#------------------------------------------------------------------------------
#$Date: 2019-05-24 05:17:41 +0300 (Fri, 24 May 2019) $
#$Revision: 215468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021644
loop_
_publ_author_name
'Ren, Xiu-Hui'
'Li, Gang-Yuan'
'Du, Hua'
'Ma, Jian-Ping'
'Geng, Yan'
'Dong, Yu-bin'
_publ_section_title
;
 Thermally activated delayed fluorescent (TADF) coordination polymer with
 the generation of singlet oxygen
;
_journal_coeditor_code           YP3184
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619006119
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C39 H24 N2 O4) (H2 O1)1.5]'
_chemical_formula_moiety         'C39 H27 Cd N2 O5.5'
_chemical_formula_sum            'C39 H27 Cd N2 O5.5'
_chemical_formula_weight         724.03
_chemical_name_systematic
;
catena-Poly[hemi-μ-aqua-aqua(μ₃-4,4'-{9,9'-spirobi[10H-\
acridine]-10,10'-diyl}dibenzoato)cadmium(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.581(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4361(19)
_cell_length_b                   9.0861(9)
_cell_length_c                   40.473(2)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7010
_cell_measurement_theta_min      7.0430
_cell_volume                     9563.5(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9679
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            16822
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.624
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1147P)²+0.6298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                5609
_reflns_number_total             8499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3184sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C39 H27 Cd N2 O5.50'
_cod_database_code               2021644
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.5584(3) 0.7956(8) 0.29867(12) 0.106(2) Uani d . 1 1
C C2 0.5682(2) 0.6943(6) 0.32910(13) 0.0791(14) Uani d . 1 1
C C3 0.5327(2) 0.6755(6) 0.34653(12) 0.0755(13) Uani d . 1 1
H H3 0.5011 0.7231 0.3388 0.091 Uiso calc R 1 1
C C4 0.5444(2) 0.5851(6) 0.37567(12) 0.0694(12) Uani d . 1 1
H H4 0.5204 0.5716 0.3872 0.083 Uiso calc R 1 1
C C5 0.5911(2) 0.5156(5) 0.38766(12) 0.0625(11) Uani d . 1 1
C C6 0.6267(2) 0.5341(7) 0.37075(16) 0.0885(17) Uani d . 1 1
H H6 0.6580 0.4851 0.3787 0.106 Uiso calc R 1 1
C C7 0.6162(2) 0.6263(7) 0.34158(13) 0.0885(17) Uani d . 1 1
H H7 0.6409 0.6419 0.3307 0.106 Uiso calc R 1 1
C C8 0.62467(15) 0.4923(4) 0.45093(11) 0.0497(9) Uani d . 1 1
C C9 0.64304(16) 0.6383(5) 0.45344(12) 0.0586(10) Uani d . 1 1
H H9 0.6404 0.6909 0.4332 0.070 Uiso calc R 1 1
C C10 0.66477(16) 0.7036(5) 0.48533(12) 0.0608(10) Uani d . 1 1
H H10 0.6765 0.8001 0.4865 0.073 Uiso calc R 1 1
C C11 0.66945(15) 0.6279(5) 0.51564(13) 0.0607(11) Uani d . 1 1
H H11 0.6846 0.6718 0.5372 0.073 Uiso calc R 1 1
C C12 0.65121(16) 0.4854(4) 0.51333(12) 0.0525(9) Uani d . 1 1
H H12 0.6537 0.4349 0.5338 0.063 Uiso calc R 1 1
C C13 0.62916(13) 0.4142(4) 0.48160(10) 0.0439(8) Uani d . 1 1
C C14 0.60750(13) 0.2580(4) 0.48100(10) 0.0458(8) Uani d . 1 1
C C15 0.59464(13) 0.1907(4) 0.44474(10) 0.0486(8) Uani d . 1 1
C C16 0.59139(16) 0.2758(5) 0.41552(10) 0.0558(9) Uani d . 1 1
C C17 0.5745(2) 0.2097(6) 0.38240(12) 0.0726(13) Uani d . 1 1
H H17 0.5712 0.2664 0.3627 0.087 Uiso calc R 1 1
C C18 0.5627(2) 0.0610(6) 0.37884(14) 0.0752(14) Uani d . 1 1
H H18 0.5518 0.0181 0.3568 0.090 Uiso calc R 1 1
C C19 0.5674(2) -0.0239(5) 0.40832(14) 0.0717(13) Uani d . 1 1
H H19 0.5598 -0.1239 0.4062 0.086 Uiso calc R 1 1
C C20 0.58333(18) 0.0416(5) 0.44068(13) 0.0612(11) Uani d . 1 1
H H20 0.5866 -0.0155 0.4603 0.073 Uiso calc R 1 1
C C21 0.64751(13) 0.1647(4) 0.50724(10) 0.0459(8) Uani d . 1 1
C C22 0.69388(14) 0.1350(4) 0.50128(12) 0.0538(9) Uani d . 1 1
H H22 0.6992 0.1715 0.4812 0.065 Uiso calc R 1 1
C C23 0.73240(16) 0.0523(5) 0.52445(14) 0.0623(11) Uani d . 1 1
H H23 0.7633 0.0353 0.5202 0.075 Uiso calc R 1 1
C C24 0.72417(18) -0.0034(5) 0.55340(15) 0.0652(12) Uani d . 1 1
H H24 0.7495 -0.0608 0.5687 0.078 Uiso calc R 1 1
C C25 0.6791(2) 0.0231(6) 0.56065(14) 0.0674(12) Uani d . 1 1
H H25 0.6746 -0.0150 0.5808 0.081 Uiso calc R 1 1
C C26 0.63992(15) 0.1085(5) 0.53733(11) 0.0543(9) Uani d . 1 1
C C27 0.55297(16) 0.2083(5) 0.52074(12) 0.0587(10) Uani d . 1 1
C C28 0.50587(18) 0.2225(6) 0.52781(14) 0.0727(13) Uani d . 1 1
H H28 0.5027 0.1855 0.5485 0.087 Uiso calc R 1 1
C C29 0.46532(16) 0.2903(6) 0.50434(15) 0.0762(14) Uani d . 1 1
H H29 0.4341 0.2956 0.5087 0.091 Uiso calc R 1 1
C C30 0.46954(17) 0.3506(6) 0.47460(14) 0.0712(13) Uani d . 1 1
H H30 0.4420 0.4008 0.4593 0.085 Uiso calc R 1 1
C C31 0.51546(15) 0.3359(5) 0.46752(12) 0.0598(10) Uani d . 1 1
H H31 0.5179 0.3736 0.4467 0.072 Uiso calc R 1 1
C C32 0.55763(13) 0.2673(4) 0.49024(10) 0.0498(9) Uani d . 1 1
C C33 0.59179(17) 0.1076(6) 0.57899(12) 0.0630(11) Uani d . 1 1
C C34 0.5714(2) -0.0190(6) 0.58660(14) 0.0733(14) Uani d . 1 1
H H34 0.5596 -0.0905 0.5695 0.088 Uiso calc R 1 1
C C35 0.5681(2) -0.0430(6) 0.61983(15) 0.0792(14) Uani d . 1 1
H H35 0.5540 -0.1301 0.6248 0.095 Uiso calc R 1 1
C C36 0.5853(2) 0.0607(6) 0.64484(13) 0.0730(13) Uani d . 1 1
C C37 0.6055(3) 0.1877(8) 0.63714(16) 0.108(2) Uani d . 1 1
H H37 0.6173 0.2590 0.6543 0.130 Uiso calc R 1 1
C C38 0.6088(3) 0.2130(7) 0.60375(16) 0.103(2) Uani d . 1 1
H H38 0.6225 0.3006 0.5987 0.123 Uiso calc R 1 1
C C39 0.5798(3) 0.0383(8) 0.68039(15) 0.0851(16) Uani d . 1 1
Cd Cd1 0.559298(17) 0.02398(6) 0.741018(9) 0.0866(2) Uani d . 1 1
N N1 0.60290(16) 0.4276(4) 0.41861(9) 0.0632(9) Uani d . 1 1
N N2 0.59425(14) 0.1350(5) 0.54462(10) 0.0691(10) Uani d . 1 1
O O1 0.56019(18) -0.0740(5) 0.68698(10) 0.0923(11) Uani d . 1 1
O O2 0.5947(2) 0.1424(7) 0.70227(12) 0.1301(19) Uani d . 1 1
O O3 0.5889(2) 0.8127(7) 0.28346(12) 0.142(2) Uani d . 1 1
O O4 0.5179(3) 0.8665(8) 0.29007(13) 0.154(3) Uani d . 1 1
O O5 0.5000 -0.1318(9) 0.7500 0.208(6) Uani d S 1 2
H H5A 0.4849 -0.1937 0.7298 0.250 Uiso calc PR 0.50 1
H H5B 0.5151 -0.1937 0.7702 0.250 Uiso calc PR 0.50 1
O O6 0.6240(4) -0.1355(13) 0.76825(19) 0.303(7) Uani d . 1 1
H H6A 0.6368 -0.1803 0.7512 0.454 Uiso d R 1 1
H H6B 0.6512 -0.0817 0.7847 0.454 Uiso d R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 C1 C2 . . 122.1(7) ?
O3 C1 O4 . . 120.1(6) ?
O4 C1 C2 . . 117.8(7) ?
C3 C2 C1 . . 121.7(6) ?
C3 C2 C7 . . 119.8(5) ?
C7 C2 C1 . . 118.4(6) ?
C2 C3 H3 . . 120.1 ?
C2 C3 C4 . . 119.7(5) ?
C4 C3 H3 . . 120.1 ?
C3 C4 H4 . . 119.6 ?
C5 C4 C3 . . 120.7(5) ?
C5 C4 H4 . . 119.6 ?
C4 C5 N1 . . 119.4(4) ?
C6 C5 C4 . . 120.1(4) ?
C6 C5 N1 . . 120.5(4) ?
C5 C6 H6 . . 119.8 ?
C5 C6 C7 . . 120.4(5) ?
C7 C6 H6 . . 119.8 ?
C2 C7 C6 . . 119.2(5) ?
C2 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C13 C8 C9 . . 118.9(4) ?
N1 C8 C9 . . 120.3(4) ?
N1 C8 C13 . . 120.8(4) ?
C8 C9 H9 . . 119.6 ?
C10 C9 C8 . . 120.8(4) ?
C10 C9 H9 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
C9 C10 C11 . . 120.8(4) ?
C11 C10 H10 . . 119.6 ?
C10 C11 H11 . . 120.7 ?
C10 C11 C12 . . 118.7(4) ?
C12 C11 H11 . . 120.7 ?
C11 C12 H12 . . 118.7 ?
C11 C12 C13 . . 122.7(4) ?
C13 C12 H12 . . 118.7 ?
C8 C13 C14 . . 122.0(3) ?
C12 C13 C8 . . 118.1(4) ?
C12 C13 C14 . . 119.8(3) ?
C15 C14 C13 . . 110.9(3) ?
C15 C14 C32 . . 107.8(3) ?
C21 C14 C13 . . 108.3(3) ?
C21 C14 C15 . . 110.1(3) ?
C21 C14 C32 . . 111.3(3) ?
C32 C14 C13 . . 108.5(3) ?
C16 C15 C14 . . 121.8(3) ?
C20 C15 C14 . . 118.7(4) ?
C20 C15 C16 . . 119.4(4) ?
C15 C16 C17 . . 119.0(4) ?
C15 C16 N1 . . 121.1(4) ?
C17 C16 N1 . . 119.9(4) ?
C16 C17 H17 . . 119.6 ?
C18 C17 C16 . . 120.7(5) ?
C18 C17 H17 . . 119.6 ?
C17 C18 H18 . . 120.1 ?
C17 C18 C19 . . 119.8(5) ?
C19 C18 H18 . . 120.1 ?
C18 C19 H19 . . 120.3 ?
C20 C19 C18 . . 119.4(4) ?
C20 C19 H19 . . 120.3 ?
C15 C20 H20 . . 119.1 ?
C19 C20 C15 . . 121.7(5) ?
C19 C20 H20 . . 119.1 ?
C22 C21 C14 . . 118.9(3) ?
C22 C21 C26 . . 118.5(4) ?
C26 C21 C14 . . 122.6(3) ?
C21 C22 H22 . . 119.1 ?
C23 C22 C21 . . 121.8(4) ?
C23 C22 H22 . . 119.1 ?
C22 C23 H23 . . 120.5 ?
C24 C23 C22 . . 118.9(4) ?
C24 C23 H23 . . 120.5 ?
C23 C24 H24 . . 119.2 ?
C23 C24 C25 . . 121.6(4) ?
C25 C24 H24 . . 119.2 ?
C24 C25 H25 . . 120.1 ?
C24 C25 C26 . . 119.7(4) ?
C26 C25 H25 . . 120.1 ?
C21 C26 C25 . . 119.3(4) ?
C21 C26 N2 . . 120.9(4) ?
N2 C26 C25 . . 119.8(4) ?
C32 C27 C28 . . 119.6(4) ?
C32 C27 N2 . . 120.9(3) ?
N2 C27 C28 . . 119.5(4) ?
C27 C28 H28 . . 120.1 ?
C29 C28 C27 . . 119.8(4) ?
C29 C28 H28 . . 120.1 ?
C28 C29 H29 . . 119.4 ?
C28 C29 C30 . . 121.3(4) ?
C30 C29 H29 . . 119.4 ?
C29 C30 H30 . . 120.5 ?
C29 C30 C31 . . 118.9(4) ?
C31 C30 H30 . . 120.5 ?
C30 C31 H31 . . 118.9 ?
C32 C31 C30 . . 122.1(4) ?
C32 C31 H31 . . 118.9 ?
C27 C32 C14 . . 122.6(3) ?
C31 C32 C14 . . 119.2(4) ?
C31 C32 C27 . . 118.2(3) ?
C34 C33 C38 . . 120.0(5) ?
C34 C33 N2 . . 121.1(5) ?
C38 C33 N2 . . 118.8(5) ?
C33 C34 H34 . . 119.6 ?
C33 C34 C35 . . 120.7(5) ?
C35 C34 H34 . . 119.6 ?
C34 C35 H35 . . 120.1 ?
C36 C35 C34 . . 119.8(5) ?
C36 C35 H35 . . 120.1 ?
C35 C36 C37 . . 119.4(5) ?
C35 C36 C39 . . 120.1(5) ?
C37 C36 C39 . . 120.4(5) ?
C36 C37 H37 . . 119.4 ?
C36 C37 C38 . . 121.2(6) ?
C38 C37 H37 . . 119.4 ?
C33 C38 C37 . . 118.9(6) ?
C33 C38 H38 . . 120.6 ?
C37 C38 H38 . . 120.6 ?
C36 C39 Cd1 . . 172.2(5) ?
O1 C39 C36 . . 120.4(5) ?
O1 C39 Cd1 . . 61.7(3) ?
O1 C39 O2 . . 122.4(5) ?
O2 C39 C36 . . 117.1(6) ?
O2 C39 Cd1 . . 61.0(3) ?
O1 Cd1 C39 . . 27.01(16) ?
O2 Cd1 C39 . . 28.21(17) ?
O2 Cd1 O1 . . 55.14(16) y
O3 Cd1 C39 6_566 . 122.9(2) ?
O3 Cd1 O1 6_566 . 149.0(2) ?
O3 Cd1 O2 6_566 . 94.8(2) y
O3 Cd1 O4 6_566 5_666 100.3(2) ?
O3 Cd1 O5 6_566 . 113.4(2) y
O3 Cd1 O6 6_566 . 90.8(3) y
O4 Cd1 C39 5_666 . 84.5(2) ?
O4 Cd1 O1 5_666 . 86.37(19) ?
O4 Cd1 O2 5_666 . 86.7(2) ?
O5 Cd1 C39 . . 123.00(17) ?
O5 Cd1 O1 . . 97.59(15) y
O5 Cd1 O2 . . 149.42(13) ?
O5 Cd1 O4 . 5_666 77.1(2) ?
O5 Cd1 O6 . . 90.8(4) y
O6 Cd1 C39 . . 96.6(3) ?
O6 Cd1 O1 . . 88.4(2) y
O6 Cd1 O2 . . 100.9(4) y
O6 Cd1 O4 . 5_666 166.0(4) y
C8 N1 C5 . . 119.9(4) ?
C8 N1 C16 . . 121.0(4) ?
C16 N1 C5 . . 119.1(4) ?
C26 N2 C27 . . 121.2(3) ?
C26 N2 C33 . . 119.8(4) ?
C27 N2 C33 . . 118.3(3) ?
C39 O1 Cd1 . . 91.3(3) ?
C39 O2 Cd1 . . 90.8(4) ?
C1 O3 Cd1 . 6_565 109.9(5) ?
C1 O4 Cd1 . 5_666 164.3(5) ?
Cd1 O5 Cd1 2_656 . 102.9(3) ?
Cd1 O5 H5A . . 111.2 ?
Cd1 O5 H5A 2_656 . 111.2 ?
Cd1 O5 H5B . . 111.2 ?
Cd1 O5 H5B 2_656 . 111.2 ?
H5A O5 H5B . . 109.1 ?
Cd1 O6 H6A . . 109.1 ?
Cd1 O6 H6B . . 108.9 ?
H6A O6 H6B . . 109.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.491(7) ?
C1 O3 . 1.198(9) ?
C1 O4 . 1.233(9) ?
C2 C3 . 1.385(7) ?
C2 C7 . 1.394(8) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.388(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.371(7) ?
C5 C6 . 1.369(8) ?
C5 N1 . 1.434(6) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.400(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.411(6) ?
C8 C13 . 1.401(6) ?
C8 N1 . 1.384(6) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.372(6) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.376(6) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.380(6) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.392(6) ?
C13 C14 . 1.536(5) ?
C14 C15 . 1.524(5) ?
C14 C21 . 1.519(5) ?
C14 C32 . 1.531(5) ?
C15 C16 . 1.392(6) ?
C15 C20 . 1.387(6) ?
C16 C17 . 1.406(6) ?
C16 N1 . 1.411(6) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.386(7) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.392(8) ?
C19 H19 . 0.9300 ?
C19 C20 . 1.377(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.395(5) ?
C21 C26 . 1.396(5) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.389(6) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.360(7) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.379(7) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.416(6) ?
C26 N2 . 1.397(5) ?
C27 C28 . 1.416(5) ?
C27 C32 . 1.388(6) ?
C27 N2 . 1.401(6) ?
C28 H28 . 0.9300 ?
C28 C29 . 1.359(7) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.360(7) ?
C30 H30 . 0.9300 ?
C30 C31 . 1.385(6) ?
C31 H31 . 0.9300 ?
C31 C32 . 1.377(5) ?
C33 C34 . 1.356(7) ?
C33 C38 . 1.357(7) ?
C33 N2 . 1.436(5) ?
C34 H34 . 0.9300 ?
C34 C35 . 1.394(7) ?
C35 H35 . 0.9300 ?
C35 C36 . 1.353(7) ?
C36 C37 . 1.358(8) ?
C36 C39 . 1.508(7) ?
C37 H37 . 0.9300 ?
C37 C38 . 1.403(8) ?
C38 H38 . 0.9300 ?
C39 Cd1 . 2.689(6) ?
C39 O1 . 1.222(7) ?
C39 O2 . 1.271(7) ?
Cd1 O1 . 2.369(4) y
Cd1 O2 . 2.352(5) y
Cd1 O3 6_566 2.219(4) y
Cd1 O4 5_666 2.316(6) y
Cd1 O5 . 2.272(5) y
Cd1 O6 . 2.284(7) y
O3 Cd1 6_565 2.219(4) ?
O4 Cd1 5_666 2.316(6) ?
O5 Cd1 2_656 2.272(5) ?
O5 H5A . 0.9700 ?
O5 H5B . 0.9700 ?
O6 H6A . 0.9600 ?
O6 H6B . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C23 H23 Cg1 2_656 0.93 2.66 3.5712(4) 168
C29 H29 Cg1 3_666 0.93 2.69 3.5457(4) 154
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 C2 C3 C4 . . -177.1(5)
C1 C2 C7 C6 . . 178.2(6)
C2 C1 O3 Cd1 . 6_565 -178.7(5)
C2 C1 O4 Cd1 . 5_666 -132(2)
C2 C3 C4 C5 . . 0.8(8)
C3 C2 C7 C6 . . 3.0(9)
C3 C4 C5 C6 . . -0.4(8)
C3 C4 C5 N1 . . 177.6(4)
C4 C5 C6 C7 . . 1.3(9)
C4 C5 N1 C8 . . -87.5(6)
C4 C5 N1 C16 . . 91.7(6)
C5 C6 C7 C2 . . -2.6(10)
C6 C5 N1 C8 . . 90.5(6)
C6 C5 N1 C16 . . -90.3(6)
C7 C2 C3 C4 . . -2.1(8)
C8 C9 C10 C11 . . 0.4(6)
C8 C13 C14 C15 . . 14.7(5)
C8 C13 C14 C21 . . 135.6(3)
C8 C13 C14 C32 . . -103.5(4)
C9 C8 C13 C12 . . 0.7(5)
C9 C8 C13 C14 . . 176.7(3)
C9 C8 N1 C5 . . -10.4(6)
C9 C8 N1 C16 . . 170.4(4)
C9 C10 C11 C12 . . -0.9(6)
C10 C11 C12 C13 . . 1.3(6)
C11 C12 C13 C8 . . -1.2(6)
C11 C12 C13 C14 . . -177.3(3)
C12 C13 C14 C15 . . -169.3(3)
C12 C13 C14 C21 . . -48.5(4)
C12 C13 C14 C32 . . 72.4(4)
C13 C8 C9 C10 . . -0.3(6)
C13 C8 N1 C5 . . 170.0(4)
C13 C8 N1 C16 . . -9.2(6)
C13 C14 C15 C16 . . -14.6(5)
C13 C14 C15 C20 . . 168.7(3)
C13 C14 C21 C22 . . -65.9(4)
C13 C14 C21 C26 . . 113.6(4)
C13 C14 C32 C27 . . -113.3(4)
C13 C14 C32 C31 . . 67.0(5)
C14 C15 C16 C17 . . -173.9(4)
C14 C15 C16 N1 . . 3.8(6)
C14 C15 C20 C19 . . 174.7(4)
C14 C21 C22 C23 . . 179.1(4)
C14 C21 C26 C25 . . -179.7(4)
C14 C21 C26 N2 . . 0.5(6)
C15 C14 C21 C22 . . 55.5(5)
C15 C14 C21 C26 . . -125.1(4)
C15 C14 C32 C27 . . 126.6(4)
C15 C14 C32 C31 . . -53.1(5)
C15 C16 C17 C18 . . -2.0(7)
C15 C16 N1 C5 . . -170.0(4)
C15 C16 N1 C8 . . 9.3(6)
C16 C15 C20 C19 . . -2.0(7)
C16 C17 C18 C19 . . 0.3(8)
C17 C16 N1 C5 . . 7.6(7)
C17 C16 N1 C8 . . -173.1(4)
C17 C18 C19 C20 . . 0.5(8)
C18 C19 C20 C15 . . 0.4(8)
C20 C15 C16 C17 . . 2.8(6)
C20 C15 C16 N1 . . -179.6(4)
C21 C14 C15 C16 . . -134.5(4)
C21 C14 C15 C20 . . 48.9(5)
C21 C14 C32 C27 . . 5.7(5)
C21 C14 C32 C31 . . -174.0(4)
C21 C22 C23 C24 . . 1.3(7)
C21 C26 N2 C27 . . 5.3(7)
C21 C26 N2 C33 . . -165.0(4)
C22 C21 C26 C25 . . -0.2(6)
C22 C21 C26 N2 . . 179.9(4)
C22 C23 C24 C25 . . -1.5(7)
C23 C24 C25 C26 . . 0.9(8)
C24 C25 C26 C21 . . 0.0(7)
C24 C25 C26 N2 . . 179.8(5)
C25 C26 N2 C27 . . -174.5(5)
C25 C26 N2 C33 . . 15.1(7)
C26 C21 C22 C23 . . -0.4(6)
C27 C28 C29 C30 . . -2.7(8)
C28 C27 C32 C14 . . 179.2(4)
C28 C27 C32 C31 . . -1.1(7)
C28 C27 N2 C26 . . 174.8(5)
C28 C27 N2 C33 . . -14.6(7)
C28 C29 C30 C31 . . 3.1(8)
C29 C30 C31 C32 . . -2.6(7)
C30 C31 C32 C14 . . -178.7(4)
C30 C31 C32 C27 . . 1.6(7)
C32 C14 C15 C16 . . 104.0(4)
C32 C14 C15 C20 . . -72.7(4)
C32 C14 C21 C22 . . 175.0(3)
C32 C14 C21 C26 . . -5.6(5)
C32 C27 C28 C29 . . 1.6(8)
C32 C27 N2 C26 . . -5.2(7)
C32 C27 N2 C33 . . 165.3(4)
C33 C34 C35 C36 . . 0.0(9)
C34 C33 C38 C37 . . 0.7(10)
C34 C33 N2 C26 . . -98.3(6)
C34 C33 N2 C27 . . 91.1(6)
C34 C35 C36 C37 . . 0.3(9)
C34 C35 C36 C39 . . 177.5(6)
C35 C36 C37 C38 . . 0.0(11)
C35 C36 C39 Cd1 . . -103(3)
C35 C36 C39 O1 . . 0.6(9)
C35 C36 C39 O2 . . -177.1(6)
C36 C37 C38 C33 . . -0.5(11)
C36 C39 Cd1 O1 . . 108(4)
C36 C39 Cd1 O2 . . -78(3)
C36 C39 Cd1 O3 . 6_566 -84(3)
C36 C39 Cd1 O4 . 5_666 15(3)
C36 C39 Cd1 O5 . . 86(3)
C36 C39 Cd1 O6 . . -18E1(10)
C36 C39 O1 Cd1 . . -171.4(5)
C36 C39 O2 Cd1 . . 171.4(5)
C37 C36 C39 Cd1 . . 74(4)
C37 C36 C39 O1 . . 177.8(6)
C37 C36 C39 O2 . . 0.1(10)
C38 C33 C34 C35 . . -0.4(9)
C38 C33 N2 C26 . . 83.7(7)
C38 C33 N2 C27 . . -86.9(6)
C39 C36 C37 C38 . . -177.2(6)
C39 Cd1 O5 Cd1 . 2_656 -116.36(19)
N1 C5 C6 C7 . . -176.6(5)
N1 C8 C9 C10 . . -179.9(4)
N1 C8 C13 C12 . . -179.7(4)
N1 C8 C13 C14 . . -3.7(6)
N1 C16 C17 C18 . . -179.6(5)
N2 C27 C28 C29 . . -178.4(5)
N2 C27 C32 C14 . . -0.8(7)
N2 C27 C32 C31 . . 178.9(4)
N2 C33 C34 C35 . . -178.4(5)
N2 C33 C38 C37 . . 178.7(6)
O1 C39 Cd1 O2 . . 174.1(7)
O1 C39 Cd1 O3 . 6_566 168.5(4)
O1 C39 Cd1 O4 . 5_666 -92.8(4)
O1 C39 Cd1 O5 . . -22.0(5)
O1 C39 Cd1 O6 . . 73.2(5)
O1 C39 O2 Cd1 . . -6.2(7)
O1 Cd1 O2 C39 . . 3.3(4)
O1 Cd1 O5 Cd1 . 2_656 -126.24(11)
O2 C39 Cd1 O1 . . -174.1(7)
O2 C39 Cd1 O3 . 6_566 -5.6(5)
O2 C39 Cd1 O4 . 5_666 93.2(5)
O2 C39 Cd1 O5 . . 163.9(4)
O2 C39 Cd1 O6 . . -100.8(6)
O2 C39 O1 Cd1 . . 6.1(7)
O2 Cd1 O1 C39 . . -3.4(4)
O2 Cd1 O5 Cd1 . 2_656 -101.5(4)
O3 C1 C2 C3 . . 180.0(7)
O3 C1 C2 C7 . . 4.8(10)
O3 C1 O4 Cd1 . 5_666 50(3)
O3 Cd1 O1 C39 6_566 . -19.0(6)
O3 Cd1 O2 C39 6_566 . 175.3(4)
O3 Cd1 O5 Cd1 6_566 2_656 54.05(19)
O4 C1 C2 C3 . . 2.3(10)
O4 C1 C2 C7 . . -172.8(7)
O4 C1 O3 Cd1 . 6_565 -1.1(9)
O4 Cd1 O1 C39 5_666 . 85.1(4)
O4 Cd1 O2 C39 5_666 . -84.6(5)
O4 Cd1 O5 Cd1 5_666 2_656 -41.74(16)
O5 Cd1 O1 C39 . . 161.5(4)
O5 Cd1 O2 C39 . . -27.1(7)
O6 Cd1 O1 C39 . . -107.9(5)
O6 Cd1 O2 C39 . . 83.5(5)
O6 Cd1 O5 Cd1 . 2_656 145.28(19)

_cod_database_fobs_code 2021644
