#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:12:01 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/73/4127391.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_4127391
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            'C84 H81.9 Cd2 N8 O14'
_chemical_formula_weight         1652.27
_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                116.236(2)
_cell_angle_beta                 108.509(2)
_cell_angle_gamma                93.369(2)
_cell_formula_units_Z            2
_cell_length_a                   19.4978(9)
_cell_length_b                   15.4920(8)
_cell_length_c                   15.3385(7)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.41
_cell_volume                     3831.4(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43736
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.786
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9357
_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    1.432
_exptl_crystal_description       'rhombohedral plate'
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         16234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0243P)²+4.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12997
_reflns_number_total             16234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05961_si_002.cif
_cod_data_source_block           CdPCP_P2_100K
_cod_original_formula_sum        'C84 H81.90 Cd2 N8 O14'
_cod_database_code               4127391
_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   0.821
_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 -0.07469(2) 1.10409(2) 0.98758(2) 0.01641(6) Uani 1 1 d . . . . .
N44 N 0.88289(12) 1.12314(17) -0.87935(17) 0.0175(5) Uani 1 1 d . . . . .
C43 C 0.84078(16) 1.0444(2) -0.8901(2) 0.0214(6) Uani 1 1 d . . . . .
H43 H 0.830337 0.982485 -0.951244 0.026 Uiso 1 1 calc R U . . .
C42 C 0.81194(16) 1.0481(2) -0.8180(2) 0.0205(6) Uani 1 1 d . . . . .
H42 H 0.782112 0.990138 -0.830065 0.025 Uiso 1 1 calc R U . . .
C41 C 0.82695(15) 1.1384(2) -0.7262(2) 0.0201(6) Uani 1 1 d . . . . .
C46 C 0.87266(17) 1.2191(2) -0.7141(2) 0.0254(7) Uani 1 1 d . . . . .
H46 H 0.885955 1.281417 -0.652354 0.030 Uiso 1 1 calc R U . . .
C45 C 0.89872(16) 1.2088(2) -0.7913(2) 0.0223(6) Uani 1 1 d . . . . .
H45 H 0.929240 1.265117 -0.781308 0.027 Uiso 1 1 calc R U . . .
C40 C 0.79370(16) 1.1499(2) -0.6496(2) 0.0234(6) Uani 1 1 d . . . . .
H40 H 0.806565 1.213192 -0.589139 0.028 Uiso 1 1 calc R U . . .
C39 C 0.74655(16) 1.0774(2) -0.6591(2) 0.0215(6) Uani 1 1 d . . . . .
H39 H 0.735834 1.013854 -0.718357 0.026 Uiso 1 1 calc R U . . .
C36 C 0.70989(16) 1.0865(2) -0.5871(2) 0.0209(6) Uani 1 1 d . . . . .
C35 C 0.67175(16) 1.0004(2) -0.5977(2) 0.0237(6) Uani 1 1 d . . . . .
H35 H 0.669430 0.937598 -0.652388 0.028 Uiso 1 1 calc R U . . .
C34 C 0.63766(16) 1.0058(2) -0.5299(2) 0.0233(6) Uani 1 1 d . . . . .
H34 H 0.612828 0.946696 -0.537656 0.028 Uiso 1 1 calc R U . . .
C33 C 0.63933(16) 1.0980(2) -0.4495(2) 0.0244(7) Uani 1 1 d . . . . .
C38 C 0.67578(18) 1.1827(2) -0.4411(2) 0.0287(7) Uani 1 1 d . . . . .
H38 H 0.676506 1.245727 -0.388247 0.034 Uiso 1 1 calc R U . . .
C37 C 0.71074(17) 1.1774(2) -0.5074(2) 0.0275(7) Uani 1 1 d . . . . .
H37 H 0.735977 1.236710 -0.498793 0.033 Uiso 1 1 calc R U . . .
C32 C 0.60388(17) 1.1096(2) -0.3745(2) 0.0257(7) Uani 1 1 d . . . . .
H32 H 0.602534 1.175090 -0.329342 0.031 Uiso 1 1 calc R U . . .
C31 C 0.57362(17) 1.0377(2) -0.3637(2) 0.0273(7) Uani 1 1 d . . . . .
H31 H 0.574431 0.972046 -0.409101 0.033 Uiso 1 1 calc R U . . .
C28 C 0.53911(16) 1.0507(2) -0.2880(2) 0.0223(6) Uani 1 1 d . . . . .
C27 C 0.50588(17) 0.9678(2) -0.2897(2) 0.0247(7) Uani 1 1 d . . . . .
H27 H 0.505825 0.903478 -0.339555 0.030 Uiso 1 1 calc R U . . .
C26 C 0.47310(16) 0.9787(2) -0.2193(2) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.450829 0.920878 -0.222081 0.026 Uiso 1 1 calc R U . . .
N25 N 0.47105(13) 1.06680(17) -0.14724(17) 0.0195(5) Uani 1 1 d . . . . .
C30 C 0.50228(17) 1.1469(2) -0.1461(2) 0.0252(7) Uani 1 1 d . . . . .
H30 H 0.500671 1.210149 -0.096210 0.030 Uiso 1 1 calc R U . . .
C29 C 0.53651(17) 1.1426(2) -0.2133(2) 0.0260(7) Uani 1 1 d . . . . .
H29 H 0.558199 1.201712 -0.208788 0.031 Uiso 1 1 calc R U . . .
Cd24 Cd 0.41813(2) 1.08557(2) -0.02548(2) 0.01520(6) Uani 1 1 d . . . . .
N21 N 0.37466(12) 1.09839(16) 0.10392(17) 0.0173(5) Uani 1 1 d . . . . .
C20 C 0.33293(15) 1.0184(2) 0.0925(2) 0.0190(6) Uani 1 1 d . . . . .
H20 H 0.323948 0.956526 0.031931 0.023 Uiso 1 1 calc R U . . .
C19 C 0.30282(15) 1.0211(2) 0.1627(2) 0.0198(6) Uani 1 1 d . . . . .
H19 H 0.273659 0.962279 0.149958 0.024 Uiso 1 1 calc R U . . .
C18 C 0.31508(15) 1.1107(2) 0.2534(2) 0.0189(6) Uani 1 1 d . . . . .
C23 C 0.35979(15) 1.1936(2) 0.2670(2) 0.0194(6) Uani 1 1 d . . . . .
H23 H 0.370992 1.255930 0.327965 0.023 Uiso 1 1 calc R U . . .
C22 C 0.38757(15) 1.1844(2) 0.1916(2) 0.0192(6) Uani 1 1 d . . . . .
H22 H 0.417286 1.241716 0.202263 0.023 Uiso 1 1 calc R U . . .
C17 C 0.28079(15) 1.1193(2) 0.3282(2) 0.0207(6) Uani 1 1 d . . . . .
H17 H 0.287403 1.183424 0.384307 0.025 Uiso 1 1 calc R U . . .
C16 C 0.24058(16) 1.0422(2) 0.3224(2) 0.0217(6) Uani 1 1 d . . . . .
H16 H 0.236480 0.978779 0.266976 0.026 Uiso 1 1 calc R U . . .
C13 C 0.20247(16) 1.0438(2) 0.3906(2) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.17110(16) 0.9541(2) 0.3794(2) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.173854 0.893539 0.326470 0.026 Uiso 1 1 calc R U . . .
C11 C 0.13616(16) 0.9528(2) 0.4444(2) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.115500 0.891103 0.435689 0.026 Uiso 1 1 calc R U . . .
C10 C 0.13053(16) 1.0398(2) 0.5224(2) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.16010(17) 1.1289(2) 0.5312(2) 0.0260(7) Uani 1 1 d . . . . .
H15 H 0.155787 1.189256 0.582588 0.031 Uiso 1 1 calc R U . . .
C14 C 0.19526(16) 1.1315(2) 0.4675(2) 0.0238(6) Uani 1 1 d . . . . .
H14 H 0.214926 1.193348 0.475556 0.029 Uiso 1 1 calc R U . . .
C9 C 0.09352(16) 1.0343(2) 0.5908(2) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.075742 0.970372 0.579515 0.028 Uiso 1 1 calc R U . . .
C8 C 0.08284(16) 1.1111(2) 0.6668(2) 0.0249(7) Uani 1 1 d . . . . .
H8 H 0.098772 1.174894 0.676332 0.030 Uiso 1 1 calc R U . . .
C5 C 0.04873(15) 1.1055(2) 0.7369(2) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.01705(16) 1.0172(2) 0.7280(2) 0.0246(7) Uani 1 1 d . . . . .
H4 H 0.017251 0.955343 0.674194 0.030 Uiso 1 1 calc R U . . .
C3 C -0.01446(16) 1.0203(2) 0.7978(2) 0.0233(6) Uani 1 1 d . . . . .
H3 H -0.035613 0.959310 0.790241 0.028 Uiso 1 1 calc R U . . .
N2 N -0.01691(13) 1.10405(18) 0.87525(18) 0.0217(5) Uani 1 1 d . . . . .
C7 C 0.01317(17) 1.1895(2) 0.8842(2) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.011727 1.250178 0.938410 0.033 Uiso 1 1 calc R U . . .
C6 C 0.04598(18) 1.1925(2) 0.8178(2) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.066916 1.254542 0.827480 0.035 Uiso 1 1 calc R U . . .
O47 O -0.13376(10) 0.94433(13) 0.90360(14) 0.0190(4) Uani 1 1 d . . . . .
C48 C -0.09953(15) 0.8756(2) 0.8922(2) 0.0164(6) Uani 1 1 d . . . . .
O49 O -0.03460(10) 0.88240(14) 0.89300(15) 0.0206(4) Uani 1 1 d . . . . .
C50 C -0.13941(15) 0.7815(2) 0.8768(2) 0.0170(6) Uani 1 1 d . . . . .
C51 C -0.10929(16) 0.6983(2) 0.8501(2) 0.0215(6) Uani 1 1 d . . . . .
H51 H -0.064035 0.700984 0.839323 0.026 Uiso 1 1 calc R U . . .
C52 C -0.14457(16) 0.6119(2) 0.8393(2) 0.0245(7) Uani 1 1 d . . . . .
H52 H -0.124605 0.554863 0.819129 0.029 Uiso 1 1 calc R U . . .
C53 C -0.20943(16) 0.6096(2) 0.8582(2) 0.0209(6) Uani 1 1 d . . . . .
C54 C -0.24112(16) 0.6901(2) 0.8823(2) 0.0221(6) Uani 1 1 d . . . . .
H54 H -0.286421 0.686924 0.892937 0.026 Uiso 1 1 calc R U . . .
C55 C -0.20636(15) 0.7755(2) 0.8909(2) 0.0191(6) Uani 1 1 d . . . . .
H55 H -0.228368 0.830811 0.906683 0.023 Uiso 1 1 calc R U . . .
O56 O -0.24969(11) 0.52572(14) 0.84598(17) 0.0261(5) Uani 1 1 d . . . . .
C57 C -0.21497(16) 0.4635(2) 0.8788(2) 0.0208(6) Uani 1 1 d . . . . .
C58 C -0.14385(16) 0.4915(2) 0.9539(2) 0.0250(7) Uani 1 1 d . . . . .
H58 H -0.114128 0.556350 0.985738 0.030 Uiso 1 1 calc R U . . .
C59 C -0.11676(16) 0.4222(2) 0.9819(2) 0.0227(6) Uani 1 1 d . . . . .
H59 H -0.067849 0.440112 1.032995 0.027 Uiso 1 1 calc R U . . .
C60 C -0.15990(15) 0.3278(2) 0.9365(2) 0.0178(6) Uani 1 1 d . . . . .
C61 C -0.23171(15) 0.3026(2) 0.8626(2) 0.0199(6) Uani 1 1 d . . . . .
H61 H -0.261915 0.238133 0.831543 0.024 Uiso 1 1 calc R U . . .
C62 C -0.25972(16) 0.3704(2) 0.8338(2) 0.0209(6) Uani 1 1 d . . . . .
H62 H -0.308990 0.353051 0.783886 0.025 Uiso 1 1 calc R U . . .
C63 C -0.12995(15) 0.2527(2) 0.9651(2) 0.0187(6) Uani 1 1 d . . . . .
O64 O -0.06931(11) 0.28018(14) 1.04257(15) 0.0224(4) Uani 1 1 d . . . . .
O65 O -0.16668(11) 0.16391(14) 0.90861(15) 0.0211(4) Uani 1 1 d . . . . .
O66 O 0.36608(11) 0.92309(13) -0.10507(14) 0.0190(4) Uani 1 1 d . . . . .
C67 C 0.40001(15) 0.85517(19) -0.10637(19) 0.0159(6) Uani 1 1 d . . . . .
O68 O 0.46586(10) 0.85815(14) -0.10124(14) 0.0202(4) Uani 1 1 d . . . . .
C69 C 0.35766(15) 0.76640(19) -0.1142(2) 0.0163(6) Uani 1 1 d . . . . .
C70 C 0.39135(16) 0.6893(2) -0.1143(2) 0.0192(6) Uani 1 1 d . . . . .
H70 H 0.440550 0.692060 -0.112781 0.023 Uiso 1 1 calc R U . . .
C71 C 0.35419(16) 0.6089(2) -0.1166(2) 0.0211(6) Uani 1 1 d . . . . .
H71 H 0.377365 0.556423 -0.117485 0.025 Uiso 1 1 calc R U . . .
C72 C 0.28254(16) 0.6059(2) -0.1175(2) 0.0197(6) Uani 1 1 d . . . . .
C73 C 0.24796(16) 0.6814(2) -0.1185(2) 0.0200(6) Uani 1 1 d . . . . .
H73 H 0.198805 0.678624 -0.119813 0.024 Uiso 1 1 calc R U . . .
C74 C 0.28533(15) 0.7606(2) -0.1174(2) 0.0176(6) Uani 1 1 d . . . . .
H74 H 0.261331 0.811808 -0.118812 0.021 Uiso 1 1 calc R U . . .
O75 O 0.23891(11) 0.52745(14) -0.12497(17) 0.0248(5) Uani 1 1 d . . . . .
C76 C 0.27141(15) 0.4566(2) -0.1054(2) 0.0199(6) Uani 1 1 d . . . . .
C77 C 0.24007(16) 0.3591(2) -0.1814(2) 0.0225(6) Uani 1 1 d . . . . .
H77 H 0.200523 0.342607 -0.245679 0.027 Uiso 1 1 calc R U . . .
C78 C 0.26705(16) 0.2850(2) -0.1630(2) 0.0218(6) Uani 1 1 d . . . . .
H78 H 0.245510 0.217482 -0.214641 0.026 Uiso 1 1 calc R U . . .
C79 C 0.32523(15) 0.3094(2) -0.0697(2) 0.0185(6) Uani 1 1 d . . . . .
C80 C 0.35605(15) 0.4085(2) 0.0058(2) 0.0186(6) Uani 1 1 d . . . . .
H80 H 0.396280 0.425471 0.069566 0.022 Uiso 1 1 calc R U . . .
C81 C 0.32858(16) 0.4829(2) -0.0111(2) 0.0219(6) Uani 1 1 d . . . . .
H81 H 0.348749 0.550503 0.041203 0.026 Uiso 1 1 calc R U . . .
C82 C 0.35684(15) 0.2301(2) -0.0508(2) 0.0179(6) Uani 1 1 d . . . . .
O83 O 0.41622(11) 0.25543(14) 0.02735(15) 0.0225(4) Uani 1 1 d . . . . .
O84 O 0.32324(11) 0.14087(14) -0.11509(15) 0.0216(4) Uani 1 1 d . . . . .
O85 O 0.43771(12) 0.65981(17) -0.74014(18) 0.0375(6) Uani 1 1 d . . . . .
C86 C 0.50384(18) 0.6850(2) -0.6796(3) 0.0301(7) Uani 1 1 d . . . . .
C87 C 0.5263(2) 0.7377(3) -0.5620(2) 0.0376(8) Uani 1 1 d . . . . .
H87A H 0.540612 0.691863 -0.535126 0.056 Uiso 1 1 calc R U . . .
H87B H 0.484308 0.761309 -0.544787 0.056 Uiso 1 1 calc R U . . .
H87C H 0.568499 0.794086 -0.529578 0.056 Uiso 1 1 calc R U . . .
N88 N 0.55747(15) 0.6664(2) -0.7173(2) 0.0365(7) Uani 1 1 d . . . . .
C89 C 0.5377(2) 0.6176(3) -0.8313(3) 0.0437(9) Uani 1 1 d . . . . .
H89A H 0.491688 0.632672 -0.864700 0.066 Uiso 1 1 calc R U . . .
H89B H 0.530337 0.545877 -0.859273 0.066 Uiso 1 1 calc R U . . .
H89C H 0.577911 0.641682 -0.846226 0.066 Uiso 1 1 calc R U . . .
C90 C 0.6362(2) 0.6923(4) -0.6499(3) 0.0613(12) Uani 1 1 d . . . . .
H90A H 0.641311 0.680145 -0.590914 0.092 Uiso 1 1 calc R U . . .
H90B H 0.657156 0.762423 -0.622824 0.092 Uiso 1 1 calc R U . . .
H90C H 0.662989 0.651683 -0.690908 0.092 Uiso 1 1 calc R U . . .
O91 O 0.4106(7) 0.4176(11) -0.5206(12) 0.074(5) Uani 0.684(12) 1 d . . P A 1
C92 C 0.4251(4) 0.5088(5) -0.4536(6) 0.0371(19) Uani 0.684(12) 1 d . . P A 1
C93 C 0.4762(8) 0.5458(10) -0.3395(10) 0.044(3) Uani 0.684(12) 1 d . . P A 1
H93A H 0.488083 0.489277 -0.329724 0.067 Uiso 0.684(12) 1 calc R U P A 1
H93B H 0.451146 0.581950 -0.293038 0.067 Uiso 0.684(12) 1 calc R U P A 1
H93C H 0.522171 0.589911 -0.322408 0.067 Uiso 0.684(12) 1 calc R U P A 1
N94 N 0.3962(3) 0.5755(4) -0.4782(5) 0.0377(17) Uani 0.684(12) 1 d . . P A 1
C95 C 0.4165(7) 0.6790(10) -0.4017(8) 0.047(3) Uani 0.684(12) 1 d . . P A 1
H95A H 0.412076 0.686761 -0.336864 0.071 Uiso 0.684(12) 1 calc R U P A 1
H95B H 0.383325 0.713654 -0.429709 0.071 Uiso 0.684(12) 1 calc R U P A 1
H95C H 0.468002 0.707070 -0.386365 0.071 Uiso 0.684(12) 1 calc R U P A 1
C96 C 0.3577(12) 0.5489(13) -0.5874(12) 0.049(4) Uani 0.684(12) 1 d . . P A 1
H96A H 0.385339 0.589059 -0.605376 0.073 Uiso 0.684(12) 1 calc R U P A 1
H96B H 0.307641 0.561065 -0.598410 0.073 Uiso 0.684(12) 1 calc R U P A 1
H96C H 0.353930 0.478673 -0.632355 0.073 Uiso 0.684(12) 1 calc R U P A 1
O103 O 0.1571(3) 0.6102(4) 0.4289(5) 0.0526(15) Uani 0.766(12) 1 d . . P B 1
C104 C 0.0892(5) 0.5828(5) 0.3879(6) 0.072(3) Uani 0.766(12) 1 d . . P B 1
C105 C 0.0386(8) 0.5198(10) 0.4149(11) 0.113(5) Uani 0.766(12) 1 d . . P B 1
H12A H 0.070529 0.507898 0.470305 0.169 Uiso 0.766(12) 1 calc R U P B 1
H12B H 0.011071 0.456310 0.351635 0.169 Uiso 0.766(12) 1 calc R U P B 1
H12C H 0.003355 0.556936 0.439184 0.169 Uiso 0.766(12) 1 calc R U P B 1
N106 N 0.0515(5) 0.6045(5) 0.3152(5) 0.081(3) Uani 0.766(12) 1 d . . P B 1
C107 C -0.0300(7) 0.5747(12) 0.2653(10) 0.118(6) Uani 0.766(12) 1 d . . P B 1
H12D H -0.046299 0.502992 0.235042 0.177 Uiso 0.766(12) 1 calc R U P B 1
H12F H -0.047007 0.592580 0.209450 0.177 Uiso 0.766(12) 1 calc R U P B 1
H12E H -0.051020 0.608721 0.318068 0.177 Uiso 0.766(12) 1 calc R U P B 1
C108 C 0.0917(7) 0.6548(7) 0.2818(8) 0.063(2) Uani 0.766(12) 1 d . . P B 1
H12G H 0.145175 0.668947 0.322206 0.094 Uiso 0.766(12) 1 calc R U P B 1
H12H H 0.076775 0.717004 0.293446 0.094 Uiso 0.766(12) 1 calc R U P B 1
H12I H 0.081020 0.613042 0.206752 0.094 Uiso 0.766(12) 1 calc R U P B 1
O115 O -0.1118(2) 0.6465(3) 0.4366(3) 0.0956(13) Uani 1 1 d . . . . .
C116 C -0.1313(3) 0.6578(4) 0.5106(5) 0.0792(16) Uani 1 1 d . . . . .
C117 C -0.0882(3) 0.7368(4) 0.6234(4) 0.0828(17) Uani 1 1 d . . . . .
H13A H -0.045706 0.777352 0.627187 0.124 Uiso 1 1 calc R U . . .
H13B H -0.070235 0.705432 0.666834 0.124 Uiso 1 1 calc R U . . .
H13C H -0.120640 0.778718 0.649258 0.124 Uiso 1 1 calc R U . . .
N118 N -0.1902(2) 0.5987(3) 0.4919(3) 0.0732(12) Uani 1 1 d . . . . .
C119 C -0.2171(3) 0.6068(4) 0.5767(4) 0.0752(15) Uani 1 1 d . . . . .
H13D H -0.204614 0.554719 0.594532 0.113 Uiso 1 1 calc R U . . .
H13E H -0.271184 0.599147 0.551250 0.113 Uiso 1 1 calc R U . . .
H13F H -0.193049 0.671742 0.639470 0.113 Uiso 1 1 calc R U . . .
C120 C -0.2331(3) 0.5125(4) 0.3890(3) 0.094(2) Uani 1 1 d . . . . .
H13G H -0.210575 0.508417 0.339036 0.141 Uiso 1 1 calc R U . . .
H13H H -0.284408 0.519005 0.363699 0.141 Uiso 1 1 calc R U . . .
H13I H -0.233155 0.452313 0.395478 0.141 Uiso 1 1 calc R U . . .
O97 O 0.4176(10) 0.4304(18) -0.526(2) 0.027(3) Uani 0.316(12) 1 d . . P A 2
C98 C 0.4054(9) 0.5058(14) -0.5066(14) 0.048(5) Uani 0.316(12) 1 d . . P A 2
C99 C 0.347(3) 0.529(3) -0.592(3) 0.075(13) Uani 0.316(12) 1 d . . P A 2
H11A H 0.374715 0.558451 -0.619448 0.113 Uiso 0.316(12) 1 calc R U P A 2
H11B H 0.319748 0.574658 -0.558076 0.113 Uiso 0.316(12) 1 calc R U P A 2
H11C H 0.312277 0.466821 -0.650130 0.113 Uiso 0.316(12) 1 calc R U P A 2
N100 N 0.4263(6) 0.5787(8) -0.4070(10) 0.039(4) Uani 0.316(12) 1 d . . P A 2
C101 C 0.4066(19) 0.681(2) -0.376(2) 0.067(8) Uani 0.316(12) 1 d . . P A 2
H11D H 0.416810 0.706602 -0.419628 0.100 Uiso 0.316(12) 1 calc R U P A 2
H11E H 0.436737 0.726498 -0.301775 0.100 Uiso 0.316(12) 1 calc R U P A 2
H11F H 0.353745 0.673125 -0.387456 0.100 Uiso 0.316(12) 1 calc R U P A 2
C102 C 0.468(2) 0.558(3) -0.325(3) 0.052(8) Uiso 0.316(12) 1 d . . P A 2
H11G H 0.435204 0.512158 -0.319126 0.077 Uiso 0.316(12) 1 calc R U P A 2
H11H H 0.489822 0.619637 -0.257529 0.077 Uiso 0.316(12) 1 calc R U P A 2
H11I H 0.508309 0.527653 -0.341886 0.077 Uiso 0.316(12) 1 calc R U P A 2
O109 O 0.163(3) 0.607(4) 0.431(4) 0.24(3) Uiso 0.234(12) 1 d . . P B 2
C110 C 0.0981(9) 0.6107(11) 0.3539(13) 0.022(4) Uiso 0.234(12) 1 d . . P B 2
C111 C 0.116(3) 0.674(4) 0.294(4) 0.106(18) Uiso 0.234(12) 1 d . . P B 2
N112 N 0.0296(8) 0.5604(10) 0.3424(10) 0.029(4) Uiso 0.234(12) 1 d . . P B 2
C113 C -0.044(3) 0.554(3) 0.269(4) 0.078(11) Uiso 0.234(12) 1 d . . P B 2
C114 C 0.0414(11) 0.5275(17) 0.4169(15) 0.020(4) Uiso 0.234(12) 1 d . . P B 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 105.45(7) . 2_577
O47 Cd1 O65 99.32(7) . 1_565
O49 Cd1 O65 154.90(7) 2_577 1_565
O47 Cd1 N2 100.65(8) . .
O49 Cd1 N2 91.08(7) 2_577 .
O65 Cd1 N2 88.28(8) 1_565 .
O47 Cd1 N44 86.70(7) . 1_457
O49 Cd1 N44 82.56(7) 2_577 1_457
O65 Cd1 N44 95.00(7) 1_565 1_457
N2 Cd1 N44 171.39(8) . 1_457
O47 Cd1 O64 153.63(7) . 1_565
O49 Cd1 O64 99.60(7) 2_577 1_565
O65 Cd1 O64 55.31(6) 1_565 1_565
N2 Cd1 O64 86.85(8) . 1_565
N44 Cd1 O64 88.48(7) 1_457 1_565
O47 Cd1 C63 126.95(8) . 1_565
O49 Cd1 C63 127.27(8) 2_577 1_565
O65 Cd1 C63 27.70(7) 1_565 1_565
N2 Cd1 C63 85.36(8) . 1_565
N44 Cd1 C63 93.85(8) 1_457 1_565
O64 Cd1 C63 27.73(7) 1_565 1_565
C45 N44 C43 117.0(2) . .
C45 N44 Cd1 123.59(19) . 1_653
C43 N44 Cd1 119.42(18) . 1_653
N44 C43 C42 124.0(3) . .
N44 C43 H43 118.0 . .
C42 C43 H43 118.0 . .
C43 C42 C41 119.4(3) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C46 C41 C42 116.3(3) . .
C46 C41 C40 121.1(3) . .
C42 C41 C40 122.5(3) . .
C45 C46 C41 120.4(3) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
N44 C45 C46 122.9(3) . .
N44 C45 H45 118.5 . .
C46 C45 H45 118.5 . .
C39 C40 C41 124.2(3) . .
C39 C40 H40 117.9 . .
C41 C40 H40 117.9 . .
C40 C39 C36 126.0(3) . .
C40 C39 H39 117.0 . .
C36 C39 H39 117.0 . .
C37 C36 C35 117.8(3) . .
C37 C36 C39 123.0(3) . .
C35 C36 C39 119.2(3) . .
C34 C35 C36 121.0(3) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C35 C34 C33 120.5(3) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C38 C33 C34 118.1(3) . .
C38 C33 C32 118.3(3) . .
C34 C33 C32 123.6(3) . .
C37 C38 C33 121.5(3) . .
C37 C38 H38 119.3 . .
C33 C38 H38 119.3 . .
C38 C37 C36 121.1(3) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C31 C32 C33 126.5(3) . .
C31 C32 H32 116.8 . .
C33 C32 H32 116.8 . .
C32 C31 C28 125.8(3) . .
C32 C31 H31 117.1 . .
C28 C31 H31 117.1 . .
C27 C28 C29 116.7(3) . .
C27 C28 C31 119.3(3) . .
C29 C28 C31 123.9(3) . .
C26 C27 C28 120.1(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
N25 C26 C27 123.2(3) . .
N25 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C26 N25 C30 116.9(3) . .
C26 N25 Cd24 123.21(19) . .
C30 N25 Cd24 119.85(19) . .
N25 C30 C29 123.6(3) . .
N25 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
C30 C29 C28 119.5(3) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
O66 Cd24 O68 117.36(7) . 2_675
O66 Cd24 N25 93.69(8) . .
O68 Cd24 N25 88.80(7) 2_675 .
O66 Cd24 N21 85.07(7) . .
O68 Cd24 N21 86.82(7) 2_675 .
N25 Cd24 N21 174.28(8) . .
O66 Cd24 O84 101.33(7) . 1_565
O68 Cd24 O84 141.31(7) 2_675 1_565
N25 Cd24 O84 87.83(7) . 1_565
N21 Cd24 O84 97.89(7) . 1_565
O66 Cd24 O83 154.49(7) . 1_565
O68 Cd24 O83 86.78(7) 2_675 1_565
N25 Cd24 O83 95.03(8) . 1_565
N21 Cd24 O83 88.41(7) . 1_565
O84 Cd24 O83 55.20(6) 1_565 1_565
O66 Cd24 C82 128.53(8) . 1_565
O68 Cd24 C82 113.97(8) 2_675 1_565
N25 Cd24 C82 90.88(8) . 1_565
N21 Cd24 C82 94.27(8) . 1_565
O84 Cd24 C82 27.65(7) 1_565 1_565
O83 Cd24 C82 27.57(7) 1_565 1_565
C22 N21 C20 116.4(2) . .
C22 N21 Cd24 122.83(18) . .
C20 N21 Cd24 120.76(18) . .
N21 C20 C19 124.1(3) . .
N21 C20 H20 118.0 . .
C19 C20 H20 118.0 . .
C20 C19 C18 119.8(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C18 C23 116.4(3) . .
C19 C18 C17 122.3(3) . .
C23 C18 C17 121.3(2) . .
C22 C23 C18 120.0(3) . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
N21 C22 C23 123.3(3) . .
N21 C22 H22 118.3 . .
C23 C22 H22 118.3 . .
C16 C17 C18 124.0(3) . .
C16 C17 H17 118.0 . .
C18 C17 H17 118.0 . .
C17 C16 C13 127.9(3) . .
C17 C16 H16 116.1 . .
C13 C16 H16 116.1 . .
C12 C13 C14 117.9(3) . .
C12 C13 C16 118.9(3) . .
C14 C13 C16 123.1(3) . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C11 C10 121.5(3) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C10 C15 117.5(3) . .
C11 C10 C9 119.3(3) . .
C15 C10 C9 123.1(3) . .
C14 C15 C10 121.6(3) . .
C14 C15 H15 119.2 . .
C10 C15 H15 119.2 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C8 C9 C10 125.8(3) . .
C8 C9 H9 117.1 . .
C10 C9 H9 117.1 . .
C9 C8 C5 125.6(3) . .
C9 C8 H8 117.2 . .
C5 C8 H8 117.2 . .
C6 C5 C4 116.3(3) . .
C6 C5 C8 119.3(3) . .
C4 C5 C8 124.4(3) . .
C3 C4 C5 119.7(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N2 C3 C4 123.6(3) . .
N2 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
C3 N2 C7 117.1(3) . .
C3 N2 Cd1 121.9(2) . .
C7 N2 Cd1 120.9(2) . .
N2 C7 C6 122.6(3) . .
N2 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
C7 C6 C5 120.6(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C48 O47 Cd1 122.62(17) . .
O49 C48 O47 123.7(3) . .
O49 C48 C50 119.0(2) . .
O47 C48 C50 117.3(2) . .
C48 O49 Cd1 131.53(17) . 2_577
C55 C50 C51 118.7(3) . .
C55 C50 C48 120.9(2) . .
C51 C50 C48 120.4(3) . .
C52 C51 C50 120.8(3) . .
C52 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C51 C52 C53 119.1(3) . .
C51 C52 H52 120.5 . .
C53 C52 H52 120.5 . .
C54 C53 O56 115.6(3) . .
C54 C53 C52 121.1(3) . .
O56 C53 C52 123.1(3) . .
C53 C54 C55 119.4(3) . .
C53 C54 H54 120.3 . .
C55 C54 H54 120.3 . .
C54 C55 C50 120.8(3) . .
C54 C55 H55 119.6 . .
C50 C55 H55 119.6 . .
C53 O56 C57 121.7(2) . .
C62 C57 C58 121.5(3) . .
C62 C57 O56 113.8(2) . .
C58 C57 O56 124.5(3) . .
C57 C58 C59 118.5(3) . .
C57 C58 H58 120.8 . .
C59 C58 H58 120.8 . .
C60 C59 C58 121.1(3) . .
C60 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
C59 C60 C61 119.0(3) . .
C59 C60 C63 121.0(2) . .
C61 C60 C63 120.0(2) . .
C62 C61 C60 120.8(3) . .
C62 C61 H61 119.6 . .
C60 C61 H61 119.6 . .
C57 C62 C61 119.1(3) . .
C57 C62 H62 120.5 . .
C61 C62 H62 120.5 . .
O64 C63 O65 123.0(3) . .
O64 C63 C60 119.2(2) . .
O65 C63 C60 117.7(2) . .
O64 C63 Cd1 65.00(15) . 1_545
O65 C63 Cd1 58.45(14) . 1_545
C60 C63 Cd1 171.31(19) . 1_545
C63 O64 Cd1 87.27(16) . 1_545
C63 O65 Cd1 93.85(16) . 1_545
C67 O66 Cd24 126.41(17) . .
O68 C67 O66 124.5(3) . .
O68 C67 C69 118.8(2) . .
O66 C67 C69 116.7(2) . .
C67 O68 Cd24 137.67(17) . 2_675
C74 C69 C70 118.6(3) . .
C74 C69 C67 121.1(2) . .
C70 C69 C67 120.3(2) . .
C71 C70 C69 121.0(3) . .
C71 C70 H70 119.5 . .
C69 C70 H70 119.5 . .
C70 C71 C72 119.2(3) . .
C70 C71 H71 120.4 . .
C72 C71 H71 120.4 . .
O75 C72 C73 115.1(3) . .
O75 C72 C71 124.2(2) . .
C73 C72 C71 120.6(3) . .
C74 C73 C72 119.6(3) . .
C74 C73 H73 120.2 . .
C72 C73 H73 120.2 . .
C73 C74 C69 121.0(3) . .
C73 C74 H74 119.5 . .
C69 C74 H74 119.5 . .
C72 O75 C76 119.9(2) . .
C77 C76 C81 121.8(3) . .
C77 C76 O75 116.7(2) . .
C81 C76 O75 121.3(2) . .
C76 C77 C78 119.2(3) . .
C76 C77 H77 120.4 . .
C78 C77 H77 120.4 . .
C79 C78 C77 120.2(3) . .
C79 C78 H78 119.9 . .
C77 C78 H78 119.9 . .
C78 C79 C80 119.5(3) . .
C78 C79 C82 120.6(2) . .
C80 C79 C82 119.8(2) . .
C81 C80 C79 120.7(3) . .
C81 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
C76 C81 C80 118.6(3) . .
C76 C81 H81 120.7 . .
C80 C81 H81 120.7 . .
O83 C82 O84 122.8(2) . .
O83 C82 C79 118.6(2) . .
O84 C82 C79 118.5(2) . .
O83 C82 Cd24 61.77(14) . 1_545
O84 C82 Cd24 61.11(14) . 1_545
C79 C82 Cd24 176.35(19) . 1_545
C82 O83 Cd24 90.66(16) . 1_545
C82 O84 Cd24 91.24(16) . 1_545
O85 C86 N88 120.6(3) . .
O85 C86 C87 121.4(3) . .
N88 C86 C87 118.0(3) . .
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 123.1(3) . .
C86 N88 C89 119.4(3) . .
C90 N88 C89 117.5(3) . .
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 C92 N94 122.8(10) . .
O91 C92 C93 119.8(10) . .
N94 C92 C93 117.4(7) . .
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 121.5(8) . .
C92 N94 C96 119.9(10) . .
C95 N94 C96 117.1(10) . .
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 . .
O103 C104 N106 120.1(10) . .
O103 C104 C105 125.4(9) . .
N106 C104 C105 114.5(10) . .
C104 C105 H12A 109.5 . .
C104 C105 H12B 109.5 . .
H12A C105 H12B 109.5 . .
C104 C105 H12C 109.5 . .
H12A C105 H12C 109.5 . .
H12B C105 H12C 109.5 . .
C104 N106 C108 118.5(9) . .
C104 N106 C107 122.0(10) . .
C108 N106 C107 119.5(9) . .
N106 C107 H12D 109.5 . .
N106 C107 H12F 109.5 . .
H12D C107 H12F 109.5 . .
N106 C107 H12E 109.5 . .
H12D C107 H12E 109.5 . .
H12F C107 H12E 109.5 . .
N106 C108 H12G 109.5 . .
N106 C108 H12H 109.5 . .
H12G C108 H12H 109.5 . .
N106 C108 H12I 109.5 . .
H12G C108 H12I 109.5 . .
H12H C108 H12I 109.5 . .
O115 C116 N118 119.7(5) . .
O115 C116 C117 123.2(6) . .
N118 C116 C117 117.1(6) . .
C116 C117 H13A 109.5 . .
C116 C117 H13B 109.5 . .
H13A C117 H13B 109.5 . .
C116 C117 H13C 109.5 . .
H13A C117 H13C 109.5 . .
H13B C117 H13C 109.5 . .
C116 N118 C120 123.3(5) . .
C116 N118 C119 123.0(5) . .
C120 N118 C119 113.4(4) . .
N118 C119 H13D 109.5 . .
N118 C119 H13E 109.5 . .
H13D C119 H13E 109.5 . .
N118 C119 H13F 109.5 . .
H13D C119 H13F 109.5 . .
H13E C119 H13F 109.5 . .
N118 C120 H13G 109.5 . .
N118 C120 H13H 109.5 . .
H13G C120 H13H 109.5 . .
N118 C120 H13I 109.5 . .
H13G C120 H13I 109.5 . .
H13H C120 H13I 109.5 . .
O97 C98 N100 122(2) . .
O97 C98 C99 124(2) . .
N100 C98 C99 113(2) . .
C98 C99 H11A 109.5 . .
C98 C99 H11B 109.5 . .
H11A C99 H11B 109.5 . .
C98 C99 H11C 109.5 . .
H11A C99 H11C 109.5 . .
H11B C99 H11C 109.5 . .
C98 N100 C102 116.9(19) . .
C98 N100 C101 123.9(17) . .
C102 N100 C101 119.2(19) . .
N100 C101 H11D 109.5 . .
N100 C101 H11E 109.5 . .
H11D C101 H11E 109.5 . .
N100 C101 H11F 109.5 . .
H11D C101 H11F 109.5 . .
H11E C101 H11F 109.5 . .
N100 C102 H11G 109.5 . .
N100 C102 H11H 109.5 . .
H11G C102 H11H 109.5 . .
N100 C102 H11I 109.5 . .
H11G C102 H11I 109.5 . .
H11H C102 H11I 109.5 . .
N112 C110 O109 113(3) . .
N112 C110 C111 131(2) . .
O109 C110 C111 116(3) . .
C114 N112 C110 110.7(16) . .
C114 N112 C113 126(2) . .
C110 N112 C113 123(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O47 2.2397(18) .
Cd1 O49 2.2518(19) 2_577
Cd1 O65 2.3134(19) 1_565
Cd1 N2 2.339(2) .
Cd1 N44 2.346(2) 1_457
Cd1 O64 2.4576(19) 1_565
Cd1 C63 2.709(3) 1_565
N44 C45 1.335(4) .
N44 C43 1.345(3) .
C43 C42 1.372(4) .
C43 H43 0.9500 .
C42 C41 1.405(4) .
C42 H42 0.9500 .
C41 C46 1.395(4) .
C41 C40 1.465(4) .
C46 C45 1.383(4) .
C46 H46 0.9500 .
C45 H45 0.9500 .
C40 C39 1.333(4) .
C40 H40 0.9500 .
C39 C36 1.458(4) .
C39 H39 0.9500 .
C36 C37 1.393(4) .
C36 C35 1.405(4) .
C35 C34 1.377(4) .
C35 H35 0.9500 .
C34 C33 1.405(4) .
C34 H34 0.9500 .
C33 C38 1.388(4) .
C33 C32 1.473(4) .
C38 C37 1.370(4) .
C38 H38 0.9500 .
C37 H37 0.9500 .
C32 C31 1.328(4) .
C32 H32 0.9500 .
C31 C28 1.465(4) .
C31 H31 0.9500 .
C28 C27 1.391(4) .
C28 C29 1.395(4) .
C27 C26 1.376(4) .
C27 H27 0.9500 .
C26 N25 1.337(4) .
C26 H26 0.9500 .
N25 C30 1.341(4) .
N25 Cd24 2.327(2) .
C30 C29 1.375(4) .
C30 H30 0.9500 .
C29 H29 0.9500 .
Cd24 O66 2.2478(18) .
Cd24 O68 2.2657(18) 2_675
Cd24 N21 2.332(2) .
Cd24 O84 2.3788(19) 1_565
Cd24 O83 2.3933(19) 1_565
Cd24 C82 2.716(3) 1_565
N21 C22 1.344(3) .
N21 C20 1.351(3) .
C20 C19 1.368(4) .
C20 H20 0.9500 .
C19 C18 1.401(4) .
C19 H19 0.9500 .
C18 C23 1.402(4) .
C18 C17 1.464(4) .
C23 C22 1.383(4) .
C23 H23 0.9500 .
C22 H22 0.9500 .
C17 C16 1.342(4) .
C17 H17 0.9500 .
C16 C13 1.457(4) .
C16 H16 0.9500 .
C13 C12 1.398(4) .
C13 C14 1.402(4) .
C12 C11 1.381(4) .
C12 H12 0.9500 .
C11 C10 1.391(4) .
C11 H11 0.9500 .
C10 C15 1.395(4) .
C10 C9 1.477(4) .
C15 C14 1.372(4) .
C15 H15 0.9500 .
C14 H14 0.9500 .
C9 C8 1.333(4) .
C9 H9 0.9500 .
C8 C5 1.460(4) .
C8 H8 0.9500 .
C5 C6 1.390(4) .
C5 C4 1.399(4) .
C4 C3 1.379(4) .
C4 H4 0.9500 .
C3 N2 1.334(4) .
C3 H3 0.9500 .
N2 C7 1.346(4) .
C7 C6 1.378(4) .
C7 H7 0.9500 .
C6 H6 0.9500 .
O47 C48 1.267(3) .
C48 O49 1.260(3) .
C48 C50 1.492(4) .
C50 C55 1.394(4) .
C50 C51 1.397(4) .
C51 C52 1.383(4) .
C51 H51 0.9500 .
C52 C53 1.386(4) .
C52 H52 0.9500 .
C53 C54 1.379(4) .
C53 O56 1.383(3) .
C54 C55 1.382(4) .
C54 H54 0.9500 .
C55 H55 0.9500 .
O56 C57 1.389(3) .
C57 C62 1.382(4) .
C57 C58 1.383(4) .
C58 C59 1.395(4) .
C58 H58 0.9500 .
C59 C60 1.383(4) .
C59 H59 0.9500 .
C60 C61 1.391(4) .
C60 C63 1.502(4) .
C61 C62 1.386(4) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 O64 1.262(3) .
C63 O65 1.262(3) .
O66 C67 1.272(3) .
C67 O68 1.258(3) .
C67 C69 1.498(4) .
C69 C74 1.392(4) .
C69 C70 1.396(4) .
C70 C71 1.385(4) .
C70 H70 0.9500 .
C71 C72 1.390(4) .
C71 H71 0.9500 .
C72 O75 1.382(3) .
C72 C73 1.387(4) .
C73 C74 1.380(4) .
C73 H73 0.9500 .
C74 H74 0.9500 .
O75 C76 1.396(3) .
C76 C77 1.378(4) .
C76 C81 1.379(4) .
C77 C78 1.392(4) .
C77 H77 0.9500 .
C78 C79 1.385(4) .
C78 H78 0.9500 .
C79 C80 1.392(4) .
C79 C82 1.506(4) .
C80 C81 1.390(4) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 O83 1.257(3) .
C82 O84 1.261(3) .
O85 C86 1.240(4) .
C86 N88 1.335(4) .
C86 C87 1.505(4) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
N88 C90 1.463(4) .
N88 C89 1.466(4) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
O91 C92 1.271(15) .
C92 N94 1.344(10) .
C92 C93 1.523(15) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
N94 C95 1.440(13) .
N94 C96 1.448(17) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
O103 C104 1.223(11) .
C104 N106 1.317(11) .
C104 C105 1.613(16) .
C105 H12A 0.9800 .
C105 H12B 0.9800 .
C105 H12C 0.9800 .
N106 C108 1.422(13) .
N106 C107 1.467(15) .
C107 H12D 0.9800 .
C107 H12F 0.9800 .
C107 H12E 0.9800 .
C108 H12G 0.9800 .
C108 H12H 0.9800 .
C108 H12I 0.9800 .
O115 C116 1.253(7) .
C116 N118 1.295(7) .
C116 C117 1.510(7) .
C117 H13A 0.9800 .
C117 H13B 0.9800 .
C117 H13C 0.9800 .
N118 C120 1.463(5) .
N118 C119 1.510(6) .
C119 H13D 0.9800 .
C119 H13E 0.9800 .
C119 H13F 0.9800 .
C120 H13G 0.9800 .
C120 H13H 0.9800 .
C120 H13I 0.9800 .
O97 C98 1.13(3) .
C98 N100 1.34(2) .
C98 C99 1.63(5) .
C99 H11A 0.9800 .
C99 H11B 0.9800 .
C99 H11C 0.9800 .
N100 C102 1.45(4) .
N100 C101 1.55(3) .
C101 H11D 0.9800 .
C101 H11E 0.9800 .
C101 H11F 0.9800 .
C102 H11G 0.9800 .
C102 H11H 0.9800 .
C102 H11I 0.9800 .
O109 C110 1.47(6) .
C110 N112 1.42(2) .
C110 C111 1.69(6) .
N112 C114 1.41(3) .
N112 C113 1.49(5) .
