#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:33:10 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121032.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_7121032
loop_
_publ_author_name
'Wang, Li'
'Xu, Cong'
'Han, Qingxin'
'Tang, Xiaoliang'
'Zhou, Panpan'
'Zhang, Ruilian'
'Gao, Guoshu'
'Xu, Benhua'
'Qin, Wenwu'
'Liu, Weisheng'
_publ_section_title
;
 Ambient chemical fixation of CO₂ using a highly efficient
 heterometallic helicate catalyst system.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2212
_journal_page_last               2215
_journal_paper_doi               10.1039/c7cc09092g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C72 H76 N16 O46 Tb3 Zn4, 2(N O3), H3 O'
_chemical_formula_sum            'C72 H79 N18 O53 Tb3 Zn4'
_chemical_formula_weight         2782.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1mkfxj
_audit_creation_date             2016-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.028(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.310(3)
_cell_length_b                   12.2860(6)
_cell_length_c                   29.5628(16)
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    290.83(10)
_cell_measurement_theta_max      23.2060
_cell_measurement_theta_min      3.6670
_cell_volume                     6149.1(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.83(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00   85.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   19.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   28.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   60.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416    0.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   10.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3041  -99.0000 -150.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0372864000
_diffrn_orient_matrix_UB_12      -0.0258481000
_diffrn_orient_matrix_UB_13      0.0065667000
_diffrn_orient_matrix_UB_21      0.0055767000
_diffrn_orient_matrix_UB_22      0.0045199000
_diffrn_orient_matrix_UB_23      -0.0230187000
_diffrn_orient_matrix_UB_31      0.0183211000
_diffrn_orient_matrix_UB_32      0.0514111000
_diffrn_orient_matrix_UB_33      0.0053459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1780
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24338
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12519
_refine_ls_number_restraints     889
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+266.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.3156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7186
_reflns_number_total             12519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09092g2.cif
_cod_data_source_block           l-zntb-b
_cod_depositor_comments
'Adding full bibliography for 7121032--7121033.cif.'
_cod_original_cell_volume        6149.3(11)
_cod_database_code               7121032
_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.
;
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 N9-O18
 1.2 with sigma of 0.02
 H3-O22
 2.1 with sigma of 0.02
 O3-H3
 0.8 with sigma of 0.02
 H8-O8
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O27(0.5) H27c(0.5) H27d(0.5) H27e(0.5)
6.a Riding coordinates:
 O17(H17a,H17b), O27(H27c,H27d,H27e)
6.b Ternary CH refined with riding coordinates:
 C9(H9), C26(H26)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C10(H10a,H10b), C25(H25a,H25b), C27(H27a,H27b)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C2(H2), C3(H3a), C4(H4a), C5(H5), C11(H11), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C30(H30), C31(H31),
  C32(H32), C33(H33)
6.e Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c), C36(H36a,H36b,H36c)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.72966(7) 0.92151(8) 0.49858(3) 0.0439(3) Uani 1 1 d . U .
Tb2 Tb 0.5000 0.63828(9) 0.2500 0.0284(3) Uani 1 2 d S TU P
Zn1 Zn 0.82617(15) 0.76700(18) 0.42820(8) 0.0394(6) Uani 1 1 d . U .
Zn2 Zn 0.40050(14) 0.66235(17) 0.34143(7) 0.0342(5) Uani 1 1 d . U .
O1 O 0.7710(9) 0.7476(10) 0.4812(4) 0.043(3) Uani 1 1 d . U .
O2 O 0.6271(10) 0.8029(11) 0.5059(5) 0.050(3) Uani 1 1 d . U .
O3 O 0.4546(8) 0.6310(11) 0.4135(4) 0.040(3) Uani 1 1 d D U .
H3 H 0.494(6) 0.602(6) 0.427(6) 0.060 Uiso 1 1 d DR . .
O4 O 0.4175(7) 0.7396(9) 0.2845(4) 0.030(3) Uani 1 1 d . U .
O5 O 0.4166(8) 0.7873(9) 0.2001(4) 0.032(3) Uani 1 1 d . U .
O6 O 0.7618(9) 1.1044(10) 0.4695(5) 0.044(3) Uani 1 1 d . U .
O7 O 0.7836(9) 0.9180(10) 0.4340(5) 0.045(3) Uani 1 1 d . U .
O8 O 0.7788(9) 0.6209(11) 0.3942(5) 0.047(3) Uani 1 1 d D U .
H8 H 0.751(11) 0.575(14) 0.403(8) 0.070 Uiso 1 1 d DR . .
O9 O 0.6086(8) 0.5298(10) 0.2783(4) 0.037(3) Uani 1 1 d . U .
O10 O 0.4789(8) 0.5615(9) 0.3190(4) 0.034(3) Uani 1 1 d . U .
O11 O 0.7384(10) 1.0166(14) 0.5708(5) 0.061(3) Uani 1 1 d . U .
O12 O 0.7640(11) 0.8480(14) 0.5795(5) 0.067(4) Uani 1 1 d . U .
O13 O 0.7700(12) 0.9506(17) 0.6401(6) 0.087(6) Uani 1 1 d . U .
O14 O 0.6106(9) 1.0375(10) 0.4941(4) 0.044(3) Uani 1 1 d . U .
O15 O 0.6211(9) 0.9542(11) 0.4319(4) 0.048(3) Uani 1 1 d . U .
O16 O 0.5097(10) 1.0355(12) 0.4359(5) 0.053(3) Uani 1 1 d . U .
O17 O 0.8808(11) 0.9528(14) 0.5337(6) 0.075(4) Uani 1 1 d . U .
H17A H 0.8891 0.8950 0.5517 0.112 Uiso 1 1 d R . .
H17B H 0.8994 0.9336 0.5088 0.112 Uiso 1 1 d R . .
O18 O 0.9366(13) 0.731(2) 0.4554(7) 0.099(5) Uani 1 1 d D U .
O19 O 0.2992(10) 0.5822(13) 0.3347(6) 0.057(3) Uani 1 1 d . U .
O20 O 0.2481(13) 0.7191(19) 0.2917(9) 0.115(8) Uani 1 1 d . U .
O21 O 0.1822(14) 0.572(2) 0.2950(10) 0.131(10) Uani 1 1 d . U .
O25 O 0.9710(17) 0.877(3) 0.4478(11) 0.157(9) Uani 1 1 d . U .
O26 O 1.0636(15) 0.759(2) 0.4711(10) 0.139(9) Uani 1 1 d . U .
N1 N 0.5561(11) 0.6573(13) 0.5081(5) 0.042(3) Uani 1 1 d . U .
H1 H 0.5537 0.5894 0.5148 0.050 Uiso 1 1 calc R . .
N2 N 0.3886(10) 0.8094(12) 0.3711(5) 0.035(3) Uani 1 1 d . U .
N3 N 0.8233(10) 0.8004(12) 0.3595(5) 0.034(3) Uani 1 1 d . U .
N4 N 0.6996(10) 0.4514(12) 0.3331(5) 0.039(3) Uani 1 1 d . U .
H4 H 0.7103 0.4011 0.3537 0.047 Uiso 1 1 calc R . .
N5 N 0.7536(13) 0.9361(18) 0.5975(7) 0.063(4) Uani 1 1 d . U .
N6 N 0.5810(12) 1.0099(12) 0.4526(6) 0.043(3) Uani 1 1 d . U .
N7 N 0.2397(14) 0.6252(19) 0.3075(8) 0.066(5) Uani 1 1 d . U .
N9 N 1.0008(16) 0.756(3) 0.4535(12) 0.131(8) Uani 1 1 d D U .
C1 C 0.7631(14) 0.6597(15) 0.5072(7) 0.045(4) Uani 1 1 d . U .
C2 C 0.8306(15) 0.5866(17) 0.5145(8) 0.056(5) Uani 1 1 d . U .
H2 H 0.8741 0.6026 0.5017 0.067 Uiso 1 1 calc R . .
C3 C 0.8297(15) 0.4868(17) 0.5421(8) 0.054(5) Uani 1 1 d . U .
H3A H 0.8716 0.4379 0.5479 0.065 Uiso 1 1 calc R . .
C4 C 0.7594(14) 0.4716(18) 0.5592(8) 0.054(5) Uani 1 1 d . U .
H4A H 0.7567 0.4107 0.5774 0.065 Uiso 1 1 calc R . .
C5 C 0.6986(14) 0.5367(16) 0.5510(6) 0.045(4) Uani 1 1 d . U .
H5 H 0.6550 0.5202 0.5636 0.054 Uiso 1 1 calc R . .
C6 C 0.6970(14) 0.6319(17) 0.5236(6) 0.046(4) Uani 1 1 d . U .
C7 C 0.6267(13) 0.7040(15) 0.5132(5) 0.038(3) Uani 1 1 d . U .
C8 C 0.4834(13) 0.7160(16) 0.4918(6) 0.044(4) Uani 1 1 d . U .
H8A H 0.4861 0.7863 0.5070 0.052 Uiso 1 1 calc R . .
H8B H 0.4397 0.6757 0.4996 0.052 Uiso 1 1 calc R . .
C9 C 0.4696(12) 0.7316(14) 0.4400(6) 0.034(3) Uani 1 1 d . U .
H9 H 0.5166 0.7660 0.4327 0.041 Uiso 1 1 calc R . .
C10 C 0.4002(12) 0.8021(16) 0.4214(6) 0.039(4) Uani 1 1 d . U .
H10A H 0.3533 0.7719 0.4297 0.047 Uiso 1 1 calc R . .
H10B H 0.4088 0.8742 0.4348 0.047 Uiso 1 1 calc R . .
C11 C 0.3827(11) 0.9039(15) 0.3504(6) 0.035(4) Uani 1 1 d . U .
H11 H 0.3801 0.9646 0.3688 0.042 Uiso 1 1 calc R . .
C12 C 0.3798(11) 0.9242(15) 0.3018(6) 0.031(3) Uani 1 1 d . U .
C13 C 0.3971(9) 0.8440(13) 0.2723(6) 0.023(3) Uani 1 1 d . U .
C14 C 0.3948(13) 0.8743(15) 0.2246(6) 0.039(4) Uani 1 1 d . U .
C15 C 0.3796(12) 0.9773(15) 0.2110(7) 0.037(4) Uani 1 1 d . U .
H15 H 0.3807 0.9969 0.1808 0.045 Uiso 1 1 calc R . .
C16 C 0.3627(16) 1.0532(17) 0.2405(8) 0.062(7) Uani 1 1 d . U .
H16 H 0.3519 1.1239 0.2299 0.074 Uiso 1 1 calc R . .
C17 C 0.3609(14) 1.0302(16) 0.2849(7) 0.050(6) Uani 1 1 d . U .
H17 H 0.3473 1.0837 0.3041 0.060 Uiso 1 1 calc R . .
C18 C 0.7948(12) 1.0056(14) 0.4097(7) 0.037(4) Uani 1 1 d . U .
C19 C 0.7812(13) 1.1087(15) 0.4273(7) 0.043(5) Uani 1 1 d . U .
C20 C 0.7907(11) 1.2012(16) 0.4031(7) 0.039(4) Uani 1 1 d . U .
H20 H 0.7836 1.2684 0.4161 0.047 Uiso 1 1 calc R . .
C21 C 0.8107(14) 1.1984(17) 0.3594(8) 0.050(5) Uani 1 1 d . U .
H21 H 0.8177 1.2623 0.3439 0.060 Uiso 1 1 calc R . .
C22 C 0.8198(11) 1.0956(16) 0.3400(7) 0.041(4) Uani 1 1 d . U .
H22 H 0.8320 1.0917 0.3109 0.049 Uiso 1 1 calc R . .
C23 C 0.8108(11) 0.9990(15) 0.3637(7) 0.036(4) Uani 1 1 d . U .
C24 C 0.8196(14) 0.8987(16) 0.3399(7) 0.048(5) Uani 1 1 d . U .
H24 H 0.8229 0.9027 0.3089 0.057 Uiso 1 1 calc R . .
C25 C 0.8253(13) 0.7040(15) 0.3321(7) 0.043(4) Uani 1 1 d . U .
H25A H 0.8771 0.6703 0.3392 0.052 Uiso 1 1 calc R . .
H25B H 0.8121 0.7211 0.2993 0.052 Uiso 1 1 calc R . .
C26 C 0.7641(14) 0.6306(16) 0.3453(7) 0.044(4) Uani 1 1 d . U .
H26 H 0.7117 0.6624 0.3342 0.053 Uiso 1 1 calc R . .
C27 C 0.7668(14) 0.5170(16) 0.3235(7) 0.048(4) Uani 1 1 d . U .
H27A H 0.7627 0.5237 0.2904 0.058 Uiso 1 1 calc R . .
H27B H 0.8164 0.4815 0.3367 0.058 Uiso 1 1 calc R . .
C28 C 0.6236(13) 0.4649(14) 0.3120(6) 0.038(3) Uani 1 1 d . U .
C29 C 0.5618(13) 0.4060(15) 0.3284(6) 0.038(3) Uani 1 1 d . U .
C30 C 0.5761(15) 0.2931(16) 0.3442(7) 0.051(5) Uani 1 1 d . U .
H30 H 0.6241 0.2594 0.3437 0.061 Uiso 1 1 calc R . .
C31 C 0.5177(15) 0.2377(17) 0.3598(7) 0.054(5) Uani 1 1 d . U .
H31 H 0.5247 0.1643 0.3672 0.065 Uiso 1 1 calc R . .
C32 C 0.4517(17) 0.2870(18) 0.3644(9) 0.064(6) Uani 1 1 d . U .
H32 H 0.4152 0.2492 0.3774 0.077 Uiso 1 1 calc R . .
C33 C 0.4358(15) 0.3942(16) 0.3501(7) 0.050(5) Uani 1 1 d . U .
H33 H 0.3882 0.4263 0.3527 0.060 Uiso 1 1 calc R . .
C34 C 0.4907(12) 0.4533(13) 0.3322(5) 0.030(3) Uani 1 1 d . U .
C35 C 0.4129(13) 0.8057(16) 0.1513(6) 0.040(5) Uani 1 1 d . U .
H35A H 0.4520 0.8584 0.1476 0.060 Uiso 1 1 calc GR . .
H35B H 0.3614 0.8323 0.1371 0.060 Uiso 1 1 calc GR . .
H35C H 0.4227 0.7386 0.1369 0.060 Uiso 1 1 calc GR . .
C36 C 0.7564(13) 1.2056(16) 0.4930(8) 0.049(5) Uani 1 1 d . U .
H36A H 0.7302 1.2586 0.4712 0.074 Uiso 1 1 calc GR . .
H36B H 0.8085 1.2310 0.5066 0.074 Uiso 1 1 calc GR . .
H36C H 0.7269 1.1950 0.5167 0.074 Uiso 1 1 calc GR . .
O22 O 0.5694(11) 0.4679(13) 0.4469(6) 0.067(4) Uani 1 1 d D U .
O23 O 0.6864(11) 0.4288(12) 0.4337(5) 0.063(4) Uani 1 1 d . U .
O24 O 0.6315(9) 0.5835(10) 0.4131(5) 0.048(4) Uani 1 1 d . U .
N8 N 0.6340(12) 0.4914(12) 0.4311(5) 0.044(4) Uani 1 1 d . U .
O27 O 1.098(4) 0.799(5) 0.365(2) 0.17(2) Uani 0.5 1 d . U .
H27C H 1.1433 0.8179 0.3606 0.258 Uiso 0.5 1 d R . .
H27D H 1.0667 0.7905 0.3392 0.258 Uiso 0.5 1 d R . .
H27E H 1.0931 0.7815 0.3937 0.258 Uiso 0.5 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Tb1 Zn1 33.6(3) . .
O1 Tb1 O6 129.9(4) . .
O1 Tb1 O11 132.1(5) . .
O1 Tb1 O12 81.9(5) . .
O1 Tb1 O14 143.0(5) . .
O1 Tb1 O15 101.0(5) . .
O1 Tb1 O17 84.0(5) . .
O1 Tb1 N5 107.1(5) . .
O1 Tb1 N6 121.8(5) . .
O2 Tb1 Zn1 100.6(3) . .
O2 Tb1 O1 74.1(5) . .
O2 Tb1 O6 144.6(5) . .
O2 Tb1 O11 97.4(5) . .
O2 Tb1 O12 73.8(6) . .
O2 Tb1 O14 74.0(5) . .
O2 Tb1 O15 73.0(5) . .
O2 Tb1 O17 139.8(5) . .
O2 Tb1 N5 84.0(6) . .
O2 Tb1 N6 69.9(5) . .
O6 Tb1 Zn1 96.6(3) . .
O6 Tb1 O12 128.6(5) . .
O6 Tb1 O17 74.4(5) . .
O6 Tb1 N5 107.3(5) . .
O6 Tb1 N6 74.9(5) . .
O7 Tb1 Zn1 33.4(3) . .
O7 Tb1 O1 66.7(4) . .
O7 Tb1 O2 120.9(5) . .
O7 Tb1 O6 64.8(4) . .
O7 Tb1 O11 141.7(5) . .
O7 Tb1 O12 136.9(5) . .
O7 Tb1 O14 116.3(5) . .
O7 Tb1 O15 73.2(5) . .
O7 Tb1 O17 77.7(5) . .
O7 Tb1 N5 148.3(6) . .
O7 Tb1 N6 95.4(5) . .
O11 Tb1 Zn1 147.4(4) . .
O11 Tb1 O6 83.8(5) . .
O11 Tb1 O12 51.1(5) . .
O11 Tb1 O14 70.6(5) . .
O11 Tb1 O15 121.9(5) . .
O11 Tb1 O17 72.9(5) . .
O11 Tb1 N5 25.7(5) . .
O11 Tb1 N6 97.0(5) . .
O12 Tb1 Zn1 109.0(4) . .
O12 Tb1 O17 70.0(6) . .
O12 Tb1 N5 25.4(5) . .
O12 Tb1 N6 126.9(5) . .
O14 Tb1 Zn1 140.8(3) . .
O14 Tb1 O6 73.1(4) . .
O14 Tb1 O12 106.6(5) . .
O14 Tb1 O17 133.0(5) . .
O14 Tb1 N5 87.7(5) . .
O14 Tb1 N6 26.4(4) . .
O15 Tb1 Zn1 89.5(3) . .
O15 Tb1 O6 76.5(5) . .
O15 Tb1 O12 144.4(5) . .
O15 Tb1 O14 51.5(4) . .
O15 Tb1 O17 145.4(5) . .
O15 Tb1 N5 136.9(5) . .
O15 Tb1 N6 25.2(4) . .
O17 Tb1 Zn1 75.8(4) . .
O17 Tb1 N5 70.6(6) . .
O17 Tb1 N6 148.5(5) . .
N5 Tb1 Zn1 131.0(4) . .
N6 Tb1 Zn1 114.7(3) . .
N6 Tb1 N5 112.6(5) . .
Zn2 Tb2 Zn2 170.33(8) . 2_655
O4 Tb2 Zn2 138.6(3) 2_655 .
O4 Tb2 Zn2 32.7(3) . .
O4 Tb2 Zn2 138.6(3) . 2_655
O4 Tb2 Zn2 32.7(3) 2_655 2_655
O4 Tb2 O4 114.1(6) . 2_655
O4 Tb2 O5 62.9(4) 2_655 2_655
O4 Tb2 O5 71.8(4) 2_655 .
O4 Tb2 O5 71.8(4) . 2_655
O4 Tb2 O5 62.9(4) . .
O4 Tb2 O9 86.5(4) 2_655 .
O4 Tb2 O9 133.4(4) 2_655 2_655
O4 Tb2 O9 133.4(4) . .
O4 Tb2 O9 86.5(4) . 2_655
O4 Tb2 O10 66.8(4) . .
O4 Tb2 O10 146.3(4) . 2_655
O4 Tb2 O10 146.3(4) 2_655 .
O4 Tb2 O10 66.8(4) 2_655 2_655
O5 Tb2 Zn2 78.9(3) . 2_655
O5 Tb2 Zn2 94.2(3) . .
O5 Tb2 Zn2 78.9(3) 2_655 .
O5 Tb2 Zn2 94.2(3) 2_655 2_655
O5 Tb2 O5 90.2(5) 2_655 .
O9 Tb2 Zn2 80.5(3) . 2_655
O9 Tb2 Zn2 105.2(3) . .
O9 Tb2 Zn2 105.2(3) 2_655 2_655
O9 Tb2 Zn2 80.5(3) 2_655 .
O9 Tb2 O5 157.9(4) 2_655 2_655
O9 Tb2 O5 83.5(4) 2_655 .
O9 Tb2 O5 157.9(4) . .
O9 Tb2 O5 83.5(4) . 2_655
O9 Tb2 O9 109.7(6) 2_655 .
O9 Tb2 O10 79.7(4) 2_655 .
O9 Tb2 O10 73.5(4) . .
O9 Tb2 O10 79.7(4) . 2_655
O9 Tb2 O10 73.5(4) 2_655 2_655
O10 Tb2 Zn2 34.2(3) 2_655 2_655
O10 Tb2 Zn2 153.5(3) . 2_655
O10 Tb2 Zn2 34.2(3) . .
O10 Tb2 Zn2 153.5(3) 2_655 .
O10 Tb2 O5 127.6(4) . .
O10 Tb2 O5 87.6(4) . 2_655
O10 Tb2 O5 127.6(4) 2_655 2_655
O10 Tb2 O5 87.6(4) 2_655 .
O10 Tb2 O10 132.6(6) 2_655 .
O1 Zn1 Tb1 40.2(4) . .
O1 Zn1 O7 78.5(5) . .
O1 Zn1 O8 94.0(5) . .
O1 Zn1 N3 150.8(6) . .
O7 Zn1 Tb1 38.7(4) . .
O7 Zn1 O8 134.6(6) . .
O7 Zn1 N3 88.1(6) . .
O8 Zn1 Tb1 123.6(4) . .
O18 Zn1 Tb1 115.1(7) . .
O18 Zn1 O1 103.6(7) . .
O18 Zn1 O7 120.8(9) . .
O18 Zn1 O8 104.5(9) . .
O18 Zn1 N3 105.6(8) . .
N3 Zn1 Tb1 124.2(4) . .
N3 Zn1 O8 77.0(6) . .
O3 Zn2 Tb2 124.0(4) . .
O4 Zn2 Tb2 38.0(3) . .
O4 Zn2 O3 142.8(5) . .
O4 Zn2 O10 78.0(5) . .
O4 Zn2 N2 89.3(5) . .
O10 Zn2 Tb2 40.0(3) . .
O10 Zn2 O3 91.8(5) . .
O19 Zn2 Tb2 116.5(4) . .
O19 Zn2 O3 101.6(6) . .
O19 Zn2 O4 115.6(6) . .
O19 Zn2 O10 107.4(6) . .
O19 Zn2 N2 108.4(6) . .
N2 Zn2 Tb2 121.1(4) . .
N2 Zn2 O3 78.2(6) . .
N2 Zn2 O10 144.0(6) . .
Zn1 O1 Tb1 106.2(5) . .
C1 O1 Tb1 122.2(11) . .
C1 O1 Zn1 131.3(12) . .
C7 O2 Tb1 131.3(15) . .
Zn2 O3 H3 136(10) . .
C9 O3 Zn2 111.6(10) . .
C9 O3 H3 94(7) . .
Zn2 O4 Tb2 109.3(5) . .
C13 O4 Tb2 123.1(10) . .
C13 O4 Zn2 126.4(10) . .
C14 O5 Tb2 115.3(10) . .
C14 O5 C35 116.1(13) . .
C35 O5 Tb2 125.5(10) . .
C19 O6 Tb1 117.7(11) . .
C19 O6 C36 117.5(15) . .
C36 O6 Tb1 124.7(11) . .
Zn1 O7 Tb1 107.9(5) . .
C18 O7 Tb1 124.4(11) . .
C18 O7 Zn1 126.9(11) . .
Zn1 O8 H8 128(10) . .
C26 O8 Zn1 112.2(11) . .
C26 O8 H8 113(10) . .
C28 O9 Tb2 131.9(13) . .
Zn2 O10 Tb2 105.8(5) . .
C34 O10 Tb2 126.0(9) . .
C34 O10 Zn2 123.9(10) . .
N5 O11 Tb1 98.0(13) . .
N5 O12 Tb1 93.9(13) . .
N6 O14 Tb1 93.5(11) . .
N6 O15 Tb1 96.3(12) . .
Tb1 O17 H17A 98.3 . .
Tb1 O17 H17B 97.8 . .
H17A O17 H17B 104.1 . .
N9 O18 Zn1 142(2) . .
N7 O19 Zn2 115.9(15) . .
C7 N1 H1 118.7 . .
C7 N1 C8 122.7(16) . .
C8 N1 H1 118.7 . .
C10 N2 Zn2 112.3(11) . .
C11 N2 Zn2 126.3(12) . .
C11 N2 C10 120.8(15) . .
C24 N3 Zn1 126.7(13) . .
C24 N3 C25 120.2(16) . .
C25 N3 Zn1 113.1(11) . .
C27 N4 H4 117.5 . .
C28 N4 H4 117.5 . .
C28 N4 C27 124.9(17) . .
O11 N5 Tb1 56.3(10) . .
O12 N5 Tb1 60.7(11) . .
O12 N5 O11 116.8(18) . .
O12 N5 O13 122(2) . .
O13 N5 Tb1 173.3(18) . .
O13 N5 O11 120(2) . .
O14 N6 Tb1 60.1(10) . .
O15 N6 Tb1 58.5(11) . .
O15 N6 O14 118.2(19) . .
O15 N6 O16 123.5(17) . .
O16 N6 Tb1 169.6(13) . .
O16 N6 O14 118.1(16) . .
O20 N7 O19 118(2) . .
O21 N7 O19 119(3) . .
O21 N7 O20 123(3) . .
O18 N9 O25 87(3) . .
O26 N9 O18 148(4) . .
O26 N9 O25 106(4) . .
O1 C1 C2 113.9(19) . .
O1 C1 C6 126(2) . .
C6 C1 C2 119.8(19) . .
C1 C2 H2 120.2 . .
C1 C2 C3 120(2) . .
C3 C2 H2 120.2 . .
C2 C3 H3A 122.8 . .
C4 C3 C2 114(2) . .
C4 C3 H3A 122.8 . .
C3 C4 H4A 117.6 . .
C5 C4 C3 125(2) . .
C5 C4 H4A 117.6 . .
C4 C5 H5 119.0 . .
C4 C5 C6 122(2) . .
C6 C5 H5 119.0 . .
C1 C6 C5 119(2) . .
C1 C6 C7 119.0(18) . .
C5 C6 C7 122(2) . .
O2 C7 N1 116(2) . .
O2 C7 C6 126(2) . .
N1 C7 C6 117.5(17) . .
N1 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
N1 C8 C9 110.1(16) . .
H8A C8 H8B 108.2 . .
C9 C8 H8A 109.6 . .
C9 C8 H8B 109.6 . .
O3 C9 C8 114.1(14) . .
O3 C9 H9 108.2 . .
O3 C9 C10 104.8(15) . .
C8 C9 H9 108.2 . .
C10 C9 C8 113.1(15) . .
C10 C9 H9 108.2 . .
N2 C10 C9 109.9(15) . .
N2 C10 H10A 109.7 . .
N2 C10 H10B 109.7 . .
C9 C10 H10A 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N2 C11 H11 116.5 . .
N2 C11 C12 126.9(17) . .
C12 C11 H11 116.5 . .
C13 C12 C11 122.2(16) . .
C13 C12 C17 119.8(17) . .
C17 C12 C11 117.9(17) . .
O4 C13 C12 125.5(15) . .
O4 C13 C14 116.9(14) . .
C12 C13 C14 117.6(15) . .
O5 C14 C13 110.8(15) . .
C15 C14 O5 129.1(17) . .
C15 C14 C13 119.9(17) . .
C14 C15 H15 119.5 . .
C14 C15 C16 121.0(19) . .
C16 C15 H15 119.5 . .
C15 C16 H16 118.8 . .
C17 C16 C15 122(2) . .
C17 C16 H16 118.8 . .
C12 C17 H17 120.4 . .
C16 C17 C12 119.2(19) . .
C16 C17 H17 120.4 . .
O7 C18 C19 118.3(17) . .
O7 C18 C23 122.8(16) . .
C19 C18 C23 118.5(17) . .
O6 C19 C18 113.3(16) . .
O6 C19 C20 126.2(17) . .
C20 C19 C18 120.5(18) . .
C19 C20 H20 118.7 . .
C19 C20 C21 122.6(19) . .
C21 C20 H20 118.7 . .
C20 C21 H21 121.1 . .
C20 C21 C22 117.7(19) . .
C22 C21 H21 121.1 . .
C21 C22 H22 119.3 . .
C23 C22 C21 121.4(19) . .
C23 C22 H22 119.3 . .
C22 C23 C18 119.1(17) . .
C22 C23 C24 116.4(17) . .
C24 C23 C18 124.6(17) . .
N3 C24 C23 124.1(18) . .
N3 C24 H24 118.0 . .
C23 C24 H24 118.0 . .
N3 C25 H25A 110.9 . .
N3 C25 H25B 110.9 . .
N3 C25 C26 104.3(15) . .
H25A C25 H25B 108.9 . .
C26 C25 H25A 110.9 . .
C26 C25 H25B 110.9 . .
O8 C26 C25 109.2(17) . .
O8 C26 H26 109.2 . .
O8 C26 C27 109.5(16) . .
C25 C26 H26 109.2 . .
C25 C26 C27 110.6(17) . .
C27 C26 H26 109.2 . .
N4 C27 C26 108.6(16) . .
N4 C27 H27A 110.0 . .
N4 C27 H27B 110.0 . .
C26 C27 H27A 110.0 . .
C26 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
O9 C28 N4 117.7(19) . .
O9 C28 C29 122(2) . .
N4 C28 C29 120.1(17) . .
C28 C29 C30 119.2(19) . .
C34 C29 C28 123.0(17) . .
C34 C29 C30 117.7(19) . .
C29 C30 H30 120.4 . .
C31 C30 C29 119(2) . .
C31 C30 H30 120.4 . .
C30 C31 H31 119.4 . .
C32 C31 C30 121(2) . .
C32 C31 H31 119.4 . .
C31 C32 H32 119.3 . .
C31 C32 C33 121(2) . .
C33 C32 H32 119.3 . .
C32 C33 H33 119.9 . .
C34 C33 C32 120(2) . .
C34 C33 H33 119.9 . .
C29 C34 O10 117.4(16) . .
C29 C34 C33 120.2(17) . .
C33 C34 O10 122.4(18) . .
O5 C35 H35A 109.5 . .
O5 C35 H35B 109.5 . .
O5 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O6 C36 H36A 109.5 . .
O6 C36 H36B 109.5 . .
O6 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O23 N8 O22 121.8(17) . .
O23 N8 O24 125(2) . .
O24 N8 O22 112.9(18) . .
H27C O27 H27D 109.5 . .
H27C O27 H27E 119.0 . .
H27D O27 H27E 130.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Zn1 3.489(2) .
Tb1 O1 2.344(12) .
Tb1 O2 2.341(15) .
Tb1 O6 2.509(13) .
Tb1 O7 2.293(12) .
Tb1 O11 2.411(15) .
Tb1 O12 2.510(15) .
Tb1 O14 2.487(14) .
Tb1 O15 2.456(15) .
Tb1 O17 2.634(19) .
Tb1 N5 2.871(19) .
Tb1 N6 2.86(2) .
Tb2 Zn2 3.507(2) .
Tb2 Zn2 3.507(2) 2_655
Tb2 O4 2.289(11) 2_655
Tb2 O4 2.289(11) .
Tb2 O5 2.594(12) .
Tb2 O5 2.594(12) 2_655
Tb2 O9 2.313(13) 2_655
Tb2 O9 2.313(13) .
Tb2 O10 2.344(11) .
Tb2 O10 2.344(11) 2_655
Zn1 O1 2.012(13) .
Zn1 O7 2.017(13) .
Zn1 O8 2.136(15) .
Zn1 O18 1.96(2) .
Zn1 N3 2.061(15) .
Zn2 O3 2.177(13) .
Zn2 O4 2.006(11) .
Zn2 O10 2.047(12) .
Zn2 O19 1.985(16) .
Zn2 N2 2.037(15) .
O1 C1 1.35(2) .
O2 C7 1.24(2) .
O3 H3 0.80(2) .
O3 C9 1.46(2) .
O4 C13 1.359(19) .
O5 C14 1.39(2) .
O5 C35 1.448(18) .
O6 C19 1.36(2) .
O6 C36 1.44(2) .
O7 C18 1.33(2) .
O8 H8 0.82(2) .
O8 C26 1.42(2) .
O9 C28 1.26(2) .
O10 C34 1.389(19) .
O11 N5 1.26(2) .
O12 N5 1.24(2) .
O13 N5 1.25(2) .
O14 N6 1.27(2) .
O15 N6 1.226(19) .
O16 N6 1.27(2) .
O17 H17A 0.8811 .
O17 H17B 0.8973 .
O18 N9 1.162(18) .
O19 N7 1.28(3) .
O20 N7 1.27(3) .
O21 N7 1.19(3) .
O25 N9 1.57(4) .
O26 N9 1.11(3) .
N1 H1 0.8600 .
N1 C7 1.33(3) .
N1 C8 1.44(3) .
N2 C10 1.46(2) .
N2 C11 1.31(2) .
N3 C24 1.34(2) .
N3 C25 1.44(2) .
N4 H4 0.8600 .
N4 C27 1.49(3) .
N4 C28 1.34(3) .
C1 C2 1.45(3) .
C1 C6 1.38(3) .
C2 H2 0.9300 .
C2 C3 1.48(3) .
C3 H3A 0.9300 .
C3 C4 1.42(3) .
C4 H4A 0.9300 .
C4 C5 1.30(3) .
C5 H5 0.9300 .
C5 C6 1.42(3) .
C6 C7 1.48(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.51(2) .
C9 H9 0.9800 .
C9 C10 1.49(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9300 .
C11 C12 1.45(2) .
C12 C13 1.39(2) .
C12 C17 1.41(3) .
C13 C14 1.45(2) .
C14 C15 1.34(2) .
C15 H15 0.9300 .
C15 C16 1.35(3) .
C16 H16 0.9300 .
C16 C17 1.35(3) .
C17 H17 0.9300 .
C18 C19 1.41(2) .
C18 C23 1.44(3) .
C19 C20 1.37(3) .
C20 H20 0.9300 .
C20 C21 1.41(3) .
C21 H21 0.9300 .
C21 C22 1.41(3) .
C22 H22 0.9300 .
C22 C23 1.40(3) .
C23 C24 1.44(3) .
C24 H24 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.50(3) .
C26 H26 0.9800 .
C26 C27 1.54(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.45(3) .
C29 C30 1.47(3) .
C29 C34 1.39(3) .
C30 H30 0.9300 .
C30 C31 1.37(3) .
C31 H31 0.9300 .
C31 C32 1.33(3) .
C32 H32 0.9300 .
C32 C33 1.39(3) .
C33 H33 0.9300 .
C33 C34 1.39(3) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
O22 N8 1.33(2) .
O23 N8 1.18(2) .
O24 N8 1.247(19) .
O27 H27C 0.8501 .
O27 H27D 0.8501 .
O27 H27E 0.8965 .
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
Tb1 O1 C1 C2 -139.5(15)
Tb1 O1 C1 C6 45(3)
Tb1 O2 C7 N1 -169.5(11)
Tb1 O2 C7 C6 6(3)
Tb1 O6 C19 C18 -11(2)
Tb1 O6 C19 C20 171.1(18)
Tb1 O7 C18 C19 8(3)
Tb1 O7 C18 C23 -164.7(14)
Tb1 O11 N5 O12 5(2)
Tb1 O11 N5 O13 174(2)
Tb1 O12 N5 O11 -5(2)
Tb1 O12 N5 O13 -173(2)
Tb1 O14 N6 O15 -7.1(16)
Tb1 O14 N6 O16 168.3(14)
Tb1 O15 N6 O14 7.2(17)
Tb1 O15 N6 O16 -167.9(15)
Tb2 O4 C13 C12 -149.0(14)
Tb2 O4 C13 C14 30(2)
Tb2 O5 C14 C13 -22(2)
Tb2 O5 C14 C15 152(2)
Tb2 O9 C28 N4 -150.2(13)
Tb2 O9 C28 C29 30(3)
Tb2 O10 C34 C29 49(2)
Tb2 O10 C34 C33 -133.8(15)
Zn1 O1 C1 C2 33(3)
Zn1 O1 C1 C6 -142.2(18)
Zn1 O7 C18 C19 -161.3(15)
Zn1 O7 C18 C23 26(3)
Zn1 O8 C26 C25 33.6(19)
Zn1 O8 C26 C27 154.8(14)
Zn1 O18 N9 O25 39(5)
Zn1 O18 N9 O26 155(6)
Zn1 N3 C24 C23 -5(3)
Zn1 N3 C25 C26 47.8(19)
Zn2 O3 C9 C8 162.4(13)
Zn2 O3 C9 C10 38.1(15)
Zn2 O4 C13 C12 18(2)
Zn2 O4 C13 C14 -163.7(13)
Zn2 O10 C34 C29 -157.8(12)
Zn2 O10 C34 C33 20(2)
Zn2 O19 N7 O20 -8(3)
Zn2 O19 N7 O21 165(2)
Zn2 N2 C10 C9 43.5(19)
Zn2 N2 C11 C12 3(3)
O1 C1 C2 C3 -179.7(18)
O1 C1 C6 C5 -179.4(18)
O1 C1 C6 C7 -1(3)
O3 C9 C10 N2 -52.6(19)
O4 C13 C14 O5 -1(2)
O4 C13 C14 C15 -176.2(18)
O5 C14 C15 C16 -177(2)
O6 C19 C20 C21 -180(2)
O7 C18 C19 O6 3(3)
O7 C18 C19 C20 -179(2)
O7 C18 C23 C22 178.4(19)
O7 C18 C23 C24 -3(3)
O8 C26 C27 N4 66(2)
O9 C28 C29 C30 142.0(18)
O9 C28 C29 C34 -41(3)
N1 C8 C9 O3 67(2)
N1 C8 C9 C10 -173.7(16)
N2 C11 C12 C13 -12(3)
N2 C11 C12 C17 170(2)
N3 C25 C26 O8 -52(2)
N3 C25 C26 C27 -172.4(17)
N4 C28 C29 C30 -38(3)
N4 C28 C29 C34 138.3(18)
C1 C2 C3 C4 1(3)
C1 C6 C7 O2 -27(3)
C1 C6 C7 N1 147.6(18)
C2 C1 C6 C5 6(3)
C2 C1 C6 C7 -175.9(18)
C2 C3 C4 C5 2(3)
C3 C4 C5 C6 0(4)
C4 C5 C6 C1 -4(3)
C4 C5 C6 C7 178(2)
C5 C6 C7 O2 150.9(19)
C5 C6 C7 N1 -34(3)
C6 C1 C2 C3 -4(3)
C7 N1 C8 C9 77(2)
C8 N1 C7 O2 4(2)
C8 N1 C7 C6 -171.4(15)
C8 C9 C10 N2 -177.5(16)
C10 N2 C11 C12 172.8(18)
C11 N2 C10 C9 -127.7(19)
C11 C12 C13 O4 1(3)
C11 C12 C13 C14 -178.0(17)
C11 C12 C17 C16 176(2)
C12 C13 C14 O5 177.5(16)
C12 C13 C14 C15 3(3)
C13 C12 C17 C16 -2(3)
C13 C14 C15 C16 -3(3)
C14 C15 C16 C17 1(4)
C15 C16 C17 C12 2(4)
C17 C12 C13 O4 178.8(17)
C17 C12 C13 C14 0(3)
C18 C19 C20 C21 3(3)
C18 C23 C24 N3 -8(4)
C19 C18 C23 C22 6(3)
C19 C18 C23 C24 -175(2)
C19 C20 C21 C22 1(3)
C20 C21 C22 C23 -1(3)
C21 C22 C23 C18 -2(3)
C21 C22 C23 C24 179(2)
C22 C23 C24 N3 171(2)
C23 C18 C19 O6 176.0(18)
C23 C18 C19 C20 -6(3)
C24 N3 C25 C26 -132(2)
C25 N3 C24 C23 175(2)
C25 C26 C27 N4 -173.7(17)
C27 N4 C28 O9 8(3)
C27 N4 C28 C29 -171.8(16)
C28 N4 C27 C26 74(2)
C28 C29 C30 C31 179.9(19)
C28 C29 C34 O10 1(3)
C28 C29 C34 C33 -176.9(18)
C29 C30 C31 C32 -6(3)
C30 C29 C34 O10 177.3(15)
C30 C29 C34 C33 0(3)
C30 C31 C32 C33 5(4)
C31 C32 C33 C34 -2(4)
C32 C33 C34 O10 -177.6(19)
C32 C33 C34 C29 0(3)
C34 C29 C30 C31 3(3)
C35 O5 C14 C13 177.1(16)
C35 O5 C14 C15 -9(3)
C36 O6 C19 C18 172.4(18)
C36 O6 C19 C20 -5(3)
