#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:12:01 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/73/4127392.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_4127392
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                115.954(3)
_cell_angle_beta                 108.416(3)
_cell_angle_gamma                94.546(3)
_cell_formula_units_Z            2
_cell_length_a                   19.811(2)
_cell_length_b                   15.4443(16)
_cell_length_c                   15.0786(14)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.24
_cell_volume                     3805.7(7)
_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      100(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77047
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.456
_diffrn_reflns_theta_max         24.456
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8589
_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    1.292
_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         0.753
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+8.7537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10069
_reflns_number_total             12548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05961_si_002.cif
_cod_data_source_block           CdPCP_P2_irrad_100K
_cod_original_cell_volume        3805.6(7)
_cod_database_code               4127392
_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   0.823
_shelx_estimated_absorpt_t_max   0.960
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 -0.06917(2) 1.10313(2) 0.97804(2) 0.02143(8) Uani 1 1 d . . . . .
N2 N -0.01043(18) 1.0957(2) 0.8615(3) 0.0270(8) Uani 1 1 d . . . . .
C3 C -0.0105(2) 1.0081(3) 0.7862(3) 0.0272(9) Uani 1 1 d . . . . .
H3 H -0.023596 0.950474 0.791338 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0073(2) 0.9968(3) 0.7011(3) 0.0313(10) Uani 1 1 d . . . . .
H4 H 0.008230 0.932878 0.651140 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0239(2) 1.0787(3) 0.6881(4) 0.0340(10) Uani 1 1 d . . . . .
C6 C 0.0289(3) 1.1704(3) 0.7709(4) 0.0426(12) Uani 1 1 d . . . . .
H6 H 0.044927 1.229475 0.769895 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0109(2) 1.1772(3) 0.8547(4) 0.0354(11) Uani 1 1 d . . . . .
H7 H 0.013623 1.240913 0.909121 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0250(3) 1.0668(3) 0.5830(4) 0.0377(11) Uani 1 1 d . . . . .
H8 H 0.049219 1.131748 0.593362 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0548(3) 0.9818(3) 0.5176(4) 0.0371(11) Uani 1 1 d . . . . .
H9 H 0.065087 0.937558 0.550044 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1188(2) 1.0089(3) 0.4916(4) 0.0342(10) Uani 1 1 d . . . . .
C11 C 0.1371(2) 0.9294(3) 0.4250(3) 0.0309(10) Uani 1 1 d . . . . .
H11 H 0.118890 0.864834 0.413097 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1815(2) 0.9412(3) 0.3750(3) 0.0303(10) Uani 1 1 d . . . . .
H12 H 0.191739 0.884253 0.326999 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2119(2) 1.0354(3) 0.3935(3) 0.0289(9) Uani 1 1 d . . . . .
C14 C 0.1970(2) 1.1177(3) 0.4672(3) 0.0296(9) Uani 1 1 d . . . . .
H14 H 0.218564 1.183052 0.484315 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1508(2) 1.1037(3) 0.5151(3) 0.0349(10) Uani 1 1 d . . . . .
H15 H 0.140921 1.159914 0.564706 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2529(2) 1.0408(3) 0.3308(3) 0.0301(10) Uani 1 1 d . . . . .
H16 H 0.257547 0.978688 0.282539 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2853(2) 1.1203(3) 0.3309(3) 0.0280(9) Uani 1 1 d . . . . .
H17 H 0.286901 1.184778 0.382771 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3183(2) 1.1117(3) 0.2539(3) 0.0235(9) Uani 1 1 d . . . . .
C19 C 0.3043(2) 1.0214(3) 0.1616(3) 0.0244(9) Uani 1 1 d . . . . .
H19 H 0.274274 0.962732 0.148967 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3337(2) 1.0173(3) 0.0897(3) 0.0250(9) Uani 1 1 d . . . . .
H20 H 0.323840 0.954719 0.028332 0.030 Uiso 1 1 calc R U . . .
N21 N 0.37596(17) 1.0977(2) 0.1012(2) 0.0218(7) Uani 1 1 d . . . . .
C22 C 0.3894(2) 1.1838(3) 0.1891(3) 0.0250(9) Uani 1 1 d . . . . .
H22 H 0.419390 1.241207 0.199385 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3622(2) 1.1945(3) 0.2661(3) 0.0243(9) Uani 1 1 d . . . . .
H23 H 0.373453 1.257924 0.327048 0.029 Uiso 1 1 calc R U . . .
Cd24 Cd 0.41978(2) 1.08344(2) -0.02917(2) 0.02080(8) Uani 1 1 d . . . . .
N25 N 0.47424(18) 1.0674(2) -0.1492(3) 0.0240(7) Uani 1 1 d . . . . .
C26 C 0.4779(2) 0.9794(3) -0.2210(3) 0.0265(9) Uani 1 1 d . . . . .
H26 H 0.456579 0.920489 -0.223713 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5112(2) 0.9711(3) -0.2909(3) 0.0273(9) Uani 1 1 d . . . . .
H27 H 0.512603 0.907301 -0.340535 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5430(2) 1.0564(3) -0.2887(3) 0.0269(9) Uani 1 1 d . . . . .
C29 C 0.5393(2) 1.1468(3) -0.2138(3) 0.0319(10) Uani 1 1 d . . . . .
H29 H 0.560640 1.207096 -0.208414 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5048(2) 1.1488(3) -0.1473(3) 0.0296(10) Uani 1 1 d . . . . .
H30 H 0.502445 1.211653 -0.097096 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5777(2) 1.0459(3) -0.3645(3) 0.0310(10) Uani 1 1 d . . . . .
H31 H 0.578997 0.980534 -0.410414 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6074(2) 1.1195(3) -0.3748(3) 0.0285(9) Uani 1 1 d . . . . .
H32 H 0.605884 1.184775 -0.328954 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6422(2) 1.1096(3) -0.4501(3) 0.0290(9) Uani 1 1 d . . . . .
C34 C 0.6387(2) 1.0179(3) -0.5328(3) 0.0306(10) Uani 1 1 d . . . . .
H34 H 0.612252 0.958303 -0.542389 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6733(2) 1.0129(3) -0.6007(3) 0.0292(9) Uani 1 1 d . . . . .
H35 H 0.668691 0.949929 -0.658086 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7151(2) 1.0994(3) -0.5865(3) 0.0277(9) Uani 1 1 d . . . . .
C37 C 0.7180(2) 1.1909(3) -0.5033(3) 0.0306(10) Uani 1 1 d . . . . .
H37 H 0.745706 1.250768 -0.491547 0.037 Uiso 1 1 calc R U . . .
C38 C 0.6815(2) 1.1951(3) -0.4387(3) 0.0341(10) Uani 1 1 d . . . . .
H38 H 0.683106 1.258332 -0.384410 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7523(2) 1.0899(3) -0.6580(3) 0.0296(10) Uani 1 1 d . . . . .
H39 H 0.737510 1.027195 -0.721221 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8048(2) 1.1593(3) -0.6448(3) 0.0331(10) Uani 1 1 d . . . . .
H40 H 0.823196 1.221102 -0.579975 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8358(2) 1.1453(3) -0.7251(3) 0.0279(9) Uani 1 1 d . . . . .
C42 C 0.8160(2) 1.0571(3) -0.8202(3) 0.0280(9) Uani 1 1 d . . . . .
H42 H 0.783499 1.000213 -0.833493 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8428(2) 1.0512(3) -0.8950(3) 0.0279(9) Uani 1 1 d . . . . .
H43 H 0.827570 0.989540 -0.959479 0.034 Uiso 1 1 calc R U . . .
N44 N 0.88931(17) 1.1272(2) -0.8829(3) 0.0248(7) Uani 1 1 d . . . . .
C45 C 0.9103(3) 1.2117(3) -0.7908(4) 0.0404(12) Uani 1 1 d . . . . .
H45 H 0.943669 1.266793 -0.779328 0.049 Uiso 1 1 calc R U . . .
C46 C 0.8860(3) 1.2234(3) -0.7107(4) 0.0450(13) Uani 1 1 d . . . . .
H46 H 0.903686 1.284886 -0.645578 0.054 Uiso 1 1 calc R U . . .
O47 O -0.13499(14) 0.94470(19) 0.8959(2) 0.0248(6) Uani 1 1 d . . . . .
C48 C -0.1004(2) 0.8785(3) 0.8928(3) 0.0209(8) Uani 1 1 d . . . . .
O49 O -0.03573(14) 0.88628(19) 0.8977(2) 0.0239(6) Uani 1 1 d . . . . .
C50 C -0.1405(2) 0.7854(3) 0.8816(3) 0.0217(8) Uani 1 1 d . . . . .
C51 C -0.2065(2) 0.7792(3) 0.8947(3) 0.0236(9) Uani 1 1 d . . . . .
H51 H -0.228859 0.833130 0.905835 0.028 Uiso 1 1 calc R U . . .
C52 C -0.2400(2) 0.6962(3) 0.8919(3) 0.0280(9) Uani 1 1 d . . . . .
H52 H -0.284320 0.693636 0.903632 0.034 Uiso 1 1 calc R U . . .
C53 C -0.2087(2) 0.6165(3) 0.8719(4) 0.0333(10) Uani 1 1 d . . . . .
C54 C -0.1453(2) 0.6186(3) 0.8530(4) 0.0428(12) Uani 1 1 d . . . . .
H54 H -0.125350 0.562235 0.836147 0.051 Uiso 1 1 calc R U . . .
C55 C -0.1108(2) 0.7034(3) 0.8588(4) 0.0336(10) Uani 1 1 d . . . . .
H55 H -0.066410 0.705737 0.847147 0.040 Uiso 1 1 calc R U . . .
O56 O -0.24820(16) 0.5344(2) 0.8661(3) 0.0463(9) Uani 1 1 d . . . . .
C57 C -0.2133(2) 0.4703(3) 0.8936(4) 0.0332(10) Uani 1 1 d . . . . .
C58 C -0.2572(2) 0.3752(3) 0.8451(3) 0.0258(9) Uani 1 1 d . . . . .
H58 H -0.306731 0.358211 0.796833 0.031 Uiso 1 1 calc R U . . .
C59 C -0.2286(2) 0.3047(3) 0.8673(3) 0.0235(9) Uani 1 1 d . . . . .
H59 H -0.258531 0.238962 0.833233 0.028 Uiso 1 1 calc R U . . .
C60 C -0.1568(2) 0.3289(3) 0.9386(3) 0.0247(9) Uani 1 1 d . . . . .
C61 C -0.1143(2) 0.4263(3) 0.9899(4) 0.0408(12) Uani 1 1 d . . . . .
H61 H -0.065494 0.444201 1.040740 0.049 Uiso 1 1 calc R U . . .
C62 C -0.1419(3) 0.4971(3) 0.9682(4) 0.0493(13) Uani 1 1 d . . . . .
H62 H -0.112576 0.563400 1.003794 0.059 Uiso 1 1 calc R U . . .
C63 C -0.1256(2) 0.2511(3) 0.9586(3) 0.0223(9) Uani 1 1 d . . . . .
O64 O -0.16292(14) 0.16196(18) 0.9016(2) 0.0251(6) Uani 1 1 d . . . . .
O65 O -0.06244(15) 0.2771(2) 1.0314(2) 0.0289(6) Uani 1 1 d . . . . .
O66 O 0.36682(15) 0.91958(18) -0.1093(2) 0.0241(6) Uani 1 1 d . . . . .
C67 C 0.3995(2) 0.8530(3) -0.1091(3) 0.0223(8) Uani 1 1 d . . . . .
O68 O 0.46509(14) 0.85704(19) -0.1021(2) 0.0256(6) Uani 1 1 d . . . . .
C69 C 0.3573(2) 0.7623(3) -0.1184(3) 0.0233(9) Uani 1 1 d . . . . .
C70 C 0.2856(2) 0.7542(3) -0.1225(3) 0.0263(9) Uani 1 1 d . . . . .
H70 H 0.262463 0.805672 -0.122813 0.032 Uiso 1 1 calc R U . . .
C71 C 0.2476(2) 0.6731(3) -0.1261(3) 0.0303(10) Uani 1 1 d . . . . .
H71 H 0.199261 0.669408 -0.127119 0.036 Uiso 1 1 calc R U . . .
C72 C 0.2812(2) 0.5971(3) -0.1281(4) 0.0312(10) Uani 1 1 d . . . . .
C73 C 0.3516(2) 0.6026(3) -0.1258(4) 0.0330(10) Uani 1 1 d . . . . .
H73 H 0.373900 0.549764 -0.128197 0.040 Uiso 1 1 calc R U . . .
C74 C 0.3894(2) 0.6847(3) -0.1199(3) 0.0273(9) Uani 1 1 d . . . . .
H74 H 0.438276 0.688733 -0.116901 0.033 Uiso 1 1 calc R U . . .
O75 O 0.23710(16) 0.5154(2) -0.1389(3) 0.0433(8) Uani 1 1 d . . . . .
C76 C 0.2689(2) 0.4460(3) -0.1173(4) 0.0323(10) Uani 1 1 d . . . . .
C77 C 0.2360(2) 0.3476(3) -0.1917(4) 0.0347(10) Uani 1 1 d . . . . .
H77 H 0.195097 0.329276 -0.255888 0.042 Uiso 1 1 calc R U . . .
C78 C 0.2640(2) 0.2746(3) -0.1712(3) 0.0307(10) Uani 1 1 d . . . . .
H78 H 0.241291 0.206137 -0.221483 0.037 Uiso 1 1 calc R U . . .
C79 C 0.3238(2) 0.3013(3) -0.0792(3) 0.0255(9) Uani 1 1 d . . . . .
C80 C 0.3549(2) 0.4013(3) -0.0043(4) 0.0296(10) Uani 1 1 d . . . . .
H80 H 0.395600 0.420143 0.060321 0.036 Uiso 1 1 calc R U . . .
C81 C 0.3270(2) 0.4740(3) -0.0228(4) 0.0333(10) Uani 1 1 d . . . . .
H81 H 0.347726 0.542385 0.029241 0.040 Uiso 1 1 calc R U . . .
C82 C 0.3569(2) 0.2235(3) -0.0587(3) 0.0260(9) Uani 1 1 d . . . . .
O83 O 0.32389(15) 0.13306(19) -0.1225(2) 0.0280(6) Uani 1 1 d . . . . .
O84 O 0.41730(15) 0.25257(19) 0.0196(2) 0.0279(6) Uani 1 1 d . . . . .
O91 O 0.4106(3) 0.4174(3) -0.5232(3) 0.0922(16) Uani 1 1 d . . . . .
C92 C 0.4248(6) 0.5049(8) -0.4544(9) 0.058(2) Uani 0.646(12) 1 d . . P A 1
C93 C 0.4758(4) 0.5496(4) -0.3349(4) 0.0694(17) Uani 1 1 d . . . . .
H93A H 0.478216 0.620656 -0.296600 0.104 Uiso 1 1 calc R U . A 1
H93B H 0.456209 0.515294 -0.303432 0.104 Uiso 1 1 calc R U . A 1
H93C H 0.525234 0.541074 -0.329099 0.104 Uiso 1 1 calc R U . A 1
N94 N 0.3971(5) 0.5695(6) -0.4809(8) 0.054(2) Uani 0.646(12) 1 d . . P A 1
C96 C 0.4202(4) 0.6768(4) -0.4007(5) 0.081(2) Uani 1 1 d . . . . .
H96A H 0.394602 0.713760 -0.433367 0.121 Uiso 1 1 calc R U . A 1
H96B H 0.407831 0.686126 -0.339613 0.121 Uiso 1 1 calc R U . A 1
H96C H 0.473448 0.701511 -0.375938 0.121 Uiso 1 1 calc R U . A 1
C95 C 0.3535(4) 0.5331(5) -0.5955(5) 0.084(2) Uani 1 1 d . . . . .
H95A H 0.336178 0.587561 -0.604641 0.127 Uiso 1 1 calc R U . A 1
H95B H 0.384191 0.509224 -0.636420 0.127 Uiso 1 1 calc R U . A 1
H95C H 0.311121 0.478491 -0.621522 0.127 Uiso 1 1 calc R U . A 1
O85 O 0.43516(17) 0.6484(2) -0.7435(3) 0.0462(8) Uani 1 1 d . . . . .
C86 C 0.5006(3) 0.6830(3) -0.6838(4) 0.0376(11) Uani 1 1 d . . . . .
C87 C 0.5250(3) 0.7416(4) -0.5635(4) 0.0470(12) Uani 1 1 d . . . . .
H87A H 0.482567 0.758151 -0.545729 0.070 Uiso 1 1 calc R U . . .
H87B H 0.562140 0.803057 -0.535081 0.070 Uiso 1 1 calc R U . . .
H87C H 0.546097 0.701529 -0.531798 0.070 Uiso 1 1 calc R U . . .
N88 N 0.5527(2) 0.6716(3) -0.7237(3) 0.0435(10) Uani 1 1 d . . . . .
C89 C 0.5312(3) 0.6163(4) -0.8405(4) 0.0494(13) Uani 1 1 d . . . . .
H89A H 0.528703 0.545709 -0.863590 0.074 Uiso 1 1 calc R U . . .
H89B H 0.567657 0.643015 -0.859431 0.074 Uiso 1 1 calc R U . . .
H89C H 0.482855 0.623298 -0.876288 0.074 Uiso 1 1 calc R U . . .
C90 C 0.6312(3) 0.7098(5) -0.6575(5) 0.089(2) Uani 1 1 d . . . . .
H90A H 0.645689 0.781615 -0.630744 0.134 Uiso 1 1 calc R U . . .
H90B H 0.658754 0.676270 -0.700486 0.134 Uiso 1 1 calc R U . . .
H90C H 0.641971 0.697142 -0.596844 0.134 Uiso 1 1 calc R U . . .
C97 C 0.4013(11) 0.5007(16) -0.5159(17) 0.058(2) Uani 0.354(12) 1 d . . P A 2
N98 N 0.4278(8) 0.5778(9) -0.4135(12) 0.046(4) Uani 0.354(12) 1 d . . 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
O47 Cd1 O49 105.25(9) . 2_577
O47 Cd1 O64 96.40(9) . 1_565
O49 Cd1 O64 156.15(9) 2_577 1_565
O47 Cd1 N2 101.50(10) . .
O49 Cd1 N2 92.21(10) 2_577 .
O64 Cd1 N2 93.19(10) 1_565 .
O47 Cd1 N44 85.35(10) . 1_457
O49 Cd1 N44 80.51(10) 2_577 1_457
O64 Cd1 N44 91.57(10) 1_565 1_457
N2 Cd1 N44 171.16(12) . 1_457
O47 Cd1 O65 150.61(9) . 1_565
O49 Cd1 O65 101.51(9) 2_577 1_565
O64 Cd1 O65 55.38(9) 1_565 1_565
N2 Cd1 O65 89.28(10) . 1_565
N44 Cd1 O65 87.30(10) 1_457 1_565
O47 Cd1 C63 123.79(11) . 1_565
O49 Cd1 C63 129.23(11) 2_577 1_565
O64 Cd1 C63 27.60(10) 1_565 1_565
N2 Cd1 C63 90.37(11) . 1_565
N44 Cd1 C63 90.40(11) 1_457 1_565
O65 Cd1 C63 27.82(10) 1_565 1_565
C3 N2 C7 117.3(3) . .
C3 N2 Cd1 120.4(2) . .
C7 N2 Cd1 121.1(3) . .
N2 C3 C4 123.4(4) . .
N2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C3 C4 C5 120.2(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 115.7(4) . .
C6 C5 C8 121.9(4) . .
C4 C5 C8 121.8(4) . .
C7 C6 C5 121.1(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
N2 C7 C6 121.9(4) . .
N2 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C5 C8 C9 118.9(4) . .
C5 C8 C9 115.4(3) . 2_576
C9 C8 C9 89.7(3) . 2_576
C5 C8 H8 110.4 . .
C9 C8 H8 110.4 . .
C9 C8 H8 110.4 2_576 .
C10 C9 C8 118.5(4) . .
C10 C9 C8 114.7(3) . 2_576
C8 C9 C8 90.3(3) . 2_576
C10 C9 H9 110.6 . .
C8 C9 H9 110.6 . .
C8 C9 H9 110.6 2_576 .
C11 C10 C15 118.5(4) . .
C11 C10 C9 114.9(4) . .
C15 C10 C9 125.8(4) . .
C10 C11 C12 121.3(4) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C13 121.2(4) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C14 117.6(3) . .
C12 C13 C16 117.8(4) . .
C14 C13 C16 124.5(4) . .
C15 C14 C13 120.1(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C10 C15 C14 121.1(4) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C13 129.6(4) . .
C17 C16 H16 115.2 . .
C13 C16 H16 115.2 . .
C16 C17 C18 122.5(4) . .
C16 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C23 C18 C19 116.4(3) . .
C23 C18 C17 121.6(3) . .
C19 C18 C17 121.9(3) . .
C20 C19 C18 120.2(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
N21 C20 C19 123.5(4) . .
N21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C22 N21 C20 116.4(3) . .
C22 N21 Cd24 122.9(2) . .
C20 N21 Cd24 120.7(2) . .
N21 C22 C23 123.9(3) . .
N21 C22 H22 118.0 . .
C23 C22 H22 118.0 . .
C22 C23 C18 119.6(4) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
O66 Cd24 O68 117.55(10) . 2_675
O66 Cd24 N25 94.91(10) . .
O68 Cd24 N25 87.95(10) 2_675 .
O66 Cd24 N21 85.19(10) . .
O68 Cd24 N21 86.94(10) 2_675 .
N25 Cd24 N21 174.28(11) . .
O66 Cd24 O83 99.77(9) . 1_565
O68 Cd24 O83 142.68(9) 2_675 1_565
N25 Cd24 O83 89.47(10) . 1_565
N21 Cd24 O83 96.15(10) . 1_565
O66 Cd24 O84 153.46(10) . 1_565
O68 Cd24 O84 87.71(9) 2_675 1_565
N25 Cd24 O84 93.98(10) . 1_565
N21 Cd24 O84 88.39(10) . 1_565
O83 Cd24 O84 55.35(9) 1_565 1_565
O66 Cd24 C82 127.01(11) . 1_565
O68 Cd24 C82 115.20(11) 2_675 1_565
N25 Cd24 C82 91.62(11) . 1_565
N21 Cd24 C82 92.88(11) . 1_565
O83 Cd24 C82 27.68(11) 1_565 1_565
O84 Cd24 C82 27.67(10) 1_565 1_565
C30 N25 C26 117.2(3) . .
C30 N25 Cd24 119.6(3) . .
C26 N25 Cd24 123.2(2) . .
N25 C26 C27 122.6(4) . .
N25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C28 120.0(4) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 116.8(3) . .
C29 C28 C31 124.1(4) . .
C27 C28 C31 119.2(4) . .
C30 C29 C28 119.7(4) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
N25 C30 C29 123.7(4) . .
N25 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
C32 C31 C28 125.9(4) . .
C32 C31 H31 117.0 . .
C28 C31 H31 117.0 . .
C31 C32 C33 126.2(4) . .
C31 C32 H32 116.9 . .
C33 C32 H32 116.9 . .
C38 C33 C34 117.8(4) . .
C38 C33 C32 118.9(4) . .
C34 C33 C32 123.2(4) . .
C35 C34 C33 120.8(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 121.2(4) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C37 C36 C35 117.3(3) . .
C37 C36 C39 123.6(4) . .
C35 C36 C39 119.0(4) . .
C38 C37 C36 120.9(4) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C33 121.9(4) . .
C37 C38 H38 119.1 . .
C33 C38 H38 119.1 . .
C40 C39 C36 127.2(4) . .
C40 C39 H39 116.4 . .
C36 C39 H39 116.4 . .
C39 C40 C41 123.5(4) . .
C39 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C42 C41 C46 115.7(4) . .
C42 C41 C40 123.5(4) . .
C46 C41 C40 120.7(4) . .
C43 C42 C41 120.6(4) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
N44 C43 C42 123.9(4) . .
N44 C43 H43 118.0 . .
C42 C43 H43 118.0 . .
C45 N44 C43 116.2(3) . .
C45 N44 Cd1 124.5(3) . 1_653
C43 N44 Cd1 119.3(3) . 1_653
N44 C45 C46 123.4(4) . .
N44 C45 H45 118.3 . .
C46 C45 H45 118.3 . .
C45 C46 C41 120.2(4) . .
C45 C46 H46 119.9 . .
C41 C46 H46 119.9 . .
C48 O47 Cd1 118.1(2) . .
O49 C48 O47 123.9(3) . .
O49 C48 C50 118.9(3) . .
O47 C48 C50 117.2(3) . .
C48 O49 Cd1 131.6(2) . 2_577
C51 C50 C55 118.8(3) . .
C51 C50 C48 121.5(3) . .
C55 C50 C48 119.7(3) . .
C52 C51 C50 121.0(4) . .
C52 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C51 C52 C53 119.4(4) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 120.9(4) . .
C54 C53 O56 123.8(4) . .
C52 C53 O56 115.2(4) . .
C53 C54 C55 119.4(4) . .
C53 C54 H54 120.3 . .
C55 C54 H54 120.3 . .
C54 C55 C50 120.4(4) . .
C54 C55 H55 119.8 . .
C50 C55 H55 119.8 . .
C57 O56 C53 121.3(3) . .
C58 C57 O56 114.3(4) . .
C58 C57 C62 120.6(4) . .
O56 C57 C62 125.1(4) . .
C57 C58 C59 119.5(4) . .
C57 C58 H58 120.2 . .
C59 C58 H58 120.2 . .
C60 C59 C58 120.8(4) . .
C60 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
C59 C60 C61 118.8(4) . .
C59 C60 C63 120.2(3) . .
C61 C60 C63 120.9(4) . .
C62 C61 C60 121.0(4) . .
C62 C61 H61 119.5 . .
C60 C61 H61 119.5 . .
C61 C62 C57 119.2(4) . .
C61 C62 H62 120.4 . .
C57 C62 H62 120.4 . .
O64 C63 O65 122.5(3) . .
O64 C63 C60 118.7(3) . .
O65 C63 C60 118.8(3) . .
O64 C63 Cd1 59.22(19) . 1_545
O65 C63 Cd1 63.37(19) . 1_545
C60 C63 Cd1 175.2(3) . 1_545
C63 O64 Cd1 93.2(2) . 1_545
C63 O65 Cd1 88.8(2) . 1_545
C67 O66 Cd24 126.2(2) . .
O66 C67 O68 124.7(3) . .
O66 C67 C69 117.5(3) . .
O68 C67 C69 117.9(3) . .
C67 O68 Cd24 138.0(2) . 2_675
C70 C69 C74 118.0(3) . .
C70 C69 C67 121.1(3) . .
C74 C69 C67 120.9(3) . .
C71 C70 C69 121.5(4) . .
C71 C70 H70 119.3 . .
C69 C70 H70 119.3 . .
C70 C71 C72 118.9(4) . .
C70 C71 H71 120.5 . .
C72 C71 H71 120.5 . .
C73 C72 C71 120.7(4) . .
C73 C72 O75 124.2(4) . .
C71 C72 O75 115.0(3) . .
C74 C73 C72 119.8(4) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C73 C74 C69 121.1(4) . .
C73 C74 H74 119.4 . .
C69 C74 H74 119.4 . .
C72 O75 C76 119.8(3) . .
C77 C76 C81 121.5(4) . .
C77 C76 O75 116.6(4) . .
C81 C76 O75 121.8(4) . .
C76 C77 C78 118.8(4) . .
C76 C77 H77 120.6 . .
C78 C77 H77 120.6 . .
C79 C78 C77 120.6(4) . .
C79 C78 H78 119.7 . .
C77 C78 H78 119.7 . .
C78 C79 C80 119.3(4) . .
C78 C79 C82 121.1(4) . .
C80 C79 C82 119.5(4) . .
C81 C80 C79 120.6(4) . .
C81 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
C76 C81 C80 119.2(4) . .
C76 C81 H81 120.4 . .
C80 C81 H81 120.4 . .
O84 C82 O83 123.3(4) . .
O84 C82 C79 118.2(3) . .
O83 C82 C79 118.5(4) . .
O84 C82 Cd24 62.0(2) . 1_545
O83 C82 Cd24 61.3(2) . 1_545
C79 C82 Cd24 177.0(3) . 1_545
C82 O83 Cd24 91.0(2) . 1_545
C82 O84 Cd24 90.4(2) . 1_545
O91 C92 N94 120.0(11) . .
O91 C92 C93 125.1(9) . .
N94 C92 C93 114.9(9) . .
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 . .
C92 N94 C95 117.3(9) . .
C92 N94 C96 120.1(10) . .
C95 N94 C96 121.8(7) . .
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 . .
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 . .
O85 C86 N88 120.7(4) . .
O85 C86 C87 121.6(4) . .
N88 C86 C87 117.7(4) . .
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 123.6(4) . .
C86 N88 C89 119.5(4) . .
C90 N88 C89 116.9(4) . .
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 . .
O91 C97 N98 114.2(19) . .
O91 C97 C95 134.5(16) . .
N98 C97 C95 110.1(17) . .
C97 N98 C96 116.4(17) . .
C97 N98 C93 111.4(14) . .
C96 N98 C93 130.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O47 2.246(3) .
Cd1 O49 2.253(3) 2_577
Cd1 O64 2.331(3) 1_565
Cd1 N2 2.365(3) .
Cd1 N44 2.380(3) 1_457
Cd1 O65 2.423(3) 1_565
Cd1 C63 2.710(4) 1_565
N2 C3 1.331(5) .
N2 C7 1.352(5) .
C3 C4 1.379(5) .
C3 H3 0.9500 .
C4 C5 1.393(5) .
C4 H4 0.9500 .
C5 C6 1.387(6) .
C5 C8 1.520(6) .
C6 C7 1.382(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.550(6) .
C8 C9 1.632(6) 2_576
C8 H8 1.0000 .
C9 C10 1.518(6) .
C9 H9 1.0000 .
C10 C11 1.368(6) .
C10 C15 1.389(6) .
C11 C12 1.373(5) .
C11 H11 0.9500 .
C12 C13 1.400(6) .
C12 H12 0.9500 .
C13 C14 1.401(6) .
C13 C16 1.452(5) .
C14 C15 1.389(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.338(5) .
C16 H16 0.9500 .
C17 C18 1.466(5) .
C17 H17 0.9500 .
C18 C23 1.394(5) .
C18 C19 1.398(5) .
C19 C20 1.365(5) .
C19 H19 0.9500 .
C20 N21 1.352(5) .
C20 H20 0.9500 .
N21 C22 1.332(5) .
N21 Cd24 2.323(3) .
C22 C23 1.380(5) .
C22 H22 0.9500 .
C23 H23 0.9500 .
Cd24 O66 2.251(2) .
Cd24 O68 2.278(3) 2_675
Cd24 N25 2.320(3) .
Cd24 O83 2.379(3) 1_565
Cd24 O84 2.393(3) 1_565
Cd24 C82 2.711(4) 1_565
N25 C30 1.336(5) .
N25 C26 1.342(5) .
C26 C27 1.378(5) .
C26 H26 0.9500 .
C27 C28 1.398(5) .
C27 H27 0.9500 .
C28 C29 1.385(6) .
C28 C31 1.468(5) .
C29 C30 1.373(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.330(5) .
C31 H31 0.9500 .
C32 C33 1.465(5) .
C32 H32 0.9500 .
C33 C38 1.391(6) .
C33 C34 1.396(6) .
C34 C35 1.381(5) .
C34 H34 0.9500 .
C35 C36 1.407(5) .
C35 H35 0.9500 .
C36 C37 1.402(6) .
C36 C39 1.450(5) .
C37 C38 1.369(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.334(5) .
C39 H39 0.9500 .
C40 C41 1.466(5) .
C40 H40 0.9500 .
C41 C42 1.384(6) .
C41 C46 1.391(6) .
C42 C43 1.362(5) .
C42 H42 0.9500 .
C43 N44 1.341(5) .
C43 H43 0.9500 .
N44 C45 1.330(5) .
C45 C46 1.383(6) .
C45 H45 0.9500 .
C46 H46 0.9500 .
O47 C48 1.267(4) .
C48 O49 1.254(4) .
C48 C50 1.500(5) .
C50 C51 1.383(5) .
C50 C55 1.391(5) .
C51 C52 1.374(5) .
C51 H51 0.9500 .
C52 C53 1.380(6) .
C52 H52 0.9500 .
C53 C54 1.374(6) .
C53 O56 1.389(5) .
C54 C55 1.383(6) .
C54 H54 0.9500 .
C55 H55 0.9500 .
O56 C57 1.385(5) .
C57 C58 1.380(5) .
C57 C62 1.389(6) .
C58 C59 1.384(5) .
C58 H58 0.9500 .
C59 C60 1.383(5) .
C59 H59 0.9500 .
C60 C61 1.393(5) .
C60 C63 1.495(5) .
C61 C62 1.378(6) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 O64 1.257(4) .
C63 O65 1.265(5) .
O66 C67 1.258(4) .
C67 O68 1.264(4) .
C67 C69 1.501(5) .
C69 C70 1.395(5) .
C69 C74 1.395(5) .
C70 C71 1.379(5) .
C70 H70 0.9500 .
C71 C72 1.389(5) .
C71 H71 0.9500 .
C72 C73 1.379(5) .
C72 O75 1.391(4) .
C73 C74 1.374(5) .
C73 H73 0.9500 .
C74 H74 0.9500 .
O75 C76 1.392(5) .
C76 C77 1.371(6) .
C76 C81 1.373(6) .
C77 C78 1.404(6) .
C77 H77 0.9500 .
C78 C79 1.372(6) .
C78 H78 0.9500 .
C79 C80 1.387(6) .
C79 C82 1.512(5) .
C80 C81 1.385(6) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 O84 1.259(5) .
C82 O83 1.260(5) .
O91 C92 1.228(11) .
O91 C97 1.28(2) .
C92 N94 1.324(16) .
C92 C93 1.547(11) .
C93 N98 1.518(18) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
N94 C95 1.476(11) .
N94 C96 1.482(10) .
C96 N98 1.482(15) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C95 C97 1.57(2) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
O85 C86 1.228(5) .
C86 N88 1.337(6) .
C86 C87 1.510(6) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
N88 C90 1.457(6) .
N88 C89 1.472(6) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C97 N98 1.36(3) .
