#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:42:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126487.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_7126487
loop_
_publ_author_name
'Chen, Jing'
'Chao, Meng-Yao'
'Yan Liu, ?'
'Xu, Bo-Wei'
'Zhang, Wen-Hua'
'Young, David J.'
_publ_section_title
;
 An N,N'-diethylformamide solvent-induced conversion cascade within a
 metal-organic framework single crystal.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5877
_journal_page_last               5880
_journal_paper_doi               10.1039/d0cc02420a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C83.5 H62.1 Cd3 N5.1 O13.5'
_chemical_formula_weight         1690.08
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.241(5)
_cell_angle_beta                 110.656(5)
_cell_angle_gamma                117.102(4)
_cell_formula_units_Z            2
_cell_length_a                   16.377(3)
_cell_length_b                   17.024(4)
_cell_length_c                   20.123(4)
_cell_measurement_reflns_used    692
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.91
_cell_volume                     4580.7(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0700
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.207
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1702
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.995
_refine_diff_density_min         -3.815
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         17387
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+149.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2806
_refine_ls_wR_factor_ref         0.2999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12520
_reflns_number_total             17387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02420a2.cif
_cod_data_source_block           CD3-120S
_cod_depositor_comments
'Adding full bibliography for 7126483--7126489.cif.'
_cod_original_cell_volume        4580.8(17)
_cod_original_formula_sum        'C83.50 H62.10 Cd3 N5.10 O13.50'
_cod_database_code               7126487
_publcif_datablock.id            {900f3e82-8494-4516-b57b-0d8cd0e43131}
_shelx_shelxl_version_number     2016/6
_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   0.836
_shelx_estimated_absorpt_t_max   0.896
_publcif_funding_html
;
;
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 0.17958(6) 0.38237(6) 0.55602(6) 0.0336(2) Uani 1 1 d . . . . .
Cd2 Cd 0.27571(7) 0.29291(7) 0.73828(6) 0.0334(2) Uani 1 1 d . . . . .
Cd3 Cd 0.36133(7) 0.20051(7) 0.91942(6) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.0823(6) 0.3392(7) 0.6165(6) 0.0488(16) Uani 1 1 d . . . . .
O2 O 0.1121(6) 0.2479(7) 0.6901(6) 0.0488(16) Uani 1 1 d . . . . .
O3 O -0.8017(8) 0.2668(7) 0.5098(5) 0.051(3) Uani 1 1 d . . . . .
O4 O -0.7120(6) 0.3296(6) 0.6260(5) 0.034(2) Uani 1 1 d . . . . .
O5 O -0.6978(7) -0.4874(6) 0.5425(6) 0.0477(15) Uani 1 1 d . . . . .
O6 O -0.7901(7) -0.4727(6) 0.5914(6) 0.0477(15) Uani 1 1 d . . . . .
O7 O 0.4362(7) 0.3234(8) 0.7875(6) 0.061(3) Uani 1 1 d . . . . .
O8 O 0.4557(8) 0.2268(7) 0.8561(6) 0.052(3) Uani 1 1 d . . . . .
O9 O 1.3363(10) 1.0586(8) 0.9288(10) 0.090(5) Uani 1 1 d . . . . .
O10 O 1.2003(13) 1.0441(9) 0.8433(11) 0.111(6) Uani 1 1 d . . . . .
O11 O 1.2687(7) 0.2673(7) 0.8508(5) 0.045(2) Uani 1 1 d . . . . .
O12 O 1.3812(12) 0.3497(12) 0.9588(7) 0.108(6) Uani 1 1 d . . . . .
N1 N 0.0558(7) 0.3595(7) 0.4469(7) 0.041(3) Uani 1 1 d . . . . .
N2 N -0.4881(8) 0.2557(8) 0.0242(7) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.0065(11) 0.4038(11) 0.4357(9) 0.055(4) Uani 1 1 d . . . . .
H1A H 0.023931 0.446572 0.474288 0.066 Uiso 1 1 calc R U . . .
C2 C -0.0685(10) 0.3925(12) 0.3721(10) 0.058(4) Uani 1 1 d . . . . .
H2A H -0.097700 0.429131 0.366554 0.070 Uiso 1 1 calc R U . . .
C3 C -0.0997(12) 0.3246(12) 0.3161(9) 0.060(4) Uani 1 1 d . . . . .
C4 C -0.0518(14) 0.2749(15) 0.3256(10) 0.075(6) Uani 1 1 d . . . . .
H4A H -0.069442 0.230595 0.288081 0.090 Uiso 1 1 calc R U . . .
C5 C 0.0213(14) 0.2914(13) 0.3905(9) 0.067(5) Uani 1 1 d . . . . .
H5A H 0.050472 0.254605 0.397639 0.081 Uiso 1 1 calc R U . . .
C6 C -0.1860(13) 0.2987(15) 0.2447(10) 0.071(5) Uani 1 1 d . . . . .
H6A H -0.208898 0.245386 0.214101 0.085 Uiso 1 1 calc R U . . .
C7 C -0.2302(11) 0.3451(12) 0.2230(10) 0.063(5) Uani 1 1 d . . . . .
H7A H -0.206861 0.400151 0.251365 0.076 Uiso 1 1 calc R U . . .
C8 C -0.3213(11) 0.3107(14) 0.1508(11) 0.071(5) Uani 1 1 d . . . . .
C9 C -0.3476(14) 0.3695(14) 0.1185(12) 0.084(7) Uani 1 1 d . . . . .
H9A H -0.309310 0.430481 0.139415 0.101 Uiso 1 1 calc R U . . .
C10 C -0.4316(13) 0.3395(13) 0.0541(11) 0.079(6) Uani 1 1 d . . . . .
H10A H -0.447463 0.381347 0.031926 0.095 Uiso 1 1 calc R U . . .
C11 C -0.4680(15) 0.1933(17) 0.0527(10) 0.085(7) Uani 1 1 d . . . . .
H11A H -0.509223 0.132556 0.031535 0.102 Uiso 1 1 calc R U . . .
C12 C -0.3789(14) 0.2245(14) 0.1180(11) 0.072(5) Uani 1 1 d . . . . .
H12A H -0.360967 0.182663 0.138108 0.086 Uiso 1 1 calc R U . . .
C30 C 0.0562(10) 0.2753(10) 0.6493(9) 0.0488(16) Uani 1 1 d . . . . .
C31 C -0.0512(8) 0.2256(8) 0.6382(8) 0.035(3) Uani 1 1 d . . . . .
C32 C -0.1161(9) 0.2535(9) 0.5955(8) 0.043(4) Uani 1 1 d . . . . .
H32A H -0.093374 0.302974 0.574039 0.052 Uiso 1 1 calc R U . . .
C33 C -0.2155(9) 0.2062(10) 0.5855(10) 0.052(4) Uani 1 1 d . . . . .
H33A H -0.259398 0.223722 0.555218 0.062 Uiso 1 1 calc R U . . .
C34 C -0.2534(9) 0.1338(9) 0.6184(9) 0.046(4) Uani 1 1 d . . . . .
C35 C -0.1857(9) 0.1095(10) 0.6618(9) 0.047(4) Uani 1 1 d . . . . .
H35A H -0.206840 0.062437 0.685789 0.057 Uiso 1 1 calc R U . . .
C36 C -0.0877(10) 0.1537(10) 0.6700(9) 0.051(4) Uani 1 1 d . . . . .
H36A H -0.044513 0.134206 0.698239 0.061 Uiso 1 1 calc R U . . .
C37 C -0.7332(9) 0.2770(8) 0.5698(8) 0.036(3) Uani 1 1 d . . . . .
C38 C -0.6782(9) 0.2274(8) 0.5729(8) 0.035(3) Uani 1 1 d . . . . .
C39 C -0.7191(9) 0.1483(8) 0.5252(8) 0.037(3) Uani 1 1 d . . . . .
H39A H -0.783155 0.125389 0.489297 0.044 Uiso 1 1 calc R U . . .
C40 C -0.6665(9) 0.1019(8) 0.5297(8) 0.041(3) Uani 1 1 d . . . . .
H40A H -0.695941 0.047801 0.497805 0.049 Uiso 1 1 calc R U . . .
C41 C -0.5690(9) 0.1372(8) 0.5826(8) 0.038(3) Uani 1 1 d . . . . .
C42 C -0.5284(9) 0.2164(8) 0.6315(9) 0.042(4) Uani 1 1 d . . . . .
H42A H -0.464375 0.239198 0.667401 0.051 Uiso 1 1 calc R U . . .
C43 C -0.5811(10) 0.2624(9) 0.6279(8) 0.041(3) Uani 1 1 d . . . . .
H43A H -0.553038 0.315169 0.661090 0.049 Uiso 1 1 calc R U . . .
C44 C -0.7192(10) -0.4366(9) 0.5699(9) 0.0477(15) Uani 1 1 d . . . . .
C45 C -0.6626(9) -0.3379(8) 0.5766(8) 0.035(3) Uani 1 1 d . . . . .
C46 C -0.5874(11) -0.3002(9) 0.5526(9) 0.047(4) Uani 1 1 d . . . . .
H46A H -0.569657 -0.336781 0.533241 0.056 Uiso 1 1 calc R U . . .
C47 C -0.5373(9) -0.2083(8) 0.5569(8) 0.042(3) Uani 1 1 d . . . . .
H47A H -0.486286 -0.183619 0.540248 0.050 Uiso 1 1 calc R U . . .
C48 C -0.5622(9) -0.1521(8) 0.5859(8) 0.036(3) Uani 1 1 d . . . . .
C49 C -0.6373(10) -0.1909(8) 0.6112(9) 0.046(4) Uani 1 1 d . . . . .
H49A H -0.653971 -0.154622 0.632047 0.055 Uiso 1 1 calc R U . . .
C50 C -0.6863(10) -0.2803(8) 0.6059(9) 0.0477(15) Uani 1 1 d . . . . .
H50A H -0.737655 -0.304924 0.622147 0.057 Uiso 1 1 calc R U . . .
C51 C -0.3601(9) 0.0848(8) 0.6074(8) 0.0374(18) Uani 1 1 d . . . . .
C52 C -0.4136(9) 0.1311(8) 0.6015(8) 0.0374(18) Uani 1 1 d . . . . .
H52A H -0.380668 0.193367 0.606143 0.045 Uiso 1 1 calc R U . . .
C53 C -0.5151(9) 0.0863(8) 0.5887(8) 0.0374(18) Uani 1 1 d . . . . .
C54 C -0.5611(9) -0.0049(8) 0.5818(8) 0.039(3) Uani 1 1 d . . . . .
H54A H -0.629083 -0.036036 0.571936 0.047 Uiso 1 1 calc R U . . .
C55 C -0.5100(9) -0.0535(8) 0.5888(9) 0.041(3) Uani 1 1 d . . . . .
C56 C -0.4093(10) -0.0058(8) 0.6023(8) 0.040(3) Uani 1 1 d . . . . .
H56A H -0.373870 -0.036995 0.608130 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4861(11) 0.2936(11) 0.8289(8) 0.048(4) Uani 1 1 d . . . . .
C58 C 0.5971(10) 0.3427(10) 0.8438(8) 0.041(3) Uani 1 1 d . . . . .
C59 C 0.6618(12) 0.3109(13) 0.8834(9) 0.059(4) Uani 1 1 d . . . . .
H59A H 0.636941 0.257667 0.900245 0.070 Uiso 1 1 calc R U . . .
C60 C 0.7623(11) 0.3591(10) 0.8971(9) 0.050(4) Uani 1 1 d . . . . .
H60A H 0.804182 0.336238 0.921127 0.060 Uiso 1 1 calc R U . . .
C61 C 0.8020(10) 0.4406(9) 0.8757(9) 0.045(4) Uani 1 1 d . . . . .
C62 C 0.7390(10) 0.4720(11) 0.8388(9) 0.049(4) Uani 1 1 d . . . . .
H62A H 0.765086 0.527057 0.824654 0.059 Uiso 1 1 calc R U . . .
C63 C 0.6366(11) 0.4236(12) 0.8220(9) 0.056(4) Uani 1 1 d . . . . .
H63A H 0.594995 0.445792 0.796034 0.068 Uiso 1 1 calc R U . . .
C64 C 1.249(2) 1.0137(16) 0.8876(15) 0.092(7) Uani 1 1 d . . . . .
C65 C 1.2007(14) 0.9164(11) 0.8943(11) 0.066(5) Uani 1 1 d . . . . .
C66 C 1.0973(13) 0.8609(11) 0.8545(10) 0.060(4) Uani 1 1 d . . . . .
H66A H 1.059407 0.884032 0.824641 0.072 Uiso 1 1 calc R U . . .
C67 C 1.0527(12) 0.7714(10) 0.8603(10) 0.057(4) Uani 1 1 d . . . . .
H67A H 0.984282 0.735447 0.833646 0.069 Uiso 1 1 calc R U . . .
C68 C 1.1059(12) 0.7322(11) 0.9045(9) 0.053(4) Uani 1 1 d . . . . .
C69 C 1.2078(13) 0.7895(11) 0.9442(10) 0.064(5) Uani 1 1 d . . . . .
H69A H 1.246469 0.767768 0.975210 0.077 Uiso 1 1 calc R U . . .
C70 C 1.2509(13) 0.8776(10) 0.9377(10) 0.063(5) Uani 1 1 d . . . . .
H70A H 1.319133 0.913631 0.964743 0.076 Uiso 1 1 calc R U . . .
C71 C 1.3038(12) 0.3294(12) 0.9073(9) 0.054(4) Uani 1 1 d . . . . .
C72 C 1.2418(12) 0.3723(11) 0.9059(8) 0.051(4) Uani 1 1 d . . . . .
C73 C 1.2796(13) 0.4421(13) 0.9629(10) 0.069(5) Uani 1 1 d . . . . .
H73A H 1.342568 0.462915 0.999809 0.082 Uiso 1 1 calc R U . . .
C74 C 1.2199(13) 0.4798(12) 0.9626(10) 0.063(5) Uani 1 1 d . . . . .
H74A H 1.244056 0.525643 1.001212 0.075 Uiso 1 1 calc R U . . .
C75 C 1.1281(13) 0.4535(13) 0.9092(9) 0.059(4) Uani 1 1 d . . . . .
C76 C 1.0913(12) 0.3828(12) 0.8532(9) 0.056(4) Uani 1 1 d . . . . .
H76A H 1.027842 0.361522 0.816833 0.067 Uiso 1 1 calc R U . . .
C77 C 1.1493(11) 0.3435(10) 0.8514(9) 0.050(4) Uani 1 1 d . . . . .
H77A H 1.124940 0.297461 0.812973 0.060 Uiso 1 1 calc R U . . .
C78 C 0.9091(10) 0.4911(9) 0.8895(9) 0.048(4) Uani 1 1 d . . . . .
C79 C 0.9575(10) 0.5835(10) 0.8965(9) 0.046(4) Uani 1 1 d . . . . .
H79A H 0.921405 0.613126 0.895327 0.056 Uiso 1 1 calc R U . . .
C80 C 1.0581(11) 0.6361(10) 0.9052(9) 0.050(4) Uani 1 1 d . . . . .
C81 C 1.1122(11) 0.5904(11) 0.9120(9) 0.055(4) Uani 1 1 d . . . . .
H81A H 1.179356 0.622393 0.919433 0.066 Uiso 1 1 calc R U . . .
C82 C 1.0666(11) 0.4970(11) 0.9077(9) 0.051(4) Uani 1 1 d . . . . .
C83 C 0.9665(11) 0.4484(11) 0.8960(9) 0.053(4) Uani 1 1 d . . . . .
H83A H 0.936773 0.386278 0.892292 0.063 Uiso 1 1 calc R U . . .
N3 N 0.3619(12) 0.4506(10) 0.7815(8) 0.067(4) Uani 1 1 d . U . . .
N4 N 0.755(2) 1.0867(15) 0.8662(14) 0.118(7) Uani 1 1 d . U . . .
C13 C 0.4499(13) 0.4895(12) 0.8408(11) 0.067(4) Uani 1 1 d . U . . .
H13A H 0.465537 0.452863 0.871172 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5181(15) 0.5817(13) 0.8584(13) 0.082(5) Uani 1 1 d . U . . .
H14A H 0.577517 0.604780 0.899460 0.099 Uiso 1 1 calc R U . . .
C15 C 0.4978(17) 0.6388(13) 0.8152(11) 0.074(5) Uani 1 1 d . U . . .
C16 C 0.4100(19) 0.6003(15) 0.7540(11) 0.090(6) Uani 1 1 d . U . . .
H16A H 0.394988 0.635101 0.721304 0.108 Uiso 1 1 calc R U . . .
C17 C 0.3409(17) 0.5042(14) 0.7412(11) 0.081(5) Uani 1 1 d . U . . .
H17A H 0.278988 0.479862 0.702492 0.097 Uiso 1 1 calc R U . . .
C18 C 0.5656(19) 0.7360(15) 0.8385(13) 0.095(6) Uani 1 1 d . U . . .
H18A H 0.616516 0.754947 0.884483 0.114 Uiso 1 1 calc R U . . .
C19 C 0.564(2) 0.7986(16) 0.8034(15) 0.116(8) Uani 1 1 d . U . . .
H19A H 0.516769 0.777101 0.755745 0.139 Uiso 1 1 calc R U . . .
C20 C 0.616(2) 0.8892(16) 0.8220(15) 0.106(6) Uani 1 1 d . U . . .
C21 C 0.691(2) 0.9354(17) 0.8938(16) 0.108(6) Uani 1 1 d . U . . .
H21A H 0.695882 0.901911 0.929916 0.129 Uiso 1 1 calc R U . . .
C22 C 0.757(2) 1.0304(18) 0.9122(18) 0.121(8) Uani 1 1 d . U . . .
H22A H 0.803830 1.054817 0.959601 0.145 Uiso 1 1 calc R U . . .
C23 C 0.689(2) 1.0437(18) 0.8003(17) 0.121(8) Uani 1 1 d . U . . .
H23A H 0.682544 1.077940 0.764864 0.145 Uiso 1 1 calc R U . . .
C24 C 0.629(2) 0.9535(16) 0.7800(17) 0.123(8) Uani 1 1 d . U . . .
H24A H 0.591554 0.931987 0.730541 0.148 Uiso 1 1 calc R U . . .
O13 O 0.2487(14) 0.1747(15) 0.9766(14) 0.068(4) Uani 0.5 1 d D . P . .
N5 N 0.0905(15) 0.1420(18) 0.9583(14) 0.068(4) Uani 0.5 1 d D . P . .
C25 C 0.1599(16) 0.152(2) 0.9360(16) 0.068(4) Uani 0.5 1 d D . P . .
H25A H 0.142160 0.141024 0.886278 0.081 Uiso 0.5 1 calc R U P . .
C26 C 0.172(2) 0.2664(17) 1.069(2) 0.068(4) Uani 0.5 1 d D . P . .
H26A H 0.180322 0.271646 1.119152 0.101 Uiso 0.5 1 calc R U P . .
H26B H 0.236365 0.293246 1.066938 0.101 Uiso 0.5 1 calc R U P . .
H26C H 0.136412 0.296770 1.044951 0.101 Uiso 0.5 1 calc R U P . .
C27 C 0.113(2) 0.1676(17) 1.0330(16) 0.068(4) Uani 0.5 1 d D . P . .
H27A H 0.149180 0.138451 1.060398 0.081 Uiso 0.5 1 calc R U P . .
H27B H 0.049829 0.141955 1.038543 0.081 Uiso 0.5 1 calc R U P . .
C28 C -0.015(2) 0.2144(19) 0.953(2) 0.068(4) Uani 0.5 1 d D . P . .
H28A H -0.082343 0.202992 0.926753 0.101 Uiso 0.5 1 calc R U P . .
H28B H -0.000733 0.218976 1.003578 0.101 Uiso 0.5 1 calc R U P . .
H28C H 0.030672 0.269683 0.944515 0.101 Uiso 0.5 1 calc R U P . .
C29 C -0.0038(18) 0.1364(19) 0.926(2) 0.068(4) Uani 0.5 1 d D . P . .
H29A H -0.052436 0.081019 0.932995 0.081 Uiso 0.5 1 calc R U P . .
H29B H -0.021145 0.131542 0.874146 0.081 Uiso 0.5 1 calc R U P . .
O2W O 0.240(6) 0.148(5) 0.698(5) 0.124(17) Uani 0.4 1 d . U P . .
O14 O 0.228(3) 0.1454(17) 0.713(2) 0.082(9) Uani 0.6 1 d D U P . .
N6 N 0.124(3) 0.0011(19) 0.642(2) 0.175(14) Uani 0.6 1 d D U P . .
C84 C 0.204(3) 0.083(2) 0.665(3) 0.148(14) Uani 0.6 1 d D U P . .
H84A H 0.252805 0.065259 0.693150 0.178 Uiso 0.6 1 calc R U P . .
C85 C 0.076(5) -0.091(3) 0.515(2) 0.23(3) Uani 0.6 1 d D U P . .
H85A H 0.083499 -0.139238 0.498326 0.346 Uiso 0.6 1 calc R U P . .
H85B H 0.006036 -0.108851 0.497336 0.346 Uiso 0.6 1 calc R U P . .
H85C H 0.109117 -0.038824 0.496509 0.346 Uiso 0.6 1 calc R U P . .
C86 C 0.122(3) -0.0684(18) 0.598(2) 0.143(14) Uani 0.6 1 d D U P . .
H86A H 0.088983 -0.123908 0.613550 0.171 Uiso 0.6 1 calc R U P . .
H86B H 0.191085 -0.054545 0.612732 0.171 Uiso 0.6 1 calc R U P . .
C87 C 0.011(2) 0.051(3) 0.5519(16) 0.136(16) Uani 0.6 1 d D U P . .
H87A H -0.058152 0.035629 0.530297 0.204 Uiso 0.6 1 calc R U P . .
H87B H 0.050606 0.111852 0.578191 0.204 Uiso 0.6 1 calc R U P . .
H87C H 0.032500 0.044321 0.514576 0.204 Uiso 0.6 1 calc R U P . .
C88 C 0.023(3) -0.013(3) 0.604(3) 0.159(14) Uani 0.6 1 d D U P . .
H88B H -0.000983 -0.006829 0.640239 0.191 Uiso 0.6 1 calc R U P . .
H88A H -0.019031 -0.074146 0.576826 0.191 Uiso 0.6 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
O1 Cd1 N1 95.5(4) . . ?
O1 Cd1 O5 139.9(4) . 1_665 ?
N1 Cd1 O5 96.0(4) . 1_665 ?
O1 Cd1 O6 85.6(4) . 1_665 ?
N1 Cd1 O6 92.7(4) . 1_665 ?
O5 Cd1 O6 55.6(3) 1_665 1_665 ?
O1 Cd1 O3 114.4(4) . 1_655 ?
N1 Cd1 O3 90.3(4) . 1_655 ?
O5 Cd1 O3 103.9(4) 1_665 1_655 ?
O6 Cd1 O3 159.5(4) 1_665 1_655 ?
O1 Cd1 O4 95.2(3) . 1_655 ?
N1 Cd1 O4 145.7(4) . 1_655 ?
O5 Cd1 O4 96.5(3) 1_665 1_655 ?
O6 Cd1 O4 120.6(3) 1_665 1_655 ?
O3 Cd1 O4 55.7(3) 1_655 1_655 ?
O1 Cd1 C44 113.1(4) . 1_665 ?
N1 Cd1 C44 94.8(4) . 1_665 ?
O5 Cd1 C44 27.6(4) 1_665 1_665 ?
O6 Cd1 C44 28.0(4) 1_665 1_665 ?
O3 Cd1 C44 131.5(4) 1_655 1_665 ?
O4 Cd1 C44 110.6(4) 1_655 1_665 ?
O1 Cd1 C37 108.4(4) . 1_655 ?
N1 Cd1 C37 118.0(4) . 1_655 ?
O5 Cd1 C37 99.6(4) 1_665 1_655 ?
O6 Cd1 C37 143.8(4) 1_665 1_655 ?
O3 Cd1 C37 27.8(4) 1_655 1_655 ?
O4 Cd1 C37 28.0(4) 1_655 1_655 ?
C44 Cd1 C37 123.2(4) 1_665 1_655 ?
O2 Cd2 O7 174.1(4) . . ?
O2 Cd2 O14 85.5(11) . . ?
O7 Cd2 O14 88.8(11) . . ?
O2 Cd2 O2W 89(2) . . ?
O7 Cd2 O2W 85(2) . . ?
O14 Cd2 O2W 10(3) . . ?
O2 Cd2 O11 90.2(4) . 1_455 ?
O7 Cd2 O11 87.8(4) . 1_455 ?
O14 Cd2 O11 86.0(10) . 1_455 ?
O2W Cd2 O11 95(2) . 1_455 ?
O2 Cd2 N3 107.5(5) . . ?
O7 Cd2 N3 78.1(5) . . ?
O14 Cd2 N3 166.6(12) . . ?
O2W Cd2 N3 162(2) . . ?
O11 Cd2 N3 90.6(5) 1_455 . ?
O2 Cd2 O4 90.7(3) . 1_655 ?
O7 Cd2 O4 91.6(3) . 1_655 ?
O14 Cd2 O4 97.7(10) . 1_655 ?
O2W Cd2 O4 88(2) . 1_655 ?
O11 Cd2 O4 176.2(3) 1_455 1_655 ?
N3 Cd2 O4 85.6(4) . 1_655 ?
O8 Cd3 O9 95.3(5) . 1_445 ?
O8 Cd3 N2 86.3(4) . 1_656 ?
O9 Cd3 N2 88.2(5) 1_445 1_656 ?
O8 Cd3 O11 95.3(4) . 1_455 ?
O9 Cd3 O11 137.1(5) 1_445 1_455 ?
N2 Cd3 O11 133.8(4) 1_656 1_455 ?
O8 Cd3 O13 174.1(6) . . ?
O9 Cd3 O13 87.6(6) 1_445 . ?
N2 Cd3 O13 99.0(7) 1_656 . ?
O11 Cd3 O13 79.1(6) 1_455 . ?
O8 Cd3 O12 105.6(5) . 1_455 ?
O9 Cd3 O12 155.8(6) 1_445 1_455 ?
N2 Cd3 O12 81.2(4) 1_656 1_455 ?
O11 Cd3 O12 53.9(4) 1_455 1_455 ?
O13 Cd3 O12 72.7(7) . 1_455 ?
O8 Cd3 C71 107.1(4) . 1_455 ?
O9 Cd3 C71 153.1(5) 1_445 1_455 ?
N2 Cd3 C71 107.4(5) 1_656 1_455 ?
O11 Cd3 C71 28.6(4) 1_455 1_455 ?
O13 Cd3 C71 68.8(6) . 1_455 ?
O12 Cd3 C71 26.3(4) 1_455 1_455 ?
C30 O1 Cd1 133.6(9) . . ?
C30 O2 Cd2 136.6(9) . . ?
C37 O3 Cd1 92.1(8) . 1_455 ?
C37 O4 Cd1 91.2(7) . 1_455 ?
C37 O4 Cd2 128.4(8) . 1_455 ?
Cd1 O4 Cd2 116.1(3) 1_455 1_455 ?
C44 O5 Cd1 93.9(8) . 1_445 ?
C44 O6 Cd1 92.4(8) . 1_445 ?
C57 O7 Cd2 138.1(10) . . ?
C57 O8 Cd3 125.6(9) . . ?
C64 O9 Cd3 101.0(14) . 1_665 ?
C71 O11 Cd2 125.9(10) . 1_655 ?
C71 O11 Cd3 91.6(8) . 1_655 ?
Cd2 O11 Cd3 117.4(4) 1_655 1_655 ?
C71 O12 Cd3 88.0(11) . 1_655 ?
C1 N1 C5 115.1(13) . . ?
C1 N1 Cd1 122.8(10) . . ?
C5 N1 Cd1 121.8(10) . . ?
C10 N2 C11 121.5(16) . . ?
C10 N2 Cd3 123.2(11) . 1_454 ?
C11 N2 Cd3 115.3(12) . 1_454 ?
N1 C1 C2 125.4(15) . . ?
N1 C1 H1A 117.3 . . ?
C2 C1 H1A 117.3 . . ?
C1 C2 C3 117.7(15) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C3 C2 119.1(15) . . ?
C4 C3 C6 116.3(16) . . ?
C2 C3 C6 124.5(16) . . ?
C5 C4 C3 118.5(18) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 N1 123.9(16) . . ?
C4 C5 H5A 118.0 . . ?
N1 C5 H5A 118.0 . . ?
C7 C6 C3 124(2) . . ?
C7 C6 H6A 117.8 . . ?
C3 C6 H6A 117.8 . . ?
C6 C7 C8 120.5(19) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C12 C8 C9 116.9(17) . . ?
C12 C8 C7 123.9(18) . . ?
C9 C8 C7 119.2(18) . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 122.1(19) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C12 117(2) . . ?
N2 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
C8 C12 C11 122.6(18) . . ?
C8 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
O1 C30 O2 126.2(12) . . ?
O1 C30 C31 117.5(13) . . ?
O2 C30 C31 116.3(13) . . ?
C36 C31 C32 118.6(11) . . ?
C36 C31 C30 122.1(12) . . ?
C32 C31 C30 119.3(12) . . ?
C31 C32 C33 118.4(12) . . ?
C31 C32 H32A 120.8 . . ?
C33 C32 H32A 120.8 . . ?
C32 C33 C34 123.6(13) . . ?
C32 C33 H33A 118.2 . . ?
C34 C33 H33A 118.2 . . ?
C35 C34 C33 116.0(12) . . ?
C35 C34 C51 121.5(13) . . ?
C33 C34 C51 122.5(12) . . ?
C36 C35 C34 121.1(13) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C31 122.3(13) . . ?
C35 C36 H36A 118.9 . . ?
C31 C36 H36A 118.9 . . ?
O3 C37 O4 120.5(11) . . ?
O3 C37 C38 118.5(12) . . ?
O4 C37 C38 120.9(12) . . ?
O3 C37 Cd1 60.1(6) . 1_455 ?
O4 C37 Cd1 60.8(6) . 1_455 ?
C38 C37 Cd1 172.9(10) . 1_455 ?
C39 C38 C43 119.8(11) . . ?
C39 C38 C37 122.2(11) . . ?
C43 C38 C37 118.0(11) . . ?
C38 C39 C40 121.3(11) . . ?
C38 C39 H39A 119.3 . . ?
C40 C39 H39A 119.3 . . ?
C39 C40 C41 119.6(11) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C42 C41 C40 118.9(11) . . ?
C42 C41 C53 121.6(12) . . ?
C40 C41 C53 119.3(12) . . ?
C41 C42 C43 121.7(12) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C42 C43 C38 118.6(12) . . ?
C42 C43 H43A 120.7 . . ?
C38 C43 H43A 120.7 . . ?
O5 C44 O6 118.1(11) . . ?
O5 C44 C45 120.3(12) . . ?
O6 C44 C45 121.7(12) . . ?
O5 C44 Cd1 58.5(6) . 1_445 ?
O6 C44 Cd1 59.6(6) . 1_445 ?
C45 C44 Cd1 178.7(10) . 1_445 ?
C46 C45 C50 117.8(11) . . ?
C46 C45 C44 121.1(12) . . ?
C50 C45 C44 121.1(11) . . ?
C45 C46 C47 120.6(13) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C46 C47 C48 120.8(12) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C49 C48 C47 118.0(11) . . ?
C49 C48 C55 121.2(11) . . ?
C47 C48 C55 120.8(11) . . ?
C50 C49 C48 120.6(12) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 C45 122.1(13) . . ?
C49 C50 H50A 119.0 . . ?
C45 C50 H50A 119.0 . . ?
C56 C51 C52 117.9(11) . . ?
C56 C51 C34 121.5(11) . . ?
C52 C51 C34 120.5(11) . . ?
C53 C52 C51 121.7(11) . . ?
C53 C52 H52A 119.1 . . ?
C51 C52 H52A 119.1 . . ?
C54 C53 C52 117.6(11) . . ?
C54 C53 C41 122.1(11) . . ?
C52 C53 C41 120.2(11) . . ?
C53 C54 C55 122.4(11) . . ?
C53 C54 H54A 118.8 . . ?
C55 C54 H54A 118.8 . . ?
C56 C55 C54 117.7(11) . . ?
C56 C55 C48 122.1(11) . . ?
C54 C55 C48 120.1(11) . . ?
C51 C56 C55 122.6(11) . . ?
C51 C56 H56A 118.7 . . ?
C55 C56 H56A 118.7 . . ?
O7 C57 O8 127.6(14) . . ?
O7 C57 C58 115.1(15) . . ?
O8 C57 C58 117.2(14) . . ?
C63 C58 C59 118.9(14) . . ?
C63 C58 C57 119.1(13) . . ?
C59 C58 C57 121.9(15) . . ?
C60 C59 C58 119.7(17) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
C61 C60 C59 121.3(15) . . ?
C61 C60 H60A 119.4 . . ?
C59 C60 H60A 119.4 . . ?
C62 C61 C60 118.6(13) . . ?
C62 C61 C78 120.3(14) . . ?
C60 C61 C78 121.1(13) . . ?
C61 C62 C63 121.5(15) . . ?
C61 C62 H62A 119.2 . . ?
C63 C62 H62A 119.2 . . ?
C58 C63 C62 119.9(14) . . ?
C58 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
O9 C64 O10 124(2) . . ?
O9 C64 C65 114(2) . . ?
O10 C64 C65 121(2) . . ?
C70 C65 C66 116.7(16) . . ?
C70 C65 C64 124.2(18) . . ?
C66 C65 C64 119.0(17) . . ?
C67 C66 C65 119.4(16) . . ?
C67 C66 H66A 120.3 . . ?
C65 C66 H66A 120.3 . . ?
C66 C67 C68 123.1(16) . . ?
C66 C67 H67A 118.5 . . ?
C68 C67 H67A 118.5 . . ?
C69 C68 C67 116.1(15) . . ?
C69 C68 C80 122.1(14) . . ?
C67 C68 C80 121.7(15) . . ?
C70 C69 C68 120.2(16) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C65 C70 C69 124.6(17) . . ?
C65 C70 H70A 117.7 . . ?
C69 C70 H70A 117.7 . . ?
O12 C71 O11 122.1(14) . . ?
O12 C71 C72 121.5(15) . . ?
O11 C71 C72 116.3(13) . . ?
O12 C71 Cd3 65.7(9) . 1_655 ?
O11 C71 Cd3 59.8(7) . 1_655 ?
C72 C71 Cd3 158.7(12) . 1_655 ?
C77 C72 C73 120.2(13) . . ?
C77 C72 C71 122.0(14) . . ?
C73 C72 C71 117.7(14) . . ?
C72 C73 C74 117.5(16) . . ?
C72 C73 H73A 121.2 . . ?
C74 C73 H73A 121.2 . . ?
C75 C74 C73 123.9(16) . . ?
C75 C74 H74A 118.1 . . ?
C73 C74 H74A 118.1 . . ?
C74 C75 C76 117.5(13) . . ?
C74 C75 C82 123.5(16) . . ?
C76 C75 C82 119.0(14) . . ?
C75 C76 C77 120.2(14) . . ?
C75 C76 H76A 119.9 . . ?
C77 C76 H76A 119.9 . . ?
C72 C77 C76 120.6(14) . . ?
C72 C77 H77A 119.7 . . ?
C76 C77 H77A 119.7 . . ?
C79 C78 C83 116.9(13) . . ?
C79 C78 C61 120.9(12) . . ?
C83 C78 C61 122.2(13) . . ?
C78 C79 C80 124.4(13) . . ?
C78 C79 H79A 117.8 . . ?
C80 C79 H79A 117.8 . . ?
C81 C80 C79 116.3(14) . . ?
C81 C80 C68 119.3(14) . . ?
C79 C80 C68 124.3(13) . . ?
C80 C81 C82 120.8(14) . . ?
C80 C81 H81A 119.6 . . ?
C82 C81 H81A 119.6 . . ?
C83 C82 C81 120.3(13) . . ?
C83 C82 C75 122.8(15) . . ?
C81 C82 C75 116.7(14) . . ?
C82 C83 C78 121.2(14) . . ?
C82 C83 H83A 119.4 . . ?
C78 C83 H83A 119.4 . . ?
C17 N3 C13 116.8(17) . . ?
C17 N3 Cd2 121.3(14) . . ?
C13 N3 Cd2 119.9(11) . . ?
C23 N4 C22 112(3) . . ?
N3 C13 C14 123.3(17) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 120(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 117(2) . . ?
C16 C15 C18 123(2) . . ?
C14 C15 C18 119(2) . . ?
C15 C16 C17 119.0(19) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N3 C17 C16 123(2) . . ?
N3 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
C19 C18 C15 128(2) . . ?
C19 C18 H18A 115.8 . . ?
C15 C18 H18A 115.8 . . ?
C18 C19 C20 133(3) . . ?
C18 C19 H19A 113.6 . . ?
C20 C19 H19A 113.6 . . ?
C19 C20 C24 131(3) . . ?
C19 C20 C21 122(2) . . ?
C24 C20 C21 106(3) . . ?
C22 C21 C20 123(3) . . ?
C22 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
N4 C22 C21 125(3) . . ?
N4 C22 H22A 117.6 . . ?
C21 C22 H22A 117.6 . . ?
N4 C23 C24 125(3) . . ?
N4 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C23 C24 C20 129(3) . . ?
C23 C24 H24A 115.4 . . ?
C20 C24 H24A 115.4 . . ?
C25 O13 Cd3 116.9(18) . . ?
C25 N5 C29 135(2) . . ?
C25 N5 C27 122(2) . . ?
C29 N5 C27 100(2) . . ?
O13 C25 N5 125(2) . . ?
O13 C25 H25A 117.5 . . ?
N5 C25 H25A 117.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C26 120(3) . . ?
N5 C27 H27A 107.3 . . ?
C26 C27 H27A 107.3 . . ?
N5 C27 H27B 107.3 . . ?
C26 C27 H27B 107.3 . . ?
H27A C27 H27B 106.9 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C28 117(3) . . ?
N5 C29 H29A 108.0 . . ?
C28 C29 H29A 108.0 . . ?
N5 C29 H29B 108.0 . . ?
C28 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C84 O2W Cd2 161(9) . . ?
C84 O14 Cd2 144(4) . . ?
C84 N6 C86 120(3) . . ?
C84 N6 C88 122(3) . . ?
C86 N6 C88 101(3) . . ?
O2W C84 O14 18(6) . . ?
O2W C84 N6 147(6) . . ?
O14 C84 N6 130(3) . . ?
O2W C84 H84A 96.8 . . ?
O14 C84 H84A 96.8 . . ?
N6 C84 H84A 96.8 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N6 C86 C85 125(4) . . ?
N6 C86 H86A 106.1 . . ?
C85 C86 H86A 106.1 . . ?
N6 C86 H86B 106.1 . . ?
C85 C86 H86B 106.1 . . ?
H86A C86 H86B 106.3 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C88 C87 117(4) . . ?
N6 C88 H88B 108.1 . . ?
C87 C88 H88B 108.1 . . ?
N6 C88 H88A 108.1 . . ?
C87 C88 H88A 108.1 . . ?
H88B C88 H88A 107.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.206(9) . ?
Cd1 N1 2.284(11) . ?
Cd1 O5 2.315(9) 1_665 ?
Cd1 O6 2.338(9) 1_665 ?
Cd1 O3 2.360(9) 1_655 ?
Cd1 O4 2.375(8) 1_655 ?
Cd1 C44 2.709(13) 1_665 ?
Cd1 C37 2.720(12) 1_655 ?
Cd2 O2 2.235(9) . ?
Cd2 O7 2.253(10) . ?
Cd2 O14 2.26(2) . ?
Cd2 O2W 2.33(7) . ?
Cd2 O11 2.340(10) 1_455 ?
Cd2 N3 2.371(15) . ?
Cd2 O4 2.400(9) 1_655 ?
Cd3 O8 2.230(11) . ?
Cd3 O9 2.279(13) 1_445 ?
Cd3 N2 2.369(12) 1_656 ?
Cd3 O11 2.368(9) 1_455 ?
Cd3 O13 2.38(2) . ?
Cd3 O12 2.497(14) 1_455 ?
Cd3 C71 2.737(16) 1_455 ?
O1 C30 1.258(17) . ?
O2 C30 1.263(17) . ?
O3 C37 1.269(16) . ?
O4 C37 1.278(16) . ?
O5 C44 1.257(16) . ?
O6 C44 1.274(16) . ?
O7 C57 1.232(19) . ?
O8 C57 1.235(19) . ?
O9 C64 1.22(3) . ?
O10 C64 1.25(3) . ?
O11 C71 1.310(19) . ?
O12 C71 1.212(19) . ?
N1 C1 1.303(18) . ?
N1 C5 1.38(2) . ?
N2 C10 1.28(2) . ?
N2 C11 1.32(2) . ?
C1 C2 1.36(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.37(2) . ?
C3 C6 1.50(2) . ?
C4 C5 1.34(2) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.28(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.53(2) . ?
C7 H7A 0.9300 . ?
C8 C12 1.33(3) . ?
C8 C9 1.35(3) . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.44(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C30 C31 1.492(16) . ?
C31 C36 1.369(19) . ?
C31 C32 1.384(18) . ?
C32 C33 1.383(17) . ?
C32 H32A 0.9300 . ?
C33 C34 1.39(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.378(19) . ?
C34 C51 1.482(16) . ?
C35 C36 1.372(18) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.478(16) . ?
C38 C39 1.377(17) . ?
C38 C43 1.413(18) . ?
C39 C40 1.392(17) . ?
C39 H39A 0.9300 . ?
C40 C41 1.403(18) . ?
C40 H40A 0.9300 . ?
C41 C42 1.392(18) . ?
C41 C53 1.472(16) . ?
C42 C43 1.392(16) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C45 1.481(16) . ?
C45 C46 1.365(18) . ?
C45 C50 1.401(18) . ?
C46 C47 1.382(17) . ?
C46 H46A 0.9300 . ?
C47 C48 1.393(18) . ?
C47 H47A 0.9300 . ?
C48 C49 1.383(18) . ?
C48 C55 1.485(16) . ?
C49 C50 1.341(17) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C56 1.360(16) . ?
C51 C52 1.399(16) . ?
C52 C53 1.398(16) . ?
C52 H52A 0.9300 . ?
C53 C54 1.363(16) . ?
C54 C55 1.398(17) . ?
C54 H54A 0.9300 . ?
C55 C56 1.383(17) . ?
C56 H56A 0.9300 . ?
C57 C58 1.523(19) . ?
C58 C63 1.38(2) . ?
C58 C59 1.41(2) . ?
C59 C60 1.38(2) . ?
C59 H59A 0.9300 . ?
C60 C61 1.38(2) . ?
C60 H60A 0.9300 . ?
C61 C62 1.37(2) . ?
C61 C78 1.475(18) . ?
C62 C63 1.39(2) . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 C65 1.51(3) . ?
C65 C70 1.37(2) . ?
C65 C66 1.41(2) . ?
C66 C67 1.38(2) . ?
C66 H66A 0.9300 . ?
C67 C68 1.41(2) . ?
C67 H67A 0.9300 . ?
C68 C69 1.39(2) . ?
C68 C80 1.46(2) . ?
C69 C70 1.37(2) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C72 1.49(2) . ?
C72 C77 1.37(2) . ?
C72 C73 1.39(2) . ?
C73 C74 1.392(19) . ?
C73 H73A 0.9300 . ?
C74 C75 1.36(2) . ?
C74 H74A 0.9300 . ?
C75 C76 1.39(2) . ?
C75 C82 1.491(18) . ?
C76 C77 1.397(18) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C79 1.382(19) . ?
C78 C83 1.402(19) . ?
C79 C80 1.41(2) . ?
C79 H79A 0.9300 . ?
C80 C81 1.398(18) . ?
C81 C82 1.40(2) . ?
C81 H81A 0.9300 . ?
C82 C83 1.38(2) . ?
C83 H83A 0.9300 . ?
N3 C17 1.30(2) . ?
N3 C13 1.36(2) . ?
N4 C23 1.32(3) . ?
N4 C22 1.34(3) . ?
C13 C14 1.40(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.38(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.38(3) . ?
C15 C18 1.46(3) . ?
C16 C17 1.46(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.29(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.35(3) . ?
C19 H19A 0.9300 . ?
C20 C24 1.37(3) . ?
C20 C21 1.44(4) . ?
C21 C22 1.43(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.35(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
O13 C25 1.256(18) . ?
N5 C25 1.306(17) . ?
N5 C29 1.405(18) . ?
N5 C27 1.431(18) . ?
C25 H25A 0.9300 . ?
C26 C27 1.520(19) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.542(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
O2W C84 1.06(7) . ?
O14 C84 1.238(19) . ?
N6 C84 1.337(18) . ?
N6 C86 1.449(19) . ?
N6 C88 1.454(19) . ?
C84 H84A 0.9800 . ?
C85 C86 1.54(2) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.54(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88B 0.9700 . ?
C88 H88A 0.9700 . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
