#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009602.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_7009602
loop_
_publ_author_name
'Plater, M. John'
'Foreman, Mark R. St. J.'
'Gelbrich, Thomas'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 Synthesis and characterisation of infinite co-ordination networks from
 flexible dipyridyl ligands and cadmium salts †
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3065
_journal_paper_doi               10.1039/b002251i
_journal_year                    2000
_chemical_formula_sum            'C45 H56 Cd2 N10 O13'
_chemical_formula_weight         1169.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2979(12)
_cell_angle_beta                 108.1236(10)
_cell_angle_gamma                106.5466(10)
_cell_formula_units_Z            4
_cell_length_a                   16.4766(4)
_cell_length_b                   16.6590(3)
_cell_length_c                   20.4339(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5082.61(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52439
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.9309
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         15615
_refine_ls_number_restraints     1246
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                9993
_reflns_number_total             15615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002251i.txt
_cod_data_source_block           s92-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5082.61(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009602
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.73329(3) 2.19023(3) 0.07923(3) 0.04408(16) Uani 1 d . . .
Cd2 Cd 0.74452(4) 0.68888(3) 0.04810(3) 0.05153(17) Uani 1 d . . .
Cd3 Cd 0.74662(3) 1.44058(3) 0.57431(2) 0.03292(14) Uani 1 d . . .
Cd4 Cd 0.73069(3) -0.06453(3) 0.54337(3) 0.03757(15) Uani 1 d . . .
O1 O 0.5879(3) -0.0352(3) 0.4887(2) 0.0439(12) Uani 1 d . . .
O2 O 0.4898(3) -0.1059(3) 0.3928(2) 0.0548(13) Uani 1 d . . .
O3 O 0.6227(3) -0.1208(3) 0.4297(2) 0.0464(12) Uani 1 d . . .
O4 O 0.8637(3) -0.1000(3) 0.6146(3) 0.0599(14) Uani 1 d . . .
O5 O 0.9083(4) -0.1976(4) 0.5795(3) 0.094(2) Uani 1 d . . .
O6 O 0.8054(4) -0.1533(3) 0.5081(3) 0.0696(16) Uani 1 d . . .
O7 O 0.8835(4) 0.7918(4) 0.1301(3) 0.0837(19) Uani 1 d . . .
O8 O 0.9521(4) 0.9064(4) 0.0953(4) 0.118(3) Uani 1 d . . .
O9 O 0.8403(4) 0.8120(4) 0.0233(3) 0.0863(19) Uani 1 d . . .
O10 O 0.6428(4) 0.6935(3) -0.0665(3) 0.0620(15) Uani 1 d . . .
O11 O 0.5050(4) 0.6109(3) -0.1073(3) 0.0621(15) Uani 1 d . . .
O12 O 0.5946(3) 0.5896(3) -0.0109(2) 0.0460(12) Uani 1 d . . .
O13 O 0.5995(3) 1.4641(3) 0.5581(2) 0.0421(11) Uani 1 d . . .
O14 O 0.5046(3) 1.3923(3) 0.6058(3) 0.0561(14) Uani 1 d . . .
O15 O 0.6403(3) 1.3807(3) 0.6350(2) 0.0474(12) Uani 1 d . . .
O16 O 0.8899(3) 1.4217(3) 0.5717(3) 0.0576(14) Uani 1 d . . .
O17 O 0.9561(4) 1.3442(4) 0.6396(3) 0.0779(18) Uani 1 d . . .
O18 O 0.8319(4) 1.3609(3) 0.6458(3) 0.0595(14) Uani 1 d . . .
O19 O 0.8725(4) 2.3025(4) 0.0806(4) 0.086(2) Uani 1 d . . .
O20 O 0.9147(4) 2.4211(4) 0.1434(4) 0.110(3) Uani 1 d . . .
O21 O 0.8066(5) 2.3159(4) 0.1538(3) 0.090(2) Uani 1 d . . .
O22 O 0.5865(3) 2.0858(3) 0.0554(2) 0.0467(12) Uani 1 d . . .
O23 O 0.4874(4) 2.0989(3) 0.1014(3) 0.0629(15) Uani 1 d . . .
O24 O 0.6223(3) 2.1872(3) 0.1354(2) 0.0504(13) Uani 1 d . . .
O25 O 0.5021(6) 1.2517(5) 0.2059(3) 0.119(3) Uani 1 d D . .
H1O H 0.533(6) 1.224(5) 0.191(4) 0.15(3) Uiso 1 d D . .
H2O H 0.482(6) 1.282(6) 0.174(4) 0.15(3) Uiso 1 d D . .
O26 O 0.5221(18) 0.7488(6) 0.3007(7) 0.133(10) Uani 0.64(2) d PDU A 1
H3O H 0.581(2) 0.761(5) 0.324(4) 0.010 Uiso 0.64(2) d PD A 1
H4O H 0.495(3) 0.709(3) 0.320(3) 0.010 Uiso 0.64(2) d PD A 1
O26' O 0.429(3) 0.7489(11) 0.2857(9) 0.104(10) Uani 0.36(2) d PU A 2
N1 N 0.5660(4) -0.0873(3) 0.4366(3) 0.0421(14) Uani 1 d . . .
N2 N 0.8611(4) -0.1512(4) 0.5674(4) 0.0575(19) Uani 1 d . . .
N3 N 0.8934(5) 0.8370(5) 0.0835(5) 0.076(2) Uani 1 d . . .
N4 N 0.5795(5) 0.6306(4) -0.0624(3) 0.0498(16) Uani 1 d . . .
N5 N 0.5796(4) 1.4120(3) 0.5996(3) 0.0424(14) Uani 1 d . . .
N6 N 0.8942(4) 1.3751(4) 0.6195(3) 0.0548(17) Uani 1 d . . .
N7 N 0.8663(6) 2.3480(5) 0.1268(5) 0.085(3) Uani 1 d . . .
N8 N 0.5636(5) 2.1233(4) 0.0976(3) 0.0471(15) Uani 1 d . . .
N11 N 0.6556(3) -0.1809(2) 0.5830(2) 0.0319(12) Uani 1 d D . .
C101 C 0.6167(4) -0.2571(3) 0.5458(3) 0.0359(16) Uani 1 d D . .
H101 H 0.6196 -0.2623 0.5003 0.043 Uiso 1 calc R . .
C102 C 0.5734(4) -0.3274(3) 0.5701(3) 0.0368(16) Uani 1 d D . .
H102 H 0.5466 -0.3793 0.5414 0.044 Uiso 1 calc R . .
C103 C 0.5688(4) -0.3226(3) 0.6364(3) 0.0343(15) Uani 1 d D . .
C104 C 0.6086(4) -0.2459(3) 0.6749(3) 0.0335(15) Uani 1 d D . .
H104 H 0.6067 -0.2397 0.7206 0.040 Uiso 1 calc R . .
C105 C 0.6514(4) -0.1777(3) 0.6476(3) 0.0345(16) Uani 1 d D . .
H105 H 0.6795 -0.1255 0.6759 0.041 Uiso 1 calc R . .
C106 C 0.5206(4) -0.3972(3) 0.6654(3) 0.0369(16) Uani 1 d D . .
H10A H 0.4890 -0.4443 0.6281 0.044 Uiso 1 calc R . .
H10B H 0.4748 -0.3823 0.6806 0.044 Uiso 1 calc R . .
C107 C 0.5827(4) -0.4270(3) 0.7266(3) 0.0388(16) Uani 1 d D . .
H10C H 0.6241 -0.4484 0.7104 0.047 Uiso 1 calc R . .
H10D H 0.6189 -0.3788 0.7621 0.047 Uiso 1 calc R . .
C108 C 0.5296(4) -0.4955(3) 0.7582(3) 0.0371(16) Uani 1 d D . .
H10E H 0.4916 -0.5422 0.7216 0.045 Uiso 1 calc R . .
H10F H 0.4892 -0.4730 0.7748 0.045 Uiso 1 calc R . .
C109 C 0.5862(4) -0.5308(3) 0.8181(3) 0.0392(16) Uani 1 d D . .
H10G H 0.6268 -0.4843 0.8541 0.047 Uiso 1 calc R . .
H10H H 0.6234 -0.5577 0.8013 0.047 Uiso 1 calc R . .
C110 C 0.5262(4) -0.5956(3) 0.8495(3) 0.0418(17) Uani 1 d D . .
H11A H 0.4949 -0.5665 0.8712 0.050 Uiso 1 calc R . .
H11B H 0.4801 -0.6372 0.8119 0.050 Uiso 1 calc R . .
C111 C 0.5758(4) -0.6415(3) 0.9025(2) 0.0378(16) Uani 1 d D . .
C112 C 0.6194(4) -0.6950(3) 0.8857(3) 0.0377(16) Uani 1 d D . .
H112 H 0.6196 -0.7019 0.8395 0.045 Uiso 1 calc R . .
C113 C 0.6621(4) -0.7378(3) 0.9354(3) 0.0377(16) Uani 1 d D . .
H113 H 0.6923 -0.7728 0.9225 0.045 Uiso 1 calc R . .
C114 C 0.6230(4) -0.6804(3) 1.0184(3) 0.0383(16) Uani 1 d D . .
H114 H 0.6249 -0.6742 1.0651 0.046 Uiso 1 calc R . .
C115 C 0.5788(4) -0.6349(3) 0.9716(3) 0.0411(17) Uani 1 d D . .
H115 H 0.5505 -0.5992 0.9863 0.049 Uiso 1 calc R . .
N12 N 0.6633(3) -0.7328(3) 1.0014(2) 0.0340(13) Uani 1 d D . .
N21 N 0.8052(3) 0.0501(3) 0.5016(3) 0.0442(14) Uani 1 d D . .
C201 C 0.8887(5) 0.0602(4) 0.4994(6) 0.055(3) Uani 0.697(7) d PD B 1
H201 H 0.9106 0.0129 0.5051 0.066 Uiso 0.697(7) calc PR B 1
C202 C 0.9436(5) 0.1350(4) 0.4893(6) 0.059(4) Uani 0.697(7) d PD B 1
H202 H 1.0004 0.1376 0.4858 0.071 Uiso 0.697(7) calc PR B 1
C203 C 0.9157(5) 0.2066(4) 0.4844(5) 0.043(3) Uani 0.697(7) d PD B 1
C204 C 0.8323(4) 0.1967(3) 0.4875(4) 0.0475(19) Uani 1 d D . .
H204 H 0.8095 0.2435 0.4824 0.057 Uiso 1 calc R C 1
C205 C 0.7805(7) 0.1207(4) 0.4979(9) 0.049(5) Uani 0.697(7) d PD B 1
H205 H 0.7242 0.1177 0.5027 0.059 Uiso 0.697(7) calc PR B 1
C206 C 0.9764(5) 0.2916(4) 0.4804(4) 0.053(3) Uani 0.697(7) d PD B 1
H20A H 1.0390 0.2896 0.4971 0.064 Uiso 0.697(7) calc PR B 1
H20B H 0.9712 0.3332 0.5124 0.064 Uiso 0.697(7) calc PR B 1
C207 C 0.9587(6) 0.3225(6) 0.4094(4) 0.056(3) Uani 0.697(7) d PD B 1
H20C H 1.0089 0.3732 0.4112 0.067 Uiso 0.697(7) calc PR B 1
H20D H 0.9586 0.2786 0.3765 0.067 Uiso 0.697(7) calc PR B 1
C208 C 0.8721(7) 0.3441(8) 0.3815(5) 0.064(5) Uani 0.697(7) d PD B 1
H20E H 0.8609 0.3703 0.4201 0.077 Uiso 0.697(7) calc PR B 1
H20F H 0.8224 0.2915 0.3625 0.077 Uiso 0.697(7) calc PR B 1
C209 C 0.8723(6) 0.4042(6) 0.3248(5) 0.055(3) Uani 0.697(7) d PD B 1
H20G H 0.9174 0.4592 0.3452 0.066 Uiso 0.697(7) calc PR B 1
H20H H 0.8904 0.3811 0.2887 0.066 Uiso 0.697(7) calc PR B 1
C210 C 0.7821(5) 0.4180(6) 0.2913(5) 0.061(3) Uani 0.697(7) d PD B 1
H21A H 0.7386 0.3633 0.2681 0.073 Uiso 0.697(7) calc PR B 1
H21B H 0.7620 0.4357 0.3284 0.073 Uiso 0.697(7) calc PR B 1
C211 C 0.7778(5) 0.4810(5) 0.2395(5) 0.049(3) Uani 0.697(7) d PD B 1
C212 C 0.8470(5) 0.5503(5) 0.2377(4) 0.048(3) Uani 0.697(7) d PD B 1
H212 H 0.9048 0.5585 0.2705 0.058 Uiso 0.697(7) calc PR B 1
C213 C 0.8353(4) 0.6077(5) 0.1903(4) 0.042(3) Uani 0.697(7) d PD B 1
H213 H 0.8858 0.6545 0.1931 0.050 Uiso 0.697(7) calc PR B 1
C214 C 0.6881(4) 0.5355(4) 0.1407(4) 0.025(2) Uani 0.697(7) d PD B 1
H214 H 0.6309 0.5295 0.1077 0.030 Uiso 0.697(7) calc PR B 1
C215 C 0.6952(5) 0.4753(5) 0.1865(4) 0.043(3) Uani 0.697(7) d PDU B 1
H215 H 0.6439 0.4289 0.1828 0.052 Uiso 0.697(7) calc PR B 1
N22 N 0.7572(3) 0.6026(3) 0.1397(3) 0.0544(17) Uani 1 d D . .
C1B C 0.8539(9) 0.0468(11) 0.4599(7) 0.071(11) Uiso 0.303(7) d PD B 2
H1B H 0.8604 -0.0061 0.4493 0.085 Uiso 0.303(7) calc PR B 2
C2B C 0.8944(12) 0.1148(11) 0.4319(9) 0.062(8) Uiso 0.303(7) d PD B 2
H2B H 0.9285 0.1082 0.4035 0.074 Uiso 0.303(7) calc PR B 2
C3B C 0.8858(12) 0.1930(10) 0.4446(10) 0.031(6) Uiso 0.303(7) d PD B 2
C5B C 0.7969(13) 0.1261(5) 0.5154(11) 0.058(16) Uiso 0.303(7) d PD B 2
C6B C 0.9337(13) 0.2618(14) 0.4176(11) 0.055(7) Uiso 0.303(7) d PD B 2
H6B1 H 0.9482 0.2386 0.3794 0.065 Uiso 0.303(7) calc PR B 2
H6B2 H 0.9913 0.2894 0.4544 0.065 Uiso 0.303(7) calc PR B 2
C7B C 0.8904(16) 0.3303(12) 0.3902(10) 0.025(7) Uiso 0.303(7) d PD B 2
H7B1 H 0.8669 0.3483 0.4250 0.030 Uiso 0.303(7) calc PR B 2
H7B2 H 0.9367 0.3798 0.3840 0.030 Uiso 0.303(7) calc PR B 2
C8B C 0.8154(11) 0.3014(8) 0.3225(9) 0.045(6) Uiso 0.303(7) d PD B 2
H8B1 H 0.7656 0.2574 0.3306 0.054 Uiso 0.303(7) calc PR B 2
H8B2 H 0.8368 0.2753 0.2902 0.054 Uiso 0.303(7) calc PR B 2
C9B C 0.7791(9) 0.3711(9) 0.2880(9) 0.033(6) Uiso 0.303(7) d PD B 2
H9B1 H 0.7315 0.3469 0.2434 0.040 Uiso 0.303(7) calc PR B 2
H9B2 H 0.7519 0.3936 0.3180 0.040 Uiso 0.303(7) calc PR B 2
C10B C 0.8511(10) 0.4423(8) 0.2750(8) 0.028(5) Uiso 0.303(7) d PD B 2
H10I H 0.8900 0.4746 0.3202 0.034 Uiso 0.303(7) calc PR B 2
H10J H 0.8886 0.4175 0.2567 0.034 Uiso 0.303(7) calc PR B 2
C11B C 0.8213(10) 0.5024(7) 0.2270(7) 0.033(7) Uiso 0.303(7) d PD B 2
C12B C 0.8783(10) 0.5759(9) 0.2151(9) 0.026(6) Uiso 0.303(7) d PD B 2
H12B H 0.9399 0.5931 0.2422 0.031 Uiso 0.303(7) calc PR B 2
C13B C 0.8470(4) 0.6238(12) 0.1650(12) 0.057(10) Uiso 0.303(7) d PD B 2
H13B H 0.8853 0.6679 0.1495 0.069 Uiso 0.303(7) calc PR B 2
C14B C 0.7122(11) 0.5226(9) 0.143(2) 0.12(2) Uiso 0.303(7) d PD B 2
H14B H 0.6631 0.4946 0.1036 0.147 Uiso 0.303(7) calc PR B 2
C15B C 0.731(2) 0.478(2) 0.1991(16) 0.063(10) Uiso 0.303(7) d PD B 2
H15B H 0.6895 0.4379 0.2150 0.075 Uiso 0.303(7) calc PR B 2
N31 N 0.7533(3) 0.0241(3) 0.6408(2) 0.0413(14) Uani 1 d D . .
C301 C 0.6991(4) 0.0688(3) 0.6454(3) 0.0417(17) Uani 1 d D . .
H301 H 0.6442 0.0597 0.6087 0.050 Uiso 1 calc R . .
C302 C 0.7182(4) 0.1274(4) 0.7001(3) 0.053(2) Uani 1 d D . .
H302 H 0.6776 0.1581 0.6999 0.063 Uiso 1 calc R . .
C303 C 0.7964(4) 0.1415(4) 0.7553(3) 0.061(2) Uani 1 d D . .
C304 C 0.8517(4) 0.0948(4) 0.7518(3) 0.063(2) Uani 1 d D . .
H304 H 0.9055 0.1009 0.7889 0.076 Uiso 1 calc R . .
C305 C 0.8293(4) 0.0393(4) 0.6947(3) 0.058(2) Uani 1 d D . .
H305 H 0.8702 0.0096 0.6932 0.069 Uiso 1 calc R . .
C306 C 0.8273(5) 0.2118(5) 0.8125(4) 0.061(3) Uani 0.745(9) d PD D 1
H30A H 0.8397 0.1878 0.8575 0.073 Uiso 0.745(9) calc PR D 1
H30B H 0.7779 0.2364 0.8079 0.073 Uiso 0.745(9) calc PR D 1
C307 C 0.9108(6) 0.2822(5) 0.8132(5) 0.072(4) Uani 0.745(9) d PD D 1
H30C H 0.9508 0.2569 0.7986 0.086 Uiso 0.745(9) calc PR D 1
H30D H 0.8925 0.3204 0.7786 0.086 Uiso 0.745(9) calc PR D 1
C308 C 0.9629(5) 0.3334(5) 0.8820(5) 0.085(4) Uani 0.745(9) d PD D 1
H30E H 1.0152 0.3769 0.8768 0.102 Uiso 0.745(9) calc PR D 1
H30F H 0.9861 0.2960 0.9155 0.102 Uiso 0.745(9) calc PR D 1
C309 C 0.9113(7) 0.3763(5) 0.9118(5) 0.093(5) Uani 0.745(9) d PD D 1
H30G H 0.8546(11) 0.3347(8) 0.9091(14) 0.112 Uiso 0.745(9) d PD D 1
H30H H 0.9467(16) 0.3956(13) 0.9606(6) 0.112 Uiso 0.745(9) d PD D 1
C310 C 0.8896(6) 0.4517(5) 0.8781(5) 0.106(6) Uani 0.744(7) d PD D 1
H31A H 0.8424(13) 0.4304(11) 0.8332(7) 0.127 Uiso 0.744(7) d PD D 1
H31B H 0.9439(12) 0.4867(7) 0.8699(12) 0.127 Uiso 0.744(7) d PD D 1
C311 C 0.8592(4) 0.5034(4) 0.9195(4) 0.098(6) Uani 0.744(7) d PD D 1
C312 C 0.8295(9) 0.4773(5) 0.9743(6) 0.104(8) Uani 0.744(7) d PD D 1
H312 H 0.8284 0.4226 0.9877 0.125 Uiso 0.744(7) calc PR D 1
C313 C 0.8013(9) 0.5280(5) 1.0101(6) 0.072(4) Uani 0.744(7) d PD D 1
H313 H 0.7803 0.5062 1.0467 0.087 Uiso 0.744(7) calc PR D 1
C314 C 0.8148(7) 0.6275(5) 0.9352(4) 0.078(4) Uani 0.744(7) d PD D 1
H314 H 0.8016 0.6764 0.9172 0.094 Uiso 0.744(7) calc PR D 1
C315 C 0.8462(8) 0.5813(6) 0.8977(5) 0.088(4) Uani 0.744(7) d PD D 1
H315 H 0.8590 0.6014 0.8575 0.106 Uiso 0.744(7) calc PR D 1
N32 N 0.8020(4) 0.6071(4) 0.9959(3) 0.068(2) Uani 1 d D . .
C6C C 0.791(2) 0.1685(12) 0.8238(10) 0.085(13) Uiso 0.255(9) d PD D 2
H6C1 H 0.7918 0.1241 0.8559 0.102 Uiso 0.255(9) calc PR D 2
H6C2 H 0.7377 0.1880 0.8186 0.102 Uiso 0.255(9) calc PR D 2
C7C C 0.8787(16) 0.2411(14) 0.8449(16) 0.057(10) Uiso 0.255(9) d PD D 2
H7C1 H 0.8982 0.2583 0.8952 0.069 Uiso 0.255(9) calc PR D 2
H7C2 H 0.9259 0.2222 0.8351 0.069 Uiso 0.255(9) calc PR D 2
C8C C 0.8658(17) 0.3154(9) 0.8050(11) 0.096(14) Uiso 0.255(9) d PD D 2
H8C1 H 0.8266 0.2942 0.7569 0.115 Uiso 0.255(9) calc PR D 2
H8C2 H 0.9246 0.3502 0.8031 0.115 Uiso 0.255(9) calc PR D 2
C9C C 0.8248(13) 0.3711(11) 0.8361(14) 0.108(15) Uiso 0.255(9) d PD D 2
H9C1 H 0.7789 0.3856 0.7979 0.130 Uiso 0.255(9) calc PR D 2
H9C2 H 0.7939 0.3378 0.8661 0.130 Uiso 0.255(9) calc PR D 2
C10C C 0.9559(11) 0.4478(9) 0.9643(9) 0.040(7) Uiso 0.256(7) d PD D 3
H10K H 1.0056 0.4845 0.9507 0.049 Uiso 0.256(7) calc PR D 3
H10L H 0.9837 0.4259 1.0078 0.049 Uiso 0.256(7) calc PR D 3
C11C C 0.9067(9) 0.5036(6) 0.9816(8) 0.041(7) Uiso 0.256(7) d PD D 3
C12C C 0.8199(10) 0.4706(6) 0.9844(11) 0.031(9) Uiso 0.256(7) d PD D 3
H12C H 0.7943 0.4114 0.9814 0.037 Uiso 0.256(7) calc PR D 3
C13C C 0.7713(8) 0.5225(4) 0.9914(9) 0.061(15) Uiso 0.256(7) d PD D 3
H13C H 0.7126 0.4974 0.9931 0.073 Uiso 0.256(7) calc PR D 3
C14C C 0.8862(6) 0.6393(5) 0.9934(8) 0.048(8) Uiso 0.256(7) d PD D 3
H14C H 0.9102 0.6988 0.9968 0.058 Uiso 0.256(7) calc PR D 3
C15C C 0.9399(8) 0.5913(7) 0.9862(9) 0.032(6) Uiso 0.256(7) d PD D 3
H15C H 0.9983 0.6177 0.9844 0.038 Uiso 0.256(7) calc PR D 3
N41 N 0.6724(3) 0.7694(3) 0.0851(3) 0.0432(14) Uani 1 d D . .
C401 C 0.6635(4) 0.7617(3) 0.1478(3) 0.0380(16) Uani 1 d D . .
H401 H 0.6902 0.7249 0.1760 0.046 Uiso 1 calc R . .
C402 C 0.6181(4) 0.8037(3) 0.1740(3) 0.0432(17) Uani 1 d D . .
H402 H 0.6134 0.7951 0.2188 0.052 Uiso 1 calc R . .
C403 C 0.5791(4) 0.8588(3) 0.1346(3) 0.0364(16) Uani 1 d D . .
C404 C 0.5897(4) 0.8693(4) 0.0711(3) 0.0467(18) Uani 1 d D . .
H404 H 0.5657 0.9077 0.0431 0.056 Uiso 1 calc R . .
C405 C 0.6353(4) 0.8238(4) 0.0477(3) 0.0493(19) Uani 1 d D . .
H405 H 0.6407 0.8313 0.0030 0.059 Uiso 1 calc R . .
C406 C 0.5281(4) 0.9050(3) 0.1617(3) 0.0439(18) Uani 1 d D . .
H40A H 0.4812 0.8636 0.1750 0.053 Uiso 1 calc R . .
H40B H 0.4978 0.9341 0.1240 0.053 Uiso 1 calc R . .
C407 C 0.5866(4) 0.9699(3) 0.2240(3) 0.0439(18) Uani 1 d D . .
H40C H 0.6235 0.9430 0.2595 0.053 Uiso 1 calc R . .
H40D H 0.6277 1.0164 0.2092 0.053 Uiso 1 calc R . .
C408 C 0.5307(4) 1.0055(3) 0.2555(3) 0.0397(16) Uani 1 d D . .
H40E H 0.4920 0.9591 0.2723 0.048 Uiso 1 calc R . .
H40F H 0.4912 1.0290 0.2190 0.048 Uiso 1 calc R . .
C409 C 0.5859(4) 1.0740(3) 0.3155(3) 0.0383(16) Uani 1 d D . .
H40G H 0.6265 1.0514 0.3519 0.046 Uiso 1 calc R . .
H40H H 0.6233 1.1217 0.2988 0.046 Uiso 1 calc R . .
C410 C 0.5260(4) 1.1054(3) 0.3460(3) 0.0376(16) Uani 1 d D . .
H41A H 0.4808 1.1211 0.3080 0.045 Uiso 1 calc R . .
H41B H 0.4937 1.0587 0.3669 0.045 Uiso 1 calc R . .
C411 C 0.5748(4) 1.1792(3) 0.3997(3) 0.0329(15) Uani 1 d D . .
C412 C 0.5836(4) 1.1764(3) 0.4692(3) 0.0347(16) Uani 1 d D . .
H412 H 0.5569 1.1254 0.4852 0.042 Uiso 1 calc R . .
C413 C 0.6309(4) 1.2474(3) 0.5153(3) 0.0366(16) Uani 1 d D . .
H413 H 0.6362 1.2430 0.5627 0.044 Uiso 1 calc R . .
C414 C 0.6624(4) 1.3256(3) 0.4299(3) 0.0341(15) Uani 1 d D . .
H414 H 0.6900 1.3776 0.4156 0.041 Uiso 1 calc R . .
C415 C 0.6170(4) 1.2577(3) 0.3804(3) 0.0333(15) Uani 1 d D . .
H415 H 0.6139 1.2635 0.3336 0.040 Uiso 1 calc R . .
N42 N 0.6700(3) 1.3224(2) 0.4973(2) 0.0305(12) Uani 1 d D . .
N51 N 0.7564(3) 1.5277(3) 0.4856(2) 0.0392(14) Uani 1 d D . .
C501 C 0.8210(5) 1.5410(4) 0.4565(4) 0.049(4) Uani 0.707(6) d PD E 1
H501 H 0.8658 1.5136 0.4728 0.058 Uiso 0.707(6) calc PR E 1
C502 C 0.8263(5) 1.5917(4) 0.4046(4) 0.045(3) Uani 0.707(6) d PD E 1
H502 H 0.8741 1.5992 0.3863 0.053 Uiso 0.707(6) calc PR E 1
C503 C 0.7618(5) 1.6323(4) 0.3785(4) 0.042(3) Uani 0.707(6) d PD E 1
C504 C 0.6958(6) 1.6201(5) 0.4078(5) 0.043(3) Uani 0.707(6) d PD E 1
H504 H 0.6509 1.6474 0.3922 0.052 Uiso 0.707(6) calc PR E 1
C505 C 0.6944(6) 1.5681(6) 0.4599(5) 0.042(5) Uani 0.707(6) d PD E 1
H505 H 0.6472 1.5601 0.4789 0.050 Uiso 0.707(6) calc PR E 1
C506 C 0.7677(6) 1.6899(5) 0.3224(4) 0.070(4) Uani 0.707(6) d PD E 1
H50A H 0.7120 1.7063 0.3059 0.084 Uiso 0.707(6) calc PR E 1
H50B H 0.7725 1.6593 0.2829 0.084 Uiso 0.707(6) calc PR E 1
C507 C 0.8487(8) 1.7700(6) 0.3479(5) 0.089(4) Uani 0.707(6) d PD E 1
H50C H 0.8405 1.8043 0.3837 0.107 Uiso 0.707(6) calc PR E 1
H50D H 0.9038 1.7539 0.3692 0.107 Uiso 0.707(6) calc PR E 1
C508 C 0.8586(8) 1.8216(5) 0.2881(5) 0.092(5) Uani 0.707(6) d PD E 1
H50E H 0.8019 1.8345 0.2654 0.111 Uiso 0.707(6) calc PR E 1
H50F H 0.8691 1.7875 0.2535 0.111 Uiso 0.707(6) calc PR E 1
C509 C 0.9351(7) 1.9038(5) 0.3106(7) 0.085(5) Uani 0.707(6) d PD E 1
H50G H 0.9595 1.9194 0.2723 0.102 Uiso 0.707(6) calc PR E 1
H50H H 0.9838 1.8963 0.3507 0.102 Uiso 0.707(6) calc PR E 1
C510 C 0.9019(6) 1.9736(5) 0.3303(4) 0.071(4) Uani 0.707(6) d PD E 1
H51A H 0.8551 1.9487 0.3514 0.086 Uiso 0.707(6) calc PR E 1
H51B H 0.9523 2.0141 0.3662 0.086 Uiso 0.707(6) calc PR E 1
C511 C 0.8647(4) 2.0209(4) 0.2728(4) 0.055(3) Uani 0.707(6) d PD E 1
C512 C 0.8401(7) 2.0915(6) 0.2848(4) 0.063(3) Uani 0.707(6) d PD E 1
H512 H 0.8474 2.1104 0.3308 0.075 Uiso 0.707(6) calc PR E 1
C513 C 0.8056(6) 2.1339(5) 0.2315(3) 0.056(3) Uani 0.707(6) d PD E 1
H513 H 0.7887 2.1811 0.2421 0.068 Uiso 0.707(6) calc PR E 1
C514 C 0.8083(8) 2.0400(5) 0.1506(4) 0.054(4) Uani 0.707(6) d PD E 1
H514 H 0.7953 2.0207 0.1036 0.065 Uiso 0.707(6) calc PR E 1
C515 C 0.8408(5) 1.9914(4) 0.2010(3) 0.080(3) Uani 1 d D . .
H515 H 0.8473 1.9392 0.1883 0.096 Uiso 1 calc R F 1
N52 N 0.7940(4) 2.1130(3) 0.1645(3) 0.0549(17) Uani 1 d D . .
C1E C 0.8377(14) 1.5426(10) 0.4749(9) 0.036(8) Uiso 0.293(6) d PD E 2
H1E H 0.8760 1.5100 0.4954 0.043 Uiso 0.293(6) calc PR E 2
C2E C 0.8640(11) 1.6040(11) 0.4350(9) 0.041(8) Uiso 0.293(6) d PD E 2
H2E H 0.9203 1.6139 0.4282 0.049 Uiso 0.293(6) calc PR E 2
C3E C 0.8087(9) 1.6518(7) 0.4047(7) 0.021(5) Uiso 0.293(6) d PD E 2
C4E C 0.7289(10) 1.6348(12) 0.4171(11) 0.052(11) Uiso 0.293(6) d PD E 2
H4E H 0.6890 1.6665 0.3979 0.063 Uiso 0.293(6) calc PR E 2
C5E C 0.7062(12) 1.5720(11) 0.4576(10) 0.038(13) Uiso 0.293(6) d PD E 2
H5E H 0.6501 1.5612 0.4649 0.045 Uiso 0.293(6) calc PR E 2
C6E C 0.8351(11) 1.7202(9) 0.3608(8) 0.044(7) Uiso 0.293(6) d PD E 2
H6E1 H 0.7842 1.7429 0.3410 0.053 Uiso 0.293(6) calc PR E 2
H6E2 H 0.8467 1.6954 0.3218 0.053 Uiso 0.293(6) calc PR E 2
C7E C 0.9177(10) 1.7928(8) 0.3999(7) 0.031(5) Uiso 0.293(6) d PD E 2
H7E1 H 0.9003 1.8297 0.4276 0.037 Uiso 0.293(6) calc PR E 2
H7E2 H 0.9620 1.7697 0.4323 0.037 Uiso 0.293(6) calc PR E 2
C8E C 0.9614(9) 1.8451(9) 0.3526(9) 0.035(5) Uiso 0.293(6) d PD E 2
H8E1 H 0.9724 1.8072 0.3211 0.042 Uiso 0.293(6) calc PR E 2
H8E2 H 1.0201 1.8838 0.3810 0.042 Uiso 0.293(6) calc PR E 2
C9E C 0.9048(12) 1.8969(15) 0.3093(16) 0.062(11) Uiso 0.293(6) d PD E 2
H9E1 H 0.8772 1.9202 0.3384 0.074 Uiso 0.293(6) calc PR E 2
H9E2 H 0.8559 1.8593 0.2705 0.074 Uiso 0.293(6) calc PR E 2
C10E C 0.9595(12) 1.9689(10) 0.2803(11) 0.072(9) Uiso 0.293(6) d PD E 2
H10K H 1.0149 1.9989 0.3182 0.087 Uiso 0.293(6) calc PR E 2
H10L H 0.9776 1.9443 0.2450 0.087 Uiso 0.293(6) calc PR E 2
C11E C 0.9166(6) 2.0305(7) 0.2493(5) 0.19(2) Uiso 0.293(6) d PD E 2
C12E C 0.9284(11) 2.1125(9) 0.2538(9) 0.069(8) Uiso 0.293(6) d PD E 2
H12E H 0.9809 2.1464 0.2883 0.083 Uiso 0.293(6) calc PR E 2
C13E C 0.8730(7) 2.1530(6) 0.2143(6) 0.058(7) Uiso 0.293(6) d PD E 2
H13E H 0.8903 2.2127 0.2218 0.070 Uiso 0.293(6) calc PR E 2
C14E C 0.7799(8) 2.0288(4) 0.1567(7) 0.058(13) Uiso 0.293(6) d PD E 2
H14E H 0.7288 1.9945 0.1212 0.070 Uiso 0.293(6) calc PR E 2
N61 N 0.8127(3) 1.5555(3) 0.6561(3) 0.0425(14) Uani 1 d D . .
C601 C 0.7817(5) 1.6220(4) 0.6441(4) 0.039(2) Uani 0.759(6) d PD G 1
H601 H 0.7275 1.6148 0.6071 0.047 Uiso 0.759(6) calc PR G 1
C602 C 0.8225(5) 1.6995(4) 0.6813(4) 0.044(2) Uani 0.759(6) d PD G 1
H602 H 0.7943 1.7425 0.6719 0.053 Uiso 0.759(6) calc PR G 1
C603 C 0.9048(6) 1.7152(4) 0.7324(5) 0.066(4) Uani 0.759(6) d PD G 1
C604 C 0.9399(5) 1.6490(5) 0.7426(5) 0.084(4) Uani 0.759(6) d PD G 1
H604 H 0.9962 1.6561 0.7772 0.101 Uiso 0.759(6) calc PR G 1
C605 C 0.8948(5) 1.5726(5) 0.7033(5) 0.061(3) Uani 0.759(6) d PD G 1
H605 H 0.9233 1.5296 0.7099 0.073 Uiso 0.759(6) calc PR G 1
C606 C 0.9545(5) 1.7996(5) 0.7731(5) 0.083(4) Uani 0.759(6) d PD G 1
H60A H 0.9913 1.8338 0.7471 0.100 Uiso 0.759(6) calc PR G 1
H60B H 0.9962 1.7911 0.8173 0.100 Uiso 0.759(6) calc PR G 1
C607 C 0.8988(7) 1.8507(5) 0.7898(6) 0.079(4) Uani 0.759(6) d PD G 1
H60C H 0.9400 1.9057 0.8143 0.095 Uiso 0.759(6) calc PR G 1
H60D H 0.8594 1.8620 0.7456 0.095 Uiso 0.759(6) calc PR G 1
C608 C 0.8420(9) 1.8123(5) 0.8325(7) 0.093(5) Uani 0.759(6) d PD G 1
H60E H 0.8800 1.7955 0.8747 0.111 Uiso 0.759(6) calc PR G 1
H60F H 0.7960 1.7606 0.8059 0.111 Uiso 0.759(6) calc PR G 1
C609 C 0.7942(7) 1.8708(7) 0.8546(7) 0.071(4) Uani 0.759(6) d PD G 1
H60G H 0.7597 1.8915 0.8129 0.086 Uiso 0.759(6) calc PR G 1
H60H H 0.7514 1.8380 0.8767 0.086 Uiso 0.759(6) calc PR G 1
C610 C 0.8594(5) 1.9448(4) 0.9043(4) 0.079(3) Uani 1 d D . .
H61A H 0.8965 1.9230 0.9438 0.094 Uiso 0.759(6) calc PR G 1
H61B H 0.9000 1.9781 0.8806 0.094 Uiso 0.759(6) calc PR G 1
H61X H 0.9089 1.9778 0.8885 0.094 Uiso 0.241(6) calc PR G 2
H61Y H 0.8839 1.9114 0.9410 0.094 Uiso 0.241(6) calc PR G 2
C611 C 0.8216(4) 2.0033(4) 0.9327(4) 0.059(2) Uani 1 d D . .
C612 C 0.7321(4) 1.9882(4) 0.9271(3) 0.054(2) Uani 1 d D . .
H612 H 0.6881 1.9396 0.8999 0.065 Uiso 1 calc R . .
C613 C 0.7070(4) 2.0442(4) 0.9613(3) 0.0480(19) Uani 1 d D . .
H613 H 0.6455 2.0324 0.9566 0.058 Uiso 1 calc R . .
C614 C 0.8514(4) 2.1299(4) 1.0050(4) 0.053(2) Uani 1 d D . .
H614 H 0.8933 2.1805 1.0308 0.064 Uiso 1 calc R . .
C615 C 0.8822(4) 2.0771(4) 0.9744(4) 0.065(2) Uani 1 d D . .
H615 H 0.9444 2.0901 0.9811 0.078 Uiso 1 calc R . .
N62 N 0.7650(3) 2.1142(3) 1.0006(3) 0.0466(15) Uani 1 d D . .
C1F C 0.8429(10) 1.6401(6) 0.6557(7) 0.067(11) Uiso 0.241(6) d PD G 2
H1F H 0.8390 1.6614 0.6122 0.081 Uiso 0.241(6) calc PR G 2
C2F C 0.8784(12) 1.6972(8) 0.7130(8) 0.024(8) Uiso 0.241(6) d PD G 2
H2F H 0.8986 1.7555 0.7080 0.029 Uiso 0.241(6) calc PR G 2
C3F C 0.8853(9) 1.6714(8) 0.7783(7) 0.031(6) Uiso 0.241(6) d PD G 2
C4F C 0.8564(11) 1.5864(8) 0.7824(7) 0.040(7) Uiso 0.241(6) d PD G 2
H4F H 0.8603 1.5651 0.8259 0.048 Uiso 0.241(6) calc PR G 2
C5F C 0.8216(11) 1.5322(7) 0.7219(5) 0.041(7) Uiso 0.241(6) d PD G 2
H5F H 0.8020 1.4737 0.7263 0.050 Uiso 0.241(6) calc PR G 2
C6F C 0.9264(12) 1.7331(10) 0.8420(8) 0.045(8) Uiso 0.241(6) d PD G 2
H6F1 H 0.9745 1.7800 0.8349 0.055 Uiso 0.241(6) calc PR G 2
H6F2 H 0.9546 1.7048 0.8813 0.055 Uiso 0.241(6) calc PR G 2
C7F C 0.861(2) 1.7698(15) 0.8618(12) 0.101(12) Uiso 0.241(6) d PD G 2
H7F1 H 0.8051 1.7241 0.8562 0.121 Uiso 0.241(6) calc PR G 2
H7F2 H 0.8876 1.7923 0.9112 0.121 Uiso 0.241(6) calc PR G 2
C8F C 0.840(4) 1.839(3) 0.819(3) 0.101(12) Uiso 0.241(6) d PD G 2
H8F1 H 0.8015 1.8139 0.7713 0.121 Uiso 0.241(6) calc PR G 2
H8F2 H 0.8959 1.8781 0.8159 0.121 Uiso 0.241(6) calc PR G 2
C9F C 0.791(4) 1.890(3) 0.848(3) 0.101(12) Uiso 0.241(6) d PD G 2
H9F1 H 0.7629 1.9222 0.8118 0.121 Uiso 0.241(6) calc PR G 2
H9F2 H 0.7443 1.8518 0.8635 0.121 Uiso 0.241(6) calc PR G 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
_geom_angle_publ_flag
N12 Cd1 N62 96.50(17) 1_584 1_554 ?
N12 Cd1 N52 173.96(18) 1_584 . ?
N62 Cd1 N52 88.63(19) 1_554 . ?
N12 Cd1 O21 87.18(19) 1_584 . ?
N62 Cd1 O21 136.7(2) 1_554 . ?
N52 Cd1 O21 91.3(2) . . ?
N12 Cd1 O24 86.22(16) 1_584 . ?
N62 Cd1 O24 142.87(18) 1_554 . ?
N52 Cd1 O24 87.76(18) . . ?
O21 Cd1 O24 80.3(2) . . ?
N12 Cd1 O22 87.33(16) 1_584 . ?
N62 Cd1 O22 90.40(17) 1_554 . ?
N52 Cd1 O22 89.45(18) . . ?
O21 Cd1 O22 132.9(2) . . ?
O24 Cd1 O22 52.63(15) . . ?
N12 Cd1 O19 83.50(19) 1_584 . ?
N62 Cd1 O19 85.1(2) 1_554 . ?
N52 Cd1 O19 100.2(2) . . ?
O21 Cd1 O19 52.3(2) . . ?
O24 Cd1 O19 131.8(2) . . ?
O22 Cd1 O19 169.3(2) . . ?
N32 Cd2 N41 171.9(2) 1_554 . ?
N32 Cd2 N22 88.4(2) 1_554 . ?
N41 Cd2 N22 97.35(18) . . ?
N32 Cd2 O9 90.2(2) 1_554 . ?
N41 Cd2 O9 89.78(19) . . ?
N22 Cd2 O9 135.0(2) . . ?
N32 Cd2 O10 87.4(2) 1_554 . ?
N41 Cd2 O10 84.51(17) . . ?
N22 Cd2 O10 140.32(18) . . ?
O9 Cd2 O10 84.5(2) . . ?
N32 Cd2 O12 87.92(19) 1_554 . ?
N41 Cd2 O12 86.57(16) . . ?
N22 Cd2 O12 87.88(17) . . ?
O9 Cd2 O12 137.0(2) . . ?
O10 Cd2 O12 52.56(16) . . ?
N32 Cd2 O7 102.4(2) 1_554 . ?
N41 Cd2 O7 83.87(19) . . ?
N22 Cd2 O7 84.8(2) . . ?
O9 Cd2 O7 51.7(2) . . ?
O10 Cd2 O7 134.5(2) . . ?
O12 Cd2 O7 167.10(18) . . ?
N42 Cd3 N61 174.52(17) . . ?
N42 Cd3 N51 92.52(15) . . ?
N61 Cd3 N51 90.84(16) . . ?
N42 Cd3 O18 88.77(16) . . ?
N61 Cd3 O18 91.60(17) . . ?
N51 Cd3 O18 138.36(19) . . ?
N42 Cd3 O15 84.70(15) . . ?
N61 Cd3 O15 89.92(17) . . ?
N51 Cd3 O15 138.30(17) . . ?
O18 Cd3 O15 83.27(18) . . ?
N42 Cd3 O16 89.38(16) . . ?
N61 Cd3 O16 95.17(17) . . ?
N51 Cd3 O16 86.17(18) . . ?
O18 Cd3 O16 52.22(17) . . ?
O15 Cd3 O16 135.24(16) . . ?
N42 Cd3 O13 87.22(15) . . ?
N61 Cd3 O13 88.70(15) . . ?
N51 Cd3 O13 85.86(16) . . ?
O18 Cd3 O13 135.75(17) . . ?
O15 Cd3 O13 52.48(14) . . ?
O16 Cd3 O13 171.18(16) . . ?
N21 Cd4 N11 178.77(17) . . ?
N21 Cd4 N31 88.04(18) . . ?
N11 Cd4 N31 93.19(16) . . ?
N21 Cd4 O6 92.56(17) . . ?
N11 Cd4 O6 86.58(17) . . ?
N31 Cd4 O6 137.9(2) . . ?
N21 Cd4 O3 92.73(17) . . ?
N11 Cd4 O3 86.28(15) . . ?
N31 Cd4 O3 141.15(16) . . ?
O6 Cd4 O3 80.9(2) . . ?
N21 Cd4 O4 96.72(17) . . ?
N11 Cd4 O4 83.45(17) . . ?
N31 Cd4 O4 85.50(17) . . ?
O6 Cd4 O4 52.57(19) . . ?
O3 Cd4 O4 132.76(16) . . ?
N21 Cd4 O1 90.81(16) . . ?
N11 Cd4 O1 89.16(15) . . ?
N31 Cd4 O1 88.52(16) . . ?
O6 Cd4 O1 133.6(2) . . ?
O3 Cd4 O1 52.64(14) . . ?
O4 Cd4 O1 170.21(16) . . ?
N1 O1 Cd4 93.3(4) . . ?
N1 O3 Cd4 94.8(4) . . ?
N2 O4 Cd4 94.0(4) . . ?
N2 O6 Cd4 96.2(4) . . ?
N3 O7 Cd2 91.7(5) . . ?
N3 O9 Cd2 98.4(5) . . ?
N4 O10 Cd2 94.9(4) . . ?
N4 O12 Cd2 93.9(4) . . ?
N5 O13 Cd3 93.9(4) . . ?
N5 O15 Cd3 95.5(4) . . ?
N6 O16 Cd3 93.2(4) . . ?
N6 O18 Cd3 97.6(4) . . ?
N7 O19 Cd1 91.6(6) . . ?
N7 O21 Cd1 98.5(6) . . ?
N8 O22 Cd1 94.6(4) . . ?
N8 O24 Cd1 95.3(4) . . ?
H1O O25 H2O 109(4) . . ?
H3O O26 H4O 108(3) . . ?
O2 N1 O3 120.2(6) . . ?
O2 N1 O1 121.1(6) . . ?
O3 N1 O1 118.7(6) . . ?
O5 N2 O4 121.3(8) . . ?
O5 N2 O6 122.1(8) . . ?
O4 N2 O6 116.5(6) . . ?
O7 N3 O8 122.0(9) . . ?
O7 N3 O9 118.0(8) . . ?
O8 N3 O9 120.0(9) . . ?
O11 N4 O12 120.7(7) . . ?
O11 N4 O10 121.1(6) . . ?
O12 N4 O10 118.3(6) . . ?
O14 N5 O13 120.9(6) . . ?
O14 N5 O15 121.5(6) . . ?
O13 N5 O15 117.5(6) . . ?
O17 N6 O16 121.2(7) . . ?
O17 N6 O18 121.8(7) . . ?
O16 N6 O18 116.9(6) . . ?
O20 N7 O19 121.0(11) . . ?
O20 N7 O21 122.0(10) . . ?
O19 N7 O21 117.0(8) . . ?
O23 N8 O24 121.5(6) . . ?
O23 N8 O22 121.5(7) . . ?
O24 N8 O22 117.1(6) . . ?
C105 N11 C101 115.7(4) . . ?
C105 N11 Cd4 120.7(3) . . ?
C101 N11 Cd4 123.5(3) . . ?
N11 C101 C102 123.6(4) . . ?
N11 C101 H101 118.2 . . ?
C102 C101 H101 118.2 . . ?
C101 C102 C103 119.9(4) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 117.1(4) . . ?
C104 C103 C106 120.6(4) . . ?
C102 C103 C106 122.3(4) . . ?
C103 C104 C105 120.2(4) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
N11 C105 C104 123.5(4) . . ?
N11 C105 H105 118.3 . . ?
C104 C105 H105 118.3 . . ?
C103 C106 C107 113.6(4) . . ?
C103 C106 H10A 108.9 . . ?
C107 C106 H10A 108.9 . . ?
C103 C106 H10B 108.9 . . ?
C107 C106 H10B 108.9 . . ?
H10A C106 H10B 107.7 . . ?
C108 C107 C106 111.1(4) . . ?
C108 C107 H10C 109.4 . . ?
C106 C107 H10C 109.4 . . ?
C108 C107 H10D 109.4 . . ?
C106 C107 H10D 109.4 . . ?
H10C C107 H10D 108.0 . . ?
C107 C108 C109 114.6(4) . . ?
C107 C108 H10E 108.6 . . ?
C109 C108 H10E 108.6 . . ?
C107 C108 H10F 108.6 . . ?
C109 C108 H10F 108.6 . . ?
H10E C108 H10F 107.6 . . ?
C108 C109 C110 110.5(4) . . ?
C108 C109 H10G 109.6 . . ?
C110 C109 H10G 109.6 . . ?
C108 C109 H10H 109.6 . . ?
C110 C109 H10H 109.6 . . ?
H10G C109 H10H 108.1 . . ?
C111 C110 C109 113.8(4) . . ?
C111 C110 H11A 108.8 . . ?
C109 C110 H11A 108.8 . . ?
C111 C110 H11B 108.8 . . ?
C109 C110 H11B 108.8 . . ?
H11A C110 H11B 107.7 . . ?
C112 C111 C115 116.2(4) . . ?
C112 C111 C110 122.1(4) . . ?
C115 C111 C110 121.7(4) . . ?
C113 C112 C111 120.3(4) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
N12 C113 C112 123.4(4) . . ?
N12 C113 H113 118.3 . . ?
C112 C113 H113 118.3 . . ?
N12 C114 C115 123.5(4) . . ?
N12 C114 H114 118.2 . . ?
C115 C114 H114 118.2 . . ?
C114 C115 C111 119.8(4) . . ?
C114 C115 H115 120.1 . . ?
C111 C115 H115 120.1 . . ?
C114 N12 C113 116.7(4) . . ?
C114 N12 Cd1 122.9(3) . 1_526 ?
C113 N12 Cd1 120.4(3) . 1_526 ?
C205 N21 C1B 112.1(9) . . ?
C205 N21 C5B 15.7(14) . . ?
C1B N21 C5B 116.5(9) . . ?
C205 N21 C201 115.1(4) . . ?
C1B N21 C201 35.2(8) . . ?
C5B N21 C201 109.2(8) . . ?
C205 N21 Cd4 120.2(4) . . ?
C1B N21 Cd4 124.3(8) . . ?
C5B N21 Cd4 119.1(5) . . ?
C201 N21 Cd4 121.8(4) . . ?
N21 C201 C202 123.8(5) . . ?
N21 C201 H201 118.1 . . ?
C202 C201 H201 118.1 . . ?
C201 C202 C203 119.8(5) . . ?
C201 C202 H202 120.1 . . ?
C203 C202 H202 120.1 . . ?
C204 C203 C202 116.4(5) . . ?
C204 C203 C206 121.5(5) . . ?
C202 C203 C206 122.0(6) . . ?
C203 C204 C5B 115.5(8) . . ?
C203 C204 C205 121.3(5) . . ?
C5B C204 C205 15.4(14) . . ?
C203 C204 C3B 33.2(7) . . ?
C5B C204 C3B 119.9(8) . . ?
C205 C204 C3B 115.8(9) . . ?
C203 C204 H204 119.3 . . ?
C5B C204 H204 123.0 . . ?
C205 C204 H204 119.3 . . ?
C3B C204 H204 114.3 . . ?
N21 C205 C204 123.4(4) . . ?
N21 C205 H205 118.3 . . ?
C204 C205 H205 118.3 . . ?
C203 C206 C207 115.7(6) . . ?
C203 C206 H20A 108.4 . . ?
C207 C206 H20A 108.4 . . ?
C203 C206 H20B 108.4 . . ?
C207 C206 H20B 108.4 . . ?
H20A C206 H20B 107.4 . . ?
C208 C207 C206 115.4(6) . . ?
C208 C207 H20C 108.4 . . ?
C206 C207 H20C 108.4 . . ?
C208 C207 H20D 108.4 . . ?
C206 C207 H20D 108.4 . . ?
H20C C207 H20D 107.5 . . ?
C207 C208 C209 113.3(7) . . ?
C207 C208 H20E 108.9 . . ?
C209 C208 H20E 108.9 . . ?
C207 C208 H20F 108.9 . . ?
C209 C208 H20F 108.9 . . ?
H20E C208 H20F 107.7 . . ?
C210 C209 C208 113.1(6) . . ?
C210 C209 H20G 109.0 . . ?
C208 C209 H20G 109.0 . . ?
C210 C209 H20H 109.0 . . ?
C208 C209 H20H 109.0 . . ?
H20G C209 H20H 107.8 . . ?
C211 C210 C209 116.8(6) . . ?
C211 C210 H21A 108.1 . . ?
C209 C210 H21A 108.1 . . ?
C211 C210 H21B 108.1 . . ?
C209 C210 H21B 108.1 . . ?
H21A C210 H21B 107.3 . . ?
C212 C211 C215 112.9(5) . . ?
C212 C211 C210 126.7(5) . . ?
C215 C211 C210 120.4(6) . . ?
C213 C212 C211 122.5(5) . . ?
C213 C212 H212 118.8 . . ?
C211 C212 H212 118.7 . . ?
N22 C213 C212 124.9(5) . . ?
N22 C213 H213 117.5 . . ?
C212 C213 H213 117.5 . . ?
N22 C214 C215 124.4(5) . . ?
N22 C214 H214 117.8 . . ?
C215 C214 H214 117.8 . . ?
C214 C215 C211 121.6(5) . . ?
C214 C215 H215 119.2 . . ?
C211 C215 H215 119.2 . . ?
C14B N22 C13B 116.4(6) . . ?
C14B N22 C214 21.1(11) . . ?
C13B N22 C214 135.8(7) . . ?
C14B N22 C213 98.5(11) . . ?
C13B N22 C213 27.4(9) . . ?
C214 N22 C213 113.6(4) . . ?
C14B N22 Cd2 131.9(15) . . ?
C13B N22 Cd2 98.4(6) . . ?
C214 N22 Cd2 121.7(4) . . ?
C213 N22 Cd2 124.0(4) . . ?
N21 C1B C2B 124.2(12) . . ?
N21 C1B H1B 117.9 . . ?
C2B C1B H1B 117.9 . . ?
C1B C2B C3B 120.3(10) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C2B C3B C6B 117.6(17) . . ?
C2B C3B C204 115.8(11) . . ?
C6B C3B C204 126.5(15) . . ?
N21 C5B C204 123.2(7) . . ?
C3B C6B C7B 119.0(19) . . ?
C3B C6B H6B1 107.6 . . ?
C7B C6B H6B1 107.6 . . ?
C3B C6B H6B2 107.6 . . ?
C7B C6B H6B2 107.6 . . ?
H6B1 C6B H6B2 107.0 . . ?
C8B C7B C6B 112.9(9) . . ?
C8B C7B H7B1 109.0 . . ?
C6B C7B H7B1 109.0 . . ?
C8B C7B H7B2 109.0 . . ?
C6B C7B H7B2 109.0 . . ?
H7B1 C7B H7B2 107.8 . . ?
C7B C8B C9B 114.6(8) . . ?
C7B C8B H8B1 108.6 . . ?
C9B C8B H8B1 108.6 . . ?
C7B C8B H8B2 108.6 . . ?
C9B C8B H8B2 108.6 . . ?
H8B1 C8B H8B2 107.6 . . ?
C10B C9B C8B 112.4(8) . . ?
C10B C9B H9B1 109.1 . . ?
C8B C9B H9B1 109.1 . . ?
C10B C9B H9B2 109.1 . . ?
C8B C9B H9B2 109.1 . . ?
H9B1 C9B H9B2 107.8 . . ?
C11B C10B C9B 117.1(8) . . ?
C11B C10B H10I 108.0 . . ?
C9B C10B H10I 108.0 . . ?
C11B C10B H10J 108.0 . . ?
C9B C10B H10J 108.0 . . ?
H10I C10B H10J 107.3 . . ?
C15B C11B C12B 124.9(14) . . ?
C15B C11B C10B 110.7(14) . . ?
C12B C11B C10B 124.4(9) . . ?
C13B C12B C11B 120.9(10) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
N22 C13B C12B 113.9(9) . . ?
N22 C13B H13B 123.1 . . ?
C12B C13B H13B 123.1 . . ?
N22 C14B C15B 126(3) . . ?
N22 C14B H14B 117.2 . . ?
C15B C14B H14B 117.2 . . ?
C11B C15B C14B 106(2) . . ?
C11B C15B H15B 127.0 . . ?
C14B C15B H15B 127.0 . . ?
C301 N31 C305 115.1(4) . . ?
C301 N31 Cd4 124.8(4) . . ?
C305 N31 Cd4 119.9(4) . . ?
N31 C301 C302 124.0(5) . . ?
N31 C301 H301 118.0 . . ?
C302 C301 H301 118.0 . . ?
C301 C302 C303 119.9(5) . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C304 C303 C302 116.6(4) . . ?
C304 C303 C306 120.1(5) . . ?
C302 C303 C306 122.8(5) . . ?
C304 C303 C6C 121.1(15) . . ?
C302 C303 C6C 114.6(15) . . ?
C306 C303 C6C 34.1(7) . . ?
C305 C304 C303 120.1(5) . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
N31 C305 C304 124.3(5) . . ?
N31 C305 H305 117.9 . . ?
C304 C305 H305 117.9 . . ?
C303 C306 C307 114.4(6) . . ?
C303 C306 H30A 108.7 . . ?
C307 C306 H30A 108.7 . . ?
C303 C306 H30B 108.7 . . ?
C307 C306 H30B 108.7 . . ?
H30A C306 H30B 107.6 . . ?
C308 C307 C306 114.9(6) . . ?
C308 C307 H30C 108.5 . . ?
C306 C307 H30C 108.5 . . ?
C308 C307 H30D 108.5 . . ?
C306 C307 H30D 108.5 . . ?
H30C C307 H30D 107.5 . . ?
C307 C308 C309 115.3(6) . . ?
C307 C308 H30E 108.4 . . ?
C309 C308 H30E 108.4 . . ?
C307 C308 H30F 108.4 . . ?
C309 C308 H30F 108.4 . . ?
H30E C308 H30F 107.5 . . ?
C10C C309 C308 121.9(9) . . ?
C10C C309 C310 73.4(8) . . ?
C308 C309 C310 117.2(7) . . ?
C10C C309 H30G 123.4(15) . . ?
C308 C309 H30G 108.0(7) . . ?
C310 C309 H30G 107.4(7) . . ?
C10C C309 H30H 33.8(12) . . ?
C308 C309 H30H 107.7(7) . . ?
C310 C309 H30H 107.1(7) . . ?
H30G C309 H30H 109.4(14) . . ?
C311 C310 C9C 119.9(8) . . ?
C311 C310 C309 114.3(5) . . ?
C9C C310 C309 69.7(12) . . ?
C311 C310 H31A 109.3(7) . . ?
C9C C310 H31A 38.1(15) . . ?
C309 C310 H31A 107.2(7) . . ?
C311 C310 H31B 109.5(7) . . ?
C9C C310 H31B 126.9(14) . . ?
C309 C310 H31B 107.4(7) . . ?
H31A C310 H31B 108.9(14) . . ?
C312 C311 C315 114.1(5) . . ?
C312 C311 C310 125.0(5) . . ?
C315 C311 C310 120.2(5) . . ?
C313 C312 C311 122.1(6) . . ?
C313 C312 H312 119.0 . . ?
C311 C312 H312 119.0 . . ?
N32 C313 C312 123.4(5) . . ?
N32 C313 H313 118.3 . . ?
C312 C313 H313 118.3 . . ?
N32 C314 C315 123.9(5) . . ?
N32 C314 H314 118.0 . . ?
C315 C314 H314 118.0 . . ?
C314 C315 C311 119.8(6) . . ?
C314 C315 H315 120.1 . . ?
C311 C315 H315 120.1 . . ?
C13C N32 C313 21.6(9) . . ?
C13C N32 C314 107.0(8) . . ?
C313 N32 C314 114.7(5) . . ?
C13C N32 C14C 115.5(6) . . ?
C313 N32 C14C 100.8(7) . . ?
C314 N32 C14C 60.0(8) . . ?
C13C N32 Cd2 120.8(6) . 1_556 ?
C313 N32 Cd2 124.2(4) . 1_556 ?
C314 N32 Cd2 118.6(4) . 1_556 ?
C14C N32 Cd2 119.1(5) . 1_556 ?
C303 C6C C7C 95.5(15) . . ?
C303 C6C H6C1 112.6 . . ?
C7C C6C H6C1 112.6 . . ?
C303 C6C H6C2 112.6 . . ?
C7C C6C H6C2 112.6 . . ?
H6C1 C6C H6C2 110.1 . . ?
C8C C7C C6C 110.1(7) . . ?
C8C C7C H7C1 109.6 . . ?
C6C C7C H7C1 109.6 . . ?
C8C C7C H7C2 109.6 . . ?
C6C C7C H7C2 109.6 . . ?
H7C1 C7C H7C2 108.2 . . ?
C7C C8C C9C 113.9(7) . . ?
C7C C8C H8C1 108.8 . . ?
C9C C8C H8C1 108.8 . . ?
C7C C8C H8C2 108.8 . . ?
C9C C8C H8C2 108.8 . . ?
H8C1 C8C H8C2 107.7 . . ?
C310 C9C C8C 115.9(10) . . ?
C310 C9C H31A 39.5(7) . . ?
C8C C9C H31A 120(2) . . ?
C310 C9C H9C1 108.3 . . ?
C8C C9C H9C1 108.3 . . ?
H31A C9C H9C1 70.2 . . ?
C310 C9C H9C2 108.3 . . ?
C8C C9C H9C2 108.3 . . ?
H31A C9C H9C2 130.2 . . ?
H9C1 C9C H9C2 107.4 . . ?
C309 C10C C11C 122.0(11) . . ?
C309 C10C H30H 40.7(10) . . ?
C11C C10C H30H 134(2) . . ?
C309 C10C H10K 106.8 . . ?
C11C C10C H10K 106.8 . . ?
H30H C10C H10K 118.9 . . ?
C309 C10C H10L 106.8 . . ?
C11C C10C H10L 106.8 . . ?
H30H C10C H10L 66.1 . . ?
H10K C10C H10L 106.7 . . ?
C12C C11C C15C 116.4(5) . . ?
C12C C11C C10C 121.4(5) . . ?
C15C C11C C10C 121.6(5) . . ?
C13C C12C C11C 120.9(7) . . ?
C13C C12C H12C 119.5 . . ?
C11C C12C H12C 119.5 . . ?
N32 C13C C12C 123.7(7) . . ?
N32 C13C H13C 118.1 . . ?
C12C C13C H13C 118.1 . . ?
N32 C14C C15C 124.4(6) . . ?
N32 C14C H14C 117.8 . . ?
C15C C14C H14C 117.8 . . ?
C14C C15C C11C 119.0(6) . . ?
C14C C15C H15C 120.5 . . ?
C11C C15C H15C 120.5 . . ?
C401 N41 C405 115.9(4) . . ?
C401 N41 Cd2 119.1(3) . . ?
C405 N41 Cd2 125.0(4) . . ?
N41 C401 C402 124.1(5) . . ?
N41 C401 H401 117.9 . . ?
C402 C401 H401 117.9 . . ?
C401 C402 C403 119.4(5) . . ?
C401 C402 H402 120.3 . . ?
C403 C402 H402 120.3 . . ?
C404 C403 C402 117.3(4) . . ?
C404 C403 C406 122.0(5) . . ?
C402 C403 C406 120.6(4) . . ?
C403 C404 C405 120.0(5) . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
N41 C405 C404 123.2(5) . . ?
N41 C405 H405 118.4 . . ?
C404 C405 H405 118.4 . . ?
C403 C406 C407 113.9(4) . . ?
C403 C406 H40A 108.8 . . ?
C407 C406 H40A 108.8 . . ?
C403 C406 H40B 108.8 . . ?
C407 C406 H40B 108.8 . . ?
H40A C406 H40B 107.7 . . ?
C408 C407 C406 111.7(4) . . ?
C408 C407 H40C 109.3 . . ?
C406 C407 H40C 109.3 . . ?
C408 C407 H40D 109.3 . . ?
C406 C407 H40D 109.3 . . ?
H40C C407 H40D 107.9 . . ?
C407 C408 C409 113.9(4) . . ?
C407 C408 H40E 108.8 . . ?
C409 C408 H40E 108.8 . . ?
C407 C408 H40F 108.8 . . ?
C409 C408 H40F 108.8 . . ?
H40E C408 H40F 107.7 . . ?
C410 C409 C408 111.3(4) . . ?
C410 C409 H40G 109.4 . . ?
C408 C409 H40G 109.4 . . ?
C410 C409 H40H 109.4 . . ?
C408 C409 H40H 109.4 . . ?
H40G C409 H40H 108.0 . . ?
C411 C410 C409 114.3(4) . . ?
C411 C410 H41A 108.7 . . ?
C409 C410 H41A 108.7 . . ?
C411 C410 H41B 108.7 . . ?
C409 C410 H41B 108.7 . . ?
H41A C410 H41B 107.6 . . ?
C412 C411 C415 116.1(4) . . ?
C412 C411 C410 124.2(4) . . ?
C415 C411 C410 119.7(4) . . ?
C413 C412 C411 120.2(4) . . ?
C413 C412 H412 119.9 . . ?
C411 C412 H412 119.9 . . ?
N42 C413 C412 124.0(4) . . ?
N42 C413 H413 118.0 . . ?
C412 C413 H413 118.0 . . ?
N42 C414 C415 123.7(4) . . ?
N42 C414 H414 118.2 . . ?
C415 C414 H414 118.2 . . ?
C414 C415 C411 119.8(4) . . ?
C414 C415 H415 120.1 . . ?
C411 C415 H415 120.1 . . ?
C413 N42 C414 116.2(4) . . ?
C413 N42 Cd3 123.6(3) . . ?
C414 N42 Cd3 120.2(3) . . ?
C5E N51 C501 107.3(7) . . ?
C5E N51 C505 8.3(7) . . ?
C501 N51 C505 115.4(5) . . ?
C5E N51 C1E 118.6(9) . . ?
C501 N51 C1E 16.3(8) . . ?
C505 N51 C1E 126.9(7) . . ?
C5E N51 Cd3 128.6(7) . . ?
C501 N51 Cd3 124.0(4) . . ?
C505 N51 Cd3 120.6(4) . . ?
C1E N51 Cd3 111.4(6) . . ?
N51 C501 C502 123.8(6) . . ?
N51 C501 H501 118.1 . . ?
C502 C501 H501 118.1 . . ?
C501 C502 C503 120.1(5) . . ?
C501 C502 H502 119.9 . . ?
C503 C502 H502 119.9 . . ?
C504 C503 C502 117.0(5) . . ?
C504 C503 C506 122.1(6) . . ?
C502 C503 C506 120.8(6) . . ?
C503 C504 C505 119.9(6) . . ?
C503 C504 H504 120.0 . . ?
C505 C504 H504 120.0 . . ?
N51 C505 C504 123.8(6) . . ?
N51 C505 H505 118.1 . . ?
C504 C505 H505 118.1 . . ?
C503 C506 C507 112.2(6) . . ?
C503 C506 H50A 109.2 . . ?
C507 C506 H50A 109.2 . . ?
C503 C506 H50B 109.2 . . ?
C507 C506 H50B 109.2 . . ?
H50A C506 H50B 107.9 . . ?
C508 C507 C506 110.6(7) . . ?
C508 C507 H50C 109.5 . . ?
C506 C507 H50C 109.5 . . ?
C508 C507 H50D 109.5 . . ?
C506 C507 H50D 109.5 . . ?
H50C C507 H50D 108.1 . . ?
C507 C508 C509 113.2(7) . . ?
C507 C508 H50E 108.9 . . ?
C509 C508 H50E 108.9 . . ?
C507 C508 H50F 108.9 . . ?
C509 C508 H50F 108.9 . . ?
H50E C508 H50F 107.8 . . ?
C508 C509 C510 110.2(7) . . ?
C508 C509 H50G 109.6 . . ?
C510 C509 H50G 109.6 . . ?
C508 C509 H50H 109.6 . . ?
C510 C509 H50H 109.6 . . ?
H50G C509 H50H 108.1 . . ?
C511 C510 C509 115.9(6) . . ?
C511 C510 H51A 108.3 . . ?
C509 C510 H51A 108.3 . . ?
C511 C510 H51B 108.3 . . ?
C509 C510 H51B 108.3 . . ?
H51A C510 H51B 107.4 . . ?
C512 C511 C515 115.1(5) . . ?
C512 C511 C510 121.7(5) . . ?
C515 C511 C510 122.8(5) . . ?
C513 C512 C511 121.0(5) . . ?
C513 C512 H512 119.5 . . ?
C511 C512 H512 119.5 . . ?
N52 C513 C512 124.0(5) . . ?
N52 C513 H513 118.0 . . ?
C512 C513 H513 118.0 . . ?
N52 C514 C515 123.7(5) . . ?
N52 C514 H514 118.1 . . ?
C515 C514 H514 118.1 . . ?
C11E C515 C514 115.6(8) . . ?
C11E C515 C14E 127.0(6) . . ?
C514 C515 C14E 20.8(8) . . ?
C11E C515 C511 45.9(6) . . ?
C514 C515 C511 119.2(5) . . ?
C14E C515 C511 112.5(6) . . ?
C11E C515 H515 105.1 . . ?
C514 C515 H515 120.4 . . ?
C14E C515 H515 123.2 . . ?
C511 C515 H515 120.4 . . ?
C514 N52 C513 116.0(5) . . ?
C514 N52 C14E 21.6(8) . . ?
C513 N52 C14E 106.9(7) . . ?
C514 N52 C13E 100.7(7) . . ?
C513 N52 C13E 53.7(8) . . ?
C14E N52 C13E 112.0(6) . . ?
C514 N52 Cd1 123.2(4) . . ?
C513 N52 Cd1 120.2(4) . . ?
C14E N52 Cd1 124.9(6) . . ?
C13E N52 Cd1 118.1(5) . . ?
C2E C1E N51 120.7(10) . . ?
C2E C1E H1E 119.6 . . ?
N51 C1E H1E 119.6 . . ?
C1E C2E C3E 120.2(9) . . ?
C1E C2E H2E 119.9 . . ?
C3E C2E H2E 119.9 . . ?
C4E C3E C2E 116.9(6) . . ?
C4E C3E C6E 121.2(7) . . ?
C2E C3E C6E 121.9(7) . . ?
C3E C4E C5E 120.1(9) . . ?
C3E C4E H4E 119.9 . . ?
C5E C4E H4E 119.9 . . ?
N51 C5E C4E 123.5(11) . . ?
N51 C5E H5E 118.2 . . ?
C4E C5E H5E 118.2 . . ?
C3E C6E C7E 114.1(7) . . ?
C3E C6E H6E1 108.7 . . ?
C7E C6E H6E1 108.7 . . ?
C3E C6E H6E2 108.7 . . ?
C7E C6E H6E2 108.7 . . ?
H6E1 C6E H6E2 107.6 . . ?
C8E C7E C6E 113.2(8) . . ?
C8E C7E H7E1 108.9 . . ?
C6E C7E H7E1 108.9 . . ?
C8E C7E H7E2 108.9 . . ?
C6E C7E H7E2 108.9 . . ?
H7E1 C7E H7E2 107.8 . . ?
C7E C8E C9E 113.3(8) . . ?
C7E C8E H8E1 108.9 . . ?
C9E C8E H8E1 108.9 . . ?
C7E C8E H8E2 108.9 . . ?
C9E C8E H8E2 108.9 . . ?
H8E1 C8E H8E2 107.7 . . ?
C8E C9E C10E 112.7(9) . . ?
C8E C9E H9E1 109.0 . . ?
C10E C9E H9E1 109.0 . . ?
C8E C9E H9E2 109.0 . . ?
C10E C9E H9E2 109.0 . . ?
H9E1 C9E H9E2 107.8 . . ?
C11E C10E C9E 117.0(8) . . ?
C11E C10E H10K 108.0 . . ?
C9E C10E H10K 108.0 . . ?
C11E C10E H10L 108.0 . . ?
C9E C10E H10L 108.0 . . ?
H10K C10E H10L 107.3 . . ?
C515 C11E C12E 110.1(8) . . ?
C515 C11E C10E 108.9(10) . . ?
C12E C11E C10E 141.0(10) . . ?
C11E C12E C13E 126.6(11) . . ?
C11E C12E H12E 116.7 . . ?
C13E C12E H12E 116.7 . . ?
C12E C13E N52 123.6(8) . . ?
C12E C13E H13E 118.2 . . ?
N52 C13E H13E 118.2 . . ?
N52 C14E C515 120.5(6) . . ?
N52 C14E H14E 119.7 . . ?
C515 C14E H14E 119.7 . . ?
C601 N61 C605 114.5(5) . . ?
C601 N61 C1F 39.8(7) . . ?
C605 N61 C1F 79.6(7) . . ?
C601 N61 C5F 113.0(7) . . ?
C605 N61 C5F 60.5(8) . . ?
C1F N61 C5F 112.2(8) . . ?
C601 N61 Cd3 117.7(4) . . ?
C605 N61 Cd3 124.7(4) . . ?
C1F N61 Cd3 136.2(6) . . ?
C5F N61 Cd3 111.5(5) . . ?
N61 C601 C602 124.8(5) . . ?
N61 C601 H601 117.6 . . ?
C602 C601 H601 117.6 . . ?
C601 C602 C603 120.0(5) . . ?
C601 C602 H602 120.0 . . ?
C603 C602 H602 120.0 . . ?
C604 C603 C602 115.8(5) . . ?
C604 C603 C606 121.5(6) . . ?
C602 C603 C606 122.7(6) . . ?
C603 C604 C605 121.0(6) . . ?
C603 C604 H604 119.5 . . ?
C605 C604 H604 119.5 . . ?
N61 C605 C604 123.5(5) . . ?
N61 C605 H605 118.3 . . ?
C604 C605 H605 118.3 . . ?
C603 C606 C607 117.2(6) . . ?
C603 C606 H60A 108.0 . . ?
C607 C606 H60A 108.0 . . ?
C603 C606 H60B 108.0 . . ?
C607 C606 H60B 108.0 . . ?
H60A C606 H60B 107.2 . . ?
C608 C607 C606 116.7(7) . . ?
C608 C607 H60C 108.1 . . ?
C606 C607 H60C 108.1 . . ?
C608 C607 H60D 108.1 . . ?
C606 C607 H60D 108.1 . . ?
H60C C607 H60D 107.3 . . ?
C607 C608 C609 114.7(7) . . ?
C607 C608 H60E 108.6 . . ?
C609 C608 H60E 108.6 . . ?
C607 C608 H60F 108.6 . . ?
C609 C608 H60F 108.6 . . ?
H60E C608 H60F 107.6 . . ?
C610 C609 C608 112.1(7) . . ?
C610 C609 H60G 109.2 . . ?
C608 C609 H60G 109.2 . . ?
C610 C609 H60H 109.2 . . ?
C608 C609 H60H 109.2 . . ?
H60G C609 H60H 107.9 . . ?
C9F C610 C611 110.0(12) . . ?
C9F C610 C609 14(2) . . ?
C611 C610 C609 117.3(5) . . ?
C9F C610 H61A 121.6 . . ?
C611 C610 H61A 108.0 . . ?
C609 C610 H61A 108.0 . . ?
C9F C610 H61B 101.3 . . ?
C611 C610 H61B 108.0 . . ?
C609 C610 H61B 108.0 . . ?
H61A C610 H61B 107.2 . . ?
C9F C610 H61X 109.7 . . ?
C611 C610 H61X 109.7 . . ?
C609 C610 H61X 114.7 . . ?
H61A C610 H61X 97.0 . . ?
H61B C610 H61X 10.5 . . ?
C9F C610 H61Y 109.7 . . ?
C611 C610 H61Y 109.7 . . ?
C609 C610 H61Y 96.1 . . ?
H61A C610 H61Y 13.4 . . ?
H61B C610 H61Y 117.9 . . ?
H61X C610 H61Y 108.2 . . ?
C612 C611 C615 116.0(4) . . ?
C612 C611 C610 125.9(5) . . ?
C615 C611 C610 117.9(5) . . ?
C613 C612 C611 120.1(5) . . ?
C613 C612 H612 120.0 . . ?
C611 C612 H612 120.0 . . ?
N62 C613 C612 123.5(5) . . ?
N62 C613 H613 118.2 . . ?
C612 C613 H613 118.2 . . ?
N62 C614 C615 123.6(5) . . ?
N62 C614 H614 118.2 . . ?
C615 C614 H614 118.2 . . ?
C614 C615 C611 120.1(5) . . ?
C614 C615 H615 120.0 . . ?
C611 C615 H615 120.0 . . ?
C613 N62 C614 116.7(4) . . ?
C613 N62 Cd1 124.1(4) . 1_556 ?
C614 N62 Cd1 117.7(4) . 1_556 ?
N61 C1F C2F 125.1(8) . . ?
N61 C1F H1F 117.4 . . ?
C2F C1F H1F 117.4 . . ?
C1F C2F C3F 121.0(9) . . ?
C1F C2F H2F 119.5 . . ?
C3F C2F H2F 119.5 . . ?
C4F C3F C2F 116.9(6) . . ?
C4F C3F C6F 121.4(7) . . ?
C2F C3F C6F 121.7(7) . . ?
C3F C4F C5F 118.8(8) . . ?
C3F C4F H4F 120.6 . . ?
C5F C4F H4F 120.6 . . ?
N61 C5F C4F 125.9(8) . . ?
N61 C5F H5F 117.0 . . ?
C4F C5F H5F 117.0 . . ?
C3F C6F C7F 115.0(9) . . ?
C3F C6F H6F1 108.5 . . ?
C7F C6F H6F1 108.5 . . ?
C3F C6F H6F2 108.5 . . ?
C7F C6F H6F2 108.5 . . ?
H6F1 C6F H6F2 107.5 . . ?
C8F C7F C6F 113.1(9) . . ?
C8F C7F H7F1 109.0 . . ?
C6F C7F H7F1 109.0 . . ?
C8F C7F H7F2 109.0 . . ?
C6F C7F H7F2 109.0 . . ?
H7F1 C7F H7F2 107.8 . . ?
C7F C8F C9F 113.9(10) . . ?
C7F C8F H8F1 108.8 . . ?
C9F C8F H8F1 108.8 . . ?
C7F C8F H8F2 108.8 . . ?
C9F C8F H8F2 108.8 . . ?
H8F1 C8F H8F2 107.7 . . ?
C610 C9F C8F 105(4) . . ?
C610 C9F H9F1 110.7 . . ?
C8F C9F H9F1 110.7 . . ?
C610 C9F H9F2 110.7 . . ?
C8F C9F H9F2 110.7 . . ?
H9F1 C9F H9F2 108.8 . . ?
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
Cd1 N12 2.287(4) 1_584 ?
Cd1 N62 2.310(5) 1_554 ?
Cd1 N52 2.316(4) . ?
Cd1 O21 2.355(6) . ?
Cd1 O24 2.432(5) . ?
Cd1 O22 2.444(5) . ?
Cd1 O19 2.506(6) . ?
Cd2 N32 2.289(5) 1_554 ?
Cd2 N41 2.289(4) . ?
Cd2 N22 2.359(5) . ?
Cd2 O9 2.372(6) . ?
Cd2 O10 2.436(5) . ?
Cd2 O12 2.468(5) . ?
Cd2 O7 2.518(6) . ?
Cd3 N42 2.294(4) . ?
Cd3 N61 2.300(4) . ?
Cd3 N51 2.344(4) . ?
Cd3 O18 2.382(4) . ?
Cd3 O15 2.443(4) . ?
Cd3 O16 2.485(5) . ?
Cd3 O13 2.486(4) . ?
Cd4 N21 2.284(4) . ?
Cd4 N11 2.285(4) . ?
Cd4 N31 2.340(4) . ?
Cd4 O6 2.408(5) . ?
Cd4 O3 2.428(5) . ?
Cd4 O4 2.456(5) . ?
Cd4 O1 2.459(4) . ?
O1 N1 1.261(6) . ?
O2 N1 1.245(7) . ?
O3 N1 1.259(6) . ?
O4 N2 1.266(8) . ?
O5 N2 1.219(7) . ?
O6 N2 1.267(8) . ?
O7 N3 1.239(9) . ?
O8 N3 1.243(9) . ?
O9 N3 1.253(9) . ?
O10 N4 1.275(7) . ?
O11 N4 1.235(7) . ?
O12 N4 1.255(7) . ?
O13 N5 1.266(6) . ?
O14 N5 1.232(6) . ?
O15 N5 1.283(6) . ?
O16 N6 1.247(7) . ?
O17 N6 1.230(7) . ?
O18 N6 1.268(7) . ?
O19 N7 1.255(10) . ?
O20 N7 1.229(9) . ?
O21 N7 1.264(10) . ?
O22 N8 1.268(6) . ?
O23 N8 1.232(7) . ?
O24 N8 1.267(7) . ?
O25 H1O 0.88(2) . ?
O25 H2O 0.87(2) . ?
O26 H3O 0.90(2) . ?
O26 H4O 0.86(2) . ?
O26' H4O 1.42(6) . ?
N11 C105 1.345(5) . ?
N11 C101 1.350(3) . ?
C101 C102 1.370(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.384(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.369(6) . ?
C103 C106 1.504(6) . ?
C104 C105 1.377(6) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.535(6) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.509(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.525(6) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.533(6) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C111 1.496(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.396(4) . ?
C111 C115 1.400(4) . ?
C112 C113 1.372(5) . ?
C112 H112 0.9500 . ?
C113 N12 1.344(5) . ?
C113 H113 0.9500 . ?
C114 N12 1.340(5) . ?
C114 C115 1.381(5) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
N12 Cd1 2.287(4) 1_526 ?
N21 C205 1.345(4) . ?
N21 C1B 1.349(5) . ?
N21 C5B 1.349(5) . ?
N21 C201 1.352(4) . ?
C201 C202 1.374(6) . ?
C201 H201 0.9500 . ?
C202 C203 1.388(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.358(7) . ?
C203 C206 1.503(7) . ?
C204 C5B 1.369(8) . ?
C204 C205 1.370(6) . ?
C204 C3B 1.44(2) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.511(7) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.509(8) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.536(8) . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C209 C210 1.515(7) . ?
C209 H20G 0.9900 . ?
C209 H20H 0.9900 . ?
C210 C211 1.494(7) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.382(7) . ?
C211 C215 1.429(7) . ?
C212 C213 1.375(7) . ?
C212 H212 0.9500 . ?
C213 N22 1.357(4) . ?
C213 H213 0.9500 . ?
C214 N22 1.356(4) . ?
C214 C215 1.380(6) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
N22 C14B 1.342(5) . ?
N22 C13B 1.345(5) . ?
C1B C2B 1.368(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.381(9) . ?
C2B H2B 0.9500 . ?
C3B C6B 1.41(3) . ?
C6B C7B 1.533(9) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.504(9) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.531(8) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.510(9) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.483(8) . ?
C10B H10I 0.9900 . ?
C10B H10J 0.9900 . ?
C11B C15B 1.35(4) . ?
C11B C12B 1.390(9) . ?
C12B C13B 1.365(8) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.369(9) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
N31 C301 1.339(5) . ?
N31 C305 1.344(6) . ?
C301 C302 1.377(6) . ?
C301 H301 0.9500 . ?
C302 C303 1.382(6) . ?
C302 H302 0.9500 . ?
C303 C304 1.372(6) . ?
C303 C306 1.508(6) . ?
C303 C6C 1.509(8) . ?
C304 C305 1.370(6) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C307 1.529(8) . ?
C306 H30A 0.9900 . ?
C306 H30B 0.9900 . ?
C307 C308 1.503(8) . ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?
C308 C309 1.507(7) . ?
C308 H30E 0.9900 . ?
C308 H30F 0.9900 . ?
C309 C10C 1.452(15) . ?
C309 C310 1.515(8) . ?
C309 H30G 0.978(9) . ?
C309 H30H 0.982(9) . ?
C310 C311 1.487(6) . ?
C310 C9C 1.510(8) . ?
C310 H31A 0.983(9) . ?
C310 H31B 0.981(9) . ?
C311 C312 1.381(7) . ?
C311 C315 1.426(7) . ?
C312 C313 1.375(7) . ?
C312 H312 0.9500 . ?
C313 N32 1.347(4) . ?
C313 H313 0.9500 . ?
C314 N32 1.352(4) . ?
C314 C315 1.383(7) . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
N32 C13C 1.347(4) . ?
N32 C14C 1.356(4) . ?
N32 Cd2 2.289(5) 1_556 ?
C6C C7C 1.538(8) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C C8C 1.514(8) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C C9C 1.528(8) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C H31A 0.95(3) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.501(6) . ?
C10C H30H 0.84(2) . ?
C10C H10K 0.9900 . ?
C10C H10L 0.9900 . ?
C11C C12C 1.397(5) . ?
C11C C15C 1.398(5) . ?
C12C C13C 1.368(7) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.387(7) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
N41 C401 1.337(5) . ?
N41 C405 1.347(6) . ?
C401 C402 1.369(6) . ?
C401 H401 0.9500 . ?
C402 C403 1.388(6) . ?
C402 H402 0.9500 . ?
C403 C404 1.367(6) . ?
C403 C406 1.503(6) . ?
C404 C405 1.382(6) . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C407 1.533(6) . ?
C406 H40A 0.9900 . ?
C406 H40B 0.9900 . ?
C407 C408 1.513(6) . ?
C407 H40C 0.9900 . ?
C407 H40D 0.9900 . ?
C408 C409 1.527(6) . ?
C408 H40E 0.9900 . ?
C408 H40F 0.9900 . ?
C409 C410 1.519(6) . ?
C409 H40G 0.9900 . ?
C409 H40H 0.9900 . ?
C410 C411 1.497(5) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.385(6) . ?
C411 C415 1.416(6) . ?
C412 C413 1.378(6) . ?
C412 H412 0.9500 . ?
C413 N42 1.343(5) . ?
C413 H413 0.9500 . ?
C414 N42 1.348(5) . ?
C414 C415 1.376(6) . ?
C414 H414 0.9500 . ?
C415 H415 0.9500 . ?
N51 C5E 1.27(2) . ?
N51 C501 1.342(7) . ?
N51 C505 1.354(7) . ?
N51 C1E 1.38(2) . ?
C501 C502 1.367(7) . ?
C501 H501 0.9500 . ?
C502 C503 1.390(7) . ?
C502 H502 0.9500 . ?
C503 C504 1.364(7) . ?
C503 C506 1.507(6) . ?
C504 C505 1.378(7) . ?
C504 H504 0.9500 . ?
C505 H505 0.9500 . ?
C506 C507 1.542(8) . ?
C506 H50A 0.9900 . ?
C506 H50B 0.9900 . ?
C507 C508 1.522(8) . ?
C507 H50C 0.9900 . ?
C507 H50D 0.9900 . ?
C508 C509 1.525(8) . ?
C508 H50E 0.9900 . ?
C508 H50F 0.9900 . ?
C509 C510 1.518(8) . ?
C509 H50G 0.9900 . ?
C509 H50H 0.9900 . ?
C510 C511 1.489(6) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.391(7) . ?
C511 C515 1.440(7) . ?
C512 C513 1.365(6) . ?
C512 H512 0.9500 . ?
C513 N52 1.352(4) . ?
C513 H513 0.9500 . ?
C514 N52 1.348(4) . ?
C514 C515 1.383(6) . ?
C514 H514 0.9500 . ?
C515 C11E 1.312(7) . ?
C515 C14E 1.418(10) . ?
C515 H515 0.9500 . ?
N52 C14E 1.354(4) . ?
N52 C13E 1.359(4) . ?
C1E C2E 1.368(8) . ?
C1E H1E 0.9500 . ?
C2E C3E 1.384(8) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.367(8) . ?
C3E C6E 1.504(7) . ?
C4E C5E 1.377(8) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
C6E C7E 1.526(9) . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
C7E C8E 1.514(9) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C8E C9E 1.533(9) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C9E C10E 1.526(9) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.446(8) . ?
C10E H10K 0.9900 . ?
C10E H10L 0.9900 . ?
C11E C12E 1.323(6) . ?
C12E C13E 1.357(7) . ?
C12E H12E 0.9500 . ?
C13E H13E 0.9500 . ?
C14E H14E 0.9500 . ?
N61 C601 1.339(6) . ?
N61 C605 1.345(6) . ?
N61 C1F 1.355(8) . ?
N61 C5F 1.377(7) . ?
C601 C602 1.368(6) . ?
C601 H601 0.9500 . ?
C602 C603 1.383(7) . ?
C602 H602 0.9500 . ?
C603 C604 1.373(7) . ?
C603 C606 1.500(7) . ?
C604 C605 1.378(7) . ?
C604 H604 0.9500 . ?
C605 H605 0.9500 . ?
C606 C607 1.522(7) . ?
C606 H60A 0.9900 . ?
C606 H60B 0.9900 . ?
C607 C608 1.489(8) . ?
C607 H60C 0.9900 . ?
C607 H60D 0.9900 . ?
C608 C609 1.559(8) . ?
C608 H60E 0.9900 . ?
C608 H60F 0.9900 . ?
C609 C610 1.502(9) . ?
C609 H60G 0.9900 . ?
C609 H60H 0.9900 . ?
C610 C9F 1.43(6) . ?
C610 C611 1.496(6) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C610 H61X 0.9900 . ?
C610 H61Y 0.9900 . ?
C611 C612 1.392(6) . ?
C611 C615 1.414(6) . ?
C612 C613 1.385(6) . ?
C612 H612 0.9500 . ?
C613 N62 1.340(6) . ?
C613 H613 0.9500 . ?
C614 N62 1.346(6) . ?
C614 C615 1.366(6) . ?
C614 H614 0.9500 . ?
C615 H615 0.9500 . ?
N62 Cd1 2.310(5) 1_556 ?
C1F C2F 1.364(9) . ?
C1F H1F 0.9500 . ?
C2F C3F 1.384(8) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.371(8) . ?
C3F C6F 1.501(8) . ?
C4F C5F 1.388(8) . ?
C4F H4F 0.9500 . ?
C5F H5F 0.9500 . ?
C6F C7F 1.525(9) . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C7F C8F 1.511(10) . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C8F C9F 1.535(9) . ?
C8F H8F1 0.9900 . ?
C8F H8F2 0.9900 . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O25 H1O O23 0.88(2) 2.55(8) 3.219(8) 133(9) 1_545
O25 H1O O24 0.88(2) 2.33(4) 3.182(7) 162(8) 1_545
O25 H2O O10 0.87(2) 2.62(5) 3.418(9) 153(10) 2_675
O25 H2O O10 0.87(2) 2.62(5) 3.418(9) 153(10) 2_675
