5) . 2_575
C78 C79 C77 100(2) . .
C79 C79 C77 93(3) 2_575 .
C78 C79 C77 117(3) . 2_575
C79 C79 C77 48.5(18) 2_575 2_575
C77 C79 C77 141.9(14) . 2_575
C78 C79 C78 169(3) . 2_575
C79 C79 C78 8(2) 2_575 2_575
C77 C79 C78 87.5(12) . 2_575
C77 C79 C78 54.6(6) 2_575 2_575
C76 C80 C78 93(2) . 2_575
C82 C81 C83 63.1(11) . .
C81 C82 C83 70.9(11) . .
C81 C82 C84 113.9(13) . .
C83 C82 C84 49.1(9) . .
C84 C83 C83 75(2) 2_666 2_666
C84 C83 C84 122.2(19) 2_666 .
C83 C83 C84 47.4(14) 2_666 .
C84 C83 C82 147(2) 2_666 .
C83 C83 C82 110(3) 2_666 .
C84 C83 C82 70.2(15) . .
C84 C83 C81 126(2) 2_666 .
C83 C83 C81 156(3) 2_666 .
C84 C83 C81 110.5(19) . .
C82 C83 C81 46.0(9) . .
C83 C84 C83 57.8(19) 2_666 .
C83 C84 C82 110.5(18) 2_666 .
C83 C84 C82 60.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.444(3) .
Nd1 O2 2.467(3) .
Nd1 O4 2.481(2) .
Nd1 O9 2.530(3) .
Nd1 O7 2.538(3) .
Nd1 O1 2.540(2) .
Nd1 N3 2.542(3) .
Nd1 N2 2.558(3) .
Nd1 N4 2.566(3) .
Nd1 C29 2.925(4) .
Nd1 C18 2.937(4) .
Nd1 C7 2.987(4) .
Nd2 O6 2.435(2) .
Nd2 O5 2.438(3) .
Nd2 O1 2.489(3) .
Nd2 O4 2.524(2) .
Nd2 O7 2.543(3) .
Nd2 N7 2.549(3) .
Nd2 N8 2.552(3) .
Nd2 O8 2.559(3) .
Nd2 N6 2.572(3) .
Nd2 C62 2.915(4) .
Nd2 C51 2.921(4) .
Nd2 C40 2.971(4) .
N1 C13 1.420(5) .
N1 C23 1.423(5) .
N1 C1 1.424(5) .
N2 C7 1.312(5) .
N2 C6 1.395(5) .
N3 C18 1.301(5) .
N3 C12 1.400(5) .
N4 C29 1.295(4) .
N4 C28 1.390(5) .
N5 C45 1.417(5) .
N5 C34 1.419(5) .
N5 C56 1.431(5) .
N6 C40 1.281(5) .
N6 C39 1.412(5) .
N7 C51 1.308(5) .
N7 C50 1.396(5) .
N8 C62 1.303(4) .
N8 C61 1.393(5) .
N10 C70 1.300(6) .
N10 C71 1.415(8) .
N10 C72 1.464(7) .
N11 C73 1.304(6) .
N11 C75 1.447(7) .
N11 C74 1.454(6) .
O1 C7 1.310(4) .
O2 C18 1.286(5) .
O3 C29 1.292(5) .
O4 C40 1.308(4) .
O5 C51 1.283(4) .
O6 C62 1.284(5) .
O7 C67 1.287(8) .
O7 C67' 1.290(7) .
O8 C70 1.238(5) .
O9 C73 1.265(5) .
C1 C2 1.379(5) .
C1 C6 1.407(5) .
C2 C3 1.375(6) .
C3 C4 1.378(6) .
C4 C5 1.382(6) .
C5 C6 1.377(5) .
C7 C8 1.531(5) .
C8 C9 1.530(6) .
C8 C11 1.535(5) .
C8 C10 1.540(5) .
C12 C17 1.388(5) .
C12 C13 1.416(5) .
C13 C14 1.391(5) .
C14 C15 1.382(5) .
C15 C16 1.376(6) .
C16 C17 1.384(5) .
C18 C19 1.546(5) .
C19 C21 1.513(6) .
C19 C20 1.517(6) .
C19 C22 1.539(6) .
C23 C24 1.383(5) .
C23 C28 1.408(5) .
C24 C25 1.388(6) .
C25 C26 1.380(6) .
C26 C27 1.365(6) .
C27 C28 1.396(5) .
C29 C30 1.560(5) .
C30 C33 1.517(5) .
C30 C31 1.526(5) .
C30 C32 1.529(5) .
C34 C35 1.390(5) .
C34 C39 1.400(5) .
C35 C36 1.371(5) .
C36 C37 1.400(6) .
C37 C38 1.376(5) .
C38 C39 1.387(5) .
C40 C41 1.534(5) .
C41 C44 1.535(5) .
C41 C42 1.536(5) .
C41 C43 1.541(5) .
C45 C46 1.396(5) .
C45 C50 1.405(5) .
C46 C47 1.379(5) .
C47 C48 1.364(6) .
C48 C49 1.383(5) .
C49 C50 1.384(5) .
C51 C52 1.537(5) .
C52 C54 1.522(5) .
C52 C55 1.524(6) .
C52 C53 1.538(5) .
C56 C57 1.393(5) .
C56 C61 1.397(5) .
C57 C58 1.376(6) .
C58 C59 1.374(6) .
C59 C60 1.388(6) .
C60 C61 1.383(6) .
C62 C63 1.550(5) .
C63 C65 1.528(5) .
C63 C64 1.533(6) .
C63 C66 1.539(6) .
N9 C69 1.369(12) .
N9 C67 1.397(12) .
N9 C68 1.530(11) .
N9' C69' 1.374(12) .
N9' C67' 1.381(11) .
N9' C68' 1.619(12) .
C76 C77 1.349(11) .
C76 C80 1.38(3) .
C77 C79 1.30(2) .
C77 C78 1.642(15) .
C77 C79 1.73(2) 2_575
C78 C79 0.80(2) .
C78 C79 1.84(3) 2_575
C78 C80 1.78(3) 2_575
C79 C79 1.07(3) 2_575
C79 C77 1.73(2) 2_575
C79 C78 1.84(3) 2_575
C80 C78 1.78(3) 2_575
C81 C82 1.303(17) .
C81 C83 1.71(2) .
C82 C83 1.62(3) .
C82 C84 1.74(2) .
C83 C84 1.07(2) 2_666
C83 C83 1.23(4) 2_666
C83 C84 1.40(2) .
C84 C83 1.07(2) 2_666
