#------------------------------------------------------------------------------
#$Date: 2021-10-04 00:48:12 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269510 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/40/4004032.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_4004032
loop_
_publ_author_name
'Jędrzejowski, Damian'
'Pander, Marzena'
'Nitek, Wojciech'
'Bury, Wojciech'
'Matoga, Dariusz'
_publ_section_title
;
 Turning Flexibility into Rigidity: Stepwise Locking of Interpenetrating
 Networks in a MOF Crystal through Click Reaction
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7509
_journal_page_last               7517
_journal_paper_doi               10.1021/acs.chemmater.1c02451
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C29 H20 Cd N8 O5'
_chemical_formula_sum            'C36 H30 Cd N8 O5'
_chemical_formula_weight         767.08
_chemical_name_common            JUK-20-noh
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.9710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.35360(10)
_cell_length_b                   15.83220(10)
_cell_length_c                   16.8859(2)
_cell_measurement_reflns_used    28733
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.343
_cell_measurement_theta_min      2.755
_cell_volume                     5420.88(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.708
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         14605
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          10.371
_refine_ls_shift/su_mean         0.103
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1363P)²+11.9142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10811
_reflns_number_total             14605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JUK-20-noh-edited.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4004032
_shelx_shelxl_version_number     2018/3
_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   0.923
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82823(16) 1.1148(2) 0.3587(2) 0.0447(7) Uani 1 1 d . . . . .
O2 O 0.89970(16) 1.1245(2) 0.4643(2) 0.0483(8) Uani 1 1 d . . . . .
C3 C 0.8423(2) 1.1197(3) 0.4329(3) 0.0412(9) Uani 1 1 d . . . . .
C4 C 0.7866(4) 1.1149(7) 0.4878(5) 0.051(2) Uani 0.752(3) 1 d . . P A 1
C5 C 0.8008(3) 1.0988(6) 0.5675(5) 0.058(3) Uani 0.752(3) 1 d . . P A 1
H5 H 0.844359 1.097210 0.589331 0.070 Uiso 0.752(3) 1 calc R U P A 1
C6 C 0.7498(3) 1.0851(7) 0.6148(4) 0.069(3) Uani 0.752(3) 1 d . . P A 1
H6 H 0.759214 1.074908 0.668841 0.083 Uiso 0.752(3) 1 calc R U P A 1
C7 C 0.6841(3) 1.0861(8) 0.5827(4) 0.084(3) Uani 0.752(3) 1 d . . P A 1
C8 C 0.6704(3) 1.1085(8) 0.5039(4) 0.097(5) Uani 0.752(3) 1 d . . P A 1
H8 H 0.626866 1.113997 0.482644 0.117 Uiso 0.752(3) 1 calc R U P A 1
C9 C 0.7209(4) 1.1226(7) 0.4571(4) 0.073(4) Uani 0.752(3) 1 d . . P A 1
H9 H 0.711318 1.137559 0.404112 0.087 Uiso 0.752(3) 1 calc R U P A 1
C10 C 0.6327(3) 1.0617(9) 0.6329(5) 0.106(5) Uani 0.752(3) 1 d . . P A 1
H10 H 0.643893 1.047234 0.685703 0.127 Uiso 0.752(3) 1 calc R U P A 1
N11 N 0.5721(3) 1.0600(9) 0.6048(4) 0.114(4) Uani 0.752(3) 1 d . . P A 1
N12 N 0.5291(3) 1.0292(8) 0.6572(4) 0.121(5) Uani 0.752(3) 1 d . . P A 1
H12 H 0.544352 1.010554 0.702998 0.145 Uiso 0.752(3) 1 calc R U P A 1
C13 C 0.4624(3) 1.0282(9) 0.6365(4) 0.100(4) Uani 0.752(3) 1 d . . P A 1
O14 O 0.4244(2) 1.0014(6) 0.6843(3) 0.089(2) Uani 0.752(3) 1 d . . P A 1
N15 N 0.4442(3) 1.0612(8) 0.5641(4) 0.111(3) Uani 0.752(3) 1 d . . P A 1
H15 H 0.472570 1.078248 0.532828 0.133 Uiso 0.752(3) 1 calc R U P A 1
N16 N 0.3772(3) 1.0658(8) 0.5436(4) 0.111(3) Uani 0.752(3) 1 d . . P A 1
C17 C 0.3600(4) 1.0926(11) 0.4733(5) 0.121(6) Uani 0.752(3) 1 d . . P A 1
H17 H 0.391833 1.105183 0.438713 0.146 Uiso 0.752(3) 1 calc R U P A 1
C18 C 0.2889(3) 1.1035(6) 0.4472(4) 0.0601(10) Uani 0.752(3) 1 d . . P A 1
C19 C 0.2413(3) 1.0941(6) 0.5015(4) 0.0601(10) Uani 0.752(3) 1 d . . P A 1
H19 H 0.253971 1.082671 0.554655 0.072 Uiso 0.752(3) 1 calc R U P A 1
C20 C 0.1753(3) 1.1019(6) 0.4755(5) 0.0601(10) Uani 0.752(3) 1 d . . P A 1
H20 H 0.143439 1.096502 0.511460 0.072 Uiso 0.752(3) 1 calc R U P A 1
C21 C 0.1558(4) 1.1183(10) 0.3937(6) 0.0601(10) Uani 0.752(3) 1 d . . P A 1
C22 C 0.2034(4) 1.1226(9) 0.3406(5) 0.0601(10) Uani 0.752(3) 1 d . . P A 1
H22 H 0.190814 1.130797 0.286885 0.072 Uiso 0.752(3) 1 calc R U P A 1
C23 C 0.2709(3) 1.1148(5) 0.3663(4) 0.0601(10) Uani 0.752(3) 1 d . . P A 1
H23 H 0.302818 1.117123 0.330143 0.072 Uiso 0.752(3) 1 calc R U P A 1
N27 N -0.05224(13) 0.97714(13) 0.33736(16) 0.0359(7) Uani 1 1 d G . . . .
C28 C -0.01695(16) 0.93224(16) 0.39267(17) 0.0433(10) Uani 1 1 d G . . . .
H28 H 0.010208 0.961546 0.430358 0.052 Uiso 1 1 calc R U . . .
C32 C -0.0913(2) 0.93248(19) 0.2840(2) 0.073(2) Uani 1 1 d G . . . .
H32 H -0.116789 0.962110 0.244896 0.088 Uiso 1 1 calc R U . . .
C29 C -0.0180(2) 0.84499(17) 0.3978(2) 0.0622(15) Uani 1 1 d G . . . .
H29 H 0.007679 0.817208 0.438031 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0958(3) 0.8453(2) 0.2839(3) 0.099(3) Uani 1 1 d G . . . .
H31 H -0.123614 0.817769 0.245603 0.118 Uiso 1 1 calc R U . . .
C30 C -0.0582(2) 0.79919(13) 0.3417(3) 0.080(2) Uani 1 1 d G . . . .
C33A C -0.02622(9) 0.70339(2) 0.33009(12) 2.0(6) Uiso 0.486(12) 1 d G . P B 2
N37A N -0.07195(11) 0.66194(2) 0.29032(13) 0.124(7) Uiso 0.486(12) 1 d DG . P B
2
N36A N -0.08738(12) 0.58289(2) 0.31945(15) 0.28(2) Uiso 0.486(12) 1 d DG . P B 2
H36A H -0.120047 0.555450 0.288413 0.14(7) Uiso 0.486(12) 1 d DG . P B 2
C38A C -0.03662(13) 0.53382(2) 0.35666(16) 0.62(9) Uiso 0.486(12) 1 d DG . P B 2
C41A C 0.01143(13) 0.57472(3) 0.39979(16) 2.0(7) Uiso 0.486(12) 1 d G . P B 2
C42A C 0.00620(11) 0.67101(3) 0.40794(13) 0.91(17) Uiso 0.486(12) 1 d G . P B 2
H42A H -0.020136 0.685774 0.451835 1.097 Uiso 0.486(12) 1 calc R U P B 2
C43A C 0.08348(13) 0.55098(5) 0.4177(2) 0.49(6) Uiso 0.486(12) 1 d G . P B 2
H43A H 0.096153 0.496816 0.395402 0.592 Uiso 0.486(12) 1 calc R U P B 2
C47A C 0.11073(11) 0.62907(6) 0.3782(2) 0.44(5) Uiso 0.486(12) 1 d G . P B 2
H47A H 0.158534 0.631179 0.384356 0.523 Uiso 0.486(12) 1 calc R U P B 2
H47B H 0.095262 0.633259 0.322376 0.523 Uiso 0.486(12) 1 calc R U P B 2
C46A C 0.07960(11) 0.69526(5) 0.42844(17) 0.54(7) Uiso 0.486(12) 1 d G . P B 2
H46A H 0.090626 0.753817 0.416230 0.650 Uiso 0.486(12) 1 calc R U P B 2
C44A C 0.10279(15) 0.66606(7) 0.51438(19) 1.1(2) Uiso 0.486(12) 1 d G . P B 2
H44A H 0.071093 0.681935 0.551441 1.364 Uiso 0.486(12) 1 calc R U P B 2
H44B H 0.145363 0.690202 0.532009 1.364 Uiso 0.486(12) 1 calc R U P B 2
C45A C 0.10750(16) 0.56466(7) 0.5063(2) 0.67(8) Uiso 0.486(12) 1 d G . P B 2
H45A H 0.152398 0.544904 0.518034 0.803 Uiso 0.486(12) 1 calc R U P B 2
H45B H 0.078993 0.536364 0.541081 0.803 Uiso 0.486(12) 1 calc R U P B 2
C50 C -0.0648(5) 0.4419(4) 0.3439(6) 0.108(3) Uani 1 1 d . . . . .
C55 C -0.0904(8) 0.3993(5) 0.2816(7) 0.170(7) Uani 1 1 d . . . . .
H55 H -0.110223 0.427289 0.237419 0.204 Uiso 1 1 calc R U . . .
C51 C -0.01634(17) 0.38954(3) 0.4095(2) 0.171(7) Uani 1 1 d G . . . .
H51 H 0.012715 0.414828 0.447952 0.205 Uiso 1 1 calc R U . . .
C54 C -0.08739(18) 0.31823(3) 0.2832(2) 0.148(5) Uani 1 1 d G . . . .
H54 H -0.108522 0.291537 0.238991 0.177 Uiso 1 1 calc R U . . .
C52 C -0.02411(18) 0.30275(3) 0.4004(2) 0.160(6) Uani 1 1 d G . . . .
H52 H -0.004127 0.267990 0.439885 0.192 Uiso 1 1 calc R U . . .
N53 N -0.05862(19) 0.26584(2) 0.3384(2) 0.0596(12) Uani 1 1 d G . . . .
C24 C 0.08557(2) 1.12350(5) 0.36898(13) 0.0351(8) Uani 1 1 d G . . . .
O25 O 0.04495(5) 1.12400(4) 0.41920(9) 0.0456(8) Uani 1 1 d G . . . .
O26 O 0.06638(4) 1.12405(5) 0.29497(12) 0.0457(8) Uani 1 1 d G . . . .
Cd01 Cd -0.05329(2) 1.12103(2) 0.34198(2) 0.03252(12) Uani 1 1 d G . . . .
C4B C 0.7863(11) 1.135(2) 0.4798(12) 0.051(2) Uani 0.248(3) 1 d G . P A 3
C5B C 0.7991(7) 1.1329(19) 0.5619(13) 0.058(3) Uani 0.248(3) 1 d G . P A 3
H5B H 0.840990 1.118980 0.584511 0.070 Uiso 0.248(3) 1 calc R U P A 3
C6B C 0.7493(7) 1.1520(16) 0.6104(8) 0.069(3) Uani 0.248(3) 1 d G . P A 3
H6B H 0.757876 1.150847 0.665399 0.083 Uiso 0.248(3) 1 calc R U P A 3
C7B C 0.6867(6) 1.1728(18) 0.5767(8) 0.084(3) Uani 0.248(3) 1 d G . P A 3
C8B C 0.6738(7) 1.1746(19) 0.4945(9) 0.097(5) Uani 0.248(3) 1 d G . P A 3
H8B H 0.631922 1.188481 0.471942 0.117 Uiso 0.248(3) 1 calc R U P A 3
C9B C 0.7236(11) 1.155(2) 0.4460(8) 0.073(4) Uani 0.248(3) 1 d G . P A 3
H9B H 0.715035 1.156613 0.391052 0.087 Uiso 0.248(3) 1 calc R U P A 3
C10B C 0.6332(10) 1.194(3) 0.6311(14) 0.106(5) Uani 0.248(3) 1 d . . P A 3
H10B H 0.643215 1.198799 0.685707 0.127 Uiso 0.248(3) 1 calc R U P A 3
N11B N 0.5743(9) 1.204(3) 0.6001(12) 0.114(4) Uani 0.248(3) 1 d . . P A 3
N12B N 0.5305(9) 1.226(3) 0.6528(12) 0.121(5) Uani 0.248(3) 1 d . . P A 3
H12B H 0.545797 1.240824 0.699784 0.145 Uiso 0.248(3) 1 calc R U P A 3
C13B C 0.4623(9) 1.225(3) 0.6353(13) 0.100(4) Uani 0.248(3) 1 d . . P A 3
O14B O 0.4237(7) 1.2395(17) 0.6865(8) 0.089(2) Uani 0.248(3) 1 d . . P A 3
N15B N 0.4454(8) 1.206(2) 0.5573(10) 0.105(12) Uani 0.248(3) 1 d . . P A 3
H15B H 0.474267 1.199266 0.523675 0.126 Uiso 0.248(3) 1 calc R U P A 3
N16B N 0.3812(9) 1.200(2) 0.5374(12) 0.111(3) Uani 0.248(3) 1 d . . P A 3
C17B C 0.3643(11) 1.182(3) 0.4590(15) 0.121(6) Uani 0.248(3) 1 d . . P A 3
H17B H 0.394642 1.180676 0.420962 0.146 Uiso 0.248(3) 1 calc R U P A 3
C18B C 0.2911(6) 1.1655(14) 0.4400(8) 0.0601(10) Uani 0.248(3) 1 d G . P A 3
C19B C 0.2456(7) 1.1556(14) 0.4960(8) 0.0601(10) Uani 0.248(3) 1 d G . P A 3
H19B H 0.258571 1.162792 0.549753 0.072 Uiso 0.248(3) 1 calc R U P A 3
C20B C 0.1806(7) 1.1348(16) 0.4718(11) 0.0601(10) Uani 0.248(3) 1 d G . P A 3
H20B H 0.150079 1.128172 0.509265 0.072 Uiso 0.248(3) 1 calc R U P A 3
C21B C 0.1611(8) 1.124(3) 0.3915(12) 0.0601(10) Uani 0.248(3) 1 d G . P A 3
C22B C 0.2066(10) 1.134(2) 0.3354(9) 0.0601(10) Uani 0.248(3) 1 d G . P A 3
H22B H 0.193627 1.126713 0.281664 0.072 Uiso 0.248(3) 1 calc R U P A 3
C23B C 0.2716(8) 1.1547(15) 0.3597(8) 0.0601(10) Uani 0.248(3) 1 d G . P A 3
H23B H 0.302119 1.161334 0.322150 0.072 Uiso 0.248(3) 1 calc R U P A 3
C33B C -0.0712(6) 0.7096(5) 0.3413(7) 0.069(3) Uiso 0.514(12) 1 d DG . P B 4
N37B N -0.0230(6) 0.6587(6) 0.3815(8) 0.119(6) Uiso 0.514(12) 1 d DG . P B 4
H37B H -0.024471 0.671561 0.434986 0.25(14) Uiso 0.514(12) 1 d DG . P B 4
N36B N -0.0218(6) 0.5731(6) 0.3632(8) 0.154(8) Uiso 0.514(12) 1 d DG . P B 4
C38B C -0.0775(7) 0.5372(5) 0.3457(8) 0.076(4) Uiso 0.514(12) 1 d G . P B 4
C41B C -0.1418(6) 0.5837(8) 0.3502(14) 1.2(3) Uiso 0.514(12) 1 d G . P B 4
H41B H -0.155049 0.582936 0.404621 1.483 Uiso 0.514(12) 1 calc R U P B 4
C42B C -0.1303(6) 0.6747(8) 0.3232(12) 2.0(6) Uiso 0.514(12) 1 d G . P B 4
C43B C -0.2002(9) 0.5566(13) 0.290(2) 2.0(6) Uiso 0.514(12) 1 d G . P B 4
H43B H -0.204837 0.495545 0.282384 2.400 Uiso 0.514(12) 1 calc R U P B 4
C47B C -0.1807(15) 0.6053(14) 0.2182(18) 2.0(8) Uiso 0.514(12) 1 d G . P B 4
H47C H -0.212894 0.599241 0.172714 2.400 Uiso 0.514(12) 1 calc R U P B 4
H47D H -0.137338 0.589549 0.203588 2.400 Uiso 0.514(12) 1 calc R U P B 4
C46B C -0.1815(11) 0.6938(12) 0.2547(19) 2.0(8) Uiso 0.514(12) 1 d G . P B 4
H46B H -0.169779 0.739611 0.219507 2.400 Uiso 0.514(12) 1 calc R U P B 4
C44B C -0.2521(8) 0.6991(17) 0.282(3) 2.0(6) Uiso 0.514(12) 1 d G . P B 4
H44C H -0.283842 0.715972 0.238808 2.400 Uiso 0.514(12) 1 calc R U P B 4
H44D H -0.254112 0.738236 0.325979 2.400 Uiso 0.514(12) 1 calc R U P B 4
C45B C -0.2643(6) 0.6031(17) 0.309(3) 0.50(6) Uiso 0.514(12) 1 d G . P B 4
H45C H -0.270273 0.600190 0.365706 0.600 Uiso 0.514(12) 1 calc R U P B 4
H45D H -0.302728 0.578960 0.279622 0.600 Uiso 0.514(12) 1 calc R U P B 4
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
C3 O1 Cd01 88.4(5) . 1_655 ?
C3 O2 Cd01 93.6(4) . 1_655 ?
O2 C3 O1 123.4(4) . . ?
O2 C3 C4B 120.5(11) . . ?
O1 C3 C4B 115.3(11) . . ?
O2 C3 C4 117.6(5) . . ?
O1 C3 C4 118.9(5) . . ?
O2 C3 Cd01 59.3(4) . 1_655 ?
O1 C3 Cd01 64.1(4) . 1_655 ?
C4 C3 Cd01 176.0(5) . 1_655 ?
C5 C4 C9 119.5(6) . . ?
C5 C4 C3 120.0(7) . . ?
C9 C4 C3 120.5(7) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 118.9(7) . . ?
C8 C7 C10 122.3(6) . . ?
C6 C7 C10 118.8(6) . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.0(6) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N11 C10 C7 120.5(7) . . ?
N11 C10 H10 119.8 . . ?
C7 C10 H10 119.7 . . ?
C10 N11 N12 114.3(7) . . ?
C13 N12 N11 120.4(7) . . ?
C13 N12 H12 119.8 . . ?
N11 N12 H12 119.8 . . ?
O14 C13 N15 125.7(6) . . ?
O14 C13 N12 119.8(7) . . ?
N15 C13 N12 114.5(7) . . ?
C13 N15 N16 115.9(7) . . ?
C13 N15 H15 122.1 . . ?
N16 N15 H15 122.0 . . ?
C17 N16 N15 115.8(7) . . ?
N16 C17 C18 119.6(7) . . ?
N16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C23 C18 C19 121.3(6) . . ?
C23 C18 C17 118.0(6) . . ?
C19 C18 C17 120.4(6) . . ?
C20 C19 C18 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.1(6) . . ?
C22 C21 C24 122.6(7) . . ?
C20 C21 C24 118.1(7) . . ?
C21 C22 C23 121.1(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 118.6(6) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C28 N27 C32 116.1 . . ?
C28 N27 Cd01 120.99(14) . . ?
C32 N27 Cd01 122.67(14) . . ?
N27 C28 C29 124.5 . . ?
N27 C28 H28 117.8 . . ?
C29 C28 H28 117.8 . . ?
N27 C32 C31 124.0 . . ?
N27 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C28 C29 C30 119.0 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C32 C31 C30 119.3 . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C30 C29 117.2 . . ?
C31 C30 C33B 115.0(5) . . ?
C29 C30 C33B 127.5(5) . . ?
C31 C30 C33A 126.2(2) . . ?
C29 C30 C33A 109.8(3) . . ?
N37A C33A C42A 121.7 . . ?
N37A C33A C30 104.74(15) . . ?
C42A C33A C30 110.63(15) . . ?
C33A N37A N36A 116.9 . . ?
N37A N36A C38A 118.6 . . ?
N37A N36A H36A 113.5 . . ?
C38A N36A H36A 117.6 . . ?
C41A C38A N36A 117.0 . . ?
C41A C38A C50 139.9(4) . . ?
N36A C38A C50 101.9(4) . . ?
C38A C41A C43A 129.6 . . ?
C38A C41A C42A 118.5 . . ?
C43A C41A C42A 107.5 . . ?
C33A C42A C41A 106.7 . . ?
C33A C42A C46A 116.8 . . ?
C41A C42A C46A 101.1 . . ?
C33A C42A H42A 110.6 . . ?
C41A C42A H42A 110.6 . . ?
C46A C42A H42A 110.6 . . ?
C41A C43A C47A 95.4 . . ?
C41A C43A C45A 112.1 . . ?
C47A C43A C45A 102.2 . . ?
C41A C43A H43A 115.0 . . ?
C47A C43A H43A 115.0 . . ?
C45A C43A H43A 115.0 . . ?
C46A C47A C43A 97.4 . . ?
C46A C47A H47A 112.3 . . ?
C43A C47A H47A 112.3 . . ?
C46A C47A H47B 112.3 . . ?
C43A C47A H47B 112.3 . . ?
H47A C47A H47B 109.9 . . ?
C47A C46A C42A 98.3 . . ?
C47A C46A C44A 102.0 . . ?
C42A C46A C44A 110.0 . . ?
C47A C46A H46A 114.9 . . ?
C42A C46A H46A 114.9 . . ?
C44A C46A H46A 114.9 . . ?
C46A C44A C45A 103.4 . . ?
C46A C44A H44A 111.1 . . ?
C45A C44A H44A 111.1 . . ?
C46A C44A H44B 111.1 . . ?
C45A C44A H44B 111.1 . . ?
H44A C44A H44B 109.0 . . ?
C43A C45A C44A 101.8 . . ?
C43A C45A H45A 111.4 . . ?
C44A C45A H45A 111.4 . . ?
C43A C45A H45B 111.4 . . ?
C44A C45A H45B 111.4 . . ?
H45A C45A H45B 109.3 . . ?
C55 C50 C38B 117.7(9) . . ?
C55 C50 C38A 134.2(9) . . ?
C55 C50 C51 116.9(6) . . ?
C38B C50 C51 125.2(8) . . ?
C38A C50 C51 100.6(6) . . ?
C54 C55 C50 118.7(8) . . ?
C54 C55 H55 120.6 . . ?
C50 C55 H55 120.6 . . ?
C52 C51 C50 111.6(3) . . ?
C52 C51 H51 124.2 . . ?
C50 C51 H51 124.2 . . ?
C55 C54 N53 130.4(5) . . ?
C55 C54 H54 114.8 . . ?
N53 C54 H54 114.8 . . ?
N53 C52 C51 124.2 . . ?
N53 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
C54 N53 C52 116.1 . . ?
C54 N53 Cd01 130.7 . 1_545 ?
C52 N53 Cd01 113.2 . 1_545 ?
O25 C24 O26 120.4 . . ?
O25 C24 C21 120.2(4) . . ?
O26 C24 C21 119.3(4) . . ?
O25 C24 C21B 122.7(8) . . ?
O26 C24 C21B 116.9(8) . . ?
C24 O25 Cd01 102.3 . . ?
C24 O26 Cd01 168.76(12) . 2 ?
C24 O26 Cd01 85.2 . . ?
Cd01 O26 Cd01 105.85(12) 2 . ?
N27 Cd01 O25 91.70(6) . . ?
N27 Cd01 N53 176.07(6) . 1_565 ?
O25 Cd01 N53 91.8 . 1_565 ?
N27 Cd01 O26 89.26(7) . 2 ?
O25 Cd01 O26 126.14(10) . 2 ?
N53 Cd01 O26 87.2 1_565 2 ?
N27 Cd01 O2 93.40(11) . 1_455 ?
O25 Cd01 O2 84.33(9) . 1_455 ?
N53 Cd01 O2 88.73(8) 1_565 1_455 ?
O26 Cd01 O2 149.35(9) 2 1_455 ?
N27 Cd01 O1 88.62(11) . 1_455 ?
O25 Cd01 O1 138.88(10) . 1_455 ?
N53 Cd01 O1 89.92(8) 1_565 1_455 ?
O26 Cd01 O1 94.98(9) 2 1_455 ?
O2 Cd01 O1 54.63(11) 1_455 1_455 ?
N27 Cd01 O26 89.78(8) . . ?
O25 Cd01 O26 52.1 . . ?
N53 Cd01 O26 91.0 1_565 . ?
O26 Cd01 O26 74.10(10) 2 . ?
O2 Cd01 O26 136.36(9) 1_455 . ?
O1 Cd01 O26 168.99(10) 1_455 . ?
N27 Cd01 C3 91.25(12) . 1_455 ?
O25 Cd01 C3 111.36(12) . 1_455 ?
N53 Cd01 C3 89.14(9) 1_565 1_455 ?
O26 Cd01 C3 122.45(11) 2 1_455 ?
O2 Cd01 C3 27.06(13) 1_455 1_455 ?
O1 Cd01 C3 27.57(13) 1_455 1_455 ?
O26 Cd01 C3 163.42(12) . 1_455 ?
C5B C4B C9B 120.0 . . ?
C5B C4B C3 116.7(15) . . ?
C9B C4B C3 123.1(14) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B C10B 118.9(13) . . ?
C8B C7B C10B 121.1(13) . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C4B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C4B C9B H9B 120.0 . . ?
N11B C10B C7B 118(2) . . ?
N11B C10B H10B 120.8 . . ?
C7B C10B H10B 120.8 . . ?
C10B N11B N12B 114(2) . . ?
N11B N12B C13B 124(2) . . ?
N11B N12B H12B 118.0 . . ?
C13B N12B H12B 118.0 . . ?
O14B C13B N15B 126.2(18) . . ?
O14B C13B N12B 122(2) . . ?
N15B C13B N12B 112(2) . . ?
N16B N15B C13B 115.0(18) . . ?
N16B N15B H15B 122.5 . . ?
C13B N15B H15B 122.5 . . ?
N15B N16B C17B 115.0(19) . . ?
N16B C17B C18B 113.7(19) . . ?
N16B C17B H17B 123.2 . . ?
C18B C17B H17B 123.2 . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C17B 125.1(13) . . ?
C23B C18B C17B 114.8(13) . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B C24 115.6(12) . . ?
C22B C21B C24 122.6(12) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
C42B C33B N37B 117.0 . . ?
C42B C33B C30 124.7(8) . . ?
N37B C33B C30 116.3(8) . . ?
N36B N37B C33B 118.6 . . ?
N36B N37B H37B 115.6 . . ?
C33B N37B H37B 105.5 . . ?
C38B N36B N37B 116.9 . . ?
N36B C38B C41B 121.7 . . ?
N36B C38B C50 107.1(9) . . ?
C41B C38B C50 129.1(9) . . ?
C38B C41B C42B 106.7 . . ?
C38B C41B C43B 116.8 . . ?
C42B C41B C43B 101.1 . . ?
C38B C41B H41B 110.6 . . ?
C42B C41B H41B 110.6 . . ?
C43B C41B H41B 110.6 . . ?
C33B C42B C46B 129.6 . . ?
C33B C42B C41B 118.5 . . ?
C46B C42B C41B 107.5 . . ?
C47B C43B C41B 98.3 . . ?
C47B C43B C45B 102.0 . . ?
C41B C43B C45B 110.0 . . ?
C47B C43B H43B 114.9 . . ?
C41B C43B H43B 114.9 . . ?
C45B C43B H43B 114.9 . . ?
C43B C47B C46B 97.4 . . ?
C43B C47B H47C 112.3 . . ?
C46B C47B H47C 112.3 . . ?
C43B C47B H47D 112.3 . . ?
C46B C47B H47D 112.3 . . ?
H47C C47B H47D 109.9 . . ?
C42B C46B C47B 95.4 . . ?
C42B C46B C44B 112.1 . . ?
C47B C46B C44B 102.2 . . ?
C42B C46B H46B 115.0 . . ?
C47B C46B H46B 115.0 . . ?
C44B C46B H46B 115.0 . . ?
C46B C44B C45B 101.8 . . ?
C46B C44B H44C 111.4 . . ?
C45B C44B H44C 111.4 . . ?
C46B C44B H44D 111.4 . . ?
C45B C44B H44D 111.4 . . ?
H44C C44B H44D 109.3 . . ?
C43B C45B C44B 103.4 . . ?
C43B C45B H45C 111.1 . . ?
C44B C45B H45C 111.1 . . ?
C43B C45B H45D 111.1 . . ?
C44B C45B H45D 111.1 . . ?
H45C C45B H45D 109.0 . . ?
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
O1 C3 1.263(6) . ?
O1 Cd01 2.454(4) 1_655 ?
O2 C3 1.244(6) . ?
O2 Cd01 2.350(15) 1_655 ?
C3 C4B 1.463(14) . ?
C3 C4 1.527(9) . ?
C3 Cd01 2.728(10) 1_655 ?
C4 C5 1.376(9) . ?
C4 C9 1.398(9) . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(9) . ?
C7 C10 1.454(10) . ?
C8 C9 1.367(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N11 1.283(9) . ?
C10 H10 0.9300 . ?
N11 N12 1.385(10) . ?
N12 C13 1.372(8) . ?
N12 H12 0.8600 . ?
C13 O14 1.240(10) . ?
C13 N15 1.351(11) . ?
N15 N16 1.380(8) . ?
N15 H15 0.8600 . ?
N16 C17 1.280(11) . ?
C17 C18 1.487(9) . ?
C17 H17 0.9300 . ?
C18 C23 1.394(9) . ?
C18 C19 1.397(9) . ?
C19 C20 1.382(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.428(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(10) . ?
C21 C24 1.457(8) . ?
C22 C23 1.411(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N27 C28 1.3331 . ?
N27 C32 1.3494 . ?
N27 Cd01 2.280(2) . ?
C28 C29 1.3845 . ?
C28 H28 0.9300 . ?
C32 C31 1.3829 . ?
C32 H32 0.9300 . ?
C29 C30 1.4002 . ?
C29 H29 0.9300 . ?
C31 C30 1.3940 . ?
C31 H31 0.9300 . ?
C30 C33B 1.444(9) . ?
C30 C33A 1.668(3) . ?
C33A N37A 1.2803 . ?
C33A C42A 1.5087 . ?
N37A N36A 1.3906 . ?
N36A C38A 1.3977 . ?
N36A H36A 0.9193 . ?
C38A C41A 1.3351 . ?
C38A C50 1.572(8) . ?
C41A C43A 1.5187 . ?
C41A C42A 1.5352 . ?
C42A C46A 1.5523 . ?
C42A H42A 0.9800 . ?
C43A C47A 1.5313 . ?
C43A C45A 1.5487 . ?
C43A H43A 0.9800 . ?
C47A C46A 1.5207 . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C46A C44A 1.5568 . ?
C46A H46A 0.9800 . ?
C44A C45A 1.6148 . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C50 C55 1.319(13) . ?
C50 C38B 1.531(11) . ?
C50 C51 1.643(10) . ?
C55 C54 1.284(8) . ?
C55 H55 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C54 N53 1.3436 . ?
C54 H54 0.9300 . ?
C52 N53 1.3437 . ?
C52 H52 0.9300 . ?
N53 Cd01 2.2959 1_545 ?
C24 O25 1.2345 . ?
C24 O26 1.2767 . ?
C24 C21B 1.551(15) . ?
O25 Cd01 2.2911 . ?
O26 Cd01 2.305(4) 2 ?
O26 Cd01 2.6269 . ?
C4B C5B 1.3900 . ?
C4B C9B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9300 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.3900 . ?
C7B C10B 1.52(3) . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9300 . ?
C9B H9B 0.9300 . ?
C10B N11B 1.28(3) . ?
C10B H10B 0.9300 . ?
N11B N12B 1.36(3) . ?
N12B C13B 1.39(2) . ?
N12B H12B 0.8600 . ?
C13B O14B 1.24(3) . ?
C13B N15B 1.37(3) . ?
N15B N16B 1.32(2) . ?
N15B H15B 0.8600 . ?
N16B C17B 1.37(4) . ?
C17B C18B 1.52(3) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C33B C42B 1.3351 . ?
C33B N37B 1.3977 . ?
N37B N36B 1.3907 . ?
N37B H37B 0.9287 . ?
N36B C38B 1.2803 . ?
C38B C41B 1.5087 . ?
C41B C42B 1.5351 . ?
C41B C43B 1.5523 . ?
C41B H41B 0.9800 . ?
C42B C46B 1.5188 . ?
C43B C47B 1.5207 . ?
C43B C45B 1.5567 . ?
C43B H43B 0.9800 . ?
C47B C46B 1.5313 . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C46B C44B 1.5486 . ?
C46B H46B 0.9800 . ?
C44B C45B 1.6149 . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
