#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:27:52 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349927.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_4349927
loop_
_publ_author_name
'Gaur, Ruchi'
_publ_section_title
;
 Selective anionic dye adsorption, topology and luminescence study of
 structurally diverse cadmium(ii) coordination polymers
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              278
_journal_paper_doi               10.1039/C8QI01039K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C78 H100 Cd5 N16 O38'
_chemical_formula_weight         2431.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-01 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.827(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.474(3)
_cell_length_b                   23.533(3)
_cell_length_c                   18.769(2)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.41
_cell_volume                     9122.7(19)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54749
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         4.098
_exptl_absorpt_coefficient_mu    1.246
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       niddle
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         16120
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+36.9827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                14404
_reflns_number_total             16038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi01039k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        9123(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4349927
_shelx_shelxl_version_number     2017/1
_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+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Cd4 Cd 0.74024(3) 0.96237(3) 0.59752(4) 0.00993(15) Uani 1 1 d . .
Cd2 Cd 0.25290(3) 0.48003(3) 0.40374(4) 0.01068(16) Uani 1 1 d . .
Cd1 Cd 0.73552(3) 0.47029(3) 0.50616(4) 0.01142(16) Uani 1 1 d . .
Cd5 Cd 0.52255(3) 0.99779(3) 0.66057(4) 0.01104(16) Uani 1 1 d . .
Cd3 Cd 0.47054(3) 0.50783(3) 0.33725(4) 0.01567(18) Uani 1 1 d . .
O006 O 0.5990(3) 0.9980(3) 0.6302(5) 0.0159(15) Uani 1 1 d . .
N007 N 0.7397(4) 0.8663(3) 0.5795(5) 0.0115(18) Uani 1 1 d . .
O008 O 0.6235(3) 1.0133(3) 0.7987(4) 0.0121(14) Uani 1 1 d . .
O009 O 0.3698(3) 0.5236(3) 0.2011(4) 0.0170(15) Uani 1 1 d . .
O24 O 0.6774(3) 1.0264(3) 0.9421(4) 0.0134(15) Uani 1 1 d . .
O21 O 0.6395(3) 0.9485(3) 0.5711(4) 0.0166(14) Uani 1 1 d . .
O42 O 0.4089(3) 0.9955(3) 0.6005(4) 0.0165(16) Uani 1 1 d . .
O1 O 0.2207(3) 0.4752(3) 0.2640(4) 0.0194(15) Uani 1 1 d . .
H1A H 0.228373 0.441605 0.252718 0.029 Uiso 1 1 d R U
H1B H 0.244327 0.497423 0.256623 0.029 Uiso 1 1 d R U
O11 O 0.3141(3) 0.5316(3) 0.0586(4) 0.0134(15) Uani 1 1 d . .
N002 N 0.2510(4) 0.3822(3) 0.3932(5) 0.0146(18) Uani 1 1 d . .
O2 O 0.3560(3) 0.4749(3) 0.4367(5) 0.0228(17) Uani 1 1 d . .
O15 O 0.7931(3) 0.4795(3) 0.4459(4) 0.0147(15) Uani 1 1 d . .
H15A H 0.778385 0.508296 0.409228 0.022 Uiso 1 1 d R U
H15B H 0.786206 0.450334 0.412149 0.022 Uiso 1 1 d R U
O16 O 0.7058(3) 0.4588(3) 0.5986(4) 0.0152(14) Uani 1 1 d . .
H16A H 0.727623 0.481516 0.643343 0.023 Uiso 1 1 d R U
H16B H 0.716877 0.425221 0.622237 0.023 Uiso 1 1 d R U
O38 O 0.3421(3) 0.9697(3) 0.6356(5) 0.0168(15) Uani 1 1 d . .
O9 O 0.5261(3) 0.5657(3) 0.4774(5) 0.0227(16) Uani 1 1 d . .
O36 O 0.5387(3) 1.1032(3) 0.6802(4) 0.0176(16) Uani 1 1 d . .
O040 O 0.6505(3) 0.4785(3) 0.3640(4) 0.0203(16) Uani 1 1 d . .
O20 O 0.7820(3) 0.9409(3) 0.7435(4) 0.0190(15) Uani 1 1 d . .
H20A H 0.769696 0.907435 0.746245 0.029 Uiso 1 1 d R U
H20B H 0.765014 0.962814 0.761488 0.029 Uiso 1 1 d R U
O7 O 0.4593(4) 0.4132(3) 0.2873(5) 0.0244(17) Uani 1 1 d . .
N003 N 0.2357(4) 0.8716(3) 0.4866(5) 0.0149(19) Uani 1 1 d . .
O10 O 0.4538(3) 0.6137(3) 0.3141(5) 0.0222(17) Uani 1 1 d . .
O37 O 0.5261(3) 0.9040(3) 0.7065(5) 0.0218(16) Uani 1 1 d . .
O30 O 0.4687(3) 1.0540(3) 0.5184(4) 0.0179(16) Uani 1 1 d . .
O3 O 0.3934(3) 0.5135(3) 0.3660(5) 0.0213(16) Uani 1 1 d . .
N008 N 0.7487(5) 0.5382(4) 0.7305(6) 0.029(2) Uani 1 1 d . .
C00V C 0.6248(4) 1.0198(4) 0.8654(6) 0.011(2) Uani 1 1 d . .
O00W O 0.5817(3) 0.4997(3) 0.3974(5) 0.0203(17) Uani 1 1 d . .
N20 N 0.5045(4) 1.0258(3) 0.7689(5) 0.0113(17) Uani 1 1 d . .
N16 N 0.4859(4) 0.9338(3) 0.5394(6) 0.0143(18) Uani 1 1 d . .
C1 C 0.7916(5) 0.8357(4) 0.6358(7) 0.017(2) Uani 1 1 d . .
H1 H 0.827961 0.854565 0.681852 0.020 Uiso 1 1 calc R U
N010 N 0.7404(4) 1.0569(3) 0.6166(5) 0.0141(18) Uani 1 1 d . .
N011 N 0.5028(4) 0.4438(4) 0.4562(6) 0.023(2) Uani 1 1 d . .
C23 C 0.4289(5) 0.5235(5) 0.1388(7) 0.019(2) Uani 1 1 d . .
H23A H 0.432011 0.486345 0.119213 0.022 Uiso 1 1 calc R U
H23B H 0.426231 0.551532 0.098967 0.022 Uiso 1 1 calc R U
N013 N 0.7367(4) 0.5684(3) 0.5298(5) 0.0145(18) Uani 1 1 d . .
O6 O 0.5104(5) 0.3306(4) 0.3330(6) 0.055(3) Uani 1 1 d . .
C015 C 0.3027(5) 0.3511(4) 0.4517(7) 0.020(2) Uani 1 1 d . .
H015 H 0.338295 0.368972 0.500470 0.024 Uiso 1 1 calc R U
N016 N 0.2480(4) 0.5769(3) 0.4185(5) 0.0149(19) Uani 1 1 d . .
N017 N 0.4885(4) 0.5340(3) 0.2284(6) 0.0193(19) Uani 1 1 d . .
O33 O 0.5402(4) 0.1238(4) 0.3689(5) 0.038(2) Uani 1 1 d G .
H33A H 0.533154 0.118939 0.319103 0.057 Uiso 1 1 d G U
H33B H 0.511439 0.106599 0.370109 0.057 Uiso 1 1 d G U
C019 C 0.2955(5) 0.7890(4) 0.5012(7) 0.019(2) Uani 1 1 d . .
H019 H 0.335071 0.773330 0.519556 0.023 Uiso 1 1 calc R U
C16 C 0.3942(5) 0.4766(4) 0.4150(7) 0.020(2) Uani 1 1 d . .
C43 C 0.5989(5) 0.9574(4) 0.5855(6) 0.015(2) Uani 1 1 d . .
C01C C 0.3681(5) 0.5260(4) 0.1338(7) 0.015(2) Uani 1 1 d . .
N09 N 0.7644(5) 0.8348(4) 0.7811(6) 0.024(2) Uani 1 1 d . .
C45 C 0.4400(5) 0.9625(4) 0.4538(7) 0.020(2) Uani 1 1 d . .
C42 C 0.5447(5) 0.9138(4) 0.5491(7) 0.019(2) Uani 1 1 d . .
H42A H 0.532616 0.901456 0.491996 0.023 Uiso 1 1 calc R U
H42B H 0.561380 0.880944 0.587531 0.023 Uiso 1 1 calc R U
C12 C 0.2999(5) 0.6056(4) 0.4849(7) 0.019(2) Uani 1 1 d . .
H12 H 0.338205 0.585551 0.521956 0.022 Uiso 1 1 calc R U
C2 C 0.7951(5) 0.7773(4) 0.6303(7) 0.017(2) Uani 1 1 d . .
H2 H 0.832999 0.757489 0.670585 0.020 Uiso 1 1 calc R U
C3 C 0.7883(5) 0.6001(4) 0.5524(6) 0.015(2) Uani 1 1 d . .
H3 H 0.823395 0.582020 0.559181 0.018 Uiso 1 1 calc R U
C38 C 0.7359(6) 1.2362(4) 0.6537(7) 0.028(3) Uani 1 1 d . .
C10 C 0.1996(5) 0.3547(4) 0.3253(7) 0.016(2) Uani 1 1 d . .
H10 H 0.163077 0.375698 0.284033 0.019 Uiso 1 1 calc R U
C35 C 0.6866(5) 0.8385(4) 0.5153(7) 0.021(2) Uani 1 1 d . .
H35 H 0.649182 0.859264 0.476628 0.025 Uiso 1 1 calc R U
C01M C 0.3956(5) 0.9861(4) 0.6545(7) 0.014(2) Uani 1 1 d . .
N01 N 0.2599(4) 0.0834(3) 0.3580(5) 0.0203(19) Uani 1 1 d . .
C01O C 0.4444(5) 0.4295(4) 0.4492(7) 0.021(2) Uani 1 1 d . .
H01A H 0.456789 0.418128 0.506821 0.025 Uiso 1 1 calc R U
H01B H 0.424325 0.396867 0.410622 0.025 Uiso 1 1 calc R U
C8 C 0.2527(5) 0.2651(4) 0.3736(6) 0.0151(15) Uani 1 1 d . .
O26 O 0.5328(4) 0.7903(4) 0.3862(7) 0.060(3) Uani 1 1 d . .
C15 C 0.2905(5) 0.8459(4) 0.5127(7) 0.018(2) Uani 1 1 d . .
H15 H 0.327969 0.867744 0.540473 0.022 Uiso 1 1 calc R U
O19 O 0.4736(6) 0.8214(4) 0.6590(7) 0.060(3) Uani 1 1 d . .
C66 C 0.5959(5) 0.4921(4) 0.3441(7) 0.016(2) Uani 1 1 d . .
C36 C 0.7925(5) 1.0845(4) 0.6825(6) 0.017(2) Uani 1 1 d . .
H36 H 0.830401 1.064039 0.720241 0.021 Uiso 1 1 calc R U
C59 C 0.7113(6) 0.6218(5) 0.7608(7) 0.028(3) Uani 1 1 d . .
H59 H 0.681073 0.638537 0.766814 0.033 Uiso 1 1 calc R U
C32 C 0.7398(4) 0.7492(4) 0.5623(6) 0.014(2) Uani 1 1 d . .
C64 C 0.5434(5) 0.5004(4) 0.2464(7) 0.015(2) Uani 1 1 d . .
H64A H 0.562103 0.519205 0.220103 0.018 Uiso 1 1 calc R U
H64B H 0.527840 0.463505 0.218792 0.018 Uiso 1 1 calc R U
C9 C 0.3049(5) 0.2926(4) 0.4416(6) 0.017(2) Uani 1 1 d . .
H9 H 0.342385 0.272470 0.481923 0.021 Uiso 1 1 calc R U
O47 O 0.4658(8) 0.6237(5) 0.6383(9) 0.082(4) Uani 1 1 d G .
H47A H 0.456619 0.621887 0.675101 0.123 Uiso 1 1 d G U
H47B H 0.451900 0.654916 0.610294 0.123 Uiso 1 1 d G U
C020 C 0.1820(5) 0.7821(4) 0.4339(7) 0.019(2) Uani 1 1 d . .
H020 H 0.143752 0.761439 0.405866 0.023 Uiso 1 1 calc R U
O35 O 0.5357(7) 0.2316(5) 0.4326(7) 0.078(4) Uani 1 1 d G .
H35A H 0.557943 0.239057 0.487175 0.118 Uiso 1 1 d G U
H35B H 0.495853 0.230001 0.411904 0.118 Uiso 1 1 d G U
C022 C 0.2997(5) 0.6628(4) 0.5012(7) 0.020(2) Uani 1 1 d . .
H022 H 0.337133 0.680349 0.547410 0.024 Uiso 1 1 calc R U
C023 C 0.2407(5) 0.7556(4) 0.4620(6) 0.016(2) Uani 1 1 d . .
C024 C 0.1987(5) 0.2972(4) 0.3142(6) 0.016(2) Uani 1 1 d . .
H024 H 0.161917 0.279669 0.266704 0.019 Uiso 1 1 calc R U
C025 C 0.5006(5) 1.1074(4) 0.5316(7) 0.022(2) Uani 1 1 d . .
H02A H 0.476642 1.129919 0.478265 0.026 Uiso 1 1 calc R U
H02B H 0.543996 1.101196 0.547790 0.026 Uiso 1 1 calc R U
C026 C 0.1827(5) 0.8399(4) 0.4490(7) 0.022(2) Uani 1 1 d . .
H026 H 0.144146 0.857273 0.432086 0.026 Uiso 1 1 calc R U
C027 C 0.6778(6) 1.2622(4) 0.6302(7) 0.030(3) Uani 1 1 d . .
H027 H 0.641171 1.240607 0.611039 0.036 Uiso 1 1 calc R U
C028 C 0.6827(5) 1.1449(4) 0.5740(7) 0.020(2) Uani 1 1 d . .
H028 H 0.644298 1.164446 0.535105 0.024 Uiso 1 1 calc R U
C029 C 0.2055(5) 0.1104(4) 0.3303(6) 0.020(2) Uani 1 1 d . .
H029 H 0.168473 0.088614 0.308161 0.024 Uiso 1 1 calc R U
C5 C 0.2531(5) 0.2029(4) 0.3636(6) 0.0151(15) Uani 1 1 d . .
O27 O 0.4535(6) 0.8179(5) 0.3858(8) 0.068(3) Uani 1 1 d . .
C63 C 0.4556(5) 0.8857(4) 0.5521(8) 0.023(3) Uani 1 1 d . .
H63A H 0.455756 0.853024 0.520663 0.028 Uiso 1 1 calc R U
H63B H 0.410836 0.895116 0.526637 0.028 Uiso 1 1 calc R U
C20 C 0.4945(7) 0.6181(5) 0.4639(9) 0.031(3) Uani 1 1 d . .
H20C H 0.518042 0.640714 0.517201 0.038 Uiso 1 1 calc R U
H20D H 0.450912 0.611876 0.446995 0.038 Uiso 1 1 calc R U
C6 C 0.1998(5) 0.1691(4) 0.3318(6) 0.019(2) Uani 1 1 d . .
H6 H 0.160102 0.185408 0.311419 0.023 Uiso 1 1 calc R U
C37 C 0.7925(5) 1.1424(4) 0.6968(7) 0.023(2) Uani 1 1 d . .
H37 H 0.829912 1.160102 0.742937 0.027 Uiso 1 1 calc R U
C02G C 0.5620(5) 1.0166(4) 0.8585(6) 0.014(2) Uani 1 1 d . .
H02C H 0.559062 0.979571 0.878555 0.017 Uiso 1 1 calc R U
H02D H 0.563220 1.045005 0.896843 0.017 Uiso 1 1 calc R U
C17 C 0.5305(5) 0.3945(5) 0.4427(7) 0.026(3) Uani 1 1 d . .
H17A H 0.528539 0.362298 0.473340 0.031 Uiso 1 1 calc R U
H17B H 0.575755 0.402014 0.468629 0.031 Uiso 1 1 calc R U
C31 C 0.7397(5) 0.6870(4) 0.5538(6) 0.015(2) Uani 1 1 d . .
C62 C 0.5032(6) 1.1367(5) 0.6031(7) 0.026(3) Uani 1 1 d . .
H62A H 0.523893 1.173449 0.613998 0.031 Uiso 1 1 calc R U
H62B H 0.459681 1.142769 0.586268 0.031 Uiso 1 1 calc R U
C51 C 0.7624(6) 0.7159(4) 0.7792(7) 0.023(2) Uani 1 1 d . .
C34 C 0.6868(5) 1.0871(4) 0.5644(6) 0.017(2) Uani 1 1 d . .
H34 H 0.649962 1.068396 0.519032 0.020 Uiso 1 1 calc R U
C33 C 0.6853(4) 0.7811(4) 0.5044(7) 0.019(2) Uani 1 1 d . .
H33 H 0.647790 0.763515 0.458220 0.022 Uiso 1 1 calc R U
C61 C 0.4639(5) 1.0206(5) 0.4517(7) 0.022(2) Uani 1 1 d . .
H61A H 0.505860 1.017623 0.462144 0.027 Uiso 1 1 calc R U
H61B H 0.433904 1.038037 0.394614 0.027 Uiso 1 1 calc R U
C02O C 0.4875(5) 1.0875(4) 0.7536(7) 0.018(2) Uani 1 1 d . .
H02E H 0.485073 1.101706 0.800125 0.022 Uiso 1 1 calc R U
H02F H 0.445115 1.091941 0.698430 0.022 Uiso 1 1 calc R U
C46 C 0.5358(5) 1.1223(4) 0.7509(7) 0.020(2) Uani 1 1 d . .
H46A H 0.523287 1.162047 0.742326 0.025 Uiso 1 1 calc R U
H46B H 0.578177 1.118816 0.806417 0.025 Uiso 1 1 calc R U
C30 C 0.6856(4) 0.6544(4) 0.5295(6) 0.017(2) Uani 1 1 d . .
H30 H 0.649263 0.671741 0.520067 0.021 Uiso 1 1 calc R U
C13 C 0.1889(5) 0.6638(4) 0.3802(6) 0.014(2) Uani 1 1 d . .
H13 H 0.149503 0.682481 0.343728 0.017 Uiso 1 1 calc R U
C57 C 0.7966(6) 0.5693(5) 0.7407(7) 0.030(3) Uani 1 1 d . .
H57 H 0.825862 0.551738 0.733311 0.036 Uiso 1 1 calc R U
C52 C 0.8185(6) 0.7458(4) 0.8378(7) 0.027(3) Uani 1 1 d . .
H52 H 0.856913 0.726569 0.877740 0.033 Uiso 1 1 calc R U
C14 C 0.2435(5) 0.6934(4) 0.4481(7) 0.015(2) Uani 1 1 d . .
C50 C 0.7062(6) 0.7484(5) 0.7215(8) 0.030(3) Uani 1 1 d . .
H50 H 0.666711 0.730916 0.681020 0.036 Uiso 1 1 calc R U
C19 C 0.5321(5) 0.5318(5) 0.5442(7) 0.028(3) Uani 1 1 d . .
H19A H 0.491056 0.531143 0.536863 0.034 Uiso 1 1 calc R U
H19B H 0.564327 0.548235 0.601254 0.034 Uiso 1 1 calc R U
C02 C 0.3118(5) 0.1164(4) 0.3878(7) 0.022(2) Uani 1 1 d . .
H02 H 0.350468 0.098586 0.406350 0.026 Uiso 1 1 calc R U
C18 C 0.4969(5) 0.3788(5) 0.3472(8) 0.028(3) Uani 1 1 d . .
C11 C 0.1942(5) 0.6070(4) 0.3680(7) 0.016(2) Uani 1 1 d . .
H11 H 0.157689 0.588531 0.321493 0.020 Uiso 1 1 calc R U
C030 C 0.7114(6) 0.8077(5) 0.7267(8) 0.030(3) Uani 1 1 d . .
H030 H 0.674203 0.828831 0.688431 0.036 Uiso 1 1 calc R U
C031 C 0.4493(5) 0.9932(4) 0.7513(7) 0.017(2) Uani 1 1 d . .
H03A H 0.431981 1.012035 0.779345 0.020 Uiso 1 1 calc R U
H03B H 0.464296 0.955910 0.777704 0.020 Uiso 1 1 calc R U
C032 C 0.4890(6) 0.8695(5) 0.6478(8) 0.032(3) Uani 1 1 d . .
C033 C 0.7595(5) 0.6542(4) 0.7693(6) 0.027(3) Uani 1 1 d . .
N034 N 0.7297(7) 1.3524(4) 0.6638(7) 0.045(3) Uani 1 1 d . .
C035 C 0.4591(5) 0.6304(4) 0.2448(8) 0.025(3) Uani 1 1 d . .
H03C H 0.472619 0.669841 0.252752 0.030 Uiso 1 1 calc R U
H03D H 0.417186 0.627105 0.188551 0.030 Uiso 1 1 calc R U
C036 C 0.7368(5) 1.1732(4) 0.6423(7) 0.024(2) Uani 1 1 d . .
C037 C 0.5511(5) 0.4731(5) 0.5407(7) 0.023(2) Uani 1 1 d . .
H03E H 0.556723 0.451393 0.588660 0.028 Uiso 1 1 calc R U
H03F H 0.592474 0.474088 0.549130 0.028 Uiso 1 1 calc R U
C038 C 0.8171(6) 0.8042(5) 0.8367(7) 0.030(3) Uani 1 1 d . .
H038 H 0.855339 0.823485 0.877232 0.036 Uiso 1 1 calc R U
C039 C 0.3118(5) 0.1746(4) 0.3929(6) 0.016(2) Uani 1 1 d . .
H039 H 0.349559 0.195224 0.415092 0.020 Uiso 1 1 calc R U
C27 C 0.6866(5) 0.5963(4) 0.5195(6) 0.019(2) Uani 1 1 d . .
H27 H 0.650598 0.575320 0.505021 0.022 Uiso 1 1 calc R U
C29 C 0.7919(5) 0.6582(4) 0.5661(6) 0.014(2) Uani 1 1 d . .
H29 H 0.829339 0.677922 0.583494 0.017 Uiso 1 1 calc R U
C58 C 0.7078(6) 0.5643(5) 0.7431(7) 0.032(3) Uani 1 1 d . .
H58 H 0.675845 0.542746 0.739862 0.038 Uiso 1 1 calc R U
O46 O 0.4581(5) 0.2856(7) 0.6060(8) 0.103(5) Uani 1 1 d . .
C21 C 0.4926(6) 0.6477(5) 0.3921(8) 0.030(3) Uani 1 1 d . .
H21A H 0.473730 0.685226 0.382371 0.036 Uiso 1 1 calc R U
H21B H 0.536012 0.651800 0.407710 0.036 Uiso 1 1 calc R U
C56 C 0.8047(5) 0.6269(5) 0.7619(7) 0.027(3) Uani 1 1 d . .
H56 H 0.839686 0.646826 0.770918 0.033 Uiso 1 1 calc R U
C40 C 0.7827(7) 1.3268(5) 0.6855(8) 0.039(3) Uani 1 1 d . .
H40 H 0.818625 1.348951 0.703263 0.047 Uiso 1 1 calc R U
C41 C 0.6771(7) 1.3206(5) 0.6365(7) 0.036(3) Uani 1 1 d . .
H41 H 0.639304 1.338422 0.621539 0.043 Uiso 1 1 calc R U
C24 C 0.5071(5) 0.5939(5) 0.2447(8) 0.025(3) Uani 1 1 d . .
H24A H 0.511685 0.607524 0.199798 0.031 Uiso 1 1 calc R U
H24B H 0.548896 0.597506 0.301049 0.031 Uiso 1 1 calc R U
O41 O 0.4542(6) 0.2584(6) 0.4879(14) 0.134(5) Uani 1 1 d . .
N31 N 0.4854(8) 0.2849(7) 0.5714(10) 0.073(3) Uani 1 1 d . .
C39 C 0.7882(6) 1.2683(5) 0.6834(8) 0.032(3) Uani 1 1 d . .
H39 H 0.827550 1.251738 0.702338 0.038 Uiso 1 1 calc R U
O48 O 0.4536(7) 0.7300(5) 0.5486(7) 0.088(4) Uani 1 1 d G .
H48A H 0.471594 0.739052 0.602019 0.133 Uiso 1 1 d G U
H48B H 0.479207 0.736800 0.534641 0.133 Uiso 1 1 d G U
O49 O 0.5682(14) 0.6683(16) 0.7127(16) 0.40(3) Uani 1 1 d G .
H49A H 0.592100 0.697289 0.725247 0.601 Uiso 1 1 d G U
H49B H 0.555551 0.655708 0.662534 0.601 Uiso 1 1 d G U
N18 N 0.4737(7) 0.7988(6) 0.3463(10) 0.073(3) Uani 1 1 d D .
O45 O 0.5391(7) 0.3043(8) 0.6066(10) 0.129(6) Uani 1 1 d . .
O31 O 0.5619(7) 0.7283(4) 0.2699(19) 0.240(15) Uani 1 1 d G .
H31A H 0.543818 0.745414 0.290074 0.360 Uiso 1 1 d G U
H31B H 0.534495 0.723037 0.214997 0.360 Uiso 1 1 d G U
O32 O 0.4209(6) 0.2633(4) 0.2014(9) 0.103(5) Uani 1 1 d G .
H32A H 0.460035 0.258653 0.245270 0.154 Uiso 1 1 d G U
H32B H 0.418943 0.264670 0.154587 0.154 Uiso 1 1 d G U
O28 O 0.4367(6) 0.7842(5) 0.2543(12) 0.134(5) Uani 1 1 d D .
O55 O 0.5533(7) 0.7572(6) 0.5291(15) 0.164(9) Uani 1 1 d G .
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
N010 Cd4 N007 179.2(3) . .
N010 Cd4 O21 94.1(3) . .
N007 Cd4 O21 85.4(3) . .
N010 Cd4 O20 94.0(3) . .
N007 Cd4 O20 85.3(2) . .
O21 Cd4 O20 84.7(2) . .
N010 Cd4 O24 91.3(2) . 2_574
N007 Cd4 O24 89.3(2) . 2_574
O21 Cd4 O24 83.6(2) . 2_574
O20 Cd4 O24 167.5(2) . 2_574
N010 Cd4 O11 93.5(2) . 4_565
N007 Cd4 O11 87.2(2) . 4_565
O21 Cd4 O11 155.3(2) . 4_565
O20 Cd4 O11 118.1(2) . 4_565
O24 Cd4 O11 72.8(2) 2_574 4_565
O1 Cd2 N002 82.8(3) . .
O1 Cd2 N016 100.5(3) . .
N002 Cd2 N016 174.3(3) . .
O1 Cd2 O2 83.8(2) . .
N002 Cd2 O2 86.3(3) . .
N016 Cd2 O2 98.7(3) . .
O1 Cd2 O11 162.1(2) . 2_565
N002 Cd2 O11 87.5(3) . 2_565
N016 Cd2 O11 90.5(2) . 2_565
O2 Cd2 O11 80.7(2) . 2_565
O1 Cd2 O24 122.2(2) . 4_464
N002 Cd2 O24 89.0(3) . 4_464
N016 Cd2 O24 85.2(2) . 4_464
O2 Cd2 O24 152.7(2) . 4_464
O11 Cd2 O24 72.3(2) 2_565 4_464
O040 Cd1 O16 113.2(2) . .
O040 Cd1 O15 81.9(2) . .
O16 Cd1 O15 164.9(2) . .
O040 Cd1 N013 92.1(3) . .
O16 Cd1 N013 86.9(2) . .
O15 Cd1 N013 93.3(3) . .
O040 Cd1 N003 89.3(3) . 3_545
O16 Cd1 N003 91.9(3) . 3_545
O15 Cd1 N003 87.5(3) . 3_545
N013 Cd1 N003 178.4(3) . 3_545
O040 Cd1 O38 161.7(3) . 3_545
O16 Cd1 O38 84.9(2) . 3_545
O15 Cd1 O38 80.1(2) . 3_545
N013 Cd1 O38 86.0(2) . 3_545
N003 Cd1 O38 92.8(3) 3_545 3_545
O006 Cd5 O37 103.6(2) . .
O006 Cd5 O008 75.0(2) . .
O37 Cd5 O008 87.7(2) . .
O006 Cd5 N16 71.8(3) . .
O37 Cd5 N16 70.8(3) . .
O008 Cd5 N16 134.2(3) . .
O006 Cd5 O42 146.3(2) . .
O37 Cd5 O42 85.9(2) . .
O008 Cd5 O42 138.4(2) . .
N16 Cd5 O42 81.3(3) . .
O006 Cd5 N20 143.3(2) . .
O37 Cd5 N20 86.2(2) . .
O008 Cd5 N20 70.1(2) . .
N16 Cd5 N20 143.3(3) . .
O42 Cd5 N20 68.5(2) . .
O006 Cd5 O36 86.8(2) . .
O37 Cd5 O36 155.1(2) . .
O008 Cd5 O36 73.0(2) . .
N16 Cd5 O36 134.1(2) . .
O42 Cd5 O36 98.0(2) . .
N20 Cd5 O36 72.7(2) . .
O006 Cd5 O30 75.9(2) . .
O37 Cd5 O30 139.0(2) . .
O008 Cd5 O30 129.7(2) . .
N16 Cd5 O30 70.3(2) . .
O42 Cd5 O30 76.1(2) . .
N20 Cd5 O30 119.2(2) . .
O36 Cd5 O30 65.2(2) . .
O3 Cd3 O009 73.2(2) . .
O3 Cd3 O00W 146.3(3) . .
O009 Cd3 O00W 140.3(2) . .
O3 Cd3 O7 102.9(2) . .
O009 Cd3 O7 85.2(2) . .
O00W Cd3 O7 87.0(2) . .
O3 Cd3 N011 72.4(3) . .
O009 Cd3 N011 131.9(3) . .
O00W Cd3 N011 81.0(3) . .
O7 Cd3 N011 71.0(3) . .
O3 Cd3 N017 141.6(3) . .
O009 Cd3 N017 70.7(3) . .
O00W Cd3 N017 70.0(3) . .
O7 Cd3 N017 86.8(3) . .
N011 Cd3 N017 144.3(3) . .
O3 Cd3 O10 84.4(2) . .
O009 Cd3 O10 72.0(2) . .
O00W Cd3 O10 101.4(2) . .
O7 Cd3 O10 153.1(2) . .
N011 Cd3 O10 135.3(3) . .
N017 Cd3 O10 72.5(3) . .
O3 Cd3 O9 76.3(2) . .
O009 Cd3 O9 129.2(2) . .
O00W Cd3 O9 76.3(2) . .
O7 Cd3 O9 141.4(2) . .
N011 Cd3 O9 72.1(3) . .
N017 Cd3 O9 118.2(3) . .
O10 Cd3 O9 65.4(2) . .
C43 O006 Cd5 118.7(6) . .
C1 N007 C35 117.5(9) . .
C1 N007 Cd4 120.3(6) . .
C35 N007 Cd4 122.1(7) . .
C00V O008 Cd5 119.4(6) . .
C01C O009 Cd3 118.5(6) . .
C00V O24 Cd4 154.5(6) . 2_575
C00V O24 Cd2 98.6(6) . 4_565
Cd4 O24 Cd2 106.9(3) 2_575 4_565
C43 O21 Cd4 153.0(6) . .
C01M O42 Cd5 116.1(6) . .
Cd2 O1 H1A 110.5 . .
Cd2 O1 H1B 110.0 . .
H1A O1 H1B 103.5 . .
C01C O11 Cd2 148.4(6) . 2_564
C01C O11 Cd4 101.5(6) . 4_464
Cd2 O11 Cd4 108.1(3) 2_564 4_464
C015 N002 C10 117.5(8) . .
C015 N002 Cd2 121.0(7) . .
C10 N002 Cd2 121.4(7) . .
C16 O2 Cd2 151.8(7) . .
Cd1 O15 H15A 110.5 . .
Cd1 O15 H15B 111.1 . .
H15A O15 H15B 103.0 . .
Cd1 O16 H16A 110.6 . .
Cd1 O16 H16B 110.1 . .
H16A O16 H16B 103.5 . .
C01M O38 Cd1 134.2(7) . 3_455
C20 O9 C19 113.9(8) . .
C20 O9 Cd3 111.7(6) . .
C19 O9 Cd3 108.7(6) . .
C62 O36 C46 114.8(7) . .
C62 O36 Cd5 116.8(6) . .
C46 O36 Cd5 110.6(5) . .
C66 O040 Cd1 120.3(6) . .
Cd4 O20 H20A 109.6 . .
Cd4 O20 H20B 109.9 . .
H20A O20 H20B 104.0 . .
C18 O7 Cd3 113.7(7) . .
C15 N003 C026 117.6(8) . .
C15 N003 Cd1 119.5(6) . 3_455
C026 N003 Cd1 122.9(6) . 3_455
C21 O10 C035 113.3(8) . .
C21 O10 Cd3 115.3(6) . .
C035 O10 Cd3 109.2(5) . .
C032 O37 Cd5 116.2(7) . .
C61 O30 C025 112.6(7) . .
C61 O30 Cd5 110.6(6) . .
C025 O30 Cd5 111.7(5) . .
C16 O3 Cd3 118.4(6) . .
C57 N008 C58 117.6(9) . .
O008 C00V O24 122.8(8) . .
O008 C00V C02G 119.9(8) . .
O24 C00V C02G 117.2(9) . .
C66 O00W Cd3 116.9(6) . .
C031 N20 C02G 111.5(7) . .
C031 N20 C02O 109.6(7) . .
C02G N20 C02O 110.3(8) . .
C031 N20 Cd5 107.3(6) . .
C02G N20 Cd5 111.7(5) . .
C02O N20 Cd5 106.2(5) . .
C63 N16 C42 109.1(8) . .
C63 N16 C45 111.8(8) . .
C42 N16 C45 112.3(8) . .
C63 N16 Cd5 106.2(6) . .
C42 N16 Cd5 106.1(6) . .
C45 N16 Cd5 111.1(6) . .
N007 C1 C2 124.0(9) . .
N007 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C34 N010 C36 117.2(8) . .
C34 N010 Cd4 120.3(7) . .
C36 N010 Cd4 122.3(6) . .
C01O N011 C17 111.9(8) . .
C01O N011 C037 111.5(8) . .
C17 N011 C037 111.8(8) . .
C01O N011 Cd3 106.6(6) . .
C17 N011 Cd3 106.0(6) . .
C037 N011 Cd3 108.6(6) . .
N017 C23 C01C 113.6(8) . .
N017 C23 H23A 108.8 . .
C01C C23 H23A 108.8 . .
N017 C23 H23B 108.8 . .
C01C C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C3 N013 C27 116.4(8) . .
C3 N013 Cd1 120.5(6) . .
C27 N013 Cd1 123.1(6) . .
N002 C015 C9 121.8(9) . .
N002 C015 H015 119.1 . .
C9 C015 H015 119.1 . .
C11 N016 C12 115.9(8) . .
C11 N016 Cd2 123.2(7) . .
C12 N016 Cd2 120.7(6) . .
C24 N017 C64 108.9(8) . .
C24 N017 C23 112.9(8) . .
C64 N017 C23 112.2(8) . .
C24 N017 Cd3 105.5(6) . .
C64 N017 Cd3 107.2(6) . .
C23 N017 Cd3 109.8(6) . .
H33A O33 H33B 109.5 . .
C15 C019 C023 118.8(9) . .
C15 C019 H019 120.6 . .
C023 C019 H019 120.6 . .
O3 C16 O2 125.1(10) . .
O3 C16 C01O 117.5(9) . .
O2 C16 C01O 117.3(9) . .
O21 C43 O006 126.5(9) . .
O21 C43 C42 116.4(8) . .
O006 C43 C42 117.1(8) . .
O009 C01C O11 120.3(9) . .
O009 C01C C23 121.1(10) . .
O11 C01C C23 118.6(9) . .
C030 N09 C038 117.5(9) . .
N16 C45 C61 111.6(8) . .
N16 C42 C43 115.4(8) . .
N16 C42 H42A 108.4 . .
C43 C42 H42A 108.4 . .
N16 C42 H42B 108.4 . .
C43 C42 H42B 108.4 . .
H42A C42 H42B 107.5 . .
N016 C12 C022 124.2(9) . .
N016 C12 H12 117.9 . .
C022 C12 H12 117.9 . .
C1 C2 C32 117.6(9) . .
C1 C2 H2 121.2 . .
C32 C2 H2 121.2 . .
N013 C3 C29 123.6(9) . .
N013 C3 H3 118.2 . .
C29 C3 H3 118.2 . .
C39 C38 C027 119.5(10) . .
C39 C38 C036 121.5(11) . .
C027 C38 C036 118.9(10) . .
N002 C10 C024 122.7(9) . .
N002 C10 H10 118.6 . .
C024 C10 H10 118.6 . .
N007 C35 C33 122.8(10) . .
N007 C35 H35 118.6 . .
C33 C35 H35 118.6 . .
O38 C01M O42 125.8(10) . .
O38 C01M C031 116.4(9) . .
O42 C01M C031 117.7(9) . .
C029 N01 C02 115.9(8) . .
N011 C01O C16 115.6(8) . .
N011 C01O H01A 108.4 . .
C16 C01O H01A 108.4 . .
N011 C01O H01B 108.4 . .
C16 C01O H01B 108.4 . .
H01A C01O H01B 107.5 . .
C9 C8 C024 117.6(9) . .
C9 C8 C5 121.3(9) . .
C024 C8 C5 121.1(9) . .
N003 C15 C019 124.2(9) . .
N003 C15 H15 117.9 . .
C019 C15 H15 117.9 . .
O040 C66 O00W 125.8(9) . .
O040 C66 C64 115.5(9) . .
O00W C66 C64 118.7(9) . .
N010 C36 C37 122.9(9) . .
N010 C36 H36 118.6 . .
C37 C36 H36 118.6 . .
C033 C59 C58 120.0(11) . .
C033 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C33 C32 C2 118.3(9) . .
C33 C32 C31 121.2(8) . .
C2 C32 C31 120.5(8) . .
N017 C64 C66 113.2(8) . .
N017 C64 H64A 108.9 . .
C66 C64 H64A 108.9 . .
N017 C64 H64B 108.9 . .
C66 C64 H64B 108.9 . .
H64A C64 H64B 107.8 . .
C8 C9 C015 120.4(9) . .
C8 C9 H9 119.8 . .
C015 C9 H9 119.8 . .
H47A O47 H47B 109.5 . .
C026 C020 C023 118.4(9) . .
C026 C020 H020 120.8 . .
C023 C020 H020 120.8 . .
H35A O35 H35B 109.5 . .
C14 C022 C12 119.2(10) . .
C14 C022 H022 120.4 . .
C12 C022 H022 120.4 . .
C019 C023 C020 117.8(9) . .
C019 C023 C14 121.0(9) . .
C020 C023 C14 121.2(8) . .
C10 C024 C8 119.9(9) . .
C10 C024 H024 120.1 . .
C8 C024 H024 120.1 . .
O30 C025 C62 106.6(8) . .
O30 C025 H02A 110.4 . .
C62 C025 H02A 110.4 . .
O30 C025 H02B 110.4 . .
C62 C025 H02B 110.4 . .
H02A C025 H02B 108.6 . .
N003 C026 C020 123.1(9) . .
N003 C026 H026 118.5 . .
C020 C026 H026 118.5 . .
C41 C027 C38 117.9(12) . .
C41 C027 H027 121.0 . .
C38 C027 H027 121.0 . .
C34 C028 C036 118.8(9) . .
C34 C028 H028 120.6 . .
C036 C028 H028 120.6 . .
N01 C029 C6 124.4(9) . .
N01 C029 H029 117.8 . .
C6 C029 H029 117.8 . .
C6 C5 C039 116.5(9) . .
C6 C5 C8 123.5(9) . .
C039 C5 C8 119.9(9) . .
N16 C63 C032 113.7(9) . .
N16 C63 H63A 108.8 . .
C032 C63 H63A 108.8 . .
N16 C63 H63B 108.8 . .
C032 C63 H63B 108.8 . .
H63A C63 H63B 107.7 . .
O9 C20 C21 106.4(9) . .
O9 C20 H20C 110.4 . .
C21 C20 H20C 110.4 . .
O9 C20 H20D 110.4 . .
C21 C20 H20D 110.4 . .
H20C C20 H20D 108.6 . .
C5 C6 C029 119.8(9) . .
C5 C6 H6 120.1 . .
C029 C6 H6 120.1 . .
C036 C37 C36 119.4(10) . .
C036 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
N20 C02G C00V 112.7(8) . .
N20 C02G H02C 109.1 . .
C00V C02G H02C 109.1 . .
N20 C02G H02D 109.1 . .
C00V C02G H02D 109.1 . .
H02C C02G H02D 107.8 . .
N011 C17 C18 113.9(9) . .
N011 C17 H17A 108.8 . .
C18 C17 H17A 108.8 . .
N011 C17 H17B 108.8 . .
C18 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C29 C31 C30 116.9(9) . .
C29 C31 C32 121.7(8) . .
C30 C31 C32 121.3(9) . .
O36 C62 C025 109.3(8) . .
O36 C62 H62A 109.8 . .
C025 C62 H62A 109.8 . .
O36 C62 H62B 109.8 . .
C025 C62 H62B 109.8 . .
H62A C62 H62B 108.3 . .
C52 C51 C50 116.5(9) . .
C52 C51 C033 124.0(10) . .
C50 C51 C033 119.3(10) . .
N010 C34 C028 123.6(9) . .
N010 C34 H34 118.2 . .
C028 C34 H34 118.2 . .
C35 C33 C32 119.7(9) . .
C35 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
O30 C61 C45 107.8(8) . .
O30 C61 H61A 110.1 . .
C45 C61 H61A 110.1 . .
O30 C61 H61B 110.1 . .
C45 C61 H61B 110.1 . .
H61A C61 H61B 108.5 . .
N20 C02O C46 112.7(8) . .
N20 C02O H02E 109.1 . .
C46 C02O H02E 109.1 . .
N20 C02O H02F 109.1 . .
C46 C02O H02F 109.1 . .
H02E C02O H02F 107.8 . .
O36 C46 C02O 110.1(8) . .
O36 C46 H46A 109.6 . .
C02O C46 H46A 109.6 . .
O36 C46 H46B 109.6 . .
C02O C46 H46B 109.6 . .
H46A C46 H46B 108.2 . .
C27 C30 C31 119.7(9) . .
C27 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C11 C13 C14 119.4(9) . .
C11 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N008 C57 C56 122.9(10) . .
N008 C57 H57 118.6 . .
C56 C57 H57 118.6 . .
C038 C52 C51 119.5(11) . .
C038 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C022 C14 C13 117.2(9) . .
C022 C14 C023 121.5(9) . .
C13 C14 C023 121.3(8) . .
C030 C50 C51 118.4(11) . .
C030 C50 H50 120.8 . .
C51 C50 H50 120.8 . .
O9 C19 C037 110.7(9) . .
O9 C19 H19A 109.5 . .
C037 C19 H19A 109.5 . .
O9 C19 H19B 109.5 . .
C037 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
N01 C02 C039 124.4(9) . .
N01 C02 H02 117.8 . .
C039 C02 H02 117.8 . .
O7 C18 O6 123.6(11) . .
O7 C18 C17 120.5(9) . .
O6 C18 C17 115.9(10) . .
N016 C11 C13 124.1(9) . .
N016 C11 H11 118.0 . .
C13 C11 H11 118.0 . .
N09 C030 C50 124.2(11) . .
N09 C030 H030 117.9 . .
C50 C030 H030 117.9 . .
N20 C031 C01M 113.9(8) . .
N20 C031 H03A 108.8 . .
C01M C031 H03A 108.8 . .
N20 C031 H03B 108.8 . .
C01M C031 H03B 108.8 . .
H03A C031 H03B 107.7 . .
O37 C032 O19 126.2(12) . .
O37 C032 C63 119.6(10) . .
O19 C032 C63 114.2(11) . .
C59 C033 C56 117.9(10) . .
C59 C033 C51 122.8(10) . .
C56 C033 C51 119.2(10) . .
C40 N034 C41 118.5(11) . .
O10 C035 C24 110.7(9) . .
O10 C035 H03C 109.5 . .
C24 C035 H03C 109.5 . .
O10 C035 H03D 109.5 . .
C24 C035 H03D 109.5 . .
H03C C035 H03D 108.1 . .
C37 C036 C028 118.1(10) . .
C37 C036 C38 120.7(10) . .
C028 C036 C38 121.1(10) . .
C19 C037 N011 113.0(9) . .
C19 C037 H03E 109.0 . .
N011 C037 H03E 109.0 . .
C19 C037 H03F 109.0 . .
N011 C037 H03F 109.0 . .
H03E C037 H03F 107.8 . .
N09 C038 C52 123.9(11) . .
N09 C038 H038 118.1 . .
C52 C038 H038 118.1 . .
C02 C039 C5 118.9(9) . .
C02 C039 H039 120.6 . .
C5 C039 H039 120.6 . .
N013 C27 C30 123.5(9) . .
N013 C27 H27 118.2 . .
C30 C27 H27 118.2 . .
C3 C29 C31 119.8(9) . .
C3 C29 H29 120.1 . .
C31 C29 H29 120.1 . .
N008 C58 C59 122.6(11) . .
N008 C58 H58 118.7 . .
C59 C58 H58 118.7 . .
O10 C21 C20 107.5(9) . .
O10 C21 H21A 110.2 . .
C20 C21 H21A 110.2 . .
O10 C21 H21B 110.2 . .
C20 C21 H21B 110.2 . .
H21A C21 H21B 108.5 . .
C57 C56 C033 118.9(11) . .
C57 C56 H56 120.5 . .
C033 C56 H56 120.5 . .
N034 C40 C39 123.6(12) . .
N034 C40 H40 118.2 . .
C39 C40 H40 118.2 . .
N034 C41 C027 121.7(12) . .
N034 C41 H41 119.1 . .
C027 C41 H41 119.1 . .
N017 C24 C035 112.9(9) . .
N017 C24 H24A 109.0 . .
C035 C24 H24A 109.0 . .
N017 C24 H24B 109.0 . .
C035 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O46 N31 O45 122.0(16) . .
O46 N31 O41 118.4(16) . .
O45 N31 O41 119.6(16) . .
C38 C39 C40 118.6(12) . .
C38 C39 H39 120.7 . .
C40 C39 H39 120.7 . .
H48A O48 H48B 109.5 . .
H49A O49 H49B 109.5 . .
O27 N18 O26 119.3(15) . .
O27 N18 O28 127.3(15) . .
O26 N18 O28 113.3(14) . .
H31A O31 H31B 109.5 . .
H32A O32 H32B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd4 N010 2.254(8) .
Cd4 N007 2.284(8) .
Cd4 O21 2.334(6) .
Cd4 O20 2.342(6) .
Cd4 O24 2.382(7) 2_574
Cd4 O11 2.388(6) 4_565
Cd2 O1 2.246(7) .
Cd2 N002 2.308(8) .
Cd2 N016 2.310(8) .
Cd2 O2 2.322(7) .
Cd2 O11 2.377(7) 2_565
Cd2 O24 2.421(6) 4_464
Cd1 O040 2.254(7) .
Cd1 O16 2.279(6) .
Cd1 O15 2.329(6) .
Cd1 N013 2.349(8) .
Cd1 N003 2.351(8) 3_545
Cd1 O38 2.355(7) 3_545
Cd5 O006 2.328(7) .
Cd5 O37 2.352(7) .
Cd5 O008 2.379(6) .
Cd5 N16 2.415(8) .
Cd5 O42 2.416(7) .
Cd5 N20 2.424(8) .
Cd5 O36 2.505(6) .
Cd5 O30 2.544(7) .
Cd3 O3 2.328(7) .
Cd3 O009 2.361(7) .
Cd3 O00W 2.364(7) .
Cd3 O7 2.366(7) .
Cd3 N011 2.404(9) .
Cd3 N017 2.420(9) .
Cd3 O10 2.522(7) .
Cd3 O9 2.533(7) .
O006 C43 1.271(11) .
N007 C1 1.322(13) .
N007 C35 1.342(13) .
O008 C00V 1.243(11) .
O009 C01C 1.240(12) .
O24 C00V 1.279(12) .
O21 C43 1.231(11) .
O42 C01M 1.263(11) .
O1 H1A 0.8693 .
O1 H1B 0.8684 .
O11 C01C 1.276(12) .
N002 C015 1.335(13) .
N002 C10 1.343(13) .
O2 C16 1.256(12) .
O15 H15A 0.8780 .
O15 H15B 0.8790 .
O16 H16A 0.8688 .
O16 H16B 0.8682 .
O38 C01M 1.252(11) .
O9 C20 1.413(13) .
O9 C19 1.418(13) .
O36 C62 1.415(12) .
O36 C46 1.445(12) .
O040 C66 1.254(12) .
O20 H20A 0.8592 .
O20 H20B 0.8593 .
O7 C18 1.257(13) .
N003 C15 1.325(13) .
N003 C026 1.328(13) .
O10 C21 1.438(13) .
O10 C035 1.440(13) .
O37 C032 1.244(14) .
O30 C61 1.422(12) .
O30 C025 1.436(12) .
O3 C16 1.256(12) .
N008 C57 1.338(15) .
N008 C58 1.343(14) .
C00V C02G 1.528(13) .
O00W C66 1.260(12) .
N20 C031 1.459(12) .
N20 C02G 1.461(13) .
N20 C02O 1.494(12) .
N16 C63 1.466(13) .
N16 C42 1.475(12) .
N16 C45 1.486(13) .
C1 C2 1.386(13) .
C1 H1 0.9300 .
N010 C34 1.329(12) .
N010 C36 1.338(12) .
N011 C01O 1.455(13) .
N011 C17 1.456(13) .
N011 C037 1.491(14) .
C23 N017 1.486(13) .
C23 C01C 1.497(14) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
N013 C3 1.345(12) .
N013 C27 1.346(12) .
O6 C18 1.258(14) .
C015 C9 1.395(13) .
C015 H015 0.9300 .
N016 C11 1.325(12) .
N016 C12 1.352(13) .
N017 C24 1.462(13) .
N017 C64 1.463(12) .
O33 H33A 0.8500 .
O33 H33B 0.8497 .
C019 C15 1.373(14) .
C019 C023 1.380(13) .
C019 H019 0.9300 .
C16 C01O 1.523(14) .
C43 C42 1.523(14) .
N09 C030 1.288(14) .
N09 C038 1.331(14) .
C45 C61 1.507(15) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C12 C022 1.379(14) .
C12 H12 0.9300 .
C2 C32 1.396(13) .
C2 H2 0.9300 .
C3 C29 1.384(13) .
C3 H3 0.9300 .
C38 C39 1.338(16) .
C38 C027 1.411(16) .
C38 C036 1.501(14) .
C10 C024 1.369(14) .
C10 H10 0.9300 .
C35 C33 1.364(14) .
C35 H35 0.9300 .
C01M C031 1.514(14) .
N01 C029 1.323(13) .
N01 C02 1.341(13) .
C01O H01A 0.9700 .
C01O H01B 0.9700 .
C8 C9 1.352(14) .
C8 C024 1.382(13) .
C8 C5 1.477(14) .
O26 N18 1.243(16) .
C15 H15 0.9300 .
O19 C032 1.255(14) .
C66 C64 1.523(14) .
C36 C37 1.388(14) .
C36 H36 0.9300 .
C59 C033 1.372(15) .
C59 C58 1.385(15) .
C59 H59 0.9300 .
C32 C33 1.381(13) .
C32 C31 1.472(13) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C9 H9 0.9300 .
O47 H47A 0.8500 .
O47 H47B 0.8500 .
C020 C026 1.388(13) .
C020 C023 1.407(14) .
C020 H020 0.9300 .
O35 H35A 0.8500 .
O35 H35B 0.8501 .
C022 C14 1.375(14) .
C022 H022 0.9300 .
C023 C14 1.496(12) .
C024 H024 0.9300 .
C025 C62 1.475(15) .
C025 H02A 0.9700 .
C025 H02B 0.9700 .
C026 H026 0.9300 .
C027 C41 1.381(15) .
C027 H027 0.9300 .
C028 C34 1.383(14) .
C028 C036 1.385(15) .
C028 H028 0.9300 .
C029 C6 1.392(14) .
C029 H029 0.9300 .
C5 C6 1.371(14) .
C5 C039 1.420(13) .
O27 N18 1.210(16) .
C63 C032 1.519(16) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C20 C21 1.492(16) .
C20 H20C 0.9700 .
C20 H20D 0.9700 .
C6 H6 0.9300 .
C37 C036 1.374(15) .
C37 H37 0.9300 .
C02G H02C 0.9700 .
C02G H02D 0.9700 .
C17 C18 1.512(16) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C31 C29 1.387(13) .
C31 C30 1.398(13) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C51 C52 1.382(16) .
C51 C50 1.412(15) .
C51 C033 1.460(15) .
C34 H34 0.9300 .
C33 H33 0.9300 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C02O C46 1.503(14) .
C02O H02E 0.9700 .
C02O H02F 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C30 C27 1.382(13) .
C30 H30 0.9300 .
C13 C11 1.377(13) .
C13 C14 1.402(14) .
C13 H13 0.9300 .
C57 C56 1.393(15) .
C57 H57 0.9300 .
C52 C038 1.375(15) .
C52 H52 0.9300 .
C50 C030 1.398(15) .
C50 H50 0.9300 .
C19 C037 1.477(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C02 C039 1.375(14) .
C02 H02 0.9300 .
C11 H11 0.9300 .
C030 H030 0.9300 .
C031 H03A 0.9700 .
C031 H03B 0.9700 .
C033 C56 1.395(15) .
N034 C40 1.307(17) .
N034 C41 1.348(17) .
C035 C24 1.494(14) .
C035 H03C 0.9700 .
C035 H03D 0.9700 .
C037 H03E 0.9700 .
C037 H03F 0.9700 .
C038 H038 0.9300 .
C039 H039 0.9300 .
C27 H27 0.9300 .
C29 H29 0.9300 .
C58 H58 0.9300 .
O46 N31 1.198(17) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C56 H56 0.9300 .
C40 C39 1.385(16) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O41 N31 1.42(2) .
N31 O45 1.207(18) .
C39 H39 0.9300 .
O48 H48A 0.8500 .
O48 H48B 0.8497 .
O49 H49A 0.8500 .
O49 H49B 0.8501 .
N18 O28 1.443(18) .
O31 H31A 0.8501 .
O31 H31B 0.8501 .
O32 H32A 0.8500 .
O32 H32B 0.8500 .
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
Cd5 O008 C00V O24 177.5(6) .
Cd5 O008 C00V C02G 1.2(11) .
Cd4 O24 C00V O008 -176.4(8) 2_575
Cd2 O24 C00V O008 -0.8(10) 4_565
Cd4 O24 C00V C02G 0.1(18) 2_575
Cd2 O24 C00V C02G 175.7(7) 4_565
C35 N007 C1 C2 2.5(14) .
Cd4 N007 C1 C2 179.3(7) .
C10 N002 C015 C9 2.4(14) .
Cd2 N002 C015 C9 -173.5(7) .
C01C C23 N017 C24 -91.1(10) .
C01C C23 N017 C64 145.4(9) .
C01C C23 N017 Cd3 26.3(10) .
Cd3 O3 C16 O2 179.1(8) .
Cd3 O3 C16 C01O -2.2(12) .
Cd2 O2 C16 O3 46(2) .
Cd2 O2 C16 C01O -132.9(12) .
Cd4 O21 C43 O006 15(2) .
Cd4 O21 C43 C42 -162.5(10) .
Cd5 O006 C43 O21 -172.6(7) .
Cd5 O006 C43 C42 4.6(11) .
Cd3 O009 C01C O11 176.5(6) .
Cd3 O009 C01C C23 -4.7(12) .
Cd2 O11 C01C O009 -157.5(7) 2_564
Cd4 O11 C01C O009 1.8(10) 4_464
Cd2 O11 C01C C23 23.8(16) 2_564
Cd4 O11 C01C C23 -177.0(7) 4_464
N017 C23 C01C O009 -15.8(13) .
N017 C23 C01C O11 162.9(8) .
C63 N16 C45 C61 163.5(8) .
C42 N16 C45 C61 -73.5(10) .
Cd5 N16 C45 C61 45.1(9) .
C63 N16 C42 C43 -149.0(9) .
C45 N16 C42 C43 86.5(10) .
Cd5 N16 C42 C43 -35.0(9) .
O21 C43 C42 N16 -159.8(9) .
O006 C43 C42 N16 22.7(13) .
C11 N016 C12 C022 -0.9(14) .
Cd2 N016 C12 C022 -176.1(7) .
N007 C1 C2 C32 -1.5(15) .
C27 N013 C3 C29 0.8(14) .
Cd1 N013 C3 C29 179.0(7) .
C015 N002 C10 C024 -0.3(14) .
Cd2 N002 C10 C024 175.5(7) .
C1 N007 C35 C33 -2.5(14) .
Cd4 N007 C35 C33 -179.1(8) .
Cd1 O38 C01M O42 -19.3(15) 3_455
Cd1 O38 C01M C031 162.9(6) 3_455
Cd5 O42 C01M O38 -161.5(8) .
Cd5 O42 C01M C031 16.2(10) .
C17 N011 C01O C16 -149.3(9) .
C037 N011 C01O C16 84.6(11) .
Cd3 N011 C01O C16 -33.9(10) .
O3 C16 C01O N011 26.4(14) .
O2 C16 C01O N011 -154.8(9) .
C026 N003 C15 C019 1.7(15) .
Cd1 N003 C15 C019 -177.3(8) 3_455
C023 C019 C15 N003 -1.5(15) .
Cd1 O040 C66 O00W -3.7(13) .
Cd1 O040 C66 C64 175.8(6) .
Cd3 O00W C66 O040 -168.6(7) .
Cd3 O00W C66 C64 12.0(11) .
C34 N010 C36 C37 -0.9(14) .
Cd4 N010 C36 C37 -177.6(7) .
C1 C2 C32 C33 0.4(13) .
C1 C2 C32 C31 -178.6(8) .
C24 N017 C64 C66 76.4(10) .
C23 N017 C64 C66 -157.9(8) .
Cd3 N017 C64 C66 -37.3(9) .
O040 C66 C64 N017 -160.5(8) .
O00W C66 C64 N017 19.0(13) .
C024 C8 C9 C015 1.8(14) .
C5 C8 C9 C015 -177.7(9) .
N002 C015 C9 C8 -3.2(15) .
N016 C12 C022 C14 0.8(15) .
C15 C019 C023 C020 1.4(14) .
C15 C019 C023 C14 -179.9(9) .
C026 C020 C023 C019 -1.6(14) .
C026 C020 C023 C14 179.7(9) .
N002 C10 C024 C8 -1.0(15) .
C9 C8 C024 C10 0.3(14) .
C5 C8 C024 C10 179.7(8) .
C61 O30 C025 C62 -178.9(9) .
Cd5 O30 C025 C62 -53.7(9) .
C15 N003 C026 C020 -1.9(15) .
Cd1 N003 C026 C020 177.1(8) 3_455
C023 C020 C026 N003 1.9(16) .
C39 C38 C027 C41 2.0(16) .
C036 C38 C027 C41 -176.4(10) .
C02 N01 C029 C6 -1.2(15) .
C9 C8 C5 C6 144.0(10) .
C024 C8 C5 C6 -35.3(14) .
C9 C8 C5 C039 -31.8(13) .
C024 C8 C5 C039 148.8(9) .
C42 N16 C63 C032 77.9(10) .
C45 N16 C63 C032 -157.4(8) .
Cd5 N16 C63 C032 -36.1(10) .
C19 O9 C20 C21 -179.9(9) .
Cd3 O9 C20 C21 -56.3(10) .
C039 C5 C6 C029 0.5(14) .
C8 C5 C6 C029 -175.5(9) .
N01 C029 C6 C5 0.2(16) .
N010 C36 C37 C036 0.8(15) .
C031 N20 C02G C00V 147.6(8) .
C02O N20 C02G C00V -90.4(9) .
Cd5 N20 C02G C00V 27.5(9) .
O008 C00V C02G N20 -20.2(12) .
O24 C00V C02G N20 163.2(8) .
C01O N011 C17 C18 79.5(11) .
C037 N011 C17 C18 -154.6(9) .
Cd3 N011 C17 C18 -36.4(10) .
C33 C32 C31 C29 139.0(10) .
C2 C32 C31 C29 -42.0(13) .
C33 C32 C31 C30 -38.4(13) .
C2 C32 C31 C30 140.5(10) .
C46 O36 C62 C025 -170.1(8) .
Cd5 O36 C62 C025 -38.2(10) .
O30 C025 C62 O36 60.3(11) .
C36 N010 C34 C028 1.1(14) .
Cd4 N010 C34 C028 177.9(7) .
C036 C028 C34 N010 -1.3(15) .
N007 C35 C33 C32 1.5(16) .
C2 C32 C33 C35 -0.4(14) .
C31 C32 C33 C35 178.6(9) .
C025 O30 C61 C45 170.8(8) .
Cd5 O30 C61 C45 45.0(9) .
N16 C45 C61 O30 -61.7(10) .
C031 N20 C02O C46 -167.4(8) .
C02G N20 C02O C46 69.4(10) .
Cd5 N20 C02O C46 -51.8(9) .
C62 O36 C46 C02O 100.1(10) .
Cd5 O36 C46 C02O -34.7(9) .
N20 C02O C46 O36 60.7(11) .
C29 C31 C30 C27 0.4(14) .
C32 C31 C30 C27 178.0(9) .
C58 N008 C57 C56 -1.3(16) .
C50 C51 C52 C038 -0.6(15) .
C033 C51 C52 C038 174.3(10) .
C12 C022 C14 C13 0.6(14) .
C12 C022 C14 C023 -179.2(9) .
C11 C13 C14 C022 -1.9(13) .
C11 C13 C14 C023 177.9(8) .
C019 C023 C14 C022 26.4(13) .
C020 C023 C14 C022 -154.9(10) .
C019 C023 C14 C13 -153.4(9) .
C020 C023 C14 C13 25.3(13) .
C52 C51 C50 C030 1.0(15) .
C033 C51 C50 C030 -174.2(9) .
C20 O9 C19 C037 166.7(9) .
Cd3 O9 C19 C037 41.4(9) .
C029 N01 C02 C039 1.7(14) .
Cd3 O7 C18 O6 -161.8(10) .
Cd3 O7 C18 C17 16.4(12) .
N011 C17 C18 O7 15.3(15) .
N011 C17 C18 O6 -166.4(10) .
C12 N016 C11 C13 -0.6(13) .
Cd2 N016 C11 C13 174.6(7) .
C14 C13 C11 N016 2.0(14) .
C038 N09 C030 C50 -1.1(15) .
C51 C50 C030 N09 -0.1(16) .
C02G N20 C031 C01M -162.0(8) .
C02O N20 C031 C01M 75.5(10) .
Cd5 N20 C031 C01M -39.4(9) .
O38 C01M C031 N20 -165.0(8) .
O42 C01M C031 N20 17.1(12) .
Cd5 O37 C032 O19 -164.6(10) .
Cd5 O37 C032 C63 12.8(12) .
N16 C63 C032 O37 17.9(14) .
N16 C63 C032 O19 -164.4(10) .
C58 C59 C033 C56 -1.6(16) .
C58 C59 C033 C51 173.7(10) .
C52 C51 C033 C59 137.2(11) .
C50 C51 C033 C59 -48.1(14) .
C52 C51 C033 C56 -47.6(15) .
C50 C51 C033 C56 127.2(11) .
C21 O10 C035 C24 97.1(10) .
Cd3 O10 C035 C24 -33.0(10) .
C36 C37 C036 C028 -0.9(15) .
C36 C37 C036 C38 -177.4(10) .
C34 C028 C036 C37 1.1(15) .
C34 C028 C036 C38 177.6(9) .
C39 C38 C036 C37 31.7(16) .
C027 C38 C036 C37 -149.9(10) .
C39 C38 C036 C028 -144.7(11) .
C027 C38 C036 C028 33.6(15) .
O9 C19 C037 N011 -61.2(11) .
C01O N011 C037 C19 -71.8(11) .
C17 N011 C037 C19 162.1(9) .
Cd3 N011 C037 C19 45.5(10) .
C030 N09 C038 C52 1.6(15) .
C51 C52 C038 N09 -0.7(16) .
N01 C02 C039 C5 -1.1(15) .
C6 C5 C039 C02 -0.1(13) .
C8 C5 C039 C02 176.1(9) .
C3 N013 C27 C30 1.2(14) .
Cd1 N013 C27 C30 -177.0(7) .
C31 C30 C27 N013 -1.8(15) .
N013 C3 C29 C31 -2.1(14) .
C30 C31 C29 C3 1.4(13) .
C32 C31 C29 C3 -176.2(8) .
C57 N008 C58 C59 3.9(16) .
C033 C59 C58 N008 -2.5(17) .
C035 O10 C21 C20 -167.3(9) .
Cd3 O10 C21 C20 -40.3(10) .
O9 C20 C21 O10 63.5(12) .
N008 C57 C56 C033 -2.7(16) .
C59 C033 C56 C57 4.1(15) .
C51 C033 C56 C57 -171.4(10) .
C41 N034 C40 C39 -1.2(17) .
C40 N034 C41 C027 -0.7(16) .
C38 C027 C41 N034 0.3(16) .
C64 N017 C24 C035 -169.1(9) .
C23 N017 C24 C035 65.6(12) .
Cd3 N017 C24 C035 -54.3(10) .
O10 C035 C24 N017 62.1(12) .
C027 C38 C39 C40 -3.6(16) .
C036 C38 C39 C40 174.7(10) .
N034 C40 C39 C38 3.4(18) .
