#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:25:09 +0300 (Tue, 05 May 2020) $
#$Revision: 251643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703733.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_7703733
loop_
_publ_author_name
'Meng, Ting'
'Liu, Tong'
'Qin, Qi-Pin'
'Chen, Zi-Lu'
'Zou, Hua-Hong'
'Wang, Kai'
'Liang, Fu-Pei'
_publ_section_title
;
 Mitochondria-localizing dicarbohydrazide Ln complexes and their mechanism
 of in vitro anticancer activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4404
_journal_page_last               4415
_journal_paper_doi               10.1039/d0dt00210k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C67 H57 Dy5 N12 O23, 2(H2 O)'
_chemical_formula_sum            'C67 H61 Dy5 N12 O25'
_chemical_formula_weight         2246.77
_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   mixed
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-01-11 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.286(2)
_cell_angle_beta                 95.0240(10)
_cell_angle_gamma                102.3810(10)
_cell_formula_units_Z            2
_cell_length_a                   15.4027(2)
_cell_length_b                   15.9505(3)
_cell_length_c                   19.8366(4)
_cell_measurement_reflns_used    28129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.8380
_cell_measurement_theta_min      2.3590
_cell_volume                     4456.31(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.583
_diffrn_reflns_theta_min         2.379
_exptl_absorpt_coefficient_mu    22.630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.817
_exptl_transmission_factor_min   0.528
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         18000
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0481
_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)+(0.0621P)²+33.7486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15556
_reflns_number_total             18000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00210k2.cif
_cod_data_source_block           222_sq
_cod_depositor_comments
'Adding full bibliography for 7703732--7703737.cif.'
_cod_database_code               7703733
_shelx_shelxl_version_number     2016/6
_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   0.211
_shelx_estimated_absorpt_t_min   0.056
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O19-H19
 0.85 with sigma of 0.01
 H24A-H19
 2.2 with sigma of 0.02
 H25B-H22B
 2.2 with sigma of 0.02
 C59-C60
 1.665 with sigma of 0.02
 C60-C59
 1.7 with sigma of 0.02
 H31_$1-H59C_$2
 2.2 with sigma of 0.02
 H20-O20
 0.82 with sigma of 0.02
 O21-H21
 0.82 with sigma of 0.02
 H21-O21
 0.85 with sigma of 0.02
 H21-Dy2
 2.6 with sigma of 0.02
 C67-H19
 1.896305 with sigma of 0.02
 Dy2-H19
 2.898714 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O24(H24A,H24B), O25(H25A,H25B)
4.b Rotating group:
 O22(H22A,H22B), O23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C10(H10), C45(H45), C44(H44), C35(H35), C38(H38), C50(H50),
 C19(H19A), C46(H46), C30(H30), C55(H55), C39(H39), C16(H16), C17(H17),
 C52(H52), C2(H2), C54(H54), C7(H7), C11(H11), C31(H31), C27(H27), C18(H18),
 C53(H53), C26(H26), C3(H3), C5(H5), C24(H24), C22(H22), C33(H33), C25(H25),
 C4(H4), C32(H32)
4.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C65(H65A,H65B,H65C), C61(H61A,H61B,H61C), C67(H67A,H67B,
 H67C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.21854(2) 0.35323(3) 0.13535(2) 0.02133(9) Uani 1 1 d D . . . .
Dy4 Dy 0.29406(2) 0.51729(3) 0.37016(2) 0.02160(10) Uani 1 1 d . . . . .
Dy3 Dy 0.26416(3) 0.62948(3) 0.22484(2) 0.02349(10) Uani 1 1 d . . . . .
Dy1 Dy 0.02032(3) 0.22821(3) 0.22820(2) 0.02361(10) Uani 1 1 d . . . . .
Dy5 Dy 0.39563(3) 0.32816(3) 0.26938(2) 0.02742(10) Uani 1 1 d . . . . .
O7 O 0.3824(3) 0.4218(3) 0.3842(3) 0.0279(10) Uani 1 1 d . . . . .
O2 O 0.1207(3) 0.2140(3) 0.1411(2) 0.0242(9) Uani 1 1 d . . . . .
O6 O 0.2347(3) 0.6255(3) 0.3389(3) 0.0263(10) Uani 1 1 d . . . . .
O21 O 0.2655(3) 0.3872(3) 0.2611(2) 0.0222(9) Uani 1 1 d D . . . .
O8 O 0.5301(4) 0.3100(4) 0.2434(3) 0.0412(14) Uani 1 1 d . . . . .
O3 O 0.2905(3) 0.5039(3) 0.1330(2) 0.0239(9) Uani 1 1 d . . . . .
O20 O 0.3508(3) 0.3200(4) 0.1548(3) 0.0320(11) Uani 1 1 d D . . . .
O1 O -0.0609(4) 0.1403(3) 0.2778(3) 0.0351(12) Uani 1 1 d . . . . .
O18 O 0.4620(3) 0.4809(3) 0.2792(3) 0.0319(11) Uani 1 1 d . . . . .
O13 O 0.0736(3) 0.3594(3) 0.1974(3) 0.0237(9) Uani 1 1 d . . . . .
O22 O 0.4253(3) 0.6352(3) 0.4314(3) 0.0276(10) Uani 1 1 d . . . . .
H22A H 0.445095 0.628087 0.470493 0.041 Uiso 1 1 d GR . . . .
H22B H 0.411667 0.686656 0.445670 0.041 Uiso 1 1 d DGR . . . .
O16 O 0.1543(3) 0.4397(3) 0.3715(3) 0.0307(11) Uani 1 1 d . . . . .
O14 O 0.1569(3) 0.4899(3) 0.2002(3) 0.0267(10) Uani 1 1 d . . . . .
O17 O 0.3676(3) 0.5692(3) 0.2826(3) 0.0274(10) Uani 1 1 d . . . . .
O15 O 0.0212(3) 0.3390(3) 0.3380(3) 0.0271(10) Uani 1 1 d . . . . .
O11 O -0.0883(4) 0.1770(4) 0.1159(3) 0.0359(12) Uani 1 1 d . . . . .
O19 O 0.1039(3) 0.3555(3) 0.0486(3) 0.0297(11) Uani 1 1 d D . . . .
H19 H 0.106(3) 0.403(2) 0.037(4) 0.045 Uiso 1 1 d DR . . . .
O10 O 0.2947(4) 0.2278(4) 0.3103(4) 0.0494(16) Uani 1 1 d . . . . .
N9 N 0.2320(4) 0.6204(4) 0.4672(3) 0.0231(11) Uani 1 1 d . . . . .
O5 O 0.1745(4) 0.6471(4) 0.1376(3) 0.0325(11) Uani 1 1 d . . . . .
O9 O 0.1555(3) 0.2406(3) 0.2936(3) 0.0303(11) Uani 1 1 d . . . . .
O4 O 0.3530(3) 0.7691(3) 0.2854(3) 0.0321(11) Uani 1 1 d . . . . .
O12 O -0.1151(3) 0.2819(4) 0.2041(3) 0.0343(12) Uani 1 1 d . . . . .
N1 N 0.0258(4) 0.0714(4) 0.1637(3) 0.0274(12) Uani 1 1 d . . . . .
N6 N 0.3709(4) 0.6718(4) 0.1469(4) 0.0322(13) Uani 1 1 d . . . . .
N8 N 0.1495(4) 0.7313(4) 0.3548(3) 0.0285(13) Uani 1 1 d . . . . .
N12 N 0.4862(4) 0.3176(4) 0.3774(3) 0.0253(12) Uani 1 1 d . . . . .
N2 N 0.0661(4) 0.0561(4) 0.1017(3) 0.0312(13) Uani 1 1 d . . . . .
N11 N 0.4606(4) 0.3532(4) 0.4452(3) 0.0247(12) Uani 1 1 d . . . . .
N5 N 0.3777(5) 0.6017(4) 0.0840(4) 0.0361(15) Uani 1 1 d . . . . .
N3 N 0.2031(4) 0.2020(4) 0.0302(3) 0.0241(11) Uani 1 1 d . . . . .
N7 N 0.1621(4) 0.7230(4) 0.2834(3) 0.0289(13) Uani 1 1 d . . . . .
C36 C 0.1895(5) 0.6782(5) 0.3775(4) 0.0279(14) Uani 1 1 d . . . . .
C47 C 0.3796(5) 0.4358(5) 0.5717(4) 0.0299(15) Uani 1 1 d . . . . .
H47 H 0.415017 0.397978 0.579062 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1740(5) 0.7300(5) 0.1359(4) 0.0287(15) Uani 1 1 d . . . . .
N4 N 0.2948(4) 0.3619(4) 0.0247(3) 0.0268(12) Uani 1 1 d . . . . .
C62 C 0.0858(4) 0.4445(4) 0.2134(3) 0.0203(12) Uani 1 1 d . . . . .
C49 C 0.4077(4) 0.4062(5) 0.4429(3) 0.0231(13) Uani 1 1 d . . . . .
N10 N 0.3205(4) 0.5059(4) 0.4932(3) 0.0249(12) Uani 1 1 d . . . . .
O24 O 0.0894(6) 0.5039(5) 0.0219(4) 0.065(2) Uani 1 1 d . . . . .
H24A H 0.103092 0.547310 0.062121 0.097 Uiso 1 1 d DG . . . .
H24B H 0.122972 0.523053 -0.004829 0.097 Uiso 1 1 d G . . . .
C8 C 0.1113(5) 0.1316(4) 0.0963(4) 0.0247(14) Uani 1 1 d . . . . .
C60 C -0.1327(4) 0.2310(5) 0.1412(3) 0.0245(14) Uani 1 1 d D . . . .
C20 C 0.3397(5) 0.4418(5) 0.0221(4) 0.0321(16) Uani 1 1 d . . . . .
C14 C 0.2950(5) 0.2853(5) -0.0294(4) 0.0279(14) Uani 1 1 d . . . . .
C59 C -0.2030(5) 0.2371(6) 0.0975(4) 0.0349(18) Uani 1 1 d D . . . .
H59A H -0.180568 0.259008 0.060896 0.052 Uiso 1 1 calc GR . . . .
H59B H -0.233720 0.278620 0.125603 0.052 Uiso 1 1 calc GR . . . .
H59C H -0.244254 0.177858 0.075352 0.052 Uiso 1 1 calc DGR . . . .
C51 C 0.5865(4) 0.2322(5) 0.3171(4) 0.0270(14) Uani 1 1 d . . . . .
C10 C 0.1550(5) 0.0370(5) -0.0184(4) 0.0328(16) Uani 1 1 d . . . . .
H10 H 0.122706 -0.017134 -0.014319 0.039 Uiso 1 1 calc R . . . .
C42 C 0.2823(4) 0.5513(4) 0.5476(4) 0.0242(14) Uani 1 1 d . . . . .
O25 O 0.4295(5) 0.7992(5) 0.4206(4) 0.0622(19) Uani 1 1 d . . . . .
H25A H 0.387700 0.789420 0.386049 0.093 Uiso 1 1 d G . . . .
H25B H 0.474501 0.789054 0.400439 0.093 Uiso 1 1 d DG . . . .
C48 C 0.3685(4) 0.4497(5) 0.5063(3) 0.0237(13) Uani 1 1 d . . . . .
C21 C 0.3349(5) 0.5212(5) 0.0842(4) 0.0300(15) Uani 1 1 d . . . . .
C45 C 0.1894(4) 0.6411(5) 0.6514(4) 0.0273(15) Uani 1 1 d . . . . .
H45 H 0.158558 0.670558 0.685790 0.033 Uiso 1 1 calc R . . . .
O23 O 0.3722(7) 0.1675(5) 0.1945(4) 0.082(3) Uani 1 1 d . . . . .
H23A H 0.325377 0.115606 0.193897 0.123 Uiso 1 1 d GR . . . .
H23B H 0.407670 0.141693 0.159159 0.123 Uiso 1 1 d GR . . . .
C40 C 0.1862(5) 0.6562(5) 0.5844(4) 0.0256(14) Uani 1 1 d . . . . .
C44 C 0.2367(5) 0.5847(6) 0.6659(4) 0.0337(17) Uani 1 1 d . . . . .
H44 H 0.237840 0.576124 0.710242 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1372(5) 0.7830(5) 0.2611(4) 0.0354(17) Uani 1 1 d . . . . .
H35 H 0.107914 0.821462 0.290805 0.043 Uiso 1 1 calc R . . . .
C58 C 0.2135(5) 0.2024(5) 0.3108(5) 0.0358(18) Uani 1 1 d . . . . .
C37 C 0.1877(5) 0.6770(5) 0.4515(4) 0.0272(14) Uani 1 1 d . . . . .
C43 C 0.2852(5) 0.5377(5) 0.6140(4) 0.0271(14) Uani 1 1 d . . . . .
C41 C 0.2322(4) 0.6110(4) 0.5320(4) 0.0231(13) Uani 1 1 d . . . . .
C9 C 0.1581(5) 0.1231(5) 0.0342(4) 0.0285(15) Uani 1 1 d . . . . .
C38 C 0.1402(5) 0.7266(5) 0.5013(4) 0.0326(16) Uani 1 1 d . . . . .
H38 H 0.109415 0.765320 0.489035 0.039 Uiso 1 1 calc R . . . .
C50 C 0.5456(4) 0.2721(5) 0.3790(4) 0.0283(15) Uani 1 1 d . . . . .
H50 H 0.563374 0.264207 0.422190 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3869(7) 0.4495(6) -0.0339(5) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.416419 0.506623 -0.034364 0.061 Uiso 1 1 calc R . . . .
C66 C 0.4449(4) 0.5510(5) 0.2747(3) 0.0266(15) Uani 1 1 d . . . . .
C65 C 0.5185(5) 0.6266(7) 0.2669(6) 0.047(2) Uani 1 1 d . . . . .
H65A H 0.540176 0.674131 0.312797 0.071 Uiso 1 1 calc GR . . . .
H65B H 0.494259 0.651149 0.233200 0.071 Uiso 1 1 calc GR . . . .
H65C H 0.567269 0.602073 0.249662 0.071 Uiso 1 1 calc GR . . . .
C46 C 0.3368(5) 0.4795(5) 0.6263(4) 0.0326(16) Uani 1 1 d . . . . .
H46 H 0.342325 0.470257 0.670333 0.039 Uiso 1 1 calc R . . . .
C56 C 0.5773(5) 0.2529(6) 0.2535(4) 0.0342(17) Uani 1 1 d . . . . .
C13 C 0.2475(5) 0.1990(5) -0.0271(4) 0.0265(14) Uani 1 1 d . . . . .
C30 C 0.1932(5) 0.7523(6) 0.0756(4) 0.0353(17) Uani 1 1 d . . . . .
H30 H 0.207998 0.709796 0.037139 0.042 Uiso 1 1 calc R . . . .
C55 C 0.6227(5) 0.2113(6) 0.1985(5) 0.043(2) Uani 1 1 d . . . . .
H55 H 0.616813 0.222457 0.155226 0.052 Uiso 1 1 calc R . . . .
C61 C 0.0169(5) 0.4910(5) 0.2447(5) 0.0376(18) Uani 1 1 d . . . . .
H61A H -0.040650 0.461729 0.214197 0.056 Uiso 1 1 calc GR . . . .
H61B H 0.033974 0.553960 0.248388 0.056 Uiso 1 1 calc GR . . . .
H61C H 0.013066 0.487100 0.291746 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.2482(5) 0.1174(5) -0.0803(4) 0.0335(16) Uani 1 1 d . . . . .
C1 C -0.0804(5) 0.0583(5) 0.2811(4) 0.0327(16) Uani 1 1 d . . . . .
C6 C -0.0593(5) -0.0166(5) 0.2287(4) 0.0314(16) Uani 1 1 d . . . . .
C39 C 0.1401(5) 0.7168(5) 0.5669(4) 0.0317(16) Uani 1 1 d . . . . .
H39 H 0.110083 0.749570 0.600190 0.038 Uiso 1 1 calc R . . . .
C28 C 0.3825(5) 0.8428(5) 0.2679(4) 0.0327(16) Uani 1 1 d . . . . .
C16 C 0.3418(6) 0.2017(6) -0.1418(4) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.372612 0.202520 -0.179980 0.053 Uiso 1 1 calc R . . . .
C23 C 0.4129(5) 0.8361(5) 0.2017(5) 0.0360(17) Uani 1 1 d . . . . .
C17 C 0.2962(6) 0.1203(6) -0.1385(5) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.296259 0.066223 -0.174277 0.052 Uiso 1 1 calc R . . . .
C52 C 0.6422(5) 0.1753(5) 0.3264(4) 0.0344(17) Uani 1 1 d . . . . .
H52 H 0.650133 0.164899 0.369851 0.041 Uiso 1 1 calc R . . . .
C2 C -0.1232(6) 0.0388(6) 0.3359(5) 0.044(2) Uani 1 1 d . . . . .
H2 H -0.138214 0.085582 0.370687 0.053 Uiso 1 1 calc R . . . .
C54 C 0.6755(5) 0.1548(6) 0.2074(5) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.705274 0.129184 0.170464 0.053 Uiso 1 1 calc R . . . .
C7 C -0.0121(5) -0.0062(5) 0.1705(4) 0.0327(16) Uani 1 1 d . . . . .
H7 H -0.008581 -0.059257 0.135073 0.039 Uiso 1 1 calc R . . . .
C34 C 0.1512(5) 0.7952(6) 0.1939(4) 0.0330(16) Uani 1 1 d . . . . .
C11 C 0.2000(6) 0.0356(5) -0.0745(4) 0.0375(18) Uani 1 1 d . . . . .
H11 H 0.198732 -0.019845 -0.109241 0.045 Uiso 1 1 calc R . . . .
C15 C 0.3429(6) 0.2864(6) -0.0872(4) 0.0386(18) Uani 1 1 d . . . . .
C31 C 0.1907(6) 0.8368(6) 0.0719(5) 0.0414(19) Uani 1 1 d . . . . .
H31 H 0.204688 0.851013 0.031430 0.050 Uiso 1 1 calc DR . . . .
C27 C 0.3873(6) 0.9310(5) 0.3171(5) 0.0424(19) Uani 1 1 d . . . . .
H27 H 0.367407 0.937298 0.360902 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3888(7) 0.3714(6) -0.0882(5) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.420507 0.375272 -0.125326 0.062 Uiso 1 1 calc R . . . .
C67 C 0.0212(6) 0.2896(7) 0.0128(5) 0.057(3) Uani 1 1 d D U . . .
H67A H 0.015089 0.278988 -0.037982 0.086 Uiso 1 1 calc GR . . . .
H67B H -0.028278 0.311868 0.031079 0.086 Uiso 1 1 calc GR . . . .
H67C H 0.020947 0.233424 0.021166 0.086 Uiso 1 1 calc GR . . . .
C53 C 0.6847(6) 0.1354(6) 0.2711(5) 0.042(2) Uani 1 1 d . . . . .
H53 H 0.719266 0.095935 0.276322 0.050 Uiso 1 1 calc R . . . .
C26 C 0.4215(6) 1.0067(5) 0.2995(6) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.422699 1.063721 0.331945 0.059 Uiso 1 1 calc R . . . .
C3 C -0.1438(6) -0.0482(7) 0.3396(6) 0.050(2) Uani 1 1 d . . . . .
H3 H -0.170621 -0.058249 0.377545 0.060 Uiso 1 1 calc R . . . .
C5 C -0.0838(6) -0.1039(6) 0.2338(6) 0.047(2) Uani 1 1 d . . . . .
H5 H -0.071072 -0.152194 0.198890 0.056 Uiso 1 1 calc R . . . .
C24 C 0.4492(6) 0.9175(6) 0.1870(5) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.469969 0.913237 0.143703 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4106(6) 0.7524(6) 0.1472(5) 0.0408(19) Uani 1 1 d . . . . .
H22 H 0.440043 0.755564 0.108764 0.049 Uiso 1 1 calc R . . . .
C33 C 0.1482(7) 0.8796(7) 0.1876(5) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.132508 0.922497 0.225242 0.061 Uiso 1 1 calc R . . . .
C25 C 0.4542(7) 1.0028(6) 0.2362(6) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.478736 1.055783 0.226869 0.062 Uiso 1 1 calc R . . . .
C4 C -0.1253(6) -0.1210(6) 0.2876(6) 0.051(2) Uani 1 1 d . . . . .
H4 H -0.140817 -0.179766 0.289555 0.061 Uiso 1 1 calc R . . . .
C32 C 0.1673(7) 0.9011(6) 0.1287(5) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.164806 0.957731 0.126055 0.063 Uiso 1 1 calc R . . . .
C64 C 0.0860(7) 0.3906(9) 0.3815(5) 0.077(4) Uani 1 1 d . . . . .
C57 C 0.1811(7) 0.1257(7) 0.3386(7) 0.063(3) Uani 1 1 d . . . . .
H57A H 0.221701 0.086811 0.331364 0.094 Uiso 1 1 calc GR . . . .
H57B H 0.121887 0.090858 0.313216 0.094 Uiso 1 1 calc GR . . . .
H57C H 0.179161 0.150399 0.389111 0.094 Uiso 1 1 calc GR . . . .
C63 C 0.0998(12) 0.3643(14) 0.4553(9) 0.123(7) Uani 1 1 d . . . . .
H63A H 0.162562 0.370127 0.469625 0.184 Uiso 1 1 calc GR . . . .
H63B H 0.066236 0.302581 0.446012 0.184 Uiso 1 1 calc GR . . . .
H63C H 0.078467 0.404986 0.493213 0.184 Uiso 1 1 calc GR . . . .
H20 H 0.379(7) 0.298(8) 0.124(5) 0.07(4) Uiso 1 1 d D . . . .
H21 H 0.218(2) 0.357(5) 0.2670(15) 0.03(2) Uiso 1 1 d D . . . .
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'
Dy Dy -9.8046 9.8477 '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
O2 Dy2 Dy5 87.27(11) . . ?
O2 Dy2 O13 59.37(14) . . ?
O2 Dy2 O14 108.63(15) . . ?
O2 Dy2 N3 62.34(16) . . ?
O2 Dy2 N4 124.00(17) . . ?
O2 Dy2 C62 83.98(16) . . ?
O21 Dy2 Dy5 37.45(10) . . ?
O21 Dy2 O2 84.58(15) . . ?
O21 Dy2 O3 96.14(15) . . ?
O21 Dy2 O13 72.73(14) . . ?
O21 Dy2 O14 74.21(15) . . ?
O21 Dy2 N3 128.44(17) . . ?
O21 Dy2 N4 137.11(17) . . ?
O21 Dy2 C62 72.83(15) . . ?
O3 Dy2 Dy5 100.09(11) . . ?
O3 Dy2 O2 168.84(15) . . ?
O3 Dy2 O13 110.15(14) . . ?
O3 Dy2 O14 61.17(14) . . ?
O3 Dy2 N3 123.92(16) . . ?
O3 Dy2 N4 62.12(16) . . ?
O3 Dy2 C62 85.59(16) . . ?
O20 Dy2 Dy5 32.62(13) . . ?
O20 Dy2 O2 97.67(19) . . ?
O20 Dy2 O21 69.52(16) . . ?
O20 Dy2 O3 92.99(19) . . ?
O20 Dy2 O13 137.39(17) . . ?
O20 Dy2 O14 132.39(17) . . ?
O20 Dy2 O19 146.26(18) . . ?
O20 Dy2 N3 76.70(18) . . ?
O20 Dy2 N4 74.97(19) . . ?
O20 Dy2 C62 141.94(17) . . ?
O13 Dy2 Dy5 106.12(10) . . ?
O13 Dy2 C62 24.61(16) . . ?
O14 Dy2 Dy5 108.64(11) . . ?
O14 Dy2 O13 49.29(14) . . ?
O14 Dy2 N3 150.79(16) . . ?
O14 Dy2 N4 116.79(17) . . ?
O14 Dy2 C62 24.72(16) . . ?
O19 Dy2 Dy5 175.28(12) . . ?
O19 Dy2 O2 88.59(16) . . ?
O19 Dy2 O21 144.22(16) . . ?
O19 Dy2 O3 84.34(17) . . ?
O19 Dy2 O13 73.60(16) . . ?
O19 Dy2 O14 74.88(16) . . ?
O19 Dy2 N3 77.10(18) . . ?
O19 Dy2 N4 74.12(18) . . ?
O19 Dy2 C62 71.54(17) . . ?
N3 Dy2 Dy5 98.93(13) . . ?
N3 Dy2 O13 114.14(16) . . ?
N3 Dy2 N4 61.96(18) . . ?
N3 Dy2 C62 134.13(17) . . ?
N4 Dy2 Dy5 106.42(13) . . ?
N4 Dy2 O13 147.41(17) . . ?
N4 Dy2 C62 134.59(18) . . ?
C62 Dy2 Dy5 110.25(12) . . ?
Dy5 Dy4 Dy3 99.975(12) . . ?
O7 Dy4 Dy3 132.03(12) . . ?
O7 Dy4 Dy5 36.11(12) . . ?
O7 Dy4 O6 164.56(17) . . ?
O7 Dy4 O21 70.74(16) . . ?
O7 Dy4 O22 84.14(17) . . ?
O7 Dy4 O17 98.22(17) . . ?
O7 Dy4 N9 126.91(18) . . ?
O7 Dy4 N10 63.59(17) . . ?
O6 Dy4 Dy3 34.47(12) . . ?
O6 Dy4 Dy5 134.06(12) . . ?
O6 Dy4 O21 105.56(16) . . ?
O6 Dy4 O22 88.13(17) . . ?
O6 Dy4 O17 66.59(16) . . ?
O6 Dy4 N9 64.02(17) . . ?
O6 Dy4 N10 127.03(17) . . ?
O21 Dy4 Dy3 78.71(11) . . ?
O21 Dy4 Dy5 38.10(10) . . ?
O21 Dy4 O17 72.96(16) . . ?
O21 Dy4 N9 148.41(16) . . ?
O21 Dy4 N10 122.91(17) . . ?
O22 Dy4 Dy3 90.51(13) . . ?
O22 Dy4 Dy5 101.25(11) . . ?
O22 Dy4 O21 132.41(16) . . ?
O22 Dy4 O17 71.49(17) . . ?
O22 Dy4 N9 78.65(17) . . ?
O22 Dy4 N10 75.20(18) . . ?
O16 Dy4 Dy3 105.09(14) . . ?
O16 Dy4 Dy5 102.19(13) . . ?
O16 Dy4 O7 103.46(19) . . ?
O16 Dy4 O6 90.02(18) . . ?
O16 Dy4 O21 77.72(16) . . ?
O16 Dy4 O22 148.97(18) . . ?
O16 Dy4 O17 134.99(18) . . ?
O16 Dy4 N9 72.76(18) . . ?
O16 Dy4 N10 81.37(19) . . ?
O17 Dy4 Dy3 36.33(11) . . ?
O17 Dy4 Dy5 74.04(11) . . ?
O17 Dy4 N9 122.15(17) . . ?
O17 Dy4 N10 143.52(17) . . ?
N9 Dy4 Dy3 98.19(13) . . ?
N9 Dy4 Dy5 161.84(13) . . ?
N10 Dy4 Dy3 158.37(13) . . ?
N10 Dy4 Dy5 98.71(13) . . ?
N10 Dy4 N9 63.51(18) . . ?
O6 Dy3 Dy4 34.00(11) . . ?
O6 Dy3 O3 123.80(16) . . ?
O6 Dy3 O17 66.25(16) . . ?
O6 Dy3 N6 150.19(19) . . ?
O6 Dy3 N7 62.98(17) . . ?
O3 Dy3 Dy4 92.26(11) . . ?
O3 Dy3 O17 73.43(16) . . ?
O3 Dy3 N6 64.95(18) . . ?
O3 Dy3 N7 151.58(18) . . ?
O14 Dy3 Dy4 66.94(12) . . ?
O14 Dy3 O6 75.16(17) . . ?
O14 Dy3 O3 65.32(16) . . ?
O14 Dy3 O17 87.41(17) . . ?
O14 Dy3 N6 127.68(19) . . ?
O14 Dy3 N7 93.63(18) . . ?
O17 Dy3 Dy4 36.43(11) . . ?
O17 Dy3 N6 93.36(19) . . ?
O17 Dy3 N7 126.98(17) . . ?
O5 Dy3 Dy4 149.32(14) . . ?
O5 Dy3 O6 128.87(18) . . ?
O5 Dy3 O3 86.51(17) . . ?
O5 Dy3 O14 84.93(18) . . ?
O5 Dy3 O17 159.92(17) . . ?
O5 Dy3 N6 76.9(2) . . ?
O5 Dy3 N7 72.13(19) . . ?
O4 Dy3 Dy4 98.75(14) . . ?
O4 Dy3 O6 85.55(18) . . ?
O4 Dy3 O3 130.97(18) . . ?
O4 Dy3 O14 160.41(18) . . ?
O4 Dy3 O17 87.94(18) . . ?
O4 Dy3 O5 105.12(19) . . ?
O4 Dy3 N6 71.6(2) . . ?
O4 Dy3 N7 74.17(19) . . ?
N6 Dy3 Dy4 129.79(15) . . ?
N6 Dy3 N7 125.0(2) . . ?
N7 Dy3 Dy4 96.75(14) . . ?
O2 Dy1 O11 79.49(17) . . ?
O2 Dy1 O12 117.96(17) . . ?
O2 Dy1 N1 65.14(17) . . ?
O2 Dy1 C60 98.71(17) . . ?
O1 Dy1 O2 137.86(17) . . ?
O1 Dy1 O13 157.84(18) . . ?
O1 Dy1 O15 81.31(18) . . ?
O1 Dy1 O11 95.3(2) . . ?
O1 Dy1 O9 95.2(2) . . ?
O1 Dy1 O12 87.9(2) . . ?
O1 Dy1 N1 73.14(19) . . ?
O1 Dy1 C60 92.5(2) . . ?
O13 Dy1 O2 64.00(15) . . ?
O13 Dy1 O11 84.61(17) . . ?
O13 Dy1 O12 74.61(17) . . ?
O13 Dy1 N1 127.53(18) . . ?
O13 Dy1 C60 77.85(18) . . ?
O15 Dy1 O2 134.10(16) . . ?
O15 Dy1 O13 81.48(17) . . ?
O15 Dy1 O11 128.45(17) . . ?
O15 Dy1 O12 76.90(17) . . ?
O15 Dy1 N1 147.66(19) . . ?
O15 Dy1 C60 102.69(18) . . ?
O11 Dy1 O12 51.55(17) . . ?
O11 Dy1 C60 25.77(18) . . ?
O9 Dy1 O2 76.27(17) . . ?
O9 Dy1 O13 94.59(17) . . ?
O9 Dy1 O15 77.45(17) . . ?
O9 Dy1 O11 153.31(18) . . ?
O9 Dy1 O12 153.37(18) . . ?
O9 Dy1 N1 85.33(19) . . ?
O9 Dy1 C60 172.27(19) . . ?
O12 Dy1 C60 25.80(18) . . ?
N1 Dy1 O11 74.39(19) . . ?
N1 Dy1 O12 120.69(19) . . ?
N1 Dy1 C60 98.0(2) . . ?
Dy4 Dy5 Dy2 72.101(11) . . ?
O7 Dy5 Dy2 106.54(11) . . ?
O7 Dy5 Dy4 35.34(11) . . ?
O7 Dy5 O21 70.12(16) . . ?
O7 Dy5 O18 73.10(18) . . ?
O7 Dy5 O10 76.6(2) . . ?
O7 Dy5 N12 62.25(17) . . ?
O7 Dy5 O23 142.2(3) . . ?
O21 Dy5 Dy2 37.16(11) . . ?
O21 Dy5 Dy4 38.19(11) . . ?
O21 Dy5 N12 130.10(17) . . ?
O21 Dy5 O23 114.3(3) . . ?
O8 Dy5 Dy2 122.38(14) . . ?
O8 Dy5 Dy4 138.63(17) . . ?
O8 Dy5 O7 120.63(19) . . ?
O8 Dy5 O21 153.48(19) . . ?
O8 Dy5 O20 90.59(19) . . ?
O8 Dy5 O18 82.2(2) . . ?
O8 Dy5 O10 124.1(2) . . ?
O8 Dy5 N12 70.97(19) . . ?
O8 Dy5 O23 73.3(3) . . ?
O20 Dy5 Dy2 32.18(12) . . ?
O20 Dy5 Dy4 99.44(12) . . ?
O20 Dy5 O7 134.69(17) . . ?
O20 Dy5 O21 68.80(16) . . ?
O20 Dy5 O18 80.55(19) . . ?
O20 Dy5 O10 114.3(2) . . ?
O20 Dy5 N12 161.05(18) . . ?
O20 Dy5 O23 74.2(2) . . ?
O18 Dy5 Dy2 81.77(12) . . ?
O18 Dy5 Dy4 60.42(12) . . ?
O18 Dy5 O21 78.15(16) . . ?
O18 Dy5 N12 100.60(18) . . ?
O18 Dy5 O23 144.2(3) . . ?
O10 Dy5 Dy2 96.12(15) . . ?
O10 Dy5 Dy4 87.99(15) . . ?
O10 Dy5 O21 80.92(18) . . ?
O10 Dy5 O18 147.6(2) . . ?
O10 Dy5 N12 74.7(2) . . ?
O10 Dy5 O23 67.7(3) . . ?
N12 Dy5 Dy2 166.62(13) . . ?
N12 Dy5 Dy4 97.45(13) . . ?
O23 Dy5 Dy2 89.7(2) . . ?
O23 Dy5 Dy4 148.1(2) . . ?
O23 Dy5 N12 95.6(2) . . ?
Dy4 O7 Dy5 108.5(2) . . ?
C49 O7 Dy4 128.0(4) . . ?
C49 O7 Dy5 122.2(4) . . ?
Dy1 O2 Dy2 118.42(18) . . ?
C8 O2 Dy2 125.5(4) . . ?
C8 O2 Dy1 115.7(4) . . ?
Dy4 O6 Dy3 111.53(18) . . ?
C36 O6 Dy4 126.2(4) . . ?
C36 O6 Dy3 122.3(4) . . ?
Dy2 O21 Dy4 137.5(2) . . ?
Dy2 O21 Dy5 105.40(17) . . ?
Dy2 O21 H21 95.0(16) . . ?
Dy4 O21 H21 99(4) . . ?
Dy5 O21 Dy4 103.71(16) . . ?
Dy5 O21 H21 116(6) . . ?
C56 O8 Dy5 131.9(5) . . ?
Dy3 O3 Dy2 115.39(18) . . ?
C21 O3 Dy2 126.4(4) . . ?
C21 O3 Dy3 118.0(4) . . ?
Dy2 O20 Dy5 115.2(2) . . ?
Dy2 O20 H20 126(9) . . ?
Dy5 O20 H20 118(9) . . ?
C1 O1 Dy1 143.5(5) . . ?
C66 O18 Dy5 143.5(5) . . ?
Dy1 O13 Dy2 112.51(17) . . ?
C62 O13 Dy2 94.4(4) . . ?
C62 O13 Dy1 147.8(4) . . ?
Dy4 O22 H22A 109.8 . . ?
Dy4 O22 H22B 109.7 . . ?
H22A O22 H22B 104.2 . . ?
C64 O16 Dy4 167.3(8) . . ?
Dy3 O14 Dy2 111.45(17) . . ?
C62 O14 Dy2 97.4(4) . . ?
C62 O14 Dy3 149.4(4) . . ?
Dy3 O17 Dy4 107.23(17) . . ?
C66 O17 Dy4 115.0(4) . . ?
C66 O17 Dy3 137.5(4) . . ?
C64 O15 Dy1 127.9(6) . . ?
C60 O11 Dy1 93.5(4) . . ?
Dy2 O19 H19 120.1(15) . . ?
C67 O19 Dy2 130.3(5) . . ?
C67 O19 H19 109.4(15) . . ?
C58 O10 Dy5 140.0(6) . . ?
C37 N9 Dy4 119.7(5) . . ?
C37 N9 C41 118.9(6) . . ?
C41 N9 Dy4 120.8(4) . . ?
C29 O5 Dy3 121.1(4) . . ?
C58 O9 Dy1 149.0(5) . . ?
C28 O4 Dy3 133.8(5) . . ?
C60 O12 Dy1 92.4(4) . . ?
N2 N1 Dy1 117.5(4) . . ?
C7 N1 Dy1 131.8(5) . . ?
C7 N1 N2 110.1(6) . . ?
N5 N6 Dy3 117.7(4) . . ?
C22 N6 Dy3 129.0(6) . . ?
C22 N6 N5 112.0(7) . . ?
C36 N8 N7 110.4(5) . . ?
N11 N12 Dy5 117.6(4) . . ?
C50 N12 Dy5 128.7(5) . . ?
C50 N12 N11 112.8(6) . . ?
C8 N2 N1 112.1(6) . . ?
C49 N11 N12 110.9(5) . . ?
C21 N5 N6 110.7(6) . . ?
C9 N3 Dy2 120.0(4) . . ?
C9 N3 C13 117.7(6) . . ?
C13 N3 Dy2 122.0(4) . . ?
N8 N7 Dy3 119.7(4) . . ?
C35 N7 Dy3 123.9(5) . . ?
C35 N7 N8 114.1(6) . . ?
O6 C36 C37 115.6(6) . . ?
N8 C36 O6 124.0(6) . . ?
N8 C36 C37 120.3(6) . . ?
C48 C47 H47 120.6 . . ?
C48 C47 C46 118.9(7) . . ?
C46 C47 H47 120.6 . . ?
O5 C29 C30 119.9(7) . . ?
O5 C29 C34 121.1(7) . . ?
C30 C29 C34 118.9(7) . . ?
C20 N4 Dy2 120.8(5) . . ?
C20 N4 C14 118.1(6) . . ?
C14 N4 Dy2 121.0(5) . . ?
O13 C62 Dy2 61.0(3) . . ?
O13 C62 O14 118.8(6) . . ?
O13 C62 C61 120.8(6) . . ?
O14 C62 Dy2 57.9(3) . . ?
O14 C62 C61 120.4(6) . . ?
C61 C62 Dy2 174.0(5) . . ?
O7 C49 C48 115.3(6) . . ?
N11 C49 O7 122.8(6) . . ?
N11 C49 C48 121.8(6) . . ?
C42 N10 Dy4 121.3(5) . . ?
C48 N10 Dy4 120.9(4) . . ?
C48 N10 C42 117.6(6) . . ?
H24A O24 H24B 104.4 . . ?
O2 C8 C9 116.9(6) . . ?
N2 C8 O2 126.6(7) . . ?
N2 C8 C9 116.6(6) . . ?
O11 C60 Dy1 60.7(4) . . ?
O11 C60 O12 122.4(6) . . ?
O11 C60 C59 119.3(6) . . ?
O12 C60 Dy1 61.8(4) . . ?
O12 C60 C59 118.2(7) . . ?
C59 C60 Dy1 175.8(6) . . ?
N4 C20 C21 113.4(6) . . ?
N4 C20 C19 123.0(7) . . ?
C19 C20 C21 123.6(7) . . ?
N4 C14 C13 118.7(6) . . ?
N4 C14 C15 122.9(7) . . ?
C15 C14 C13 118.4(6) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C51 C50 123.1(6) . . ?
C56 C51 C52 121.0(7) . . ?
C52 C51 C50 115.7(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.7(7) . . ?
N10 C42 C43 123.3(6) . . ?
N10 C42 C41 116.2(6) . . ?
C43 C42 C41 120.4(6) . . ?
H25A O25 H25B 104.5 . . ?
C47 C48 C49 125.0(6) . . ?
N10 C48 C47 123.3(6) . . ?
N10 C48 C49 111.7(6) . . ?
O3 C21 N5 127.1(7) . . ?
O3 C21 C20 117.1(6) . . ?
N5 C21 C20 115.8(7) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C40 121.2(6) . . ?
Dy5 O23 H23A 127.5 . . ?
Dy5 O23 H23B 127.8 . . ?
H23A O23 H23B 104.7 . . ?
C45 C40 C39 123.8(6) . . ?
C41 C40 C45 119.5(6) . . ?
C41 C40 C39 116.8(6) . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 121.1(7) . . ?
C43 C44 H44 119.5 . . ?
N7 C35 H35 117.5 . . ?
N7 C35 C34 125.0(7) . . ?
C34 C35 H35 117.5 . . ?
O10 C58 O9 124.1(7) . . ?
O10 C58 C57 118.6(7) . . ?
O9 C58 C57 117.2(7) . . ?
N9 C37 C36 113.5(6) . . ?
N9 C37 C38 121.8(7) . . ?
C38 C37 C36 124.6(6) . . ?
C42 C43 C44 118.5(7) . . ?
C42 C43 C46 117.6(6) . . ?
C46 C43 C44 123.9(7) . . ?
N9 C41 C42 117.2(6) . . ?
N9 C41 C40 123.4(6) . . ?
C40 C41 C42 119.3(6) . . ?
N3 C9 C8 114.7(6) . . ?
N3 C9 C10 122.5(7) . . ?
C10 C9 C8 122.7(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(7) . . ?
C39 C38 H38 120.3 . . ?
N12 C50 C51 123.7(7) . . ?
N12 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 C20 119.0(8) . . ?
C18 C19 H19A 120.5 . . ?
O18 C66 O17 123.2(7) . . ?
O18 C66 C65 120.6(6) . . ?
O17 C66 C65 115.9(7) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C47 C46 C43 119.2(7) . . ?
C47 C46 H46 120.4 . . ?
C43 C46 H46 120.4 . . ?
O8 C56 C51 123.5(6) . . ?
O8 C56 C55 119.4(7) . . ?
C51 C56 C55 117.1(7) . . ?
N3 C13 C14 115.9(6) . . ?
N3 C13 C12 123.1(7) . . ?
C12 C13 C14 121.1(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 H30 119.5 . . ?
C56 C55 H55 119.2 . . ?
C54 C55 C56 121.6(9) . . ?
C54 C55 H55 119.2 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C13 C12 C17 119.5(7) . . ?
C13 C12 C11 117.7(7) . . ?
C11 C12 C17 122.8(7) . . ?
O1 C1 C6 121.6(7) . . ?
O1 C1 C2 121.7(7) . . ?
C2 C1 C6 116.7(7) . . ?
C1 C6 C7 123.0(7) . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C7 117.7(7) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.7(6) . . ?
C38 C39 H39 120.1 . . ?
O4 C28 C23 121.2(7) . . ?
O4 C28 C27 120.3(8) . . ?
C23 C28 C27 118.5(7) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 120.9(7) . . ?
C15 C16 H16 119.5 . . ?
C28 C23 C24 119.4(8) . . ?
C28 C23 C22 124.3(7) . . ?
C22 C23 C24 116.3(8) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(8) . . ?
C16 C17 H17 119.7 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(8) . . ?
C53 C52 H52 120.0 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(9) . . ?
C3 C2 H2 119.1 . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.7(8) . . ?
C53 C54 H54 119.6 . . ?
N1 C7 C6 125.3(7) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C29 C34 C35 124.0(7) . . ?
C33 C34 C29 118.4(7) . . ?
C33 C34 C35 117.4(7) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C14 C15 C16 119.6(7) . . ?
C18 C15 C14 117.3(7) . . ?
C18 C15 C16 123.1(7) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(8) . . ?
C32 C31 H31 119.8 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(9) . . ?
C26 C27 H27 120.2 . . ?
C19 C18 C15 119.7(8) . . ?
C19 C18 H18 120.1 . . ?
C15 C18 H18 120.1 . . ?
O19 C67 H67A 109.5 . . ?
O19 C67 H67B 109.5 . . ?
O19 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C52 C53 C54 119.4(8) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C27 C26 H26 118.3 . . ?
C27 C26 C25 123.5(8) . . ?
C25 C26 H26 118.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(8) . . ?
C4 C3 H3 119.4 . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.8(9) . . ?
C4 C5 H5 118.6 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(9) . . ?
C25 C24 H24 119.4 . . ?
N6 C22 C23 125.2(8) . . ?
N6 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
C34 C33 H33 118.8 . . ?
C32 C33 C34 122.4(9) . . ?
C32 C33 H33 118.8 . . ?
C26 C25 C24 118.0(8) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 H4 120.9 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.1(8) . . ?
C33 C32 H32 120.5 . . ?
O16 C64 C63 114.6(10) . . ?
O15 C64 O16 129.0(9) . . ?
O15 C64 C63 112.7(10) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 Dy5 3.8123(5) . ?
Dy2 O2 2.444(5) . ?
Dy2 O21 2.388(5) . ?
Dy2 O3 2.438(5) . ?
Dy2 O20 2.244(5) . ?
Dy2 O13 2.647(5) . ?
Dy2 O14 2.578(5) . ?
Dy2 O19 2.369(5) . ?
Dy2 N3 2.595(6) . ?
Dy2 N4 2.606(6) . ?
Dy2 C62 3.018(6) . ?
Dy4 Dy3 3.8836(6) . ?
Dy4 Dy5 3.7856(5) . ?
Dy4 O7 2.310(5) . ?
Dy4 O6 2.335(5) . ?
Dy4 O21 2.409(4) . ?
Dy4 O22 2.368(5) . ?
Dy4 O16 2.249(5) . ?
Dy4 O17 2.415(5) . ?
Dy4 N9 2.517(5) . ?
Dy4 N10 2.509(6) . ?
Dy3 O6 2.363(5) . ?
Dy3 O3 2.383(4) . ?
Dy3 O14 2.351(4) . ?
Dy3 O17 2.409(5) . ?
Dy3 O5 2.244(5) . ?
Dy3 O4 2.236(5) . ?
Dy3 N6 2.484(6) . ?
Dy3 N7 2.507(6) . ?
Dy1 O2 2.408(5) . ?
Dy1 O1 2.198(5) . ?
Dy1 O13 2.361(4) . ?
Dy1 O15 2.331(5) . ?
Dy1 O11 2.459(5) . ?
Dy1 O9 2.291(5) . ?
Dy1 O12 2.482(5) . ?
Dy1 N1 2.450(6) . ?
Dy1 C60 2.814(6) . ?
Dy5 O7 2.353(5) . ?
Dy5 O21 2.404(4) . ?
Dy5 O8 2.234(5) . ?
Dy5 O20 2.271(5) . ?
Dy5 O18 2.370(5) . ?
Dy5 O10 2.367(6) . ?
Dy5 N12 2.523(6) . ?
Dy5 O23 2.454(7) . ?
O7 C49 1.310(8) . ?
O2 C8 1.305(8) . ?
O6 C36 1.312(8) . ?
O21 H21 0.831(14) . ?
O8 C56 1.330(9) . ?
O3 C21 1.298(9) . ?
O20 H20 0.82(2) . ?
O1 C1 1.301(9) . ?
O18 C66 1.231(9) . ?
O13 C62 1.261(8) . ?
O22 H22A 0.8571 . ?
O22 H22B 0.8579 . ?
O16 C64 1.240(11) . ?
O14 C62 1.272(8) . ?
O17 C66 1.296(8) . ?
O15 C64 1.213(11) . ?
O11 C60 1.226(9) . ?
O19 H19 0.853(9) . ?
O19 C67 1.426(9) . ?
O10 C58 1.231(10) . ?
N9 C37 1.334(9) . ?
N9 C41 1.341(9) . ?
O5 C29 1.334(9) . ?
O9 C58 1.262(9) . ?
O4 C28 1.328(9) . ?
O12 C60 1.226(8) . ?
N1 N2 1.402(8) . ?
N1 C7 1.303(9) . ?
N6 N5 1.420(9) . ?
N6 C22 1.297(10) . ?
N8 N7 1.414(8) . ?
N8 C36 1.309(9) . ?
N12 N11 1.413(8) . ?
N12 C50 1.288(9) . ?
N2 C8 1.297(9) . ?
N11 C49 1.302(9) . ?
N5 C21 1.314(10) . ?
N3 C9 1.330(9) . ?
N3 C13 1.371(9) . ?
N7 C35 1.285(10) . ?
C36 C37 1.476(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(10) . ?
C47 C46 1.393(10) . ?
C29 C30 1.391(11) . ?
C29 C34 1.416(10) . ?
N4 C20 1.332(10) . ?
N4 C14 1.349(9) . ?
C62 C61 1.493(9) . ?
C49 C48 1.480(9) . ?
N10 C42 1.355(9) . ?
N10 C48 1.347(9) . ?
O24 H24A 0.8499 . ?
O24 H24B 0.8508 . ?
C8 C9 1.464(10) . ?
C60 C59 1.366(8) . ?
C20 C21 1.485(10) . ?
C20 C19 1.403(11) . ?
C14 C13 1.430(10) . ?
C14 C15 1.421(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C51 C50 1.460(10) . ?
C51 C56 1.404(11) . ?
C51 C52 1.417(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.429(10) . ?
C10 C11 1.360(11) . ?
C42 C43 1.399(10) . ?
C42 C41 1.433(10) . ?
O25 H25A 0.8501 . ?
O25 H25B 0.8502 . ?
C45 H45 0.9300 . ?
C45 C40 1.420(10) . ?
C45 C44 1.353(11) . ?
O23 H23A 0.9706 . ?
O23 H23B 0.9708 . ?
C40 C41 1.407(9) . ?
C40 C39 1.421(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.440(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.434(11) . ?
C58 C57 1.505(12) . ?
C37 C38 1.422(10) . ?
C43 C46 1.407(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(11) . ?
C50 H50 0.9300 . ?
C19 H19A 0.9300 . ?
C19 C18 1.375(12) . ?
C66 C65 1.524(11) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C46 H46 0.9300 . ?
C56 C55 1.413(11) . ?
C13 C12 1.398(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(11) . ?
C55 H55 0.9300 . ?
C55 C54 1.376(12) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C12 C17 1.431(11) . ?
C12 C11 1.400(12) . ?
C1 C6 1.436(11) . ?
C1 C2 1.402(11) . ?
C6 C7 1.451(11) . ?
C6 C5 1.400(11) . ?
C39 H39 0.9300 . ?
C28 C23 1.414(12) . ?
C28 C27 1.420(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(13) . ?
C16 C15 1.437(11) . ?
C23 C24 1.428(11) . ?
C23 C22 1.421(12) . ?
C17 H17 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.380(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(12) . ?
C54 H54 0.9300 . ?
C54 C53 1.396(14) . ?
C7 H7 0.9300 . ?
C34 C33 1.400(12) . ?
C11 H11 0.9300 . ?
C15 C18 1.395(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.371(12) . ?
C18 H18 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C53 H53 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.383(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(14) . ?
C5 H5 0.9300 . ?
C5 C4 1.360(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(14) . ?
C22 H22 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.356(13) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C64 C63 1.65(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
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
Dy2 O2 C8 N2 173.6(6) . . . . ?
Dy2 O2 C8 C9 -5.1(8) . . . . ?
Dy2 O3 C21 N5 -176.4(6) . . . . ?
Dy2 O3 C21 C20 2.4(9) . . . . ?
Dy2 O13 C62 O14 -4.5(6) . . . . ?
Dy2 O13 C62 C61 173.3(6) . . . . ?
Dy2 O14 C62 O13 4.7(6) . . . . ?
Dy2 O14 C62 C61 -173.2(6) . . . . ?
Dy2 N3 C9 C8 7.1(8) . . . . ?
Dy2 N3 C9 C10 -173.6(5) . . . . ?
Dy2 N3 C13 C14 -6.5(8) . . . . ?
Dy2 N3 C13 C12 172.8(6) . . . . ?
Dy2 N4 C20 C21 -4.3(9) . . . . ?
Dy2 N4 C20 C19 175.7(7) . . . . ?
Dy2 N4 C14 C13 3.9(9) . . . . ?
Dy2 N4 C14 C15 -173.8(6) . . . . ?
Dy4 O7 C49 N11 -177.4(5) . . . . ?
Dy4 O7 C49 C48 5.3(9) . . . . ?
Dy4 O6 C36 N8 -172.7(5) . . . . ?
Dy4 O6 C36 C37 9.0(9) . . . . ?
Dy4 O16 C64 O15 -136(2) . . . . ?
Dy4 O16 C64 C63 20(4) . . . . ?
Dy4 O17 C66 O18 34.9(8) . . . . ?
Dy4 O17 C66 C65 -138.9(6) . . . . ?
Dy4 N9 C37 C36 -6.3(8) . . . . ?
Dy4 N9 C37 C38 170.6(5) . . . . ?
Dy4 N9 C41 C42 10.3(7) . . . . ?
Dy4 N9 C41 C40 -169.6(5) . . . . ?
Dy4 N10 C42 C43 171.2(5) . . . . ?
Dy4 N10 C42 C41 -4.7(8) . . . . ?
Dy4 N10 C48 C47 -175.2(5) . . . . ?
Dy4 N10 C48 C49 5.4(7) . . . . ?
Dy3 O6 C36 N8 6.5(10) . . . . ?
Dy3 O6 C36 C37 -171.8(4) . . . . ?
Dy3 O3 C21 N5 9.4(10) . . . . ?
Dy3 O3 C21 C20 -171.8(5) . . . . ?
Dy3 O14 C62 Dy2 -160.7(9) . . . . ?
Dy3 O14 C62 O13 -156.1(6) . . . . ?
Dy3 O14 C62 C61 26.1(12) . . . . ?
Dy3 O17 C66 O18 -137.1(6) . . . . ?
Dy3 O17 C66 C65 49.0(9) . . . . ?
Dy3 O5 C29 C30 122.6(6) . . . . ?
Dy3 O5 C29 C34 -59.6(8) . . . . ?
Dy3 O4 C28 C23 -42.6(10) . . . . ?
Dy3 O4 C28 C27 139.8(6) . . . . ?
Dy3 N6 N5 C21 -10.1(8) . . . . ?
Dy3 N6 C22 C23 11.3(13) . . . . ?
Dy3 N7 C35 C34 10.8(11) . . . . ?
Dy1 O2 C8 N2 -13.2(9) . . . . ?
Dy1 O2 C8 C9 168.1(5) . . . . ?
Dy1 O1 C1 C6 -15.9(13) . . . . ?
Dy1 O1 C1 C2 164.3(7) . . . . ?
Dy1 O13 C62 Dy2 147.3(8) . . . . ?
Dy1 O13 C62 O14 142.8(6) . . . . ?
Dy1 O13 C62 C61 -39.3(11) . . . . ?
Dy1 O15 C64 O16 48(2) . . . . ?
Dy1 O15 C64 C63 -108.5(11) . . . . ?
Dy1 O11 C60 O12 -2.9(7) . . . . ?
Dy1 O11 C60 C59 175.2(6) . . . . ?
Dy1 O9 C58 O10 130.4(8) . . . . ?
Dy1 O9 C58 C57 -54.4(15) . . . . ?
Dy1 O12 C60 O11 2.8(7) . . . . ?
Dy1 O12 C60 C59 -175.2(6) . . . . ?
Dy1 N1 N2 C8 13.5(8) . . . . ?
Dy1 N1 C7 C6 -10.0(12) . . . . ?
Dy5 O7 C49 N11 16.9(9) . . . . ?
Dy5 O7 C49 C48 -160.4(4) . . . . ?
Dy5 O8 C56 C51 -42.9(11) . . . . ?
Dy5 O8 C56 C55 138.3(7) . . . . ?
Dy5 O18 C66 O17 23.3(12) . . . . ?
Dy5 O18 C66 C65 -163.1(6) . . . . ?
Dy5 O10 C58 O9 -11.3(15) . . . . ?
Dy5 O10 C58 C57 173.4(7) . . . . ?
Dy5 N12 N11 C49 -16.0(7) . . . . ?
Dy5 N12 C50 C51 14.0(10) . . . . ?
O7 C49 C48 C47 174.0(7) . . . . ?
O7 C49 C48 N10 -6.5(9) . . . . ?
O2 C8 C9 N3 -1.8(9) . . . . ?
O2 C8 C9 C10 178.9(7) . . . . ?
O6 C36 C37 N9 -1.0(9) . . . . ?
O6 C36 C37 C38 -177.8(7) . . . . ?
O8 C56 C55 C54 177.3(8) . . . . ?
O1 C1 C6 C7 2.5(12) . . . . ?
O1 C1 C6 C5 -178.4(8) . . . . ?
O1 C1 C2 C3 -179.9(9) . . . . ?
N9 C37 C38 C39 0.4(11) . . . . ?
O5 C29 C30 C31 178.2(7) . . . . ?
O5 C29 C34 C35 7.4(12) . . . . ?
O5 C29 C34 C33 -177.3(7) . . . . ?
O4 C28 C23 C24 -176.2(7) . . . . ?
O4 C28 C23 C22 3.3(12) . . . . ?
O4 C28 C27 C26 177.3(8) . . . . ?
N1 N2 C8 O2 -0.2(10) . . . . ?
N1 N2 C8 C9 178.5(6) . . . . ?
N6 N5 C21 O3 0.8(11) . . . . ?
N6 N5 C21 C20 -178.0(6) . . . . ?
N8 N7 C35 C34 173.3(7) . . . . ?
N8 C36 C37 N9 -179.3(7) . . . . ?
N8 C36 C37 C38 3.9(11) . . . . ?
N12 N11 C49 O7 0.6(9) . . . . ?
N12 N11 C49 C48 177.8(6) . . . . ?
N2 N1 C7 C6 179.4(7) . . . . ?
N2 C8 C9 N3 179.4(6) . . . . ?
N2 C8 C9 C10 0.1(11) . . . . ?
N11 N12 C50 C51 -176.8(6) . . . . ?
N11 C49 C48 C47 -3.3(11) . . . . ?
N11 C49 C48 N10 176.2(6) . . . . ?
N5 N6 C22 C23 177.9(8) . . . . ?
N3 C13 C12 C17 179.9(7) . . . . ?
N3 C13 C12 C11 0.9(11) . . . . ?
N7 N8 C36 O6 0.2(10) . . . . ?
N7 N8 C36 C37 178.4(6) . . . . ?
N7 C35 C34 C29 16.0(13) . . . . ?
N7 C35 C34 C33 -159.3(9) . . . . ?
C36 N8 N7 Dy3 -6.3(8) . . . . ?
C36 N8 N7 C35 -169.7(7) . . . . ?
C36 C37 C38 C39 177.0(7) . . . . ?
C29 C30 C31 C32 -1.0(13) . . . . ?
C29 C34 C33 C32 -0.8(14) . . . . ?
N4 C20 C21 O3 1.4(10) . . . . ?
N4 C20 C21 N5 -179.6(7) . . . . ?
N4 C20 C19 C18 -1.4(15) . . . . ?
N4 C14 C13 N3 1.6(10) . . . . ?
N4 C14 C13 C12 -177.7(7) . . . . ?
N4 C14 C15 C16 178.4(8) . . . . ?
N4 C14 C15 C18 -2.2(13) . . . . ?
N10 C42 C43 C44 -175.6(6) . . . . ?
N10 C42 C43 C46 5.3(10) . . . . ?
N10 C42 C41 N9 -3.7(9) . . . . ?
N10 C42 C41 C40 176.3(6) . . . . ?
C20 N4 C14 C13 179.6(7) . . . . ?
C20 N4 C14 C15 1.9(11) . . . . ?
C20 C19 C18 C15 1.0(17) . . . . ?
C14 N4 C20 C21 180.0(6) . . . . ?
C14 N4 C20 C19 0.0(12) . . . . ?
C14 C13 C12 C17 -0.8(12) . . . . ?
C14 C13 C12 C11 -179.9(7) . . . . ?
C14 C15 C18 C19 0.7(15) . . . . ?
C51 C56 C55 C54 -1.6(12) . . . . ?
C51 C52 C53 C54 2.8(12) . . . . ?
C42 N10 C48 C47 0.5(10) . . . . ?
C42 N10 C48 C49 -178.9(6) . . . . ?
C42 C43 C46 C47 -2.3(11) . . . . ?
C48 C47 C46 C43 -1.3(11) . . . . ?
C48 N10 C42 C43 -4.5(10) . . . . ?
C48 N10 C42 C41 179.6(6) . . . . ?
C21 C20 C19 C18 178.6(9) . . . . ?
C45 C40 C41 N9 179.3(6) . . . . ?
C45 C40 C41 C42 -0.6(9) . . . . ?
C45 C40 C39 C38 -179.6(7) . . . . ?
C45 C44 C43 C42 -0.2(11) . . . . ?
C45 C44 C43 C46 178.8(8) . . . . ?
C40 C45 C44 C43 -0.2(12) . . . . ?
C44 C45 C40 C41 0.6(10) . . . . ?
C44 C45 C40 C39 -177.9(7) . . . . ?
C44 C43 C46 C47 178.7(7) . . . . ?
C35 C34 C33 C32 174.8(9) . . . . ?
C37 N9 C41 C42 -178.6(6) . . . . ?
C37 N9 C41 C40 1.5(10) . . . . ?
C37 C38 C39 C40 -1.0(11) . . . . ?
C43 C42 C41 N9 -179.7(6) . . . . ?
C43 C42 C41 C40 0.2(9) . . . . ?
C41 N9 C37 C36 -177.5(6) . . . . ?
C41 N9 C37 C38 -0.6(10) . . . . ?
C41 C42 C43 C44 0.2(10) . . . . ?
C41 C42 C43 C46 -178.9(6) . . . . ?
C41 C40 C39 C38 1.8(10) . . . . ?
C9 N3 C13 C14 -180.0(6) . . . . ?
C9 N3 C13 C12 -0.7(10) . . . . ?
C9 C10 C11 C12 -0.1(12) . . . . ?
C50 N12 N11 C49 173.5(6) . . . . ?
C50 C51 C56 O8 -0.6(12) . . . . ?
C50 C51 C56 C55 178.2(7) . . . . ?
C50 C51 C52 C53 -179.2(7) . . . . ?
C19 C20 C21 O3 -178.5(8) . . . . ?
C19 C20 C21 N5 0.4(12) . . . . ?
C46 C47 C48 C49 -178.3(7) . . . . ?
C46 C47 C48 N10 2.3(11) . . . . ?
C56 C51 C50 N12 11.7(11) . . . . ?
C56 C51 C52 C53 -3.5(11) . . . . ?
C56 C55 C54 C53 1.0(14) . . . . ?
C13 N3 C9 C8 -179.2(6) . . . . ?
C13 N3 C9 C10 0.1(10) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C13 C14 C15 C18 -179.9(8) . . . . ?
C13 C12 C17 C16 0.7(13) . . . . ?
C13 C12 C11 C10 -0.4(12) . . . . ?
C30 C29 C34 C35 -174.8(8) . . . . ?
C30 C29 C34 C33 0.5(11) . . . . ?
C30 C31 C32 C33 0.8(15) . . . . ?
C55 C54 C53 C52 -1.6(13) . . . . ?
C1 C6 C7 N1 8.8(12) . . . . ?
C1 C6 C5 C4 -1.5(14) . . . . ?
C1 C2 C3 C4 -2.0(15) . . . . ?
C6 C1 C2 C3 0.3(13) . . . . ?
C6 C5 C4 C3 -0.1(15) . . . . ?
C39 C40 C41 N9 -2.0(10) . . . . ?
C39 C40 C41 C42 178.0(6) . . . . ?
C28 C23 C24 C25 -0.8(13) . . . . ?
C28 C23 C22 N6 9.0(14) . . . . ?
C28 C27 C26 C25 -1.5(14) . . . . ?
C16 C15 C18 C19 -179.9(10) . . . . ?
C23 C28 C27 C26 -0.4(12) . . . . ?
C23 C24 C25 C26 -1.0(14) . . . . ?
C17 C12 C11 C10 -179.4(8) . . . . ?
C17 C16 C15 C14 -0.8(14) . . . . ?
C17 C16 C15 C18 179.9(10) . . . . ?
C52 C51 C50 N12 -172.7(7) . . . . ?
C52 C51 C56 O8 -176.1(7) . . . . ?
C52 C51 C56 C55 2.8(11) . . . . ?
C2 C1 C6 C7 -177.7(8) . . . . ?
C2 C1 C6 C5 1.4(12) . . . . ?
C2 C3 C4 C5 1.8(16) . . . . ?
C7 N1 N2 C8 -174.4(6) . . . . ?
C7 C6 C5 C4 177.6(9) . . . . ?
C34 C29 C30 C31 0.4(11) . . . . ?
C34 C33 C32 C31 0.1(16) . . . . ?
C11 C10 C9 N3 0.3(12) . . . . ?
C11 C10 C9 C8 179.6(7) . . . . ?
C11 C12 C17 C16 179.7(9) . . . . ?
C15 C14 C13 N3 179.4(7) . . . . ?
C15 C14 C13 C12 0.2(11) . . . . ?
C15 C16 C17 C12 0.1(15) . . . . ?
C27 C28 C23 C24 1.6(11) . . . . ?
C27 C28 C23 C22 -179.0(8) . . . . ?
C27 C26 C25 C24 2.2(15) . . . . ?
C5 C6 C7 N1 -170.3(8) . . . . ?
C24 C23 C22 N6 -171.5(8) . . . . ?
C22 N6 N5 C21 -178.3(7) . . . . ?
C22 C23 C24 C25 179.7(8) . . . . ?
