#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:04:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349034.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_4349034
loop_
_publ_author_name
'Li, Yu-Ling'
'Zhao, Yue'
'Wang, Peng'
'Kang, Yan-Shang'
'Liu, Qing'
'Zhang, Xiu-Du'
'Sun, Wei-Yin'
_publ_section_title
;
 Multifunctional Metal-Organic Frameworks with Fluorescent Sensing and
 Selective Adsorption Properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11821
_journal_page_last               11830
_journal_paper_doi               10.1021/acs.inorgchem.6b01869
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C100 H110 Cd3 N16 O26'
_chemical_formula_sum            'C100 H110 Cd3 N16 O26'
_chemical_formula_weight         2289.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.644(5)
_cell_angle_beta                 101.974(5)
_cell_angle_gamma                93.755(5)
_cell_formula_units_Z            1
_cell_length_a                   8.945(5)
_cell_length_b                   14.856(5)
_cell_length_c                   19.861(5)
_cell_measurement_reflns_used    6368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.33
_cell_volume                     2573.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14521
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.049
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       flaky
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+0.9779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7511
_reflns_number_total             9017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01869_si_002.cif
_cod_data_source_block           2
_cod_database_code               4349034
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.95981(3) 1.02052(2) 1.27183(2) 0.02406(9) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 0.5000 1.0000 0.03086(11) Uani 1 2 d S . P . .
N1 N 0.7845(3) 0.9680(2) 1.17891(15) 0.0334(7) Uani 1 1 d . . . . .
N2 N 0.6580(3) 0.8994(2) 1.08237(14) 0.0328(7) Uani 1 1 d . . . . .
N3 N 0.2111(4) 0.5470(2) 0.96044(15) 0.0370(7) Uani 1 1 d . . . . .
N4 N 0.4042(3) 0.6378(2) 0.94616(15) 0.0350(7) Uani 1 1 d . . . . .
N5 N 0.8509(3) 0.91339(19) 0.77785(15) 0.0297(6) Uani 1 1 d . . . . .
N6 N 0.6971(3) 0.8621(2) 0.84331(14) 0.0306(7) Uani 1 1 d . . . . .
N7 N 0.7949(8) 0.9176(5) 1.4461(3) 0.0533(19) Uani 0.6 1 d D . P A 1
O1 O -0.1602(3) 0.52699(18) 0.89670(12) 0.0429(7) Uani 1 1 d . . . . .
O2 O -0.0851(3) 0.67361(18) 0.89670(13) 0.0448(7) Uani 1 1 d . . . . .
O3 O -0.0189(3) 0.13819(17) 0.35219(14) 0.0421(6) Uani 1 1 d . . . . .
O4 O -0.2078(3) 0.15518(18) 0.26364(14) 0.046 Uani 1 1 d . . . . .
O5 O -0.8510(4) 0.87443(19) 0.23842(15) 0.0589(9) Uani 1 1 d . . . . .
O6 O -0.8664(3) 0.94224(19) 0.33649(14) 0.0452(7) Uani 1 1 d . . . . .
O7 O 0.7834(3) 0.9460(2) 1.33410(15) 0.0563(8) Uani 1 1 d . . . . .
O1W O 0.0457(3) 0.34899(18) 0.96595(14) 0.0488(7) Uani 1 1 d . . . . .
H1WA H -0.0412 0.3241 0.9322 0.073 Uiso 1 1 d R U . . .
H1WB H 0.0602 0.3123 1.0055 0.073 Uiso 1 1 d R U . . .
O2W O 0.3562(4) 0.6404(2) 0.13258(16) 0.0625(9) Uani 1 1 d . . . . .
H2WA H 0.2834 0.5886 0.1202 0.075 Uiso 1 1 d R U . . .
H2WB H 0.4613 0.6351 0.1680 0.075 Uiso 1 1 d R U . . .
O3W O 0.1710(4) 0.7818(2) 0.11764(16) 0.0720(10) Uani 1 1 d D . . . .
H3WA H 0.2534 0.7357 0.1291 0.086 Uiso 1 1 d R U . . .
H3WB H 0.1639 0.8069 0.1554 0.086 Uiso 1 1 d DR U . . .
O4W O 0.1691(4) 0.7955(2) 0.87753(18) 0.0755(10) Uani 1 1 d . . . . .
H4WB H 0.0973 0.7439 0.8737 0.091 Uiso 1 1 d DR U . . .
H4WA H 0.1878 0.8083 0.8382 0.091 Uiso 1 1 d DR U . . .
O5W O 0.1704(6) 0.9020(3) 1.0016(3) 0.1169(17) Uani 1 1 d D . . . .
H5WA H 0.1797 0.8655 0.9692 0.140 Uiso 1 1 d DR U . . .
H5WB H 0.1348 0.8604 1.0236 0.140 Uiso 1 1 d DR U . . .
C1 C 0.6831(4) 0.8806(2) 0.96325(18) 0.0328(8) Uani 1 1 d . . . . .
H1 H 0.7428 0.9349 0.9670 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6265(4) 0.8482(2) 1.01876(18) 0.0336(8) Uani 1 1 d . . . . .
C3 C 0.5366(4) 0.7678(2) 1.01364(18) 0.0346(8) Uani 1 1 d . . . . .
H3 H 0.5002 0.7469 1.0514 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5019(4) 0.7189(2) 0.95103(18) 0.0327(8) Uani 1 1 d . . . . .
C5 C 0.5565(4) 0.7486(2) 0.89493(18) 0.0333(8) Uani 1 1 d . . . . .
H5 H 0.5330 0.7154 0.8532 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6472(4) 0.8290(2) 0.90227(18) 0.0308(8) Uani 1 1 d . . . . .
C7 C 0.7967(4) 0.9294(2) 1.12041(18) 0.0349(8) Uani 1 1 d . . . . .
H7 H 0.8890 0.9232 1.1068 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6301(5) 0.9632(3) 1.1787(2) 0.0450(10) Uani 1 1 d . . . . .
H8 H 0.5872 0.9854 1.2141 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5503(4) 0.9217(3) 1.1198(2) 0.0472(11) Uani 1 1 d . . . . .
H9 H 0.4445 0.9103 1.1069 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2768(4) 0.6286(2) 0.97112(18) 0.0338(8) Uani 1 1 d . . . . .
H10 H 0.2392 0.6752 0.9936 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3025(6) 0.5008(3) 0.9265(3) 0.0691(15) Uani 1 1 d . . . . .
H11 H 0.2852 0.4402 0.9122 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4211(6) 0.5559(3) 0.9169(3) 0.0753(17) Uani 1 1 d . . . . .
H12 H 0.4988 0.5412 0.8947 0.090 Uiso 1 1 calc R U . . .
C13 C 0.8419(4) 0.8925(2) 0.84038(18) 0.0301(8) Uani 1 1 d . . . . .
H13 H 0.9241 0.8978 0.8780 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7055(4) 0.8960(2) 0.73832(18) 0.0358(8) Uani 1 1 d . . . . .
H14 H 0.6775 0.9051 0.6914 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6098(4) 0.8641(2) 0.77742(18) 0.0359(8) Uani 1 1 d . . . . .
H15 H 0.5060 0.8468 0.7630 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1422(4) 0.6004(3) 0.86687(18) 0.0337(8) Uani 1 1 d . . . . .
C17 C -0.1891(4) 0.5961(2) 0.78944(17) 0.0285(7) Uani 1 1 d . . . . .
C18 C -0.2451(4) 0.5151(2) 0.75288(18) 0.0360(8) Uani 1 1 d . . . . .
H18 H -0.2611 0.4634 0.7766 0.043 Uiso 1 1 calc R U . . .
C19 C -0.2768(4) 0.5111(2) 0.68189(18) 0.0327(8) Uani 1 1 d . . . . .
H19 H -0.3125 0.4564 0.6583 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2563(4) 0.5875(2) 0.64482(16) 0.0256(7) Uani 1 1 d . . . . .
C21 C -0.2046(4) 0.6688(2) 0.68124(17) 0.0318(8) Uani 1 1 d . . . . .
H21 H -0.1926 0.7209 0.6575 0.038 Uiso 1 1 calc R U . . .
C22 C -0.1709(4) 0.6729(2) 0.75232(17) 0.0327(8) Uani 1 1 d . . . . .
H22 H -0.1355 0.7277 0.7758 0.039 Uiso 1 1 calc R U . . .
C23 C -0.2913(4) 0.5808(2) 0.56813(16) 0.0245(7) Uani 1 1 d . . . . .
C24 C -0.2535(4) 0.5057(2) 0.53353(17) 0.0281(7) Uani 1 1 d . . . . .
H24 H -0.2036 0.4606 0.5588 0.034 Uiso 1 1 calc R U . . .
C25 C -0.2886(4) 0.4966(2) 0.46210(16) 0.0249(7) Uani 1 1 d . . . . .
C26 C -0.3637(4) 0.5647(2) 0.42521(17) 0.0274(7) Uani 1 1 d . . . . .
H26 H -0.3852 0.5601 0.3773 0.033 Uiso 1 1 calc R U . . .
C27 C -0.4076(4) 0.6395(2) 0.45837(16) 0.0258(7) Uani 1 1 d . . . . .
C28 C -0.3675(4) 0.6476(2) 0.53003(16) 0.0264(7) Uani 1 1 d . . . . .
H28 H -0.3920 0.6984 0.5528 0.032 Uiso 1 1 calc R U . . .
C29 C -0.2483(4) 0.4152(2) 0.42684(17) 0.0259(7) Uani 1 1 d . . . . .
C30 C -0.3429(4) 0.3778(2) 0.36625(19) 0.0353(9) Uani 1 1 d . . . . .
H30 H -0.4339 0.4036 0.3483 0.042 Uiso 1 1 calc R U . . .
C31 C -0.3035(4) 0.3034(2) 0.33269(19) 0.0371(9) Uani 1 1 d . . . . .
H31 H -0.3671 0.2809 0.2917 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1715(4) 0.2614(2) 0.35869(18) 0.0299(8) Uani 1 1 d . . . . .
C33 C -0.0774(4) 0.2973(2) 0.41961(18) 0.0344(8) Uani 1 1 d . . . . .
H33 H 0.0117 0.2700 0.4383 0.041 Uiso 1 1 calc R U . . .
C34 C -0.1152(4) 0.3732(2) 0.45260(18) 0.0315(8) Uani 1 1 d . . . . .
H34 H -0.0501 0.3966 0.4929 0.038 Uiso 1 1 calc R U . . .
C35 C -0.1298(4) 0.1792(2) 0.3221(2) 0.0357(9) Uani 1 1 d . . . . .
C36 C -0.5037(4) 0.7065(2) 0.41882(17) 0.0265(7) Uani 1 1 d . . . . .
C37 C -0.5021(4) 0.7210(3) 0.35010(19) 0.0395(9) Uani 1 1 d . . . . .
H37 H -0.4345 0.6913 0.3290 0.047 Uiso 1 1 calc R U . . .
C38 C -0.5994(5) 0.7791(3) 0.31226(19) 0.0393(9) Uani 1 1 d . . . . .
H38 H -0.5971 0.7869 0.2662 0.047 Uiso 1 1 calc R U . . .
C39 C -0.6997(4) 0.8256(2) 0.34222(18) 0.0322(8) Uani 1 1 d . . . . .
C40 C -0.7001(5) 0.8119(3) 0.4108(2) 0.0411(9) Uani 1 1 d . . . . .
H40 H -0.7654 0.8430 0.4322 0.049 Uiso 1 1 calc R U . . .
C41 C -0.6053(4) 0.7529(3) 0.44803(19) 0.0379(9) Uani 1 1 d . . . . .
H41 H -0.6099 0.7441 0.4938 0.045 Uiso 1 1 calc R U . . .
C42 C -0.8137(4) 0.8850(2) 0.3019(2) 0.0366(9) Uani 1 1 d . . . . .
C43 C 0.7396(8) 0.9651(5) 1.3877(4) 0.0420(18) Uani 0.6 1 d D . P A 1
C44 C 0.6278(8) 1.0319(4) 1.3980(3) 0.097(2) Uani 1 1 d D . . . .
H44A H 0.5434 1.0016 1.4132 0.146 Uiso 1 1 calc R U . A 1
H44B H 0.5907 1.0597 1.3553 0.146 Uiso 1 1 calc R U . A 1
H44C H 0.6774 1.0773 1.4321 0.146 Uiso 1 1 calc R U . A 1
C45 C 0.7394(8) 0.9312(5) 1.5094(2) 0.096(2) Uani 1 1 d D . . . .
H45A H 0.7191 0.9934 1.5148 0.145 Uiso 1 1 calc R U . A 1
H45B H 0.8156 0.9155 1.5480 0.145 Uiso 1 1 calc R U . A 1
H45C H 0.6468 0.8936 1.5072 0.145 Uiso 1 1 calc R U . A 1
C46 C 0.8966(7) 0.8473(4) 1.4344(3) 0.104 Uani 1 1 d D . . . .
H46A H 0.8505 0.7891 1.4414 0.156 Uiso 1 1 calc R U . A 1
H46B H 0.9934 0.8577 1.4662 0.156 Uiso 1 1 calc R U . A 1
H46C H 0.9123 0.8492 1.3881 0.156 Uiso 1 1 calc R U . A 1
C47 C 0.7281(10) 0.6455(5) 0.2285(4) 0.0483(19) Uani 0.6 1 d D . P B 1
C48 C 0.7477(8) 0.7410(4) 0.2128(4) 0.096(2) Uani 0.6 1 d D . P B 1
H48A H 0.6507 0.7619 0.1911 0.144 Uiso 0.6 1 d R U P B 1
H48B H 0.7879 0.7757 0.2549 0.144 Uiso 0.6 1 d R U P B 1
H48C H 0.8180 0.7479 0.1824 0.144 Uiso 0.6 1 d R U P B 1
C49 C 0.8437(9) 0.5075(4) 0.2653(5) 0.132(3) Uani 0.6 1 d D . P B 1
H49A H 0.7376 0.4881 0.2615 0.198 Uiso 0.6 1 d R U P B 1
H49B H 0.8817 0.4783 0.2292 0.198 Uiso 0.6 1 d R U P B 1
H49C H 0.9014 0.4918 0.3092 0.198 Uiso 0.6 1 d R U P B 1
C50 C 1.0066(8) 0.6600(5) 0.2640(8) 0.217(7) Uani 0.6 1 d D . P B 1
H50A H 0.9897 0.7228 0.2588 0.326 Uiso 0.6 1 d R U P B 1
H50B H 1.0730 0.6523 0.3077 0.326 Uiso 0.6 1 d R U P B 1
H50C H 1.0533 0.6387 0.2277 0.326 Uiso 0.6 1 d R U P B 1
N8 N 0.8614(8) 0.6094(5) 0.2605(5) 0.068(2) Uani 0.6 1 d D . P B 1
O8 O 0.6100(4) 0.5937(3) 0.2223(2) 0.0869(12) Uani 0.6 1 d . . P B 1
C48' C 0.7477(8) 0.7410(4) 0.2128(4) 0.096(2) Uani 0.4 1 d . . P C 2
H48D H 0.6393 0.7301 0.1973 0.144 Uiso 0.4 1 d R U P C 2
H48E H 0.7675 0.7850 0.2516 0.144 Uiso 0.4 1 d R U P C 2
H48F H 0.7905 0.7673 0.1763 0.144 Uiso 0.4 1 d R U P C 2
C49' C 0.8437(9) 0.5075(4) 0.2653(5) 0.132(3) Uani 0.4 1 d . . P C 2
H49D H 0.7829 0.4530 0.2671 0.198 Uiso 0.4 1 d R U P C 2
H49E H 0.9181 0.4973 0.2374 0.198 Uiso 0.4 1 d R U P C 2
H49F H 0.9004 0.5252 0.3119 0.198 Uiso 0.4 1 d R U P C 2
C50' C 1.0066(8) 0.6600(5) 0.2640(8) 0.217(7) Uani 0.4 1 d . . P C 2
H50D H 1.0428 0.6021 0.2753 0.326 Uiso 0.4 1 d R U P C 2
H50E H 1.0576 0.6834 0.2279 0.326 Uiso 0.4 1 d R U P C 2
H50F H 1.0346 0.7011 0.3031 0.326 Uiso 0.4 1 d R U P C 2
C47' C 0.7466(16) 0.5819(10) 0.2379(6) 0.055(3) Uani 0.4 1 d . . P C 2
N8' N 0.8249(17) 0.6528(8) 0.2359(7) 0.062(3) Uani 0.4 1 d . . P C 2
O8' O 0.6100(4) 0.5937(3) 0.2223(2) 0.0869(12) Uani 0.4 1 d . . P C 2
C43' C 0.7960(15) 0.9213(10) 1.3948(8) 0.055(3) Uani 0.4 1 d . U P A 2
N7' N 0.7334(16) 0.9578(10) 1.4352(8) 0.072(3) Uani 0.4 1 d . U P A 2
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
O6 Cd1 N1 126.56(11) 1_756 .
O6 Cd1 O3 94.80(10) 1_756 1_666
N1 Cd1 O3 135.68(10) . 1_666
O6 Cd1 N5 89.43(11) 1_756 2_777
N1 Cd1 N5 101.76(11) . 2_777
O3 Cd1 N5 92.80(10) 1_666 2_777
O6 Cd1 O7 84.47(11) 1_756 .
N1 Cd1 O7 83.39(11) . .
O3 Cd1 O7 85.95(11) 1_666 .
N5 Cd1 O7 173.64(10) 2_777 .
O6 Cd1 O4 147.75(10) 1_756 1_666
N1 Cd1 O4 83.06(10) . 1_666
O3 Cd1 O4 53.49(9) 1_666 1_666
N5 Cd1 O4 97.06(10) 2_777 1_666
O7 Cd1 O4 87.21(11) . 1_666
N3 Cd2 N3 180.0 . 2_567
N3 Cd2 O1 91.96(11) . .
N3 Cd2 O1 88.04(11) 2_567 .
N3 Cd2 O1 88.04(11) . 2_567
N3 Cd2 O1 91.96(11) 2_567 2_567
O1 Cd2 O1 180.0 . 2_567
N3 Cd2 O1W 93.06(11) . 2_567
N3 Cd2 O1W 86.94(11) 2_567 2_567
O1 Cd2 O1W 85.14(10) . 2_567
O1 Cd2 O1W 94.86(10) 2_567 2_567
N3 Cd2 O1W 86.94(11) . .
N3 Cd2 O1W 93.06(11) 2_567 .
O1 Cd2 O1W 94.86(10) . .
O1 Cd2 O1W 85.14(10) 2_567 .
O1W Cd2 O1W 180.0 2_567 .
C7 N1 C8 105.8(3) . .
C7 N1 Cd1 132.3(3) . .
C8 N1 Cd1 121.6(2) . .
C7 N2 C9 106.9(3) . .
C7 N2 C2 127.5(3) . .
C9 N2 C2 125.5(3) . .
C10 N3 C11 104.9(3) . .
C10 N3 Cd2 123.9(3) . .
C11 N3 Cd2 131.1(3) . .
C10 N4 C12 106.7(3) . .
C10 N4 C4 125.1(3) . .
C12 N4 C4 128.2(3) . .
C13 N5 C14 106.0(3) . .
C13 N5 Cd1 134.7(2) . 2_777
C14 N5 Cd1 119.1(2) . 2_777
C13 N6 C15 106.8(3) . .
C13 N6 C6 126.4(3) . .
C15 N6 C6 126.6(3) . .
C43 N7 C45 121.1(7) . .
C43 N7 C46 113.8(6) . .
C45 N7 C46 124.7(5) . .
C16 O1 Cd2 120.3(2) . .
C35 O3 Cd1 97.6(2) . 1_444
C35 O4 Cd1 85.4(2) . 1_444
C42 O6 Cd1 112.6(2) . 1_354
C43 O7 Cd1 134.0(4) . .
C43' O7 Cd1 133.7(6) . .
C6 C1 C2 117.5(3) . .
C3 C2 C1 121.8(3) . .
C3 C2 N2 118.5(3) . .
C1 C2 N2 119.7(3) . .
C2 C3 C4 118.6(3) . .
C5 C4 C3 121.3(3) . .
C5 C4 N4 121.0(3) . .
C3 C4 N4 117.7(3) . .
C4 C5 C6 118.4(3) . .
C1 C6 C5 122.4(3) . .
C1 C6 N6 119.1(3) . .
C5 C6 N6 118.4(3) . .
N1 C7 N2 111.4(3) . .
C9 C8 N1 110.1(3) . .
C8 C9 N2 105.8(3) . .
N3 C10 N4 112.3(3) . .
C12 C11 N3 110.1(4) . .
C11 C12 N4 106.0(4) . .
N5 C13 N6 111.1(3) . .
C15 C14 N5 110.1(3) . .
C14 C15 N6 106.0(3) . .
O2 C16 O1 125.0(3) . .
O2 C16 C17 118.6(3) . .
O1 C16 C17 116.3(3) . .
C22 C17 C18 118.3(3) . .
C22 C17 C16 120.4(3) . .
C18 C17 C16 121.3(3) . .
C19 C18 C17 120.4(3) . .
C18 C19 C20 121.3(3) . .
C21 C20 C19 118.3(3) . .
C21 C20 C23 121.8(3) . .
C19 C20 C23 119.9(3) . .
C22 C21 C20 120.6(3) . .
C21 C22 C17 121.0(3) . .
C24 C23 C28 119.0(3) . .
C24 C23 C20 120.2(3) . .
C28 C23 C20 120.7(3) . .
C25 C24 C23 121.4(3) . .
C24 C25 C26 118.5(3) . .
C24 C25 C29 120.0(3) . .
C26 C25 C29 121.5(3) . .
C25 C26 C27 121.6(3) . .
C28 C27 C26 118.5(3) . .
C28 C27 C36 120.3(3) . .
C26 C27 C36 121.1(3) . .
C23 C28 C27 121.0(3) . .
C34 C29 C30 117.4(3) . .
C34 C29 C25 121.5(3) . .
C30 C29 C25 121.1(3) . .
C31 C30 C29 121.0(3) . .
C30 C31 C32 121.4(3) . .
C31 C32 C33 118.1(3) . .
C31 C32 C35 121.1(3) . .
C33 C32 C35 120.8(3) . .
C34 C33 C32 120.6(3) . .
C33 C34 C29 121.5(3) . .
O3 C35 O4 123.3(3) . .
O3 C35 C32 118.0(3) . .
O4 C35 C32 118.7(3) . .
C41 C36 C37 117.2(3) . .
C41 C36 C27 121.0(3) . .
C37 C36 C27 121.7(3) . .
C38 C37 C36 121.3(3) . .
C39 C38 C37 120.9(3) . .
C40 C39 C38 117.8(3) . .
C40 C39 C42 119.6(3) . .
C38 C39 C42 122.5(3) . .
C41 C40 C39 121.3(3) . .
C40 C41 C36 121.5(3) . .
O5 C42 O6 124.1(3) . .
O5 C42 C39 119.7(3) . .
O6 C42 C39 116.2(3) . .
O7 C43 N7 118.0(7) . .
O7 C43 C44 128.0(6) . .
N7 C43 C44 114.0(7) . .
O8 C47 N8 114.7(7) . .
O8 C47 C48 130.8(7) . .
N8 C47 C48 114.2(8) . .
C47 N8 C50 119.3(8) . .
C47 N8 C49 113.1(7) . .
C50 N8 C49 123.8(6) . .
O8' C47' N8' 110.9(15) . .
O8' C47' C49' 137.2(12) . .
N8' C47' C49' 111.5(14) . .
C47' N8' C48' 120.6(15) . .
C47' N8' C50' 121.4(14) . .
C48' N8' C50' 117.7(8) . .
N7' C43' O7 121.8(18) . .
N7' C43' C46 107.9(15) . .
O7 C43' C46 130.1(12) . .
C43' N7' C45 125.5(17) . .
C43' N7' C44 110.3(15) . .
C45 N7' C44 123.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.216(2) 1_756
Cd1 N1 2.242(3) .
Cd1 O3 2.304(3) 1_666
Cd1 N5 2.310(3) 2_777
Cd1 O7 2.430(3) .
Cd1 O4 2.567(3) 1_666
Cd2 N3 2.268(3) .
Cd2 N3 2.268(3) 2_567
Cd2 O1 2.308(2) .
Cd2 O1 2.308(2) 2_567
Cd2 O1W 2.409(3) 2_567
Cd2 O1W 2.409(3) .
N1 C7 1.309(4) .
N1 C8 1.377(5) .
N2 C7 1.352(4) .
N2 C9 1.384(5) .
N2 C2 1.423(4) .
N3 C10 1.305(5) .
N3 C11 1.366(6) .
N4 C10 1.334(5) .
N4 C12 1.364(5) .
N4 C4 1.431(4) .
N5 C13 1.306(4) .
N5 C14 1.377(5) .
N5 Cd1 2.310(3) 2_777
N6 C13 1.357(4) .
N6 C15 1.380(4) .
N6 C6 1.426(4) .
N7 C43 1.394(7) .
N7 C45 1.458(7) .
N7 C46 1.474(7) .
O1 C16 1.273(4) .
O2 C16 1.248(4) .
O3 C35 1.251(5) .
O3 Cd1 2.304(3) 1_444
O4 C35 1.253(5) .
O4 Cd1 2.567(3) 1_444
O5 C42 1.238(5) .
O6 C42 1.253(5) .
O6 Cd1 2.216(2) 1_354
O7 C43 1.240(8) .
O7 C43' 1.256(16) .
C1 C6 1.382(5) .
C1 C2 1.390(5) .
C2 C3 1.385(5) .
C3 C4 1.388(5) .
C4 C5 1.378(5) .
C5 C6 1.387(5) .
C8 C9 1.346(5) .
C11 C12 1.347(6) .
C14 C15 1.343(5) .
C16 C17 1.506(5) .
C17 C22 1.394(5) .
C17 C18 1.396(5) .
C18 C19 1.378(5) .
C19 C20 1.392(5) .
C20 C21 1.390(5) .
C20 C23 1.489(4) .
C21 C22 1.380(5) .
C23 C24 1.391(4) .
C23 C28 1.392(4) .
C24 C25 1.389(5) .
C25 C26 1.392(5) .
C25 C29 1.482(4) .
C26 C27 1.395(5) .
C27 C28 1.393(4) .
C27 C36 1.491(4) .
C29 C34 1.390(5) .
C29 C30 1.397(5) .
C30 C31 1.378(5) .
C31 C32 1.383(5) .
C32 C33 1.392(5) .
C32 C35 1.509(5) .
C33 C34 1.384(5) .
C36 C41 1.384(5) .
C36 C37 1.391(5) .
C37 C38 1.390(5) .
C38 C39 1.383(5) .
C39 C40 1.383(5) .
C39 C42 1.510(5) .
C40 C41 1.382(5) .
C43 C44 1.493(8) .
C44 N7' 1.594(17) .
C45 N7' 1.530(15) .
C46 C43' 1.589(17) .
C47 O8 1.248(10) .
C47 N8 1.380(8) .
C47 C48 1.468(8) .
C49 N8 1.520(7) .
C50 N8 1.445(7) .
C48' N8' 1.557(15) .
C49' C47' 1.496(15) .
C50' N8' 1.601(17) .
C47' O8' 1.222(14) .
C47' N8' 1.233(18) .
C43' N7' 1.20(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
C45 H45B O3 0.96 2.58 3.538(7) 175.9 2_667
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
O5W H5WB O3W 0.85 2.21 2.956(6) 146.6 1_556
O5W H5WA O4W 0.85 2.05 2.887(6) 167.1 .
O4W H4WA O4 0.86 2.15 3.001(5) 173.4 2_566
O4W H4WB O2 0.96 2.02 2.908(5) 153.5 .
O3W H3WB O5 0.84 1.94 2.780(4) 175.1 1_655
O3W H3WA O2W 1.03 1.73 2.745(5) 164.7 .
O2W H2WB O8 1.06 1.69 2.722(5) 162.8 .
O2W H2WA O1 0.97 1.96 2.918(4) 171.2 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
O4W H4WA O4 0.86 2.15 3.001(5) 173.4 2_566
O4W H4WB O2 0.96 2.02 2.908(5) 153.5 .
O3W H3WB O5 0.84 1.94 2.780(4) 175.1 1_655
O3W H3WA O2W 1.03 1.73 2.745(5) 164.7 .
O2W H2WB O8 1.06 1.69 2.722(5) 162.8 .
O2W H2WA O1 0.97 1.96 2.918(4) 171.2 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
O1W H1WA O3W 0.96 2.00 2.876(4) 150.9 2_566
O1W H1WB O2 0.96 1.91 2.711(4) 138.9 2_567
O2W H2WA O1 0.97 1.96 2.918(4) 171.2 2_566
O2W H2WB O8 1.06 1.69 2.722(5) 162.8 .
O3W H3WA O2W 1.03 1.73 2.745(5) 164.7 .
O3W H3WB O5 0.84 1.94 2.780(4) 175.1 1_655
O4W H4WB O2 0.96 2.02 2.908(5) 153.5 .
O4W H4WA O4 0.86 2.15 3.001(5) 173.4 2_566
O5W H5WA O4W 0.85 2.05 2.887(6) 167.1 .
O5W H5WB O3W 0.85 2.21 2.956(6) 146.6 1_556
C1 H1 O5W 0.93 2.52 3.402(6) 159.3 2_677
C15 H15 O4 0.93 2.61 3.509(5) 163.5 2_566
C45 H45B O3 0.96 2.58 3.538(7) 175.9 2_667
C46 H46C O7 0.96 2.08 2.583(6) 110.7 .
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
C6 C1 C2 C3 -0.5(6) .
C6 C1 C2 N2 -178.9(3) .
C7 N2 C2 C3 125.8(4) .
C9 N2 C2 C3 -48.6(5) .
C7 N2 C2 C1 -55.7(5) .
C9 N2 C2 C1 129.9(4) .
C1 C2 C3 C4 -0.4(6) .
N2 C2 C3 C4 178.1(3) .
C2 C3 C4 C5 0.7(6) .
C2 C3 C4 N4 -177.7(3) .
C10 N4 C4 C5 -134.9(4) .
C12 N4 C4 C5 45.9(6) .
C10 N4 C4 C3 43.5(5) .
C12 N4 C4 C3 -135.7(5) .
C3 C4 C5 C6 -0.2(6) .
N4 C4 C5 C6 178.2(3) .
C2 C1 C6 C5 1.0(5) .
C2 C1 C6 N6 177.1(3) .
C4 C5 C6 C1 -0.7(6) .
C4 C5 C6 N6 -176.8(3) .
C13 N6 C6 C1 51.5(5) .
C15 N6 C6 C1 -132.9(4) .
C13 N6 C6 C5 -132.3(4) .
C15 N6 C6 C5 43.3(5) .
C8 N1 C7 N2 -0.2(4) .
Cd1 N1 C7 N2 172.9(2) .
C9 N2 C7 N1 0.5(4) .
C2 N2 C7 N1 -174.7(3) .
C7 N1 C8 C9 -0.2(5) .
Cd1 N1 C8 C9 -174.2(3) .
N1 C8 C9 N2 0.4(5) .
C7 N2 C9 C8 -0.5(5) .
C2 N2 C9 C8 174.8(4) .
C11 N3 C10 N4 0.1(5) .
Cd2 N3 C10 N4 176.2(2) .
C12 N4 C10 N3 0.4(5) .
C4 N4 C10 N3 -179.0(3) .
C10 N3 C11 C12 -0.5(6) .
Cd2 N3 C11 C12 -176.3(4) .
N3 C11 C12 N4 0.8(7) .
C10 N4 C12 C11 -0.7(6) .
C4 N4 C12 C11 178.6(4) .
C14 N5 C13 N6 0.1(4) .
Cd1 N5 C13 N6 173.9(2) 2_777
C15 N6 C13 N5 0.2(4) .
C6 N6 C13 N5 176.5(3) .
C13 N5 C14 C15 -0.4(4) .
Cd1 N5 C14 C15 -175.4(2) 2_777
N5 C14 C15 N6 0.6(4) .
C13 N6 C15 C14 -0.5(4) .
C6 N6 C15 C14 -176.8(3) .
Cd2 O1 C16 O2 -27.5(5) .
Cd2 O1 C16 C17 150.3(2) .
O2 C16 C17 C22 -0.9(5) .
O1 C16 C17 C22 -178.9(3) .
O2 C16 C17 C18 176.1(3) .
O1 C16 C17 C18 -1.8(5) .
C22 C17 C18 C19 1.9(5) .
C16 C17 C18 C19 -175.2(3) .
C17 C18 C19 C20 -1.0(6) .
C18 C19 C20 C21 -0.8(5) .
C18 C19 C20 C23 179.8(3) .
C19 C20 C21 C22 1.6(5) .
C23 C20 C21 C22 -179.0(3) .
C20 C21 C22 C17 -0.6(6) .
C18 C17 C22 C21 -1.2(5) .
C16 C17 C22 C21 176.0(3) .
C21 C20 C23 C24 141.2(3) .
C19 C20 C23 C24 -39.4(5) .
C21 C20 C23 C28 -41.5(5) .
C19 C20 C23 C28 137.9(3) .
C28 C23 C24 C25 0.8(5) .
C20 C23 C24 C25 178.2(3) .
C23 C24 C25 C26 -0.2(5) .
C23 C24 C25 C29 -179.3(3) .
C24 C25 C26 C27 -1.8(5) .
C29 C25 C26 C27 177.2(3) .
C25 C26 C27 C28 3.3(5) .
C25 C26 C27 C36 -172.9(3) .
C24 C23 C28 C27 0.8(5) .
C20 C23 C28 C27 -176.6(3) .
C26 C27 C28 C23 -2.8(5) .
C36 C27 C28 C23 173.4(3) .
C24 C25 C29 C34 -35.4(5) .
C26 C25 C29 C34 145.6(3) .
C24 C25 C29 C30 144.7(4) .
C26 C25 C29 C30 -34.4(5) .
C34 C29 C30 C31 -1.4(6) .
C25 C29 C30 C31 178.5(3) .
C29 C30 C31 C32 1.9(6) .
C30 C31 C32 C33 -0.9(6) .
C30 C31 C32 C35 179.3(4) .
C31 C32 C33 C34 -0.4(5) .
C35 C32 C33 C34 179.3(3) .
C32 C33 C34 C29 0.8(6) .
C30 C29 C34 C33 0.1(5) .
C25 C29 C34 C33 -179.9(3) .
Cd1 O3 C35 O4 -4.0(4) 1_444
Cd1 O3 C35 C32 175.6(3) 1_444
Cd1 O4 C35 O3 3.6(4) 1_444
Cd1 O4 C35 C32 -176.0(3) 1_444
C31 C32 C35 O3 -171.8(3) .
C33 C32 C35 O3 8.5(5) .
C31 C32 C35 O4 7.8(5) .
C33 C32 C35 O4 -172.0(3) .
C28 C27 C36 C41 -27.1(5) .
C26 C27 C36 C41 149.0(4) .
C28 C27 C36 C37 156.9(4) .
C26 C27 C36 C37 -27.0(5) .
C41 C36 C37 C38 -0.5(6) .
C27 C36 C37 C38 175.6(4) .
C36 C37 C38 C39 1.0(7) .
C37 C38 C39 C40 -0.3(6) .
C37 C38 C39 C42 -176.3(4) .
C38 C39 C40 C41 -0.9(6) .
C42 C39 C40 C41 175.2(4) .
C39 C40 C41 C36 1.4(7) .
C37 C36 C41 C40 -0.7(6) .
C27 C36 C41 C40 -176.9(4) .
Cd1 O6 C42 O5 1.7(5) 1_354
Cd1 O6 C42 C39 -177.3(2) 1_354
C40 C39 C42 O5 -155.5(4) .
C38 C39 C42 O5 20.4(6) .
C40 C39 C42 O6 23.6(5) .
C38 C39 C42 O6 -160.5(4) .
Cd1 O7 C43 N7 -106.5(7) .
Cd1 O7 C43 C44 76.1(9) .
C45 N7 C43 O7 -175.0(6) .
C46 N7 C43 O7 -2.0(10) .
C45 N7 C43 C44 2.8(11) .
C46 N7 C43 C44 175.8(6) .
O8 C47 N8 C50 173.7(9) .
C48 C47 N8 C50 -11.2(13) .
O8 C47 N8 C49 14.6(11) .
C48 C47 N8 C49 -170.3(7) .
O8' C47' N8' C48' -2.2(17) .
C49' C47' N8' C48' -176.8(9) .
O8' C47' N8' C50' 171.3(11) .
C49' C47' N8' C50' -3.2(17) .
Cd1 O7 C43' N7' 110.6(13) .
Cd1 O7 C43' C46 -64.8(16) .
O7 C43' N7' C45 178.6(9) .
C46 C43' N7' C45 -5.0(17) .
O7 C43' N7' C44 4.7(17) .
C46 C43' N7' C44 -178.9(8) .
