#------------------------------------------------------------------------------
#$Date: 2015-12-06 07:57:38 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170780 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513691.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_4513691
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Ma, Yu-Lu'
'Xiao, Yu'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 A Series of Homochiral Helical Metal--Organic Frameworks Based on Proline
 Derivatives
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5901
_journal_paper_doi               10.1021/acs.cgd.5b01359
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C80 H77 Cd3 N10 O15'
_chemical_formula_weight         1755.72
_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                 110.777(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4617(3)
_cell_length_b                   19.9956(3)
_cell_length_c                   17.2734(3)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    99.99(18)
_cell_measurement_theta_max      74.248
_cell_measurement_theta_min      3.510
_cell_volume                     4347.19(15)
_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      99.99(18)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17421
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36519
_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    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.791
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                11712
_reflns_number_total             12350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01359_si_001.cif
_cod_data_source_block           2-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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513689--4513696.cif.
;
_cod_original_cell_volume        4347.19(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4513691
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 0.13605(3) 1.57691(2) -0.23572(3) 0.02402(10) Uani 1 1 d .
Cd2 Cd 0.46804(3) 1.38949(2) 0.23787(2) 0.02207(10) Uani 1 1 d .
Cd3 Cd 0.16379(3) 1.75827(2) 0.26866(2) 0.02273(10) Uani 1 1 d .
C16 C 0.2289(5) 1.9260(3) -0.2146(4) 0.0234(13) Uani 1 1 d .
H16A H 0.2042 1.8831 -0.2008 0.028 Uiso 1 1 calc R
C46 C 0.9429(5) 1.7049(4) 0.2805(4) 0.0294(14) Uani 1 1 d .
H46A H 0.9904 1.6861 0.3287 0.035 Uiso 1 1 calc R
N9 N 0.6533(4) 1.2661(3) -0.3124(3) 0.0299(12) Uani 1 1 d .
C44 C 0.7638(5) 1.7190(4) 0.1893(4) 0.0274(14) Uani 1 1 d .
N5 N 0.9816(5) 1.7415(3) 0.2321(3) 0.0273(12) Uani 1 1 d .
C27 C 0.1181(5) 1.6911(3) -0.3305(4) 0.0192(12) Uani 1 1 d .
N8 N 0.6745(4) 2.0796(3) 0.1874(3) 0.0263(11) Uani 1 1 d .
C23 C 0.1194(4) 1.7557(4) -0.3769(3) 0.0208(11) Uani 1 1 d .
C71 C 0.4947(6) 1.3016(4) -0.2922(4) 0.0304(14) Uani 1 1 d .
H71A H 0.4639 1.3285 -0.2630 0.036 Uiso 1 1 calc R
O4 O 0.1680(4) 1.6316(3) 0.2656(3) 0.0349(12) Uani 1 1 d .
O8 O 0.3928(3) 1.8747(2) -0.1919(3) 0.0284(10) Uani 1 1 d .
C24 C 0.1351(4) 1.7504(3) -0.4522(3) 0.0202(11) Uani 1 1 d .
H24A H 0.1404 1.7088 -0.4744 0.024 Uiso 1 1 calc R
O14 O 0.1610(4) 1.8589(4) -0.6148(3) 0.0471(16) Uani 1 1 d .
C7 C 0.1008(5) 1.4598(4) 0.1073(4) 0.0253(13) Uani 1 1 d .
N6 N 0.4382(4) 1.4946(3) 0.1754(3) 0.0257(11) Uani 1 1 d .
O9 O 0.3350(4) 1.9457(3) -0.2982(3) 0.0394(13) Uani 1 1 d .
C22 C 0.1087(5) 1.8167(3) -0.3440(4) 0.0222(13) Uani 1 1 d .
H22A H 0.0984 1.8188 -0.2936 0.027 Uiso 1 1 calc R
C6 C 0.0520(5) 1.3979(4) 0.1270(4) 0.0289(14) Uani 1 1 d .
C10 C 0.1558(5) 1.5837(3) 0.0590(4) 0.0245(13) Uani 1 1 d .
H10A H 0.1729 1.6251 0.0427 0.029 Uiso 1 1 calc R
O13 O 0.1719(4) 1.7482(4) -0.5983(3) 0.0422(15) Uani 1 1 d .
C8 C 0.1198(5) 1.5143(3) 0.1606(4) 0.0251(13) Uani 1 1 d .
H8A H 0.1142 1.5092 0.2125 0.030 Uiso 1 1 calc R
C11 C 0.1391(5) 1.5300(3) 0.0056(4) 0.0230(12) Uani 1 1 d .
O5 O 0.1642(4) 1.6935(3) 0.1581(3) 0.0302(10) Uani 1 1 d .
C25 C 0.1427(5) 1.8097(4) -0.4941(4) 0.0257(14) Uani 1 1 d .
N10 N 0.1366(5) 1.4842(3) -0.3159(4) 0.0257(11) Uani 1 1 d .
C50 C 0.4474(5) 1.6189(3) 0.1028(4) 0.0234(13) Uani 1 1 d .
C9 C 0.1475(5) 1.5769(4) 0.1372(4) 0.0258(12) Uani 1 1 d .
N1 N 0.0722(5) 1.3383(3) 0.1032(4) 0.0290(12) Uani 1 1 d .
C54 C 0.4395(5) 1.6148(4) 0.1824(5) 0.0288(14) Uani 1 1 d .
H54A H 0.4375 1.6532 0.2121 0.035 Uiso 1 1 calc R
O2 O 0.3421(4) 1.3502(2) 0.1058(3) 0.0282(10) Uani 1 1 d .
C79 C 0.1108(5) 1.4240(4) -0.3010(4) 0.0288(14) Uani 1 1 d .
H79A H 0.0929 1.4172 -0.2544 0.035 Uiso 1 1 calc R
C12 C 0.1121(5) 1.4680(3) 0.0284(4) 0.0239(13) Uani 1 1 d .
H12A H 0.1013 1.4318 -0.0075 0.029 Uiso 1 1 calc R
C51 C 0.4470(5) 1.5608(4) 0.0615(4) 0.0284(14) Uani 1 1 d .
H51A H 0.4497 1.5620 0.0085 0.034 Uiso 1 1 calc R
C75 C 0.1432(6) 1.3216(5) -0.4777(4) 0.0408(19) Uani 1 1 d .
H75A H 0.1075 1.3350 -0.5349 0.049 Uiso 1 1 calc R
H75B H 0.1061 1.2831 -0.4672 0.049 Uiso 1 1 calc R
C58 C 0.1262(5) 1.9698(3) 0.1575(4) 0.0226(12) Uani 1 1 d .
H58A H 0.1120 2.0115 0.1750 0.027 Uiso 1 1 calc R
C49 C 0.4621(5) 1.6850(3) 0.0667(5) 0.0305(15) Uani 1 1 d .
H49A H 0.4355 1.7205 0.0924 0.037 Uiso 1 1 calc R
H49B H 0.4210 1.6853 0.0079 0.037 Uiso 1 1 calc R
C56 C 0.1668(5) 1.9005(3) 0.0599(4) 0.0230(12) Uani 1 1 d .
H56A H 0.1812 1.8947 0.0115 0.028 Uiso 1 1 calc R
C59 C 0.1240(5) 1.9133(4) 0.2019(4) 0.0263(14) Uani 1 1 d .
H59A H 0.1100 1.9180 0.2506 0.032 Uiso 1 1 calc R
C74 C 0.2605(5) 1.3018(5) -0.4644(4) 0.0339(16) Uani 1 1 d .
H74A H 0.2615 1.2734 -0.5097 0.041 Uiso 1 1 calc R
H74B H 0.3011 1.3418 -0.4646 0.041 Uiso 1 1 calc R
C55 C 0.1613(5) 1.8453(3) 0.1085(4) 0.0233(12) Uani 1 1 d .
H55A H 0.1723 1.8029 0.0909 0.028 Uiso 1 1 calc R
C13 C 0.1623(5) 1.6367(4) 0.1918(4) 0.0296(15) Uani 1 1 d .
C26 C 0.1281(6) 1.8710(3) -0.4606(4) 0.0300(15) Uani 1 1 d .
H26A H 0.1285 1.9103 -0.4893 0.036 Uiso 1 1 calc R
N3 N 0.5030(5) 1.2842(3) 0.3018(4) 0.0328(13) Uani 1 1 d .
C60 C 0.1586(5) 2.0255(3) 0.0362(4) 0.0274(13) Uani 1 1 d .
H60A H 0.1194 2.0177 -0.0221 0.033 Uiso 1 1 calc R
H60B H 0.1260 2.0632 0.0534 0.033 Uiso 1 1 calc R
C3 C 0.1650(6) 1.2407(4) 0.0876(5) 0.0349(16) Uani 1 1 d .
H3A H 0.1899 1.2201 0.0469 0.042 Uiso 1 1 calc R
H3B H 0.2103 1.2268 0.1426 0.042 Uiso 1 1 calc R
C57 C 0.1501(4) 1.9638(4) 0.0854(4) 0.0217(12) Uani 1 1 d .
C62 C 0.3361(5) 2.0691(4) 0.1337(4) 0.0303(14) Uani 1 1 d .
H62A H 0.3101 2.1131 0.1406 0.036 Uiso 1 1 calc R
H62B H 0.3255 2.0397 0.1749 0.036 Uiso 1 1 calc R
C41 C 0.6172(6) 0.9623(4) 0.5441(4) 0.0327(15) Uani 1 1 d .
H41A H 0.6791 0.9784 0.5385 0.039 Uiso 1 1 calc R
C48 C 0.5800(5) 1.6987(4) 0.0800(4) 0.0277(13) Uani 1 1 d .
H48A H 0.6084 1.6614 0.0586 0.033 Uiso 1 1 calc R
H48B H 0.5848 1.7384 0.0492 0.033 Uiso 1 1 calc R
N4 N 0.5276(5) 0.9259(3) 0.6333(4) 0.0324(13) Uani 1 1 d .
C2 C 0.1612(6) 1.3186(3) 0.0793(4) 0.0289(14) Uani 1 1 d .
H2A H 0.1473 1.3313 0.0216 0.035 Uiso 1 1 calc R
C76 C 0.1383(5) 1.3780(4) -0.4216(4) 0.0356(17) Uani 1 1 d .
C40 C 0.6143(5) 0.9481(3) 0.6230(4) 0.0265(13) Uani 1 1 d .
H40A H 0.6753 0.9546 0.6692 0.032 Uiso 1 1 calc R
O3 O -0.0114(4) 1.4053(3) 0.1654(3) 0.0360(12) Uani 1 1 d .
C65 C 0.6159(6) 2.1338(4) 0.1738(4) 0.0317(15) Uani 1 1 d .
H65A H 0.6503 2.1747 0.1778 0.038 Uiso 1 1 calc R
C53 C 0.4350(5) 1.5528(4) 0.2139(4) 0.0275(14) Uani 1 1 d .
H53A H 0.4293 1.5505 0.2660 0.033 Uiso 1 1 calc R
C80 C 0.1088(6) 1.3680(4) -0.3527(5) 0.0325(15) Uani 1 1 d .
H80A H 0.0884 1.3260 -0.3409 0.039 Uiso 1 1 calc R
C33 C 0.5938(5) 1.2510(4) 0.3176(4) 0.0336(15) Uani 1 1 d .
H33A H 0.6455 1.2698 0.3000 0.040 Uiso 1 1 calc R
C72 C 0.6035(6) 1.2998(4) -0.2704(4) 0.0334(15) Uani 1 1 d .
H72A H 0.6446 1.3234 -0.2236 0.040 Uiso 1 1 calc R
C34 C 0.5634(7) 1.0943(4) 0.4266(5) 0.0424(19) Uani 1 1 d .
H34A H 0.5482 1.0956 0.4774 0.051 Uiso 1 1 calc R
H34B H 0.6374 1.0821 0.4401 0.051 Uiso 1 1 calc R
C77 C 0.1663(6) 1.4412(5) -0.4349(4) 0.0385(18) Uani 1 1 d .
H77A H 0.1859 1.4494 -0.4805 0.046 Uiso 1 1 calc R
C32 C 0.6160(6) 1.1903(4) 0.3586(5) 0.0369(16) Uani 1 1 d .
H32A H 0.6809 1.1694 0.3680 0.044 Uiso 1 1 calc R
C78 C 0.1665(6) 1.4931(4) -0.3830(5) 0.0341(16) Uani 1 1 d .
H78A H 0.1874 1.5354 -0.3937 0.041 Uiso 1 1 calc R
C66 C 0.6221(6) 2.0208(4) 0.1775(4) 0.0312(15) Uani 1 1 d .
H66A H 0.6610 1.9815 0.1826 0.037 Uiso 1 1 calc R
C31 C 0.5424(7) 1.1614(4) 0.3851(5) 0.0379(17) Uani 1 1 d .
C28 C 0.1597(5) 1.8054(4) -0.5752(4) 0.0315(16) Uani 1 1 d .
C1 C 0.2684(5) 1.3464(3) 0.1346(4) 0.0245(13) Uani 1 1 d .
C5 C 0.0110(6) 1.2805(4) 0.1145(5) 0.0386(17) Uani 1 1 d .
H5A H -0.0648 1.2883 0.0888 0.046 Uiso 1 1 calc R
H5B H 0.0277 1.2708 0.1728 0.046 Uiso 1 1 calc R
C29 C 0.4324(8) 1.2552(6) 0.3295(6) 0.061(3) Uani 1 1 d .
H29A H 0.3684 1.2771 0.3210 0.073 Uiso 1 1 calc R
C37 C 0.5293(7) 0.9522(4) 0.4764(4) 0.0360(16) Uani 1 1 d .
C52 C 0.4425(6) 1.4986(4) 0.0992(4) 0.0285(14) Uani 1 1 d .
H52A H 0.4425 1.4594 0.0703 0.034 Uiso 1 1 calc R
C63 C 0.4529(5) 2.0734(4) 0.1483(4) 0.0272(13) Uani 1 1 d .
C67 C 0.5155(5) 2.0158(4) 0.1603(4) 0.0275(14) Uani 1 1 d .
H67A H 0.4842 1.9739 0.1564 0.033 Uiso 1 1 calc R
C70 C 0.4318(5) 1.2635(5) -0.3572(4) 0.0368(17) Uani 1 1 d .
C64 C 0.5070(6) 2.1348(4) 0.1541(5) 0.0311(15) Uani 1 1 d .
H64A H 0.4700 2.1751 0.1448 0.037 Uiso 1 1 calc R
C47 C 0.6459(5) 1.7087(3) 0.1701(4) 0.0254(13) Uani 1 1 d .
H47A H 0.6366 1.6700 0.2007 0.031 Uiso 1 1 calc R
H47B H 0.6185 1.7473 0.1902 0.031 Uiso 1 1 calc R
C14 C 0.1445(5) 1.5408(3) -0.0795(4) 0.0243(13) Uani 1 1 d .
C45 C 0.8381(5) 1.6944(4) 0.2616(4) 0.0242(13) Uani 1 1 d .
H45A H 0.8151 1.6701 0.2980 0.029 Uiso 1 1 calc R
C43 C 0.8016(5) 1.7551(4) 0.1382(4) 0.0364(16) Uani 1 1 d .
H43A H 0.7554 1.7728 0.0888 0.044 Uiso 1 1 calc R
C36 C 0.5270(8) 0.9694(4) 0.3903(4) 0.043(2) Uani 1 1 d .
H36A H 0.4790 0.9391 0.3505 0.052 Uiso 1 1 calc R
H36B H 0.5975 0.9632 0.3881 0.052 Uiso 1 1 calc R
C21 C 0.1130(6) 1.8742(3) -0.3852(4) 0.0318(16) Uani 1 1 d .
C42 C 0.9118(5) 1.7646(5) 0.1620(4) 0.0383(17) Uani 1 1 d .
H42A H 0.9372 1.7884 0.1267 0.046 Uiso 1 1 calc R
N2 N 0.1386(5) 1.9605(3) -0.2794(4) 0.0351(14) Uani 1 1 d .
C15 C 0.3254(5) 1.9143(3) -0.2383(4) 0.0216(13) Uani 1 1 d .
C73 C 0.3124(5) 1.2647(5) -0.3824(4) 0.0416(19) Uani 1 1 d .
H73A H 0.2932 1.2864 -0.3395 0.050 Uiso 1 1 calc R
H73B H 0.2858 1.2191 -0.3880 0.050 Uiso 1 1 calc R
C35 C 0.4906(8) 1.0425(5) 0.3659(5) 0.048(2) Uani 1 1 d .
H35A H 0.4185 1.0479 0.3648 0.058 Uiso 1 1 calc R
H35B H 0.4903 1.0512 0.3105 0.058 Uiso 1 1 calc R
C4 C 0.0475(7) 1.2233(4) 0.0710(5) 0.0430(19) Uani 1 1 d .
H4A H 0.0066 1.2226 0.0121 0.052 Uiso 1 1 calc R
H4B H 0.0410 1.1802 0.0946 0.052 Uiso 1 1 calc R
C38 C 0.4382(8) 0.9268(5) 0.4874(5) 0.049(2) Uani 1 1 d .
H38A H 0.3775 0.9172 0.4420 0.059 Uiso 1 1 calc R
C61 C 0.2725(5) 2.0429(4) 0.0479(4) 0.0292(14) Uani 1 1 d .
H61A H 0.2725 2.0765 0.0074 0.035 Uiso 1 1 calc R
H61B H 0.3074 2.0034 0.0373 0.035 Uiso 1 1 calc R
O11 O 0.1286(4) 1.6959(3) -0.2549(3) 0.0316(11) Uani 1 1 d .
O12 O 0.1121(4) 1.6367(2) -0.3656(3) 0.0281(10) Uani 1 1 d .
N7 N 0.1414(4) 1.8506(3) 0.1783(3) 0.0257(12) Uani 1 1 d .
O1W O -0.0467(4) 1.5782(3) -0.2708(3) 0.0384(12) Uani 1 1 d .
H1WA H -0.0750 1.5886 -0.3196 0.058 Uiso 1 1 calc R
O7 O 0.1448(4) 1.4905(2) -0.1238(3) 0.0278(10) Uani 1 1 d .
O6 O 0.1462(4) 1.6000(3) -0.1019(3) 0.0340(11) Uani 1 1 d .
O1 O 0.2807(4) 1.3630(2) 0.2091(3) 0.0254(9) Uani 1 1 d .
O10A O 0.0129(6) 1.9777(4) -0.4003(5) 0.0229(15) Uani 0.60 1 d P
C17 C 0.2547(6) 1.9727(5) -0.1407(5) 0.0416(19) Uani 1 1 d .
H17A H 0.2184 1.9585 -0.1040 0.050 Uiso 1 1 calc R
H17B H 0.3305 1.9735 -0.1099 0.050 Uiso 1 1 calc R
C19 C 0.1210(7) 2.0272(4) -0.2499(6) 0.049(2) Uani 1 1 d .
H19A H 0.0574 2.0276 -0.2357 0.058 Uiso 1 1 calc R
H19B H 0.1143 2.0611 -0.2916 0.058 Uiso 1 1 calc R
C68 C 0.5923(7) 1.2295(6) -0.3762(5) 0.050(2) Uani 1 1 d .
H68A H 0.6253 1.2053 -0.4063 0.060 Uiso 1 1 calc R
C20 C 0.0904(8) 1.9412(4) -0.3568(5) 0.056(3) Uani 1 1 d .
C39 C 0.4407(7) 0.9162(5) 0.5675(5) 0.046(2) Uani 1 1 d .
H39A H 0.3792 0.9018 0.5752 0.055 Uiso 1 1 calc R
C69 C 0.4837(7) 1.2255(6) -0.4001(5) 0.050(2) Uani 1 1 d .
H69A H 0.4449 1.1981 -0.4439 0.060 Uiso 1 1 calc R
C30 C 0.4497(10) 1.1953(6) 0.3696(8) 0.069(4) Uani 1 1 d .
H30A H 0.3973 1.1773 0.3867 0.083 Uiso 1 1 calc R
C18 C 0.2171(9) 2.0386(4) -0.1756(5) 0.053(3) Uani 1 1 d .
H18A H 0.2001 2.0660 -0.1357 0.064 Uiso 1 1 calc R
H18B H 0.2714 2.0613 -0.1907 0.064 Uiso 1 1 calc R
O10B O 0.0715(12) 1.9861(6) -0.4270(7) 0.034(3) Uani 0.40 1 d P
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'
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'
Cd Cd 0.1185 4.6533 '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
O6 Cd1 O1W 86.5(2) . .
O6 Cd1 N10 138.25(18) . .
O1W Cd1 N10 94.6(2) . .
O6 Cd1 N8 88.24(19) . 2_645
O1W Cd1 N8 174.7(2) . 2_645
N10 Cd1 N8 89.9(2) . 2_645
O6 Cd1 O11 85.69(17) . .
O1W Cd1 O11 87.97(19) . .
N10 Cd1 O11 136.04(18) . .
N8 Cd1 O11 90.7(2) 2_645 .
O6 Cd1 O12 139.12(17) . .
O1W Cd1 O12 88.45(17) . .
N10 Cd1 O12 82.58(18) . .
N8 Cd1 O12 94.91(17) 2_645 .
O11 Cd1 O12 53.59(16) . .
O6 Cd1 O7 53.89(17) . .
O1W Cd1 O7 87.98(17) . .
N10 Cd1 O7 84.41(17) . .
N8 Cd1 O7 89.67(17) 2_645 .
O11 Cd1 O7 139.55(16) . .
O12 Cd1 O7 166.18(15) . .
O6 Cd1 C14 26.75(19) . .
O1W Cd1 C14 85.97(19) . .
N10 Cd1 C14 111.6(2) . .
N8 Cd1 C14 89.78(18) 2_645 .
O11 Cd1 C14 112.38(18) . .
O12 Cd1 C14 165.14(18) . .
O7 Cd1 C14 27.17(19) . .
O8 Cd2 N4 128.7(2) 2_645 2_656
O8 Cd2 N6 89.05(19) 2_645 .
N4 Cd2 N6 95.9(2) 2_656 .
O8 Cd2 N3 89.74(19) 2_645 .
N4 Cd2 N3 84.1(2) 2_656 .
N6 Cd2 N3 178.5(2) . .
O8 Cd2 O2 90.96(16) 2_645 .
N4 Cd2 O2 140.4(2) 2_656 .
N6 Cd2 O2 84.76(17) . .
N3 Cd2 O2 96.20(19) . .
O8 Cd2 O1 143.98(16) 2_645 .
N4 Cd2 O1 86.38(19) 2_656 .
N6 Cd2 O1 96.01(17) . .
N3 Cd2 O1 85.52(19) . .
O2 Cd2 O1 54.29(15) . .
O13 Cd3 O5 140.7(2) 1_556 .
O13 Cd3 N9 90.68(19) 1_556 2_655
O5 Cd3 N9 89.6(2) . 2_655
O13 Cd3 N5 85.95(18) 1_556 1_455
O5 Cd3 N5 90.38(19) . 1_455
N9 Cd3 N5 174.7(2) 2_655 1_455
O13 Cd3 N7 133.3(2) 1_556 .
O5 Cd3 N7 85.96(19) . .
N9 Cd3 N7 92.0(2) 2_655 .
N5 Cd3 N7 93.30(19) 1_455 .
O13 Cd3 O4 86.5(2) 1_556 .
O5 Cd3 O4 54.25(16) . .
N9 Cd3 O4 92.6(2) 2_655 .
N5 Cd3 O4 83.09(19) 1_455 .
N7 Cd3 O4 139.87(18) . .
N2 C16 C15 114.7(6) . .
N2 C16 C17 103.1(6) . .
C15 C16 C17 111.2(5) . .
N5 C46 C45 122.4(6) . .
C68 N9 C72 116.5(6) . .
C68 N9 Cd3 120.3(5) . 2_645
C72 N9 Cd3 122.7(5) . 2_645
C43 C44 C45 117.0(6) . .
C43 C44 C47 121.9(6) . .
C45 C44 C47 121.0(7) . .
C42 N5 C46 116.9(6) . .
C42 N5 Cd3 122.3(5) . 1_655
C46 N5 Cd3 120.7(4) . 1_655
O12 C27 O11 122.4(6) . .
O12 C27 C23 120.0(5) . .
O11 C27 C23 117.5(5) . .
C65 N8 C66 116.4(6) . .
C65 N8 Cd1 125.6(5) . 2_655
C66 N8 Cd1 118.0(5) . 2_655
C22 C23 C24 121.6(6) . .
C22 C23 C27 120.8(5) . .
C24 C23 C27 117.5(6) . .
C70 C71 C72 119.8(7) . .
C13 O4 Cd3 86.9(5) . .
C15 O8 Cd2 101.0(4) . 2_655
C25 C24 C23 118.5(6) . .
C8 C7 C12 118.9(6) . .
C8 C7 C6 119.3(6) . .
C12 C7 C6 121.0(6) . .
C53 N6 C52 117.0(6) . .
C53 N6 Cd2 125.4(4) . .
C52 N6 Cd2 116.6(5) . .
C21 C22 C23 120.2(6) . .
O3 C6 N1 121.5(7) . .
O3 C6 C7 117.2(7) . .
N1 C6 C7 121.3(6) . .
C11 C10 C9 121.3(6) . .
C28 O13 Cd3 106.2(5) . 1_554
C9 C8 C7 120.8(6) . .
C10 C11 C12 120.1(6) . .
C10 C11 C14 119.1(6) . .
C12 C11 C14 120.7(6) . .
C13 O5 Cd3 96.6(4) . .
C24 C25 C26 118.6(6) . .
C24 C25 C28 119.6(7) . .
C26 C25 C28 121.7(6) . .
C79 N10 C78 117.8(6) . .
C79 N10 Cd1 124.4(5) . .
C78 N10 Cd1 117.8(5) . .
C51 C50 C54 118.0(6) . .
C51 C50 C49 120.7(6) . .
C54 C50 C49 121.2(6) . .
C8 C9 C10 118.9(7) . .
C8 C9 C13 121.4(6) . .
C10 C9 C13 119.7(6) . .
C6 N1 C2 128.0(6) . .
C6 N1 C5 118.7(6) . .
C2 N1 C5 112.4(6) . .
C53 C54 C50 118.0(6) . .
C1 O2 Cd2 91.9(4) . .
N10 C79 C80 123.3(7) . .
C11 C12 C7 119.9(6) . .
C50 C51 C52 120.1(6) . .
C76 C75 C74 111.6(6) . .
C59 C58 C57 119.0(6) . .
C50 C49 C48 112.0(5) . .
C57 C56 C55 118.7(6) . .
N7 C59 C58 123.4(6) . .
C73 C74 C75 111.4(6) . .
N7 C55 C56 123.4(6) . .
O4 C13 O5 122.0(7) . .
O4 C13 C9 121.7(7) . .
O5 C13 C9 116.2(6) . .
C25 C26 C21 121.1(6) . .
C33 N3 C29 115.4(7) . .
C33 N3 Cd2 124.0(5) . .
C29 N3 Cd2 120.5(5) . .
C61 C60 C57 112.6(5) . .
C4 C3 C2 102.1(6) . .
C56 C57 C58 118.5(6) . .
C56 C57 C60 120.6(5) . .
C58 C57 C60 120.8(6) . .
C63 C62 C61 112.1(5) . .
C37 C41 C40 119.4(7) . .
C47 C48 C49 112.0(6) . .
C40 N4 C39 119.1(6) . .
C40 N4 Cd2 120.8(5) . 2_646
C39 N4 Cd2 119.4(5) . 2_646
N1 C2 C1 114.5(6) . .
N1 C2 C3 104.4(6) . .
C1 C2 C3 108.2(5) . .
C77 C76 C80 117.1(7) . .
C77 C76 C75 120.6(7) . .
C80 C76 C75 122.3(8) . .
N4 C40 C41 122.0(6) . .
N8 C65 C64 125.0(7) . .
N6 C53 C54 124.9(6) . .
C76 C80 C79 118.3(7) . .
N3 C33 C32 123.9(8) . .
N9 C72 C71 123.7(7) . .
C31 C34 C35 107.9(6) . .
C76 C77 C78 121.9(7) . .
C31 C32 C33 119.7(8) . .
N10 C78 C77 121.5(7) . .
N8 C66 C67 123.6(7) . .
C32 C31 C30 116.6(8) . .
C32 C31 C34 120.3(8) . .
C30 C31 C34 123.0(8) . .
O13 C28 O14 125.0(7) . .
O13 C28 C25 115.7(7) . .
O14 C28 C25 119.3(8) . .
O2 C1 O1 122.7(6) . .
O2 C1 C2 118.5(6) . .
O1 C1 C2 118.8(6) . .
N1 C5 C4 103.1(6) . .
N3 C29 C30 123.1(9) . .
C41 C37 C38 118.5(7) . .
C41 C37 C36 121.4(8) . .
C38 C37 C36 120.0(8) . .
N6 C52 C51 121.9(6) . .
C67 C63 C64 115.9(6) . .
C67 C63 C62 121.1(7) . .
C64 C63 C62 122.9(7) . .
C66 C67 C63 120.3(7) . .
C71 C70 C69 117.0(7) . .
C71 C70 C73 120.9(7) . .
C69 C70 C73 122.2(8) . .
C65 C64 C63 118.7(7) . .
C48 C47 C44 115.6(6) . .
O6 C14 O7 124.2(6) . .
O6 C14 C11 116.6(6) . .
O7 C14 C11 119.2(6) . .
O6 C14 Cd1 56.5(3) . .
O7 C14 Cd1 67.9(3) . .
C11 C14 Cd1 171.5(5) . .
C46 C45 C44 121.6(6) . .
C44 C43 C42 118.5(6) . .
C37 C36 C35 112.0(7) . .
C22 C21 C26 119.8(6) . .
C22 C21 C20 122.2(8) . .
C26 C21 C20 117.6(7) . .
N5 C42 C43 123.6(7) . .
C20 N2 C19 122.2(7) . .
C20 N2 C16 126.7(7) . .
C19 N2 C16 110.2(6) . .
O8 C15 O9 125.5(6) . .
O8 C15 C16 114.8(6) . .
O9 C15 C16 119.7(6) . .
C70 C73 C74 111.4(6) . .
C36 C35 C34 112.5(7) . .
C5 C4 C3 103.0(6) . .
C37 C38 C39 118.5(7) . .
C60 C61 C62 113.7(6) . .
C27 O11 Cd1 93.0(4) . .
C27 O12 Cd1 91.0(4) . .
C55 N7 C59 117.1(6) . .
C55 N7 Cd3 121.1(5) . .
C59 N7 Cd3 121.0(4) . .
C14 O7 Cd1 85.0(4) . .
C14 O6 Cd1 96.8(4) . .
C1 O1 Cd2 91.0(4) . .
O10B O10A C20 76.6(10) . .
C18 C17 C16 105.3(7) . .
N2 C19 C18 103.9(7) . .
N9 C68 C69 123.9(8) . .
O10A C20 N2 115.7(9) . .
O10A C20 C21 122.6(7) . .
N2 C20 C21 120.8(7) . .
O10A C20 O10B 45.0(7) . .
N2 C20 O10B 122.7(8) . .
C21 C20 O10B 105.9(9) . .
N4 C39 C38 122.3(8) . .
C68 C69 C70 119.0(8) . .
C29 C30 C31 121.3(9) . .
C19 C18 C17 106.6(7) . .
O10A O10B C20 58.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.314(5) .
Cd1 O1W 2.316(5) .
Cd1 N10 2.315(6) .
Cd1 N8 2.387(5) 2_645
Cd1 O11 2.399(5) .
Cd1 O12 2.460(5) .
Cd1 O7 2.563(5) .
Cd1 C14 2.756(7) .
Cd2 O8 2.299(5) 2_645
Cd2 N4 2.322(6) 2_656
Cd2 N6 2.332(6) .
Cd2 N3 2.347(6) .
Cd2 O2 2.439(4) .
Cd2 O1 2.449(5) .
Cd3 O13 2.271(5) 1_556
Cd3 O5 2.310(5) .
Cd3 N9 2.310(5) 2_655
Cd3 N5 2.329(6) 1_455
Cd3 N7 2.366(6) .
Cd3 O4 2.534(6) .
C16 N2 1.497(8) .
C16 C15 1.512(9) .
C16 C17 1.519(9) .
C46 N5 1.348(9) .
C46 C45 1.347(10) .
N9 C68 1.334(10) .
N9 C72 1.333(9) .
N9 Cd3 2.310(5) 2_645
C44 C43 1.372(10) .
C44 C45 1.383(9) .
C44 C47 1.516(8) .
N5 C42 1.324(9) .
N5 Cd3 2.329(6) 1_655
C27 O12 1.234(8) .
C27 O11 1.266(8) .
C27 C23 1.522(8) .
N8 C65 1.311(10) .
N8 C66 1.351(10) .
N8 Cd1 2.387(5) 2_655
C23 C22 1.375(10) .
C23 C24 1.394(8) .
C71 C70 1.371(11) .
C71 C72 1.377(11) .
O4 C13 1.254(9) .
O8 C15 1.255(8) .
O8 Cd2 2.299(5) 2_655
C24 C25 1.409(9) .
O14 C28 1.274(10) .
C7 C8 1.391(10) .
C7 C12 1.433(9) .
C7 C6 1.495(9) .
N6 C53 1.349(9) .
N6 C52 1.340(9) .
O9 C15 1.255(8) .
C22 C21 1.365(10) .
C6 O3 1.262(9) .
C6 N1 1.321(10) .
C10 C11 1.381(10) .
C10 C9 1.400(9) .
O13 C28 1.240(11) .
O13 Cd3 2.271(5) 1_554
C8 C9 1.408(10) .
C11 C12 1.388(9) .
C11 C14 1.513(9) .
O5 C13 1.281(9) .
C25 C26 1.400(10) .
C25 C28 1.502(10) .
N10 C79 1.303(9) .
N10 C78 1.367(9) .
C50 C51 1.362(10) .
C50 C54 1.418(10) .
C50 C49 1.503(9) .
C9 C13 1.491(11) .
N1 C2 1.453(10) .
N1 C5 1.472(9) .
C54 C53 1.365(10) .
O2 C1 1.261(9) .
C79 C80 1.426(10) .
C51 C52 1.415(10) .
C75 C76 1.504(11) .
C75 C74 1.564(9) .
C58 C59 1.373(10) .
C58 C57 1.396(9) .
C49 C48 1.545(9) .
C56 C57 1.384(10) .
C56 C55 1.404(9) .
C59 N7 1.363(9) .
C74 C73 1.530(10) .
C55 N7 1.331(8) .
C26 C21 1.389(11) .
N3 C33 1.331(10) .
N3 C29 1.338(11) .
C60 C61 1.515(9) .
C60 C57 1.526(9) .
C3 C4 1.544(10) .
C3 C2 1.563(9) .
C62 C63 1.504(9) .
C62 C61 1.518(9) .
C41 C37 1.351(11) .
C41 C40 1.406(9) .
C48 C47 1.506(9) .
N4 C40 1.319(10) .
N4 C39 1.325(10) .
N4 Cd2 2.322(6) 2_646
C2 C1 1.525(9) .
C76 C77 1.362(13) .
C76 C80 1.395(11) .
C65 C64 1.383(11) .
C33 C32 1.383(11) .
C34 C31 1.500(11) .
C34 C35 1.550(13) .
C77 C78 1.370(11) .
C32 C31 1.359(12) .
C66 C67 1.362(11) .
C31 C30 1.360(13) .
C1 O1 1.280(8) .
C5 C4 1.542(12) .
C29 C30 1.361(13) .
C37 C38 1.401(13) .
C37 C36 1.517(10) .
C63 C67 1.399(10) .
C63 C64 1.413(10) .
C70 C69 1.407(12) .
C70 C73 1.510(9) .
C14 O6 1.250(9) .
C14 O7 1.264(9) .
C43 C42 1.405(10) .
C36 C35 1.552(12) .
C21 C20 1.493(11) .
N2 C20 1.320(10) .
N2 C19 1.476(10) .
C38 C39 1.389(11) .
O10A O10B 1.059(16) .
O10A C20 1.277(11) .
C17 C18 1.464(13) .
C19 C18 1.481(12) .
C68 C69 1.374(12) .
C20 O10B 1.457(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.469 0.500 586 176 ' '
2 0.078 0.130 0.904 13 0 ' '
3 0.442 0.833 0.029 156 44 ' '
4 0.558 0.333 0.971 156 44 ' '
5 0.360 0.939 0.216 7 1 ' '
6 0.640 0.439 0.784 7 1 ' '
7 0.922 0.630 0.096 13 0 ' '
