#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:55:02 +0300 (Sat, 06 May 2017) $
#$Revision: 196381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227905.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_7227905
loop_
_publ_author_name
'Gupta, Anoop K.'
'Tomar, Kapil'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Cd(ii) coordination polymers constructed with a flexible carboxylate
 linker and pyridyl co-linkers: variation in the network topologies and
 photoluminescence properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2253
_journal_paper_doi               10.1039/C7CE00156H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C62 H46 Cd3 N6 O16'
_chemical_formula_sum            'C62 H46 Cd3 N6 O16'
_chemical_formula_weight         1468.28
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.402(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.164(5)
_cell_length_b                   11.755(5)
_cell_length_c                   20.199(4)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.09
_cell_volume                     3310.2(19)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0593
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4301
_reflns_number_total             6170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00156h2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7227900--7227905.cif.'
_cod_database_code               7227905
_shelx_shelxl_version_number     2016/4
_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, -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
CD1 Cd -0.08828(4) -0.00098(4) 0.88906(3) 0.01360(17) Uani 1 1 d . . .
CD2 Cd 0.500000 0.21012(6) 0.750000 0.0173(2) Uani 1 2 d S T P
O6 O 0.7098(4) 0.2662(4) 0.9211(3) 0.0294(13) Uani 1 1 d . . .
O2 O 0.0905(3) -0.0036(4) 0.7262(3) 0.0188(11) Uani 1 1 d . . .
O5 O 0.5598(4) 0.2090(4) 0.8801(3) 0.0272(12) Uani 1 1 d . . .
O7 O 0.4508(4) 0.1317(5) 1.0176(3) 0.0400(15) Uani 1 1 d . . .
O1 O 0.2260(3) 0.0510(4) 0.7337(2) 0.0201(11) Uani 1 1 d . . .
O3 O 0.0727(3) -0.0255(4) 0.9680(3) 0.0207(11) Uani 1 1 d . . .
O4 O 0.2008(3) 0.0261(4) 1.0766(2) 0.0202(11) Uani 1 1 d . . .
O1W O 0.3399(3) 0.2211(4) 0.7237(3) 0.0266(12) Uani 1 1 d . . .
H1WA H 0.326804 0.162281 0.741395 0.040 Uiso 1 1 d R U .
H1WB H 0.302091 0.224349 0.675339 0.040 Uiso 1 1 d R U .
N3 N 0.500000 0.0129(6) 0.750000 0.0192(19) Uani 1 2 d S T P
N2 N -0.0595(4) 0.1952(5) 0.9013(3) 0.0212(14) Uani 1 1 d . . .
C16 C 0.6437(6) 0.2337(6) 0.9313(4) 0.0229(17) Uani 1 1 d . U .
C15 C 0.6679(5) 0.2290(6) 1.0154(4) 0.0234(16) Uani 1 1 d . U .
C14 C 0.7596(5) 0.2608(6) 1.0715(4) 0.0275(17) Uani 1 1 d . U .
H14 H 0.803221 0.283477 1.056989 0.033 Uiso 1 1 calc R U .
C20 C -0.1067(6) 0.3726(6) 0.9293(4) 0.0298(18) Uani 1 1 d . U .
H20 H -0.136557 0.410235 0.952060 0.036 Uiso 1 1 calc R U .
C13 C 0.7883(6) 0.2595(6) 1.1496(4) 0.0314(18) Uani 1 1 d . U .
H13 H 0.850710 0.278475 1.186718 0.038 Uiso 1 1 calc R U .
C19 C -0.1003(6) 0.2552(6) 0.9318(4) 0.0290(19) Uani 1 1 d . U .
H19 H -0.126584 0.216170 0.956851 0.035 Uiso 1 1 calc R U .
C12 C 0.7219(6) 0.2297(7) 1.1699(4) 0.0334(19) Uani 1 1 d . U .
H12 H 0.739110 0.230775 1.221347 0.040 Uiso 1 1 calc R U .
C11 C 0.6317(6) 0.1987(7) 1.1159(4) 0.035(2) Uani 1 1 d . U .
H11 H 0.588516 0.178368 1.131415 0.042 Uiso 1 1 calc R U .
C10 C 0.6013(5) 0.1962(7) 1.0373(4) 0.0292(18) Uani 1 1 d . U .
C9 C 0.5025(5) 0.1558(7) 0.9792(4) 0.0319(19) Uani 1 1 d . U .
H9A H 0.469324 0.213985 0.940568 0.038 Uiso 1 1 calc R U .
H9B H 0.506732 0.087799 0.953885 0.038 Uiso 1 1 calc R U .
C5 C 0.3572(5) 0.0949(7) 0.9707(4) 0.0283(18) Uani 1 1 d . U .
C23 C -0.0208(6) 0.2529(6) 0.8676(5) 0.035(2) Uani 1 1 d . U .
H23 H 0.007436 0.212446 0.844604 0.041 Uiso 1 1 calc R U .
C4 C 0.3055(5) 0.0734(6) 1.0068(4) 0.0229(16) Uani 1 1 d . U .
H4 H 0.334187 0.083128 1.059590 0.027 Uiso 1 1 calc R U .
C6 C 0.3142(5) 0.0829(7) 0.8918(4) 0.0270(17) Uani 1 1 d . U .
H6 H 0.348592 0.098717 0.867384 0.032 Uiso 1 1 calc R U .
C24 C -0.0734(5) 0.5559(6) 0.8892(4) 0.0216(16) Uani 1 1 d . U .
C1 C 0.2193(5) 0.0471(6) 0.8493(4) 0.0198(15) Uani 1 1 d . U .
C21 C -0.0686(5) 0.4331(6) 0.8929(4) 0.0210(16) Uani 1 1 d . U .
C3 C 0.2122(5) 0.0377(5) 0.9649(4) 0.0158(10) Uani 1 1 d . U .
C2 C 0.1676(5) 0.0257(5) 0.8859(4) 0.0175(15) Uani 1 1 d . U .
H2 H 0.103615 0.003602 0.857571 0.021 Uiso 1 1 calc R U .
C8 C 0.1589(5) 0.0123(5) 1.0055(4) 0.0158(10) Uani 1 1 d . U .
C22 C -0.0203(6) 0.3711(7) 0.8646(5) 0.040(2) Uani 1 1 d . U .
H22 H 0.012252 0.408199 0.843904 0.048 Uiso 1 1 calc R U .
C7 C 0.1759(5) 0.0302(5) 0.7638(4) 0.0170(15) Uani 1 1 d . U .
C25 C -0.1347(5) 0.6170(6) 0.9066(4) 0.0296(18) Uani 1 1 d . U .
H25 H -0.173903 0.577513 0.920038 0.036 Uiso 1 1 calc R U .
C26 C -0.0220(6) 0.6255(6) 0.8671(4) 0.0306(18) Uani 1 1 d . U .
H26 H 0.018902 0.591842 0.852959 0.037 Uiso 1 1 calc R U .
C27 C 0.5813(5) -0.0472(6) 0.7782(4) 0.0237(17) Uani 1 1 d . U .
H27 H 0.638956 -0.007821 0.798192 0.028 Uiso 1 1 calc R U .
C28 C 0.5838(5) -0.1624(6) 0.7791(4) 0.0267(17) Uani 1 1 d . U .
H28 H 0.642991 -0.198338 0.799680 0.032 Uiso 1 1 calc R U .
C29 C 0.500000 -0.2306(9) 0.750000 0.017(2) Uani 1 2 d S TU P
C30 C 0.500000 -0.3540(7) 0.750000 0.018(2) Uani 1 2 d S TU P
C31 C 0.5750(6) -0.4106(6) 0.8069(4) 0.0317(19) Uani 1 1 d . U .
H31 H 0.626880 -0.371720 0.845915 0.038 Uiso 1 1 calc R U .
C32 C 0.5721(6) -0.5299(6) 0.8053(4) 0.0265(13) Uani 1 1 d . U .
H32 H 0.622759 -0.570011 0.844626 0.032 Uiso 1 1 calc R U .
N4 N 0.500000 -0.5870(7) 0.750000 0.0265(13) Uani 1 2 d S T P
C18 C -0.1381(5) 0.7338(6) 0.9043(4) 0.0262(17) Uani 1 1 d . U .
H18 H -0.179839 0.769953 0.916492 0.031 Uiso 1 1 calc R U .
C17 C -0.0292(6) 0.7428(6) 0.8652(4) 0.0295(18) Uani 1 1 d . U .
H17 H 0.006140 0.784885 0.849132 0.035 Uiso 1 1 calc R U .
N1 N -0.0852(4) 0.7982(5) 0.8858(3) 0.0199(13) 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
O4 CD1 O3 125.27(16) 3_557 .
O4 CD1 O2 134.44(17) 3_557 2_556
O3 CD1 O2 97.64(17) . 2_556
O4 CD1 N2 104.05(18) 3_557 .
O3 CD1 N2 87.43(19) . .
O2 CD1 N2 91.17(17) 2_556 .
O4 CD1 N1 84.84(18) 3_557 1_545
O3 CD1 N1 82.00(18) . 1_545
O2 CD1 N1 87.05(17) 2_556 1_545
N2 CD1 N1 168.9(2) . 1_545
O4 CD1 O1 83.27(16) 3_557 2_556
O3 CD1 O1 151.44(16) . 2_556
O2 CD1 O1 55.62(15) 2_556 2_556
N2 CD1 O1 83.71(18) . 2_556
N1 CD1 O1 104.13(17) 1_545 2_556
O4 CD1 C7 109.31(19) 3_557 2_556
O3 CD1 C7 124.80(19) . 2_556
O2 CD1 C7 27.77(18) 2_556 2_556
N2 CD1 C7 87.03(19) . 2_556
N1 CD1 C7 96.33(19) 1_545 2_556
O1 CD1 C7 27.85(17) 2_556 2_556
O5 CD2 O5 179.3(3) 2_656 .
O5 CD2 N3 89.66(13) 2_656 .
O5 CD2 N3 89.66(13) . .
O5 CD2 O1W 87.97(17) 2_656 .
O5 CD2 O1W 92.06(17) . .
N3 CD2 O1W 93.11(12) . .
O5 CD2 O1W 92.06(17) 2_656 2_656
O5 CD2 O1W 87.98(17) . 2_656
N3 CD2 O1W 93.11(12) . 2_656
O1W CD2 O1W 173.8(2) . 2_656
O5 CD2 N4 90.34(13) 2_656 1_565
O5 CD2 N4 90.34(13) . 1_565
N3 CD2 N4 180.0 . 1_565
O1W CD2 N4 86.89(12) . 1_565
O1W CD2 N4 86.89(12) 2_656 1_565
C7 O2 CD1 93.3(4) . 2_556
C16 O5 CD2 126.5(4) . .
C5 O7 C9 115.2(5) . .
C7 O1 CD1 87.9(4) . 2_556
C8 O3 CD1 152.1(4) . .
C8 O4 CD1 106.4(4) . 3_557
CD2 O1W H1WA 109.7 . .
CD2 O1W H1WB 109.2 . .
H1WA O1W H1WB 109.3 . .
C27 N3 C27 116.3(9) . 2_656
C27 N3 CD2 121.8(4) . .
C27 N3 CD2 121.8(4) 2_656 .
C19 N2 C23 116.5(6) . .
C19 N2 CD1 117.3(5) . .
C23 N2 CD1 124.9(5) . .
O6 C16 O5 126.5(6) . .
O6 C16 C15 115.7(6) . .
O5 C16 C15 117.7(6) . .
C14 C15 C10 119.2(6) . .
C14 C15 C16 117.6(6) . .
C10 C15 C16 123.3(6) . .
C15 C14 C13 121.8(7) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C21 C20 C19 119.4(7) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C12 C13 C14 118.4(7) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
N2 C19 C20 124.4(7) . .
N2 C19 H19 117.8 . .
C20 C19 H19 117.8 . .
C11 C12 C13 120.8(7) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C11 C10 122.3(7) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C10 C15 117.6(7) . .
C11 C10 C9 121.0(6) . .
C15 C10 C9 121.4(6) . .
O7 C9 C10 108.8(6) . .
O7 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
O7 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C4 C5 C6 120.1(7) . .
C4 C5 O7 116.0(6) . .
C6 C5 O7 123.8(6) . .
N2 C23 C22 123.3(7) . .
N2 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
C3 C4 C5 120.1(6) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C5 C6 C1 119.7(6) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C26 C24 C25 113.0(7) . .
C26 C24 C21 125.3(6) . .
C25 C24 C21 121.7(6) . .
C6 C1 C2 119.9(6) . .
C6 C1 C7 118.3(6) . .
C2 C1 C7 121.7(6) . .
C20 C21 C22 116.6(7) . .
C20 C21 C24 121.1(6) . .
C22 C21 C24 122.1(7) . .
C4 C3 C2 120.7(6) . .
C4 C3 C8 119.0(6) . .
C2 C3 C8 120.3(6) . .
C3 C2 C1 119.4(7) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
O4 C8 O3 121.3(6) . .
O4 C8 C3 118.6(6) . .
O3 C8 C3 120.1(6) . .
C21 C22 C23 119.4(7) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
O2 C7 O1 123.2(6) . .
O2 C7 C1 117.8(6) . .
O1 C7 C1 119.1(6) . .
O2 C7 CD1 58.9(3) . 2_556
O1 C7 CD1 64.3(3) . 2_556
C1 C7 CD1 176.6(5) . 2_556
C18 C25 C24 121.6(7) . .
C18 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C17 C26 C24 122.6(7) . .
C17 C26 H26 118.7 . .
C24 C26 H26 118.7 . .
N3 C27 C28 123.3(7) . .
N3 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C27 C28 C29 122.9(7) . .
C27 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C28 C29 C28 111.2(9) 2_656 .
C28 C29 C30 124.4(5) 2_656 .
C28 C29 C30 124.4(5) . .
C31 C30 C31 120.9(9) 2_656 .
C31 C30 C29 119.5(4) 2_656 .
C31 C30 C29 119.5(4) . .
C30 C31 C32 117.9(7) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
N4 C32 C31 122.2(7) . .
N4 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 N4 C32 118.8(9) . 2_656
C32 N4 CD2 120.6(4) . 1_545
C32 N4 CD2 120.6(4) 2_656 1_545
N1 C18 C25 124.0(7) . .
N1 C18 H18 118.0 . .
C25 C18 H18 118.0 . .
N1 C17 C26 122.5(7) . .
N1 C17 H17 118.7 . .
C26 C17 H17 118.7 . .
C18 N1 C17 116.2(6) . .
C18 N1 CD1 122.4(5) . 1_565
C17 N1 CD1 121.4(5) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CD1 O4 2.270(5) 3_557
CD1 O3 2.279(5) .
CD1 O2 2.310(4) 2_556
CD1 N2 2.341(6) .
CD1 N1 2.363(6) 1_545
CD1 O1 2.427(5) 2_556
CD1 C7 2.693(7) 2_556
CD2 O5 2.296(4) 2_656
CD2 O5 2.296(4) .
CD2 N3 2.318(7) .
CD2 O1W 2.367(5) .
CD2 O1W 2.367(5) 2_656
CD2 N4 2.384(8) 1_565
O6 C16 1.247(8) .
O2 C7 1.257(8) .
O2 CD1 2.310(4) 2_556
O5 C16 1.254(9) .
O7 C5 1.387(8) .
O7 C9 1.427(8) .
O1 C7 1.259(8) .
O1 CD1 2.427(5) 2_556
O3 C8 1.282(8) .
O4 C8 1.249(8) .
O4 CD1 2.270(5) 3_557
O1W H1WA 0.8522 .
O1W H1WB 0.8520 .
N3 C27 1.339(8) .
N3 C27 1.339(8) 2_656
N2 C19 1.313(9) .
N2 C23 1.322(9) .
C16 C15 1.539(9) .
C15 C14 1.386(10) .
C15 C10 1.409(10) .
C14 C13 1.400(10) .
C14 H14 0.9300 .
C20 C21 1.373(9) .
C20 C19 1.383(10) .
C20 H20 0.9300 .
C13 C12 1.374(10) .
C13 H13 0.9300 .
C19 H19 0.9300 .
C12 C11 1.356(10) .
C12 H12 0.9300 .
C11 C10 1.405(9) .
C11 H11 0.9300 .
C10 C9 1.502(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C5 C4 1.382(9) .
C5 C6 1.387(9) .
C23 C22 1.391(11) .
C23 H23 0.9300 .
C4 C3 1.370(9) .
C4 H4 0.9300 .
C6 C1 1.390(10) .
C6 H6 0.9300 .
C24 C26 1.393(10) .
C24 C25 1.405(9) .
C24 C21 1.445(10) .
C1 C2 1.391(9) .
C1 C7 1.512(9) .
C21 C22 1.384(10) .
C3 C2 1.387(9) .
C3 C8 1.490(9) .
C2 H2 0.9300 .
C22 H22 0.9300 .
C7 CD1 2.693(7) 2_556
C25 C18 1.373(10) .
C25 H25 0.9300 .
C26 C17 1.382(10) .
C26 H26 0.9300 .
C27 C28 1.355(10) .
C27 H27 0.9300 .
C28 C29 1.421(9) .
C28 H28 0.9300 .
C29 C28 1.421(9) 2_656
C29 C30 1.450(13) .
C30 C31 1.350(8) 2_656
C30 C31 1.350(8) .
C31 C32 1.403(10) .
C31 H31 0.9300 .
C32 N4 1.319(8) .
C32 H32 0.9300 .
N4 C32 1.320(8) 2_656
N4 CD2 2.384(8) 1_545
C18 N1 1.329(9) .
C18 H18 0.9300 .
C17 N1 1.340(9) .
C17 H17 0.9300 .
N1 CD1 2.363(6) 1_565
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
CD2 O5 C16 O6 1.9(10) . .
CD2 O5 C16 C15 179.0(4) . .
O6 C16 C15 C14 0.0(9) . .
O5 C16 C15 C14 -177.5(6) . .
O6 C16 C15 C10 178.8(7) . .
O5 C16 C15 C10 1.4(10) . .
C10 C15 C14 C13 1.0(11) . .
C16 C15 C14 C13 179.9(7) . .
C15 C14 C13 C12 -2.3(12) . .
C23 N2 C19 C20 1.4(12) . .
CD1 N2 C19 C20 -166.5(6) . .
C21 C20 C19 N2 0.0(13) . .
C14 C13 C12 C11 2.1(12) . .
C13 C12 C11 C10 -0.5(13) . .
C12 C11 C10 C15 -0.9(13) . .
C12 C11 C10 C9 176.8(8) . .
C14 C15 C10 C11 0.6(11) . .
C16 C15 C10 C11 -178.2(7) . .
C14 C15 C10 C9 -177.1(7) . .
C16 C15 C10 C9 4.0(12) . .
C5 O7 C9 C10 179.1(7) . .
C11 C10 C9 O7 3.9(11) . .
C15 C10 C9 O7 -178.5(7) . .
C9 O7 C5 C4 -178.7(7) . .
C9 O7 C5 C6 -0.9(11) . .
C19 N2 C23 C22 1.2(12) . .
CD1 N2 C23 C22 168.1(6) . .
C6 C5 C4 C3 1.4(12) . .
O7 C5 C4 C3 179.4(7) . .
C4 C5 C6 C1 -1.2(12) . .
O7 C5 C6 C1 -179.0(7) . .
C5 C6 C1 C2 1.3(11) . .
C5 C6 C1 C7 -177.5(7) . .
C19 C20 C21 C22 -3.9(11) . .
C19 C20 C21 C24 -179.7(7) . .
C26 C24 C21 C20 167.0(7) . .
C25 C24 C21 C20 -14.6(11) . .
C26 C24 C21 C22 -8.6(11) . .
C25 C24 C21 C22 169.7(7) . .
C5 C4 C3 C2 -1.8(11) . .
C5 C4 C3 C8 178.5(6) . .
C4 C3 C2 C1 1.9(10) . .
C8 C3 C2 C1 -178.4(6) . .
C6 C1 C2 C3 -1.6(10) . .
C7 C1 C2 C3 177.1(6) . .
CD1 O4 C8 O3 -9.1(7) 3_557 .
CD1 O4 C8 C3 172.5(4) 3_557 .
CD1 O3 C8 O4 103.1(9) . .
CD1 O3 C8 C3 -78.6(10) . .
C4 C3 C8 O4 1.1(9) . .
C2 C3 C8 O4 -178.7(6) . .
C4 C3 C8 O3 -177.3(6) . .
C2 C3 C8 O3 3.0(9) . .
C20 C21 C22 C23 6.3(12) . .
C24 C21 C22 C23 -177.9(7) . .
N2 C23 C22 C21 -5.2(14) . .
CD1 O2 C7 O1 -0.4(7) 2_556 .
CD1 O2 C7 C1 179.2(5) 2_556 .
CD1 O1 C7 O2 0.4(7) 2_556 .
CD1 O1 C7 C1 -179.2(6) 2_556 .
C6 C1 C7 O2 179.1(7) . .
C2 C1 C7 O2 0.4(10) . .
C6 C1 C7 O1 -1.3(10) . .
C2 C1 C7 O1 179.9(6) . .
C26 C24 C25 C18 -2.5(11) . .
C21 C24 C25 C18 178.9(7) . .
C25 C24 C26 C17 2.0(11) . .
C21 C24 C26 C17 -179.6(7) . .
C27 N3 C27 C28 0.0(5) 2_656 .
CD2 N3 C27 C28 180.0(5) . .
N3 C27 C28 C29 0.1(11) . .
C27 C28 C29 C28 0.0(5) . 2_656
C27 C28 C29 C30 180.0(5) . .
C28 C29 C30 C31 31.9(5) 2_656 2_656
C28 C29 C30 C31 -148.1(5) . 2_656
C28 C29 C30 C31 -148.1(5) 2_656 .
C28 C29 C30 C31 31.9(5) . .
C31 C30 C31 C32 -0.5(5) 2_656 .
C29 C30 C31 C32 179.5(5) . .
C30 C31 C32 N4 1.1(10) . .
C31 C32 N4 C32 -0.5(5) . 2_656
C31 C32 N4 CD2 179.5(5) . 1_545
C24 C25 C18 N1 0.1(12) . .
C24 C26 C17 N1 1.1(12) . .
C25 C18 N1 C17 3.0(11) . .
C25 C18 N1 CD1 -176.8(6) . 1_565
C26 C17 N1 C18 -3.5(11) . .
C26 C17 N1 CD1 176.2(6) . 1_565
