#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:12:01 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/73/4127393.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_4127393
loop_
_publ_author_name
'Claassens, Isabella E.'
'Barbour, Leonard J.'
'Haynes, Delia A.'
_publ_section_title
;
 A Multistimulus Responsive Porous Coordination Polymer:
 Temperature-Mediated Control of Solid-State [2+2] Cycloaddition.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11425
_journal_page_last               11429
_journal_paper_doi               10.1021/jacs.9b05961
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Cd2 C68 H48 N4 O10, 4(C4 H9 N O)'
_chemical_formula_sum            'C76 H66 Cd2 N6 O12'
_chemical_formula_weight         1480.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                114.710(2)
_cell_angle_beta                 107.275(2)
_cell_angle_gamma                95.625(2)
_cell_formula_units_Z            2
_cell_length_a                   20.0731(12)
_cell_length_b                   15.4449(9)
_cell_length_c                   15.1647(8)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.65
_cell_volume                     3942.3(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  EnCifer
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66025
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       'rhombohedral plate'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         13961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+7.6674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9332
_reflns_number_total             13961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05961_si_002.cif
_cod_data_source_block           CdPCP_P2_irrad_100K_298K
_cod_database_code               4127393
_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   0.828
_shelx_estimated_absorpt_t_max   0.962
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 -0.06818(2) 1.09926(3) 0.97515(3) 0.04426(12) Uani 1 1 d . . . . .
N2 N -0.0101(2) 1.0913(3) 0.8578(3) 0.0550(12) Uani 1 1 d . . . . .
C3 C -0.0113(3) 1.0049(4) 0.7840(5) 0.0622(16) Uani 1 1 d . . . . .
H3 H -0.024649 0.948702 0.789856 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0063(3) 0.9937(4) 0.6988(4) 0.0608(16) Uani 1 1 d . . . . .
H4 H 0.006020 0.931673 0.650507 0.073 Uiso 1 1 calc R U . . .
C5 C 0.0243(3) 1.0758(4) 0.6859(5) 0.0624(16) Uani 1 1 d . . . . .
C6 C 0.0304(4) 1.1655(5) 0.7666(5) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.047009 1.223255 0.765390 0.096 Uiso 1 1 calc R U . . .
C7 C 0.0121(3) 1.1708(4) 0.8493(5) 0.0739(19) Uani 1 1 d . . . . .
H7 H 0.015462 1.232585 0.901381 0.089 Uiso 1 1 calc R U . . .
C8 C 0.0257(4) 1.0661(5) 0.5829(5) 0.0716(18) Uani 1 1 d . . . . .
H8 H 0.049410 1.129533 0.592156 0.086 Uiso 1 1 calc R U . . .
C9 C 0.0540(3) 0.9820(5) 0.5166(5) 0.0709(18) Uani 1 1 d . . . . .
H9 H 0.063197 0.937700 0.547391 0.085 Uiso 1 1 calc R U . . .
C10 C 0.1173(3) 1.0087(5) 0.4892(5) 0.0638(16) Uani 1 1 d . . . . .
C11 C 0.1359(3) 0.9309(5) 0.4247(5) 0.0677(17) Uani 1 1 d . . . . .
H11 H 0.118316 0.868127 0.414626 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1798(3) 0.9431(5) 0.3745(5) 0.0659(16) Uani 1 1 d . . . . .
H12 H 0.189446 0.888349 0.328064 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2099(3) 1.0368(5) 0.3923(4) 0.0593(15) Uani 1 1 d . . . . .
C14 C 0.1968(3) 1.1175(5) 0.4645(5) 0.0704(17) Uani 1 1 d . . . . .
H14 H 0.218554 1.181087 0.481012 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1501(3) 1.1020(5) 0.5127(5) 0.0734(18) Uani 1 1 d . . . . .
H15 H 0.141224 1.156044 0.561354 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2509(3) 1.0432(4) 0.3290(4) 0.0635(16) Uani 1 1 d . . . . .
H16 H 0.254430 0.982818 0.282445 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2838(3) 1.1203(4) 0.3267(4) 0.0591(15) Uani 1 1 d . . . . .
H17 H 0.285635 1.182938 0.375774 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3173(3) 1.1126(4) 0.2512(4) 0.0493(13) Uani 1 1 d . . . . .
C19 C 0.3056(3) 1.0243(4) 0.1644(4) 0.0577(15) Uani 1 1 d . . . . .
H19 H 0.276802 0.967296 0.154010 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3362(3) 1.0198(4) 0.0930(4) 0.0606(16) Uani 1 1 d . . . . .
H20 H 0.328047 0.958575 0.036404 0.073 Uiso 1 1 calc R U . . .
N21 N 0.3770(2) 1.0980(3) 0.1003(3) 0.0488(11) Uani 1 1 d . . . . .
C22 C 0.3880(3) 1.1827(4) 0.1828(5) 0.0597(15) Uani 1 1 d . . . . .
H22 H 0.416055 1.238726 0.190147 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3604(3) 1.1935(4) 0.2592(5) 0.0622(16) Uani 1 1 d . . . . .
H23 H 0.370831 1.255231 0.316237 0.075 Uiso 1 1 calc R U . . .
Cd24 Cd 0.42214(2) 1.08302(3) -0.02937(3) 0.04636(13) Uani 1 1 d . . . . .
N25 N 0.4777(2) 1.0681(3) -0.1485(3) 0.0533(11) Uani 1 1 d . . . . .
C26 C 0.4781(3) 0.9820(4) -0.2216(4) 0.0603(16) Uani 1 1 d . . . . .
H26 H 0.455175 0.924608 -0.225190 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5104(3) 0.9731(4) -0.2919(5) 0.0665(17) Uani 1 1 d . . . . .
H27 H 0.508958 0.911082 -0.341535 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5453(3) 1.0574(5) -0.2884(5) 0.0621(16) Uani 1 1 d . . . . .
C29 C 0.5448(3) 1.1463(5) -0.2121(5) 0.0725(18) Uani 1 1 d . . . . .
H29 H 0.567729 1.204969 -0.206120 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5109(3) 1.1489(4) -0.1453(5) 0.0673(17) Uani 1 1 d . . . . .
H30 H 0.511058 1.210035 -0.095336 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5797(3) 1.0469(5) -0.3651(5) 0.0714(18) Uani 1 1 d . . . . .
H31 H 0.578754 0.983309 -0.410733 0.086 Uiso 1 1 calc R U . . .
C32 C 0.6111(3) 1.1186(5) -0.3743(5) 0.0684(17) Uani 1 1 d . . . . .
H32 H 0.611216 1.182103 -0.329447 0.082 Uiso 1 1 calc R U . . .
C33 C 0.6466(3) 1.1090(5) -0.4489(5) 0.0619(16) Uani 1 1 d . . . . .
C34 C 0.6397(3) 1.0189(5) -0.5314(5) 0.0664(17) Uani 1 1 d . . . . .
H34 H 0.611891 0.961878 -0.540424 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6736(3) 1.0122(5) -0.6012(5) 0.0665(17) Uani 1 1 d . . . . .
H35 H 0.667956 0.951129 -0.656391 0.080 Uiso 1 1 calc R U . . .
C36 C 0.7162(3) 1.0972(5) -0.5882(5) 0.0609(16) Uani 1 1 d . . . . .
C37 C 0.7223(4) 1.1872(5) -0.5048(5) 0.078(2) Uani 1 1 d . . . . .
H37 H 0.750572 1.244790 -0.494176 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6872(4) 1.1922(5) -0.4385(5) 0.083(2) Uani 1 1 d . . . . .
H38 H 0.691044 1.253410 -0.385130 0.100 Uiso 1 1 calc R U . . .
C39 C 0.7514(3) 1.0873(5) -0.6622(5) 0.0644(16) Uani 1 1 d . . . . .
H39 H 0.734713 1.027753 -0.723712 0.077 Uiso 1 1 calc R U . . .
C40 C 0.8043(3) 1.1533(5) -0.6516(5) 0.0731(18) Uani 1 1 d . . . . .
H40 H 0.823640 1.212035 -0.589172 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8347(3) 1.1400(4) -0.7321(5) 0.0571(15) Uani 1 1 d . . . . .
C42 C 0.8120(3) 1.0559(4) -0.8259(5) 0.0657(17) Uani 1 1 d . . . . .
H42 H 0.777544 1.002155 -0.839803 0.079 Uiso 1 1 calc R U . . .
C43 C 0.8402(3) 1.0513(4) -0.8990(4) 0.0634(16) Uani 1 1 d . . . . .
H43 H 0.823594 0.993190 -0.962017 0.076 Uiso 1 1 calc R U . . .
N44 N 0.8893(2) 1.1230(3) -0.8871(4) 0.0500(11) Uani 1 1 d . . . . .
C45 C 0.9124(4) 1.2032(5) -0.7967(5) 0.078(2) Uani 1 1 d . . . . .
H45 H 0.947270 1.255312 -0.785111 0.093 Uiso 1 1 calc R U . . .
C46 C 0.8876(4) 1.2140(5) -0.7183(5) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.906751 1.271971 -0.655061 0.103 Uiso 1 1 calc R U . . .
O47 O -0.13300(19) 0.9427(2) 0.8992(3) 0.0541(9) Uani 1 1 d . . . . .
C48 C -0.0998(3) 0.8771(4) 0.8963(4) 0.0449(12) Uani 1 1 d . . . . .
O49 O -0.03553(19) 0.8860(3) 0.9019(3) 0.0548(9) Uani 1 1 d . . . . .
C50 C -0.1389(3) 0.7844(3) 0.8860(4) 0.0445(12) Uani 1 1 d . . . . .
C51 C -0.2028(3) 0.7771(4) 0.9022(5) 0.0593(16) Uani 1 1 d . . . . .
H51 H -0.223873 0.829825 0.914761 0.071 Uiso 1 1 calc R U . . .
C52 C -0.2361(3) 0.6939(4) 0.9003(5) 0.0722(19) Uani 1 1 d . . . . .
H52 H -0.278288 0.691478 0.913911 0.087 Uiso 1 1 calc R U . . .
C53 C -0.2067(3) 0.6145(4) 0.8783(5) 0.0681(17) Uani 1 1 d . . . . .
C54 C -0.1454(3) 0.6182(4) 0.8575(6) 0.081(2) Uani 1 1 d . . . . .
H54 H -0.126391 0.563484 0.840448 0.097 Uiso 1 1 calc R U . . .
C55 C -0.1110(3) 0.7025(4) 0.8616(5) 0.0613(16) Uani 1 1 d . . . . .
H55 H -0.068872 0.704388 0.847910 0.074 Uiso 1 1 calc R U . . .
O56 O -0.2454(2) 0.5330(3) 0.8741(4) 0.0949(16) Uani 1 1 d . . . . .
C57 C -0.2114(3) 0.4670(4) 0.8972(6) 0.0712(18) Uani 1 1 d . . . . .
C58 C -0.2537(3) 0.3729(4) 0.8485(5) 0.0608(15) Uani 1 1 d . . . . .
H58 H -0.301114 0.357012 0.803171 0.073 Uiso 1 1 calc R U . . .
C59 C -0.2252(3) 0.3014(4) 0.8674(5) 0.0561(15) Uani 1 1 d . . . . .
H59 H -0.253553 0.236986 0.832827 0.067 Uiso 1 1 calc R U . . .
C60 C -0.1561(3) 0.3239(4) 0.9359(4) 0.0508(13) Uani 1 1 d . . . . .
C61 C -0.1147(4) 0.4208(4) 0.9867(6) 0.087(2) Uani 1 1 d . . . . .
H61 H -0.067574 0.437489 1.033507 0.105 Uiso 1 1 calc R U . . .
C62 C -0.1430(4) 0.4925(4) 0.9681(6) 0.097(3) Uani 1 1 d . . . . .
H62 H -0.115601 0.557538 1.003737 0.116 Uiso 1 1 calc R U . . .
C63 C -0.1240(3) 0.2456(4) 0.9542(5) 0.0505(14) Uani 1 1 d . . . . .
O64 O -0.1611(2) 0.1581(3) 0.8997(3) 0.0578(10) Uani 1 1 d . . . . .
O65 O -0.0620(2) 0.2712(3) 1.0226(3) 0.0627(10) Uani 1 1 d . . . . .
O66 O 0.3679(2) 0.9213(2) -0.1059(3) 0.0555(10) Uani 1 1 d . . . . .
C67 C 0.4009(3) 0.8555(4) -0.1064(4) 0.0460(13) Uani 1 1 d . . . . .
O68 O 0.4657(2) 0.8634(3) -0.0972(3) 0.0602(10) Uani 1 1 d . . . . .
C69 C 0.3594(3) 0.7621(4) -0.1186(4) 0.0486(13) Uani 1 1 d . . . . .
C70 C 0.2898(3) 0.7533(4) -0.1188(4) 0.0579(15) Uani 1 1 d . . . . .
H70 H 0.267825 0.804346 -0.115172 0.070 Uiso 1 1 calc R U . . .
C71 C 0.2528(3) 0.6699(4) -0.1244(5) 0.0686(18) Uani 1 1 d . . . . .
H71 H 0.206483 0.665203 -0.123510 0.082 Uiso 1 1 calc R U . . .
C72 C 0.2849(3) 0.5935(4) -0.1313(5) 0.0681(17) Uani 1 1 d . . . . .
C73 C 0.3533(3) 0.6006(4) -0.1330(5) 0.0734(19) Uani 1 1 d . . . . .
H73 H 0.374464 0.548468 -0.139246 0.088 Uiso 1 1 calc R U . . .
C74 C 0.3905(3) 0.6850(4) -0.1254(5) 0.0619(16) Uani 1 1 d . . . . .
H74 H 0.437178 0.689963 -0.124932 0.074 Uiso 1 1 calc R U . . .
O75 O 0.2423(2) 0.5105(3) -0.1434(4) 0.0994(17) Uani 1 1 d . . . . .
C76 C 0.2744(4) 0.4425(4) -0.1205(6) 0.073(2) Uani 1 1 d . . . . .
C77 C 0.2423(4) 0.3455(5) -0.1905(6) 0.082(2) Uani 1 1 d . . . . .
H77 H 0.202443 0.327665 -0.250849 0.098 Uiso 1 1 calc R U . . .
C78 C 0.2702(4) 0.2734(4) -0.1706(5) 0.0714(18) Uani 1 1 d . . . . .
H78 H 0.248733 0.207173 -0.218139 0.086 Uiso 1 1 calc R U . . .
C79 C 0.3283(3) 0.2990(4) -0.0824(5) 0.0565(15) Uani 1 1 d . . . . .
C80 C 0.3580(3) 0.3978(4) -0.0104(5) 0.0669(17) Uani 1 1 d . . . . .
H80 H 0.396820 0.416012 0.051270 0.080 Uiso 1 1 calc R U . . .
C81 C 0.3305(4) 0.4699(4) -0.0293(6) 0.079(2) Uani 1 1 d . . . . .
H81 H 0.350138 0.536149 0.019631 0.094 Uiso 1 1 calc R U . . .
C82 C 0.3616(3) 0.2222(4) -0.0612(5) 0.0515(14) Uani 1 1 d . . . . .
O83 O 0.3287(2) 0.1334(3) -0.1210(3) 0.0657(11) Uani 1 1 d . . . . .
O84 O 0.4201(2) 0.2507(3) 0.0141(3) 0.0651(11) Uani 1 1 d . . . . .
O91 O 0.3978(6) 0.4131(6) -0.5268(6) 0.218(4) Uani 1 1 d . . . . .
C93 C 0.4683(7) 0.5451(8) -0.3469(9) 0.172(5) Uani 1 1 d . . . . .
H93A H 0.474784 0.615278 -0.313588 0.259 Uiso 1 1 calc R U . A 1
H93B H 0.447685 0.517474 -0.311911 0.259 Uiso 1 1 calc R U . A 1
H93C H 0.514181 0.530690 -0.343386 0.259 Uiso 1 1 calc R U . A 1
C95 C 0.3450(8) 0.5228(11) -0.6031(10) 0.240(8) Uani 1 1 d . . . . .
H95A H 0.330495 0.574137 -0.618069 0.360 Uiso 1 1 calc R U . B 1
H95B H 0.369875 0.489451 -0.647148 0.360 Uiso 1 1 calc R U . B 1
H95C H 0.303079 0.476563 -0.616183 0.360 Uiso 1 1 calc R U . B 1
C96 C 0.4135(7) 0.6707(8) -0.4115(10) 0.212(6) Uani 1 1 d . . . . .
H96A H 0.393070 0.708680 -0.443844 0.318 Uiso 1 1 calc R U . C 1
H96B H 0.394972 0.675999 -0.358372 0.318 Uiso 1 1 calc R U . C 1
H96C H 0.465049 0.695216 -0.380367 0.318 Uiso 1 1 calc R U . C 1
O85 O 0.4347(3) 0.6505(5) -0.7391(6) 0.150(3) Uani 1 1 d . . . . .
C86 C 0.5000(7) 0.6857(8) -0.6772(12) 0.136(4) Uani 1 1 d . . . . .
C87 C 0.5252(6) 0.7447(8) -0.5560(8) 0.161(4) Uani 1 1 d . . . . .
H87A H 0.547037 0.706407 -0.525182 0.241 Uiso 1 1 calc R U . . .
H87B H 0.484367 0.758800 -0.537269 0.241 Uiso 1 1 calc R U . . .
H87C H 0.559753 0.805446 -0.530802 0.241 Uiso 1 1 calc R U . . .
N88 N 0.5480(5) 0.6767(6) -0.7103(9) 0.137(3) Uani 1 1 d . . . . .
C89 C 0.5259(6) 0.6181(8) -0.8337(9) 0.155(4) Uani 1 1 d . . . . .
H89A H 0.474285 0.600424 -0.867368 0.232 Uiso 1 1 calc R U . . .
H89B H 0.542890 0.559393 -0.851536 0.232 Uiso 1 1 calc R U . . .
H89C H 0.547090 0.658976 -0.856682 0.232 Uiso 1 1 calc R U . . .
C90 C 0.6267(5) 0.7152(9) -0.6498(9) 0.193(6) Uani 1 1 d . . . . .
H90A H 0.651938 0.696717 -0.696931 0.290 Uiso 1 1 calc R U . . .
H90B H 0.638415 0.785767 -0.610622 0.290 Uiso 1 1 calc R U . . .
H90C H 0.640817 0.688087 -0.602591 0.290 Uiso 1 1 calc R U . . .
N94 N 0.3940(14) 0.5667(18) -0.4910(18) 0.133(5) Uani 0.502(14) 1 d . . P D 1
C92 C 0.416(2) 0.499(3) -0.466(2) 0.159(10) Uani 0.502(14) 1 d . . P D 1
N98 N 0.4185(15) 0.5658(18) -0.427(2) 0.133(5) Uani 0.498(14) 1 d . . P D 2
C97 C 0.380(2) 0.493(3) -0.530(2) 0.159(10) Uani 0.498(14) 1 d . . P D 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
O47 Cd1 O49 106.73(13) . 2_577
O47 Cd1 O64 96.27(13) . 1_565
O49 Cd1 O64 154.68(13) 2_577 1_565
O47 Cd1 N2 101.45(14) . .
O49 Cd1 N2 92.13(14) 2_577 .
O64 Cd1 N2 93.56(14) 1_565 .
O47 Cd1 N44 85.03(14) . 1_457
O49 Cd1 N44 81.05(14) 2_577 1_457
O64 Cd1 N44 90.75(14) 1_565 1_457
N2 Cd1 N44 171.76(16) . 1_457
O47 Cd1 O65 150.21(14) . 1_565
O49 Cd1 O65 100.43(13) 2_577 1_565
O64 Cd1 O65 55.03(13) 1_565 1_565
N2 Cd1 O65 89.34(14) . 1_565
N44 Cd1 O65 87.38(13) 1_457 1_565
O47 Cd1 C63 123.50(17) . 1_565
O49 Cd1 C63 127.86(17) 2_577 1_565
O64 Cd1 C63 27.47(14) 1_565 1_565
N2 Cd1 C63 90.96(15) . 1_565
N44 Cd1 C63 89.62(14) 1_457 1_565
O65 Cd1 C63 27.57(14) 1_565 1_565
C3 N2 C7 116.6(5) . .
C3 N2 Cd1 120.6(3) . .
C7 N2 Cd1 121.5(4) . .
N2 C3 C4 123.6(5) . .
N2 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
C3 C4 C5 119.7(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 115.9(5) . .
C6 C5 C8 121.5(5) . .
C4 C5 C8 121.9(5) . .
C5 C6 C7 120.7(5) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
N2 C7 C6 123.0(6) . .
N2 C7 H7 118.5 . .
C6 C7 H7 118.5 . .
C5 C8 C9 119.4(5) . .
C5 C8 C9 115.6(5) . 2_576
C9 C8 C9 88.8(5) . 2_576
C5 C8 H8 110.5 . .
C9 C8 H8 110.5 . .
C9 C8 H8 110.5 2_576 .
C10 C9 C8 118.8(5) . .
C10 C9 C8 114.5(5) . 2_576
C8 C9 C8 91.2(5) . 2_576
C10 C9 H9 110.3 . .
C8 C9 H9 110.3 . .
C8 C9 H9 110.3 2_576 .
C11 C10 C15 118.4(5) . .
C11 C10 C9 115.5(6) . .
C15 C10 C9 125.5(6) . .
C10 C11 C12 121.5(6) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C11 C12 C13 120.6(6) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 118.6(5) . .
C14 C13 C16 124.0(6) . .
C12 C13 C16 117.4(5) . .
C13 C14 C15 119.2(6) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C10 C15 C14 121.3(6) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C17 C16 C13 130.9(6) . .
C17 C16 H16 114.5 . .
C13 C16 H16 114.5 . .
C16 C17 C18 123.6(5) . .
C16 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C19 C18 C23 115.3(5) . .
C19 C18 C17 121.9(5) . .
C23 C18 C17 122.7(5) . .
C20 C19 C18 120.6(5) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
N21 C20 C19 123.9(5) . .
N21 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
C22 N21 C20 115.7(4) . .
C22 N21 Cd24 123.2(3) . .
C20 N21 Cd24 121.1(3) . .
N21 C22 C23 124.1(5) . .
N21 C22 H22 118.0 . .
C23 C22 H22 118.0 . .
C22 C23 C18 120.3(5) . .
C22 C23 H23 119.8 . .
C18 C23 H23 119.8 . .
O66 Cd24 O68 116.74(13) . 2_675
O66 Cd24 N21 85.45(13) . .
O68 Cd24 N21 86.94(14) 2_675 .
O66 Cd24 N25 95.34(13) . .
O68 Cd24 N25 87.89(14) 2_675 .
N21 Cd24 N25 174.54(15) . .
O66 Cd24 O83 98.96(14) . 1_565
O68 Cd24 O83 144.28(13) 2_675 1_565
N21 Cd24 O83 95.42(14) . 1_565
N25 Cd24 O83 89.79(14) . 1_565
O66 Cd24 O84 152.31(15) . 1_565
O68 Cd24 O84 89.73(14) 2_675 1_565
N21 Cd24 O84 88.24(14) . 1_565
N25 Cd24 O84 93.48(14) . 1_565
O83 Cd24 O84 54.84(14) 1_565 1_565
O66 Cd24 C82 126.04(17) . 1_565
O68 Cd24 C82 116.96(17) 2_675 1_565
N21 Cd24 C82 92.46(15) . 1_565
N25 Cd24 C82 91.43(15) . 1_565
O83 Cd24 C82 27.46(15) 1_565 1_565
O84 Cd24 C82 27.38(14) 1_565 1_565
C26 N25 C30 116.8(4) . .
C26 N25 Cd24 123.6(3) . .
C30 N25 Cd24 119.5(4) . .
N25 C26 C27 123.7(5) . .
N25 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C26 C27 C28 119.6(5) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 116.2(5) . .
C29 C28 C31 124.6(5) . .
C27 C28 C31 119.2(5) . .
C30 C29 C28 120.6(5) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
N25 C30 C29 123.0(5) . .
N25 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
C32 C31 C28 125.9(6) . .
C32 C31 H31 117.1 . .
C28 C31 H31 117.1 . .
C31 C32 C33 126.2(6) . .
C31 C32 H32 116.9 . .
C33 C32 H32 116.9 . .
C38 C33 C34 117.9(5) . .
C38 C33 C32 119.4(6) . .
C34 C33 C32 122.7(5) . .
C33 C34 C35 121.4(5) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C34 C35 C36 120.0(6) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 117.8(5) . .
C37 C36 C39 123.7(5) . .
C35 C36 C39 118.5(5) . .
C38 C37 C36 121.1(6) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C33 121.8(6) . .
C37 C38 H38 119.1 . .
C33 C38 H38 119.1 . .
C40 C39 C36 127.3(6) . .
C40 C39 H39 116.3 . .
C36 C39 H39 116.3 . .
C39 C40 C41 124.3(6) . .
C39 C40 H40 117.9 . .
C41 C40 H40 117.9 . .
C42 C41 C46 115.4(5) . .
C42 C41 C40 123.1(5) . .
C46 C41 C40 121.4(6) . .
C41 C42 C43 119.5(5) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
N44 C43 C42 125.0(5) . .
N44 C43 H43 117.5 . .
C42 C43 H43 117.5 . .
C45 N44 C43 115.9(5) . .
C45 N44 Cd1 124.5(3) . 1_653
C43 N44 Cd1 119.6(4) . 1_653
N44 C45 C46 123.1(5) . .
N44 C45 H45 118.5 . .
C46 C45 H45 118.5 . .
C45 C46 C41 121.0(6) . .
C45 C46 H46 119.5 . .
C41 C46 H46 119.5 . .
C48 O47 Cd1 118.3(3) . .
O49 C48 O47 123.5(4) . .
O49 C48 C50 118.5(5) . .
O47 C48 C50 118.0(4) . .
C48 O49 Cd1 133.0(3) . 2_577
C51 C50 C55 117.7(4) . .
C51 C50 C48 121.8(4) . .
C55 C50 C48 120.5(4) . .
C52 C51 C50 121.7(5) . .
C52 C51 H51 119.1 . .
C50 C51 H51 119.1 . .
C53 C52 C51 119.6(5) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C54 C53 C52 119.9(5) . .
C54 C53 O56 124.6(5) . .
C52 C53 O56 115.4(5) . .
C53 C54 C55 120.5(5) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C54 C55 C50 120.5(5) . .
C54 C55 H55 119.7 . .
C50 C55 H55 119.7 . .
C53 O56 C57 121.1(4) . .
C62 C57 C58 120.9(5) . .
C62 C57 O56 124.3(5) . .
C58 C57 O56 114.7(6) . .
C57 C58 C59 119.4(6) . .
C57 C58 H58 120.3 . .
C59 C58 H58 120.3 . .
C60 C59 C58 121.1(5) . .
C60 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
C59 C60 C61 118.5(5) . .
C59 C60 C63 121.4(5) . .
C61 C60 C63 120.1(5) . .
C62 C61 C60 120.5(6) . .
C62 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C57 C62 C61 119.5(6) . .
C57 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
O64 C63 O65 123.4(5) . .
O64 C63 C60 117.8(5) . .
O65 C63 C60 118.8(5) . .
O64 C63 Cd1 60.2(3) . 1_545
O65 C63 Cd1 63.3(3) . 1_545
C60 C63 Cd1 176.7(4) . 1_545
C63 O64 Cd1 92.3(3) . 1_545
C63 O65 Cd1 89.1(3) . 1_545
C67 O66 Cd24 124.3(3) . .
O68 C67 O66 124.3(5) . .
O68 C67 C69 118.2(5) . .
O66 C67 C69 117.5(4) . .
C67 O68 Cd24 139.9(3) . 2_675
C74 C69 C70 118.6(5) . .
C74 C69 C67 120.8(5) . .
C70 C69 C67 120.5(4) . .
C71 C70 C69 120.9(5) . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C70 C71 C72 119.7(5) . .
C70 C71 H71 120.2 . .
C72 C71 H71 120.2 . .
C73 C72 O75 124.2(5) . .
C73 C72 C71 120.0(5) . .
O75 C72 C71 115.7(5) . .
C72 C73 C74 120.0(5) . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C69 C74 C73 120.8(5) . .
C69 C74 H74 119.6 . .
C73 C74 H74 119.6 . .
C72 O75 C76 119.7(4) . .
C81 C76 C77 121.2(5) . .
C81 C76 O75 122.3(6) . .
C77 C76 O75 116.2(7) . .
C76 C77 C78 119.2(6) . .
C76 C77 H77 120.4 . .
C78 C77 H77 120.4 . .
C79 C78 C77 120.7(6) . .
C79 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
C78 C79 C80 118.9(5) . .
C78 C79 C82 121.8(5) . .
C80 C79 C82 119.3(6) . .
C81 C80 C79 120.7(6) . .
C81 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
C76 C81 C80 119.1(6) . .
C76 C81 H81 120.4 . .
C80 C81 H81 120.4 . .
O84 C82 O83 123.8(5) . .
O84 C82 C79 118.6(5) . .
O83 C82 C79 117.7(6) . .
O84 C82 Cd24 62.1(3) . 1_545
O83 C82 Cd24 61.6(3) . 1_545
C79 C82 Cd24 178.0(4) . 1_545
C82 O83 Cd24 90.9(3) . 1_545
C82 O84 Cd24 90.5(3) . 1_545
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
N94 C95 H95A 109.5 . .
N94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N94 C96 H96A 109.5 . .
N94 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N94 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N88 C86 O85 120.7(14) . .
N88 C86 C87 115.0(12) . .
O85 C86 C87 124.2(11) . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C86 N88 C90 127.8(13) . .
C86 N88 C89 117.6(11) . .
C90 N88 C89 114.6(9) . .
N88 C89 H89A 109.5 . .
N88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N88 C90 H90A 109.5 . .
N88 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N88 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 N94 C96 121(2) . .
C92 N94 C95 112(2) . .
C96 N94 C95 127(2) . .
O91 C92 N94 123(3) . .
O91 C92 C93 125(3) . .
N94 C92 C93 112(3) . .
C97 N98 C93 122(3) . .
C97 N98 C96 112(3) . .
C93 N98 C96 125(2) . .
O91 C97 N98 102(3) . .
O91 C97 C95 140(2) . .
N98 C97 C95 118(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O47 2.243(3) .
Cd1 O49 2.260(4) 2_577
Cd1 O64 2.354(3) 1_565
Cd1 N2 2.370(4) .
Cd1 N44 2.390(4) 1_457
Cd1 O65 2.422(3) 1_565
Cd1 C63 2.711(5) 1_565
N2 C3 1.329(7) .
N2 C7 1.336(6) .
C3 C4 1.385(7) .
C3 H3 0.9300 .
C4 C5 1.392(7) .
C4 H4 0.9300 .
C5 C6 1.376(8) .
C5 C8 1.515(7) .
C6 C7 1.381(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.553(7) .
C8 C9 1.669(9) 2_576
C8 H8 0.9800 .
C9 C10 1.520(7) .
C9 H9 0.9800 .
C10 C11 1.364(8) .
C10 C15 1.372(8) .
C11 C12 1.371(7) .
C11 H11 0.9300 .
C12 C13 1.392(7) .
C12 H12 0.9300 .
C13 C14 1.385(8) .
C13 C16 1.463(7) .
C14 C15 1.406(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.323(7) .
C16 H16 0.9300 .
C17 C18 1.461(6) .
C17 H17 0.9300 .
C18 C19 1.379(7) .
C18 C23 1.386(7) .
C19 C20 1.376(6) .
C19 H19 0.9300 .
C20 N21 1.336(6) .
C20 H20 0.9300 .
N21 C22 1.318(6) .
N21 Cd24 2.336(4) .
C22 C23 1.385(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
Cd24 O66 2.250(3) .
Cd24 O68 2.276(4) 2_675
Cd24 N25 2.337(4) .
Cd24 O83 2.387(4) 1_565
Cd24 O84 2.398(3) 1_565
Cd24 C82 2.712(5) 1_565
N25 C26 1.331(6) .
N25 C30 1.332(6) .
C26 C27 1.372(7) .
C26 H26 0.9300 .
C27 C28 1.389(7) .
C27 H27 0.9300 .
C28 C29 1.381(8) .
C28 C31 1.482(7) .
C29 C30 1.368(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.299(7) .
C31 H31 0.9300 .
C32 C33 1.472(7) .
C32 H32 0.9300 .
C33 C38 1.375(8) .
C33 C34 1.388(8) .
C34 C35 1.394(7) .
C34 H34 0.9300 .
C35 C36 1.399(7) .
C35 H35 0.9300 .
C36 C37 1.397(8) .
C36 C39 1.460(7) .
C37 C38 1.371(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.320(7) .
C39 H39 0.9300 .
C40 C41 1.470(7) .
C40 H40 0.9300 .
C41 C42 1.368(7) .
C41 C46 1.381(7) .
C42 C43 1.369(7) .
C42 H42 0.9300 .
C43 N44 1.319(6) .
C43 H43 0.9300 .
N44 C45 1.310(7) .
C45 C46 1.376(7) .
C45 H45 0.9300 .
C46 H46 0.9300 .
O47 C48 1.260(5) .
C48 O49 1.256(6) .
C48 C50 1.486(6) .
C50 C51 1.379(7) .
C50 C55 1.385(6) .
C51 C52 1.374(7) .
C51 H51 0.9300 .
C52 C53 1.371(7) .
C52 H52 0.9300 .
C53 C54 1.361(8) .
C53 O56 1.380(6) .
C54 C55 1.381(7) .
C54 H54 0.9300 .
C55 H55 0.9300 .
O56 C57 1.386(6) .
C57 C62 1.363(8) .
C57 C58 1.367(7) .
C58 C59 1.384(7) .
C58 H58 0.9300 .
C59 C60 1.368(7) .
C59 H59 0.9300 .
C60 C61 1.391(7) .
C60 C63 1.511(7) .
C61 C62 1.386(8) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 O64 1.252(6) .
C63 O65 1.255(6) .
O66 C67 1.264(6) .
C67 O68 1.254(6) .
C67 C69 1.504(6) .
C69 C74 1.378(7) .
C69 C70 1.390(7) .
C70 C71 1.378(7) .
C70 H70 0.9300 .
C71 C72 1.381(7) .
C71 H71 0.9300 .
C72 C73 1.375(7) .
C72 O75 1.380(6) .
C73 C74 1.380(7) .
C73 H73 0.9300 .
C74 H74 0.9300 .
O75 C76 1.393(6) .
C76 C81 1.361(9) .
C76 C77 1.364(8) .
C77 C78 1.395(7) .
C77 H77 0.9300 .
C78 C79 1.359(8) .
C78 H78 0.9300 .
C79 C80 1.386(7) .
C79 C82 1.518(7) .
C80 C81 1.386(7) .
C80 H80 0.9300 .
C81 H81 0.9300 .
C82 O84 1.247(6) .
C82 O83 1.251(6) .
O91 C92 1.19(3) .
O91 C97 1.33(4) .
C93 N98 1.50(3) .
C93 C92 1.58(3) .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C95 C97 1.40(4) .
C95 N94 1.49(2) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 N94 1.47(2) .
C96 N98 1.56(2) .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
O85 C86 1.264(12) .
C86 N88 1.206(11) .
C86 C87 1.556(14) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
N88 C90 1.480(11) .
N88 C89 1.590(12) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
N94 C92 1.33(5) .
N98 C97 1.40(4) .
