#------------------------------------------------------------------------------
#$Date: 2021-08-18 01:42:12 +0300 (Wed, 18 Aug 2021) $
#$Revision: 268106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243386.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_7243386
loop_
_publ_author_name
'Ni, Jian-Ling'
'Liang, Yu'
'Shao, Juan-Juan'
'Li, Jun-Feng'
'Li, Guang-Jun'
'Chen, Li-Zhuang'
'Wang, Fang-Ming'
_publ_section_title
;
 TIPA-ligand-based luminescent Cd(ii) organic frameworks as an outstanding
 sensor for detecting Fe3+ in an aqueous medium
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5516
_journal_page_last               5521
_journal_paper_doi               10.1039/D1CE00499A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C82 H58 Cd2 N14 O10'
_chemical_formula_weight         1624.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.522(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.151(5)
_cell_length_b                   18.053(5)
_cell_length_c                   24.485(7)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.666
_cell_measurement_theta_min      2.654
_cell_volume                     8023(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77665
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.390
_exptl_absorpt_coefficient_mu    0.595
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         14097
_refine_ls_number_restraints     637
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8221
_reflns_number_total             14097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00499a2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243386
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C1 C 0.3671(3) 0.4727(4) 0.3898(3) 0.0554(17) Uani 1 1 d . U . . .
C2 C 0.3682(3) 0.3979(3) 0.4169(2) 0.0459(15) Uani 1 1 d . U . . .
C3 C 0.3950(3) 0.3367(3) 0.3893(2) 0.0484(15) Uani 1 1 d . U . . .
H3 H 0.411475 0.342256 0.353669 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3978(3) 0.2679(4) 0.4133(2) 0.0508(16) Uani 1 1 d . U . . .
H4 H 0.416443 0.227557 0.394385 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3725(3) 0.2596(4) 0.4659(2) 0.0537(16) Uani 1 1 d . U . . .
C6 C 0.3437(4) 0.3194(4) 0.4938(3) 0.0645(19) Uani 1 1 d . U . . .
H6 H 0.325528 0.312870 0.528836 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3415(3) 0.3886(4) 0.4702(2) 0.0584(17) Uani 1 1 d . U . . .
H7 H 0.322624 0.428712 0.489346 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3885(4) 0.1764(4) 0.5421(2) 0.0546(16) Uani 1 1 d . U . . .
C9 C 0.3550(4) 0.1147(4) 0.5649(2) 0.0659(19) Uani 1 1 d . U . . .
H9 H 0.325062 0.083941 0.543739 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3673(3) 0.0998(4) 0.6204(2) 0.0593(17) Uani 1 1 d . U . . .
H10 H 0.344767 0.058923 0.636261 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4120(3) 0.1445(3) 0.6518(2) 0.0393(13) Uani 1 1 d . U . . .
C12 C 0.4445(3) 0.2070(3) 0.6281(2) 0.0520(16) Uani 1 1 d . U . . .
H12 H 0.473603 0.238512 0.649174 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4334(3) 0.2216(4) 0.5736(2) 0.0586(17) Uani 1 1 d . U . . .
H13 H 0.456225 0.262311 0.557689 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4233(3) 0.1300(4) 0.7118(2) 0.0412(14) Uani 1 1 d . U . . .
C15 C 0.3746(4) 0.6132(5) 0.2006(3) 0.072(2) Uani 1 1 d D U . . .
C16 C 0.3608(3) 0.6288(4) 0.1396(2) 0.0566(17) Uani 1 1 d D U . . .
C17 C 0.3736(4) 0.5789(4) 0.0990(3) 0.069(2) Uani 1 1 d . U . . .
H17 H 0.391566 0.532254 0.108255 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3608(4) 0.5953(4) 0.0439(3) 0.071(2) Uani 1 1 d . U . . .
H18 H 0.370440 0.560618 0.016754 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3334(4) 0.6646(4) 0.0310(3) 0.0600(18) Uani 1 1 d . U . . .
C20 C 0.3176(4) 0.7154(4) 0.0717(3) 0.072(2) Uani 1 1 d . U . . .
H20 H 0.297390 0.761200 0.062879 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3323(3) 0.6971(4) 0.1257(3) 0.0651(19) Uani 1 1 d . U . . .
H21 H 0.322785 0.731510 0.152962 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4144(3) -0.0473(4) 0.8859(3) 0.0526(16) Uani 1 1 d . U . . .
C23 C 0.3916(3) -0.1208(3) 0.9090(2) 0.0433(14) Uani 1 1 d . U . . .
C24 C 0.3359(3) -0.1619(3) 0.8861(2) 0.0484(15) Uani 1 1 d . U . . .
H24 H 0.313505 -0.145424 0.854022 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3122(3) -0.2265(3) 0.9092(2) 0.0506(15) Uani 1 1 d . U . . .
H25 H 0.273583 -0.253021 0.893486 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3463(3) -0.2519(4) 0.9561(2) 0.0554(17) Uani 1 1 d . U . . .
C27 C 0.4029(4) -0.2143(4) 0.9791(3) 0.0642(18) Uani 1 1 d . U . . .
H27 H 0.426830 -0.233114 1.009805 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4254(3) -0.1474(4) 0.9566(3) 0.0640(18) Uani 1 1 d . U . . .
H28 H 0.462980 -0.120342 0.973317 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2523(3) 0.1175(3) 0.7776(2) 0.0442(14) Uani 1 1 d . U . . .
H29 H 0.267602 0.118527 0.741458 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2530(3) 0.1115(4) 0.8646(3) 0.0571(17) Uani 1 1 d . U . . .
H30 H 0.269886 0.108000 0.900445 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1817(3) 0.1162(4) 0.8492(2) 0.0575(17) Uani 1 1 d . U . . .
H31 H 0.140919 0.116358 0.871985 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1157(3) 0.1243(3) 0.7592(2) 0.0442(14) Uani 1 1 d . U . . .
C33 C 0.0529(3) 0.0881(3) 0.7754(2) 0.0490(15) Uani 1 1 d . U . . .
H33 H 0.053493 0.060310 0.807387 0.059 Uiso 1 1 calc R U . . .
C34 C -0.0107(3) 0.0925(3) 0.7445(2) 0.0462(15) Uani 1 1 d . U . . .
H34 H -0.052905 0.067549 0.755453 0.055 Uiso 1 1 calc R U . . .
C35 C -0.0117(3) 0.1347(3) 0.6969(2) 0.0451(15) Uani 1 1 d . U . . .
C36 C 0.0536(3) 0.1685(3) 0.6792(2) 0.0510(16) Uani 1 1 d . U . . .
H36 H 0.053980 0.194575 0.646470 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1166(3) 0.1631(3) 0.7100(2) 0.0480(15) Uani 1 1 d . U . . .
H37 H 0.159909 0.185175 0.698176 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4596(3) 0.2509(4) 0.8640(2) 0.0587(17) Uani 1 1 d . U . . .
H38 H 0.477990 0.260774 0.829461 0.070 Uiso 1 1 calc R U . . .
C39 C 0.4558(4) 0.3007(4) 0.9046(2) 0.0645(18) Uani 1 1 d . U . . .
H39 H 0.470306 0.350070 0.903320 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4147(3) 0.1939(4) 0.9313(2) 0.0534(16) Uani 1 1 d . U . . .
H40 H 0.395885 0.156538 0.953276 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4193(3) 0.2913(3) 1.0029(2) 0.0436(14) Uani 1 1 d . U . . .
C42 C 0.3744(3) 0.2555(4) 1.0400(2) 0.0556(17) Uani 1 1 d . U . . .
H42 H 0.344404 0.216538 1.028733 0.067 Uiso 1 1 calc R U . . .
C43 C 0.3747(3) 0.2785(4) 1.0941(2) 0.0568(17) Uani 1 1 d . U . . .
H43 H 0.345153 0.254110 1.119174 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4186(3) 0.3375(3) 1.1115(2) 0.0452(15) Uani 1 1 d . U . . .
C45 C 0.4606(3) 0.3744(4) 1.0736(2) 0.0567(17) Uani 1 1 d . U . . .
H45 H 0.488883 0.414906 1.084391 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4612(3) 0.3521(4) 1.0203(2) 0.0557(17) Uani 1 1 d . U . . .
H46 H 0.489765 0.377688 0.995167 0.067 Uiso 1 1 calc R U . . .
C47 C 0.5960(3) 0.0982(3) 0.7796(2) 0.0480(15) Uani 1 1 d . U . . .
H47 H 0.579775 0.098594 0.743443 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5974(3) 0.0915(3) 0.8668(2) 0.0527(16) Uani 1 1 d . U . . .
H48 H 0.581607 0.085867 0.902591 0.063 Uiso 1 1 calc R U . . .
C49 C 0.6682(3) 0.1047(3) 0.8518(2) 0.0522(16) Uani 1 1 d . U . . .
H49 H 0.708943 0.110118 0.874677 0.063 Uiso 1 1 calc R U . . .
C50 C 0.7291(3) 0.1201(3) 0.7604(2) 0.0376(13) Uani 1 1 d . U . . .
C51 C 0.7806(3) 0.1722(3) 0.7744(2) 0.0493(15) Uani 1 1 d . U . . .
H51 H 0.773990 0.201641 0.805130 0.059 Uiso 1 1 calc R U . . .
C52 C 0.8422(3) 0.1809(3) 0.7428(2) 0.0525(16) Uani 1 1 d . U . . .
H52 H 0.877024 0.216472 0.752214 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8529(3) 0.1376(3) 0.6973(2) 0.0418(14) Uani 1 1 d . U . . .
C54 C 0.8007(3) 0.0879(3) 0.6826(2) 0.0461(15) Uani 1 1 d . U . . .
H54 H 0.806646 0.060086 0.650936 0.055 Uiso 1 1 calc R U . . .
C55 C 0.7383(3) 0.0780(3) 0.7141(2) 0.0490(15) Uani 1 1 d . U . . .
H55 H 0.702965 0.043157 0.703978 0.059 Uiso 1 1 calc R U . . .
C56 C 0.3399(4) 0.7677(4) 0.3571(3) 0.0660(19) Uani 1 1 d . U . . .
H56 H 0.332136 0.782402 0.321136 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3345(4) 0.8144(4) 0.4016(3) 0.078(2) Uani 1 1 d . U . . .
H57 H 0.323409 0.864723 0.401818 0.094 Uiso 1 1 calc R U . . .
C58 C 0.3621(3) 0.7010(3) 0.4259(2) 0.0499(16) Uani 1 1 d . U . . .
H58 H 0.372912 0.660156 0.447676 0.060 Uiso 1 1 calc R U . . .
C59 C 0.3520(3) 0.7919(4) 0.5018(2) 0.0507(16) Uani 1 1 d . U . . .
C60 C 0.2995(4) 0.8393(4) 0.5217(3) 0.0672(19) Uani 1 1 d . U . . .
H60 H 0.261439 0.855548 0.498998 0.081 Uiso 1 1 calc R U . . .
C61 C 0.3032(3) 0.8632(4) 0.5761(2) 0.0645(18) Uani 1 1 d . U . . .
H61 H 0.269240 0.897211 0.589248 0.077 Uiso 1 1 calc R U . . .
C62 C 0.3586(3) 0.8352(3) 0.6104(2) 0.0475(15) Uani 1 1 d . U . . .
C63 C 0.4096(3) 0.7845(4) 0.5901(2) 0.0555(16) Uani 1 1 d . U . . .
H63 H 0.445406 0.764321 0.613067 0.067 Uiso 1 1 calc R U . . .
C64 C 0.4066(3) 0.7644(4) 0.5359(2) 0.0571(17) Uani 1 1 d . U . . .
H64 H 0.441699 0.732022 0.522037 0.068 Uiso 1 1 calc R U . . .
C65 C 0.5424(3) 0.5861(3) 0.3678(2) 0.0528(16) Uani 1 1 d . U . . .
H65 H 0.525476 0.571916 0.401951 0.063 Uiso 1 1 calc R U . . .
C66 C 0.6129(3) 0.5910(3) 0.3545(2) 0.0513(16) Uani 1 1 d . U . . .
H66 H 0.653374 0.581226 0.376897 0.062 Uiso 1 1 calc R U . . .
C67 C 0.5428(3) 0.6207(3) 0.2846(2) 0.0454(15) Uani 1 1 d . U . . .
H67 H 0.527521 0.635121 0.249846 0.054 Uiso 1 1 calc R U . . .
C68 C 0.6777(3) 0.6223(3) 0.2652(2) 0.0381(13) Uani 1 1 d . U . . .
C69 C 0.6813(3) 0.6818(3) 0.2302(2) 0.0472(15) Uani 1 1 d . U . . .
H69 H 0.644148 0.717243 0.229432 0.057 Uiso 1 1 calc R U . . .
C70 C 0.7415(3) 0.6877(3) 0.1962(2) 0.0484(15) Uani 1 1 d . U . . .
H70 H 0.744974 0.727479 0.172226 0.058 Uiso 1 1 calc R U . . .
C71 C 0.7971(3) 0.6342(3) 0.1976(2) 0.0408(14) Uani 1 1 d . U . . .
C72 C 0.7923(3) 0.5758(3) 0.2338(2) 0.0426(14) Uani 1 1 d . U . . .
H72 H 0.829631 0.540553 0.235362 0.051 Uiso 1 1 calc R U . . .
C73 C 0.7327(3) 0.5693(3) 0.2674(2) 0.0399(14) Uani 1 1 d . U . . .
H73 H 0.729305 0.529697 0.291535 0.048 Uiso 1 1 calc R U . . .
C74 C 0.1983(3) 0.6086(3) 0.2691(2) 0.0458(15) Uani 1 1 d . U . . .
H74 H 0.213691 0.618021 0.233622 0.055 Uiso 1 1 calc R U . . .
C75 C 0.1275(4) 0.5904(4) 0.3390(3) 0.0662(19) Uani 1 1 d . U . . .
H75 H 0.086768 0.584247 0.361342 0.079 Uiso 1 1 calc R U . . .
C76 C 0.1992(3) 0.5852(4) 0.3540(3) 0.0610(18) Uani 1 1 d . U . . .
H76 H 0.216000 0.575613 0.389337 0.073 Uiso 1 1 calc R U . . .
C77 C 0.0621(3) 0.6186(3) 0.2519(2) 0.0437(14) Uani 1 1 d . U . . .
C78 C 0.0041(3) 0.6551(4) 0.2752(2) 0.0548(16) Uani 1 1 d . U . . .
H78 H 0.008346 0.673749 0.310509 0.066 Uiso 1 1 calc R U . . .
C79 C -0.0612(3) 0.6643(4) 0.2457(2) 0.0553(17) Uani 1 1 d . U . . .
H79 H -0.100470 0.689643 0.261175 0.066 Uiso 1 1 calc R U . . .
C80 C -0.0680(3) 0.6358(3) 0.1935(2) 0.0420(14) Uani 1 1 d . U . . .
C81 C -0.0089(3) 0.5996(4) 0.1701(2) 0.0588(17) Uani 1 1 d . U . . .
H81 H -0.013002 0.581466 0.134622 0.071 Uiso 1 1 calc R U . . .
C82 C 0.0566(3) 0.5900(4) 0.1992(2) 0.0566(17) Uani 1 1 d . U . . .
H82 H 0.096081 0.565043 0.183666 0.068 Uiso 1 1 calc R U . . .
Cd1 Cd 0.42571(2) 0.08554(2) 0.82056(2) 0.03584(13) Uani 1 1 d . . . . .
Cd2 Cd 0.37108(2) 0.59646(2) 0.31524(2) 0.03709(13) Uani 1 1 d . . . . .
N1 N 0.2430(2) 0.5960(3) 0.31030(19) 0.0486(12) Uani 1 1 d . U . . .
N2 N 0.1269(2) 0.6064(3) 0.28453(19) 0.0442(12) Uani 1 1 d . U . . .
N3 N -0.1378(2) 0.6410(3) 0.16553(18) 0.0470(12) Uani 1 1 d . U . . .
N4 N 0.3579(2) 0.6982(3) 0.37237(18) 0.0467(12) Uani 1 1 d . U . . .
N5 N 0.3493(3) 0.7689(3) 0.44573(18) 0.0492(12) Uani 1 1 d . U . . .
N6 N 0.4979(2) 0.6045(3) 0.32459(18) 0.0454(12) Uani 1 1 d . U . . .
N7 N 0.6140(2) 0.6138(3) 0.30022(17) 0.0398(11) Uani 1 1 d . U . . .
N8 N 0.2968(2) 0.1126(3) 0.81975(19) 0.0485(13) Uani 1 1 d . U . . .
N9 N 0.1813(2) 0.1209(3) 0.79328(18) 0.0440(12) Uani 1 1 d . U . . .
N10 N 0.5531(2) 0.0877(3) 0.82158(18) 0.0449(12) Uani 1 1 d . U . . .
N11 N 0.6669(2) 0.1083(3) 0.79535(17) 0.0417(12) Uani 1 1 d . U . . .
N12 N 0.4333(2) 0.1844(3) 0.88003(17) 0.0457(12) Uani 1 1 d . U . . .
N13 N 0.4260(2) 0.2638(3) 0.94839(18) 0.0451(12) Uani 1 1 d . U . . .
N14 N 0.9204(2) 0.1429(3) 0.66765(18) 0.0520(13) Uani 1 1 d . U . . .
O1 O 0.3558(3) 0.5293(3) 0.41881(19) 0.0832(15) Uani 1 1 d . U . . .
O2 O 0.3780(2) 0.4756(2) 0.33929(17) 0.0635(12) Uani 1 1 d . U . . .
O3 O 0.3738(3) 0.1878(3) 0.48686(16) 0.0745(13) Uani 1 1 d . U . . .
O4 O 0.4428(2) 0.1805(2) 0.74252(15) 0.0513(10) Uani 1 1 d . U . . .
O5 O 0.4104(2) 0.0646(2) 0.72799(15) 0.0563(11) Uani 1 1 d . U . . .
O6 O 0.3892(2) -0.0290(2) 0.84132(18) 0.0717(13) Uani 1 1 d . U . . .
O7 O 0.4564(3) -0.0067(3) 0.9114(2) 0.114(2) Uani 1 1 d . U . . .
O8 O 0.3209(3) -0.3194(3) 0.97658(17) 0.0824(15) Uani 1 1 d . U . . .
O9 O 0.3624(3) 0.6622(4) 0.2333(2) 0.1023(18) Uani 1 1 d . U . . .
O10 O 0.4078(5) 0.5560(4) 0.2096(3) 0.171(3) Uani 1 1 d . U . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O2 C1 O1 123.2(6) . . ?
O2 C1 C2 118.1(6) . . ?
O1 C1 C2 118.7(6) . . ?
C3 C2 C7 118.9(5) . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 120.9(6) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 O3 116.1(6) . . ?
C6 C5 O3 123.4(5) . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 119.3(6) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C13 C8 C9 120.6(5) . . ?
C13 C8 O3 124.1(6) . . ?
C9 C8 O3 115.3(6) . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 C14 121.3(5) . . ?
C12 C11 C14 119.4(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
O4 C14 O5 123.5(5) . . ?
O4 C14 C11 120.2(5) . . ?
O5 C14 C11 116.3(5) . . ?
O9 C15 O10 126.3(8) . . ?
O9 C15 C16 118.6(7) . . ?
O10 C15 C16 114.1(8) . . ?
C17 C16 C21 118.4(6) . . ?
C17 C16 C15 124.1(7) . . ?
C21 C16 C15 117.5(7) . . ?
C16 C17 C18 122.4(7) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 117.9(7) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
O8 C19 C18 117.7(6) 1_564 . ?
O8 C19 C20 121.5(6) 1_564 . ?
C18 C19 C20 120.7(6) . . ?
C19 C20 C21 119.3(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 121.2(7) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O6 C22 O7 121.2(7) . . ?
O6 C22 C23 118.2(6) . . ?
O7 C22 C23 120.6(6) . . ?
C24 C23 C28 118.1(6) . . ?
C24 C23 C22 122.0(5) . . ?
C28 C23 C22 119.8(6) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 O8 122.8(6) . . ?
C25 C26 O8 116.2(6) . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N8 C29 N9 111.3(5) . . ?
N8 C29 H29 124.4 . . ?
N9 C29 H29 124.4 . . ?
C31 C30 N8 109.9(6) . . ?
C31 C30 H30 125.0 . . ?
N8 C30 H30 125.0 . . ?
C30 C31 N9 106.1(5) . . ?
C30 C31 H31 126.9 . . ?
N9 C31 H31 126.9 . . ?
C33 C32 C37 120.3(5) . . ?
C33 C32 N9 119.5(5) . . ?
C37 C32 N9 120.2(5) . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.4(5) . . ?
C34 C35 N14 118.7(5) . 1_455 ?
C36 C35 N14 121.9(5) . 1_455 ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C39 C38 N12 111.1(6) . . ?
C39 C38 H38 124.4 . . ?
N12 C38 H38 124.4 . . ?
C38 C39 N13 106.0(6) . . ?
C38 C39 H39 127.0 . . ?
N13 C39 H39 127.0 . . ?
N12 C40 N13 112.3(6) . . ?
N12 C40 H40 123.9 . . ?
N13 C40 H40 123.9 . . ?
C42 C41 C46 119.3(5) . . ?
C42 C41 N13 120.3(5) . . ?
C46 C41 N13 120.3(5) . . ?
C41 C42 C43 119.2(6) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 121.2(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 118.7(5) . . ?
C45 C44 N14 121.6(5) . 4_566 ?
C43 C44 N14 119.7(5) . 4_566 ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
N10 C47 N11 111.5(5) . . ?
N10 C47 H47 124.3 . . ?
N11 C47 H47 124.3 . . ?
C49 C48 N10 109.8(5) . . ?
C49 C48 H48 125.1 . . ?
N10 C48 H48 125.1 . . ?
C48 C49 N11 105.8(5) . . ?
C48 C49 H49 127.1 . . ?
N11 C49 H49 127.1 . . ?
C51 C50 C55 119.9(5) . . ?
C51 C50 N11 119.4(5) . . ?
C55 C50 N11 120.7(5) . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.9(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 N14 120.6(5) . . ?
C52 C53 N14 120.0(5) . . ?
C53 C54 C55 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 119.5(5) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
N4 C56 C57 111.6(6) . . ?
N4 C56 H56 124.2 . . ?
C57 C56 H56 124.2 . . ?
C56 C57 N5 103.8(6) . . ?
C56 C57 H57 128.1 . . ?
N5 C57 H57 128.1 . . ?
N4 C58 N5 112.9(5) . . ?
N4 C58 H58 123.6 . . ?
N5 C58 H58 123.6 . . ?
C60 C59 C64 120.4(6) . . ?
C60 C59 N5 120.2(5) . . ?
C64 C59 N5 119.4(5) . . ?
C59 C60 C61 120.1(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.2(6) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C63 C62 C61 119.8(5) . . ?
C63 C62 N3 121.0(5) . 4_676 ?
C61 C62 N3 119.2(5) . 4_676 ?
C64 C63 C62 119.8(6) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C59 120.6(6) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
C66 C65 N6 111.1(5) . . ?
C66 C65 H65 124.5 . . ?
N6 C65 H65 124.5 . . ?
C65 C66 N7 106.1(5) . . ?
C65 C66 H66 127.0 . . ?
N7 C66 H66 127.0 . . ?
N6 C67 N7 111.6(5) . . ?
N6 C67 H67 124.2 . . ?
N7 C67 H67 124.2 . . ?
C69 C68 C73 121.7(5) . . ?
C69 C68 N7 119.5(5) . . ?
C73 C68 N7 118.8(5) . . ?
C68 C69 C70 118.5(5) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
C69 C70 C71 120.4(5) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 119.6(5) . . ?
C72 C71 N3 118.4(5) . 1_655 ?
C70 C71 N3 121.8(5) . 1_655 ?
C73 C72 C71 120.4(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C68 119.4(5) . . ?
C72 C73 H73 120.3 . . ?
C68 C73 H73 120.3 . . ?
N1 C74 N2 111.5(5) . . ?
N1 C74 H74 124.2 . . ?
N2 C74 H74 124.2 . . ?
C76 C75 N2 106.3(6) . . ?
C76 C75 H75 126.9 . . ?
N2 C75 H75 126.9 . . ?
C75 C76 N1 110.2(6) . . ?
C75 C76 H76 124.9 . . ?
N1 C76 H76 124.9 . . ?
C78 C77 C82 121.0(5) . . ?
C78 C77 N2 118.2(5) . . ?
C82 C77 N2 120.7(5) . . ?
C77 C78 C79 119.7(6) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C80 C79 C78 120.2(6) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 119.7(5) . . ?
C79 C80 N3 119.0(5) . . ?
C81 C80 N3 121.2(5) . . ?
C80 C81 C82 120.6(6) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C77 118.8(6) . . ?
C81 C82 H82 120.6 . . ?
C77 C82 H82 120.6 . . ?
O6 Cd1 N12 126.13(17) . . ?
O6 Cd1 O5 92.22(16) . . ?
N12 Cd1 O5 138.68(16) . . ?
O6 Cd1 N10 108.18(16) . . ?
N12 Cd1 N10 85.76(16) . . ?
O5 Cd1 N10 97.15(15) . . ?
O6 Cd1 N8 84.17(17) . . ?
N12 Cd1 N8 84.28(16) . . ?
O5 Cd1 N8 85.20(15) . . ?
N10 Cd1 N8 167.26(16) . . ?
O6 Cd1 O4 145.08(14) . . ?
N12 Cd1 O4 86.93(15) . . ?
O5 Cd1 O4 53.02(13) . . ?
N10 Cd1 O4 82.53(14) . . ?
N8 Cd1 O4 89.01(14) . . ?
O2 Cd2 N6 88.95(16) . . ?
O2 Cd2 N4 127.69(16) . . ?
N6 Cd2 N4 89.93(16) . . ?
O2 Cd2 N1 93.63(16) . . ?
N6 Cd2 N1 175.67(17) . . ?
N4 Cd2 N1 85.74(16) . . ?
O2 Cd2 O9 135.8(2) . . ?
N6 Cd2 O9 96.46(17) . . ?
N4 Cd2 O9 96.3(2) . . ?
N1 Cd2 O9 84.12(18) . . ?
C74 N1 C76 105.8(5) . . ?
C74 N1 Cd2 130.6(4) . . ?
C76 N1 Cd2 123.5(4) . . ?
C74 N2 C75 106.2(5) . . ?
C74 N2 C77 128.5(5) . . ?
C75 N2 C77 125.2(5) . . ?
C62 N3 C71 121.3(4) 4_575 1_455 ?
C62 N3 C80 120.3(4) 4_575 . ?
C71 N3 C80 117.5(4) 1_455 . ?
C58 N4 C56 104.6(5) . . ?
C58 N4 Cd2 128.8(4) . . ?
C56 N4 Cd2 126.5(4) . . ?
C58 N5 C57 107.1(5) . . ?
C58 N5 C59 127.5(5) . . ?
C57 N5 C59 125.4(5) . . ?
C67 N6 C65 105.3(5) . . ?
C67 N6 Cd2 124.3(4) . . ?
C65 N6 Cd2 129.9(4) . . ?
C67 N7 C66 106.0(5) . . ?
C67 N7 C68 126.0(5) . . ?
C66 N7 C68 127.8(4) . . ?
C29 N8 C30 106.1(5) . . ?
C29 N8 Cd1 128.2(4) . . ?
C30 N8 Cd1 124.7(4) . . ?
C29 N9 C31 106.6(5) . . ?
C29 N9 C32 128.3(5) . . ?
C31 N9 C32 125.0(5) . . ?
C47 N10 C48 106.3(5) . . ?
C47 N10 Cd1 126.5(4) . . ?
C48 N10 Cd1 126.2(4) . . ?
C47 N11 C49 106.6(5) . . ?
C47 N11 C50 126.8(5) . . ?
C49 N11 C50 126.6(4) . . ?
C40 N12 C38 104.8(5) . . ?
C40 N12 Cd1 133.6(4) . . ?
C38 N12 Cd1 121.6(4) . . ?
C40 N13 C39 105.7(5) . . ?
C40 N13 C41 127.0(5) . . ?
C39 N13 C41 126.7(5) . . ?
C44 N14 C35 121.5(4) 4_665 1_655 ?
C44 N14 C53 119.7(4) 4_665 . ?
C35 N14 C53 118.5(4) 1_655 . ?
C1 O2 Cd2 106.8(4) . . ?
C8 O3 C5 119.8(5) . . ?
C14 O4 Cd1 85.7(3) . . ?
C14 O5 Cd1 97.7(3) . . ?
C22 O6 Cd1 110.1(4) . . ?
C19 O8 C26 118.5(5) 1_546 . ?
C15 O9 Cd2 100.7(5) . . ?
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
C1 O2 1.256(7) . ?
C1 O1 1.262(7) . ?
C1 C2 1.505(8) . ?
C2 C3 1.386(8) . ?
C2 C7 1.406(7) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(8) . ?
C5 O3 1.394(7) . ?
C6 C7 1.375(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.383(8) . ?
C8 C9 1.389(8) . ?
C8 O3 1.392(6) . ?
C9 C10 1.402(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(7) . ?
C11 C14 1.504(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.231(6) . ?
C14 O5 1.268(7) . ?
C15 O9 1.214(9) . ?
C15 O10 1.215(9) . ?
C15 C16 1.537(8) . ?
C16 C17 1.363(9) . ?
C16 C21 1.379(8) . ?
C17 C18 1.399(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(9) . ?
C18 H18 0.9300 . ?
C19 O8 1.380(7) 1_564 ?
C19 C20 1.386(9) . ?
C20 C21 1.385(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.225(6) . ?
C22 O7 1.225(7) . ?
C22 C23 1.501(8) . ?
C23 C24 1.370(7) . ?
C23 C28 1.399(7) . ?
C24 C25 1.367(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(8) . ?
C26 O8 1.399(7) . ?
C27 C28 1.389(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N8 1.308(6) . ?
C29 N9 1.349(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(8) . ?
C30 N8 1.360(7) . ?
C30 H30 0.9300 . ?
C31 N9 1.373(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(7) . ?
C32 C37 1.393(7) . ?
C32 N9 1.449(6) . ?
C33 C34 1.378(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(7) . ?
C35 N14 1.427(6) 1_455 ?
C36 C37 1.368(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.342(8) . ?
C38 N12 1.350(7) . ?
C38 H38 0.9300 . ?
C39 N13 1.377(7) . ?
C39 H39 0.9300 . ?
C40 N12 1.314(6) . ?
C40 N13 1.345(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(7) . ?
C41 C46 1.399(8) . ?
C41 N13 1.431(6) . ?
C42 C43 1.389(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(8) . ?
C44 N14 1.419(6) 4_566 ?
C45 C46 1.366(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N10 1.309(6) . ?
C47 N11 1.353(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(8) . ?
C48 N10 1.364(7) . ?
C48 H48 0.9300 . ?
C49 N11 1.383(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.368(7) . ?
C50 C55 1.376(7) . ?
C50 N11 1.438(6) . ?
C51 C52 1.374(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.375(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.351(7) . ?
C53 N14 1.434(6) . ?
C54 C55 1.388(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 N4 1.349(7) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9300 . ?
C57 N5 1.382(8) . ?
C57 H57 0.9300 . ?
C58 N4 1.312(6) . ?
C58 N5 1.340(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.372(8) . ?
C59 C64 1.383(8) . ?
C59 N5 1.434(7) . ?
C60 C61 1.402(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.399(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.397(7) . ?
C62 N3 1.417(6) 4_676 ?
C63 C64 1.377(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.327(7) . ?
C65 N6 1.365(7) . ?
C65 H65 0.9300 . ?
C66 N7 1.391(7) . ?
C66 H66 0.9300 . ?
C67 N6 1.314(6) . ?
C67 N7 1.350(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.376(7) . ?
C68 C73 1.384(7) . ?
C68 N7 1.453(6) . ?
C69 C70 1.384(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.381(7) . ?
C71 N3 1.429(6) 1_655 ?
C72 C73 1.369(7) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 N1 1.309(6) . ?
C74 N2 1.355(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.352(8) . ?
C75 N2 1.365(7) . ?
C75 H75 0.9300 . ?
C76 N1 1.353(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.370(7) . ?
C77 C82 1.394(8) . ?
C77 N2 1.433(7) . ?
C78 C79 1.393(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.383(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.385(8) . ?
C80 N3 1.438(6) . ?
C81 C82 1.391(8) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
Cd1 O6 2.231(4) . ?
Cd1 N12 2.307(5) . ?
Cd1 O5 2.312(4) . ?
Cd1 N10 2.313(4) . ?
Cd1 N8 2.390(5) . ?
Cd1 O4 2.588(4) . ?
Cd2 O2 2.263(4) . ?
Cd2 N6 2.315(4) . ?
Cd2 N4 2.322(5) . ?
Cd2 N1 2.328(4) . ?
Cd2 O9 2.335(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 12.9(8) . . . . ?
O1 C1 C2 C3 -166.8(6) . . . . ?
O2 C1 C2 C7 -166.5(6) . . . . ?
O1 C1 C2 C7 13.7(9) . . . . ?
C7 C2 C3 C4 -1.7(9) . . . . ?
C1 C2 C3 C4 178.9(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C3 C4 C5 O3 177.2(5) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
O3 C5 C6 C7 -177.7(6) . . . . ?
C5 C6 C7 C2 0.8(10) . . . . ?
C3 C2 C7 C6 0.9(9) . . . . ?
C1 C2 C7 C6 -179.7(6) . . . . ?
C13 C8 C9 C10 0.5(10) . . . . ?
O3 C8 C9 C10 -180.0(6) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C9 C10 C11 C14 178.0(6) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C14 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C8 1.9(9) . . . . ?
C9 C8 C13 C12 -1.2(10) . . . . ?
O3 C8 C13 C12 179.4(6) . . . . ?
C10 C11 C14 O4 -157.0(6) . . . . ?
C12 C11 C14 O4 19.7(8) . . . . ?
C10 C11 C14 O5 21.7(8) . . . . ?
C12 C11 C14 O5 -161.6(5) . . . . ?
O9 C15 C16 C17 178.8(7) . . . . ?
O10 C15 C16 C17 9.8(10) . . . . ?
O9 C15 C16 C21 -2.6(10) . . . . ?
O10 C15 C16 C21 -171.6(7) . . . . ?
C21 C16 C17 C18 1.8(10) . . . . ?
C15 C16 C17 C18 -179.6(6) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C17 C18 C19 O8 179.9(6) . . . 1_564 ?
C17 C18 C19 C20 -1.4(10) . . . . ?
O8 C19 C20 C21 -178.9(6) 1_564 . . . ?
C18 C19 C20 C21 2.5(11) . . . . ?
C17 C16 C21 C20 -0.7(10) . . . . ?
C15 C16 C21 C20 -179.4(6) . . . . ?
C19 C20 C21 C16 -1.4(10) . . . . ?
O6 C22 C23 C24 -10.1(9) . . . . ?
O7 C22 C23 C24 169.0(6) . . . . ?
O6 C22 C23 C28 172.8(6) . . . . ?
O7 C22 C23 C28 -8.0(9) . . . . ?
C28 C23 C24 C25 1.3(9) . . . . ?
C22 C23 C24 C25 -175.9(5) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 -0.7(9) . . . . ?
C24 C25 C26 O8 -178.0(5) . . . . ?
C25 C26 C27 C28 2.8(10) . . . . ?
O8 C26 C27 C28 180.0(6) . . . . ?
C26 C27 C28 C23 -2.9(10) . . . . ?
C24 C23 C28 C27 0.8(9) . . . . ?
C22 C23 C28 C27 178.0(6) . . . . ?
N8 C30 C31 N9 -0.4(7) . . . . ?
C37 C32 C33 C34 -3.2(9) . . . . ?
N9 C32 C33 C34 177.9(5) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C33 C34 C35 C36 3.8(9) . . . . ?
C33 C34 C35 N14 -175.6(5) . . . 1_455 ?
C34 C35 C36 C37 -3.3(9) . . . . ?
N14 C35 C36 C37 176.0(6) 1_455 . . . ?
C35 C36 C37 C32 -0.4(9) . . . . ?
C33 C32 C37 C36 3.7(9) . . . . ?
N9 C32 C37 C36 -177.4(5) . . . . ?
N12 C38 C39 N13 0.4(7) . . . . ?
C46 C41 C42 C43 -3.1(9) . . . . ?
N13 C41 C42 C43 173.2(5) . . . . ?
C41 C42 C43 C44 0.9(9) . . . . ?
C42 C43 C44 C45 1.8(9) . . . . ?
C42 C43 C44 N14 -176.9(6) . . . 4_566 ?
C43 C44 C45 C46 -2.2(9) . . . . ?
N14 C44 C45 C46 176.5(6) 4_566 . . . ?
C44 C45 C46 C41 -0.1(10) . . . . ?
C42 C41 C46 C45 2.8(9) . . . . ?
N13 C41 C46 C45 -173.6(5) . . . . ?
N10 C48 C49 N11 -0.6(7) . . . . ?
C55 C50 C51 C52 -1.7(9) . . . . ?
N11 C50 C51 C52 176.4(5) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C51 C52 C53 C54 2.6(9) . . . . ?
C51 C52 C53 N14 -174.5(5) . . . . ?
C52 C53 C54 C55 -2.9(8) . . . . ?
N14 C53 C54 C55 174.1(5) . . . . ?
C51 C50 C55 C54 1.3(8) . . . . ?
N11 C50 C55 C54 -176.7(5) . . . . ?
C53 C54 C55 C50 1.0(9) . . . . ?
N4 C56 C57 N5 -0.8(8) . . . . ?
C64 C59 C60 C61 3.4(10) . . . . ?
N5 C59 C60 C61 -178.5(6) . . . . ?
C59 C60 C61 C62 -3.3(10) . . . . ?
C60 C61 C62 C63 0.4(10) . . . . ?
C60 C61 C62 N3 -179.7(6) . . . 4_676 ?
C61 C62 C63 C64 2.4(9) . . . . ?
N3 C62 C63 C64 -177.5(6) 4_676 . . . ?
C62 C63 C64 C59 -2.4(10) . . . . ?
C60 C59 C64 C63 -0.5(10) . . . . ?
N5 C59 C64 C63 -178.7(6) . . . . ?
N6 C65 C66 N7 0.1(7) . . . . ?
C73 C68 C69 C70 0.7(8) . . . . ?
N7 C68 C69 C70 -178.3(5) . . . . ?
C68 C69 C70 C71 0.0(8) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C69 C70 C71 N3 -176.1(5) . . . 1_655 ?
C70 C71 C72 C73 1.2(8) . . . . ?
N3 C71 C72 C73 176.6(5) 1_655 . . . ?
C71 C72 C73 C68 -0.6(8) . . . . ?
C69 C68 C73 C72 -0.4(8) . . . . ?
N7 C68 C73 C72 178.6(5) . . . . ?
N2 C75 C76 N1 -1.2(8) . . . . ?
C82 C77 C78 C79 -0.3(9) . . . . ?
N2 C77 C78 C79 -176.4(5) . . . . ?
C77 C78 C79 C80 0.9(9) . . . . ?
C78 C79 C80 C81 -1.5(9) . . . . ?
C78 C79 C80 N3 175.3(5) . . . . ?
C79 C80 C81 C82 1.6(9) . . . . ?
N3 C80 C81 C82 -175.1(5) . . . . ?
C80 C81 C82 C77 -1.0(9) . . . . ?
C78 C77 C82 C81 0.4(9) . . . . ?
N2 C77 C82 C81 176.3(5) . . . . ?
N2 C74 N1 C76 -0.1(7) . . . . ?
N2 C74 N1 Cd2 -176.9(4) . . . . ?
C75 C76 N1 C74 0.8(7) . . . . ?
C75 C76 N1 Cd2 178.0(4) . . . . ?
N1 C74 N2 C75 -0.7(7) . . . . ?
N1 C74 N2 C77 178.7(5) . . . . ?
C76 C75 N2 C74 1.2(7) . . . . ?
C76 C75 N2 C77 -178.3(5) . . . . ?
C78 C77 N2 C74 -142.6(6) . . . . ?
C82 C77 N2 C74 41.3(9) . . . . ?
C78 C77 N2 C75 36.7(8) . . . . ?
C82 C77 N2 C75 -139.4(6) . . . . ?
C79 C80 N3 C62 134.1(6) . . . 4_575 ?
C81 C80 N3 C62 -49.1(8) . . . 4_575 ?
C79 C80 N3 C71 -35.1(8) . . . 1_455 ?
C81 C80 N3 C71 141.6(6) . . . 1_455 ?
N5 C58 N4 C56 -1.3(7) . . . . ?
N5 C58 N4 Cd2 -178.0(3) . . . . ?
C57 C56 N4 C58 1.3(8) . . . . ?
C57 C56 N4 Cd2 178.1(4) . . . . ?
N4 C58 N5 C57 0.8(7) . . . . ?
N4 C58 N5 C59 -177.7(5) . . . . ?
C56 C57 N5 C58 0.0(7) . . . . ?
C56 C57 N5 C59 178.5(5) . . . . ?
C60 C59 N5 C58 -138.8(7) . . . . ?
C64 C59 N5 C58 39.3(9) . . . . ?
C60 C59 N5 C57 43.0(9) . . . . ?
C64 C59 N5 C57 -138.9(7) . . . . ?
N7 C67 N6 C65 -0.2(7) . . . . ?
N7 C67 N6 Cd2 -173.5(3) . . . . ?
C66 C65 N6 C67 0.1(7) . . . . ?
C66 C65 N6 Cd2 172.8(4) . . . . ?
N6 C67 N7 C66 0.3(7) . . . . ?
N6 C67 N7 C68 175.3(5) . . . . ?
C65 C66 N7 C67 -0.2(6) . . . . ?
C65 C66 N7 C68 -175.1(5) . . . . ?
C69 C68 N7 C67 46.3(8) . . . . ?
C73 C68 N7 C67 -132.7(6) . . . . ?
C69 C68 N7 C66 -139.8(6) . . . . ?
C73 C68 N7 C66 41.2(8) . . . . ?
N9 C29 N8 C30 1.0(7) . . . . ?
N9 C29 N8 Cd1 169.4(4) . . . . ?
C31 C30 N8 C29 -0.3(7) . . . . ?
C31 C30 N8 Cd1 -169.2(4) . . . . ?
N8 C29 N9 C31 -1.3(7) . . . . ?
N8 C29 N9 C32 -177.9(5) . . . . ?
C30 C31 N9 C29 1.0(7) . . . . ?
C30 C31 N9 C32 177.8(5) . . . . ?
C33 C32 N9 C29 143.7(6) . . . . ?
C37 C32 N9 C29 -35.2(9) . . . . ?
C33 C32 N9 C31 -32.3(9) . . . . ?
C37 C32 N9 C31 148.7(6) . . . . ?
N11 C47 N10 C48 0.4(7) . . . . ?
N11 C47 N10 Cd1 169.9(3) . . . . ?
C49 C48 N10 C47 0.2(7) . . . . ?
C49 C48 N10 Cd1 -169.4(4) . . . . ?
N10 C47 N11 C49 -0.7(7) . . . . ?
N10 C47 N11 C50 179.0(5) . . . . ?
C48 C49 N11 C47 0.8(7) . . . . ?
C48 C49 N11 C50 -178.9(5) . . . . ?
C51 C50 N11 C47 137.7(6) . . . . ?
C55 C50 N11 C47 -44.2(8) . . . . ?
C51 C50 N11 C49 -42.6(8) . . . . ?
C55 C50 N11 C49 135.4(6) . . . . ?
N13 C40 N12 C38 1.7(7) . . . . ?
N13 C40 N12 Cd1 -176.5(3) . . . . ?
C39 C38 N12 C40 -1.2(7) . . . . ?
C39 C38 N12 Cd1 177.2(4) . . . . ?
N12 C40 N13 C39 -1.5(7) . . . . ?
N12 C40 N13 C41 -172.9(5) . . . . ?
C38 C39 N13 C40 0.6(7) . . . . ?
C38 C39 N13 C41 172.1(5) . . . . ?
C42 C41 N13 C40 -24.4(9) . . . . ?
C46 C41 N13 C40 151.9(6) . . . . ?
C42 C41 N13 C39 165.9(6) . . . . ?
C46 C41 N13 C39 -17.7(9) . . . . ?
C54 C53 N14 C44 61.6(8) . . . 4_665 ?
C52 C53 N14 C44 -121.4(6) . . . 4_665 ?
C54 C53 N14 C35 -124.0(6) . . . 1_655 ?
C52 C53 N14 C35 53.0(8) . . . 1_655 ?
O1 C1 O2 Cd2 -0.7(7) . . . . ?
C2 C1 O2 Cd2 179.6(4) . . . . ?
C13 C8 O3 C5 -31.1(9) . . . . ?
C9 C8 O3 C5 149.4(6) . . . . ?
C4 C5 O3 C8 145.6(6) . . . . ?
C6 C5 O3 C8 -38.4(9) . . . . ?
O5 C14 O4 Cd1 -4.0(5) . . . . ?
C11 C14 O4 Cd1 174.6(5) . . . . ?
O4 C14 O5 Cd1 4.5(6) . . . . ?
C11 C14 O5 Cd1 -174.2(4) . . . . ?
O7 C22 O6 Cd1 -3.5(8) . . . . ?
C23 C22 O6 Cd1 175.7(4) . . . . ?
C27 C26 O8 C19 24.5(9) . . . 1_546 ?
C25 C26 O8 C19 -158.2(6) . . . 1_546 ?
O10 C15 O9 Cd2 -23.3(11) . . . . ?
C16 C15 O9 Cd2 169.2(5) . . . . ?
