#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513530.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_4513530
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Xiao, Yu'
'Kang, Yao'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Homochiral Cluster-Organic Frameworks Constructed from Enantiopure
 Lactate Derivatives
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4676
_journal_paper_doi               10.1021/acs.cgd.5b00958
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C46 H45 Cd4 N8 O20.5'
_chemical_formula_weight         1487.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.513(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3022(5)
_cell_length_b                   20.8207(5)
_cell_length_c                   12.2420(6)
_cell_measurement_reflns_used    8519
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8870
_cell_measurement_theta_min      2.6940
_cell_volume                     2577.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17734
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)(compiled Feb  1 2013,16:14:44)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                8277
_reflns_number_total             8976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00958_si_002.cif
_cod_data_source_block           4-D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513524--4513531.cif.
;
_cod_original_cell_volume        2577.82(18)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C46 H45 Cd4 N8 O20.50'
_cod_database_code               4513530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.00398(4) 0.008426(16) 0.08162(4) 0.02088(10) Uani 1 1 d .
Cd2 Cd 0.48876(4) -0.163388(16) 0.45716(4) 0.01991(10) Uani 1 1 d .
Cd3 Cd 0.16495(4) -0.142542(16) 0.26288(4) 0.02104(10) Uani 1 1 d .
Cd4 Cd 0.33060(4) -0.004674(17) 0.27864(4) 0.02229(10) Uani 1 1 d .
C23 C 0.8003(6) -0.1380(3) 0.5384(7) 0.0403(17) Uani 1 1 d .
H23A H 0.7857 -0.0945 0.5449 0.048 Uiso 1 1 calc R
C12 C 0.0510(6) 0.3582(3) 0.0106(5) 0.0262(13) Uani 1 1 d .
C25 C 0.7667(6) -0.2379(3) 0.5084(6) 0.0328(16) Uani 1 1 d .
H25A H 0.7260 -0.2780 0.4897 0.039 Uiso 1 1 calc R
C18 C 0.2751(6) 0.3320(3) 0.1730(5) 0.0237(13) Uani 1 1 d .
H18A H 0.2986 0.3745 0.1698 0.028 Uiso 1 1 calc R
C11 C 0.2032(6) -0.0020(3) -0.0370(6) 0.0293(14) Uani 1 1 d .
C24 C 0.9182(6) -0.1639(3) 0.5634(6) 0.0364(16) Uani 1 1 d .
H24A H 0.9982 -0.1424 0.5882 0.044 Uiso 1 1 calc R
C37 C -0.0963(7) -0.2250(3) 0.2172(7) 0.0364(16) Uani 1 1 d .
H37A H -0.0568 -0.2624 0.2078 0.044 Uiso 1 1 calc R
C29 C 1.1868(6) -0.3696(3) 0.6244(6) 0.0302(15) Uani 1 1 d .
C28 C 1.0914(7) -0.3770(3) 0.6629(7) 0.0387(18) Uani 1 1 d .
H28A H 1.0915 -0.4130 0.7079 0.046 Uiso 1 1 calc R
C30 C 1.1908(7) -0.3151(3) 0.5611(7) 0.0358(16) Uani 1 1 d .
H30A H 1.2570 -0.3102 0.5363 0.043 Uiso 1 1 calc R
C26 C 0.9981(6) -0.2764(3) 0.5725(6) 0.0306(15) Uani 1 1 d .
C35 C -0.1266(7) -0.1283(3) 0.2592(8) 0.045(2) Uani 1 1 d .
H35A H -0.1111 -0.0858 0.2852 0.054 Uiso 1 1 calc R
C27 C 0.9934(7) -0.3300(3) 0.6344(7) 0.0399(19) Uani 1 1 d .
H27A H 0.9259 -0.3353 0.6575 0.048 Uiso 1 1 calc R
C36 C -0.2446(7) -0.1583(3) 0.2155(8) 0.051(2) Uani 1 1 d .
H36A H -0.3245 -0.1405 0.2052 0.061 Uiso 1 1 calc R
C17 C 0.3660(6) 0.2895(3) 0.2541(5) 0.0211(13) Uani 1 1 d .
C1 C -0.3106(6) 0.2162(3) -0.3301(6) 0.0245(13) Uani 1 1 d .
C19 C 0.1760(6) 0.1342(3) 0.1867(6) 0.0292(15) Uani 1 1 d .
C16 C 0.3325(6) 0.2270(3) 0.2608(5) 0.0223(13) Uani 1 1 d .
H16A H 0.3942 0.1995 0.3176 0.027 Uiso 1 1 calc R
C6 C -0.1425(6) 0.0564(3) -0.2114(6) 0.0235(13) Uani 1 1 d .
C4 C -0.3627(6) 0.0364(3) -0.3667(5) 0.0200(12) Uani 1 1 d .
C2 C -0.2863(6) 0.1446(3) -0.3124(6) 0.0237(14) Uani 1 1 d .
C7 C -0.1641(6) 0.1221(3) -0.2272(6) 0.0236(13) Uani 1 1 d .
H7A H -0.0973 0.1508 -0.1812 0.028 Uiso 1 1 calc R
C3 C -0.3852(6) 0.1012(3) -0.3813(5) 0.0234(13) Uani 1 1 d .
H3A H -0.4673 0.1163 -0.4377 0.028 Uiso 1 1 calc R
C21 C 0.5678(6) 0.3509(3) 0.3034(6) 0.0325(15) Uani 1 1 d .
H21A H 0.5157 0.3901 0.2720 0.039 Uiso 1 1 calc R
C22 C 0.6937(6) 0.3678(3) 0.4165(6) 0.0256(13) Uani 1 1 d .
C5 C -0.2393(6) 0.0133(3) -0.2777(5) 0.0238(13) Uani 1 1 d .
H5A H -0.2243 -0.0306 -0.2647 0.029 Uiso 1 1 calc R
C40 C -0.4180(7) -0.3592(4) 0.0116(7) 0.050(2) Uani 1 1 d .
H40A H -0.4178 -0.3879 -0.0465 0.060 Uiso 1 1 calc R
C31 C 1.0959(6) -0.2681(3) 0.5350(6) 0.0358(16) Uani 1 1 d .
H31A H 1.0976 -0.2312 0.4928 0.043 Uiso 1 1 calc R
C34 C 1.4118(6) -0.4168(3) 0.6869(7) 0.0332(16) Uani 1 1 d .
H34A H 1.4573 -0.3783 0.6977 0.040 Uiso 1 1 calc R
C44 C -0.7380(6) -0.4075(3) -0.0133(6) 0.0339(16) Uani 1 1 d .
H44A H -0.7788 -0.3694 -0.0092 0.041 Uiso 1 1 calc R
C8 C -0.4651(6) -0.0126(3) -0.4442(5) 0.0227(13) Uani 1 1 d .
C10 C 0.0826(7) 0.0218(4) -0.1507(6) 0.047(2) Uani 1 1 d .
H10A H 0.1055 0.0617 -0.1794 0.057 Uiso 1 1 calc R
C43 C -0.4177(7) -0.2725(3) 0.1823(7) 0.0388(18) Uani 1 1 d .
H43A H -0.4158 -0.2438 0.2413 0.047 Uiso 1 1 calc R
C32 C 1.2522(6) -0.4840(3) 0.6405(7) 0.0425(18) Uani 1 1 d .
H32A H 1.1687 -0.5019 0.6150 0.051 Uiso 1 1 calc R
C38 C -0.3231(6) -0.2690(3) 0.1428(6) 0.0331(16) Uani 1 1 d .
C14 C 0.1143(6) 0.2466(3) 0.1016(5) 0.0228(13) Uani 1 1 d .
H14A H 0.0294 0.2324 0.0502 0.027 Uiso 1 1 calc R
C15 C 0.2071(6) 0.2041(3) 0.1833(6) 0.0229(13) Uani 1 1 d .
C13 C 0.1498(6) 0.3108(3) 0.0973(6) 0.0249(13) Uani 1 1 d .
C39 C -0.3219(7) -0.3118(3) 0.0582(7) 0.0440(19) Uani 1 1 d .
H39A H -0.2565 -0.3090 0.0320 0.053 Uiso 1 1 calc R
C45 C -0.7053(7) -0.5064(3) -0.0385(8) 0.057(2) Uani 1 1 d .
H45A H -0.7178 -0.5503 -0.0528 0.068 Uiso 1 1 calc R
C33 C 1.3643(6) -0.5153(3) 0.6740(7) 0.0394(18) Uani 1 1 d .
H33A H 1.3722 -0.5598 0.6759 0.047 Uiso 1 1 calc R
C42 C -0.5173(8) -0.3184(3) 0.1358(7) 0.047(2) Uani 1 1 d .
H42A H -0.5847 -0.3191 0.1597 0.057 Uiso 1 1 calc R
C41 C -0.5144(7) -0.3634(3) 0.0524(7) 0.0379(17) Uani 1 1 d .
C20 C 0.5947(7) 0.3220(4) 0.2033(6) 0.056(2) Uani 1 1 d .
H20A H 0.5123 0.3125 0.1339 0.085 Uiso 1 1 calc R
H20B H 0.6447 0.2831 0.2324 0.085 Uiso 1 1 calc R
H20C H 0.6440 0.3519 0.1802 0.085 Uiso 1 1 calc R
C46 C -0.5911(7) -0.4737(4) -0.0111(9) 0.064(3) Uani 1 1 d .
H46A H -0.5131 -0.4909 -0.0068 0.077 Uiso 1 1 calc R
C9 C 0.0405(9) -0.0300(6) -0.2538(8) 0.097(4) Uani 1 1 d .
H9A H -0.0345 -0.0148 -0.3252 0.146 Uiso 1 1 calc R
H9B H 0.0176 -0.0691 -0.2262 0.146 Uiso 1 1 calc R
H9C H 0.1125 -0.0380 -0.2733 0.146 Uiso 1 1 calc R
O14 O 0.7026(4) 0.3520(2) 0.5190(4) 0.0289(10) Uani 1 1 d .
O9 O -0.0661(4) 0.3380(2) -0.0528(4) 0.0308(10) Uani 1 1 d .
O16 O 0.1298(4) -0.03600(17) 0.2592(4) 0.0206(9) Uani 1 1 d .
O15 O 0.3692(4) -0.11191(17) 0.2845(4) 0.0212(9) Uani 1 1 d .
O2 O -0.2122(5) 0.2512(2) -0.2734(4) 0.0431(12) Uani 1 1 d .
O1 O -0.4267(4) 0.23402(19) -0.3973(4) 0.0358(11) Uani 1 1 d .
O7 O 0.1952(4) -0.0059(2) 0.0615(4) 0.0319(10) Uani 1 1 d .
O6 O 0.3013(5) -0.0166(3) -0.0503(5) 0.0520(15) Uani 1 1 d .
O5 O -0.0235(4) 0.03384(19) -0.1210(4) 0.0269(9) Uani 1 1 d .
O12 O 0.4934(4) 0.30704(19) 0.3409(4) 0.0257(9) Uani 1 1 d .
O4 O -0.4282(4) -0.06958(18) -0.4367(4) 0.0299(10) Uani 1 1 d .
O3 O -0.5797(4) 0.0083(2) -0.5131(4) 0.0320(10) Uani 1 1 d .
O10 O 0.0620(4) 0.11499(19) 0.1192(4) 0.0336(11) Uani 1 1 d .
O1W O 0.0706(5) -0.0065(2) 0.4526(5) 0.0468(12) Uani 1 1 d .
O2W O 0.4259(5) -0.1287(3) 0.0840(5) 0.0547(14) Uani 1 1 d .
O8 O 0.0936(4) 0.41247(18) 0.0069(4) 0.0381(11) Uani 1 1 d .
O11 O 0.2702(5) 0.1004(2) 0.2572(5) 0.0467(13) Uani 1 1 d .
O13 O 0.7794(5) 0.3963(3) 0.3983(4) 0.0481(13) Uani 1 1 d .
O3W O 0.2712(6) 0.0966(3) 0.5535(7) 0.085(2) Uani 1 1 d .
O4W O 0.2202(8) -0.2254(4) -0.0341(9) 0.121(3) Uani 1 1 d .
O5W O 0.3479(11) 0.0149(5) -0.2550(8) 0.052(3) Uani 0.50 1 d P
N1 N 0.7041(5) -0.1842(2) 0.5021(5) 0.0292(12) Uani 1 1 d .
N3 N 1.2819(5) -0.4203(2) 0.6502(5) 0.0270(12) Uani 1 1 d .
N6 N -0.2240(5) -0.2199(2) 0.1895(5) 0.0305(13) Uani 1 1 d .
N2 N 0.8968(5) -0.2285(2) 0.5450(5) 0.0297(12) Uani 1 1 d .
N5 N -0.0325(5) -0.1705(2) 0.2594(5) 0.0304(12) Uani 1 1 d .
N8 N -0.7970(5) -0.4641(2) -0.0413(5) 0.0321(13) Uani 1 1 d .
N4 N 1.4682(5) -0.4730(2) 0.7059(5) 0.0326(13) Uani 1 1 d .
N7 N -0.6111(5) -0.4127(2) 0.0083(6) 0.0359(14) 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'
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'
Cd Cd -0.8075 1.2024 '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
O16 Cd1 N8 118.42(17) . 2_455
O16 Cd1 O7 80.07(15) . .
N8 Cd1 O7 161.50(17) 2_455 .
O16 Cd1 O10 101.94(15) . .
N8 Cd1 O10 88.49(17) 2_455 .
O7 Cd1 O10 87.10(16) . .
O16 Cd1 O8 93.58(15) . 2_545
N8 Cd1 O8 83.37(17) 2_455 2_545
O7 Cd1 O8 96.45(16) . 2_545
O10 Cd1 O8 164.46(16) . 2_545
O16 Cd1 O5 146.74(14) . .
N8 Cd1 O5 94.29(17) 2_455 .
O7 Cd1 O5 67.37(14) . .
O10 Cd1 O5 83.62(15) . .
O8 Cd1 O5 83.81(16) 2_545 .
O16 Cd1 Cd4 41.22(10) . .
N8 Cd1 Cd4 150.83(15) 2_455 .
O7 Cd1 Cd4 44.90(11) . .
O10 Cd1 Cd4 79.24(11) . .
O8 Cd1 Cd4 113.82(10) 2_545 .
O5 Cd1 Cd4 110.30(10) . .
O15 Cd2 O1 100.30(15) . 2_545
O15 Cd2 N1 116.94(17) . .
O1 Cd2 N1 92.38(17) 2_545 .
O15 Cd2 O4 92.84(14) . 1_656
O1 Cd2 O4 166.47(17) 2_545 1_656
N1 Cd2 O4 84.44(16) . 1_656
O15 Cd2 O14 81.23(14) . 2_646
O1 Cd2 O14 89.97(16) 2_545 2_646
N1 Cd2 O14 160.85(17) . 2_646
O4 Cd2 O14 88.85(15) 1_656 2_646
O15 Cd2 O12 145.09(14) . 2_646
O1 Cd2 O12 87.92(15) 2_545 2_646
N1 Cd2 O12 96.30(16) . 2_646
O4 Cd2 O12 79.39(15) 1_656 2_646
O14 Cd2 O12 64.78(14) 2_646 2_646
O15 Cd2 Cd3 42.17(10) . .
O1 Cd2 Cd3 79.17(12) 2_545 .
N1 Cd2 Cd3 153.46(14) . .
O4 Cd2 Cd3 109.17(10) 1_656 .
O14 Cd2 Cd3 45.40(10) 2_646 .
O12 Cd2 Cd3 108.35(9) 2_646 .
O16 Cd3 O2 176.88(17) . 2_545
O16 Cd3 N5 95.06(16) . .
O2 Cd3 N5 87.47(18) 2_545 .
O16 Cd3 O15 83.56(13) . .
O2 Cd3 O15 93.76(15) 2_545 .
N5 Cd3 O15 174.80(18) . .
O16 Cd3 O9 98.95(15) . 2_545
O2 Cd3 O9 82.98(16) 2_545 2_545
N5 Cd3 O9 87.28(17) . 2_545
O15 Cd3 O9 97.88(14) . 2_545
O16 Cd3 O14 94.89(14) . 2_646
O2 Cd3 O14 82.95(16) 2_545 2_646
N5 Cd3 O14 97.30(17) . 2_646
O15 Cd3 O14 77.86(14) . 2_646
O9 Cd3 O14 164.99(14) 2_545 2_646
O16 Cd3 Cd4 41.72(10) . .
O2 Cd3 Cd4 135.59(12) 2_545 .
N5 Cd3 Cd4 136.61(13) . .
O15 Cd3 Cd4 41.84(9) . .
O9 Cd3 Cd4 100.97(11) 2_545 .
O14 Cd3 Cd4 85.55(11) 2_646 .
O16 Cd3 Cd2 105.44(10) . .
O2 Cd3 Cd2 71.44(12) 2_545 .
N5 Cd3 Cd2 136.04(13) . .
O15 Cd3 Cd2 40.36(10) . .
O9 Cd3 Cd2 125.90(10) 2_545 .
O14 Cd3 Cd2 43.46(10) 2_646 .
Cd4 Cd3 Cd2 70.842(11) . .
O15 Cd4 O16 83.65(13) . .
O15 Cd4 O11 173.95(16) . .
O16 Cd4 O11 91.70(16) . .
O15 Cd4 N4 96.36(16) . 2_756
O16 Cd4 N4 178.85(18) . 2_756
O11 Cd4 N4 88.20(18) . 2_756
O15 Cd4 O3 95.58(15) . 1_656
O16 Cd4 O3 94.34(15) . 1_656
O11 Cd4 O3 88.62(17) . 1_656
N4 Cd4 O3 86.80(18) 2_756 1_656
O15 Cd4 O7 92.46(15) . .
O16 Cd4 O7 76.55(14) . .
O11 Cd4 O7 82.67(17) . .
N4 Cd4 O7 102.30(18) 2_756 .
O3 Cd4 O7 167.13(14) 1_656 .
O15 Cd4 Cd3 42.37(10) . .
O16 Cd4 Cd3 41.29(9) . .
O11 Cd4 Cd3 132.84(13) . .
N4 Cd4 Cd3 138.71(13) 2_756 .
O3 Cd4 Cd3 97.01(11) 1_656 .
O7 Cd4 Cd3 82.23(11) . .
O15 Cd4 Cd1 103.51(10) . .
O16 Cd4 Cd1 39.71(10) . .
O11 Cd4 Cd1 70.48(12) . .
N4 Cd4 Cd1 139.28(14) 2_756 .
O3 Cd4 Cd1 125.34(10) 1_656 .
O7 Cd4 Cd1 42.51(10) . .
Cd3 Cd4 Cd1 68.286(11) . .
C24 C23 N1 110.8(6) . .
C24 C23 H23A 124.6 . .
N1 C23 H23A 124.6 . .
O8 C12 O9 126.7(5) . .
O8 C12 C13 116.3(5) . .
O9 C12 C13 117.0(5) . .
N1 C25 N2 112.1(5) . .
N1 C25 H25A 123.9 . .
N2 C25 H25A 123.9 . .
C13 C18 C17 119.4(5) . .
C13 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
O6 C11 O7 124.7(6) . .
O6 C11 C10 116.7(6) . .
O7 C11 C10 118.6(5) . .
C23 C24 N2 105.9(6) . .
C23 C24 H24A 127.1 . .
N2 C24 H24A 127.1 . .
N5 C37 N6 111.9(6) . .
N5 C37 H37A 124.1 . .
N6 C37 H37A 124.1 . .
C28 C29 C30 120.9(6) . .
C28 C29 N3 118.0(6) . .
C30 C29 N3 121.1(6) . .
C29 C28 C27 119.7(6) . .
C29 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
C31 C30 C29 119.6(6) . .
C31 C30 H30A 120.2 . .
C29 C30 H30A 120.2 . .
C27 C26 C31 121.5(6) . .
C27 C26 N2 118.2(6) . .
C31 C26 N2 120.3(5) . .
C36 C35 N5 109.3(6) . .
C36 C35 H35A 125.3 . .
N5 C35 H35A 125.3 . .
C26 C27 C28 119.1(6) . .
C26 C27 H27A 120.4 . .
C28 C27 H27A 120.4 . .
C35 C36 N6 106.6(6) . .
C35 C36 H36A 126.7 . .
N6 C36 H36A 126.7 . .
C16 C17 C18 120.9(5) . .
C16 C17 O12 114.8(5) . .
C18 C17 O12 124.0(5) . .
O2 C1 O1 127.1(5) . .
O2 C1 C2 115.8(6) . .
O1 C1 C2 117.1(5) . .
O11 C19 O10 126.1(5) . .
O11 C19 C15 115.4(6) . .
O10 C19 C15 118.5(5) . .
C17 C16 C15 120.7(5) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C5 C6 C7 121.3(6) . .
C5 C6 O5 119.0(5) . .
C7 C6 O5 119.5(5) . .
C3 C4 C5 119.8(5) . .
C3 C4 C8 122.4(5) . .
C5 C4 C8 117.8(5) . .
C7 C2 C3 119.8(5) . .
C7 C2 C1 119.8(5) . .
C3 C2 C1 120.5(5) . .
C6 C7 C2 119.4(5) . .
C6 C7 H7A 120.3 . .
C2 C7 H7A 120.3 . .
C4 C3 C2 120.6(5) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
O12 C21 C20 111.2(5) . .
O12 C21 C22 107.3(5) . .
C20 C21 C22 112.7(6) . .
O12 C21 H21A 108.5 . .
C20 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
O13 C22 O14 125.8(6) . .
O13 C22 C21 115.9(6) . .
O14 C22 C21 118.3(5) . .
C6 C5 C4 119.0(5) . .
C6 C5 H5A 120.5 . .
C4 C5 H5A 120.5 . .
C39 C40 C41 119.5(6) . .
C39 C40 H40A 120.3 . .
C41 C40 H40A 120.3 . .
C30 C31 C26 119.2(6) . .
C30 C31 H31A 120.4 . .
C26 C31 H31A 120.4 . .
N4 C34 N3 112.8(6) . .
N4 C34 H34A 123.6 . .
N3 C34 H34A 123.6 . .
N8 C44 N7 110.6(6) . .
N8 C44 H44A 124.7 . .
N7 C44 H44A 124.7 . .
O4 C8 O3 125.8(5) . .
O4 C8 C4 117.2(5) . .
O3 C8 C4 117.0(5) . .
O5 C10 C11 109.5(5) . .
O5 C10 C9 109.8(6) . .
C11 C10 C9 109.7(7) . .
O5 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C38 C43 C42 120.9(6) . .
C38 C43 H43A 119.6 . .
C42 C43 H43A 119.6 . .
C33 C32 N3 106.8(6) . .
C33 C32 H32A 126.6 . .
N3 C32 H32A 126.6 . .
C43 C38 C39 120.6(6) . .
C43 C38 N6 119.7(6) . .
C39 C38 N6 119.7(6) . .
C15 C14 C13 119.6(5) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C16 C15 C14 118.9(5) . .
C16 C15 C19 119.5(5) . .
C14 C15 C19 121.6(5) . .
C18 C13 C14 120.4(5) . .
C18 C13 C12 118.7(5) . .
C14 C13 C12 120.9(5) . .
C38 C39 C40 120.2(6) . .
C38 C39 H39A 119.9 . .
C40 C39 H39A 119.9 . .
N8 C45 C46 108.2(6) . .
N8 C45 H45A 125.9 . .
C46 C45 H45A 125.9 . .
C32 C33 N4 110.5(6) . .
C32 C33 H33A 124.7 . .
N4 C33 H33A 124.7 . .
C43 C42 C41 118.8(6) . .
C43 C42 H42A 120.6 . .
C41 C42 H42A 120.6 . .
C40 C41 C42 119.9(6) . .
C40 C41 N7 120.2(6) . .
C42 C41 N7 119.8(6) . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N7 C46 C45 107.6(6) . .
N7 C46 H46A 126.2 . .
C45 C46 H46A 126.2 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C22 O14 Cd2 119.8(4) . 2_656
C22 O14 Cd3 145.7(4) . 2_656
Cd2 O14 Cd3 91.14(15) 2_656 2_656
C12 O9 Cd3 118.0(4) . 2
Cd1 O16 Cd3 117.68(17) . .
Cd1 O16 Cd4 99.07(15) . .
Cd3 O16 Cd4 96.99(15) . .
Cd2 O15 Cd4 122.26(18) . .
Cd2 O15 Cd3 97.46(14) . .
Cd4 O15 Cd3 95.79(14) . .
C1 O2 Cd3 136.8(4) . 2
C1 O1 Cd2 125.0(4) . 2
C11 O7 Cd1 124.8(4) . .
C11 O7 Cd4 141.3(4) . .
Cd1 O7 Cd4 92.60(15) . .
C6 O5 C10 118.9(5) . .
C6 O5 Cd1 121.8(4) . .
C10 O5 Cd1 119.2(4) . .
C17 O12 C21 117.9(4) . .
C17 O12 Cd2 114.9(3) . 2_656
C21 O12 Cd2 111.2(3) . 2_656
C8 O4 Cd2 136.6(4) . 1_454
C8 O3 Cd4 120.8(4) . 1_454
C19 O10 Cd1 124.1(4) . .
C12 O8 Cd1 134.1(4) . 2
C19 O11 Cd4 138.0(4) . .
C25 N1 C23 104.6(5) . .
C25 N1 Cd2 131.8(4) . .
C23 N1 Cd2 123.4(4) . .
C34 N3 C32 106.0(5) . .
C34 N3 C29 129.6(5) . .
C32 N3 C29 124.4(5) . .
C37 N6 C36 107.1(5) . .
C37 N6 C38 127.6(5) . .
C36 N6 C38 125.3(6) . .
C25 N2 C24 106.6(5) . .
C25 N2 C26 127.7(5) . .
C24 N2 C26 125.4(5) . .
C37 N5 C35 105.1(5) . .
C37 N5 Cd3 125.7(4) . .
C35 N5 Cd3 125.7(4) . .
C44 N8 C45 106.4(6) . .
C44 N8 Cd1 129.9(4) . 2_445
C45 N8 Cd1 123.6(4) . 2_445
C34 N4 C33 103.7(5) . .
C34 N4 Cd4 131.4(4) . 2_746
C33 N4 Cd4 121.9(4) . 2_746
C46 N7 C44 107.1(5) . .
C46 N7 C41 126.5(6) . .
C44 N7 C41 126.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O16 2.201(4) .
Cd1 N8 2.239(5) 2_455
Cd1 O7 2.301(4) .
Cd1 O10 2.301(4) .
Cd1 O8 2.305(4) 2_545
Cd1 O5 2.417(4) .
Cd1 Cd4 3.4015(6) .
Cd2 O15 2.212(4) .
Cd2 O1 2.266(4) 2_545
Cd2 N1 2.285(5) .
Cd2 O4 2.301(4) 1_656
Cd2 O14 2.330(4) 2_646
Cd2 O12 2.467(4) 2_646
Cd2 Cd3 3.3865(6) .
Cd3 O16 2.250(4) .
Cd3 O2 2.266(4) 2_545
Cd3 N5 2.288(5) .
Cd3 O15 2.293(4) .
Cd3 O9 2.337(4) 2_545
Cd3 O14 2.412(4) 2_646
Cd3 Cd4 3.3853(5) .
Cd4 O15 2.270(4) .
Cd4 O16 2.270(4) .
Cd4 O11 2.272(4) .
Cd4 N4 2.292(5) 2_756
Cd4 O3 2.300(4) 1_656
Cd4 O7 2.403(4) .
C23 C24 1.341(9) .
C23 N1 1.369(8) .
C23 H23A 0.9300 .
C12 O8 1.237(7) .
C12 O9 1.270(7) .
C12 C13 1.513(8) .
C25 N1 1.306(8) .
C25 N2 1.347(8) .
C25 H25A 0.9300 .
C18 C13 1.374(8) .
C18 C17 1.383(8) .
C18 H18A 0.9300 .
C11 O6 1.228(7) .
C11 O7 1.252(7) .
C11 C10 1.532(9) .
C24 N2 1.367(8) .
C24 H24A 0.9300 .
C37 N5 1.320(8) .
C37 N6 1.331(8) .
C37 H37A 0.9300 .
C29 C28 1.365(9) .
C29 C30 1.387(9) .
C29 N3 1.438(7) .
C28 C27 1.400(9) .
C28 H28A 0.9300 .
C30 C31 1.380(8) .
C30 H30A 0.9300 .
C26 C27 1.363(9) .
C26 C31 1.384(9) .
C26 N2 1.441(7) .
C35 C36 1.349(9) .
C35 N5 1.379(8) .
C35 H35A 0.9300 .
C27 H27A 0.9300 .
C36 N6 1.367(8) .
C36 H36A 0.9300 .
C17 C16 1.368(8) .
C17 O12 1.404(7) .
C1 O2 1.249(7) .
C1 O1 1.253(7) .
C1 C2 1.514(8) .
C19 O11 1.246(8) .
C19 O10 1.246(7) .
C19 C15 1.503(8) .
C16 C15 1.391(8) .
C16 H16A 0.9300 .
C6 C5 1.368(8) .
C6 C7 1.387(8) .
C6 O5 1.387(7) .
C4 C3 1.370(8) .
C4 C5 1.417(8) .
C4 C8 1.516(8) .
C2 C7 1.389(8) .
C2 C3 1.391(8) .
C7 H7A 0.9300 .
C3 H3A 0.9300 .
C21 O12 1.447(7) .
C21 C20 1.512(9) .
C21 C22 1.519(8) .
C21 H21A 0.9800 .
C22 O13 1.238(7) .
C22 O14 1.257(7) .
C5 H5A 0.9300 .
C40 C39 1.388(9) .
C40 C41 1.389(9) .
C40 H40A 0.9300 .
C31 H31A 0.9300 .
C34 N4 1.304(8) .
C34 N3 1.331(8) .
C34 H34A 0.9300 .
C44 N8 1.320(8) .
C44 N7 1.341(8) .
C44 H44A 0.9300 .
C8 O4 1.248(7) .
C8 O3 1.266(7) .
C10 O5 1.423(8) .
C10 C9 1.565(11) .
C10 H10A 0.9800 .
C43 C38 1.358(9) .
C43 C42 1.390(9) .
C43 H43A 0.9300 .
C32 C33 1.318(9) .
C32 N3 1.359(8) .
C32 H32A 0.9300 .
C38 C39 1.371(9) .
C38 N6 1.433(8) .
C14 C15 1.395(8) .
C14 C13 1.404(8) .
C14 H14A 0.9300 .
C39 H39A 0.9300 .
C45 N8 1.350(8) .
C45 C46 1.363(10) .
C45 H45A 0.9300 .
C33 N4 1.378(8) .
C33 H33A 0.9300 .
C42 C41 1.397(9) .
C42 H42A 0.9300 .
C41 N7 1.419(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C46 N7 1.330(9) .
C46 H46A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
O14 Cd2 2.330(4) 2_656
O14 Cd3 2.412(4) 2_656
O9 Cd3 2.337(4) 2
O2 Cd3 2.266(4) 2
O1 Cd2 2.266(4) 2
O12 Cd2 2.467(4) 2_656
O4 Cd2 2.301(4) 1_454
O3 Cd4 2.300(4) 1_454
O8 Cd1 2.305(4) 2
N8 Cd1 2.239(5) 2_445
N4 Cd4 2.292(5) 2_746
