#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:00:08 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181702 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038189.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_7038189
loop_
_publ_author_name
'Jiang, Peng Gang'
'Zhang, Pan'
'Gong, Yun'
'Lin, Jian Hua'
_publ_section_title
;
 Photocurrent-generating properties of bulk and few-layered Cd(ii)
 coordination polymers based on a rigid dicarboxylate ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4603
_journal_page_last               4613
_journal_paper_doi               10.1039/c6dt00271d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C69 H61 Cd3 N7 O16'
_chemical_formula_weight         1581.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j3y9w
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-31 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8325(11)
_cell_length_b                   14.5026(13)
_cell_length_c                   21.1003(19)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.811
_cell_measurement_theta_min      2.415
_cell_volume                     3558.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17846
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.059
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                2719
_reflns_number_total             6281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00271d2.cif
_cod_data_source_block           141228e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038188--7038189.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7038189
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.0000 0.0688(5) Uani 1 2 d S . .
Cd2 Cd 0.57079(8) 0.22745(6) -0.05078(5) 0.0727(4) Uani 1 1 d . . .
N1 N 0.9246(13) -0.1443(9) 0.2477(7) 0.118(5) Uani 1 1 d . . .
N2 N 0.11(2) 0.480(19) 0.019(14) 0.1(3) Uani 0.50 1 d P A 1
N3 N 0.433(10) 0.501(3) -0.091(4) 0.123(17) Uani 0.70(3) 1 d P B 1
N4 N 0.737(3) 0.274(3) -0.199(2) 0.158(13) Uani 0.553(18) 1 d P B 1
N3' N 0.547(14) 0.525(7) -0.103(6) 0.12(4) Uani 0.30(3) 1 d P B 2
N4' N 0.850(6) 0.140(4) -0.124(2) 0.162(16) Uani 0.447(18) 1 d P B 2
O1 O 0.6483(7) 0.1054(6) 0.0175(4) 0.081(2) Uani 1 1 d . . .
O2 O 0.6919(9) 0.2453(6) 0.0518(5) 0.092(3) Uani 1 1 d . . .
O3 O 0.9837(10) -0.5285(8) 0.3960(5) 0.112(4) Uani 1 1 d . . .
O4 O 1.0065(9) -0.6630(7) 0.3551(5) 0.102(3) Uani 1 1 d . . .
O5 O 0.3734(9) 0.0990(7) 0.0100(6) 0.118(4) Uani 1 1 d . . .
O6 O 0.4055(9) 0.2436(7) -0.0130(5) 0.090(3) Uani 1 1 d . . .
O7 O 0.5460(17) 0.3811(9) -0.0770(6) 0.117(4) Uani 1 1 d . . .
O8 O 0.7422(13) 0.2452(13) -0.0930(9) 0.139(5) Uani 1 1 d . . .
C1 C 0.85(4) -0.11(5) 0.19(4) 0.10(6) Uani 0.59(13) 1 d P B 1
C2 C 0.791(8) -0.172(4) 0.152(3) 0.104(18) Uani 0.59(13) 1 d P B 1
H2 H 0.7420 -0.1511 0.1151 0.125 Uiso 0.59(13) 1 calc PR B 1
C3 C 0.804(9) -0.266(3) 0.163(2) 0.10(2) Uani 0.59(13) 1 d P B 1
H3 H 0.7611 -0.3077 0.1349 0.123 Uiso 0.59(13) 1 calc PR B 1
C4 C 0.878(8) -0.299(8) 0.217(6) 0.10(2) Uani 0.59(13) 1 d P B 1
C1' C 0.88(6) -0.11(8) 0.19(5) 0.10(9) Uani 0.41(13) 1 d P B 2
C2' C 0.857(11) -0.172(6) 0.138(5) 0.11(3) Uani 0.41(13) 1 d P B 2
H2' H 0.8245 -0.1514 0.0971 0.131 Uiso 0.41(13) 1 calc PR B 2
C3' C 0.882(12) -0.265(4) 0.147(4) 0.11(3) Uani 0.41(13) 1 d P B 2
H3' H 0.8672 -0.3054 0.1118 0.131 Uiso 0.41(13) 1 calc PR B 2
C4' C 0.928(11) -0.298(11) 0.207(8) 0.10(3) Uani 0.41(13) 1 d P B 2
C5 C 0.9434(16) -0.2370(11) 0.2584(9) 0.114(6) Uani 1 1 d . B .
H5 H 0.9983 -0.2578 0.2928 0.137 Uiso 1 1 calc R C 1
C6 C 0.6995(12) 0.1593(10) 0.0601(7) 0.080(4) Uani 1 1 d . . .
C7 C 0.7703(11) 0.1235(9) 0.1193(7) 0.082(4) Uani 1 1 d . B .
C8 C 0.7843(12) 0.0283(9) 0.1276(7) 0.089(4) Uani 1 1 d . . .
H8 H 0.7503 -0.0115 0.0950 0.107 Uiso 1 1 calc R B .
C9 C 0.8504(14) -0.0085(9) 0.1858(8) 0.094(5) Uani 1 1 d . B .
C10 C 0.8944(14) 0.0512(10) 0.2317(8) 0.103(5) Uani 1 1 d . . .
H10 H 0.9391 0.0279 0.2692 0.123 Uiso 1 1 calc R B .
C11 C 0.8779(13) 0.1480(10) 0.2272(7) 0.093(5) Uani 1 1 d . B .
H11 H 0.9084 0.1868 0.2611 0.112 Uiso 1 1 calc R . .
C12 C 0.8168(13) 0.1816(10) 0.1723(7) 0.091(4) Uani 1 1 d . . .
H12 H 0.8043 0.2448 0.1686 0.110 Uiso 1 1 calc R B .
C13 C 0.9874(14) -0.5790(12) 0.3514(8) 0.095(5) Uani 1 1 d . . .
C14 C 0.9663(14) -0.5337(10) 0.2865(7) 0.094(4) Uani 1 1 d . . .
C15 C 0.9456(14) -0.4402(10) 0.2776(7) 0.098(5) Uani 1 1 d . B .
H15 H 0.9425 -0.4038 0.3136 0.118 Uiso 1 1 calc R . .
C16 C 0.9300(17) -0.4007(11) 0.2206(8) 0.115(6) Uani 1 1 d . . .
C17 C 0.9356(19) -0.4479(13) 0.1683(9) 0.139(7) Uani 1 1 d . B .
H17 H 0.9344 -0.4180 0.1292 0.167 Uiso 1 1 calc R . .
C18 C 0.9438(19) -0.5464(13) 0.1725(9) 0.134(7) Uani 1 1 d . . .
H18 H 0.9292 -0.5836 0.1360 0.161 Uiso 1 1 calc R B .
C19 C 0.9749(17) -0.5835(12) 0.2343(8) 0.122(6) Uani 1 1 d . B .
H19 H 1.0020 -0.6437 0.2393 0.146 Uiso 1 1 calc R . .
C20 C 0.0375(17) 0.4105(14) 0.0128(10) 0.110(6) Uani 1 1 d . . .
C21 C 0.11(3) 0.48(2) 0.019(17) 0.1(4) Uani 0.50 1 d P A 2
H21 H 0.1889 0.4686 0.0337 0.138 Uiso 0.50 1 calc PR A 2
C22 C 0.0758(14) 0.5732(12) 0.0057(8) 0.111(6) Uani 1 1 d . . .
H22 H 0.1291 0.6209 0.0094 0.133 Uiso 1 1 calc R A 1
C23 C 0.3512(14) 0.1834(11) 0.0059(8) 0.091(5) Uani 1 1 d . . .
C24 C 0.2371(15) 0.2057(11) 0.0221(9) 0.105(5) Uani 1 1 d . A .
C25 C 0.1925(13) 0.2941(10) 0.0115(8) 0.097(5) Uani 1 1 d . . .
H25 H 0.2364 0.3389 -0.0041 0.117 Uiso 1 1 calc R A .
C26 C 0.0832(16) 0.3182(13) 0.0236(9) 0.113(6) Uani 1 1 d . A .
C27 C 0.0159(17) 0.2484(14) 0.0457(10) 0.125(7) Uani 1 1 d . . .
H27 H -0.0577 0.2629 0.0523 0.150 Uiso 1 1 calc R A .
C28 C 0.0549(17) 0.1622(15) 0.0574(11) 0.140(7) Uani 1 1 d . A .
H28 H 0.0100 0.1175 0.0725 0.168 Uiso 1 1 calc R . .
C29 C 0.1724(16) 0.1398(13) 0.0455(10) 0.126(6) Uani 1 1 d . . .
H29 H 0.2020 0.0808 0.0541 0.151 Uiso 1 1 calc R A .
C30 C 0.447(3) 0.411(2) -0.0838(12) 0.112(10) Uani 0.70(3) 1 d P B 1
H30 H 0.3852 0.3713 -0.0837 0.134 Uiso 0.70(3) 1 calc PR B 1
C31 C 0.529(9) 0.566(4) -0.090(3) 0.125(18) Uani 0.70(3) 1 d P B 1
H31A H 0.5744 0.5670 -0.0470 0.188 Uiso 0.70(3) 1 calc PR B 1
H31B H 0.4984 0.6265 -0.1007 0.188 Uiso 0.70(3) 1 calc PR B 1
H31C H 0.5753 0.5470 -0.1199 0.188 Uiso 0.70(3) 1 calc PR B 1
C32 C 0.320(4) 0.545(2) -0.0970(16) 0.148(14) Uani 0.70(3) 1 d P B 1
H32A H 0.2704 0.5223 -0.1351 0.222 Uiso 0.70(3) 1 calc PR B 1
H32B H 0.3282 0.6102 -0.0999 0.222 Uiso 0.70(3) 1 calc PR B 1
H32C H 0.2877 0.5297 -0.0598 0.222 Uiso 0.70(3) 1 calc PR B 1
C33 C 0.749(4) 0.219(5) -0.149(3) 0.142(15) Uani 0.553(18) 1 d P B 1
H33 H 0.7640 0.1574 -0.1547 0.171 Uiso 0.553(18) 1 calc PR B 1
C34 C 0.745(4) 0.242(3) -0.265(3) 0.19(2) Uani 0.553(18) 1 d P B 1
H34D H 0.7896 0.1867 -0.2619 0.278 Uiso 0.553(18) 1 calc PR B 1
H34E H 0.7820 0.2891 -0.2860 0.278 Uiso 0.553(18) 1 calc PR B 1
H34F H 0.6695 0.2310 -0.2888 0.278 Uiso 0.553(18) 1 calc PR B 1
C35 C 0.714(3) 0.374(3) -0.200(2) 0.180(18) Uani 0.553(18) 1 d P B 1
H35A H 0.6402 0.3849 -0.1880 0.271 Uiso 0.553(18) 1 calc PR B 1
H35B H 0.7140 0.3979 -0.2420 0.271 Uiso 0.553(18) 1 calc PR B 1
H35C H 0.7725 0.4043 -0.1691 0.271 Uiso 0.553(18) 1 calc PR B 1
C30' C 0.600(7) 0.444(6) -0.096(3) 0.12(3) Uani 0.30(3) 1 d P B 2
H30' H 0.6730 0.4350 -0.1060 0.144 Uiso 0.30(3) 1 calc PR B 2
C31' C 0.43(3) 0.541(12) -0.091(10) 0.13(5) Uani 0.30(3) 1 d P B 2
H31D H 0.3750 0.5175 -0.1260 0.188 Uiso 0.30(3) 1 calc PR B 2
H31E H 0.4186 0.6064 -0.0866 0.188 Uiso 0.30(3) 1 calc PR B 2
H31F H 0.4211 0.5109 -0.0515 0.188 Uiso 0.30(3) 1 calc PR B 2
C32' C 0.601(7) 0.603(5) -0.130(4) 0.13(3) Uani 0.30(3) 1 d P B 2
H32D H 0.6204 0.6498 -0.0973 0.200 Uiso 0.30(3) 1 calc PR B 2
H32E H 0.5493 0.6278 -0.1660 0.200 Uiso 0.30(3) 1 calc PR B 2
H32F H 0.6702 0.5823 -0.1433 0.200 Uiso 0.30(3) 1 calc PR B 2
C33' C 0.751(6) 0.165(4) -0.110(3) 0.123(16) Uani 0.447(18) 1 d P B 2
H33' H 0.6903 0.1232 -0.1119 0.148 Uiso 0.447(18) 1 calc PR B 2
C34' C 0.862(5) 0.044(5) -0.145(3) 0.19(2) Uani 0.447(18) 1 d P B 2
H34A H 0.7932 0.0103 -0.1430 0.289 Uiso 0.447(18) 1 calc PR B 2
H34B H 0.9263 0.0156 -0.1178 0.289 Uiso 0.447(18) 1 calc PR B 2
H34C H 0.8748 0.0441 -0.1890 0.289 Uiso 0.447(18) 1 calc PR B 2
C35' C 0.947(5) 0.203(4) -0.121(3) 0.18(2) Uani 0.447(18) 1 d P B 2
H35D H 0.9194 0.2657 -0.1233 0.271 Uiso 0.447(18) 1 calc PR B 2
H35E H 0.9860 0.1916 -0.1562 0.271 Uiso 0.447(18) 1 calc PR B 2
H35F H 0.9998 0.1946 -0.0809 0.271 Uiso 0.447(18) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Cd1 O5 180.0(7) 3_655 .
O5 Cd1 O3 87.8(4) 3_655 4
O5 Cd1 O3 92.2(4) . 4
O5 Cd1 O3 92.2(4) 3_655 2_655
O5 Cd1 O3 87.8(4) . 2_655
O3 Cd1 O3 180.0(9) 4 2_655
O5 Cd1 O1 93.8(4) 3_655 3_655
O5 Cd1 O1 86.2(4) . 3_655
O3 Cd1 O1 92.3(4) 4 3_655
O3 Cd1 O1 87.7(4) 2_655 3_655
O5 Cd1 O1 86.2(4) 3_655 .
O5 Cd1 O1 93.8(4) . .
O3 Cd1 O1 87.7(4) 4 .
O3 Cd1 O1 92.3(4) 2_655 .
O1 Cd1 O1 180.0(4) 3_655 .
O4 Cd2 O6 100.7(4) 4 .
O4 Cd2 O7 100.7(4) 4 .
O6 Cd2 O7 84.5(6) . .
O4 Cd2 O1 105.3(3) 4 .
O6 Cd2 O1 97.3(3) . .
O7 Cd2 O1 153.1(4) . .
O4 Cd2 O8 83.4(5) 4 .
O6 Cd2 O8 167.7(5) . .
O7 Cd2 O8 83.4(7) . .
O1 Cd2 O8 92.8(5) . .
O4 Cd2 O2 156.6(4) 4 .
O6 Cd2 O2 94.7(4) . .
O7 Cd2 O2 98.2(4) . .
O1 Cd2 O2 54.9(3) . .
O8 Cd2 O2 85.2(5) . .
O4 Cd2 C6 131.7(4) 4 .
O6 Cd2 C6 96.7(4) . .
O7 Cd2 C6 125.6(5) . .
O1 Cd2 C6 27.4(3) . .
O8 Cd2 C6 88.9(6) . .
O2 Cd2 C6 27.5(3) . .
C1 N1 C1' 15(10) . .
C1 N1 C5 122(10) . .
C1' N1 C5 122(10) . .
C20 N2 C22 123(10) . .
C30 N3 C31 124(9) . .
C30 N3 C32 122(7) . .
C31 N3 C32 114(5) . .
C33 N4 C35 127(5) . .
C33 N4 C34 123(5) . .
C35 N4 C34 110(4) . .
C30' N3' C31' 125(10) . .
C30' N3' C32' 119(10) . .
C31' N3' C32' 116(10) . .
C33' N4' C35' 123(5) . .
C33' N4' C34' 118(6) . .
C35' N4' C34' 119(6) . .
C6 O1 Cd1 141.1(9) . .
C6 O1 Cd2 93.0(8) . .
Cd1 O1 Cd2 101.6(3) . .
C6 O2 Cd2 92.0(8) . .
C13 O3 Cd1 152.4(11) . 2_645
C13 O4 Cd2 120.2(10) . 4_656
C23 O5 Cd1 143.2(11) . .
C23 O6 Cd2 126.6(9) . .
C30' O7 C30 104(4) . .
C30' O7 Cd2 138(4) . .
C30 O7 Cd2 116.2(19) . .
C33' O8 C33 55(3) . .
C33' O8 Cd2 97(3) . .
C33 O8 Cd2 122(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 121(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120(8) . .
C3 C4 C16 123(8) . .
C5 C4 C16 114(7) . .
N1 C1' C2' 117(10) . .
C1' C2' C3' 122(10) . .
C1' C2' H2' 118.9 . .
C3' C2' H2' 118.9 . .
C4' C3' C2' 120(9) . .
C4' C3' H3' 120.1 . .
C2' C3' H3' 120.1 . .
C3' C4' C5 119(10) . .
C3' C4' C16 120(10) . .
C5 C4' C16 119(10) . .
N1 C5 C4' 120(7) . .
N1 C5 C4 118(5) . .
C4' C5 C4 27(6) . .
N1 C5 H5 120.9 . .
C4' C5 H5 112.1 . .
C4 C5 H5 120.9 . .
O1 C6 O2 120.2(13) . .
O1 C6 C7 120.8(12) . .
O2 C6 C7 119.0(13) . .
O1 C6 Cd2 59.6(7) . .
O2 C6 Cd2 60.6(7) . .
C7 C6 Cd2 179.0(11) . .
C8 C7 C12 117.8(12) . .
C8 C7 C6 119.5(12) . .
C12 C7 C6 122.4(12) . .
C7 C8 C9 120.6(13) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 117.4(13) . .
C1 C9 C1' 14(10) . .
C9 C10 C11 124.4(14) . .
C9 C10 H10 117.8 . .
C11 C10 H10 117.8 . .
C12 C11 C10 117.7(14) . .
C12 C11 H11 121.2 . .
C10 C11 H11 121.2 . .
C11 C12 C7 122.1(13) . .
C11 C12 H12 118.9 . .
C7 C12 H12 118.9 . .
O3 C13 O4 125.7(15) . .
O3 C13 C14 115.2(15) . .
O4 C13 C14 119.1(16) . .
C19 C14 C15 117.2(14) . .
C19 C14 C13 119.4(15) . .
C15 C14 C13 123.2(14) . .
C16 C15 C14 122.8(15) . .
C16 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C17 C16 C15 121.5(17) . .
C17 C16 C4' 111(7) . .
C15 C16 C4' 126(7) . .
C17 C16 C4 121(5) . .
C15 C16 C4 116(5) . .
C4' C16 C4 24(5) . .
C16 C17 C18 118.9(18) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 116.4(16) . .
C19 C18 H18 121.8 . .
C17 C18 H18 121.8 . .
C14 C19 C18 121.0(17) . .
C14 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
N2 C20 C21 0(10) . .
N2 C20 C22 120(10) . 3_565
C21 C20 C22 120(10) . 3_565
N2 C20 C26 118(10) . .
C21 C20 C26 118(10) . .
C22 C20 C26 122(2) 3_565 .
C20 C21 C22 123(10) . .
C20 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C20 C22 C21 118(10) 3_565 .
C20 C22 N2 118(10) 3_565 .
C21 C22 N2 0(10) . .
C20 C22 H22 121.2 3_565 .
C21 C22 H22 121.0 . .
N2 C22 H22 121.2 . .
O6 C23 O5 128.2(15) . .
O6 C23 C24 119.0(13) . .
O5 C23 C24 112.6(16) . .
C29 C24 C25 118.7(15) . .
C29 C24 C23 121.5(15) . .
C25 C24 C23 119.8(15) . .
C24 C25 C26 122.3(16) . .
C24 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C25 C26 C27 118.2(15) . .
C25 C26 C20 122.1(18) . .
C27 C26 C20 119.8(17) . .
C28 C27 C26 122.1(17) . .
C28 C27 H27 119.0 . .
C26 C27 H27 119.0 . .
C27 C28 C29 118.1(18) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C24 C29 C28 120.5(16) . .
C24 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
O7 C30 N3 117(5) . .
O7 C30 H30 121.5 . .
N3 C30 H30 121.5 . .
O8 C33 N4 124(6) . .
O8 C33 H33 118.0 . .
N4 C33 H33 118.0 . .
O7 C30' N3' 115(10) . .
O7 C30' H30' 122.6 . .
N3' C30' H30' 122.6 . .
N3' C31' H31D 109.5 . .
N3' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
N3' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
N3' C32' H32D 109.5 . .
N3' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
N3' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
O8 C33' N4' 117(5) . .
O8 C33' H33' 121.5 . .
N4' C33' H33' 121.5 . .
N4' C34' H34A 109.5 . .
N4' C34' H34B 109.5 . .
H34A C34' H34B 109.5 . .
N4' C34' H34C 109.5 . .
H34A C34' H34C 109.5 . .
H34B C34' H34C 109.5 . .
N4' C35' H35D 109.5 . .
N4' C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
N4' C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.114(9) 3_655
Cd1 O5 2.114(9) .
Cd1 O3 2.206(12) 4
Cd1 O3 2.206(12) 2_655
Cd1 O1 2.304(9) 3_655
Cd1 O1 2.304(9) .
Cd2 O4 2.200(10) 4
Cd2 O6 2.257(10) .
Cd2 O7 2.301(13) .
Cd2 O1 2.358(8) .
Cd2 O8 2.375(17) .
Cd2 O2 2.379(9) .
Cd2 C6 2.730(14) .
N1 C1 1.4(7) .
N1 C1' 1.4(11) .
N1 C5 1.375(18) .
N2 C20 1.3(3) .
N2 C22 1.4(3) .
N3 C30 1.33(5) .
N3 C31 1.47(15) .
N3 C32 1.47(10) .
N4 C33 1.31(6) .
N4 C35 1.47(5) .
N4 C34 1.49(5) .
N3' C30' 1.33(12) .
N3' C31' 1.5(4) .
N3' C32' 1.47(18) .
N4' C33' 1.32(7) .
N4' C35' 1.47(7) .
N4' C34' 1.47(7) .
O1 C6 1.259(15) .
O2 C6 1.261(14) .
O3 C13 1.199(17) .
O3 Cd1 2.206(12) 2_645
O4 C13 1.239(17) .
O4 Cd2 2.200(10) 4_656
O5 C23 1.252(16) .
O6 C23 1.195(17) .
O7 C30' 1.22(9) .
O7 C30 1.23(3) .
O8 C33' 1.23(6) .
O8 C33 1.25(6) .
C1 C2 1.4(8) .
C1 C9 1.5(8) .
C2 C3 1.38(6) .
C2 H2 0.9300 .
C3 C4 1.38(11) .
C3 H3 0.9300 .
C4 C5 1.39(11) .
C4 C16 1.60(11) .
C1' C2' 1.4(12) .
C1' C9 1.5(11) .
C2' C3' 1.38(9) .
C2' H2' 0.9300 .
C3' C4' 1.38(18) .
C3' H3' 0.9300 .
C4' C5 1.38(17) .
C4' C16 1.52(16) .
C5 H5 0.9300 .
C6 C7 1.464(17) .
C7 C8 1.397(17) .
C7 C12 1.428(18) .
C8 C9 1.433(18) .
C8 H8 0.9300 .
C9 C10 1.331(19) .
C10 C11 1.419(19) .
C10 H10 0.9300 .
C11 C12 1.337(18) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.498(19) .
C14 C19 1.34(2) .
C14 C15 1.385(19) .
C15 C16 1.316(19) .
C15 H15 0.9300 .
C16 C17 1.31(2) .
C17 C18 1.43(2) .
C17 H17 0.9300 .
C18 C19 1.40(2) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.3(4) .
C20 C22 1.35(2) 3_565
C20 C26 1.45(2) .
C21 C22 1.4(3) .
C21 H21 0.9300 .
C22 C20 1.35(2) 3_565
C22 H22 0.9300 .
C23 C24 1.49(2) .
C24 C29 1.37(2) .
C24 C25 1.389(19) .
C25 C26 1.41(2) .
C25 H25 0.9300 .
C26 C27 1.42(3) .
C27 C28 1.34(2) .
C27 H27 0.9300 .
C28 C29 1.49(2) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33 0.9300 .
C34 H34D 0.9600 .
C34 H34E 0.9600 .
C34 H34F 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C30' H30' 0.9300 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
C32' H32D 0.9600 .
C32' H32E 0.9600 .
C32' H32F 0.9600 .
C33' H33' 0.9300 .
C34' H34A 0.9600 .
C34' H34B 0.9600 .
C34' H34C 0.9600 .
C35' H35D 0.9600 .
C35' H35E 0.9600 .
C35' H35F 0.9600 .
