#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:35:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230687.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_7230687
loop_
_publ_author_name
'Gu, Yun-Feng'
'Liu, Xiao-Ting'
'Zhang, Ying'
'Zhang, Shu-Ming'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 Supramolecular recognition of benzene homologues in a 2D coordination
 polymer through variable inter-layer π--π interaction
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3313
_journal_paper_doi               10.1039/C8CE00505B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C34 H18 Cd2 N6 O11'
_chemical_formula_weight         911.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.830(3)
_cell_length_b                   18.059(4)
_cell_length_c                   15.756(3)
_cell_measurement_reflns_used    27909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.1
_cell_volume                     4732.1(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  SCX-MINI
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_av_unetI/netI     0.1785
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44550
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.055
_exptl_absorpt_coefficient_mu    0.950
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0893P)²+15.8012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5491
_reflns_number_total             10729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00505b2.cif
_cod_data_source_block           1_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7230687--7230689.cif.'
_cod_database_code               7230687
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
N4 N 0.8667(5) 0.3497(4) 0.6341(5) 0.045(2) Uani 1 1 d . .
C24 C 0.8330(7) 0.3035(6) 0.6854(7) 0.061(3) Uani 1 1 d . .
H24 H 0.861598 0.263150 0.710902 0.073 Uiso 1 1 calc R U
C27 C 0.7548(7) 0.3172(6) 0.6997(8) 0.079(4) Uani 1 1 d . .
H27 H 0.730879 0.285917 0.735330 0.095 Uiso 1 1 calc R U
C22 C 0.7130(7) 0.3761(6) 0.6619(8) 0.073(4) Uani 1 1 d . .
H22 H 0.659852 0.383647 0.669375 0.088 Uiso 1 1 calc R U
C16 C 0.8264(6) 0.4079(5) 0.5976(6) 0.041(2) Uani 1 1 d . .
H16 H 0.850581 0.438165 0.561216 0.049 Uiso 1 1 calc R U
C17 C 0.7497(6) 0.4243(5) 0.6126(6) 0.047(3) Uani 1 1 d . .
C25 C 0.7065(6) 0.4928(6) 0.5756(6) 0.051(3) Uani 1 1 d . .
N5 N 0.6319(5) 0.5029(5) 0.5930(5) 0.052(2) Uani 1 1 d . .
C1 C 0.9467(6) 0.8697(4) 0.2394(5) 0.030(2) Uani 1 1 d . .
C2 C 0.9045(5) 0.8065(4) 0.2033(5) 0.031(2) Uani 1 1 d . .
C3 C 0.8216(6) 0.8033(5) 0.1883(5) 0.037(2) Uani 1 1 d . .
H3 H 0.795914 0.762379 0.160681 0.044 Uiso 1 1 calc R U
C4 C 1.0740(6) 0.8803(4) 0.1735(5) 0.037(2) Uani 1 1 d . .
C5 C 1.0479(6) 0.8636(5) 0.4078(5) 0.042(2) Uani 1 1 d . .
C6 C 0.9518(6) 0.7385(4) 0.1840(6) 0.036(2) Uani 1 1 d . .
C7 C 1.0347(5) 0.8752(4) 0.2467(5) 0.031(2) Uani 1 1 d . .
C8 C 0.8979(6) 0.9292(5) 0.2655(5) 0.040(2) Uani 1 1 d . .
C9 C 1.0835(6) 0.8758(5) 0.3276(5) 0.037(2) Uani 1 1 d . .
C10 C 0.8269(6) 0.6486(5) 0.4489(6) 0.045(2) Uani 1 1 d . .
H10 H 0.849886 0.602033 0.459717 0.055 Uiso 1 1 calc R U
C11 C 0.8144(6) 0.9219(5) 0.2524(5) 0.043(2) Uani 1 1 d . .
H11 H 0.783770 0.960048 0.270245 0.052 Uiso 1 1 calc R U
C12 C 1.1578(6) 0.8862(6) 0.1842(6) 0.050(3) Uani 1 1 d . .
H12 H 1.183049 0.887836 0.135727 0.060 Uiso 1 1 calc R U
C13 C 1.0294(6) 0.8824(5) 0.0826(5) 0.035(2) Uani 1 1 d . .
C14 C 0.8371(7) 0.7683(6) 0.4043(7) 0.059(3) Uani 1 1 d . .
H14 H 0.866595 0.805355 0.382500 0.071 Uiso 1 1 calc R U
C15 C 1.1660(7) 0.8851(5) 0.3347(6) 0.052(3) Uani 1 1 d . .
H15 H 1.196750 0.888373 0.388866 0.063 Uiso 1 1 calc R U
C18 C 0.9346(7) 0.9978(5) 0.3084(5) 0.042(2) Uani 1 1 d . .
C19 C 0.7076(6) 0.6022(5) 0.5074(6) 0.044(2) Uani 1 1 d . .
C20 C 0.5150(7) 0.5815(8) 0.5756(7) 0.069(3) Uani 1 1 d . .
C21 C 0.7508(6) 0.6603(5) 0.4669(6) 0.045(2) Uani 1 1 d . .
C23 C 0.7179(7) 0.7303(6) 0.4535(8) 0.068(3) Uani 1 1 d . .
H23 H 0.666469 0.740069 0.465319 0.082 Uiso 1 1 calc R U
C26 C 0.7758(6) 0.8616(5) 0.2148(6) 0.046(2) Uani 1 1 d . .
H26 H 0.719993 0.858964 0.206619 0.056 Uiso 1 1 calc R U
C28 C 1.2034(6) 0.8896(6) 0.2625(6) 0.055(3) Uani 1 1 d . .
H28 H 1.258881 0.894941 0.267767 0.066 Uiso 1 1 calc R U
C29 C 0.5966(6) 0.5657(7) 0.5637(7) 0.056(3) Uani 1 1 d . .
C30 C 0.3959(7) 0.5467(10) 0.6337(9) 0.098(5) Uani 1 1 d . .
H30 H 0.367290 0.513292 0.662313 0.118 Uiso 1 1 calc R U
C31 C 0.4713(7) 0.5319(9) 0.6192(9) 0.092(4) Uani 1 1 d . .
H31 H 0.495137 0.487298 0.638763 0.110 Uiso 1 1 calc R U
C32 C 0.7622(7) 0.7851(6) 0.4225(7) 0.063(3) Uani 1 1 d . .
H32 H 0.741686 0.832821 0.414069 0.075 Uiso 1 1 calc R U
C33 C 0.4748(7) 0.6454(9) 0.5514(10) 0.104(5) Uani 1 1 d . .
H33 H 0.501699 0.679495 0.521906 0.125 Uiso 1 1 calc R U
N6 N 0.3990(8) 0.6651(9) 0.5655(11) 0.138(6) Uani 1 1 d . .
C35 C 0.3650(11) 0.6101(11) 0.6056(12) 0.113(6) Uani 1 1 d . U
H35 H 0.312355 0.618534 0.614332 0.136 Uiso 1 1 calc R U
Cd1 Cd 1.00110(4) 0.67969(3) 0.39238(4) 0.0347(2) Uani 1 1 d . .
Cd3 Cd 1.01742(5) 0.62188(4) 0.08940(4) 0.0460(2) Uani 1 1 d . .
N1 N 0.8696(5) 0.7013(4) 0.4164(5) 0.0420(19) Uani 1 1 d . .
N2 N 0.6335(5) 0.6180(5) 0.5207(6) 0.057(2) Uani 1 1 d . .
N3 N 0.7463(4) 0.5387(4) 0.5306(5) 0.0433(19) Uani 1 1 d . .
O1 O 0.9393(4) 0.7176(3) 0.1061(4) 0.0458(17) Uani 1 1 d . .
O2 O 0.9908(4) 0.7033(3) 0.2436(3) 0.0407(16) Uani 1 1 d . .
O3 O 1.0552(4) 0.8358(3) 0.0325(4) 0.0460(17) Uani 1 1 d . .
O4 O 0.9776(4) 0.9284(4) 0.0616(4) 0.0524(18) Uani 1 1 d . .
O5 O 0.9992(4) 1.0254(3) 0.2957(4) 0.0527(18) Uani 1 1 d . .
O6 O 0.8938(5) 1.0274(4) 0.3610(5) 0.071(2) Uani 1 1 d . .
O7 O 1.0615(5) 0.9132(3) 0.4639(4) 0.059(2) Uani 1 1 d . .
O8 O 1.0117(4) 0.8055(3) 0.4197(4) 0.0432(16) Uani 1 1 d . .
O9 O 0.8972(4) 0.5579(4) 0.0285(5) 0.064(2) Uani 1 1 d . .
O10 O 1.1230(4) 0.7073(4) 0.1033(4) 0.0551(19) Uani 1 1 d . .
O11 O 0.9636(4) 0.5603(3) 0.3586(4) 0.0431(16) 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'
Cd Cd -0.8075 1.2024 '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
C16 N4 C24 121.0(9) . .
C16 N4 Cd1 121.8(6) . 3_766
C24 N4 Cd1 117.2(7) . 3_766
N4 C24 C27 118.9(10) . .
N4 C24 H24 120.5 . .
C27 C24 H24 120.5 . .
C24 C27 C22 120.4(10) . .
C24 C27 H27 119.8 . .
C22 C27 H27 119.8 . .
C17 C22 C27 119.7(11) . .
C17 C22 H22 120.1 . .
C27 C22 H22 120.1 . .
N4 C16 C17 121.6(9) . .
N4 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C22 C17 C16 118.3(9) . .
C22 C17 C25 120.5(9) . .
C16 C17 C25 121.2(8) . .
N3 C25 N5 125.8(9) . .
N3 C25 C17 117.7(9) . .
N5 C25 C17 116.4(9) . .
C29 N5 C25 115.5(8) . .
C2 C1 C8 116.1(8) . .
C2 C1 C7 121.4(7) . .
C8 C1 C7 122.4(7) . .
C3 C2 C1 122.2(8) . .
C3 C2 C6 118.6(7) . .
C1 C2 C6 119.1(8) . .
C2 C3 C26 120.2(8) . .
C2 C3 H3 119.9 . .
C26 C3 H3 119.9 . .
C12 C4 C7 119.6(8) . .
C12 C4 C13 117.2(8) . .
C7 C4 C13 123.2(9) . .
O8 C5 O7 122.5(8) . .
O8 C5 C9 121.5(7) . .
O7 C5 C9 115.9(8) . .
O2 C6 O1 124.8(8) . .
O2 C6 C2 119.8(7) . .
O1 C6 C2 114.8(8) . .
C9 C7 C4 117.2(8) . .
C9 C7 C1 120.8(7) . .
C4 C7 C1 122.0(8) . .
C11 C8 C1 119.3(8) . .
C11 C8 C18 118.8(8) . .
C1 C8 C18 121.9(9) . .
C15 C9 C7 120.8(8) . .
C15 C9 C5 118.5(8) . .
C7 C9 C5 120.7(8) . .
N1 C10 C21 122.8(9) . .
N1 C10 H10 118.6 . .
C21 C10 H10 118.6 . .
C26 C11 C8 123.0(9) . .
C26 C11 H11 118.5 . .
C8 C11 H11 118.5 . .
C28 C12 C4 122.3(9) . .
C28 C12 H12 118.8 . .
C4 C12 H12 118.8 . .
O4 C13 O3 125.6(8) . .
O4 C13 C4 120.4(8) . .
O3 C13 C4 113.8(8) . .
N1 C14 C32 123.0(10) . .
N1 C14 H14 118.5 . .
C32 C14 H14 118.5 . .
C9 C15 C28 121.2(9) . .
C9 C15 H15 119.4 . .
C28 C15 H15 119.4 . .
O5 C18 O6 120.7(9) . .
O5 C18 C8 124.8(8) . .
O6 C18 C8 114.5(9) . .
N2 C19 N3 124.8(9) . .
N2 C19 C21 116.9(9) . .
N3 C19 C21 118.3(8) . .
C33 C20 C31 113.8(12) . .
C33 C20 C29 124.9(12) . .
C31 C20 C29 121.2(12) . .
C23 C21 C10 118.4(9) . .
C23 C21 C19 120.2(9) . .
C10 C21 C19 121.2(9) . .
C21 C23 C32 119.1(10) . .
C21 C23 H23 120.4 . .
C32 C23 H23 120.4 . .
C11 C26 C3 118.9(9) . .
C11 C26 H26 120.5 . .
C3 C26 H26 120.5 . .
C12 C28 C15 118.8(10) . .
C12 C28 H28 120.6 . .
C15 C28 H28 120.6 . .
N5 C29 N2 123.2(9) . .
N5 C29 C20 120.5(10) . .
N2 C29 C20 116.3(10) . .
C35 C30 C31 116.8(15) . .
C35 C30 H30 121.6 . .
C31 C30 H30 121.6 . .
C30 C31 C20 122.2(14) . .
C30 C31 H31 118.9 . .
C20 C31 H31 118.9 . .
C14 C32 C23 118.8(10) . .
C14 C32 H32 120.6 . .
C23 C32 H32 120.6 . .
C20 C33 N6 127.4(15) . .
C20 C33 H33 116.3 . .
N6 C33 H33 116.3 . .
C35 N6 C33 110.8(15) . .
N6 C35 C30 128.9(17) . .
N6 C35 H35 115.6 . .
C30 C35 H35 115.6 . .
O3 Cd1 O11 99.5(2) 4_576 .
O3 Cd1 O8 86.1(2) 4_576 .
O11 Cd1 O8 168.4(2) . .
O3 Cd1 N1 96.4(2) 4_576 .
O11 Cd1 N1 87.7(2) . .
O8 Cd1 N1 81.6(2) . .
O3 Cd1 O2 160.6(2) 4_576 .
O11 Cd1 O2 87.9(2) . .
O8 Cd1 O2 89.95(19) . .
N1 Cd1 O2 101.7(2) . .
O3 Cd1 N4 84.1(2) 4_576 3_766
O11 Cd1 N4 88.9(2) . 3_766
O8 Cd1 N4 101.8(2) . 3_766
N1 Cd1 N4 176.7(3) . 3_766
O2 Cd1 N4 78.2(2) . 3_766
O1 Cd3 O7 126.3(2) . 4_575
O1 Cd3 O6 153.8(2) . 2_745
O7 Cd3 O6 79.1(2) 4_575 2_745
O1 Cd3 O10 86.0(2) . .
O7 Cd3 O10 85.5(2) 4_575 .
O6 Cd3 O10 90.7(3) 2_745 .
O1 Cd3 O9 86.8(2) . .
O7 Cd3 O9 83.5(3) 4_575 .
O6 Cd3 O9 103.9(3) 2_745 .
O10 Cd3 O9 159.7(2) . .
O1 Cd3 O5 108.5(2) . 2_745
O7 Cd3 O5 120.3(2) 4_575 2_745
O6 Cd3 O5 52.9(2) 2_745 2_745
O10 Cd3 O5 123.2(2) . 2_745
O9 Cd3 O5 77.1(2) . 2_745
C14 N1 C10 117.9(9) . .
C14 N1 Cd1 120.6(7) . .
C10 N1 Cd1 121.4(6) . .
C19 N2 C29 116.1(9) . .
C25 N3 C19 114.4(8) . .
C6 O1 Cd3 109.5(5) . .
C6 O2 Cd1 142.8(6) . .
C13 O3 Cd1 124.0(6) . 4_575
C18 O5 Cd3 88.1(5) . 2_755
C18 O6 Cd3 98.2(6) . 2_755
C5 O7 Cd3 111.1(6) . 4_576
C5 O8 Cd1 145.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C16 1.332(11) .
N4 C24 1.346(12) .
N4 Cd1 2.385(8) 3_766
C24 C27 1.393(15) .
C24 H24 0.9300 .
C27 C22 1.360(14) .
C27 H27 0.9300 .
C22 C17 1.375(13) .
C22 H22 0.9300 .
C16 C17 1.380(13) .
C16 H16 0.9300 .
C17 C25 1.505(13) .
C25 N3 1.336(12) .
C25 N5 1.339(11) .
N5 C29 1.329(13) .
C1 C2 1.417(11) .
C1 C8 1.449(12) .
C1 C7 1.472(12) .
C2 C3 1.381(12) .
C2 C6 1.519(11) .
C3 C26 1.405(12) .
C3 H3 0.9300 .
C4 C12 1.400(13) .
C4 C7 1.417(11) .
C4 C13 1.513(12) .
C5 O8 1.242(10) .
C5 O7 1.254(9) .
C5 C9 1.495(12) .
C6 O2 1.236(10) .
C6 O1 1.270(10) .
C7 C9 1.407(12) .
C8 C11 1.396(13) .
C8 C18 1.499(12) .
C9 C15 1.385(13) .
C10 N1 1.342(11) .
C10 C21 1.369(13) .
C10 H10 0.9300 .
C11 C26 1.355(13) .
C11 H11 0.9300 .
C12 C28 1.349(13) .
C12 H12 0.9300 .
C13 O4 1.213(11) .
C13 O3 1.275(10) .
C14 N1 1.329(12) .
C14 C32 1.370(14) .
C14 H14 0.9300 .
C15 C28 1.385(14) .
C15 H15 0.9300 .
C18 O5 1.240(11) .
C18 O6 1.273(11) .
C19 N2 1.326(12) .
C19 N3 1.341(11) .
C19 C21 1.477(13) .
C20 C33 1.362(17) .
C20 C31 1.403(16) .
C20 C29 1.442(14) .
C21 C23 1.383(13) .
C23 C32 1.373(14) .
C23 H23 0.9300 .
C26 H26 0.9300 .
C28 H28 0.9300 .
C29 N2 1.367(13) .
C30 C35 1.31(2) .
C30 C31 1.351(16) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N6 1.375(16) .
C33 H33 0.9300 .
N6 C35 1.35(2) .
C35 H35 0.9300 .
Cd1 O3 2.272(6) 4_576
Cd1 O11 2.287(5) .
Cd1 O8 2.315(5) .
Cd1 N1 2.334(8) .
Cd1 O2 2.363(5) .
Cd3 O1 2.212(6) .
Cd3 O7 2.305(6) 4_575
Cd3 O6 2.323(7) 2_745
Cd3 O10 2.338(7) .
Cd3 O9 2.398(7) .
Cd3 O5 2.558(6) 2_745
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C16 N4 C24 C27 0.3(16) . .
Cd1 N4 C24 C27 -177.5(9) 3_766 .
N4 C24 C27 C22 0.4(19) . .
C24 C27 C22 C17 -3(2) . .
C24 N4 C16 C17 1.7(14) . .
Cd1 N4 C16 C17 179.4(7) 3_766 .
C27 C22 C17 C16 5.0(18) . .
C27 C22 C17 C25 -175.5(11) . .
N4 C16 C17 C22 -4.3(15) . .
N4 C16 C17 C25 176.1(9) . .
C22 C17 C25 N3 177.8(10) . .
C16 C17 C25 N3 -2.7(15) . .
C22 C17 C25 N5 -0.5(15) . .
C16 C17 C25 N5 179.1(9) . .
N3 C25 N5 C29 -1.7(15) . .
C17 C25 N5 C29 176.4(9) . .
C8 C1 C2 C3 4.1(11) . .
C7 C1 C2 C3 -173.6(7) . .
C8 C1 C2 C6 -173.0(7) . .
C7 C1 C2 C6 9.3(11) . .
C1 C2 C3 C26 -4.7(12) . .
C6 C2 C3 C26 172.4(8) . .
C3 C2 C6 O2 -111.2(10) . .
C1 C2 C6 O2 66.0(11) . .
C3 C2 C6 O1 60.7(10) . .
C1 C2 C6 O1 -122.1(8) . .
C12 C4 C7 C9 -0.5(12) . .
C13 C4 C7 C9 -178.3(8) . .
C12 C4 C7 C1 179.3(8) . .
C13 C4 C7 C1 1.5(12) . .
C2 C1 C7 C9 -113.3(9) . .
C8 C1 C7 C9 69.1(10) . .
C2 C1 C7 C4 66.8(10) . .
C8 C1 C7 C4 -110.8(9) . .
C2 C1 C8 C11 -1.3(11) . .
C7 C1 C8 C11 176.5(7) . .
C2 C1 C8 C18 177.1(7) . .
C7 C1 C8 C18 -5.1(12) . .
C4 C7 C9 C15 3.5(12) . .
C1 C7 C9 C15 -176.4(8) . .
C4 C7 C9 C5 -174.3(7) . .
C1 C7 C9 C5 5.9(12) . .
O8 C5 C9 C15 -117.8(10) . .
O7 C5 C9 C15 57.6(12) . .
O8 C5 C9 C7 60.0(13) . .
O7 C5 C9 C7 -124.6(10) . .
C1 C8 C11 C26 -1.1(13) . .
C18 C8 C11 C26 -179.5(8) . .
C7 C4 C12 C28 -2.1(14) . .
C13 C4 C12 C28 175.8(9) . .
C12 C4 C13 O4 -123.0(10) . .
C7 C4 C13 O4 54.8(12) . .
C12 C4 C13 O3 52.7(11) . .
C7 C4 C13 O3 -129.4(8) . .
C7 C9 C15 C28 -3.9(14) . .
C5 C9 C15 C28 173.9(9) . .
C11 C8 C18 O5 -150.8(9) . .
C1 C8 C18 O5 30.8(13) . .
C11 C8 C18 O6 29.3(12) . .
C1 C8 C18 O6 -149.1(8) . .
N1 C10 C21 C23 -2.2(15) . .
N1 C10 C21 C19 -176.3(9) . .
N2 C19 C21 C23 7.3(14) . .
N3 C19 C21 C23 -170.4(10) . .
N2 C19 C21 C10 -178.6(9) . .
N3 C19 C21 C10 3.6(14) . .
C10 C21 C23 C32 0.3(17) . .
C19 C21 C23 C32 174.5(10) . .
C8 C11 C26 C3 0.6(14) . .
C2 C3 C26 C11 2.2(13) . .
C4 C12 C28 C15 1.8(16) . .
C9 C15 C28 C12 1.2(15) . .
C25 N5 C29 N2 -1.7(15) . .
C25 N5 C29 C20 177.6(10) . .
C33 C20 C29 N5 177.1(13) . .
C31 C20 C29 N5 1.0(18) . .
C33 C20 C29 N2 -3.6(19) . .
C31 C20 C29 N2 -179.8(11) . .
C35 C30 C31 C20 0(2) . .
C33 C20 C31 C30 1(2) . .
C29 C20 C31 C30 177.7(12) . .
N1 C14 C32 C23 -1.0(18) . .
C21 C23 C32 C14 1.2(18) . .
C31 C20 C33 N6 0(2) . .
C29 C20 C33 N6 -175.9(14) . .
C20 C33 N6 C35 -3(3) . .
C33 N6 C35 C30 3(3) . .
C31 C30 C35 N6 -2(3) . .
C32 C14 N1 C10 -0.8(15) . .
C32 C14 N1 Cd1 -175.8(9) . .
C21 C10 N1 C14 2.5(14) . .
C21 C10 N1 Cd1 177.4(7) . .
N3 C19 N2 C29 2.1(15) . .
C21 C19 N2 C29 -175.5(9) . .
N5 C29 N2 C19 1.4(15) . .
C20 C29 N2 C19 -177.8(10) . .
N5 C25 N3 C19 4.8(15) . .
C17 C25 N3 C19 -173.3(8) . .
N2 C19 N3 C25 -5.0(14) . .
C21 C19 N3 C25 172.6(9) . .
O2 C6 O1 Cd3 -11.4(11) . .
C2 C6 O1 Cd3 177.2(6) . .
O1 C6 O2 Cd1 -149.2(7) . .
C2 C6 O2 Cd1 21.8(14) . .
O4 C13 O3 Cd1 -6.3(12) . 4_575
C4 C13 O3 Cd1 178.2(5) . 4_575
O6 C18 O5 Cd3 3.1(9) . 2_755
C8 C18 O5 Cd3 -176.7(8) . 2_755
O5 C18 O6 Cd3 -3.5(10) . 2_755
C8 C18 O6 Cd3 176.4(6) . 2_755
O8 C5 O7 Cd3 3.2(12) . 4_576
C9 C5 O7 Cd3 -172.2(6) . 4_576
O7 C5 O8 Cd1 -144.9(8) . .
C9 C5 O8 Cd1 30.1(16) . .
