#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:31:29 +0100 (vie 08 de nov de 2019) $
#$Revision: 225371 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/50/7235003.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_7235003
loop_
_publ_author_name
'Yang, Xiang-Kai'
'Chen, Jhy-Der'
_publ_section_title
;
 Crystal-to-Crystal Transformation and Linker Exchange in Cd(II)
 Coordination Polymers Based on Flexible Bis-pyridyl-bis-amide and
 1,4-Naphthalenedicarboxylate
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01332F
_journal_year                    2019
_chemical_formula_moiety         'C44 H38 Cd2 N4 O10, 3H2O'
_chemical_formula_sum            'C44 H44 Cd2 N4 O13'
_chemical_formula_weight         1061.63
_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-2014/7
_audit_update_record
;
2019-10-09 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9992(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1676(3)
_cell_length_b                   19.6407(5)
_cell_length_c                   26.0274(7)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.43
_cell_volume                     4668.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+16.1538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6809
_reflns_number_total             8216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01332f2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235003
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.971
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
Cd1 Cd 0.56603(4) 0.87435(2) 0.70442(2) 0.02045(12) Uani 1 1 d . . . . .
Cd2 Cd 0.45118(4) 0.70057(2) 0.81275(2) 0.02187(12) Uani 1 1 d . . . . .
O1 O 0.9933(4) 1.07921(18) 0.67909(15) 0.0278(9) Uani 1 1 d . . . . .
O2 O 0.0062(4) 0.48951(19) 0.81627(14) 0.0269(9) Uani 1 1 d . . . . .
O3 O 0.3374(4) 0.87151(19) 0.72392(15) 0.0295(9) Uani 1 1 d . . . . .
O4 O 0.4134(4) 0.8192(2) 0.79690(15) 0.0297(9) Uani 1 1 d . . . . .
O5 O -0.3749(4) 0.76314(19) 0.73280(16) 0.0307(9) Uani 1 1 d . . . . .
O6 O -0.3146(4) 0.7041(2) 0.80401(17) 0.0348(10) Uani 1 1 d . . . . .
O7 O 0.4842(4) 0.7316(2) 0.89939(15) 0.0383(10) Uani 1 1 d . . . . .
O8 O 0.2849(4) 0.6743(2) 0.87347(14) 0.0322(9) Uani 1 1 d . . . . .
O9 O 0.2450(4) 0.6122(2) 1.14478(15) 0.0322(9) Uani 1 1 d . . . . .
O10 O 0.0522(4) 0.6738(2) 1.12051(15) 0.0347(10) Uani 1 1 d . . . . .
N1 N 0.7289(5) 0.9206(2) 0.76557(16) 0.0216(10) Uani 1 1 d . . . . .
N2 N 1.1238(5) 0.9892(2) 0.70995(18) 0.0268(10) Uani 1 1 d . . . . .
H2A H 1.1724 0.9522 0.7029 0.032 Uiso 1 1 calc R U . . .
N3 N 0.2810(5) 0.6705(2) 0.74874(17) 0.0223(10) Uani 1 1 d . . . . .
N4 N -0.1099(5) 0.5887(2) 0.79822(18) 0.0269(10) Uani 1 1 d . . . . .
H4A H -0.1520 0.6246 0.8108 0.032 Uiso 1 1 calc R U . . .
C1 C 0.8533(5) 0.9467(3) 0.7496(2) 0.0215(11) Uani 1 1 d . . . . .
H1A H 0.8672 0.9443 0.7139 0.026 Uiso 1 1 calc R U . . .
C2 C 0.9620(6) 0.9766(3) 0.7823(2) 0.0237(12) Uani 1 1 d . . . . .
C3 C 0.9378(7) 0.9809(3) 0.8342(2) 0.0350(14) Uani 1 1 d . . . . .
H3A H 1.0091 1.0013 0.8580 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8100(7) 0.9555(3) 0.8509(2) 0.0358(14) Uani 1 1 d . . . . .
H4B H 0.7917 0.9589 0.8862 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7082(6) 0.9249(3) 0.8155(2) 0.0282(13) Uani 1 1 d . . . . .
H5A H 0.6212 0.9065 0.8272 0.034 Uiso 1 1 calc R U . . .
C6 C 1.1018(6) 1.0039(3) 0.7637(2) 0.0298(13) Uani 1 1 d . . . . .
H6A H 1.1035 1.0539 0.7685 0.036 Uiso 1 1 calc R U . . .
H6B H 1.1854 0.9848 0.7857 0.036 Uiso 1 1 calc R U . . .
C7 C 1.0735(5) 1.0294(3) 0.6712(2) 0.0224(12) Uani 1 1 d . . . . .
C8 C 1.1214(6) 1.0139(3) 0.6187(2) 0.0271(12) Uani 1 1 d . . . . .
H8A H 1.1672 0.9682 0.6196 0.032 Uiso 1 1 calc R U . . .
H8B H 1.1975 1.0473 0.6110 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9997(6) 1.0155(3) 0.5747(2) 0.0278(13) Uani 1 1 d . . . . .
H9A H 0.9518 1.0607 0.5738 0.033 Uiso 1 1 calc R U . . .
H9B H 0.9250 0.9809 0.5812 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0588(6) 1.0013(3) 0.5221(2) 0.0281(13) Uani 1 1 d . . . . .
H10A H 1.1300 1.0374 0.5151 0.042 Uiso 1 1 calc R U . . .
H10B H 1.1119 0.9574 0.5240 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2987(6) 0.6769(3) 0.6983(2) 0.0300(13) Uani 1 1 d . . . . .
H11A H 0.3852 0.6976 0.6881 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1943(7) 0.6539(3) 0.6609(2) 0.0393(15) Uani 1 1 d . . . . .
H12A H 0.2090 0.6586 0.6254 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0689(7) 0.6241(3) 0.6757(2) 0.0383(15) Uani 1 1 d . . . . .
H13A H -0.0033 0.6079 0.6502 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0473(6) 0.6176(3) 0.7274(2) 0.0249(12) Uani 1 1 d . . . . .
C15 C 0.1574(6) 0.6414(3) 0.7624(2) 0.0226(12) Uani 1 1 d . . . . .
H15A H 0.1451 0.6368 0.7981 0.027 Uiso 1 1 calc R U . . .
C16 C -0.0911(6) 0.5866(3) 0.7436(2) 0.0309(13) Uani 1 1 d . . . . .
H16A H -0.1752 0.6103 0.7250 0.037 Uiso 1 1 calc R U . . .
H16B H -0.0949 0.5384 0.7324 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0657(5) 0.5380(3) 0.8305(2) 0.0226(12) Uani 1 1 d . . . . .
C18 C -0.1105(6) 0.5437(3) 0.8845(2) 0.0289(13) Uani 1 1 d . . . . .
H18A H -0.2037 0.5188 0.8865 0.035 Uiso 1 1 calc R U . . .
H18B H -0.1288 0.5922 0.8919 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0021(6) 0.5160(3) 0.9260(2) 0.0292(13) Uani 1 1 d . . . . .
H19A H 0.0324 0.4699 0.9159 0.035 Uiso 1 1 calc R U . . .
H19B H 0.0899 0.5456 0.9281 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0564(6) 0.5123(3) 0.9790(2) 0.0300(13) Uani 1 1 d . . . . .
H20A H -0.0908 0.5581 0.9883 0.045 Uiso 1 1 calc R U . . .
H20B H -0.1417 0.4812 0.9771 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3148(6) 0.8383(3) 0.7642(2) 0.0237(12) Uani 1 1 d . . . . .
C22 C 0.1573(5) 0.8204(3) 0.7699(2) 0.0213(12) Uani 1 1 d . . . . .
C23 C 0.0746(6) 0.8037(3) 0.7259(2) 0.0245(12) Uani 1 1 d . . . . .
H23A H 0.1156 0.8081 0.6938 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0691(6) 0.7803(3) 0.7266(2) 0.0252(12) Uani 1 1 d . . . . .
H24A H -0.1247 0.7693 0.6952 0.030 Uiso 1 1 calc R U . . .
C25 C -0.1302(5) 0.7730(3) 0.7728(2) 0.0244(12) Uani 1 1 d . . . . .
C26 C -0.0500(6) 0.7907(3) 0.8200(2) 0.0248(12) Uani 1 1 d . . . . .
C27 C -0.1106(7) 0.7883(3) 0.8684(2) 0.0341(14) Uani 1 1 d . . . . .
H27A H -0.2064 0.7706 0.8703 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0334(7) 0.8110(3) 0.9116(3) 0.0423(16) Uani 1 1 d . . . . .
H28A H -0.0770 0.8096 0.9434 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1094(7) 0.8365(4) 0.9109(2) 0.0425(16) Uani 1 1 d . . . . .
H29A H 0.1618 0.8518 0.9419 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1723(7) 0.8392(3) 0.8651(2) 0.0339(14) Uani 1 1 d . . . . .
H30A H 0.2687 0.8568 0.8644 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0958(6) 0.8162(3) 0.8185(2) 0.0232(12) Uani 1 1 d . . . . .
C32 C -0.2847(6) 0.7457(3) 0.7693(2) 0.0269(13) Uani 1 1 d . . . . .
C33 C 0.3694(6) 0.6991(3) 0.9088(2) 0.0250(12) Uani 1 1 d . . . . .
C34 C 0.3320(6) 0.6899(3) 0.9631(2) 0.0254(12) Uani 1 1 d . . . . .
C35 C 0.1855(6) 0.6825(3) 0.9703(2) 0.0271(13) Uani 1 1 d . . . . .
H35A H 0.1148 0.6845 0.9414 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1394(6) 0.6720(3) 1.0194(2) 0.0274(13) Uani 1 1 d . . . . .
H36A H 0.0376 0.6697 1.0236 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2379(6) 0.6651(3) 1.0618(2) 0.0245(12) Uani 1 1 d . . . . .
C38 C 0.3910(6) 0.6710(3) 1.0562(2) 0.0229(12) Uani 1 1 d . . . . .
C39 C 0.4997(6) 0.6642(3) 1.0981(2) 0.0281(13) Uani 1 1 d . . . . .
H39A H 0.4707 0.6534 1.1313 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6456(6) 0.6729(3) 1.0920(2) 0.0337(14) Uani 1 1 d . . . . .
H40A H 0.7157 0.6688 1.1209 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6921(6) 0.6876(3) 1.0437(2) 0.0365(15) Uani 1 1 d . . . . .
H41A H 0.7933 0.6937 1.0398 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5915(6) 0.6933(3) 1.0016(2) 0.0332(14) Uani 1 1 d . . . . .
H42A H 0.6246 0.7026 0.9688 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4382(6) 0.6854(3) 1.0060(2) 0.0245(12) Uani 1 1 d . . . . .
C44 C 0.1758(6) 0.6497(3) 1.1120(2) 0.0262(13) Uani 1 1 d . . . . .
O11 O -0.0102(9) 0.8046(5) 1.0923(4) 0.033(2) Uani 0.5 1 d . . P A 1
O11' O 0.100(3) 0.8334(7) 1.1044(7) 0.147(8) Uani 0.5 1 d . . P B 2
O12 O 0.5788(12) 0.8597(6) 0.9387(4) 0.063(3) Uiso 0.5 1 d . . P C 1
O12' O -0.2092(13) 0.8730(6) 1.0242(4) 0.070(3) Uiso 0.5 1 d . . P D 2
O13 O 0.429(3) 0.9856(13) 0.9145(9) 0.184(9) Uiso 0.5 1 d . . P E 1
O13' O 0.609(3) 1.0855(17) 0.9494(12) 0.247(13) Uiso 0.5 1 d . . P F 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
O3 Cd1 N1 115.41(15) . .
O3 Cd1 O5 95.84(13) . 1_655
N1 Cd1 O5 91.85(14) . 1_655
O3 Cd1 O9 151.88(14) . 4_675
N1 Cd1 O9 87.95(14) . 4_675
O5 Cd1 O9 98.94(14) 1_655 4_675
O3 Cd1 O10 103.11(14) . 4_675
N1 Cd1 O10 141.47(14) . 4_675
O5 Cd1 O10 84.91(14) 1_655 4_675
O9 Cd1 O10 54.96(13) 4_675 4_675
O3 Cd1 O2 79.99(13) . 2_556
N1 Cd1 O2 86.10(14) . 2_556
O5 Cd1 O2 173.99(13) 1_655 2_556
O9 Cd1 O2 86.64(13) 4_675 2_556
O10 Cd1 O2 100.21(14) 4_675 2_556
O3 Cd1 C44 129.13(16) . 4_675
N1 Cd1 C44 114.58(16) . 4_675
O5 Cd1 C44 91.35(15) 1_655 4_675
O9 Cd1 C44 27.38(15) 4_675 4_675
O10 Cd1 C44 27.61(15) 4_675 4_675
O2 Cd1 C44 94.64(14) 2_556 4_675
O6 Cd2 N3 123.68(16) 1_655 .
O6 Cd2 O7 92.68(16) 1_655 .
N3 Cd2 O7 143.61(15) . .
O6 Cd2 O8 141.33(15) 1_655 .
N3 Cd2 O8 89.54(15) . .
O7 Cd2 O8 56.13(14) . .
O6 Cd2 O4 94.60(13) 1_655 .
N3 Cd2 O4 92.69(14) . .
O7 Cd2 O4 85.22(15) . .
O8 Cd2 O4 103.77(14) . .
O6 Cd2 O1 80.81(13) 1_655 2_646
N3 Cd2 O1 86.26(14) . 2_646
O7 Cd2 O1 99.35(14) . 2_646
O8 Cd2 O1 82.53(13) . 2_646
O4 Cd2 O1 173.62(13) . 2_646
O6 Cd2 C33 117.22(17) 1_655 .
N3 Cd2 C33 117.07(16) . .
O7 Cd2 C33 28.43(15) . .
O8 Cd2 C33 27.84(15) . .
O4 Cd2 C33 97.10(15) . .
O1 Cd2 C33 88.96(15) 2_646 .
C7 O1 Cd2 131.0(3) . 2_656
C17 O2 Cd1 130.5(3) . 2_546
C21 O3 Cd1 115.6(3) . .
C21 O4 Cd2 119.8(3) . .
C32 O5 Cd1 127.6(3) . 1_455
C32 O6 Cd2 111.8(3) . 1_455
C33 O7 Cd2 90.9(3) . .
C33 O8 Cd2 90.7(3) . .
C44 O9 Cd1 92.4(3) . 4_576
C44 O10 Cd1 92.0(3) . 4_576
C5 N1 C1 118.2(5) . .
C5 N1 Cd1 124.6(4) . .
C1 N1 Cd1 117.2(3) . .
C7 N2 C6 122.8(5) . .
C7 N2 H2A 118.6 . .
C6 N2 H2A 118.6 . .
C11 N3 C15 118.3(5) . .
C11 N3 Cd2 124.2(4) . .
C15 N3 Cd2 117.4(3) . .
C17 N4 C16 122.6(5) . .
C17 N4 H4A 118.7 . .
C16 N4 H4A 118.7 . .
N1 C1 C2 123.7(5) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C1 C2 C3 117.1(5) . .
C1 C2 C6 122.7(5) . .
C3 C2 C6 120.2(5) . .
C4 C3 C2 119.8(5) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 119.2(5) . .
C3 C4 H4B 120.4 . .
C5 C4 H4B 120.4 . .
N1 C5 C4 122.0(5) . .
N1 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
N2 C6 C2 115.4(4) . .
N2 C6 H6A 108.4 . .
C2 C6 H6A 108.4 . .
N2 C6 H6B 108.4 . .
C2 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
O1 C7 N2 120.6(5) . .
O1 C7 C8 122.0(5) . .
N2 C7 C8 117.4(5) . .
C7 C8 C9 115.2(4) . .
C7 C8 H8A 108.5 . .
C9 C8 H8A 108.5 . .
C7 C8 H8B 108.5 . .
C9 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C8 C9 C10 111.8(4) . .
C8 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
C8 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C10 C10 C9 113.6(6) 3_776 .
C10 C10 H10A 108.8 3_776 .
C9 C10 H10A 108.8 . .
C10 C10 H10B 108.8 3_776 .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N3 C11 C12 121.6(5) . .
N3 C11 H11A 119.2 . .
C12 C11 H11A 119.2 . .
C13 C12 C11 119.2(6) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 120.4(6) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C15 C14 C13 116.9(5) . .
C15 C14 C16 122.5(5) . .
C13 C14 C16 120.5(5) . .
N3 C15 C14 123.6(5) . .
N3 C15 H15A 118.2 . .
C14 C15 H15A 118.2 . .
N4 C16 C14 116.2(5) . .
N4 C16 H16A 108.2 . .
C14 C16 H16A 108.2 . .
N4 C16 H16B 108.2 . .
C14 C16 H16B 108.2 . .
H16A C16 H16B 107.4 . .
O2 C17 N4 121.7(5) . .
O2 C17 C18 122.3(5) . .
N4 C17 C18 116.0(5) . .
C17 C18 C19 114.4(4) . .
C17 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
C17 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C20 C19 C18 112.8(4) . .
C20 C19 H19A 109.0 . .
C18 C19 H19A 109.0 . .
C20 C19 H19B 109.0 . .
C18 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C20 C20 C19 113.4(6) 3_567 .
C20 C20 H20A 108.9 3_567 .
C19 C20 H20A 108.9 . .
C20 C20 H20B 108.9 3_567 .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
O4 C21 O3 124.0(5) . .
O4 C21 C22 120.5(5) . .
O3 C21 C22 115.5(5) . .
C23 C22 C31 119.9(5) . .
C23 C22 C21 116.2(5) . .
C31 C22 C21 123.8(5) . .
C22 C23 C24 121.8(5) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C25 C24 C23 120.1(5) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 C25 C26 120.7(5) . .
C24 C25 C32 115.8(5) . .
C26 C25 C32 123.5(5) . .
C27 C26 C25 123.1(5) . .
C27 C26 C31 118.4(5) . .
C25 C26 C31 118.4(5) . .
C28 C27 C26 120.6(6) . .
C28 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
C27 C28 C29 121.8(6) . .
C27 C28 H28A 119.1 . .
C29 C28 H28A 119.1 . .
C30 C29 C28 119.3(6) . .
C30 C29 H29A 120.3 . .
C28 C29 H29A 120.3 . .
C29 C30 C31 121.1(6) . .
C29 C30 H30A 119.5 . .
C31 C30 H30A 119.5 . .
C30 C31 C22 122.2(5) . .
C30 C31 C26 118.7(5) . .
C22 C31 C26 119.1(5) . .
O5 C32 O6 123.2(5) . .
O5 C32 C25 120.3(5) . .
O6 C32 C25 116.5(5) . .
O8 C33 O7 121.7(5) . .
O8 C33 C34 118.1(5) . .
O7 C33 C34 120.3(5) . .
O8 C33 Cd2 61.4(3) . .
O7 C33 Cd2 60.7(3) . .
C34 C33 Cd2 173.0(4) . .
C35 C34 C43 119.6(5) . .
C35 C34 C33 116.7(5) . .
C43 C34 C33 123.7(5) . .
C34 C35 C36 121.1(5) . .
C34 C35 H35A 119.4 . .
C36 C35 H35A 119.4 . .
C37 C36 C35 121.4(5) . .
C37 C36 H36A 119.3 . .
C35 C36 H36A 119.3 . .
C36 C37 C38 119.6(5) . .
C36 C37 C44 116.6(5) . .
C38 C37 C44 123.7(5) . .
C39 C38 C37 123.0(5) . .
C39 C38 C43 118.0(5) . .
C37 C38 C43 119.0(5) . .
C40 C39 C38 121.6(5) . .
C40 C39 H39A 119.2 . .
C38 C39 H39A 119.2 . .
C39 C40 C41 120.6(5) . .
C39 C40 H40A 119.7 . .
C41 C40 H40A 119.7 . .
C42 C41 C40 120.0(5) . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C43 121.6(5) . .
C41 C42 H42A 119.2 . .
C43 C42 H42A 119.2 . .
C34 C43 C42 122.8(5) . .
C34 C43 C38 119.1(5) . .
C42 C43 C38 118.0(5) . .
O9 C44 O10 120.6(5) . .
O9 C44 C37 120.1(5) . .
O10 C44 C37 119.3(5) . .
O9 C44 Cd1 60.2(3) . 4_576
O10 C44 Cd1 60.4(3) . 4_576
C37 C44 Cd1 178.2(4) . 4_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.200(4) .
Cd1 N1 2.275(4) .
Cd1 O5 2.354(4) 1_655
Cd1 O9 2.370(4) 4_675
Cd1 O10 2.373(4) 4_675
Cd1 O2 2.405(4) 2_556
Cd1 C44 2.727(6) 4_675
Cd2 O6 2.180(4) 1_655
Cd2 N3 2.259(4) .
Cd2 O7 2.330(4) .
Cd2 O8 2.346(4) .
Cd2 O4 2.387(4) .
Cd2 O1 2.443(4) 2_646
Cd2 C33 2.671(5) .
O1 C7 1.252(6) .
O1 Cd2 2.443(4) 2_656
O2 C17 1.233(6) .
O2 Cd1 2.405(4) 2_546
O3 C21 1.266(6) .
O4 C21 1.245(6) .
O5 C32 1.251(7) .
O5 Cd1 2.354(4) 1_455
O6 C32 1.267(7) .
O6 Cd2 2.180(4) 1_455
O7 C33 1.272(7) .
O8 C33 1.248(7) .
O9 C44 1.255(7) .
O9 Cd1 2.370(4) 4_576
O10 C44 1.265(7) .
O10 Cd1 2.373(4) 4_576
N1 C5 1.332(7) .
N1 C1 1.349(7) .
N2 C7 1.331(7) .
N2 C6 1.459(7) .
N2 H2A 0.8800 .
N3 C11 1.342(7) .
N3 C15 1.345(7) .
N4 C17 1.341(7) .
N4 C16 1.447(7) .
N4 H4A 0.8800 .
C1 C2 1.384(7) .
C1 H1A 0.9500 .
C2 C3 1.390(8) .
C2 C6 1.507(8) .
C3 C4 1.378(8) .
C3 H3A 0.9500 .
C4 C5 1.390(8) .
C4 H4B 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.502(7) .
C8 C9 1.528(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.541(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C10 1.508(11) 3_776
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.380(8) .
C11 H11A 0.9500 .
C12 C13 1.374(9) .
C12 H12A 0.9500 .
C13 C14 1.383(8) .
C13 H13A 0.9500 .
C14 C15 1.381(8) .
C14 C16 1.501(8) .
C15 H15A 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.503(7) .
C18 C19 1.528(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.523(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C20 1.519(11) 3_567
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.507(7) .
C22 C23 1.357(8) .
C22 C31 1.430(7) .
C23 C24 1.398(8) .
C23 H23A 0.9500 .
C24 C25 1.376(8) .
C24 H24A 0.9500 .
C25 C26 1.421(8) .
C25 C32 1.509(7) .
C26 C27 1.420(8) .
C26 C31 1.431(7) .
C27 C28 1.353(9) .
C27 H27A 0.9500 .
C28 C29 1.403(9) .
C28 H28A 0.9500 .
C29 C30 1.371(9) .
C29 H29A 0.9500 .
C30 C31 1.421(8) .
C30 H30A 0.9500 .
C33 C34 1.494(8) .
C34 C35 1.381(8) .
C34 C43 1.420(8) .
C35 C36 1.395(8) .
C35 H35A 0.9500 .
C36 C37 1.369(8) .
C36 H36A 0.9500 .
C37 C38 1.429(7) .
C37 C44 1.502(7) .
C38 C39 1.419(7) .
C38 C43 1.439(7) .
C39 C40 1.371(8) .
C39 H39A 0.9500 .
C40 C41 1.392(8) .
C40 H40A 0.9500 .
C41 C42 1.372(8) .
C41 H41A 0.9500 .
C42 C43 1.428(8) .
C42 H42A 0.9500 .
C44 Cd1 2.727(6) 4_576
