#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:27:34 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058614.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_7058614
loop_
_publ_author_name
'Wang, Wen-Min'
'Zhang, Li'
'Li, Xian-Zhen'
'He, Li-Yuan'
'Wang, Xin-Xin'
'Shi, Ying'
'Wang, Jie'
'Dong, Jie'
'Wu, Zhi-Lei'
_publ_section_title
;
 Structures, fluorescence properties and magnetic properties of a series
 of rhombus-shaped LnIII4 clusters: magnetocaloric effect and
 single-molecule-magnet behavior
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12941
_journal_paper_doi               10.1039/C9NJ02872B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C128 H120 Dy4 N12 O16, 2(C2 H3 N)'
_chemical_formula_sum            'C132 H126 Dy4 N14 O16'
_chemical_formula_weight         2814.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-01 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.9580(10)
_cell_angle_beta                 93.150(2)
_cell_angle_gamma                111.247(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8862(12)
_cell_length_b                   15.3369(14)
_cell_length_c                   16.6808(13)
_cell_measurement_reflns_used    10329
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3012.8(5)
_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      113.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38864
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13636
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+1.2088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12166
_reflns_number_total             13636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02872b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7058609--7058615.cif.'
_cod_database_code               7058614
_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   0.719
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 O8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B), C53(H53A,H53B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C42(H42), C43(H43), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C57(H57),
  C62(H62)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C)
;
_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
Dy1 Dy 0.53242(2) 0.41970(2) 0.06554(2) 0.02165(4) Uani 1 1 d . .
Dy2 Dy 0.28338(2) 0.33712(2) -0.10329(2) 0.02343(4) Uani 1 1 d . .
O1 O 0.55295(15) 0.56776(12) 0.15167(10) 0.0273(4) Uani 1 1 d . .
O2 O 0.72371(16) 0.51544(12) 0.12425(11) 0.0291(4) Uani 1 1 d . .
O3 O 0.42187(15) 0.29074(12) -0.03962(10) 0.0252(3) Uani 1 1 d . .
O4 O 0.56207(16) 0.30399(13) 0.12293(12) 0.0332(4) Uani 1 1 d . .
O5 O 0.38240(16) 0.35770(13) 0.13878(11) 0.0317(4) Uani 1 1 d . .
O6 O 0.16541(16) 0.18213(13) -0.10702(12) 0.0327(4) Uani 1 1 d . .
O7 O 0.15829(16) 0.34530(13) -0.01070(12) 0.0328(4) Uani 1 1 d . .
O8 O 0.38875(15) 0.45570(12) 0.00619(10) 0.0235(3) Uani 1 1 d . .
H8 H 0.341085 0.470960 0.047170 0.028 Uiso 1 1 calc R .
N1 N 0.67232(19) 0.74647(15) 0.23048(13) 0.0288(4) Uani 1 1 d . .
N2 N 0.3582(2) 0.7523(2) 0.37728(15) 0.0429(6) Uani 1 1 d . .
N3 N 0.8847(2) 0.67894(17) 0.20184(14) 0.0355(5) Uani 1 1 d . .
N4 N 1.0728(2) 0.49875(18) 0.32683(16) 0.0401(6) Uani 1 1 d . .
N5 N 0.64787(18) 0.36155(15) -0.03252(12) 0.0256(4) Uani 1 1 d . .
N6 N 0.6361(2) 0.07619(16) -0.21262(14) 0.0330(5) Uani 1 1 d . .
C1 C 0.7316(3) 0.8337(2) 0.27049(18) 0.0405(7) Uani 1 1 d . .
H1 H 0.806378 0.863759 0.259116 0.049 Uiso 1 1 calc R .
C2 C 0.6899(3) 0.8842(2) 0.32879(19) 0.0452(7) Uani 1 1 d . .
H2 H 0.736267 0.946369 0.356825 0.054 Uiso 1 1 calc R .
C3 C 0.5834(3) 0.8438(2) 0.34476(17) 0.0396(7) Uani 1 1 d . .
H3 H 0.554101 0.878016 0.383626 0.048 Uiso 1 1 calc R .
C4 C 0.5153(3) 0.75096(19) 0.30398(15) 0.0323(6) Uani 1 1 d . .
C5 C 0.4038(3) 0.7028(2) 0.31861(16) 0.0354(6) Uani 1 1 d . .
C6 C 0.3434(3) 0.6128(2) 0.27499(17) 0.0349(6) Uani 1 1 d . .
H6 H 0.267738 0.581210 0.283802 0.042 Uiso 1 1 calc R .
C7 C 0.3916(2) 0.5662(2) 0.21729(16) 0.0316(6) Uani 1 1 d . .
H7 H 0.347566 0.504097 0.187806 0.038 Uiso 1 1 calc R .
C8 C 0.5009(2) 0.60881(18) 0.20293(14) 0.0264(5) Uani 1 1 d . .
C9 C 0.5644(2) 0.70396(18) 0.24675(15) 0.0280(5) Uani 1 1 d . .
C10 C 0.3244(3) 0.7166(2) 0.43764(18) 0.0438(7) Uani 1 1 d . .
H10 H 0.332432 0.658780 0.443806 0.053 Uiso 1 1 calc R .
C11 C 0.2724(3) 0.7607(3) 0.49987(19) 0.0496(8) Uani 1 1 d . .
C12 C 0.2549(4) 0.7292(3) 0.5727(2) 0.0678(11) Uani 1 1 d . .
H12 H 0.273744 0.677158 0.582698 0.081 Uiso 1 1 calc R .
C13 C 0.2079(4) 0.7758(4) 0.6330(2) 0.0708(12) Uani 1 1 d . U
H13 H 0.201035 0.757093 0.684813 0.085 Uiso 1 1 calc R .
C14 C 0.1728(3) 0.8461(3) 0.6183(3) 0.0614(10) Uani 1 1 d . U
C15 C 0.1899(3) 0.8758(3) 0.5462(2) 0.0609(10) Uani 1 1 d . .
H15 H 0.166379 0.925107 0.535029 0.073 Uiso 1 1 calc R .
C16 C 0.2412(3) 0.8358(3) 0.4881(2) 0.0540(9) Uani 1 1 d . .
H16 H 0.255163 0.860396 0.439252 0.065 Uiso 1 1 calc R .
C17 C 0.1167(4) 0.8888(3) 0.6836(3) 0.0771(14) Uani 1 1 d . .
H17A H 0.173377 0.924948 0.731339 0.093 Uiso 1 1 calc R .
H17B H 0.090334 0.934335 0.661367 0.093 Uiso 1 1 calc R .
C18 C 0.0214(4) 0.8177(3) 0.7112(3) 0.0838(15) Uani 1 1 d . .
H18A H -0.035633 0.781968 0.664515 0.126 Uiso 1 1 calc GR .
H18B H -0.010883 0.849965 0.752195 0.126 Uiso 1 1 calc GR .
H18C H 0.047244 0.773756 0.735438 0.126 Uiso 1 1 calc GR .
C19 C 0.9647(3) 0.7573(2) 0.2393(2) 0.0441(7) Uani 1 1 d . .
H19 H 0.959688 0.816078 0.232349 0.053 Uiso 1 1 calc R .
C20 C 1.0581(3) 0.7606(2) 0.2894(2) 0.0435(7) Uani 1 1 d . .
H20 H 1.113655 0.820130 0.315299 0.052 Uiso 1 1 calc R .
C21 C 1.0682(3) 0.6787(2) 0.30026(19) 0.0420(7) Uani 1 1 d . .
H21 H 1.130932 0.679940 0.333755 0.050 Uiso 1 1 calc R .
C22 C 0.9841(2) 0.5904(2) 0.26120(17) 0.0344(6) Uani 1 1 d . .
C23 C 0.9839(2) 0.5001(2) 0.27262(17) 0.0354(6) Uani 1 1 d . .
C24 C 0.9013(3) 0.4197(2) 0.23016(17) 0.0355(6) Uani 1 1 d . .
H24 H 0.902712 0.359705 0.236671 0.043 Uiso 1 1 calc R .
C25 C 0.8139(2) 0.4215(2) 0.17706(17) 0.0323(6) Uani 1 1 d . .
H25 H 0.760038 0.363692 0.146509 0.039 Uiso 1 1 calc R .
C26 C 0.8062(2) 0.50842(18) 0.16920(15) 0.0275(5) Uani 1 1 d . .
C27 C 0.8944(2) 0.59356(19) 0.21138(16) 0.0308(5) Uani 1 1 d . .
C28 C 1.0466(3) 0.4472(2) 0.38013(19) 0.0396(6) Uani 1 1 d . .
H28 H 0.969328 0.412231 0.382178 0.047 Uiso 1 1 calc R .
C29 C 1.1290(3) 0.4386(2) 0.43903(19) 0.0405(7) Uani 1 1 d . .
C30 C 1.0959(3) 0.4115(3) 0.51182(19) 0.0464(7) Uani 1 1 d . .
H30 H 1.019160 0.391872 0.520338 0.056 Uiso 1 1 calc R .
C31 C 1.1759(3) 0.4130(3) 0.5728(2) 0.0522(9) Uani 1 1 d . .
H31 H 1.152904 0.395979 0.623259 0.063 Uiso 1 1 calc R .
C32 C 1.2879(3) 0.4387(2) 0.56115(19) 0.0458(7) Uani 1 1 d . .
C33 C 1.3189(3) 0.4612(3) 0.4868(2) 0.0546(9) Uani 1 1 d . .
H33 H 1.394902 0.477044 0.476913 0.066 Uiso 1 1 calc R .
C34 C 1.2395(3) 0.4608(3) 0.4255(2) 0.0503(8) Uani 1 1 d . .
H34 H 1.261981 0.475896 0.374451 0.060 Uiso 1 1 calc R .
C35 C 1.3738(4) 0.4453(3) 0.6299(2) 0.0599(10) Uani 1 1 d . .
H35A H 1.335758 0.404780 0.668496 0.072 Uiso 1 1 calc R .
H35B H 1.429231 0.420621 0.607024 0.072 Uiso 1 1 calc R .
C36 C 1.4332(4) 0.5445(3) 0.6748(3) 0.0787(14) Uani 1 1 d . .
H36A H 1.474548 0.584148 0.637474 0.118 Uiso 1 1 calc GR .
H36B H 1.485796 0.545322 0.719888 0.118 Uiso 1 1 calc GR .
H36C H 1.378492 0.569657 0.696703 0.118 Uiso 1 1 calc GR .
C37 C 0.7569(2) 0.40099(19) -0.03660(16) 0.0301(5) Uani 1 1 d . .
H37 H 0.797013 0.463669 -0.006686 0.036 Uiso 1 1 calc R .
C38 C 0.8164(2) 0.3547(2) -0.08306(18) 0.0370(6) Uani 1 1 d . .
H38 H 0.894420 0.386089 -0.085130 0.044 Uiso 1 1 calc R .
C39 C 0.7599(2) 0.2635(2) -0.12529(17) 0.0345(6) Uani 1 1 d . .
H39 H 0.798917 0.230581 -0.156014 0.041 Uiso 1 1 calc R .
C40 C 0.6433(2) 0.21880(18) -0.12286(15) 0.0287(5) Uani 1 1 d . .
C41 C 0.5777(2) 0.12497(18) -0.16672(16) 0.0293(5) Uani 1 1 d . .
C42 C 0.4650(2) 0.08734(18) -0.15985(16) 0.0309(5) Uani 1 1 d . .
H42 H 0.422178 0.023466 -0.185932 0.037 Uiso 1 1 calc R .
C43 C 0.4109(2) 0.14081(18) -0.11513(16) 0.0281(5) Uani 1 1 d . .
H43 H 0.332807 0.112452 -0.111663 0.034 Uiso 1 1 calc R .
C44 C 0.4706(2) 0.23422(17) -0.07625(14) 0.0253(5) Uani 1 1 d . .
C45 C 0.5896(2) 0.27174(17) -0.07694(14) 0.0247(5) Uani 1 1 d . .
C46 C 0.5868(3) 0.01918(19) -0.27973(17) 0.0355(6) Uani 1 1 d . .
H46 H 0.512655 0.012217 -0.298264 0.043 Uiso 1 1 calc R .
C47 C 0.6409(3) -0.0355(2) -0.32874(17) 0.0365(6) Uani 1 1 d . .
C48 C 0.7516(3) -0.0236(2) -0.3078(2) 0.0437(7) Uani 1 1 d . .
H48 H 0.793370 0.020031 -0.259782 0.052 Uiso 1 1 calc R .
C49 C 0.8015(3) -0.0748(2) -0.3562(2) 0.0545(9) Uani 1 1 d . .
H49 H 0.877863 -0.065051 -0.342114 0.065 Uiso 1 1 calc R .
C50 C 0.7396(4) -0.1417(2) -0.4266(2) 0.0533(9) Uani 1 1 d . .
C51 C 0.6297(4) -0.1547(3) -0.4455(2) 0.0555(9) Uani 1 1 d . .
H51 H 0.586564 -0.200750 -0.491721 0.067 Uiso 1 1 calc R .
C52 C 0.5805(3) -0.1016(2) -0.39807(19) 0.0488(8) Uani 1 1 d . .
H52 H 0.504695 -0.110491 -0.413081 0.059 Uiso 1 1 calc R .
C53 C 0.7951(5) -0.1980(3) -0.4798(3) 0.0773(13) Uani 1 1 d . .
H53A H 0.818133 -0.237652 -0.446687 0.093 Uiso 1 1 calc R .
H53B H 0.738927 -0.241592 -0.525386 0.093 Uiso 1 1 calc R .
C54 C 0.8958(4) -0.1379(3) -0.5148(3) 0.0749(13) Uani 1 1 d . .
H54A H 0.873784 -0.099227 -0.548687 0.112 Uiso 1 1 calc GR .
H54B H 0.926004 -0.179288 -0.548372 0.112 Uiso 1 1 calc GR .
H54C H 0.953244 -0.096012 -0.470196 0.112 Uiso 1 1 calc GR .
C55 C 0.5677(4) 0.1772(4) 0.1834(5) 0.114(2) Uani 1 1 d . U
H55A H 0.595059 0.152691 0.134651 0.171 Uiso 1 1 calc GR .
H55B H 0.514711 0.123870 0.203913 0.171 Uiso 1 1 calc GR .
H55C H 0.631111 0.213470 0.225743 0.171 Uiso 1 1 calc GR .
C56 C 0.5095(3) 0.2414(2) 0.1618(3) 0.0566(10) Uani 1 1 d . .
C57 C 0.4049(3) 0.2292(3) 0.1866(3) 0.0757(14) Uani 1 1 d . .
H57 H 0.370559 0.177446 0.213403 0.091 Uiso 1 1 calc R .
C58 C 0.3471(3) 0.2886(2) 0.1746(2) 0.0469(8) Uani 1 1 d . .
C59 C 0.2353(4) 0.2695(3) 0.2062(3) 0.0743(13) Uani 1 1 d . .
H59A H 0.232118 0.329624 0.233715 0.111 Uiso 1 1 calc GR .
H59B H 0.225894 0.226201 0.245056 0.111 Uiso 1 1 calc GR .
H59C H 0.175244 0.240281 0.160431 0.111 Uiso 1 1 calc GR .
C60 C 0.0187(3) 0.0349(2) -0.1062(3) 0.0534(9) Uani 1 1 d . .
H60A H -0.004046 0.021623 -0.165254 0.080 Uiso 1 1 calc GR .
H60B H -0.047675 0.010275 -0.078032 0.080 Uiso 1 1 calc GR .
H60C H 0.070698 0.003746 -0.094552 0.080 Uiso 1 1 calc GR .
C61 C 0.0763(2) 0.1417(2) -0.07639(19) 0.0373(6) Uani 1 1 d . .
C62 C 0.0297(3) 0.1880(2) -0.0196(2) 0.0472(8) Uani 1 1 d . .
H62 H -0.036805 0.150276 -0.000310 0.057 Uiso 1 1 calc R .
C63 C 0.0732(2) 0.2864(2) 0.01158(19) 0.0373(6) Uani 1 1 d . .
C64 C 0.0156(3) 0.3264(3) 0.0756(2) 0.0517(8) Uani 1 1 d . .
H64A H 0.069955 0.362622 0.123740 0.078 Uiso 1 1 calc GR .
H64B H -0.045230 0.274086 0.091398 0.078 Uiso 1 1 calc GR .
H64C H -0.015358 0.368578 0.053320 0.078 Uiso 1 1 calc GR .
N7 N 0.7821(5) 0.1043(5) 1.1021(6) 0.133(3) Uani 1 1 d . .
C65 C 0.6818(7) 0.0003(8) 0.9671(5) 0.172(4) Uani 1 1 d . .
H65A H 0.702485 -0.055752 0.959940 0.257 Uiso 1 1 calc GR .
H65B H 0.704348 0.034389 0.922048 0.257 Uiso 1 1 calc GR .
H65C H 0.600488 -0.020063 0.967468 0.257 Uiso 1 1 calc GR .
C66 C 0.7374(6) 0.0617(7) 1.0428(6) 0.115(3) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 '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'
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
Dy1 Dy1 Dy2 55.321(5) 2_665 .
Dy2 Dy1 Dy1 62.842(7) 2_665 2_665
Dy2 Dy1 Dy2 118.164(5) 2_665 .
O1 Dy1 Dy1 70.90(4) . 2_665
O1 Dy1 Dy2 111.78(4) . .
O1 Dy1 Dy2 41.21(4) . 2_665
O1 Dy1 O2 66.31(6) . .
O1 Dy1 N5 136.46(6) . .
O2 Dy1 Dy1 101.73(4) . 2_665
O2 Dy1 Dy2 41.67(4) . 2_665
O2 Dy1 Dy2 153.11(4) . .
O2 Dy1 N5 76.72(6) . .
O3 Dy1 Dy1 86.35(4) . 2_665
O3 Dy1 Dy2 143.18(4) . 2_665
O3 Dy1 Dy2 36.59(4) . .
O3 Dy1 O1 147.71(6) . .
O3 Dy1 O2 143.17(6) . .
O3 Dy1 N5 66.65(6) . .
O4 Dy1 Dy1 169.79(5) . 2_665
O4 Dy1 Dy2 116.61(5) . .
O4 Dy1 Dy2 124.78(5) . 2_665
O4 Dy1 O1 119.28(6) . .
O4 Dy1 O2 84.20(6) . .
O4 Dy1 O3 83.99(6) . .
O4 Dy1 O5 72.88(7) . .
O4 Dy1 O8 141.28(6) . .
O4 Dy1 O8 145.09(6) . 2_665
O4 Dy1 N5 77.00(7) . .
O5 Dy1 Dy1 109.28(4) . 2_665
O5 Dy1 Dy2 78.96(5) . .
O5 Dy1 Dy2 124.13(5) . 2_665
O5 Dy1 O1 83.01(6) . .
O5 Dy1 O2 125.63(6) . .
O5 Dy1 O3 83.33(6) . .
O5 Dy1 O8 141.41(6) . 2_665
O5 Dy1 N5 139.27(7) . .
O8 Dy1 Dy1 35.35(4) 2_665 2_665
O8 Dy1 Dy1 35.84(4) . 2_665
O8 Dy1 Dy2 40.20(4) 2_665 2_665
O8 Dy1 Dy2 84.13(4) 2_665 .
O8 Dy1 Dy2 34.16(4) . .
O8 Dy1 Dy2 91.51(4) . 2_665
O8 Dy1 O1 77.65(6) . .
O8 Dy1 O1 71.47(6) 2_665 .
O8 Dy1 O2 133.17(6) . .
O8 Dy1 O2 69.68(6) 2_665 .
O8 Dy1 O3 70.64(6) . .
O8 Dy1 O3 102.99(6) 2_665 .
O8 Dy1 O5 75.47(6) . .
O8 Dy1 O8 71.20(7) . 2_665
O8 Dy1 N5 74.79(6) 2_665 .
O8 Dy1 N5 116.12(6) . .
N5 Dy1 Dy1 96.13(5) . 2_665
N5 Dy1 Dy2 90.96(5) . .
N5 Dy1 Dy2 95.52(5) . 2_665
Dy1 Dy2 Dy1 61.835(4) 2_665 .
O1 Dy2 Dy1 42.32(4) 2_665 2_665
O1 Dy2 Dy1 70.57(4) 2_665 .
O1 Dy2 O2 67.86(6) 2_665 2_665
O1 Dy2 O3 78.85(6) 2_665 .
O1 Dy2 N1 66.92(7) 2_665 2_665
O1 Dy2 N3 107.67(7) 2_665 2_665
O2 Dy2 Dy1 42.65(4) 2_665 2_665
O2 Dy2 Dy1 101.69(4) 2_665 .
O2 Dy2 O3 134.59(6) 2_665 .
O2 Dy2 N1 110.06(7) 2_665 2_665
O2 Dy2 N3 65.72(7) 2_665 2_665
O3 Dy2 Dy1 91.99(4) . 2_665
O3 Dy2 Dy1 36.05(4) . .
O3 Dy2 N1 82.31(6) . 2_665
O3 Dy2 N3 157.77(7) . 2_665
O6 Dy2 Dy1 171.51(5) . 2_665
O6 Dy2 Dy1 111.92(5) . .
O6 Dy2 O1 143.36(6) . 2_665
O6 Dy2 O2 140.03(6) . 2_665
O6 Dy2 O3 84.40(6) . .
O6 Dy2 O7 74.38(7) . .
O6 Dy2 O8 130.65(6) . .
O6 Dy2 N1 78.76(7) . 2_665
O6 Dy2 N3 78.01(7) . 2_665
O7 Dy2 Dy1 92.92(5) . .
O7 Dy2 Dy1 99.59(5) . 2_665
O7 Dy2 O1 141.90(6) . 2_665
O7 Dy2 O2 83.15(6) . 2_665
O7 Dy2 O3 108.13(6) . .
O7 Dy2 O8 74.53(6) . .
O7 Dy2 N1 149.84(7) . 2_665
O7 Dy2 N3 80.23(7) . 2_665
O8 Dy2 Dy1 40.94(4) . 2_665
O8 Dy2 Dy1 34.28(4) . .
O8 Dy2 O1 73.02(6) . 2_665
O8 Dy2 O2 71.06(6) . 2_665
O8 Dy2 O3 70.22(6) . .
O8 Dy2 N1 134.91(7) . 2_665
O8 Dy2 N3 131.89(7) . 2_665
N1 Dy2 Dy1 108.43(5) 2_665 2_665
N1 Dy2 Dy1 109.84(5) 2_665 .
N1 Dy2 N3 81.02(7) 2_665 2_665
N3 Dy2 Dy1 166.15(5) 2_665 .
N3 Dy2 Dy1 107.19(5) 2_665 2_665
Dy2 O1 Dy1 96.48(6) 2_665 .
C8 O1 Dy1 143.16(16) . .
C8 O1 Dy2 119.69(15) . 2_665
Dy2 O2 Dy1 95.68(6) 2_665 .
C26 O2 Dy1 139.42(16) . .
C26 O2 Dy2 123.55(16) . 2_665
Dy1 O3 Dy2 107.36(6) . .
C44 O3 Dy1 117.85(15) . .
C44 O3 Dy2 126.46(15) . .
C56 O4 Dy1 137.5(2) . .
C58 O5 Dy1 136.2(2) . .
C61 O6 Dy2 135.43(17) . .
C63 O7 Dy2 135.68(18) . .
Dy1 O8 Dy1 108.80(7) . 2_665
Dy1 O8 H8 112.3 . .
Dy1 O8 H8 112.3 2_665 .
Dy2 O8 Dy1 111.56(6) . .
Dy2 O8 Dy1 98.86(6) . 2_665
Dy2 O8 H8 112.3 . .
C1 N1 Dy2 126.6(2) . 2_665
C1 N1 C9 118.0(2) . .
C9 N1 Dy2 113.66(16) . 2_665
C10 N2 C5 118.5(3) . .
C19 N3 Dy2 127.3(2) . 2_665
C19 N3 C27 117.2(2) . .
C27 N3 Dy2 115.37(17) . 2_665
C28 N4 C23 117.6(3) . .
C37 N5 Dy1 127.91(17) . .
C37 N5 C45 118.3(2) . .
C45 N5 Dy1 113.01(16) . .
C46 N6 C41 119.2(3) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(3) . .
C2 C1 H1 118.3 . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(3) . .
C3 C2 H2 120.3 . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(3) . .
C4 C3 H3 119.9 . .
C3 C4 C5 123.7(3) . .
C3 C4 C9 117.0(3) . .
C5 C4 C9 119.3(3) . .
C4 C5 N2 117.4(3) . .
C6 C5 N2 123.0(3) . .
C6 C5 C4 119.5(2) . .
C5 C6 H6 119.4 . .
C5 C6 C7 121.3(3) . .
C7 C6 H6 119.4 . .
C6 C7 H7 119.3 . .
C8 C7 C6 121.4(3) . .
C8 C7 H7 119.3 . .
O1 C8 C7 124.5(2) . .
O1 C8 C9 117.5(2) . .
C7 C8 C9 117.9(2) . .
N1 C9 C4 122.1(2) . .
N1 C9 C8 117.4(2) . .
C4 C9 C8 120.5(3) . .
N2 C10 H10 118.8 . .
N2 C10 C11 122.5(3) . .
C11 C10 H10 118.8 . .
C12 C11 C10 120.6(4) . .
C12 C11 C16 117.8(3) . .
C16 C11 C10 121.7(3) . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.2(4) . .
C13 C12 H12 120.4 . .
C12 C13 H13 119.1 . .
C14 C13 C12 121.7(4) . .
C14 C13 H13 119.1 . .
C13 C14 C17 119.1(4) . .
C15 C14 C13 118.2(4) . .
C15 C14 C17 122.7(4) . .
C14 C15 H15 119.3 . .
C14 C15 C16 121.4(4) . .
C16 C15 H15 119.3 . .
C11 C16 C15 121.5(4) . .
C11 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C14 C17 H17A 108.8 . .
C14 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C18 C17 C14 113.9(4) . .
C18 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 H19 117.9 . .
N3 C19 C20 124.2(3) . .
C20 C19 H19 117.9 . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.5(3) . .
C21 C20 H20 120.2 . .
C20 C21 H21 120.3 . .
C20 C21 C22 119.4(3) . .
C22 C21 H21 120.3 . .
C21 C22 C23 123.5(3) . .
C27 C22 C21 117.5(3) . .
C27 C22 C23 119.0(3) . .
N4 C23 C22 118.0(3) . .
C24 C23 N4 123.2(3) . .
C24 C23 C22 118.8(3) . .
C23 C24 H24 118.6 . .
C23 C24 C25 122.9(3) . .
C25 C24 H24 118.6 . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.0(3) . .
C26 C25 H25 120.0 . .
O2 C26 C25 123.4(2) . .
O2 C26 C27 118.9(2) . .
C25 C26 C27 117.6(2) . .
N3 C27 C22 122.3(2) . .
N3 C27 C26 116.2(2) . .
C22 C27 C26 121.5(2) . .
N4 C28 H28 118.3 . .
N4 C28 C29 123.4(3) . .
C29 C28 H28 118.3 . .
C30 C29 C28 118.8(3) . .
C34 C29 C28 121.8(3) . .
C34 C29 C30 119.4(3) . .
C29 C30 H30 120.1 . .
C29 C30 C31 119.8(3) . .
C31 C30 H30 120.1 . .
C30 C31 H31 119.4 . .
C32 C31 C30 121.3(3) . .
C32 C31 H31 119.4 . .
C31 C32 C35 120.2(3) . .
C33 C32 C31 118.3(3) . .
C33 C32 C35 121.4(3) . .
C32 C33 H33 119.6 . .
C32 C33 C34 120.8(3) . .
C34 C33 H33 119.6 . .
C29 C34 C33 120.3(3) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C32 C35 H35A 109.2 . .
C32 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C36 C35 C32 112.1(3) . .
C36 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 H37 118.4 . .
N5 C37 C38 123.3(2) . .
C38 C37 H37 118.4 . .
C37 C38 H38 120.5 . .
C39 C38 C37 118.9(3) . .
C39 C38 H38 120.5 . .
C38 C39 H39 120.2 . .
C38 C39 C40 119.7(2) . .
C40 C39 H39 120.2 . .
C39 C40 C41 123.2(2) . .
C39 C40 C45 117.6(2) . .
C45 C40 C41 119.1(2) . .
N6 C41 C40 116.4(2) . .
C42 C41 N6 124.7(2) . .
C42 C41 C40 118.9(2) . .
C41 C42 H42 119.0 . .
C41 C42 C43 121.9(2) . .
C43 C42 H42 119.0 . .
C42 C43 H43 119.6 . .
C44 C43 C42 120.7(2) . .
C44 C43 H43 119.6 . .
O3 C44 C43 123.1(2) . .
O3 C44 C45 119.0(2) . .
C43 C44 C45 118.0(2) . .
N5 C45 C40 122.1(2) . .
N5 C45 C44 116.9(2) . .
C40 C45 C44 121.0(2) . .
N6 C46 H46 119.0 . .
N6 C46 C47 122.0(3) . .
C47 C46 H46 119.0 . .
C48 C47 C46 121.6(3) . .
C48 C47 C52 118.8(3) . .
C52 C47 C46 119.6(3) . .
C47 C48 H48 119.8 . .
C49 C48 C47 120.4(3) . .
C49 C48 H48 119.8 . .
C48 C49 H49 119.8 . .
C48 C49 C50 120.4(4) . .
C50 C49 H49 119.8 . .
C49 C50 C53 120.1(4) . .
C51 C50 C49 118.7(3) . .
C51 C50 C53 121.2(4) . .
C50 C51 H51 119.5 . .
C50 C51 C52 120.9(3) . .
C52 C51 H51 119.5 . .
C47 C52 H52 119.6 . .
C51 C52 C47 120.7(4) . .
C51 C52 H52 119.6 . .
C50 C53 H53A 108.6 . .
C50 C53 H53B 108.6 . .
H53A C53 H53B 107.6 . .
C54 C53 C50 114.6(3) . .
C54 C53 H53A 108.6 . .
C54 C53 H53B 108.6 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
C56 C55 H55C 109.5 . .
O4 C56 C55 116.0(3) . .
O4 C56 C57 124.7(3) . .
C57 C56 C55 119.3(3) . .
C56 C57 H57 118.1 . .
C56 C57 C58 123.9(3) . .
C58 C57 H57 118.1 . .
O5 C58 C57 124.1(3) . .
O5 C58 C59 117.0(3) . .
C57 C58 C59 118.9(3) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
O6 C61 C60 115.8(3) . .
O6 C61 C62 124.8(3) . .
C62 C61 C60 119.5(3) . .
C61 C62 H62 117.4 . .
C61 C62 C63 125.1(3) . .
C63 C62 H62 117.4 . .
O7 C63 C62 124.2(3) . .
O7 C63 C64 116.6(3) . .
C62 C63 C64 119.2(3) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
N7 C66 C65 175.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.8097(3) 2_665
Dy1 Dy2 3.5537(3) 2_665
Dy1 Dy2 3.8450(3) .
Dy1 O1 2.4078(17) .
Dy1 O2 2.4197(19) .
Dy1 O3 2.3709(17) .
Dy1 O4 2.2786(17) .
Dy1 O5 2.3287(19) .
Dy1 O8 2.3567(16) 2_665
Dy1 O8 2.3285(16) .
Dy1 N5 2.541(2) .
Dy2 O1 2.3561(18) 2_665
Dy2 O2 2.3741(17) 2_665
Dy2 O3 2.4012(16) .
Dy2 O6 2.3000(18) .
Dy2 O7 2.3150(19) .
Dy2 O8 2.3215(17) .
Dy2 N1 2.507(2) 2_665
Dy2 N3 2.559(2) 2_665
O1 C8 1.333(3) .
O2 C26 1.313(3) .
O3 C44 1.338(3) .
O4 C56 1.254(4) .
O5 C58 1.250(3) .
O6 C61 1.269(3) .
O7 C63 1.260(3) .
O8 H8 1.0000 .
N1 C1 1.321(4) .
N1 C9 1.369(4) .
N2 C5 1.428(3) .
N2 C10 1.245(4) .
N3 C19 1.302(4) .
N3 C27 1.392(3) .
N4 C23 1.428(4) .
N4 C28 1.260(4) .
N5 C37 1.324(3) .
N5 C45 1.372(3) .
N6 C41 1.416(3) .
N6 C46 1.279(4) .
C1 H1 0.9500 .
C1 C2 1.399(4) .
C2 H2 0.9500 .
C2 C3 1.346(5) .
C3 H3 0.9500 .
C3 C4 1.410(4) .
C4 C5 1.412(4) .
C4 C9 1.419(3) .
C5 C6 1.374(4) .
C6 H6 0.9500 .
C6 C7 1.413(4) .
C7 H7 0.9500 .
C7 C8 1.374(4) .
C8 C9 1.439(4) .
C10 H10 0.9500 .
C10 C11 1.473(4) .
C11 C12 1.376(5) .
C11 C16 1.386(5) .
C12 H12 0.9500 .
C12 C13 1.431(6) .
C13 H13 0.9500 .
C13 C14 1.361(6) .
C14 C15 1.352(6) .
C14 C17 1.531(5) .
C15 H15 0.9500 .
C15 C16 1.389(5) .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.469(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19 0.9500 .
C19 C20 1.408(4) .
C20 H20 0.9500 .
C20 C21 1.347(4) .
C21 H21 0.9500 .
C21 C22 1.420(4) .
C22 C23 1.427(4) .
C22 C27 1.405(4) .
C23 C24 1.359(4) .
C24 H24 0.9500 .
C24 C25 1.405(4) .
C25 H25 0.9500 .
C25 C26 1.397(4) .
C26 C27 1.429(4) .
C28 H28 0.9500 .
C28 C29 1.463(4) .
C29 C30 1.384(4) .
C29 C34 1.379(5) .
C30 H30 0.9500 .
C30 C31 1.399(5) .
C31 H31 0.9500 .
C31 C32 1.385(5) .
C32 C33 1.380(5) .
C32 C35 1.515(4) .
C33 H33 0.9500 .
C33 C34 1.404(5) .
C34 H34 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.483(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37 0.9500 .
C37 C38 1.407(4) .
C38 H38 0.9500 .
C38 C39 1.371(4) .
C39 H39 0.9500 .
C39 C40 1.413(4) .
C40 C41 1.430(4) .
C40 C45 1.413(3) .
C41 C42 1.373(4) .
C42 H42 0.9500 .
C42 C43 1.413(3) .
C43 H43 0.9500 .
C43 C44 1.386(3) .
C44 C45 1.431(4) .
C46 H46 0.9500 .
C46 C47 1.460(4) .
C47 C48 1.389(5) .
C47 C52 1.391(4) .
C48 H48 0.9500 .
C48 C49 1.381(4) .
C49 H49 0.9500 .
C49 C50 1.413(5) .
C50 C51 1.367(6) .
C50 C53 1.524(5) .
C51 H51 0.9500 .
C51 C52 1.385(5) .
C52 H52 0.9500 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.503(6) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C55 C56 1.509(5) .
C56 C57 1.387(5) .
C57 H57 0.9500 .
C57 C58 1.400(5) .
C58 C59 1.505(5) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C60 C61 1.519(4) .
C61 C62 1.388(4) .
C62 H62 0.9500 .
C62 C63 1.405(4) .
C63 C64 1.511(4) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
N7 C66 1.096(11) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C65 C66 1.426(12) .
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
Dy1 O1 C8 C7 -6.7(4) .
Dy1 O1 C8 C9 172.59(17) .
Dy1 O2 C26 C25 21.3(4) .
Dy1 O2 C26 C27 -159.99(18) .
Dy1 O3 C44 C43 155.85(19) .
Dy1 O3 C44 C45 -25.3(3) .
Dy1 O4 C56 C55 177.1(4) .
Dy1 O4 C56 C57 -4.1(7) .
Dy1 O5 C58 C57 7.2(6) .
Dy1 O5 C58 C59 -172.8(3) .
Dy1 N5 C37 C38 168.2(2) .
Dy1 N5 C45 C40 -167.47(18) .
Dy1 N5 C45 C44 13.8(2) .
Dy2 O1 C8 C7 161.10(19) 2_665
Dy2 O1 C8 C9 -19.6(3) 2_665
Dy2 O2 C26 C25 -175.6(2) 2_665
Dy2 O2 C26 C27 3.2(3) 2_665
Dy2 O3 C44 C43 -60.0(3) .
Dy2 O3 C44 C45 118.8(2) .
Dy2 O6 C61 C60 172.0(2) .
Dy2 O6 C61 C62 -7.6(5) .
Dy2 O7 C63 C62 0.3(5) .
Dy2 O7 C63 C64 -179.2(2) .
Dy2 N1 C1 C2 164.3(2) 2_665
Dy2 N1 C9 C4 -165.25(18) 2_665
Dy2 N1 C9 C8 14.4(3) 2_665
Dy2 N3 C19 C20 -176.4(2) 2_665
Dy2 N3 C27 C22 177.9(2) 2_665
Dy2 N3 C27 C26 -3.7(3) 2_665
O1 C8 C9 N1 2.2(3) .
O1 C8 C9 C4 -178.2(2) .
O2 C26 C27 N3 0.7(4) .
O2 C26 C27 C22 179.2(2) .
O3 C44 C45 N5 6.2(3) .
O3 C44 C45 C40 -172.5(2) .
O4 C56 C57 C58 -3.1(8) .
O6 C61 C62 C63 0.8(6) .
N1 C1 C2 C3 -1.3(5) .
N2 C5 C6 C7 179.9(3) .
N2 C10 C11 C12 -168.1(4) .
N2 C10 C11 C16 10.8(5) .
N3 C19 C20 C21 0.3(6) .
N4 C23 C24 C25 179.8(3) .
N4 C28 C29 C30 156.2(3) .
N4 C28 C29 C34 -20.8(5) .
N5 C37 C38 C39 -1.2(4) .
N6 C41 C42 C43 -178.0(2) .
N6 C46 C47 C48 -4.4(4) .
N6 C46 C47 C52 175.3(3) .
C1 N1 C9 C4 0.6(4) .
C1 N1 C9 C8 -179.8(2) .
C1 C2 C3 C4 1.0(5) .
C2 C3 C4 C5 178.5(3) .
C2 C3 C4 C9 0.0(4) .
C3 C4 C5 N2 1.0(4) .
C3 C4 C5 C6 179.1(3) .
C3 C4 C9 N1 -0.9(4) .
C3 C4 C9 C8 179.6(2) .
C4 C5 C6 C7 1.8(4) .
C5 N2 C10 C11 -177.8(3) .
C5 C4 C9 N1 -179.4(2) .
C5 C4 C9 C8 1.0(4) .
C5 C6 C7 C8 0.4(4) .
C6 C7 C8 O1 177.4(2) .
C6 C7 C8 C9 -1.9(4) .
C7 C8 C9 N1 -178.5(2) .
C7 C8 C9 C4 1.1(3) .
C9 N1 C1 C2 0.5(4) .
C9 C4 C5 N2 179.4(2) .
C9 C4 C5 C6 -2.5(4) .
C10 N2 C5 C4 -121.2(3) .
C10 N2 C5 C6 60.8(4) .
C10 C11 C12 C13 177.8(4) .
C10 C11 C16 C15 178.6(3) .
C11 C12 C13 C14 4.7(7) .
C12 C11 C16 C15 -2.5(6) .
C12 C13 C14 C15 -4.2(7) .
C12 C13 C14 C17 176.3(4) .
C13 C14 C15 C16 0.4(6) .
C13 C14 C17 C18 -53.4(6) .
C14 C15 C16 C11 3.0(6) .
C15 C14 C17 C18 127.1(5) .
C16 C11 C12 C13 -1.2(6) .
C17 C14 C15 C16 179.9(4) .
C19 N3 C27 C22 2.1(4) .
C19 N3 C27 C26 -179.5(3) .
C19 C20 C21 C22 -0.2(5) .
C20 C21 C22 C23 -176.3(3) .
C20 C21 C22 C27 1.1(5) .
C21 C22 C23 N4 0.6(4) .
C21 C22 C23 C24 -177.9(3) .
C21 C22 C27 N3 -2.1(4) .
C21 C22 C27 C26 179.6(3) .
C22 C23 C24 C25 -1.8(4) .
C23 N4 C28 C29 179.4(3) .
C23 C22 C27 N3 175.5(3) .
C23 C22 C27 C26 -2.9(4) .
C23 C24 C25 C26 -3.2(5) .
C24 C25 C26 O2 -176.2(3) .
C24 C25 C26 C27 5.0(4) .
C25 C26 C27 N3 179.6(2) .
C25 C26 C27 C22 -2.0(4) .
C27 N3 C19 C20 -1.2(5) .
C27 C22 C23 N4 -176.8(3) .
C27 C22 C23 C24 4.8(4) .
C28 N4 C23 C22 131.0(3) .
C28 N4 C23 C24 -50.7(4) .
C28 C29 C30 C31 -172.9(3) .
C28 C29 C34 C33 173.4(3) .
C29 C30 C31 C32 -1.8(5) .
C30 C29 C34 C33 -3.6(5) .
C30 C31 C32 C33 -1.4(5) .
C30 C31 C32 C35 176.5(3) .
C31 C32 C33 C34 2.0(5) .
C31 C32 C35 C36 -97.5(5) .
C32 C33 C34 C29 0.5(6) .
C33 C32 C35 C36 80.2(5) .
C34 C29 C30 C31 4.2(5) .
C35 C32 C33 C34 -175.8(3) .
C37 N5 C45 C40 3.5(3) .
C37 N5 C45 C44 -175.2(2) .
C37 C38 C39 C40 1.4(4) .
C38 C39 C40 C41 178.4(3) .
C38 C39 C40 C45 0.8(4) .
C39 C40 C41 N6 1.4(4) .
C39 C40 C41 C42 179.4(2) .
C39 C40 C45 N5 -3.3(4) .
C39 C40 C45 C44 175.4(2) .
C40 C41 C42 C43 4.2(4) .
C41 N6 C46 C47 -178.1(2) .
C41 C40 C45 N5 179.0(2) .
C41 C40 C45 C44 -2.3(4) .
C41 C42 C43 C44 0.0(4) .
C42 C43 C44 O3 173.6(2) .
C42 C43 C44 C45 -5.3(4) .
C43 C44 C45 N5 -174.9(2) .
C43 C44 C45 C40 6.4(3) .
C45 N5 C37 C38 -1.2(4) .
C45 C40 C41 N6 179.0(2) .
C45 C40 C41 C42 -3.0(4) .
C46 N6 C41 C40 -146.4(3) .
C46 N6 C41 C42 35.7(4) .
C46 C47 C48 C49 -178.6(3) .
C46 C47 C52 C51 -179.8(3) .
C47 C48 C49 C50 -1.6(5) .
C48 C47 C52 C51 0.0(5) .
C48 C49 C50 C51 -0.2(5) .
C48 C49 C50 C53 -180.0(3) .
C49 C50 C51 C52 1.8(5) .
C49 C50 C53 C54 -59.2(5) .
C50 C51 C52 C47 -1.7(5) .
C51 C50 C53 C54 121.0(5) .
C52 C47 C48 C49 1.7(5) .
C53 C50 C51 C52 -178.4(4) .
C55 C56 C57 C58 175.6(5) .
C56 C57 C58 O5 1.5(8) .
C56 C57 C58 C59 -178.5(5) .
C60 C61 C62 C63 -178.7(3) .
C61 C62 C63 O7 2.7(6) .
C61 C62 C63 C64 -177.8(3) .
