#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506501.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_4506501
loop_
_publ_author_name
'Zhang, Ying'
'Yang, Jin'
'Yang, Yan'
'Guo, Jiao'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, Structures, and Luminescent Properties of a Series of
 Coordination Compounds Based on (4-Carboxylphenyl)
 (4-(2′-Carboxylphenyl)benzyl) Ether and Different N-Donor Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4060
_journal_paper_doi               10.1021/cg300540d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C45 H30 Cd N4 O5'
_chemical_formula_sum            'C45 H30 Cd N4 O5'
_chemical_formula_weight         819.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                91.406(3)
_cell_angle_beta                 103.997(4)
_cell_angle_gamma                109.971(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1210(5)
_cell_length_b                   12.1400(5)
_cell_length_c                   15.9630(7)
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1635
_cell_measurement_theta_min      3.2040
_cell_volume                     1776.29(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0417
_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)+(0.0244P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                5060
_reflns_number_total             6224
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg300540d_si_002.cif
_cod_data_source_block           Compound-12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1776.29(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506501
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd -0.56962(2) 0.71707(2) 0.196940(15) 0.03271(10) Uani 1 1 d U
C1 C 0.7715(4) 0.4920(3) 0.7635(2) 0.0360(9) Uani 1 1 d U
C2 C 0.8880(3) 0.5824(3) 0.73248(19) 0.0302(8) Uani 1 1 d .
C3 C 1.0304(4) 0.5903(3) 0.7693(2) 0.0397(9) Uani 1 1 d .
H3 H 1.0494 0.5464 0.8146 0.048 Uiso 1 1 calc R
C4 C 1.1442(4) 0.6619(3) 0.7401(2) 0.0447(10) Uani 1 1 d .
H4 H 1.2388 0.6648 0.7645 0.054 Uiso 1 1 calc R
C5 C 1.1171(4) 0.7289(4) 0.6747(2) 0.0497(11) Uani 1 1 d .
H5 H 1.1931 0.7770 0.6542 0.060 Uiso 1 1 calc R
C6 C 0.9764(4) 0.7244(3) 0.6395(2) 0.0438(10) Uani 1 1 d .
H6 H 0.9599 0.7725 0.5968 0.053 Uiso 1 1 calc R
C7 C 0.8588(3) 0.6506(3) 0.66576(19) 0.0302(8) Uani 1 1 d .
C8 C 0.7102(3) 0.6478(3) 0.6222(2) 0.0313(8) Uani 1 1 d .
C9 C 0.6720(3) 0.6618(3) 0.5343(2) 0.0375(9) Uani 1 1 d .
H9 H 0.7411 0.6737 0.5030 0.045 Uiso 1 1 calc R
C10 C 0.5346(4) 0.6585(3) 0.4929(2) 0.0393(9) Uani 1 1 d .
H10 H 0.5128 0.6691 0.4343 0.047 Uiso 1 1 calc R
C11 C 0.4290(3) 0.6399(3) 0.5367(2) 0.0359(9) Uani 1 1 d .
C12 C 0.4657(4) 0.6269(3) 0.6246(2) 0.0398(9) Uani 1 1 d .
H12 H 0.3961 0.6151 0.6556 0.048 Uiso 1 1 calc R
C13 C 0.6034(3) 0.6313(3) 0.6662(2) 0.0369(9) Uani 1 1 d .
H13 H 0.6256 0.6229 0.7252 0.044 Uiso 1 1 calc R
C14 C 0.2754(4) 0.6236(3) 0.4888(2) 0.0443(10) Uani 1 1 d .
H14A H 0.2569 0.5933 0.4286 0.053 Uiso 1 1 calc R
H14B H 0.2082 0.5660 0.5143 0.053 Uiso 1 1 calc R
C15 C 0.1179(3) 0.7302(3) 0.4433(2) 0.0363(9) Uani 1 1 d .
C16 C 0.0164(4) 0.6332(4) 0.3876(2) 0.0547(12) Uani 1 1 d .
H16 H 0.0349 0.5637 0.3823 0.066 Uiso 1 1 calc R
C17 C -0.1135(4) 0.6412(4) 0.3397(2) 0.0534(11) Uani 1 1 d .
H17 H -0.1804 0.5766 0.3012 0.064 Uiso 1 1 calc R
C18 C -0.1466(3) 0.7398(3) 0.3469(2) 0.0361(9) Uani 1 1 d .
C19 C -0.0456(4) 0.8354(3) 0.4045(2) 0.0411(9) Uani 1 1 d .
H19 H -0.0663 0.9035 0.4115 0.049 Uiso 1 1 calc R
C20 C 0.0861(4) 0.8305(3) 0.4516(2) 0.0400(9) Uani 1 1 d .
H20 H 0.1537 0.8958 0.4892 0.048 Uiso 1 1 calc R
C21 C -0.2911(4) 0.7431(4) 0.2958(2) 0.0428(10) Uani 1 1 d .
C22 C -0.6521(4) 0.5384(3) 0.0046(2) 0.0393(9) Uani 1 1 d .
H22 H -0.7051 0.4826 0.0345 0.047 Uiso 1 1 calc R
C23 C -0.6497(4) 0.5019(3) -0.0784(2) 0.0421(9) Uani 1 1 d .
H23 H -0.7019 0.4242 -0.1033 0.050 Uiso 1 1 calc R
C24 C -0.5706(4) 0.5805(3) -0.1223(2) 0.0404(9) Uani 1 1 d .
H24 H -0.5653 0.5569 -0.1768 0.049 Uiso 1 1 calc R
C25 C -0.4968(4) 0.6980(3) -0.0849(2) 0.0357(9) Uani 1 1 d .
C26 C -0.4132(4) 0.7869(4) -0.1268(2) 0.0506(11) Uani 1 1 d .
H26 H -0.4062 0.7673 -0.1818 0.061 Uiso 1 1 calc R
C27 C -0.3448(4) 0.8975(4) -0.0893(3) 0.0537(11) Uani 1 1 d .
H27 H -0.2915 0.9535 -0.1188 0.064 Uiso 1 1 calc R
C28 C -0.3513(4) 0.9322(3) -0.0048(2) 0.0389(9) Uani 1 1 d .
C29 C -0.2801(4) 1.0471(3) 0.0369(3) 0.0526(11) Uani 1 1 d .
H29 H -0.2271 1.1058 0.0090 0.063 Uiso 1 1 calc R
C30 C -0.2878(4) 1.0734(3) 0.1179(3) 0.0530(11) Uani 1 1 d .
H30 H -0.2394 1.1495 0.1466 0.064 Uiso 1 1 calc R
C31 C -0.3699(4) 0.9838(3) 0.1572(2) 0.0456(10) Uani 1 1 d .
H31 H -0.3743 1.0023 0.2131 0.055 Uiso 1 1 calc R
C32 C -0.4322(3) 0.8481(3) 0.0397(2) 0.0334(9) Uani 1 1 d .
C33 C -0.5069(3) 0.7274(3) -0.0013(2) 0.0312(8) Uani 1 1 d .
C34 C -0.8904(4) 0.6772(3) 0.0516(2) 0.0430(10) Uani 1 1 d .
H34 H -0.8654 0.6200 0.0263 0.052 Uiso 1 1 calc R
C35 C -1.0182(4) 0.6933(4) 0.0093(3) 0.0487(11) Uani 1 1 d .
H35 H -1.0745 0.6505 -0.0442 0.058 Uiso 1 1 calc R
C36 C -1.0594(4) 0.7719(4) 0.0472(3) 0.0542(12) Uani 1 1 d .
H36 H -1.1464 0.7821 0.0206 0.065 Uiso 1 1 calc R
C37 C -0.9708(4) 0.8388(4) 0.1269(2) 0.0450(10) Uani 1 1 d .
C38 C -1.0055(4) 0.9252(4) 0.1693(3) 0.0632(13) Uani 1 1 d .
H38 H -1.0937 0.9352 0.1462 0.076 Uiso 1 1 calc R
C39 C -0.9132(4) 0.9926(4) 0.2421(3) 0.0596(12) Uani 1 1 d .
H39 H -0.9375 1.0498 0.2680 0.072 Uiso 1 1 calc R
C40 C -0.7782(4) 0.9778(3) 0.2807(2) 0.0425(9) Uani 1 1 d .
C41 C -0.6782(4) 1.0484(4) 0.3556(2) 0.0523(11) Uani 1 1 d .
H41 H -0.6981 1.1076 0.3825 0.063 Uiso 1 1 calc R
C42 C -0.5527(4) 1.0296(4) 0.3884(2) 0.0506(11) Uani 1 1 d .
H42 H -0.4846 1.0763 0.4377 0.061 Uiso 1 1 calc R
C43 C -0.5265(4) 0.9406(3) 0.3480(2) 0.0460(10) Uani 1 1 d .
H43 H -0.4407 0.9275 0.3726 0.055 Uiso 1 1 calc R
C44 C -0.7431(3) 0.8910(3) 0.2429(2) 0.0322(8) Uani 1 1 d .
C45 C -0.8402(3) 0.8193(3) 0.1632(2) 0.0327(8) Uani 1 1 d .
N1 N -0.5833(3) 0.6478(2) 0.04322(16) 0.0334(7) Uani 1 1 d .
N2 N -0.4417(3) 0.8745(3) 0.12040(17) 0.0360(7) Uani 1 1 d .
N3 N -0.8019(3) 0.7387(2) 0.12589(17) 0.0350(7) Uani 1 1 d .
N4 N -0.6160(3) 0.8723(2) 0.27606(17) 0.0357(7) Uani 1 1 d .
O1 O 0.6923(2) 0.4001(2) 0.71384(15) 0.0460(7) Uani 1 1 d U
O2 O 0.7636(3) 0.5091(2) 0.83859(16) 0.0588(8) Uani 1 1 d .
O3 O 0.2506(2) 0.7320(2) 0.49211(15) 0.0435(7) Uani 1 1 d .
O4 O -0.3723(3) 0.6586(2) 0.23849(16) 0.0540(7) Uani 1 1 d U
O5 O -0.3254(3) 0.8278(3) 0.31186(17) 0.0615(8) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Cd1 O4 0.00(16) 1 .
O4 Cd1 O1 93.20(9) 1 2_566
O4 Cd1 O1 93.20(9) . 2_566
O4 Cd1 N2 92.43(10) 1 .
O4 Cd1 N2 92.43(10) . .
O1 Cd1 N2 168.33(10) 2_566 .
O4 Cd1 N3 166.26(10) 1 .
O4 Cd1 N3 166.26(10) . .
O1 Cd1 N3 86.78(9) 2_566 .
N2 Cd1 N3 90.16(9) . .
O4 Cd1 N4 126.40(9) 1 .
O4 Cd1 N4 126.40(9) . .
O1 Cd1 N4 82.06(9) 2_566 .
N2 Cd1 N4 86.37(10) . .
N3 Cd1 N4 67.22(9) . .
O4 Cd1 N1 85.94(9) 1 .
O4 Cd1 N1 85.94(9) . .
O1 Cd1 N1 124.30(9) 2_566 .
N2 Cd1 N1 66.32(9) . .
N3 Cd1 N1 82.75(9) . .
N4 Cd1 N1 139.42(9) . .
O4 Cd1 O5 52.65(9) 1 .
O4 Cd1 O5 52.65(9) . .
O1 Cd1 O5 98.46(9) 2_566 .
N2 Cd1 O5 76.97(9) . .
N3 Cd1 O5 140.93(10) . .
N4 Cd1 O5 75.17(9) . .
N1 Cd1 O5 122.87(9) . .
O4 Cd1 O5 52.65(9) 1 1
O4 Cd1 O5 52.65(9) . 1
O1 Cd1 O5 98.46(9) 2_566 1
N2 Cd1 O5 76.97(9) . 1
N3 Cd1 O5 140.93(10) . 1
N4 Cd1 O5 75.17(9) . 1
N1 Cd1 O5 122.87(9) . 1
O5 Cd1 O5 0.00(11) . 1
O2 C1 O1 122.9(3) . .
O2 C1 C2 118.7(3) . .
O1 C1 C2 118.2(3) . .
C3 C2 C7 119.8(3) . .
C3 C2 C1 116.3(3) . .
C7 C2 C1 123.8(3) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.5(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 119.6(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C7 122.2(3) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C6 C7 C2 117.5(3) . .
C6 C7 C8 118.8(3) . .
C2 C7 C8 123.7(3) . .
C13 C8 C9 116.9(3) . .
C13 C8 C7 122.2(3) . .
C9 C8 C7 120.8(3) . .
C10 C9 C8 121.6(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C11 C10 C9 121.0(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 118.2(3) . .
C10 C11 C14 120.5(3) . .
C12 C11 C14 121.1(3) . .
C13 C12 C11 120.8(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C8 121.5(3) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
O3 C14 C11 111.1(3) . .
O3 C14 H14A 109.4 . .
C11 C14 H14A 109.4 . .
O3 C14 H14B 109.4 . .
C11 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C20 C15 O3 117.3(3) . .
C20 C15 C16 119.3(3) . .
O3 C15 C16 123.4(3) . .
C15 C16 C17 118.9(4) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 122.6(3) . .
C18 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C17 C18 C19 118.0(3) . .
C17 C18 C21 120.7(3) . .
C19 C18 C21 121.3(4) . .
C20 C19 C18 120.5(4) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C15 C20 C19 120.7(3) . .
C15 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
O5 C21 O5 0.0(3) 1 .
O5 C21 O4 122.6(3) 1 1
O5 C21 O4 122.6(3) . 1
O5 C21 O4 122.6(3) 1 .
O5 C21 O4 122.6(3) . .
O4 C21 O4 0.0(4) 1 .
O5 C21 C18 119.0(4) 1 .
O5 C21 C18 119.0(4) . .
O4 C21 C18 118.4(4) 1 .
O4 C21 C18 118.4(4) . .
N1 C22 C23 123.8(3) . .
N1 C22 H22 118.1 . .
C23 C22 H22 118.1 . .
C24 C23 C22 119.3(3) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 119.4(3) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C33 117.4(3) . .
C24 C25 C26 123.3(3) . .
C33 C25 C26 119.3(3) . .
C27 C26 C25 121.5(4) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 121.6(4) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C29 C28 C32 117.4(3) . .
C29 C28 C27 123.2(3) . .
C32 C28 C27 119.4(3) . .
C30 C29 C28 120.2(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 118.3(4) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
N2 C31 C30 124.2(4) . .
N2 C31 H31 117.9 . .
C30 C31 H31 117.9 . .
N2 C32 C28 122.6(3) . .
N2 C32 C33 118.4(3) . .
C28 C32 C33 119.0(3) . .
N1 C33 C25 122.9(3) . .
N1 C33 C32 117.9(3) . .
C25 C33 C32 119.2(3) . .
N3 C34 C35 123.7(4) . .
N3 C34 H34 118.1 . .
C35 C34 H34 118.1 . .
C36 C35 C34 118.8(3) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C37 120.0(4) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 C45 116.9(4) . .
C36 C37 C38 123.0(4) . .
C45 C37 C38 120.0(3) . .
C39 C38 C37 121.1(4) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C38 C39 C40 121.1(4) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C44 C40 C41 118.1(3) . .
C44 C40 C39 119.5(3) . .
C41 C40 C39 122.5(4) . .
C42 C41 C40 119.3(4) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C41 C42 C43 119.3(3) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
N4 C43 C42 124.1(3) . .
N4 C43 H43 118.0 . .
C42 C43 H43 118.0 . .
N4 C44 C40 122.6(3) . .
N4 C44 C45 117.3(3) . .
C40 C44 C45 120.1(3) . .
N3 C45 C37 122.5(3) . .
N3 C45 C44 119.2(3) . .
C37 C45 C44 118.2(4) . .
C22 N1 C33 117.2(3) . .
C22 N1 Cd1 125.4(2) . .
C33 N1 Cd1 117.3(2) . .
C31 N2 C32 117.3(3) . .
C31 N2 Cd1 122.7(2) . .
C32 N2 Cd1 119.8(2) . .
C34 N3 C45 117.9(3) . .
C34 N3 Cd1 123.7(3) . .
C45 N3 Cd1 118.40(19) . .
C43 N4 C44 116.7(3) . .
C43 N4 Cd1 125.5(2) . .
C44 N4 Cd1 117.8(2) . .
C1 O1 Cd1 102.8(2) . 2_566
C15 O3 C14 116.2(3) . .
O4 O4 C21 0(10) 1 .
O4 O4 Cd1 0(10) 1 .
C21 O4 Cd1 98.8(2) . .
O5 O5 C21 0(10) 1 .
O5 O5 Cd1 0(10) 1 .
C21 O5 Cd1 85.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.299(2) 1
Cd1 O4 2.299(2) .
Cd1 O1 2.311(2) 2_566
Cd1 N2 2.452(3) .
Cd1 N3 2.455(3) .
Cd1 N4 2.478(3) .
Cd1 N1 2.530(3) .
Cd1 O5 2.588(2) .
Cd1 O5 2.588(2) 1
C1 O2 1.237(4) .
C1 O1 1.247(4) .
C1 C2 1.506(5) .
C2 C3 1.388(4) .
C2 C7 1.402(4) .
C3 C4 1.377(5) .
C3 H3 0.9300 .
C4 C5 1.372(5) .
C4 H4 0.9300 .
C5 C6 1.380(5) .
C5 H5 0.9300 .
C6 C7 1.388(5) .
C6 H6 0.9300 .
C7 C8 1.485(4) .
C8 C13 1.388(5) .
C8 C9 1.393(4) .
C9 C10 1.374(4) .
C9 H9 0.9300 .
C10 C11 1.373(5) .
C10 H10 0.9300 .
C11 C12 1.390(5) .
C11 C14 1.499(4) .
C12 C13 1.374(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.424(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.372(5) .
C15 O3 1.373(4) .
C15 C16 1.383(5) .
C16 C17 1.388(5) .
C16 H16 0.9300 .
C17 C18 1.358(5) .
C17 H17 0.9300 .
C18 C19 1.386(5) .
C18 C21 1.507(5) .
C19 C20 1.384(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O5 1.232(5) 1
C21 O5 1.232(5) .
C21 O4 1.256(4) 1
C21 O4 1.256(4) .
C22 N1 1.322(4) .
C22 C23 1.396(5) .
C22 H22 0.9300 .
C23 C24 1.350(5) .
C23 H23 0.9300 .
C24 C25 1.402(5) .
C24 H24 0.9300 .
C25 C33 1.409(5) .
C25 C26 1.419(5) .
C26 C27 1.328(5) .
C26 H26 0.9300 .
C27 C28 1.426(5) .
C27 H27 0.9300 .
C28 C29 1.394(5) .
C28 C32 1.402(5) .
C29 C30 1.350(6) .
C29 H29 0.9300 .
C30 C31 1.392(5) .
C30 H30 0.9300 .
C31 N2 1.316(4) .
C31 H31 0.9300 .
C32 N2 1.353(4) .
C32 C33 1.450(5) .
C33 N1 1.351(4) .
C34 N3 1.324(4) .
C34 C35 1.387(5) .
C34 H34 0.9300 .
C35 C36 1.348(6) .
C35 H35 0.9300 .
C36 C37 1.408(5) .
C36 H36 0.9300 .
C37 C45 1.411(5) .
C37 C38 1.418(6) .
C38 C39 1.342(6) .
C38 H38 0.9300 .
C39 C40 1.430(5) .
C39 H39 0.9300 .
C40 C44 1.389(5) .
C40 C41 1.400(5) .
C41 C42 1.350(5) .
C41 H41 0.9300 .
C42 C43 1.378(5) .
C42 H42 0.9300 .
C43 N4 1.328(4) .
C43 H43 0.9300 .
C44 N4 1.364(4) .
C44 C45 1.449(4) .
C45 N3 1.343(4) .
O1 Cd1 2.311(2) 2_566
O4 O4 0.000(7) 1
O5 O5 0.000(11) 1
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
C14 H14A O1 0.97 2.45 3.343(5) 153.6 2_666
C17 H17 O4 0.93 2.49 2.804(4) 100.0 1
C22 H22 O2 0.93 2.25 2.978(5) 134.2 2_566
C24 H24 O4 0.93 2.58 3.205(5) 125.0 2_465
C35 H35 O2 0.93 2.36 3.274(4) 167.5 1_354
C43 H43 O5 0.93 2.29 2.963(5) 129.3 1
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
O2 C1 C2 C3 70.0(5) . .
O1 C1 C2 C3 -106.3(4) . .
O2 C1 C2 C7 -114.7(4) . .
O1 C1 C2 C7 69.1(5) . .
C7 C2 C3 C4 -1.7(5) . .
C1 C2 C3 C4 173.9(3) . .
C2 C3 C4 C5 1.5(6) . .
C3 C4 C5 C6 0.5(6) . .
C4 C5 C6 C7 -2.5(6) . .
C5 C6 C7 C2 2.3(6) . .
C5 C6 C7 C8 -177.7(3) . .
C3 C2 C7 C6 -0.2(5) . .
C1 C2 C7 C6 -175.4(3) . .
C3 C2 C7 C8 179.8(3) . .
C1 C2 C7 C8 4.5(5) . .
C6 C7 C8 C13 -145.8(4) . .
C2 C7 C8 C13 34.2(5) . .
C6 C7 C8 C9 34.2(5) . .
C2 C7 C8 C9 -145.8(4) . .
C13 C8 C9 C10 -0.5(5) . .
C7 C8 C9 C10 179.5(3) . .
C8 C9 C10 C11 -0.7(6) . .
C9 C10 C11 C12 1.3(6) . .
C9 C10 C11 C14 -173.4(3) . .
C10 C11 C12 C13 -0.7(6) . .
C14 C11 C12 C13 174.0(3) . .
C11 C12 C13 C8 -0.5(6) . .
C9 C8 C13 C12 1.1(5) . .
C7 C8 C13 C12 -178.9(3) . .
C10 C11 C14 O3 -95.3(4) . .
C12 C11 C14 O3 90.1(4) . .
C20 C15 C16 C17 1.8(6) . .
O3 C15 C16 C17 -178.7(3) . .
C15 C16 C17 C18 -1.7(6) . .
C16 C17 C18 C19 0.2(6) . .
C16 C17 C18 C21 -178.0(4) . .
C17 C18 C19 C20 1.2(5) . .
C21 C18 C19 C20 179.4(3) . .
O3 C15 C20 C19 -180.0(3) . .
C16 C15 C20 C19 -0.4(6) . .
C18 C19 C20 C15 -1.1(5) . .
C17 C18 C21 O5 170.9(4) . 1
C19 C18 C21 O5 -7.3(5) . 1
C17 C18 C21 O5 170.9(4) . .
C19 C18 C21 O5 -7.3(5) . .
C17 C18 C21 O4 -8.7(5) . 1
C19 C18 C21 O4 173.2(3) . 1
C17 C18 C21 O4 -8.7(5) . .
C19 C18 C21 O4 173.2(3) . .
N1 C22 C23 C24 1.6(5) . .
C22 C23 C24 C25 -2.2(5) . .
C23 C24 C25 C33 1.3(5) . .
C23 C24 C25 C26 -179.0(3) . .
C24 C25 C26 C27 179.9(4) . .
C33 C25 C26 C27 -0.3(6) . .
C25 C26 C27 C28 0.3(6) . .
C26 C27 C28 C29 179.5(4) . .
C26 C27 C28 C32 -0.3(6) . .
C32 C28 C29 C30 1.4(6) . .
C27 C28 C29 C30 -178.3(4) . .
C28 C29 C30 C31 -1.0(6) . .
C29 C30 C31 N2 -0.4(6) . .
C29 C28 C32 N2 -0.6(5) . .
C27 C28 C32 N2 179.2(3) . .
C29 C28 C32 C33 -179.5(3) . .
C27 C28 C32 C33 0.3(5) . .
C24 C25 C33 N1 0.3(5) . .
C26 C25 C33 N1 -179.5(3) . .
C24 C25 C33 C32 -179.9(3) . .
C26 C25 C33 C32 0.3(5) . .
N2 C32 C33 N1 0.6(4) . .
C28 C32 C33 N1 179.5(3) . .
N2 C32 C33 C25 -179.2(3) . .
C28 C32 C33 C25 -0.3(5) . .
N3 C34 C35 C36 -3.1(6) . .
C34 C35 C36 C37 2.0(6) . .
C35 C36 C37 C45 0.3(6) . .
C35 C36 C37 C38 178.3(4) . .
C36 C37 C38 C39 -175.4(4) . .
C45 C37 C38 C39 2.6(6) . .
C37 C38 C39 C40 -1.4(7) . .
C38 C39 C40 C44 -1.1(6) . .
C38 C39 C40 C41 178.6(4) . .
C44 C40 C41 C42 -0.2(5) . .
C39 C40 C41 C42 -179.9(4) . .
C40 C41 C42 C43 -0.7(6) . .
C41 C42 C43 N4 1.9(6) . .
C41 C40 C44 N4 0.1(5) . .
C39 C40 C44 N4 179.8(3) . .
C41 C40 C44 C45 -177.3(3) . .
C39 C40 C44 C45 2.4(5) . .
C36 C37 C45 N3 -1.9(5) . .
C38 C37 C45 N3 -180.0(3) . .
C36 C37 C45 C44 176.9(3) . .
C38 C37 C45 C44 -1.2(5) . .
N4 C44 C45 N3 0.0(4) . .
C40 C44 C45 N3 177.6(3) . .
N4 C44 C45 C37 -178.8(3) . .
C40 C44 C45 C37 -1.2(5) . .
C23 C22 N1 C33 0.0(5) . .
C23 C22 N1 Cd1 -175.8(2) . .
C25 C33 N1 C22 -0.9(5) . .
C32 C33 N1 C22 179.3(3) . .
C25 C33 N1 Cd1 175.3(2) . .
C32 C33 N1 Cd1 -4.5(4) . .
O4 Cd1 N1 C22 85.9(3) 1 .
O4 Cd1 N1 C22 85.9(3) . .
O1 Cd1 N1 C22 -5.2(3) 2_566 .
N2 Cd1 N1 C22 -179.6(3) . .
N3 Cd1 N1 C22 -86.3(3) . .
N4 Cd1 N1 C22 -127.8(3) . .
O5 Cd1 N1 C22 125.6(3) . .
O5 Cd1 N1 C22 125.6(3) 1 .
O4 Cd1 N1 C33 -89.9(2) 1 .
O4 Cd1 N1 C33 -89.9(2) . .
O1 Cd1 N1 C33 179.0(2) 2_566 .
N2 Cd1 N1 C33 4.5(2) . .
N3 Cd1 N1 C33 97.9(2) . .
N4 Cd1 N1 C33 56.4(3) . .
O5 Cd1 N1 C33 -50.2(3) . .
O5 Cd1 N1 C33 -50.2(3) 1 .
C30 C31 N2 C32 1.2(5) . .
C30 C31 N2 Cd1 175.4(3) . .
C28 C32 N2 C31 -0.6(5) . .
C33 C32 N2 C31 178.3(3) . .
C28 C32 N2 Cd1 -175.0(2) . .
C33 C32 N2 Cd1 3.9(4) . .
O4 Cd1 N2 C31 -93.9(3) 1 .
O4 Cd1 N2 C31 -93.9(3) . .
O1 Cd1 N2 C31 24.9(6) 2_566 .
N3 Cd1 N2 C31 99.6(3) . .
N4 Cd1 N2 C31 32.4(3) . .
N1 Cd1 N2 C31 -178.4(3) . .
O5 Cd1 N2 C31 -43.2(3) . .
O5 Cd1 N2 C31 -43.2(3) 1 .
O4 Cd1 N2 C32 80.2(2) 1 .
O4 Cd1 N2 C32 80.2(2) . .
O1 Cd1 N2 C32 -161.1(3) 2_566 .
N3 Cd1 N2 C32 -86.3(2) . .
N4 Cd1 N2 C32 -153.5(2) . .
N1 Cd1 N2 C32 -4.3(2) . .
O5 Cd1 N2 C32 130.9(2) . .
O5 Cd1 N2 C32 130.9(2) 1 .
C35 C34 N3 C45 1.6(5) . .
C35 C34 N3 Cd1 -176.8(3) . .
C37 C45 N3 C34 1.0(5) . .
C44 C45 N3 C34 -177.8(3) . .
C37 C45 N3 Cd1 179.5(2) . .
C44 C45 N3 Cd1 0.7(4) . .
O4 Cd1 N3 C34 -9.3(5) 1 .
O4 Cd1 N3 C34 -9.3(5) . .
O1 Cd1 N3 C34 -99.6(3) 2_566 .
N2 Cd1 N3 C34 91.6(3) . .
N4 Cd1 N3 C34 177.6(3) . .
N1 Cd1 N3 C34 25.5(3) . .
O5 Cd1 N3 C34 160.9(2) . .
O5 Cd1 N3 C34 160.9(2) 1 .
O4 Cd1 N3 C45 172.3(3) 1 .
O4 Cd1 N3 C45 172.3(3) . .
O1 Cd1 N3 C45 82.0(2) 2_566 .
N2 Cd1 N3 C45 -86.8(2) . .
N4 Cd1 N3 C45 -0.8(2) . .
N1 Cd1 N3 C45 -152.9(2) . .
O5 Cd1 N3 C45 -17.5(3) . .
O5 Cd1 N3 C45 -17.5(3) 1 .
C42 C43 N4 C44 -2.0(5) . .
C42 C43 N4 Cd1 177.1(3) . .
C40 C44 N4 C43 0.9(5) . .
C45 C44 N4 C43 178.4(3) . .
C40 C44 N4 Cd1 -178.2(2) . .
C45 C44 N4 Cd1 -0.7(4) . .
O4 Cd1 N4 C43 3.8(3) 1 .
O4 Cd1 N4 C43 3.8(3) . .
O1 Cd1 N4 C43 91.9(3) 2_566 .
N2 Cd1 N4 C43 -86.6(3) . .
N3 Cd1 N4 C43 -178.3(3) . .
N1 Cd1 N4 C43 -132.8(3) . .
O5 Cd1 N4 C43 -9.1(3) . .
O5 Cd1 N4 C43 -9.1(3) 1 .
O4 Cd1 N4 C44 -177.2(2) 1 .
O4 Cd1 N4 C44 -177.2(2) . .
O1 Cd1 N4 C44 -89.1(2) 2_566 .
N2 Cd1 N4 C44 92.5(2) . .
N3 Cd1 N4 C44 0.8(2) . .
N1 Cd1 N4 C44 46.3(3) . .
O5 Cd1 N4 C44 169.9(2) . .
O5 Cd1 N4 C44 169.9(2) 1 .
O2 C1 O1 Cd1 -6.6(4) . 2_566
C2 C1 O1 Cd1 169.5(2) . 2_566
C20 C15 O3 C14 174.2(3) . .
C16 C15 O3 C14 -5.4(5) . .
C11 C14 O3 C15 173.8(3) . .
O5 C21 O4 O4 0.0(2) 1 1
O5 C21 O4 O4 0.0(2) . 1
C18 C21 O4 O4 0.0(3) . 1
O5 C21 O4 Cd1 -3.1(4) 1 .
O5 C21 O4 Cd1 -3.1(4) . .
O4 C21 O4 Cd1 0(100) 1 .
C18 C21 O4 Cd1 176.4(3) . .
O1 Cd1 O4 O4 0.0(4) 2_566 1
N2 Cd1 O4 O4 0.0(4) . 1
N3 Cd1 O4 O4 0.0(3) . 1
N4 Cd1 O4 O4 0.0(4) . 1
N1 Cd1 O4 O4 0.0(4) . 1
O5 Cd1 O4 O4 0.0(3) . 1
O5 Cd1 O4 O4 0.0(3) 1 1
O4 Cd1 O4 C21 0(19) 1 .
O1 Cd1 O4 C21 -96.6(2) 2_566 .
N2 Cd1 O4 C21 73.1(2) . .
N3 Cd1 O4 C21 173.8(3) . .
N4 Cd1 O4 C21 -14.1(3) . .
N1 Cd1 O4 C21 139.2(2) . .
O5 Cd1 O4 C21 1.6(2) . .
O5 Cd1 O4 C21 1.6(2) 1 .
O4 C21 O5 O5 0.0(6) 1 1
O4 C21 O5 O5 0.0(6) . 1
C18 C21 O5 O5 0.0(7) . 1
O5 C21 O5 Cd1 0(88) 1 .
O4 C21 O5 Cd1 2.8(4) 1 .
O4 C21 O5 Cd1 2.8(4) . .
C18 C21 O5 Cd1 -176.8(3) . .
O4 Cd1 O5 O5 0.0(3) 1 1
O4 Cd1 O5 O5 0.0(3) . 1
O1 Cd1 O5 O5 0.0(3) 2_566 1
N2 Cd1 O5 O5 0.0(3) . 1
N3 Cd1 O5 O5 0.0(3) . 1
N4 Cd1 O5 O5 0.0(3) . 1
N1 Cd1 O5 O5 0.0(3) . 1
O4 Cd1 O5 C21 -1.6(2) 1 .
O4 Cd1 O5 C21 -1.6(2) . .
O1 Cd1 O5 C21 86.0(2) 2_566 .
N2 Cd1 O5 C21 -105.0(3) . .
N3 Cd1 O5 C21 -178.7(2) . .
N4 Cd1 O5 C21 165.4(3) . .
N1 Cd1 O5 C21 -54.8(3) . .
O5 Cd1 O5 C21 0(13) 1 .
