#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309068.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_4309068
loop_
_publ_author_name
'Michael Seitz'
'Anja Kaiser'
'Sabine Stempfhuber'
'Manfred Zabel'
'Oliver Reiser'
_publ_section_title
;
Enantiomerically Pure Pentagonal-Bipyramidal Metal Complexes with
Predetermined Helicity in the Solid and Solution States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4630
_journal_page_last               4636
_journal_paper_doi               10.1021/ic050014b
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C27 H27 Cd N3 O6, 2(Cl O4)'
_chemical_formula_sum            'C27 H27 Cd Cl2 N3 O14'
_chemical_formula_weight         800.83
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Aug 02 11:25:33 2004'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 107.088(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6140(13)
_cell_length_b                   19.322(2)
_cell_length_c                   10.8199(19)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.23
_cell_volume                     1721.4(5)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15163
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.870
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6566
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1896P)²]         where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                4211
_reflns_number_total             6566
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic050014brom20050105_070030.cif
_cod_data_source_block           d159
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4309068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd Uani 0.18236(9) 0.30139(5) 0.42304(8) 1.000 0.0800(3) . .
O1 O Uani 0.3108(9) 0.3639(5) 0.6247(10) 1.000 0.083(3) . .
O2 O Uani 0.1135(19) 0.5345(6) 0.3403(13) 1.000 0.136(5) . .
O3 O Uani 0.1256(16) 0.1805(5) 0.3743(18) 1.000 0.110(5) . .
O4 O Uani 0.0533(16) 0.2764(7) -0.0159(12) 1.000 0.122(5) . .
O5 O Uani 0.4522(10) 0.2909(7) 0.4332(10) 1.000 0.098(4) . .
O6 O Uani -0.0813(12) 0.2986(11) 0.4381(12) 1.000 0.127(5) . .
N1 N Uani 0.2470(13) 0.2341(8) 0.6130(14) 1.000 0.094(5) . .
N2 N Uani 0.1476(17) 0.4214(8) 0.3918(13) 1.000 0.084(4) . .
N3 N Uani 0.1180(12) 0.2823(5) 0.1993(12) 1.000 0.085(4) . .
C1 C Uani 0.3060(18) 0.2550(10) 0.730(2) 1.000 0.107(8) . .
C2 C Uani 0.341(2) 0.2191(16) 0.846(2) 1.000 0.143(12) . .
C3 C Uani 0.341(3) 0.1421(14) 0.826(3) 1.000 0.161(11) . .
C4 C Uani 0.299(3) 0.1214(14) 0.712(3) 1.000 0.147(10) . .
C5 C Uani 0.243(2) 0.1570(11) 0.601(3) 1.000 0.122(8) . .
C6 C Uani 0.2664(16) 0.3345(11) 0.7461(16) 1.000 0.114(7) . .
C7 C Uani 0.2855(17) 0.4355(8) 0.6241(14) 1.000 0.084(4) . .
C8 C Uani 0.287(2) 0.4547(9) 0.4941(15) 1.000 0.096(5) . .
C9 C Uani 0.243(3) 0.5369(11) 0.459(2) 1.000 0.136(8) . .
C10 C Uani 0.0708(18) 0.4661(8) 0.3147(15) 1.000 0.089(5) . .
C11 C Uani -0.0729(16) 0.4572(8) 0.1972(14) 1.000 0.089(5) . .
C12 C Uani -0.107(2) 0.5043(11) 0.1060(15) 1.000 0.114(6) . .
C13 C Uani -0.219(3) 0.4912(12) -0.014(2) 1.000 0.131(9) . .
C14 C Uani -0.3097(18) 0.436(2) -0.034(2) 1.000 0.157(11) . .
C15 C Uani -0.278(2) 0.3840(12) 0.0620(19) 1.000 0.125(8) . .
C16 C Uani -0.1653(17) 0.3952(11) 0.1762(16) 1.000 0.108(7) . .
C17 C Uani 0.207(3) 0.1319(8) 0.470(2) 1.000 0.122(8) . .
C18 C Uani 0.096(2) 0.1567(9) 0.2492(18) 1.000 0.108(7) . .
C19 C Uani 0.0139(19) 0.2168(9) 0.1679(17) 1.000 0.102(6) . .
C20 C Uani -0.012(3) 0.2103(15) 0.0187(19) 1.000 0.148(9) . .
C21 C Uani 0.1272(16) 0.3016(14) 0.0987(15) 1.000 0.110(6) . .
C22 C Uani 0.2071(19) 0.3746(8) 0.0831(16) 1.000 0.100(6) . .
C23 C Uani 0.143(2) 0.4143(11) -0.0314(15) 1.000 0.116(7) . .
C24 C Uani 0.225(3) 0.4775(11) -0.036(2) 1.000 0.118(8) . .
C25 C Uani 0.345(3) 0.5021(13) 0.059(2) 1.000 0.135(9) . .
C26 C Uani 0.408(3) 0.4627(11) 0.1667(19) 1.000 0.123(7) . .
C27 C Uani 0.342(2) 0.3981(10) 0.1806(16) 1.000 0.106(6) . .
Cl1 Cl Uani 0.7747(6) 0.4379(2) 0.6052(4) 1.000 0.1130(16) . .
O7 O Uani 0.758(6) 0.3775(18) 0.661(3) 1.000 0.35(3) . .
O8 O Uani 0.667(2) 0.4764(12) 0.643(3) 1.000 0.205(12) . .
O9 O Uani 0.730(4) 0.4444(12) 0.4777(15) 1.000 0.216(12) . .
O10 O Uani 0.930(2) 0.4766(13) 0.675(3) 1.000 0.205(12) . .
Cl2 Cl Uani 0.5849(4) 0.16042(18) 0.2247(4) 1.000 0.0918(11) . .
O11 O Uani 0.498(8) 0.205(3) 0.183(5) 1.000 0.50(4) . .
O12 O Uani 0.686(3) 0.1418(19) 0.159(5) 1.000 0.41(3) . .
O13 O Uani 0.507(5) 0.1030(14) 0.202(5) 1.000 0.39(3) . .
O14 O Uani 0.622(7) 0.1659(15) 0.3406(17) 1.000 0.42(3) . .
H2 H Uiso 0.36090 0.24010 0.92690 1.000 0.1730 calc R
H3A H Uiso 0.37190 0.11150 0.89540 1.000 0.1930 calc R
H4A H Uiso 0.30670 0.07390 0.70210 1.000 0.1770 calc R
H6A H Uiso 0.15300 0.34190 0.74000 1.000 0.1380 calc R
H6B H Uiso 0.33460 0.35390 0.82650 1.000 0.1380 calc R
H7A H Uiso 0.37190 0.45850 0.68930 1.000 0.1010 calc R
H7B H Uiso 0.18210 0.44650 0.63820 1.000 0.1010 calc R
H8 H Uiso 0.39100 0.44260 0.48050 1.000 0.1160 calc R
H9A H Uiso 0.20860 0.55940 0.52670 1.000 0.1630 calc R
H9B H Uiso 0.33640 0.56140 0.44790 1.000 0.1630 calc R
H12 H Uiso -0.05600 0.54710 0.12150 1.000 0.1370 calc R
H13 H Uiso -0.22980 0.52270 -0.08090 1.000 0.1570 calc R
H14 H Uiso -0.39360 0.43040 -0.11030 1.000 0.1890 calc R
H15 H Uiso -0.33510 0.34240 0.04660 1.000 0.1500 calc R
H16 H Uiso -0.14770 0.36220 0.24140 1.000 0.1300 calc R
H17A H Uiso 0.30840 0.11870 0.45420 1.000 0.1460 calc R
H17B H Uiso 0.14090 0.09070 0.46180 1.000 0.1460 calc R
H18A H Uiso 0.19630 0.14480 0.23100 1.000 0.1290 calc R
H18B H Uiso 0.02550 0.11650 0.23410 1.000 0.1290 calc R
H19 H Uiso -0.09100 0.22550 0.18330 1.000 0.1230 calc R
H20A H Uiso 0.04780 0.17100 -0.00030 1.000 0.1770 calc R
H20B H Uiso -0.12580 0.20500 -0.02800 1.000 0.1770 calc R
H23 H Uiso 0.05450 0.39970 -0.09840 1.000 0.1390 calc R
H24 H Uiso 0.19070 0.50330 -0.11170 1.000 0.1420 calc R
H25 H Uiso 0.38560 0.54610 0.05310 1.000 0.1620 calc R
H26 H Uiso 0.49720 0.47890 0.23180 1.000 0.1480 calc R
H27 H Uiso 0.38690 0.37130 0.25370 1.000 0.1270 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h_
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -10 4 0.1125
3 28 7 0.0930
-8 -29 -6 0.2335
-1 26 1 0.1535
-3 28 -10 0.3308
7 1 9 0.4040
11 -28 -6 0.4284
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O3 132.9(5) . . . yes
O1 Cd1 O5 79.4(3) . . . yes
O1 Cd1 O6 98.3(4) . . . yes
O1 Cd1 N1 64.3(4) . . . yes
O1 Cd1 N2 69.4(4) . . . yes
O1 Cd1 N3 154.4(3) . . . yes
O3 Cd1 O5 93.6(5) . . . yes
O3 Cd1 O6 81.6(6) . . . yes
O3 Cd1 N1 68.7(6) . . . yes
O3 Cd1 N2 156.2(5) . . . yes
O3 Cd1 N3 69.6(5) . . . yes
O5 Cd1 O6 170.9(5) . . . yes
O5 Cd1 N1 86.2(4) . . . yes
O5 Cd1 N2 100.2(5) . . . yes
O5 Cd1 N3 88.0(4) . . . yes
O6 Cd1 N1 84.9(5) . . . yes
O6 Cd1 N2 87.0(6) . . . yes
O6 Cd1 N3 97.4(4) . . . yes
N1 Cd1 N2 131.1(5) . . . yes
N1 Cd1 N3 137.4(4) . . . yes
N2 Cd1 N3 91.4(4) . . . yes
O9 Cl1 O10 114.4(18) . . . yes
O8 Cl1 O10 99.3(14) . . . yes
O8 Cl1 O9 104.4(19) . . . yes
O7 Cl1 O8 100(2) . . . yes
O7 Cl1 O9 121.0(17) . . . yes
O7 Cl1 O10 114(2) . . . yes
O11 Cl2 O14 107(3) . . . yes
O12 Cl2 O13 93(3) . . . yes
O12 Cl2 O14 125(3) . . . yes
O11 Cl2 O13 109(4) . . . yes
O11 Cl2 O12 117(4) . . . yes
O13 Cl2 O14 104(3) . . . yes
Cd1 O1 C6 114.0(8) . . . yes
Cd1 O1 C7 117.0(8) . . . yes
C6 O1 C7 106.5(11) . . . yes
C9 O2 C10 107.6(14) . . . yes
Cd1 O3 C18 120.3(11) . . . yes
Cd1 O3 C17 117.1(12) . . . yes
C17 O3 C18 113.8(13) . . . yes
C20 O4 C21 101.3(15) . . . yes
C1 N1 C5 113.1(18) . . . yes
Cd1 N1 C1 127.6(13) . . . yes
Cd1 N1 C5 118.7(14) . . . yes
Cd1 N2 C10 143.1(12) . . . yes
Cd1 N2 C8 105.9(10) . . . yes
C8 N2 C10 110.2(14) . . . yes
Cd1 N3 C19 107.7(9) . . . yes
Cd1 N3 C21 147.7(13) . . . yes
C19 N3 C21 104.6(15) . . . yes
N1 C1 C6 112.1(16) . . . yes
C2 C1 C6 112.3(18) . . . no
N1 C1 C2 131(2) . . . yes
C1 C2 C3 112(2) . . . no
C2 C3 C4 117(3) . . . no
C3 C4 C5 130(3) . . . no
C4 C5 C17 129(2) . . . no
N1 C5 C17 114(2) . . . yes
N1 C5 C4 116(2) . . . yes
O1 C6 C1 98.3(12) . . . yes
O1 C7 C8 102.1(12) . . . yes
C7 C8 C9 113.6(14) . . . no
N2 C8 C7 111.5(14) . . . yes
N2 C8 C9 99.3(14) . . . yes
O2 C9 C8 103.9(15) . . . yes
O2 C10 N2 118.2(15) . . . yes
O2 C10 C11 112.7(13) . . . yes
N2 C10 C11 129.1(15) . . . yes
C12 C11 C16 118.3(15) . . . no
C10 C11 C12 120.3(15) . . . no
C10 C11 C16 121.1(14) . . . no
C11 C12 C13 121.0(19) . . . no
C12 C13 C14 121(2) . . . no
C13 C14 C15 118.9(19) . . . no
C14 C15 C16 120(2) . . . no
C11 C16 C15 120.1(18) . . . no
O3 C17 C5 114.3(16) . . . yes
O3 C18 C19 103.7(14) . . . yes
N3 C19 C18 111.4(14) . . . yes
N3 C19 C20 101.0(15) . . . yes
C18 C19 C20 116.2(17) . . . no
O4 C20 C19 103.9(17) . . . yes
O4 C21 N3 128(2) . . . yes
O4 C21 C22 109.4(15) . . . yes
N3 C21 C22 121.7(17) . . . yes
C21 C22 C23 119.9(15) . . . no
C21 C22 C27 119.7(14) . . . no
C23 C22 C27 120.4(16) . . . no
C22 C23 C24 115.1(16) . . . no
C23 C24 C25 125(2) . . . no
C24 C25 C26 119(2) . . . no
C25 C26 C27 121(2) . . . no
C22 C27 C26 118.9(16) . . . no
C3 C2 H2 123.86 . . . no
C1 C2 H2 124.19 . . . no
C2 C3 H3A 121.63 . . . no
C4 C3 H3A 121.74 . . . no
C5 C4 H4A 114.94 . . . no
C3 C4 H4A 114.96 . . . no
H6A C6 H6B 109.65 . . . no
C1 C6 H6B 112.18 . . . no
O1 C6 H6A 112.08 . . . no
O1 C6 H6B 112.10 . . . no
C1 C6 H6A 112.22 . . . no
C8 C7 H7A 111.26 . . . no
C8 C7 H7B 111.38 . . . no
H7A C7 H7B 109.20 . . . no
O1 C7 H7B 111.38 . . . no
O1 C7 H7A 111.36 . . . no
N2 C8 H8 110.65 . . . no
C7 C8 H8 110.64 . . . no
C9 C8 H8 110.73 . . . no
O2 C9 H9B 111.10 . . . no
C8 C9 H9A 110.97 . . . no
C8 C9 H9B 110.79 . . . no
O2 C9 H9A 111.17 . . . no
H9A C9 H9B 108.85 . . . no
C11 C12 H12 119.54 . . . no
C13 C12 H12 119.42 . . . no
C14 C13 H13 119.29 . . . no
C12 C13 H13 119.34 . . . no
C15 C14 H14 120.12 . . . no
C13 C14 H14 120.97 . . . no
C14 C15 H15 120.29 . . . no
C16 C15 H15 120.24 . . . no
C15 C16 H16 119.95 . . . no
C11 C16 H16 119.92 . . . no
O3 C17 H17A 108.77 . . . no
O3 C17 H17B 109.02 . . . no
C5 C17 H17A 108.43 . . . no
C5 C17 H17B 108.51 . . . no
H17A C17 H17B 107.64 . . . no
H18A C18 H18B 109.11 . . . no
O3 C18 H18A 111.08 . . . no
O3 C18 H18B 110.98 . . . no
C19 C18 H18B 110.90 . . . no
C19 C18 H18A 111.04 . . . no
C18 C19 H19 109.38 . . . no
C20 C19 H19 109.22 . . . no
N3 C19 H19 109.25 . . . no
H20A C20 H20B 108.98 . . . no
O4 C20 H20B 111.08 . . . no
C19 C20 H20A 110.85 . . . no
O4 C20 H20A 110.75 . . . no
C19 C20 H20B 111.22 . . . no
C22 C23 H23 122.38 . . . no
C24 C23 H23 122.50 . . . no
C23 C24 H24 117.37 . . . no
C25 C24 H24 117.94 . . . no
C24 C25 H25 120.20 . . . no
C26 C25 H25 120.42 . . . no
C25 C26 H26 119.44 . . . no
C27 C26 H26 119.36 . . . no
C26 C27 H27 120.56 . . . no
C22 C27 H27 120.52 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.455(10) . . yes
Cd1 O3 2.413(10) . . yes
Cd1 O5 2.303(9) . . yes
Cd1 O6 2.325(11) . . yes
Cd1 N1 2.356(15) . . yes
Cd1 N2 2.350(15) . . yes
Cd1 N3 2.348(12) . . yes
Cl1 O8 1.34(2) . . yes
Cl1 O9 1.325(16) . . yes
Cl1 O7 1.34(4) . . yes
Cl1 O10 1.53(2) . . yes
Cl2 O12 1.33(4) . . yes
Cl2 O13 1.28(3) . . yes
Cl2 O11 1.14(6) . . yes
Cl2 O14 1.204(18) . . yes
O1 C6 1.578(19) . . yes
O1 C7 1.400(18) . . yes
O2 C10 1.38(2) . . yes
O2 C9 1.43(3) . . yes
O3 C17 1.42(2) . . yes
O3 C18 1.38(3) . . yes
O4 C21 1.31(2) . . yes
O4 C20 1.49(3) . . yes
N1 C1 1.28(3) . . yes
N1 C5 1.50(3) . . yes
N2 C10 1.25(2) . . yes
N2 C8 1.52(2) . . yes
N3 C21 1.18(2) . . yes
N3 C19 1.53(2) . . yes
C1 C2 1.39(3) . . no
C1 C6 1.59(3) . . no
C2 C3 1.50(4) . . no
C3 C4 1.25(4) . . no
C4 C5 1.35(4) . . no
C5 C17 1.44(4) . . no
C7 C8 1.46(2) . . no
C8 C9 1.65(3) . . no
C10 C11 1.50(2) . . no
C11 C12 1.31(2) . . no
C11 C16 1.42(2) . . no
C12 C13 1.39(3) . . no
C13 C14 1.30(4) . . no
C14 C15 1.41(4) . . no
C15 C16 1.35(3) . . no
C18 C19 1.50(2) . . no
C19 C20 1.57(3) . . no
C21 C22 1.60(3) . . no
C22 C23 1.42(2) . . no
C22 C27 1.40(2) . . no
C23 C24 1.42(3) . . no
C24 C25 1.31(3) . . no
C25 C26 1.36(3) . . no
C26 C27 1.40(3) . . no
C2 H2 0.9338 . . no
C3 H3A 0.9310 . . no
C4 H4A 0.9287 . . no
C6 H6B 0.9706 . . no
C6 H6A 0.9701 . . no
C7 H7B 0.9704 . . no
C7 H7A 0.9698 . . no
C8 H8 0.9779 . . no
C9 H9A 0.9700 . . no
C9 H9B 0.9709 . . no
C12 H12 0.9283 . . no
C13 H13 0.9292 . . no
C14 H14 0.9300 . . no
C15 H15 0.9315 . . no
C16 H16 0.9297 . . no
C17 H17A 0.9721 . . no
C17 H17B 0.9675 . . no
C18 H18A 0.9686 . . no
C18 H18B 0.9698 . . no
C19 H19 0.9803 . . no
C20 H20B 0.9673 . . no
C20 H20A 0.9729 . . no
C23 H23 0.9282 . . no
C24 H24 0.9298 . . no
C25 H25 0.9286 . . no
C26 H26 0.9308 . . no
C27 H27 0.9293 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cd1 C16 3.832(17) . . no
Cd1 C27 3.793(18) . . no
Cd1 H16 3.1690 . . no
Cd1 H27 3.1911 . . no
O1 O5 3.041(14) . . no
O1 N1 2.563(18) . . no
O1 N2 2.735(17) . . no
O1 C1 2.40(2) . . no
O1 C8 2.224(19) . . no
O2 N2 2.253(19) . . no
O3 N3 2.718(18) . . no
O3 O6 3.10(2) . . no
O3 N1 2.69(2) . . no
O3 C5 2.41(4) . . no
O3 C19 2.27(3) . . no
O4 N3 2.232(18) . . no
O5 O14 3.14(4) . . no
O5 N1 3.184(17) . . no
O5 O1 3.041(14) . . no
O5 C27 3.34(2) . . no
O5 N3 3.231(15) . . no
O6 O3 3.10(2) . . no
O6 N1 3.160(19) . . no
O6 N2 3.22(2) . . no
O6 C16 3.29(2) . . no
O8 C8 3.22(3) . . no
O8 C7 3.33(3) . . no
O10 C7 3.36(3) . 1_655 no
O10 C23 3.39(3) . 1_656 no
O10 C24 3.40(4) . 1_656 no
O12 C19 3.15(4) . 1_655 no
O12 C18 3.39(4) . 1_655 no
O14 C9 3.28(3) . 2_646 no
O14 O5 3.14(4) . . no
O2 H12 2.4009 . . no
O4 H23 2.5452 . . no
O5 H27 2.4207 . . no
O6 H16 2.3773 . . no
O8 H7A 2.7533 . . no
O8 H8 2.5911 . . no
O9 H26 2.8998 . . no
O10 H24 2.7549 . 1_656 no
O10 H23 2.7971 . 1_656 no
O10 H18B 2.8635 . 2_656 no
O10 H7B 2.3918 . 1_655 no
O10 H17B 2.6255 . 2_656 no
O11 H2 2.7586 . 1_554 no
O12 H18B 2.8382 . 1_655 no
O12 H19 2.4653 . 1_655 no
O12 H25 2.8696 . 2_645 no
O13 H13 2.8261 . 2_545 no
O13 H18A 2.8995 . . no
O14 H9A 2.6822 . 2_646 no
N1 C17 2.47(2) . . no
N1 C6 2.39(2) . . no
N1 O1 2.563(18) . . no
N1 O3 2.69(2) . . no
N1 O5 3.184(17) . . no
N1 O6 3.160(19) . . no
N2 O6 3.22(2) . . no
N2 C7 2.46(2) . . no
N2 C27 3.24(2) . . no
N2 O2 2.253(19) . . no
N2 O1 2.735(17) . . no
N3 C18 2.51(2) . . no
N3 O5 3.231(15) . . no
N3 O3 2.718(18) . . no
N3 O4 2.232(18) . . no
N3 C16 3.23(2) . . no
N2 H16 2.8274 . . no
N3 H16 2.9055 . . no
N3 H27 2.8049 . . no
C3 C12 3.55(3) . 2_546 no
C6 C23 3.29(2) . 1_556 no
C7 O10 3.36(3) . 1_455 no
C7 O8 3.33(3) . . no
C8 O8 3.22(3) . . no
C9 O14 3.28(3) . 2_656 no
C10 C27 3.36(2) . . no
C10 C22 3.54(2) . . no
C11 C22 3.41(2) . . no
C12 C23 3.43(3) . . no
C12 C3 3.55(3) . 2_556 no
C13 C23 3.51(3) . . no
C15 C26 3.57(3) . 1_455 no
C16 N3 3.23(2) . . no
C16 Cd1 3.832(17) . . no
C16 O6 3.29(2) . . no
C16 C21 3.40(3) . . no
C18 O12 3.39(4) . 1_455 no
C19 O12 3.15(4) . 1_455 no
C21 C16 3.40(3) . . no
C22 C11 3.41(2) . . no
C22 C10 3.54(2) . . no
C23 O10 3.39(3) . 1_454 no
C23 C12 3.43(3) . . no
C23 C6 3.29(2) . 1_554 no
C23 C13 3.51(3) . . no
C24 O10 3.40(4) . 1_454 no
C26 C15 3.57(3) . 1_655 no
C27 O5 3.34(2) . . no
C27 N2 3.24(2) . . no
C27 Cd1 3.793(18) . . no
C27 C10 3.36(2) . . no
C3 H25 2.9812 . 2_646 no
C6 H23 3.0910 . 1_556 no
C12 H3A 3.0785 . 2_556 no
C23 H6B 2.8180 . 1_554 no
C23 H6A 2.8649 . 1_554 no
H2 O11 2.7586 . 1_556 no
H2 H6B 2.4335 . . no
H3A C12 3.0785 . 2_546 no
H3A H25 2.3636 . 2_646 no
H4A H17B 2.5929 . . no
H4A H26 2.4545 . 2_646 no
H6A H7B 2.3501 . . no
H6A C23 2.8649 . 1_556 no
H6A H23 2.4282 . 1_556 no
H6B H7A 2.5830 . . no
H6B C23 2.8180 . 1_556 no
H6B H2 2.4335 . . no
H7A H14 2.5500 . 1_656 no
H7A H6B 2.5830 . . no
H7A O8 2.7533 . . no
H7B H9A 2.5354 . . no
H7B H6A 2.3501 . . no
H7B O10 2.3918 . 1_455 no
H8 O8 2.5911 . . no
H9A H7B 2.5354 . . no
H9A O14 2.6822 . 2_656 no
H12 O2 2.4009 . . no
H13 O13 2.8261 . 2_555 no
H14 H7A 2.5500 . 1_454 no
H16 Cd1 3.1690 . . no
H16 O6 2.3773 . . no
H16 N2 2.8274 . . no
H16 N3 2.9055 . . no
H17A H18A 2.3767 . . no
H17B H18B 2.4222 . . no
H17B O10 2.6255 . 2_646 no
H17B H4A 2.5929 . . no
H18A O13 2.8995 . . no
H18A H17A 2.3767 . . no
H18A H20A 2.5049 . . no
H18B O12 2.8382 . 1_455 no
H18B H17B 2.4222 . . no
H18B O10 2.8635 . 2_646 no
H19 O12 2.4653 . 1_455 no
H20A H18A 2.5049 . . no
H23 O4 2.5452 . . no
H23 O10 2.7971 . 1_454 no
H23 C6 3.0910 . 1_554 no
H23 H6A 2.4282 . 1_554 no
H24 O10 2.7549 . 1_454 no
H25 H3A 2.3636 . 2_656 no
H25 O12 2.8696 . 2_655 no
H25 C3 2.9812 . 2_656 no
H26 H4A 2.4545 . 2_656 no
H26 O9 2.8998 . . no
H27 N3 2.8049 . . no
H27 Cd1 3.1911 . . no
H27 O5 2.4207 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7B O10 0.9700 2.3900 3.36(3) 178.00 1_455 yes
C8 H8 O8 0.9800 2.5900 3.22(3) 122.00 . yes
C12 H12 O2 0.9300 2.4000 2.75(2) 102.00 . yes
C16 H16 O6 0.9300 2.3800 3.29(2) 168.00 . yes
C19 H19 O12 0.9800 2.4700 3.15(4) 127.00 1_455 yes
C27 H27 O5 0.9300 2.4200 3.34(2) 169.00 . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C6 -38.2(10) . . . . no
O3 Cd1 O1 C7 -163.3(9) . . . . no
O5 Cd1 O1 C6 -123.2(9) . . . . no
O5 Cd1 O1 C7 111.7(9) . . . . no
O6 Cd1 O1 C6 47.9(10) . . . . no
O6 Cd1 O1 C7 -77.2(10) . . . . no
N1 Cd1 O1 C6 -32.3(9) . . . . no
N1 Cd1 O1 C7 -157.5(10) . . . . no
N2 Cd1 O1 C6 131.5(9) . . . . no
N2 Cd1 O1 C7 6.4(9) . . . . no
N3 Cd1 O1 C6 175.1(9) . . . . no
N3 Cd1 O1 C7 50.0(12) . . . . no
O1 Cd1 O3 C17 -15.3(17) . . . . no
O1 Cd1 O3 C18 -160.8(11) . . . . no
O5 Cd1 O3 C17 63.5(15) . . . . no
O5 Cd1 O3 C18 -82.0(13) . . . . no
O6 Cd1 O3 C17 -108.8(15) . . . . no
O6 Cd1 O3 C18 105.8(13) . . . . no
N1 Cd1 O3 C17 -21.0(14) . . . . no
N1 Cd1 O3 C18 -166.5(14) . . . . no
N2 Cd1 O3 C17 -170.9(15) . . . . no
N2 Cd1 O3 C18 44(2) . . . . no
N3 Cd1 O3 C17 150.0(16) . . . . no
N3 Cd1 O3 C18 4.6(12) . . . . no
O1 Cd1 N1 C1 4.1(12) . . . . no
O1 Cd1 N1 C5 -166.5(12) . . . . no
O3 Cd1 N1 C1 179.5(14) . . . . no
O3 Cd1 N1 C5 8.9(11) . . . . no
O5 Cd1 N1 C1 84.2(14) . . . . no
O5 Cd1 N1 C5 -86.4(11) . . . . no
O6 Cd1 N1 C1 -97.6(14) . . . . no
O6 Cd1 N1 C5 91.8(12) . . . . no
N2 Cd1 N1 C1 -16.1(16) . . . . no
N2 Cd1 N1 C5 173.3(11) . . . . no
N3 Cd1 N1 C1 167.0(12) . . . . no
N3 Cd1 N1 C5 -3.6(14) . . . . no
O1 Cd1 N2 C8 25.2(9) . . . . no
O1 Cd1 N2 C10 -167(2) . . . . no
O3 Cd1 N2 C8 -173.7(12) . . . . no
O3 Cd1 N2 C10 -6(3) . . . . no
O5 Cd1 N2 C8 -49.3(10) . . . . no
O5 Cd1 N2 C10 118(2) . . . . no
O6 Cd1 N2 C8 125.2(10) . . . . no
O6 Cd1 N2 C10 -67(2) . . . . no
N1 Cd1 N2 C8 44.6(12) . . . . no
N1 Cd1 N2 C10 -147.8(19) . . . . no
N3 Cd1 N2 C8 -137.5(10) . . . . no
N3 Cd1 N2 C10 30(2) . . . . no
O1 Cd1 N3 C19 179.3(8) . . . . no
O1 Cd1 N3 C21 -3(3) . . . . no
O3 Cd1 N3 C19 24.7(9) . . . . no
O3 Cd1 N3 C21 -158(2) . . . . no
O5 Cd1 N3 C19 119.3(9) . . . . no
O5 Cd1 N3 C21 -63(2) . . . . no
O6 Cd1 N3 C19 -53.4(10) . . . . no
O6 Cd1 N3 C21 124(2) . . . . no
N1 Cd1 N3 C19 37.2(11) . . . . no
N1 Cd1 N3 C21 -145(2) . . . . no
N2 Cd1 N3 C19 -140.5(9) . . . . no
N2 Cd1 N3 C21 37(2) . . . . no
Cd1 O1 C6 C1 50.5(11) . . . . no
C7 O1 C6 C1 -179.0(11) . . . . no
Cd1 O1 C7 C8 -36.8(13) . . . . no
C6 O1 C7 C8 -165.6(11) . . . . no
C9 O2 C10 C11 175.7(15) . . . . no
C10 O2 C9 C8 6(2) . . . . no
C9 O2 C10 N2 -1(2) . . . . no
C17 O3 C18 C19 -178.9(16) . . . . no
Cd1 O3 C18 C19 -32.3(17) . . . . no
Cd1 O3 C17 C5 31(2) . . . . no
C18 O3 C17 C5 178.2(18) . . . . no
C20 O4 C21 N3 -12(3) . . . . no
C20 O4 C21 C22 -179.7(16) . . . . no
C21 O4 C20 C19 11(2) . . . . no
Cd1 N1 C5 C4 172.5(16) . . . . no
C5 N1 C1 C6 -164.7(13) . . . . no
C1 N1 C5 C17 -168.7(18) . . . . no
Cd1 N1 C1 C2 177.2(15) . . . . no
Cd1 N1 C1 C6 24.3(19) . . . . no
C5 N1 C1 C2 -12(3) . . . . no
C1 N1 C5 C4 1(2) . . . . no
Cd1 N1 C5 C17 3(2) . . . . no
C10 N2 C8 C7 128.3(16) . . . . no
Cd1 N2 C8 C7 -59.6(14) . . . . no
Cd1 N2 C10 C11 11(3) . . . . no
C8 N2 C10 O2 -5(2) . . . . no
Cd1 N2 C10 O2 -172.7(14) . . . . no
Cd1 N2 C8 C9 -179.6(11) . . . . no
C10 N2 C8 C9 8.3(18) . . . . no
C8 N2 C10 C11 178.5(15) . . . . no
C21 N3 C19 C20 3.4(18) . . . . no
C19 N3 C21 O4 5(3) . . . . no
Cd1 N3 C21 C22 -5(3) . . . . no
C19 N3 C21 C22 172.1(15) . . . . no
Cd1 N3 C19 C18 -54.0(14) . . . . no
C21 N3 C19 C18 127.4(16) . . . . no
Cd1 N3 C19 C20 -178.0(12) . . . . no
Cd1 N3 C21 O4 -172.0(13) . . . . no
C2 C1 C6 O1 156.1(14) . . . . no
N1 C1 C2 C3 14(3) . . . . no
N1 C1 C6 O1 -45.8(15) . . . . no
C6 C1 C2 C3 167.1(16) . . . . no
C1 C2 C3 C4 -5(3) . . . . no
C2 C3 C4 C5 -5(5) . . . . no
C3 C4 C5 C17 175(3) . . . . no
C3 C4 C5 N1 7(4) . . . . no
N1 C5 C17 O3 -22(3) . . . . no
C4 C5 C17 O3 171(2) . . . . no
O1 C7 C8 N2 63.6(16) . . . . no
O1 C7 C8 C9 174.8(14) . . . . no
C7 C8 C9 O2 -126.9(16) . . . . no
N2 C8 C9 O2 -8.5(19) . . . . no
O2 C10 C11 C16 -160.9(15) . . . . no
O2 C10 C11 C12 25(2) . . . . no
N2 C10 C11 C12 -158.6(18) . . . . no
N2 C10 C11 C16 15(3) . . . . no
C16 C11 C12 C13 -7(3) . . . . no
C12 C11 C16 C15 4(2) . . . . no
C10 C11 C12 C13 167.4(18) . . . . no
C10 C11 C16 C15 -170.1(16) . . . . no
C11 C12 C13 C14 10(3) . . . . no
C12 C13 C14 C15 -9(4) . . . . no
C13 C14 C15 C16 6(3) . . . . no
C14 C15 C16 C11 -4(3) . . . . no
O3 C18 C19 C20 170.9(16) . . . . no
O3 C18 C19 N3 55.9(17) . . . . no
N3 C19 C20 O4 -9.1(19) . . . . no
C18 C19 C20 O4 -129.8(18) . . . . no
N3 C21 C22 C23 -144.6(17) . . . . no
N3 C21 C22 C27 37(3) . . . . no
O4 C21 C22 C23 24(2) . . . . no
O4 C21 C22 C27 -154.0(16) . . . . no
C23 C22 C27 C26 3(3) . . . . no
C21 C22 C27 C26 -178.6(17) . . . . no
C27 C22 C23 C24 -1(3) . . . . no
C21 C22 C23 C24 -178.9(17) . . . . no
C22 C23 C24 C25 -4(3) . . . . no
C23 C24 C25 C26 6(4) . . . . no
C24 C25 C26 C27 -3(4) . . . . no
C25 C26 C27 C22 -1(3) . . . . no
