#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:27:34 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058612.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_7058612
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 Er4 N12 O16, 2(C2 H3 N)'
_chemical_formula_sum            'C132 H126 Er4 N14 O16'
_chemical_formula_weight         2833.50
_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                99.075(2)
_cell_angle_beta                 93.174(4)
_cell_angle_gamma                111.225(4)
_cell_formula_units_Z            1
_cell_length_a                   12.890(3)
_cell_length_b                   15.336(3)
_cell_length_c                   16.618(3)
_cell_measurement_reflns_used    8980
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3001.2(11)
_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 0.987
_diffrn_measured_fraction_theta_max 0.973
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.973
_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            38475
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         3.012
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.171
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13537
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0266
_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)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11372
_reflns_number_total             13537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02872b2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7058609--7058615.cif.'
_cod_database_code               7058612
_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   0.692
_shelx_estimated_absorpt_t_min   0.601
_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. Uiso/Uaniso restraints and constraints
C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 O8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B), C53(H53A,H53B)
3.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)
3.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
Er1 Er 0.53157(2) 0.42003(2) 0.06452(2) 0.01969(4) Uani 1 1 d . .
Er2 Er 0.28532(2) 0.33919(2) -0.10329(2) 0.02120(4) Uani 1 1 d . .
O1 O 0.55097(16) 0.56574(13) 0.15060(11) 0.0242(4) Uani 1 1 d . .
O2 O 0.72031(16) 0.51429(13) 0.12356(11) 0.0261(4) Uani 1 1 d . .
O3 O 0.42142(15) 0.29236(13) -0.04015(11) 0.0230(4) Uani 1 1 d . .
O4 O 0.56173(17) 0.30416(14) 0.12002(12) 0.0309(4) Uani 1 1 d . .
O5 O 0.38306(17) 0.35864(14) 0.13756(12) 0.0287(4) Uani 1 1 d . .
O6 O 0.16907(17) 0.18500(13) -0.10718(12) 0.0304(4) Uani 1 1 d . .
O7 O 0.16117(17) 0.34842(14) -0.01175(12) 0.0302(4) Uani 1 1 d . .
O8 O 0.38966(15) 0.45563(12) 0.00595(10) 0.0201(4) Uani 1 1 d . .
H8 H 0.342055 0.470782 0.047191 0.024 Uiso 1 1 calc R .
N1 N 0.6712(2) 0.74426(16) 0.22951(14) 0.0262(5) Uani 1 1 d . .
N2 N 0.3579(2) 0.7523(2) 0.37677(16) 0.0398(6) Uani 1 1 d . .
N3 N 0.8819(2) 0.67754(18) 0.20102(15) 0.0322(5) Uani 1 1 d . .
N4 N 1.0718(2) 0.4984(2) 0.32561(16) 0.0368(6) Uani 1 1 d . .
N5 N 0.6464(2) 0.36243(16) -0.03237(13) 0.0240(5) Uani 1 1 d . .
N6 N 0.6343(2) 0.07538(17) -0.21205(15) 0.0312(5) Uani 1 1 d . .
C1 C 0.7313(3) 0.8319(2) 0.27013(19) 0.0373(7) Uani 1 1 d . .
H1 H 0.806249 0.861525 0.258979 0.045 Uiso 1 1 calc R .
C2 C 0.6897(3) 0.8829(2) 0.3286(2) 0.0418(8) Uani 1 1 d . .
H2 H 0.736160 0.945229 0.356577 0.050 Uiso 1 1 calc R .
C3 C 0.5830(3) 0.8426(2) 0.34482(18) 0.0361(7) Uani 1 1 d . .
H3 H 0.553716 0.876835 0.383892 0.043 Uiso 1 1 calc R .
C4 C 0.5149(3) 0.7496(2) 0.30372(17) 0.0293(6) Uani 1 1 d . .
C5 C 0.4031(3) 0.7020(2) 0.31813(17) 0.0320(6) Uani 1 1 d . .
C6 C 0.3426(3) 0.6122(2) 0.27421(18) 0.0329(7) Uani 1 1 d . .
H6 H 0.266726 0.581171 0.282821 0.039 Uiso 1 1 calc R .
C7 C 0.3901(2) 0.5648(2) 0.21655(16) 0.0279(6) Uani 1 1 d . .
H7 H 0.345747 0.502572 0.187139 0.033 Uiso 1 1 calc R .
C8 C 0.4997(2) 0.60714(19) 0.20220(15) 0.0239(6) Uani 1 1 d . .
C9 C 0.5628(2) 0.7020(2) 0.24592(16) 0.0258(6) Uani 1 1 d . .
C10 C 0.3244(3) 0.7167(3) 0.43740(19) 0.0399(8) Uani 1 1 d . .
H10 H 0.332334 0.658808 0.443573 0.048 Uiso 1 1 calc R .
C11 C 0.2726(3) 0.7616(3) 0.5001(2) 0.0444(8) Uani 1 1 d . .
C12 C 0.2563(4) 0.7300(4) 0.5736(3) 0.0663(12) Uani 1 1 d . .
H12 H 0.275722 0.678122 0.583421 0.080 Uiso 1 1 calc R .
C13 C 0.2098(4) 0.7762(4) 0.6343(2) 0.0669(12) Uani 1 1 d . U
H13 H 0.203817 0.758077 0.686422 0.080 Uiso 1 1 calc R .
C14 C 0.1736(4) 0.8462(3) 0.6190(3) 0.0572(10) Uani 1 1 d . U
C15 C 0.1888(3) 0.8751(3) 0.5464(2) 0.0566(10) Uani 1 1 d . .
H15 H 0.163514 0.923323 0.534965 0.068 Uiso 1 1 calc R .
C16 C 0.2407(3) 0.8357(3) 0.4879(2) 0.0471(9) Uani 1 1 d . .
H16 H 0.254396 0.860240 0.438830 0.057 Uiso 1 1 calc R .
C17 C 0.1169(4) 0.8893(3) 0.6842(3) 0.0722(14) Uani 1 1 d . .
H17A H 0.173334 0.926069 0.732174 0.087 Uiso 1 1 calc R .
H17B H 0.090041 0.934218 0.661372 0.087 Uiso 1 1 calc R .
C18 C 0.0221(4) 0.8178(3) 0.7118(3) 0.0775(15) Uani 1 1 d . .
H18A H -0.035137 0.782116 0.664927 0.116 Uiso 1 1 calc GR .
H18B H -0.010153 0.849829 0.753250 0.116 Uiso 1 1 calc GR .
H18C H 0.048255 0.773867 0.735727 0.116 Uiso 1 1 calc GR .
C19 C 0.9626(3) 0.7567(2) 0.2382(2) 0.0405(8) Uani 1 1 d . .
H19 H 0.957334 0.815337 0.231396 0.049 Uiso 1 1 calc R .
C20 C 1.0569(3) 0.7600(2) 0.2878(2) 0.0407(8) Uani 1 1 d . .
H20 H 1.113006 0.819577 0.313282 0.049 Uiso 1 1 calc R .
C21 C 1.0666(3) 0.6781(2) 0.2988(2) 0.0371(7) Uani 1 1 d . .
H21 H 1.129609 0.679549 0.332263 0.045 Uiso 1 1 calc R .
C22 C 0.9821(3) 0.5895(2) 0.26020(18) 0.0318(6) Uani 1 1 d . .
C23 C 0.9823(3) 0.4994(2) 0.27129(18) 0.0321(6) Uani 1 1 d . .
C24 C 0.8991(3) 0.4191(2) 0.22904(18) 0.0323(6) Uani 1 1 d . .
H24 H 0.900305 0.359056 0.235704 0.039 Uiso 1 1 calc R .
C25 C 0.8113(3) 0.4207(2) 0.17593(18) 0.0309(6) Uani 1 1 d . .
H25 H 0.757298 0.362848 0.145289 0.037 Uiso 1 1 calc R .
C26 C 0.8039(2) 0.5075(2) 0.16842(16) 0.0255(6) Uani 1 1 d . .
C27 C 0.8921(2) 0.5926(2) 0.21044(17) 0.0281(6) Uani 1 1 d . .
C28 C 1.0457(3) 0.4469(2) 0.37926(19) 0.0363(7) Uani 1 1 d . .
H28 H 0.968544 0.411639 0.381171 0.044 Uiso 1 1 calc R .
C29 C 1.1283(3) 0.4389(2) 0.4386(2) 0.0376(7) Uani 1 1 d . .
C30 C 1.0956(3) 0.4114(3) 0.5118(2) 0.0439(8) Uani 1 1 d . .
H30 H 1.018837 0.391175 0.520387 0.053 Uiso 1 1 calc R .
C31 C 1.1759(3) 0.4135(3) 0.5729(2) 0.0492(9) Uani 1 1 d . .
H31 H 1.153204 0.396718 0.623577 0.059 Uiso 1 1 calc R .
C32 C 1.2875(3) 0.4393(3) 0.5613(2) 0.0434(8) Uani 1 1 d . .
C33 C 1.3176(3) 0.4613(3) 0.4863(2) 0.0518(9) Uani 1 1 d . .
H33 H 1.393457 0.476815 0.476234 0.062 Uiso 1 1 calc R .
C34 C 1.2388(3) 0.4611(3) 0.4247(2) 0.0464(9) Uani 1 1 d . .
H34 H 1.261282 0.476277 0.373514 0.056 Uiso 1 1 calc R .
C35 C 1.3741(4) 0.4463(3) 0.6298(2) 0.0571(11) Uani 1 1 d . .
H35A H 1.336602 0.406414 0.669002 0.069 Uiso 1 1 calc R .
H35B H 1.428999 0.421201 0.606535 0.069 Uiso 1 1 calc R .
C36 C 1.4343(4) 0.5463(3) 0.6743(3) 0.0737(14) Uani 1 1 d . .
H36A H 1.473845 0.585590 0.636051 0.111 Uiso 1 1 calc GR .
H36B H 1.488530 0.547736 0.718690 0.111 Uiso 1 1 calc GR .
H36C H 1.380188 0.571449 0.697421 0.111 Uiso 1 1 calc GR .
C37 C 0.7557(2) 0.4017(2) -0.03634(17) 0.0271(6) Uani 1 1 d . .
H37 H 0.796008 0.464400 -0.006241 0.033 Uiso 1 1 calc R .
C38 C 0.8147(3) 0.3552(2) -0.08278(19) 0.0333(7) Uani 1 1 d . .
H38 H 0.892593 0.386635 -0.085335 0.040 Uiso 1 1 calc R .
C39 C 0.7581(3) 0.2635(2) -0.12445(18) 0.0325(7) Uani 1 1 d . .
H39 H 0.797337 0.230187 -0.154608 0.039 Uiso 1 1 calc R .
C40 C 0.6414(2) 0.21871(19) -0.12250(16) 0.0260(6) Uani 1 1 d . .
C41 C 0.5758(3) 0.1247(2) -0.16632(17) 0.0278(6) Uani 1 1 d . .
C42 C 0.4636(3) 0.0871(2) -0.15955(17) 0.0292(6) Uani 1 1 d . .
H42 H 0.420773 0.023112 -0.185489 0.035 Uiso 1 1 calc R .
C43 C 0.4098(2) 0.1413(2) -0.11485(17) 0.0270(6) Uani 1 1 d . .
H43 H 0.331774 0.113071 -0.111181 0.032 Uiso 1 1 calc R .
C44 C 0.4693(2) 0.23490(18) -0.07640(15) 0.0229(5) Uani 1 1 d . .
C45 C 0.5885(2) 0.27248(19) -0.07661(16) 0.0228(5) Uani 1 1 d . .
C46 C 0.5856(3) 0.0185(2) -0.27918(18) 0.0341(7) Uani 1 1 d . .
H46 H 0.511539 0.011431 -0.298012 0.041 Uiso 1 1 calc R .
C47 C 0.6400(3) -0.0365(2) -0.32834(18) 0.0350(7) Uani 1 1 d . .
C48 C 0.7505(3) -0.0243(2) -0.3071(2) 0.0425(8) Uani 1 1 d . .
H48 H 0.792165 0.019767 -0.259023 0.051 Uiso 1 1 calc R .
C49 C 0.8005(4) -0.0756(3) -0.3553(2) 0.0523(10) Uani 1 1 d . .
H49 H 0.876669 -0.066011 -0.340576 0.063 Uiso 1 1 calc R .
C50 C 0.7394(4) -0.1422(2) -0.4263(2) 0.0520(10) Uani 1 1 d . .
C51 C 0.6291(4) -0.1559(3) -0.4453(2) 0.0541(10) Uani 1 1 d . .
H51 H 0.585858 -0.202464 -0.491589 0.065 Uiso 1 1 calc R .
C52 C 0.5800(4) -0.1029(3) -0.3979(2) 0.0473(9) Uani 1 1 d . .
H52 H 0.504136 -0.111905 -0.413027 0.057 Uiso 1 1 calc R .
C53 C 0.7946(5) -0.1989(3) -0.4794(3) 0.0744(14) Uani 1 1 d . .
H53A H 0.817492 -0.238469 -0.446104 0.089 Uiso 1 1 calc R .
H53B H 0.738497 -0.242494 -0.525315 0.089 Uiso 1 1 calc R .
C54 C 0.8955(4) -0.1384(4) -0.5143(3) 0.0731(14) Uani 1 1 d . .
H54A H 0.872975 -0.101701 -0.550030 0.110 Uiso 1 1 calc GR .
H54B H 0.927783 -0.179600 -0.546120 0.110 Uiso 1 1 calc GR .
H54C H 0.951556 -0.094698 -0.469337 0.110 Uiso 1 1 calc GR .
C55 C 0.5657(4) 0.1754(4) 0.1779(5) 0.113(3) Uani 1 1 d . .
H55A H 0.593116 0.152347 0.128225 0.169 Uiso 1 1 calc GR .
H55B H 0.512131 0.121072 0.196824 0.169 Uiso 1 1 calc GR .
H55C H 0.629033 0.209884 0.220894 0.169 Uiso 1 1 calc GR .
C56 C 0.5088(3) 0.2411(3) 0.1589(3) 0.0513(10) Uani 1 1 d . .
C57 C 0.4047(3) 0.2289(3) 0.1836(3) 0.0669(13) Uani 1 1 d . .
H57 H 0.369700 0.176452 0.209511 0.080 Uiso 1 1 calc R .
C58 C 0.3479(3) 0.2891(3) 0.1727(2) 0.0429(8) Uani 1 1 d . .
C59 C 0.2359(4) 0.2705(3) 0.2054(3) 0.0684(13) Uani 1 1 d . .
H59A H 0.232480 0.331070 0.231804 0.103 Uiso 1 1 calc GR .
H59B H 0.227546 0.228747 0.245545 0.103 Uiso 1 1 calc GR .
H59C H 0.175241 0.239728 0.159880 0.103 Uiso 1 1 calc GR .
C60 C 0.0228(3) 0.0367(2) -0.1058(3) 0.0498(9) Uani 1 1 d . .
H60A H -0.003675 0.023084 -0.164513 0.075 Uiso 1 1 calc GR .
H60B H -0.041159 0.011683 -0.075316 0.075 Uiso 1 1 calc GR .
H60C H 0.076320 0.006427 -0.096435 0.075 Uiso 1 1 calc GR .
C61 C 0.0800(3) 0.1442(2) -0.0762(2) 0.0345(7) Uani 1 1 d . .
C62 C 0.0335(3) 0.1909(2) -0.0196(2) 0.0434(8) Uani 1 1 d . .
H62 H -0.032623 0.153112 0.000068 0.052 Uiso 1 1 calc R .
C63 C 0.0761(3) 0.2894(2) 0.01099(19) 0.0346(7) Uani 1 1 d . .
C64 C 0.0188(3) 0.3294(3) 0.0749(2) 0.0480(9) Uani 1 1 d . .
H64A H 0.072889 0.364804 0.123601 0.072 Uiso 1 1 calc GR .
H64B H -0.042771 0.277156 0.090027 0.072 Uiso 1 1 calc GR .
H64C H -0.011031 0.372305 0.052760 0.072 Uiso 1 1 calc GR .
N7 N 0.7870(5) 0.1092(5) 1.1053(5) 0.117(2) Uani 1 1 d . .
C65 C 0.6849(7) 0.0023(7) 0.9677(5) 0.163(4) Uani 1 1 d . .
H65A H 0.709753 -0.051333 0.958258 0.244 Uiso 1 1 calc GR .
H65B H 0.702362 0.037608 0.922693 0.244 Uiso 1 1 calc GR .
H65C H 0.603771 -0.021737 0.970026 0.244 Uiso 1 1 calc GR .
C66 C 0.7417(5) 0.0646(6) 1.0440(5) 0.098(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'
Er Er -0.2586 4.9576 '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
Er1 Er1 Er2 55.415(9) 2_665 .
Er2 Er1 Er1 62.826(12) 2_665 2_665
Er2 Er1 Er2 118.240(8) 2_665 .
O1 Er1 Er1 70.81(5) . 2_665
O1 Er1 Er2 111.55(5) . .
O1 Er1 Er2 41.53(5) . 2_665
O1 Er1 O2 66.51(6) . .
O1 Er1 N5 136.73(7) . .
O2 Er1 Er1 101.73(4) . 2_665
O2 Er1 Er2 41.61(4) . 2_665
O2 Er1 Er2 153.29(4) . .
O2 Er1 N5 76.65(7) . .
O3 Er1 Er1 86.56(5) . 2_665
O3 Er1 Er2 143.45(4) . 2_665
O3 Er1 Er2 36.59(4) . .
O3 Er1 O1 147.38(6) . .
O3 Er1 O2 143.51(6) . .
O3 Er1 N5 67.08(7) . .
O4 Er1 Er1 169.40(5) . 2_665
O4 Er1 Er2 116.52(5) . .
O4 Er1 Er2 124.70(5) . 2_665
O4 Er1 O1 119.78(7) . .
O4 Er1 O2 84.04(7) . .
O4 Er1 O3 83.61(7) . .
O4 Er1 O5 73.38(7) . .
O4 Er1 O8 141.37(7) . .
O4 Er1 O8 144.59(7) . 2_665
O4 Er1 N5 76.06(7) . .
O5 Er1 Er1 109.41(5) . 2_665
O5 Er1 Er2 79.12(5) . .
O5 Er1 Er2 124.03(5) . 2_665
O5 Er1 O1 82.60(7) . .
O5 Er1 O2 125.25(7) . .
O5 Er1 O3 83.26(7) . .
O5 Er1 O8 141.40(6) . 2_665
O5 Er1 N5 139.29(7) . .
O8 Er1 Er1 35.34(4) 2_665 2_665
O8 Er1 Er1 36.06(4) . 2_665
O8 Er1 Er2 40.07(4) 2_665 2_665
O8 Er1 Er2 84.28(4) 2_665 .
O8 Er1 Er2 34.04(4) . .
O8 Er1 Er2 91.74(5) . 2_665
O8 Er1 O1 77.54(6) . .
O8 Er1 O1 71.50(6) 2_665 .
O8 Er1 O2 133.35(6) . .
O8 Er1 O2 69.69(6) 2_665 .
O8 Er1 O3 70.50(6) . .
O8 Er1 O3 103.38(6) 2_665 .
O8 Er1 O5 75.48(7) . .
O8 Er1 O8 71.39(7) . 2_665
O8 Er1 N5 75.09(7) 2_665 .
O8 Er1 N5 116.51(7) . .
N5 Er1 Er1 96.46(5) . 2_665
N5 Er1 Er2 91.33(5) . .
N5 Er1 Er2 95.47(5) . 2_665
Er1 Er2 Er1 61.760(7) 2_665 .
O1 Er2 Er1 42.15(4) 2_665 2_665
O1 Er2 Er1 70.27(5) 2_665 .
O1 Er2 O2 67.61(7) 2_665 2_665
O1 Er2 O3 78.87(7) 2_665 .
O1 Er2 N1 67.38(7) 2_665 2_665
O1 Er2 N3 108.36(7) 2_665 2_665
O2 Er2 Er1 42.48(5) 2_665 2_665
O2 Er2 Er1 101.52(5) 2_665 .
O2 Er2 O3 134.53(6) 2_665 .
O2 Er2 N1 110.29(7) 2_665 2_665
O2 Er2 N3 66.37(7) 2_665 2_665
O3 Er2 Er1 92.09(5) . 2_665
O3 Er2 Er1 36.12(4) . .
O3 Er2 N1 82.15(7) . 2_665
O3 Er2 N3 157.34(7) . 2_665
O6 Er2 Er1 171.25(5) . 2_665
O6 Er2 Er1 111.49(5) . .
O6 Er2 O1 143.25(7) . 2_665
O6 Er2 O2 140.76(7) . 2_665
O6 Er2 O3 83.74(7) . .
O6 Er2 O7 74.94(7) . .
O6 Er2 O8 130.24(7) . .
O6 Er2 N1 78.39(7) . 2_665
O6 Er2 N3 77.98(8) . 2_665
O7 Er2 Er1 93.19(5) . .
O7 Er2 Er1 99.25(5) . 2_665
O7 Er2 O1 141.40(7) . 2_665
O7 Er2 O2 82.84(7) . 2_665
O7 Er2 O3 108.46(7) . .
O7 Er2 O8 74.50(7) . .
O7 Er2 N1 149.80(8) . 2_665
O7 Er2 N3 79.70(8) . 2_665
O8 Er2 Er1 41.04(4) . 2_665
O8 Er2 Er1 34.12(4) . .
O8 Er2 O1 72.82(6) . 2_665
O8 Er2 O2 71.17(6) . 2_665
O8 Er2 O3 70.11(6) . .
O8 Er2 N1 134.97(7) . 2_665
O8 Er2 N3 132.35(7) . 2_665
N1 Er2 Er1 108.73(6) 2_665 2_665
N1 Er2 Er1 109.72(6) 2_665 .
N1 Er2 N3 81.15(8) 2_665 2_665
N3 Er2 Er1 166.47(6) 2_665 .
N3 Er2 Er1 107.74(6) 2_665 2_665
Er2 O1 Er1 96.32(7) 2_665 .
C8 O1 Er1 143.82(17) . .
C8 O1 Er2 119.24(16) . 2_665
Er2 O2 Er1 95.91(7) 2_665 .
C26 O2 Er1 139.95(18) . .
C26 O2 Er2 123.00(17) . 2_665
Er1 O3 Er2 107.29(7) . .
C44 O3 Er1 117.81(16) . .
C44 O3 Er2 126.85(15) . .
C56 O4 Er1 137.0(2) . .
C58 O5 Er1 135.8(2) . .
C61 O6 Er2 135.31(19) . .
C63 O7 Er2 135.47(19) . .
Er1 O8 Er1 108.60(7) . 2_665
Er1 O8 H8 112.2 . .
Er1 O8 H8 112.2 2_665 .
Er2 O8 Er1 111.84(7) . .
Er2 O8 Er1 98.89(6) . 2_665
Er2 O8 H8 112.2 . .
C1 N1 Er2 126.6(2) . 2_665
C1 N1 C9 117.9(3) . .
C9 N1 Er2 113.73(17) . 2_665
C10 N2 C5 118.0(3) . .
C19 N3 Er2 127.3(2) . 2_665
C19 N3 C27 117.2(3) . .
C27 N3 Er2 115.30(18) . 2_665
C28 N4 C23 117.4(3) . .
C37 N5 Er1 128.17(18) . .
C37 N5 C45 118.2(2) . .
C45 N5 Er1 112.85(17) . .
C46 N6 C41 119.3(3) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.3(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 120.0 . .
C2 C3 C4 120.0(3) . .
C4 C3 H3 120.0 . .
C3 C4 C5 123.4(3) . .
C3 C4 C9 117.6(3) . .
C5 C4 C9 119.0(3) . .
C4 C5 N2 117.4(3) . .
C6 C5 N2 123.2(3) . .
C6 C5 C4 119.4(3) . .
C5 C6 H6 119.2 . .
C5 C6 C7 121.6(3) . .
C7 C6 H6 119.2 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.1(3) . .
C8 C7 H7 119.5 . .
O1 C8 C7 124.4(3) . .
O1 C8 C9 117.8(3) . .
C7 C8 C9 117.8(3) . .
N1 C9 C4 121.8(3) . .
N1 C9 C8 117.1(2) . .
C4 C9 C8 121.1(3) . .
N2 C10 H10 118.9 . .
N2 C10 C11 122.1(3) . .
C11 C10 H10 118.9 . .
C12 C11 C10 119.9(4) . .
C16 C11 C10 121.8(3) . .
C16 C11 C12 118.4(4) . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.0(4) . .
C13 C12 H12 120.5 . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.4(4) . .
C14 C13 H13 119.3 . .
C13 C14 C17 119.5(4) . .
C15 C14 C13 118.5(4) . .
C15 C14 C17 122.0(4) . .
C14 C15 H15 119.3 . .
C14 C15 C16 121.5(4) . .
C16 C15 H15 119.3 . .
C11 C16 C15 121.0(4) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C14 C17 H17A 108.9 . .
C14 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C18 C17 C14 113.6(4) . .
C18 C17 H17A 108.9 . .
C18 C17 H17B 108.9 . .
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 118.0 . .
N3 C19 C20 123.9(3) . .
C20 C19 H19 118.0 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(3) . .
C21 C20 H20 120.3 . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.7(3) . .
C22 C21 H21 120.2 . .
C21 C22 C23 123.7(3) . .
C27 C22 C21 117.2(3) . .
C27 C22 C23 119.1(3) . .
C22 C23 N4 117.9(3) . .
C24 C23 N4 123.4(3) . .
C24 C23 C22 118.6(3) . .
C23 C24 H24 118.5 . .
C23 C24 C25 123.1(3) . .
C25 C24 H24 118.5 . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.7(3) . .
C26 C25 H25 120.1 . .
O2 C26 C25 123.1(3) . .
O2 C26 C27 118.9(2) . .
C25 C26 C27 117.9(2) . .
N3 C27 C22 122.5(3) . .
N3 C27 C26 116.2(2) . .
C22 C27 C26 121.3(3) . .
N4 C28 H28 118.4 . .
N4 C28 C29 123.3(3) . .
C29 C28 H28 118.4 . .
C30 C29 C28 119.1(3) . .
C34 C29 C28 121.6(3) . .
C34 C29 C30 119.3(3) . .
C29 C30 H30 120.1 . .
C29 C30 C31 119.8(3) . .
C31 C30 H30 120.1 . .
C30 C31 H31 119.2 . .
C32 C31 C30 121.5(3) . .
C32 C31 H31 119.2 . .
C31 C32 C33 117.9(3) . .
C31 C32 C35 120.7(3) . .
C33 C32 C35 121.4(4) . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.5(4) . .
C34 C33 H33 119.3 . .
C29 C34 C33 119.8(3) . .
C29 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C32 C35 H35A 109.2 . .
C32 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C36 C35 C32 111.9(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 123.2(3) . .
C38 C37 H37 118.4 . .
C37 C38 H38 120.5 . .
C39 C38 C37 118.9(3) . .
C39 C38 H38 120.5 . .
C38 C39 H39 120.0 . .
C38 C39 C40 120.0(3) . .
C40 C39 H39 120.0 . .
C39 C40 C41 123.4(3) . .
C45 C40 C39 117.0(3) . .
C45 C40 C41 119.5(3) . .
N6 C41 C40 116.5(3) . .
C42 C41 N6 124.5(3) . .
C42 C41 C40 119.0(3) . .
C41 C42 H42 119.2 . .
C41 C42 C43 121.6(3) . .
C43 C42 H42 119.2 . .
C42 C43 H43 119.6 . .
C44 C43 C42 120.9(3) . .
C44 C43 H43 119.6 . .
O3 C44 C43 123.5(3) . .
O3 C44 C45 118.3(2) . .
C43 C44 C45 118.1(2) . .
N5 C45 C40 122.6(3) . .
N5 C45 C44 117.0(2) . .
C40 C45 C44 120.5(2) . .
N6 C46 H46 118.9 . .
N6 C46 C47 122.2(3) . .
C47 C46 H46 118.9 . .
C48 C47 C46 121.6(3) . .
C48 C47 C52 118.7(3) . .
C52 C47 C46 119.7(3) . .
C47 C48 H48 119.8 . .
C49 C48 C47 120.5(3) . .
C49 C48 H48 119.8 . .
C48 C49 H49 119.8 . .
C48 C49 C50 120.5(4) . .
C50 C49 H49 119.8 . .
C49 C50 C53 120.5(4) . .
C51 C50 C49 118.6(3) . .
C51 C50 C53 120.9(4) . .
C50 C51 H51 119.7 . .
C50 C51 C52 120.7(4) . .
C52 C51 H51 119.7 . .
C47 C52 H52 119.5 . .
C51 C52 C47 121.0(4) . .
C51 C52 H52 119.5 . .
C50 C53 H53A 108.7 . .
C50 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
C54 C53 C50 114.2(4) . .
C54 C53 H53A 108.7 . .
C54 C53 H53B 108.7 . .
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 115.7(3) . .
O4 C56 C57 124.7(3) . .
C57 C56 C55 119.5(3) . .
C56 C57 H57 118.1 . .
C56 C57 C58 123.8(3) . .
C58 C57 H57 118.1 . .
O5 C58 C57 124.4(3) . .
O5 C58 C59 116.6(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 115.9(3) . .
O6 C61 C62 124.5(3) . .
C62 C61 C60 119.7(3) . .
C61 C62 H62 117.3 . .
C61 C62 C63 125.3(3) . .
C63 C62 H62 117.3 . .
O7 C63 C62 124.1(3) . .
O7 C63 C64 116.7(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 176.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.7669(5) 2_665
Er1 Er2 3.5203(6) 2_665
Er1 Er2 3.8039(6) .
Er1 O1 2.3768(18) .
Er1 O2 2.390(2) .
Er1 O3 2.3483(18) .
Er1 O4 2.2664(19) .
Er1 O5 2.310(2) .
Er1 O8 2.3394(18) 2_665
Er1 O8 2.2989(17) .
Er1 N5 2.515(2) .
Er2 O1 2.3483(19) 2_665
Er2 O2 2.3500(19) 2_665
Er2 O3 2.3749(18) .
Er2 O6 2.284(2) .
Er2 O7 2.294(2) .
Er2 O8 2.2937(17) .
Er2 N1 2.481(2) 2_665
Er2 N3 2.536(2) 2_665
O1 C8 1.330(3) .
O2 C26 1.321(3) .
O3 C44 1.337(3) .
O4 C56 1.260(4) .
O5 C58 1.250(4) .
O6 C61 1.274(4) .
O7 C63 1.264(4) .
O8 H8 1.0000 .
N1 C1 1.328(4) .
N1 C9 1.375(4) .
N2 C5 1.427(4) .
N2 C10 1.246(4) .
N3 C19 1.310(4) .
N3 C27 1.387(4) .
N4 C23 1.432(4) .
N4 C28 1.262(4) .
N5 C37 1.327(4) .
N5 C45 1.369(3) .
N6 C41 1.419(4) .
N6 C46 1.272(4) .
C1 H1 0.9500 .
C1 C2 1.402(4) .
C2 H2 0.9500 .
C2 C3 1.352(5) .
C3 H3 0.9500 .
C3 C4 1.410(4) .
C4 C5 1.414(4) .
C4 C9 1.416(4) .
C5 C6 1.371(4) .
C6 H6 0.9500 .
C6 C7 1.411(4) .
C7 H7 0.9500 .
C7 C8 1.378(4) .
C8 C9 1.432(4) .
C10 H10 0.9500 .
C10 C11 1.479(5) .
C11 C12 1.383(5) .
C11 C16 1.380(5) .
C12 H12 0.9500 .
C12 C13 1.424(6) .
C13 H13 0.9500 .
C13 C14 1.367(6) .
C14 C15 1.350(6) .
C14 C17 1.534(5) .
C15 H15 0.9500 .
C15 C16 1.391(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 1.410(4) .
C20 H20 0.9500 .
C20 C21 1.345(5) .
C21 H21 0.9500 .
C21 C22 1.422(4) .
C22 C23 1.423(4) .
C22 C27 1.407(4) .
C23 C24 1.359(4) .
C24 H24 0.9500 .
C24 C25 1.406(4) .
C25 H25 0.9500 .
C25 C26 1.392(4) .
C26 C27 1.427(4) .
C28 H28 0.9500 .
C28 C29 1.462(4) .
C29 C30 1.388(5) .
C29 C34 1.381(5) .
C30 H30 0.9500 .
C30 C31 1.397(5) .
C31 H31 0.9500 .
C31 C32 1.380(5) .
C32 C33 1.382(5) .
C32 C35 1.512(5) .
C33 H33 0.9500 .
C33 C34 1.400(5) .
C34 H34 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.489(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37 0.9500 .
C37 C38 1.402(4) .
C38 H38 0.9500 .
C38 C39 1.372(4) .
C39 H39 0.9500 .
C39 C40 1.415(4) .
C40 C41 1.429(4) .
C40 C45 1.412(4) .
C41 C42 1.368(4) .
C42 H42 0.9500 .
C42 C43 1.415(4) .
C43 H43 0.9500 .
C43 C44 1.384(4) .
C44 C45 1.432(4) .
C46 H46 0.9500 .
C46 C47 1.464(4) .
C47 C48 1.386(5) .
C47 C52 1.389(5) .
C48 H48 0.9500 .
C48 C49 1.379(5) .
C49 H49 0.9500 .
C49 C50 1.411(5) .
C50 C51 1.371(6) .
C50 C53 1.521(5) .
C51 H51 0.9500 .
C51 C52 1.382(5) .
C52 H52 0.9500 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.506(7) .
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 1.505(5) .
C56 C57 1.382(5) .
C57 H57 0.9500 .
C57 C58 1.396(5) .
C58 C59 1.516(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 1.525(4) .
C61 C62 1.383(5) .
C62 H62 0.9500 .
C62 C63 1.404(5) .
C63 C64 1.503(4) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
N7 C66 1.128(9) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C65 C66 1.438(11) .
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
Er1 O1 C8 C7 -7.0(4) .
Er1 O1 C8 C9 172.89(18) .
Er1 O2 C26 C25 20.2(4) .
Er1 O2 C26 C27 -160.8(2) .
Er1 O3 C44 C43 155.3(2) .
Er1 O3 C44 C45 -25.7(3) .
Er1 O4 C56 C55 176.1(4) .
Er1 O4 C56 C57 -3.3(7) .
Er1 O5 C58 C57 7.1(6) .
Er1 O5 C58 C59 -173.1(3) .
Er1 N5 C37 C38 168.3(2) .
Er1 N5 C45 C40 -167.4(2) .
Er1 N5 C45 C44 14.1(3) .
Er2 O1 C8 C7 161.4(2) 2_665
Er2 O1 C8 C9 -18.8(3) 2_665
Er2 O2 C26 C25 -175.4(2) 2_665
Er2 O2 C26 C27 3.6(3) 2_665
Er2 O3 C44 C43 -60.1(3) .
Er2 O3 C44 C45 118.9(2) .
Er2 O6 C61 C60 172.4(2) .
Er2 O6 C61 C62 -7.0(5) .
Er2 O7 C63 C62 0.1(5) .
Er2 O7 C63 C64 -179.9(2) .
Er2 N1 C1 C2 164.3(2) 2_665
Er2 N1 C9 C4 -165.7(2) 2_665
Er2 N1 C9 C8 14.5(3) 2_665
Er2 N3 C19 C20 -175.8(3) 2_665
Er2 N3 C27 C22 177.8(2) 2_665
Er2 N3 C27 C26 -3.9(3) 2_665
O1 C8 C9 N1 1.7(4) .
O1 C8 C9 C4 -178.1(2) .
O2 C26 C27 N3 0.6(4) .
O2 C26 C27 C22 178.9(3) .
O3 C44 C45 N5 6.3(3) .
O3 C44 C45 C40 -172.2(2) .
O4 C56 C57 C58 -4.1(8) .
O6 C61 C62 C63 1.0(6) .
N1 C1 C2 C3 -0.7(5) .
N2 C5 C6 C7 179.8(3) .
N2 C10 C11 C12 -167.8(4) .
N2 C10 C11 C16 11.5(6) .
N3 C19 C20 C21 -0.1(6) .
N4 C23 C24 C25 179.9(3) .
N4 C28 C29 C30 156.6(3) .
N4 C28 C29 C34 -21.2(5) .
N5 C37 C38 C39 -2.0(5) .
N6 C41 C42 C43 -178.1(3) .
N6 C46 C47 C48 -4.6(5) .
N6 C46 C47 C52 175.2(3) .
C1 N1 C9 C4 0.4(4) .
C1 N1 C9 C8 -179.3(2) .
C1 C2 C3 C4 0.7(5) .
C2 C3 C4 C5 179.0(3) .
C2 C3 C4 C9 -0.2(4) .
C3 C4 C5 N2 0.8(4) .
C3 C4 C5 C6 178.8(3) .
C3 C4 C9 N1 -0.4(4) .
C3 C4 C9 C8 179.4(2) .
C4 C5 C6 C7 1.9(4) .
C5 N2 C10 C11 -177.9(3) .
C5 C4 C9 N1 -179.6(2) .
C5 C4 C9 C8 0.1(4) .
C5 C6 C7 C8 0.0(4) .
C6 C7 C8 O1 178.0(2) .
C6 C7 C8 C9 -1.9(4) .
C7 C8 C9 N1 -178.5(2) .
C7 C8 C9 C4 1.8(4) .
C9 N1 C1 C2 0.1(4) .
C9 C4 C5 N2 -179.9(3) .
C9 C4 C5 C6 -1.9(4) .
C10 N2 C5 C4 -120.8(3) .
C10 N2 C5 C6 61.3(4) .
C10 C11 C12 C13 177.9(4) .
C10 C11 C16 C15 177.9(3) .
C11 C12 C13 C14 4.9(7) .
C12 C11 C16 C15 -2.8(6) .
C12 C13 C14 C15 -3.9(7) .
C12 C13 C14 C17 175.9(4) .
C13 C14 C15 C16 -0.4(6) .
C13 C14 C17 C18 -53.5(6) .
C14 C15 C16 C11 3.9(6) .
C15 C14 C17 C18 126.3(5) .
C16 C11 C12 C13 -1.4(6) .
C17 C14 C15 C16 179.7(4) .
C19 N3 C27 C22 2.5(4) .
C19 N3 C27 C26 -179.2(3) .
C19 C20 C21 C22 0.2(5) .
C20 C21 C22 C23 -176.9(3) .
C20 C21 C22 C27 1.1(5) .
C21 C22 C23 N4 1.1(5) .
C21 C22 C23 C24 -177.8(3) .
C21 C22 C27 N3 -2.5(4) .
C21 C22 C27 C26 179.3(3) .
C22 C23 C24 C25 -1.3(5) .
C23 N4 C28 C29 179.9(3) .
C23 C22 C27 N3 175.6(3) .
C23 C22 C27 C26 -2.6(4) .
C23 C24 C25 C26 -3.5(5) .
C24 C25 C26 O2 -175.9(3) .
C24 C25 C26 C27 5.1(4) .
C25 C26 C27 N3 179.6(3) .
C25 C26 C27 C22 -2.1(4) .
C27 N3 C19 C20 -1.2(5) .
C27 C22 C23 N4 -176.8(3) .
C27 C22 C23 C24 4.3(4) .
C28 N4 C23 C22 130.7(3) .
C28 N4 C23 C24 -50.4(4) .
C28 C29 C30 C31 -173.0(3) .
C28 C29 C34 C33 173.9(3) .
C29 C30 C31 C32 -2.2(6) .
C30 C29 C34 C33 -3.8(5) .
C30 C31 C32 C33 -1.4(6) .
C30 C31 C32 C35 176.7(4) .
C31 C32 C33 C34 2.5(6) .
C31 C32 C35 C36 -98.1(5) .
C32 C33 C34 C29 0.2(6) .
C33 C32 C35 C36 79.9(5) .
C34 C29 C30 C31 4.8(5) .
C35 C32 C33 C34 -175.6(4) .
C37 N5 C45 C40 3.3(4) .
C37 N5 C45 C44 -175.2(2) .
C37 C38 C39 C40 2.2(5) .
C38 C39 C40 C41 177.9(3) .
C38 C39 C40 C45 0.1(4) .
C39 C40 C41 N6 1.4(4) .
C39 C40 C41 C42 179.1(3) .
C39 C40 C45 N5 -3.0(4) .
C39 C40 C45 C44 175.4(2) .
C40 C41 C42 C43 4.4(4) .
C41 N6 C46 C47 -178.4(3) .
C41 C40 C45 N5 179.1(2) .
C41 C40 C45 C44 -2.5(4) .
C41 C42 C43 C44 0.2(4) .
C42 C43 C44 O3 173.3(2) .
C42 C43 C44 C45 -5.7(4) .
C43 C44 C45 N5 -174.7(2) .
C43 C44 C45 C40 6.8(4) .
C45 N5 C37 C38 -0.8(4) .
C45 C40 C41 N6 179.1(2) .
C45 C40 C41 C42 -3.1(4) .
C46 N6 C41 C40 -146.1(3) .
C46 N6 C41 C42 36.3(4) .
C46 C47 C48 C49 -178.7(3) .
C46 C47 C52 C51 -179.8(3) .
C47 C48 C49 C50 -0.9(6) .
C48 C47 C52 C51 0.0(5) .
C48 C49 C50 C51 -1.2(6) .
C48 C49 C50 C53 -179.9(4) .
C49 C50 C51 C52 2.7(6) .
C49 C50 C53 C54 -59.6(6) .
C50 C51 C52 C47 -2.1(6) .
C51 C50 C53 C54 121.7(5) .
C52 C47 C48 C49 1.5(5) .
C53 C50 C51 C52 -178.6(4) .
C55 C56 C57 C58 176.5(5) .
C56 C57 C58 O5 2.2(7) .
C56 C57 C58 C59 -177.7(5) .
C60 C61 C62 C63 -178.4(3) .
C61 C62 C63 O7 2.4(6) .
C61 C62 C63 C64 -177.6(3) .
