#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501247.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_4501247
loop_
_publ_author_name
'Xu, Chunying'
'Li, Linke'
'Wang, Yinping'
'Guo, Qianqian'
'Wang, Xianjuan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Three-Dimensional Cd(II) Coordination Polymers Based on Semirigid
 Bis(Methylbenzimidazole) and Aromatic Polycarboxylates: Syntheses,
 Topological Structures and Photoluminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4667
_journal_paper_doi               10.1021/cg200961a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C76 H55 Cd4 N8 O18'
_chemical_formula_weight         1817.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.967(3)
_cell_length_b                   15.100(3)
_cell_length_c                   17.078(3)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1599
_cell_measurement_theta_min      2.0263
_cell_volume                     3472.8(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+10.6577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                5779
_reflns_number_total             6118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200961a_si_002.cif
_cod_data_source_block           6
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3472.8(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4501247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6762(6) 0.2352(5) 0.3937(4) 0.064(2) Uani 1 1 d .
H1A H 0.7088 0.1800 0.3898 0.096 Uiso 1 1 calc R
H1B H 0.6188 0.2246 0.4132 0.096 Uiso 1 1 calc R
H1C H 0.7211 0.2738 0.4306 0.096 Uiso 1 1 calc R
C2 C 0.6454(4) 0.2769(4) 0.3130(4) 0.0386(14) Uani 1 1 d .
C3 C 0.6376(4) 0.3650(4) 0.2103(3) 0.0367(14) Uani 1 1 d .
C4 C 0.6549(5) 0.4288(5) 0.1578(4) 0.0550(18) Uani 1 1 d .
H4 H 0.7048 0.4708 0.1744 0.066 Uiso 1 1 calc R
C5 C 0.5943(6) 0.4272(5) 0.0793(4) 0.069(2) Uani 1 1 d .
H5 H 0.6034 0.4695 0.0423 0.083 Uiso 1 1 calc R
C6 C 0.5198(6) 0.3636(6) 0.0540(5) 0.074(2) Uani 1 1 d .
H6 H 0.4807 0.3647 0.0007 0.089 Uiso 1 1 calc R
C7 C 0.5028(5) 0.3003(5) 0.1053(4) 0.0584(19) Uani 1 1 d .
H7 H 0.4526 0.2586 0.0884 0.070 Uiso 1 1 calc R
C8 C 0.5643(4) 0.3007(4) 0.1846(4) 0.0398(14) Uani 1 1 d .
C9 C 0.5209(4) 0.1605(4) 0.2508(4) 0.0467(16) Uani 1 1 d .
H9A H 0.4636 0.1571 0.2041 0.056 Uiso 1 1 calc R
H9B H 0.4979 0.1552 0.2995 0.056 Uiso 1 1 calc R
C10 C 0.5915(4) 0.0856(4) 0.2477(4) 0.0357(14) Uani 1 1 d .
C11 C 0.6427(5) 0.0848(4) 0.1893(4) 0.0495(17) Uani 1 1 d .
H11 H 0.6309 0.1289 0.1499 0.059 Uiso 1 1 calc R
C12 C 0.7108(5) 0.0201(4) 0.1883(4) 0.0449(15) Uani 1 1 d .
H12 H 0.7453 0.0215 0.1486 0.054 Uiso 1 1 calc R
C13 C 0.7295(5) -0.0471(4) 0.2448(4) 0.0402(14) Uani 1 1 d .
C14 C 0.6779(7) -0.0466(5) 0.3024(5) 0.072(3) Uani 1 1 d .
H14 H 0.6897 -0.0906 0.3418 0.086 Uiso 1 1 calc R
C15 C 0.6086(6) 0.0182(5) 0.3029(5) 0.063(2) Uani 1 1 d .
H15 H 0.5728 0.0159 0.3416 0.076 Uiso 1 1 calc R
C16 C 0.8047(6) -0.1168(4) 0.2386(4) 0.0545(19) Uani 1 1 d .
H16A H 0.7712 -0.1635 0.2026 0.065 Uiso 1 1 calc R
H16B H 0.8534 -0.0904 0.2144 0.065 Uiso 1 1 calc R
C17 C 0.7437(5) -0.2847(4) 0.3085(4) 0.0497(16) Uani 1 1 d .
H17A H 0.7504 -0.3035 0.2566 0.074 Uiso 1 1 calc R
H17B H 0.6844 -0.2500 0.3012 0.074 Uiso 1 1 calc R
H17C H 0.7398 -0.3357 0.3411 0.074 Uiso 1 1 calc R
C18 C 0.8311(5) -0.2304(4) 0.3499(4) 0.0383(14) Uani 1 1 d .
C19 C 0.9651(5) -0.1801(4) 0.4344(4) 0.0420(15) Uani 1 1 d .
C20 C 1.0494(5) -0.1660(5) 0.4974(5) 0.0558(18) Uani 1 1 d .
H20 H 1.0678 -0.2052 0.5408 0.067 Uiso 1 1 calc R
C21 C 1.1053(6) -0.0910(5) 0.4934(6) 0.075(3) Uani 1 1 d .
H21 H 1.1608 -0.0786 0.5360 0.090 Uiso 1 1 calc R
C22 C 1.0802(7) -0.0341(5) 0.4271(7) 0.086(3) Uani 1 1 d .
H22 H 1.1207 0.0144 0.4257 0.104 Uiso 1 1 calc R
C23 C 0.9979(6) -0.0471(5) 0.3638(6) 0.070(2) Uani 1 1 d .
H23 H 0.9809 -0.0086 0.3198 0.084 Uiso 1 1 calc R
C24 C 0.9407(5) -0.1217(4) 0.3692(4) 0.0459(16) Uani 1 1 d .
C25 C 0.9972(4) 0.6194(3) 0.3123(3) 0.0234(11) Uani 1 1 d .
C26 C 1.0890(4) 0.6365(3) 0.3671(3) 0.0264(11) Uani 1 1 d .
C27 C 1.1457(4) 0.7057(4) 0.3515(3) 0.0333(13) Uani 1 1 d .
H27 H 1.2058 0.7191 0.3886 0.040 Uiso 1 1 calc R
C28 C 1.1141(4) 0.7558(4) 0.2810(3) 0.0361(13) Uani 1 1 d .
H28 H 1.1532 0.8022 0.2713 0.043 Uiso 1 1 calc R
C29 C 1.0249(4) 0.7367(3) 0.2253(3) 0.0259(11) Uani 1 1 d .
C30 C 0.9670(4) 0.6680(3) 0.2413(3) 0.0258(11) Uani 1 1 d .
H30 H 0.9072 0.6544 0.2039 0.031 Uiso 1 1 calc R
C31 C 0.9255(4) 0.5534(3) 0.3307(3) 0.0272(12) Uani 1 1 d .
C32 C 1.1270(4) 0.5801(4) 0.4416(3) 0.0279(12) Uani 1 1 d .
C33 C 0.9873(4) 0.7895(3) 0.1490(3) 0.0293(12) Uani 1 1 d .
C34 C 0.5375(4) 0.4557(4) 0.4456(4) 0.0397(14) Uani 1 1 d .
H34 H 0.5640 0.4257 0.4086 0.048 Uiso 1 1 calc R
C35 C 0.5813(4) 0.5356(4) 0.4773(3) 0.0340(13) Uani 1 1 d .
C36 C 0.5429(4) 0.5812(4) 0.5339(4) 0.0407(14) Uani 1 1 d .
C37 C 0.6702(4) 0.5659(4) 0.4487(3) 0.0320(13) Uani 1 1 d .
C38 C 0.5781(8) 0.6703(8) 0.5812(8) 0.041(3) Uani 0.50 1 d P
Cd1 Cd 0.81013(3) 0.42757(2) 0.36976(2) 0.02521(12) Uani 1 1 d .
Cd2 Cd 0.88956(3) 0.63210(3) 0.50196(2) 0.03129(13) Uani 1 1 d .
N1 N 0.6879(3) 0.3484(3) 0.2914(3) 0.0335(11) Uani 1 1 d .
N2 N 0.5707(3) 0.2468(3) 0.2510(3) 0.0393(12) Uani 1 1 d .
N3 N 0.8559(4) -0.1557(3) 0.3161(3) 0.0448(13) Uani 1 1 d .
N4 N 0.8949(4) -0.2482(3) 0.4208(3) 0.0357(11) Uani 1 1 d .
O1 O 0.9228(3) 0.5444(2) 0.4044(2) 0.0273(8) Uani 1 1 d .
O2 O 0.8699(3) 0.5102(3) 0.2752(2) 0.0408(10) Uani 1 1 d .
O3 O 1.1255(3) 0.4982(2) 0.4328(2) 0.0345(9) Uani 1 1 d .
O4 O 1.1597(4) 0.6225(3) 0.5061(2) 0.0489(12) Uani 1 1 d .
O5 O 0.8987(3) 0.7791(3) 0.1096(2) 0.0383(10) Uani 1 1 d .
O6 O 1.0438(3) 0.8413(3) 0.1239(2) 0.0396(10) Uani 1 1 d .
O7 O 0.6895(3) 0.5247(3) 0.3917(3) 0.0434(10) Uani 1 1 d .
O8 O 0.7194(3) 0.6315(3) 0.4839(3) 0.0423(10) Uani 1 1 d .
O9 O 0.5321(8) 0.7038(8) 0.6260(7) 0.083(4) Uani 0.50 1 d P
O10 O 0.6576(6) 0.7136(6) 0.5747(5) 0.050(2) Uani 0.50 1 d P
C39 C 0.6993(12) 0.7900(12) 0.5792(10) 0.078(5) Uani 0.50 1 d PU
H39A H 0.6574 0.8336 0.5944 0.117 Uiso 0.50 1 calc PR
H39B H 0.7094 0.8052 0.5274 0.117 Uiso 0.50 1 calc PR
H39C H 0.7621 0.7883 0.6193 0.117 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 111.3(5) . .
N1 C2 C1 124.5(5) . .
N2 C2 C1 124.2(6) . .
C4 C3 C8 121.4(6) . .
C4 C3 N1 129.8(5) . .
C8 C3 N1 108.6(5) . .
C5 C4 C3 116.8(7) . .
C5 C4 H4 121.6 . .
C3 C4 H4 121.6 . .
C4 C5 C6 121.7(7) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 121.8(7) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C8 117.0(7) . .
C6 C7 H7 121.5 . .
C8 C7 H7 121.5 . .
N2 C8 C3 105.7(5) . .
N2 C8 C7 133.0(6) . .
C3 C8 C7 121.3(6) . .
N2 C9 C10 110.4(5) . .
N2 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
N2 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C15 C10 C11 117.7(6) . .
C15 C10 C9 122.1(6) . .
C11 C10 C9 120.2(6) . .
C10 C11 C12 121.0(6) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C13 121.4(6) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 117.5(6) . .
C14 C13 C16 124.4(6) . .
C12 C13 C16 118.1(5) . .
C13 C14 C15 121.0(7) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C10 C15 C14 121.4(6) . .
C10 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N3 C16 C13 113.7(5) . .
N3 C16 H16A 108.8 . .
C13 C16 H16A 108.8 . .
N3 C16 H16B 108.8 . .
C13 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 N3 111.8(6) . .
N4 C18 C17 126.2(5) . .
N3 C18 C17 121.9(6) . .
C20 C19 C24 120.1(6) . .
C20 C19 N4 131.1(6) . .
C24 C19 N4 108.8(6) . .
C19 C20 C21 117.5(7) . .
C19 C20 H20 121.2 . .
C21 C20 H20 121.2 . .
C22 C21 C20 121.3(8) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C23 C22 C21 122.2(7) . .
C23 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C22 C23 C24 116.0(7) . .
C22 C23 H23 122.0 . .
C24 C23 H23 122.0 . .
C19 C24 N3 105.9(5) . .
C19 C24 C23 122.8(7) . .
N3 C24 C23 131.3(7) . .
C30 C25 C26 120.1(5) . .
C30 C25 C31 118.0(4) . .
C26 C25 C31 121.8(4) . .
C27 C26 C25 118.9(5) . .
C27 C26 C32 120.0(5) . .
C25 C26 C32 121.1(5) . .
C26 C27 C28 120.9(5) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 120.2(5) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.1(5) . .
C28 C29 C33 122.1(5) . .
C30 C29 C33 118.8(5) . .
C29 C30 C25 120.8(5) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
O2 C31 O1 121.4(5) . .
O2 C31 C25 120.4(5) . .
O1 C31 C25 118.2(5) . .
O2 C31 Cd1 61.5(3) . .
O1 C31 Cd1 60.2(3) . .
C25 C31 Cd1 175.4(4) . .
O4 C32 O3 127.3(5) . .
O4 C32 C26 114.8(5) . .
O3 C32 C26 117.9(5) . .
O5 C33 O6 120.9(5) . .
O5 C33 C29 117.9(5) . .
O6 C33 C29 121.1(5) . .
O5 C33 Cd2 52.5(3) . 4_575
O6 C33 Cd2 68.4(3) . 4_575
C29 C33 Cd2 170.1(4) . 4_575
C36 C34 C35 123.6(6) 3_666 .
C36 C34 H34 118.2 3_666 .
C35 C34 H34 118.2 . .
C34 C35 C36 118.9(5) . .
C34 C35 C37 116.5(5) . .
C36 C35 C37 124.5(5) . .
C34 C36 C35 117.5(6) 3_666 .
C34 C36 C38 112.2(6) 3_666 .
C35 C36 C38 130.3(6) . .
O7 C37 O8 124.2(5) . .
O7 C37 C35 117.8(5) . .
O8 C37 C35 118.1(5) . .
O9 C38 O10 116.0(12) . .
O9 C38 C36 121.7(10) . .
O10 C38 C36 122.3(10) . .
O4 Cd1 N1 108.58(17) 3_766 .
O4 Cd1 O7 91.37(16) 3_766 .
N1 Cd1 O7 87.87(16) . .
O4 Cd1 O1 94.14(14) 3_766 .
N1 Cd1 O1 156.85(15) . .
O7 Cd1 O1 87.21(14) . .
O4 Cd1 O2 146.57(15) 3_766 .
N1 Cd1 O2 103.12(15) . .
O7 Cd1 O2 100.27(15) . .
O1 Cd1 O2 55.73(12) . .
O4 Cd1 O6 79.92(16) 3_766 2_745
N1 Cd1 O6 104.10(15) . 2_745
O7 Cd1 O6 166.92(14) . 2_745
O1 Cd1 O6 83.73(13) . 2_745
O2 Cd1 O6 82.37(15) . 2_745
O4 Cd1 C31 120.77(16) 3_766 .
N1 Cd1 C31 130.34(17) . .
O7 Cd1 C31 95.81(15) . .
O1 Cd1 C31 28.34(14) . .
O2 Cd1 C31 27.47(14) . .
O6 Cd1 C31 80.58(15) 2_745 .
O4 Cd1 Cd2 75.81(11) 3_766 .
N1 Cd1 Cd2 148.22(12) . .
O7 Cd1 Cd2 60.38(11) . .
O1 Cd1 Cd2 33.57(8) . .
O2 Cd1 Cd2 82.93(10) . .
O6 Cd1 Cd2 107.63(9) 2_745 .
C31 Cd1 Cd2 58.32(11) . .
O5 Cd2 O1 165.50(14) 4_576 .
O5 Cd2 N4 91.16(16) 4_576 1_565
O1 Cd2 N4 88.29(15) . 1_565
O5 Cd2 O3 96.12(14) 4_576 3_766
O1 Cd2 O3 85.37(13) . 3_766
N4 Cd2 O3 172.16(15) 1_565 3_766
O5 Cd2 O8 86.82(15) 4_576 .
O1 Cd2 O8 107.64(14) . .
N4 Cd2 O8 96.85(16) 1_565 .
O3 Cd2 O8 80.72(14) 3_766 .
O5 Cd2 O6 53.02(13) 4_576 4_576
O1 Cd2 O6 113.00(12) . 4_576
N4 Cd2 O6 102.11(16) 1_565 4_576
O3 Cd2 O6 84.65(13) 3_766 4_576
O8 Cd2 O6 135.29(14) . 4_576
O5 Cd2 C33 26.16(14) 4_576 4_576
O1 Cd2 C33 139.72(15) . 4_576
N4 Cd2 C33 97.10(16) 1_565 4_576
O3 Cd2 C33 90.72(14) 3_766 4_576
O8 Cd2 C33 111.23(16) . 4_576
O6 Cd2 C33 26.86(14) 4_576 4_576
O5 Cd2 Cd1 155.56(11) 4_576 .
O1 Cd2 Cd1 34.63(9) . .
N4 Cd2 Cd1 109.38(12) 1_565 .
O3 Cd2 Cd1 62.87(9) 3_766 .
O8 Cd2 Cd1 77.94(10) . .
O6 Cd2 Cd1 130.44(8) 4_576 .
C33 Cd2 Cd1 150.97(11) 4_576 .
C2 N1 C3 106.1(5) . .
C2 N1 Cd1 126.7(4) . .
C3 N1 Cd1 127.2(4) . .
C2 N2 C8 108.3(5) . .
C2 N2 C9 124.3(5) . .
C8 N2 C9 126.3(5) . .
C18 N3 C24 107.6(5) . .
C18 N3 C16 127.3(6) . .
C24 N3 C16 125.2(6) . .
C18 N4 C19 105.9(5) . .
C18 N4 Cd2 126.2(4) . 1_545
C19 N4 Cd2 127.9(4) . 1_545
C31 O1 Cd2 136.6(3) . .
C31 O1 Cd1 91.4(3) . .
Cd2 O1 Cd1 111.79(14) . .
C31 O2 Cd1 91.1(3) . .
C32 O3 Cd2 142.4(4) . 3_766
C32 O4 Cd1 127.5(4) . 3_766
C33 O5 Cd2 101.4(3) . 4_575
C33 O6 Cd1 157.1(4) . 2_755
C33 O6 Cd2 84.7(3) . 4_575
Cd1 O6 Cd2 117.79(14) 2_755 4_575
C37 O7 Cd1 138.9(4) . .
C37 O8 Cd2 118.4(4) . .
C39 O10 C38 144.9(12) . .
O10 C39 H39A 109.5 . .
O10 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O10 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.472(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.330(7) .
C2 N2 1.352(7) .
C3 C4 1.380(9) .
C3 C8 1.394(8) .
C3 N1 1.399(7) .
C4 C5 1.383(9) .
C4 H4 0.9300 .
C5 C6 1.397(11) .
C5 H5 0.9300 .
C6 C7 1.360(11) .
C6 H6 0.9300 .
C7 C8 1.398(9) .
C7 H7 0.9300 .
C8 N2 1.379(8) .
C9 N2 1.477(7) .
C9 C10 1.511(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.364(9) .
C10 C11 1.374(9) .
C11 C12 1.366(9) .
C11 H11 0.9300 .
C12 C13 1.377(8) .
C12 H12 0.9300 .
C13 C14 1.364(9) .
C13 C16 1.510(8) .
C14 C15 1.377(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N3 1.452(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.484(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N4 1.327(7) .
C18 N3 1.353(7) .
C19 C20 1.385(9) .
C19 C24 1.390(8) .
C19 N4 1.397(7) .
C20 C21 1.387(10) .
C20 H20 0.9300 .
C21 C22 1.391(12) .
C21 H21 0.9300 .
C22 C23 1.367(12) .
C22 H22 0.9300 .
C23 C24 1.398(9) .
C23 H23 0.9300 .
C24 N3 1.384(9) .
C25 C30 1.384(7) .
C25 C26 1.397(7) .
C25 C31 1.504(7) .
C26 C27 1.379(7) .
C26 C32 1.506(7) .
C27 C28 1.391(7) .
C27 H27 0.9300 .
C28 C29 1.383(7) .
C28 H28 0.9300 .
C29 C30 1.387(7) .
C29 C33 1.499(7) .
C30 H30 0.9300 .
C31 O2 1.240(6) .
C31 O1 1.276(6) .
C31 Cd1 2.687(5) .
C32 O4 1.251(6) .
C32 O3 1.246(6) .
C33 O5 1.252(6) .
C33 O6 1.263(6) .
C33 Cd2 2.784(5) 4_575
C34 C36 1.380(8) 3_666
C34 C35 1.395(8) .
C34 H34 0.9300 .
C35 C36 1.405(8) .
C35 C37 1.521(7) .
C36 C34 1.380(8) 3_666
C36 C38 1.579(14) .
C37 O7 1.244(7) .
C37 O8 1.264(7) .
C38 O9 1.231(15) .
C38 O10 1.318(14) .
Cd1 O4 2.184(4) 3_766
Cd1 N1 2.220(4) .
Cd1 O7 2.338(4) .
Cd1 O1 2.334(3) .
Cd1 O2 2.361(4) .
Cd1 O6 2.399(4) 2_745
Cd1 Cd2 3.8128(8) .
Cd2 O5 2.252(4) 4_576
Cd2 O1 2.271(3) .
Cd2 N4 2.291(5) 1_565
Cd2 O3 2.297(4) 3_766
Cd2 O8 2.314(4) .
Cd2 O6 2.600(4) 4_576
Cd2 C33 2.784(5) 4_576
N4 Cd2 2.291(5) 1_545
O3 Cd2 2.297(4) 3_766
O4 Cd1 2.184(4) 3_766
O5 Cd2 2.252(4) 4_575
O6 Cd1 2.399(4) 2_755
O6 Cd2 2.600(4) 4_575
O10 C39 1.285(19) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C8 C3 C4 C5 1.6(10) . .
N1 C3 C4 C5 177.8(7) . .
C3 C4 C5 C6 -0.6(12) . .
C4 C5 C6 C7 0.2(14) . .
C5 C6 C7 C8 -0.8(13) . .
C4 C3 C8 N2 177.5(6) . .
N1 C3 C8 N2 0.7(7) . .
C4 C3 C8 C7 -2.4(10) . .
N1 C3 C8 C7 -179.2(6) . .
C6 C7 C8 N2 -178.0(7) . .
C6 C7 C8 C3 1.9(10) . .
N2 C9 C10 C15 126.7(7) . .
N2 C9 C10 C11 -51.7(8) . .
C15 C10 C11 C12 -2.1(10) . .
C9 C10 C11 C12 176.4(6) . .
C10 C11 C12 C13 1.0(11) . .
C11 C12 C13 C14 -0.4(11) . .
C11 C12 C13 C16 179.0(7) . .
C12 C13 C14 C15 1.0(12) . .
C16 C13 C14 C15 -178.4(8) . .
C11 C10 C15 C14 2.7(11) . .
C9 C10 C15 C14 -175.8(7) . .
C13 C14 C15 C10 -2.2(14) . .
C14 C13 C16 N3 -30.0(11) . .
C12 C13 C16 N3 150.7(6) . .
C24 C19 C20 C21 1.7(10) . .
N4 C19 C20 C21 179.8(7) . .
C19 C20 C21 C22 -2.6(13) . .
C20 C21 C22 C23 2.1(15) . .
C21 C22 C23 C24 -0.6(14) . .
C20 C19 C24 N3 177.9(6) . .
N4 C19 C24 N3 -0.6(7) . .
C20 C19 C24 C23 -0.3(10) . .
N4 C19 C24 C23 -178.7(6) . .
C22 C23 C24 C19 -0.3(11) . .
C22 C23 C24 N3 -177.9(7) . .
C30 C25 C26 C27 3.7(8) . .
C31 C25 C26 C27 -171.6(5) . .
C30 C25 C26 C32 -175.4(5) . .
C31 C25 C26 C32 9.3(7) . .
C25 C26 C27 C28 -2.3(8) . .
C32 C26 C27 C28 176.8(5) . .
C26 C27 C28 C29 0.0(9) . .
C27 C28 C29 C30 0.9(8) . .
C27 C28 C29 C33 179.2(5) . .
C28 C29 C30 C25 0.6(8) . .
C33 C29 C30 C25 -177.8(5) . .
C26 C25 C30 C29 -2.9(8) . .
C31 C25 C30 C29 172.6(5) . .
C30 C25 C31 O2 36.6(7) . .
C26 C25 C31 O2 -148.0(5) . .
C30 C25 C31 O1 -142.4(5) . .
C26 C25 C31 O1 33.1(7) . .
C27 C26 C32 O4 48.5(7) . .
C25 C26 C32 O4 -132.4(5) . .
C27 C26 C32 O3 -129.5(6) . .
C25 C26 C32 O3 49.5(7) . .
C28 C29 C33 O5 -166.9(5) . .
C30 C29 C33 O5 11.4(7) . .
C28 C29 C33 O6 15.0(8) . .
C30 C29 C33 O6 -166.7(5) . .
C36 C34 C35 C36 0.7(10) 3_666 .
C36 C34 C35 C37 179.3(6) 3_666 .
C34 C35 C36 C34 -0.7(10) . 3_666
C37 C35 C36 C34 -179.1(5) . 3_666
C34 C35 C36 C38 178.2(8) . .
C37 C35 C36 C38 -0.2(11) . .
C34 C35 C37 O7 9.5(8) . .
C36 C35 C37 O7 -172.0(6) . .
C34 C35 C37 O8 -171.0(5) . .
C36 C35 C37 O8 7.5(8) . .
C34 C36 C38 O9 -5.0(15) 3_666 .
C35 C36 C38 O9 176.0(11) . .
C34 C36 C38 O10 175.6(10) 3_666 .
C35 C36 C38 O10 -3.4(16) . .
O2 C31 Cd1 O4 163.8(3) . 3_766
O1 C31 Cd1 O4 -22.1(4) . 3_766
O2 C31 Cd1 N1 -9.0(4) . .
O1 C31 Cd1 N1 165.2(3) . .
O2 C31 Cd1 O7 -101.1(3) . .
O1 C31 Cd1 O7 73.0(3) . .
O2 C31 Cd1 O1 -174.2(5) . .
O1 C31 Cd1 O2 174.2(5) . .
O2 C31 Cd1 O6 91.6(3) . 2_745
O1 C31 Cd1 O6 -94.3(3) . 2_745
O2 C31 Cd1 Cd2 -150.8(4) . .
O1 C31 Cd1 Cd2 23.3(2) . .
O4 Cd1 Cd2 O5 -37.6(3) 3_766 4_576
N1 Cd1 Cd2 O5 64.8(3) . 4_576
O7 Cd1 Cd2 O5 62.3(3) . 4_576
O1 Cd1 Cd2 O5 -158.7(3) . 4_576
O2 Cd1 Cd2 O5 168.4(3) . 4_576
O6 Cd1 Cd2 O5 -112.0(3) 2_745 4_576
C31 Cd1 Cd2 O5 -178.5(3) . 4_576
O4 Cd1 Cd2 O1 121.1(2) 3_766 .
N1 Cd1 Cd2 O1 -136.5(3) . .
O7 Cd1 Cd2 O1 -139.0(2) . .
O2 Cd1 Cd2 O1 -32.94(19) . .
O6 Cd1 Cd2 O1 46.70(19) 2_745 .
C31 Cd1 Cd2 O1 -19.9(2) . .
O4 Cd1 Cd2 N4 176.66(19) 3_766 1_565
N1 Cd1 Cd2 N4 -80.9(3) . 1_565
O7 Cd1 Cd2 N4 -83.42(18) . 1_565
O1 Cd1 Cd2 N4 55.6(2) . 1_565
O2 Cd1 Cd2 N4 22.67(16) . 1_565
O6 Cd1 Cd2 N4 102.31(17) 2_745 1_565
C31 Cd1 Cd2 N4 35.76(18) . 1_565
O4 Cd1 Cd2 O3 -4.57(17) 3_766 3_766
N1 Cd1 Cd2 O3 97.9(3) . 3_766
O7 Cd1 Cd2 O3 95.34(16) . 3_766
O1 Cd1 Cd2 O3 -125.62(19) . 3_766
O2 Cd1 Cd2 O3 -158.56(15) . 3_766
O6 Cd1 Cd2 O3 -78.92(15) 2_745 3_766
C31 Cd1 Cd2 O3 -145.48(17) . 3_766
O4 Cd1 Cd2 O8 -90.23(17) 3_766 .
N1 Cd1 Cd2 O8 12.2(3) . .
O7 Cd1 Cd2 O8 9.68(16) . .
O1 Cd1 Cd2 O8 148.72(19) . .
O2 Cd1 Cd2 O8 115.78(15) . .
O6 Cd1 Cd2 O8 -164.58(15) 2_745 .
C31 Cd1 Cd2 O8 128.87(17) . .
O4 Cd1 Cd2 O6 50.37(18) 3_766 4_576
N1 Cd1 Cd2 O6 152.8(3) . 4_576
O7 Cd1 Cd2 O6 150.28(17) . 4_576
O1 Cd1 Cd2 O6 -70.7(2) . 4_576
O2 Cd1 Cd2 O6 -103.62(16) . 4_576
O6 Cd1 Cd2 O6 -24.0(2) 2_745 4_576
C31 Cd1 Cd2 O6 -90.53(18) . 4_576
O4 Cd1 Cd2 C33 22.0(3) 3_766 4_576
N1 Cd1 Cd2 C33 124.4(3) . 4_576
O7 Cd1 Cd2 C33 121.9(3) . 4_576
O1 Cd1 Cd2 C33 -99.1(3) . 4_576
O2 Cd1 Cd2 C33 -132.0(3) . 4_576
O6 Cd1 Cd2 C33 -52.4(3) 2_745 4_576
C31 Cd1 Cd2 C33 -118.9(3) . 4_576
N2 C2 N1 C3 -0.3(6) . .
C1 C2 N1 C3 179.2(6) . .
N2 C2 N1 Cd1 177.8(4) . .
C1 C2 N1 Cd1 -2.8(9) . .
C4 C3 N1 C2 -176.8(7) . .
C8 C3 N1 C2 -0.2(6) . .
C4 C3 N1 Cd1 5.2(9) . .
C8 C3 N1 Cd1 -178.3(4) . .
O4 Cd1 N1 C2 -6.0(5) 3_766 .
O7 Cd1 N1 C2 -96.7(5) . .
O1 Cd1 N1 C2 -174.5(4) . .
O2 Cd1 N1 C2 163.2(5) . .
O6 Cd1 N1 C2 77.9(5) 2_745 .
C31 Cd1 N1 C2 167.5(4) . .
Cd2 Cd1 N1 C2 -99.0(5) . .
O4 Cd1 N1 C3 171.6(4) 3_766 .
O7 Cd1 N1 C3 80.9(5) . .
O1 Cd1 N1 C3 3.1(7) . .
O2 Cd1 N1 C3 -19.1(5) . .
O6 Cd1 N1 C3 -104.4(5) 2_745 .
C31 Cd1 N1 C3 -14.9(5) . .
Cd2 Cd1 N1 C3 78.7(5) . .
N1 C2 N2 C8 0.7(7) . .
C1 C2 N2 C8 -178.7(6) . .
N1 C2 N2 C9 168.9(5) . .
C1 C2 N2 C9 -10.6(10) . .
C3 C8 N2 C2 -0.8(7) . .
C7 C8 N2 C2 179.1(7) . .
C3 C8 N2 C9 -168.7(5) . .
C7 C8 N2 C9 11.2(11) . .
C10 C9 N2 C2 -67.8(8) . .
C10 C9 N2 C8 98.2(7) . .
N4 C18 N3 C24 -1.0(7) . .
C17 C18 N3 C24 -179.4(5) . .
N4 C18 N3 C16 178.9(5) . .
C17 C18 N3 C16 0.5(9) . .
C19 C24 N3 C18 0.9(6) . .
C23 C24 N3 C18 178.9(7) . .
C19 C24 N3 C16 -178.9(5) . .
C23 C24 N3 C16 -1.0(11) . .
C13 C16 N3 C18 93.7(8) . .
C13 C16 N3 C24 -86.5(8) . .
N3 C18 N4 C19 0.6(6) . .
C17 C18 N4 C19 179.0(6) . .
N3 C18 N4 Cd2 -178.7(4) . 1_545
C17 C18 N4 Cd2 -0.3(8) . 1_545
C20 C19 N4 C18 -178.2(7) . .
C24 C19 N4 C18 0.0(6) . .
C20 C19 N4 Cd2 1.0(10) . 1_545
C24 C19 N4 Cd2 179.3(4) . 1_545
O2 C31 O1 Cd2 -118.5(5) . .
C25 C31 O1 Cd2 60.4(7) . .
Cd1 C31 O1 Cd2 -124.6(4) . .
O2 C31 O1 Cd1 6.0(5) . .
C25 C31 O1 Cd1 -175.0(4) . .
O5 Cd2 O1 C31 -99.3(7) 4_576 .
N4 Cd2 O1 C31 -11.3(5) 1_565 .
O3 Cd2 O1 C31 164.1(5) 3_766 .
O8 Cd2 O1 C31 85.4(5) . .
O6 Cd2 O1 C31 -113.7(5) 4_576 .
C33 Cd2 O1 C31 -110.3(5) 4_576 .
Cd1 Cd2 O1 C31 117.6(5) . .
O5 Cd2 O1 Cd1 143.1(5) 4_576 .
N4 Cd2 O1 Cd1 -128.85(18) 1_565 .
O3 Cd2 O1 Cd1 46.53(16) 3_766 .
O8 Cd2 O1 Cd1 -32.20(19) . .
O6 Cd2 O1 Cd1 128.72(15) 4_576 .
C33 Cd2 O1 Cd1 132.17(19) 4_576 .
O4 Cd1 O1 C31 161.1(3) 3_766 .
N1 Cd1 O1 C31 -29.8(5) . .
O7 Cd1 O1 C31 -107.7(3) . .
O2 Cd1 O1 C31 -3.3(3) . .
O6 Cd1 O1 C31 81.8(3) 2_745 .
Cd2 Cd1 O1 C31 -142.5(4) . .
O4 Cd1 O1 Cd2 -56.38(19) 3_766 .
N1 Cd1 O1 Cd2 112.7(4) . .
O7 Cd1 O1 Cd2 34.79(17) . .
O2 Cd1 O1 Cd2 139.2(2) . .
O6 Cd1 O1 Cd2 -135.75(17) 2_745 .
C31 Cd1 O1 Cd2 142.5(4) . .
O1 C31 O2 Cd1 -5.9(5) . .
C25 C31 O2 Cd1 175.1(4) . .
O4 Cd1 O2 C31 -25.8(5) 3_766 .
N1 Cd1 O2 C31 173.0(3) . .
O7 Cd1 O2 C31 82.8(3) . .
O1 Cd1 O2 C31 3.4(3) . .
O6 Cd1 O2 C31 -84.2(3) 2_745 .
Cd2 Cd1 O2 C31 24.7(3) . .
O4 C32 O3 Cd2 32.5(10) . 3_766
C26 C32 O3 Cd2 -149.8(4) . 3_766
O3 C32 O4 Cd1 -17.4(9) . 3_766
C26 C32 O4 Cd1 164.8(4) . 3_766
O6 C33 O5 Cd2 0.9(6) . 4_575
C29 C33 O5 Cd2 -177.2(4) . 4_575
O5 C33 O6 Cd1 168.4(7) . 2_755
C29 C33 O6 Cd1 -13.5(13) . 2_755
Cd2 C33 O6 Cd1 169.2(10) 4_575 2_755
O5 C33 O6 Cd2 -0.8(5) . 4_575
C29 C33 O6 Cd2 177.3(5) . 4_575
O8 C37 O7 Cd1 70.8(8) . .
C35 C37 O7 Cd1 -109.7(6) . .
O4 Cd1 O7 C37 28.2(6) 3_766 .
N1 Cd1 O7 C37 136.7(6) . .
O1 Cd1 O7 C37 -65.9(6) . .
O2 Cd1 O7 C37 -120.3(6) . .
O6 Cd1 O7 C37 -19.7(10) 2_745 .
C31 Cd1 O7 C37 -92.9(6) . .
Cd2 Cd1 O7 C37 -44.6(5) . .
O7 C37 O8 Cd2 -36.0(7) . .
C35 C37 O8 Cd2 144.5(4) . .
O5 Cd2 O8 C37 -153.8(4) 4_576 .
O1 Cd2 O8 C37 25.0(4) . .
N4 Cd2 O8 C37 115.4(4) 1_565 .
O3 Cd2 O8 C37 -57.1(4) 3_766 .
O6 Cd2 O8 C37 -129.6(4) 4_576 .
C33 Cd2 O8 C37 -144.2(4) 4_576 .
Cd1 Cd2 O8 C37 7.0(4) . .
O9 C38 O10 C39 -26(3) . .
C36 C38 O10 C39 153.0(18) . .
