#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003504.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_7003504
loop_
_publ_author_name
'Wei, Guo-Hua'
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Li, Shun-Li'
'Zhang, Lai-Ping'
_publ_section_title
;
 Syntheses, structures and luminescent properties of zinc(ii) and
 cadmium(ii) coordination complexes based on new bis(imidazolyl)ether
 and different carboxylate ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3080
_journal_page_last               3092
_journal_paper_doi               10.1039/b716657e
_journal_year                    2008
_chemical_formula_moiety         'C38 H35 Cd3 N8 O14.50'
_chemical_formula_sum            'C38 H35 Cd3 N8 O14.5'
_chemical_formula_weight         1172.94
_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                 115.823(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.474(6)
_cell_length_b                   13.589(3)
_cell_length_c                   19.478(5)
_cell_measurement_reflns_used    7117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4163(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.477
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0463
_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)+(0.0348P)²+12.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                7117
_reflns_number_total             9431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716657e.txt
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4163.5(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H35 Cd3 N8 O14.50'
_cod_database_code               7003504
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.20631(2) 0.39970(3) 0.466410(18) 0.02055(9) Uani 1 1 d . . .
Cd2 Cd 0.34792(2) 0.21264(3) 0.64417(2) 0.02658(10) Uani 1 1 d . . .
Cd3 Cd 0.21441(2) 0.48906(3) 0.284204(19) 0.02329(9) Uani 1 1 d . . .
C1 C 0.1124(3) 0.4156(4) 0.1071(3) 0.0310(12) Uani 1 1 d . . .
H1 H 0.1625 0.4162 0.1013 0.037 Uiso 1 1 calc R . .
C2 C 0.0232(4) 0.4320(5) 0.1538(3) 0.0495(17) Uani 1 1 d . . .
H2 H -0.0002 0.4462 0.1874 0.059 Uiso 1 1 calc R . .
C3 C -0.0206(4) 0.3946(6) 0.0826(4) 0.0548(19) Uani 1 1 d . . .
H3 H -0.0783 0.3795 0.0585 0.066 Uiso 1 1 calc R . .
C4 C 0.0208(4) 0.3470(5) -0.0223(3) 0.0430(15) Uani 1 1 d . . .
H4A H 0.0735 0.3479 -0.0275 0.052 Uiso 1 1 calc R . .
H4B H -0.0187 0.3911 -0.0604 0.052 Uiso 1 1 calc R . .
C5 C -0.0151(4) 0.2446(5) -0.0378(4) 0.0506(17) Uani 1 1 d . . .
H5A H -0.0170 0.2206 -0.0854 0.061 Uiso 1 1 calc R . .
H5B H 0.0207 0.2007 0.0028 0.061 Uiso 1 1 calc R . .
C6 C -0.1442(6) 0.1574(6) -0.0628(5) 0.088(3) Uani 1 1 d . . .
H6A H -0.1896 0.1599 -0.0470 0.106 Uiso 1 1 calc R . .
H6B H -0.1066 0.1038 -0.0355 0.106 Uiso 1 1 calc R . .
C7 C -0.1799(7) 0.1370(7) -0.1426(5) 0.092(3) Uiso 1 1 d . . .
H7A H -0.2162 0.0794 -0.1539 0.111 Uiso 1 1 calc R . .
H7B H -0.1348 0.1232 -0.1576 0.111 Uiso 1 1 calc R . .
C8 C -0.3160(7) 0.2485(7) -0.2109(5) 0.087(3) Uani 1 1 d . . .
H8 H -0.3565 0.2118 -0.2032 0.105 Uiso 1 1 calc R . .
C9 C -0.3284(5) 0.3355(6) -0.2473(4) 0.059(2) Uani 1 1 d . . .
H9 H -0.3800 0.3686 -0.2710 0.070 Uiso 1 1 calc R . .
C10 C -0.1967(5) 0.2984(5) -0.2088(4) 0.068(2) Uani 1 1 d . . .
H10 H -0.1399 0.3008 -0.2000 0.082 Uiso 1 1 calc R . .
C11 C 0.4174(5) 0.3617(5) 0.7952(4) 0.064(2) Uani 1 1 d . . .
H11 H 0.4238 0.3122 0.8302 0.076 Uiso 1 1 calc R . .
C12 C 0.3845(5) 0.4387(5) 0.6922(4) 0.0543(18) Uani 1 1 d . . .
H12 H 0.3627 0.4533 0.6405 0.065 Uiso 1 1 calc R . .
C13 C 0.4239(4) 0.5029(5) 0.7483(4) 0.0514(17) Uani 1 1 d . . .
H13 H 0.4350 0.5686 0.7428 0.062 Uiso 1 1 calc R . .
C14 C 0.4839(5) 0.4978(6) 0.8907(4) 0.069(2) Uani 1 1 d . . .
H14A H 0.5389 0.5250 0.9000 0.083 Uiso 1 1 calc R . .
H14B H 0.4929 0.4469 0.9283 0.083 Uiso 1 1 calc R . .
C15 C 0.4294(6) 0.5771(6) 0.8991(4) 0.070(2) Uani 1 1 d . . .
H15A H 0.4595 0.6108 0.9475 0.085 Uiso 1 1 calc R . .
H15B H 0.4147 0.6248 0.8583 0.085 Uiso 1 1 calc R . .
C16 C 0.2912(7) 0.6000(8) 0.8807(5) 0.092(3) Uani 1 1 d . . .
H16A H 0.2720 0.6259 0.8295 0.110 Uiso 1 1 calc R . .
H16B H 0.3113 0.6543 0.9166 0.110 Uiso 1 1 calc R . .
C17 C 0.2187(5) 0.5458(7) 0.8887(4) 0.083(3) Uani 1 1 d . . .
H17A H 0.1696 0.5886 0.8734 0.100 Uiso 1 1 calc R . .
H17B H 0.2024 0.4883 0.8560 0.100 Uiso 1 1 calc R . .
C18 C 0.2645(5) 0.5758(6) 1.0288(5) 0.066(2) Uani 1 1 d . . .
H18 H 0.2556 0.6434 1.0273 0.079 Uiso 1 1 calc R . .
C19 C 0.2970(5) 0.5184(5) 1.0913(4) 0.0561(18) Uani 1 1 d . . .
H19 H 0.3152 0.5405 1.1411 0.067 Uiso 1 1 calc R . .
C20 C 0.2679(4) 0.4244(5) 0.9955(3) 0.0418(15) Uani 1 1 d . . .
H20 H 0.2610 0.3691 0.9653 0.050 Uiso 1 1 calc R . .
C21 C 0.0642(3) 0.5420(4) 0.3402(3) 0.0262(11) Uani 1 1 d . . .
C22 C -0.1750(3) 0.6594(4) 0.3961(3) 0.0244(11) Uani 1 1 d . . .
C23 C -0.1522(3) 0.7753(4) 0.1589(3) 0.0232(10) Uani 1 1 d . . .
C24 C -0.0188(3) 0.5969(4) 0.3153(2) 0.0221(10) Uani 1 1 d . . .
C25 C -0.0631(3) 0.5949(4) 0.3599(3) 0.0242(10) Uani 1 1 d . . .
H25 H -0.0446 0.5540 0.4024 0.029 Uiso 1 1 calc R . .
C26 C -0.1343(3) 0.6528(4) 0.3417(3) 0.0221(10) Uani 1 1 d . . .
C27 C -0.1632(3) 0.7136(4) 0.2770(3) 0.0233(10) Uani 1 1 d . . .
H27 H -0.2098 0.7545 0.2658 0.028 Uiso 1 1 calc R . .
C28 C -0.1219(3) 0.7127(4) 0.2293(3) 0.0236(10) Uani 1 1 d . . .
C29 C -0.0495(3) 0.6544(4) 0.2495(3) 0.0250(11) Uani 1 1 d . . .
H29 H -0.0213 0.6539 0.2185 0.030 Uiso 1 1 calc R . .
C30 C 0.4094(3) 0.2932(4) 0.5468(3) 0.0268(11) Uani 1 1 d . . .
C31 C 0.3921(3) 0.3845(4) 0.2910(3) 0.0241(10) Uani 1 1 d . . .
C32 C 0.6612(3) 0.4487(4) 0.5297(3) 0.0252(11) Uani 1 1 d . . .
C33 C 0.4503(3) 0.3348(4) 0.4996(3) 0.0236(10) Uani 1 1 d . . .
C34 C 0.4032(3) 0.3460(4) 0.4211(3) 0.0232(10) Uani 1 1 d . . .
H34 H 0.3459 0.3292 0.3981 0.028 Uiso 1 1 calc R . .
C35 C 0.4417(3) 0.3821(4) 0.3770(3) 0.0227(10) Uani 1 1 d . . .
C36 C 0.5270(3) 0.4109(4) 0.4117(3) 0.0234(10) Uani 1 1 d . . .
H36 H 0.5530 0.4337 0.3821 0.028 Uiso 1 1 calc R . .
C37 C 0.5729(3) 0.4055(4) 0.4906(3) 0.0220(10) Uani 1 1 d . . .
C38 C 0.5351(3) 0.3651(4) 0.5334(3) 0.0253(11) Uani 1 1 d . . .
H38 H 0.5668 0.3580 0.5858 0.030 Uiso 1 1 calc R . .
N1 N 0.1062(3) 0.4460(3) 0.1690(2) 0.0291(10) Uani 1 1 d . . .
N2 N 0.0373(3) 0.3837(4) 0.0538(2) 0.0361(11) Uani 1 1 d . . .
N3 N -0.2313(6) 0.2241(5) -0.1871(4) 0.094(3) Uani 1 1 d . . .
N4 N -0.2520(3) 0.3674(4) -0.2438(3) 0.0434(13) Uani 1 1 d . . .
N5 N 0.3808(3) 0.3492(4) 0.7211(3) 0.0447(13) Uani 1 1 d . . .
N6 N 0.4446(3) 0.4548(4) 0.8146(3) 0.0436(12) Uani 1 1 d . . .
N7 N 0.2474(3) 0.5158(5) 0.9689(3) 0.0510(14) Uani 1 1 d . . .
N8 N 0.2991(3) 0.4229(4) 1.0704(3) 0.0368(11) Uani 1 1 d . . .
O1 O 0.1068(2) 0.5599(3) 0.3037(2) 0.0378(9) Uani 1 1 d . . .
O2 O 0.0855(2) 0.4866(3) 0.3969(2) 0.0407(10) Uani 1 1 d . . .
O3 O -0.1668(2) 0.5861(3) 0.43846(19) 0.0304(8) Uani 1 1 d . . .
O4 O -0.2114(2) 0.7378(3) 0.3979(2) 0.0329(9) Uani 1 1 d . . .
O5 O -0.2002(2) 0.8487(3) 0.15302(18) 0.0242(7) Uani 1 1 d . . .
O6 O -0.1304(2) 0.7556(3) 0.1074(2) 0.0335(9) Uani 1 1 d . . .
O7 O 0.3294(2) 0.2956(3) 0.5219(2) 0.0305(8) Uani 1 1 d . . .
O8 O 0.4566(2) 0.2552(3) 0.6101(2) 0.0402(10) Uani 1 1 d . . .
O9 O 0.3128(2) 0.3975(3) 0.26076(18) 0.0319(8) Uani 1 1 d . . .
O10 O 0.4333(2) 0.3683(3) 0.25304(19) 0.0356(9) Uani 1 1 d . . .
O11 O 0.6935(2) 0.4513(3) 0.6005(2) 0.0416(10) Uani 1 1 d . . .
O12 O 0.6941(2) 0.4820(3) 0.4888(2) 0.0356(9) Uani 1 1 d . . .
O13 O -0.0981(3) 0.2468(3) -0.0422(2) 0.0516(12) Uani 1 1 d . . .
O14 O 0.3556(4) 0.5319(4) 0.8961(4) 0.0784(17) Uani 1 1 d . . .
O1W O 0.1830(10) 0.7703(10) 0.9070(9) 0.107(5) Uani 0.50 1 d PD . .
H1A H 0.210(11) 0.772(19) 0.879(10) 0.161 Uiso 0.50 1 d PD . .
H1B H 0.131(4) 0.758(19) 0.878(10) 0.161 Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cd1 O3 94.73(14) 3_666 3_566 ?
O12 Cd1 O2 102.73(15) 3_666 . ?
O3 Cd1 O2 84.71(13) 3_566 . ?
O12 Cd1 O5 106.55(12) 3_666 2_545 ?
O3 Cd1 O5 158.25(12) 3_566 2_545 ?
O2 Cd1 O5 86.25(13) . 2_545 ?
O12 Cd1 O7 81.73(14) 3_666 . ?
O3 Cd1 O7 102.46(13) 3_566 . ?
O2 Cd1 O7 171.34(14) . . ?
O5 Cd1 O7 85.35(12) 2_545 . ?
O12 Cd1 O6 158.33(13) 3_666 2_545 ?
O3 Cd1 O6 105.67(13) 3_566 2_545 ?
O2 Cd1 O6 86.63(15) . 2_545 ?
O5 Cd1 O6 54.00(11) 2_545 2_545 ?
O7 Cd1 O6 86.72(13) . 2_545 ?
O4 Cd2 N8 88.06(15) 3_566 4_565 ?
O4 Cd2 O10 129.93(13) 3_566 4_566 ?
N8 Cd2 O10 96.37(16) 4_565 4_566 ?
O4 Cd2 N5 85.43(17) 3_566 . ?
N8 Cd2 N5 172.24(18) 4_565 . ?
O10 Cd2 N5 84.63(16) 4_566 . ?
O4 Cd2 O8 132.95(13) 3_566 . ?
N8 Cd2 O8 98.58(16) 4_565 . ?
O10 Cd2 O8 95.76(13) 4_566 . ?
N5 Cd2 O8 88.96(17) . . ?
O4 Cd2 O7 81.01(12) 3_566 . ?
N8 Cd2 O7 84.65(15) 4_565 . ?
O10 Cd2 O7 149.03(12) 4_566 . ?
N5 Cd2 O7 98.47(15) . . ?
O8 Cd2 O7 53.73(11) . . ?
O11 Cd3 O1 88.03(15) 3_666 . ?
O11 Cd3 N1 170.96(16) 3_666 . ?
O1 Cd3 N1 83.27(15) . . ?
O11 Cd3 N4 81.41(16) 3_666 3_565 ?
O1 Cd3 N4 94.45(18) . 3_565 ?
N1 Cd3 N4 96.78(16) . 3_565 ?
O11 Cd3 O9 96.85(14) 3_666 . ?
O1 Cd3 O9 172.17(14) . . ?
N1 Cd3 O9 92.06(14) . . ?
N4 Cd3 O9 92.34(17) 3_565 . ?
O11 Cd3 O5 87.98(13) 3_666 2_545 ?
O1 Cd3 O5 88.52(13) . 2_545 ?
N1 Cd3 O5 94.23(14) . 2_545 ?
N4 Cd3 O5 168.86(14) 3_565 2_545 ?
O9 Cd3 O5 85.55(13) . 2_545 ?
N1 C1 N2 111.5(5) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N1 110.4(5) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C2 C3 N2 105.8(5) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
N2 C4 C5 113.5(5) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O13 C5 C4 108.6(5) . . ?
O13 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
O13 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
O13 C6 C7 113.7(8) . . ?
O13 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
O13 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 N3 109.9(8) . . ?
C6 C7 H7A 109.7 . . ?
N3 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
N3 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 N3 106.8(7) . . ?
C9 C8 H8 126.6 . . ?
N3 C8 H8 126.6 . . ?
C8 C9 N4 108.6(8) . . ?
C8 C9 H9 125.7 . . ?
N4 C9 H9 125.7 . . ?
N4 C10 N3 111.9(8) . . ?
N4 C10 H10 124.1 . . ?
N3 C10 H10 124.1 . . ?
N5 C11 N6 112.0(6) . . ?
N5 C11 H11 124.0 . . ?
N6 C11 H11 124.0 . . ?
C13 C12 N5 110.5(6) . . ?
C13 C12 H12 124.8 . . ?
N5 C12 H12 124.8 . . ?
C12 C13 N6 107.1(6) . . ?
C12 C13 H13 126.4 . . ?
N6 C13 H13 126.4 . . ?
N6 C14 C15 111.2(6) . . ?
N6 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N6 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
O14 C15 C14 107.3(7) . . ?
O14 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O14 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O14 C16 C17 106.6(7) . . ?
O14 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O14 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N7 C17 C16 109.0(7) . . ?
N7 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N7 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 N7 106.3(6) . . ?
C19 C18 H18 126.8 . . ?
N7 C18 H18 126.8 . . ?
C18 C19 N8 109.7(6) . . ?
C18 C19 H19 125.2 . . ?
N8 C19 H19 125.2 . . ?
N8 C20 N7 110.9(6) . . ?
N8 C20 H20 124.5 . . ?
N7 C20 H20 124.5 . . ?
O2 C21 O1 126.4(5) . . ?
O2 C21 C24 117.1(4) . . ?
O1 C21 C24 116.5(4) . . ?
O4 C22 O3 124.6(4) . . ?
O4 C22 C26 118.1(4) . . ?
O3 C22 C26 117.2(4) . . ?
O6 C23 O5 121.0(4) . . ?
O6 C23 C28 120.3(4) . . ?
O5 C23 C28 118.8(4) . . ?
C25 C24 C29 119.3(4) . . ?
C25 C24 C21 120.5(4) . . ?
C29 C24 C21 120.1(4) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 C22 119.9(4) . . ?
C27 C26 C22 119.9(4) . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 C23 119.6(4) . . ?
C27 C28 C23 121.5(4) . . ?
C24 C29 C28 121.0(4) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
O8 C30 O7 122.0(5) . . ?
O8 C30 C33 118.2(4) . . ?
O7 C30 C33 119.8(4) . . ?
O10 C31 O9 123.1(4) . . ?
O10 C31 C35 116.7(4) . . ?
O9 C31 C35 120.2(4) . . ?
O11 C32 O12 125.7(5) . . ?
O11 C32 C37 116.2(4) . . ?
O12 C32 C37 118.1(4) . . ?
C34 C33 C38 118.9(4) . . ?
C34 C33 C30 120.2(4) . . ?
C38 C33 C30 120.9(4) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 C31 119.5(4) . . ?
C36 C35 C31 120.3(4) . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C32 120.1(4) . . ?
C36 C37 C32 120.4(4) . . ?
C37 C38 C33 121.3(4) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C1 N1 C2 105.1(4) . . ?
C1 N1 Cd3 127.8(3) . . ?
C2 N1 Cd3 126.5(4) . . ?
C1 N2 C3 107.3(5) . . ?
C1 N2 C4 125.9(5) . . ?
C3 N2 C4 126.7(5) . . ?
C10 N3 C8 106.2(7) . . ?
C10 N3 C7 122.4(9) . . ?
C8 N3 C7 131.4(8) . . ?
C10 N4 C9 106.4(6) . . ?
C10 N4 Cd3 122.0(5) . 3_565 ?
C9 N4 Cd3 131.6(5) . 3_565 ?
C11 N5 C12 104.6(6) . . ?
C11 N5 Cd2 133.4(5) . . ?
C12 N5 Cd2 120.0(4) . . ?
C11 N6 C13 105.8(5) . . ?
C11 N6 C14 128.0(6) . . ?
C13 N6 C14 126.2(6) . . ?
C20 N7 C18 107.8(5) . . ?
C20 N7 C17 125.4(7) . . ?
C18 N7 C17 126.5(7) . . ?
C20 N8 C19 105.3(5) . . ?
C20 N8 Cd2 125.1(4) . 4_566 ?
C19 N8 Cd2 129.6(4) . 4_566 ?
C21 O1 Cd3 138.2(4) . . ?
C21 O2 Cd1 132.7(3) . . ?
C22 O3 Cd1 118.9(3) . 3_566 ?
C22 O4 Cd2 135.5(3) . 3_566 ?
C23 O5 Cd3 143.8(3) . 2 ?
C23 O5 Cd1 93.6(3) . 2 ?
Cd3 O5 Cd1 107.67(13) 2 2 ?
C23 O6 Cd1 91.4(3) . 2 ?
C30 O7 Cd1 144.2(3) . . ?
C30 O7 Cd2 87.8(3) . . ?
Cd1 O7 Cd2 114.13(13) . . ?
C30 O8 Cd2 96.5(3) . . ?
C31 O9 Cd3 137.8(3) . . ?
C31 O10 Cd2 108.8(3) . 4_565 ?
C32 O11 Cd3 153.2(4) . 3_666 ?
C32 O12 Cd1 120.2(3) . 3_666 ?
C6 O13 C5 116.1(6) . . ?
C16 O14 C15 111.2(7) . . ?
H1A O1W H1B 107(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O12 2.247(4) 3_666 ?
Cd1 O3 2.250(3) 3_566 ?
Cd1 O2 2.278(4) . ?
Cd1 O5 2.385(3) 2_545 ?
Cd1 O7 2.403(3) . ?
Cd1 O6 2.450(4) 2_545 ?
Cd2 O4 2.261(4) 3_566 ?
Cd2 N8 2.262(5) 4_565 ?
Cd2 O10 2.275(4) 4_566 ?
Cd2 N5 2.295(5) . ?
Cd2 O8 2.341(4) . ?
Cd2 O7 2.525(4) . ?
Cd3 O11 2.267(3) 3_666 ?
Cd3 O1 2.285(4) . ?
Cd3 N1 2.293(4) . ?
Cd3 N4 2.304(5) 3_565 ?
Cd3 O9 2.322(4) . ?
Cd3 O5 2.337(3) 2_545 ?
C1 N1 1.322(7) . ?
C1 N2 1.342(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(8) . ?
C2 N1 1.362(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.362(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.468(7) . ?
C4 C5 1.502(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O13 1.415(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O13 1.415(8) . ?
C6 C7 1.427(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.510(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.348(11) . ?
C8 N3 1.385(13) . ?
C8 H8 0.9300 . ?
C9 N4 1.376(9) . ?
C9 H9 0.9300 . ?
C10 N4 1.305(9) . ?
C10 N3 1.337(10) . ?
C10 H10 0.9300 . ?
C11 N5 1.311(8) . ?
C11 N6 1.346(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.331(9) . ?
C12 N5 1.354(8) . ?
C12 H12 0.9300 . ?
C13 N6 1.349(8) . ?
C13 H13 0.9300 . ?
C14 N6 1.458(8) . ?
C14 C15 1.492(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O14 1.406(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O14 1.386(11) . ?
C16 C17 1.531(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N7 1.474(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.344(10) . ?
C18 N7 1.346(9) . ?
C18 H18 0.9300 . ?
C19 N8 1.365(8) . ?
C19 H19 0.9300 . ?
C20 N8 1.316(7) . ?
C20 N7 1.333(8) . ?
C20 H20 0.9300 . ?
C21 O2 1.253(6) . ?
C21 O1 1.258(6) . ?
C21 C24 1.511(6) . ?
C22 O4 1.249(6) . ?
C22 O3 1.261(6) . ?
C22 C26 1.514(6) . ?
C23 O6 1.247(6) . ?
C23 O5 1.276(6) . ?
C23 C28 1.501(7) . ?
C24 C25 1.392(6) . ?
C24 C29 1.393(6) . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(7) . ?
C27 C28 1.402(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(7) . ?
C29 H29 0.9300 . ?
C30 O8 1.257(6) . ?
C30 O7 1.265(6) . ?
C30 C33 1.499(7) . ?
C31 O10 1.255(6) . ?
C31 O9 1.261(6) . ?
C31 C35 1.515(6) . ?
C32 O11 1.242(6) . ?
C32 O12 1.253(6) . ?
C32 C37 1.511(6) . ?
C33 C34 1.394(6) . ?
C33 C38 1.397(7) . ?
C34 C35 1.391(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(6) . ?
C36 C37 1.393(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9300 . ?
N4 Cd3 2.304(5) 3_565 ?
N8 Cd2 2.262(5) 4_566 ?
O3 Cd1 2.250(3) 3_566 ?
O4 Cd2 2.261(4) 3_566 ?
O5 Cd3 2.337(3) 2 ?
O5 Cd1 2.385(3) 2 ?
O6 Cd1 2.450(4) 2 ?
O10 Cd2 2.275(4) 4_565 ?
O11 Cd3 2.267(3) 3_666 ?
O12 Cd1 2.247(4) 3_666 ?
O1W H1A 0.86(3) . ?
O1W H1B 0.86(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.0(9) . . . . ?
N2 C4 C5 O13 67.8(6) . . . . ?
O13 C6 C7 N3 -52.5(12) . . . . ?
N3 C8 C9 N4 -2.4(9) . . . . ?
N5 C12 C13 N6 -1.2(9) . . . . ?
N6 C14 C15 O14 67.3(8) . . . . ?
O14 C16 C17 N7 65.5(10) . . . . ?
N7 C18 C19 N8 -0.8(9) . . . . ?
O2 C21 C24 C25 7.9(7) . . . . ?
O1 C21 C24 C25 -169.1(5) . . . . ?
O2 C21 C24 C29 -175.4(5) . . . . ?
O1 C21 C24 C29 7.6(7) . . . . ?
C29 C24 C25 C26 -3.3(8) . . . . ?
C21 C24 C25 C26 173.4(5) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C24 C25 C26 C22 -172.2(5) . . . . ?
O4 C22 C26 C25 149.1(5) . . . . ?
O3 C22 C26 C25 -28.3(7) . . . . ?
O4 C22 C26 C27 -23.9(7) . . . . ?
O3 C22 C26 C27 158.7(5) . . . . ?
C25 C26 C27 C28 2.5(7) . . . . ?
C22 C26 C27 C28 175.6(4) . . . . ?
C26 C27 C28 C29 -3.3(7) . . . . ?
C26 C27 C28 C23 178.8(4) . . . . ?
O6 C23 C28 C29 21.0(7) . . . . ?
O5 C23 C28 C29 -158.8(5) . . . . ?
O6 C23 C28 C27 -161.0(5) . . . . ?
O5 C23 C28 C27 19.2(7) . . . . ?
C25 C24 C29 C28 2.5(8) . . . . ?
C21 C24 C29 C28 -174.2(5) . . . . ?
C27 C28 C29 C24 0.7(8) . . . . ?
C23 C28 C29 C24 178.7(5) . . . . ?
O8 C30 C33 C34 157.7(5) . . . . ?
O7 C30 C33 C34 -21.2(7) . . . . ?
O8 C30 C33 C38 -23.9(7) . . . . ?
O7 C30 C33 C38 157.3(5) . . . . ?
C38 C33 C34 C35 3.2(7) . . . . ?
C30 C33 C34 C35 -178.3(5) . . . . ?
C33 C34 C35 C36 -2.4(7) . . . . ?
C33 C34 C35 C31 174.1(5) . . . . ?
O10 C31 C35 C34 -144.8(5) . . . . ?
O9 C31 C35 C34 31.8(7) . . . . ?
O10 C31 C35 C36 31.7(7) . . . . ?
O9 C31 C35 C36 -151.7(5) . . . . ?
C34 C35 C36 C37 -1.4(7) . . . . ?
C31 C35 C36 C37 -177.9(5) . . . . ?
C35 C36 C37 C38 4.4(7) . . . . ?
C35 C36 C37 C32 -171.9(5) . . . . ?
O11 C32 C37 C38 -4.7(7) . . . . ?
O12 C32 C37 C38 178.0(5) . . . . ?
O11 C32 C37 C36 171.6(5) . . . . ?
O12 C32 C37 C36 -5.7(7) . . . . ?
C36 C37 C38 C33 -3.7(7) . . . . ?
C32 C37 C38 C33 172.7(5) . . . . ?
C34 C33 C38 C37 -0.2(7) . . . . ?
C30 C33 C38 C37 -178.7(5) . . . . ?
N2 C1 N1 C2 0.3(7) . . . . ?
N2 C1 N1 Cd3 171.2(4) . . . . ?
C3 C2 N1 C1 -0.8(8) . . . . ?
C3 C2 N1 Cd3 -171.9(5) . . . . ?
O1 Cd3 N1 C1 163.8(5) . . . . ?
N4 Cd3 N1 C1 70.1(5) 3_565 . . . ?
O9 Cd3 N1 C1 -22.5(5) . . . . ?
O5 Cd3 N1 C1 -108.2(5) 2_545 . . . ?
O1 Cd3 N1 C2 -27.1(5) . . . . ?
N4 Cd3 N1 C2 -120.8(5) 3_565 . . . ?
O9 Cd3 N1 C2 146.6(5) . . . . ?
O5 Cd3 N1 C2 60.9(5) 2_545 . . . ?
N1 C1 N2 C3 0.3(7) . . . . ?
N1 C1 N2 C4 178.6(5) . . . . ?
C2 C3 N2 C1 -0.8(8) . . . . ?
C2 C3 N2 C4 -179.1(6) . . . . ?
C5 C4 N2 C1 122.8(6) . . . . ?
C5 C4 N2 C3 -59.3(8) . . . . ?
N4 C10 N3 C8 0.2(9) . . . . ?
N4 C10 N3 C7 -177.5(7) . . . . ?
C9 C8 N3 C10 1.4(9) . . . . ?
C9 C8 N3 C7 178.8(8) . . . . ?
C6 C7 N3 C10 87.9(11) . . . . ?
C6 C7 N3 C8 -89.2(11) . . . . ?
N3 C10 N4 C9 -1.7(8) . . . . ?
N3 C10 N4 Cd3 176.8(5) . . . 3_565 ?
C8 C9 N4 C10 2.5(8) . . . . ?
C8 C9 N4 Cd3 -175.7(5) . . . 3_565 ?
N6 C11 N5 C12 -0.4(9) . . . . ?
N6 C11 N5 Cd2 162.7(5) . . . . ?
C13 C12 N5 C11 1.0(9) . . . . ?
C13 C12 N5 Cd2 -164.9(5) . . . . ?
O4 Cd2 N5 C11 118.6(7) 3_566 . . . ?
O10 Cd2 N5 C11 -12.3(7) 4_566 . . . ?
O8 Cd2 N5 C11 -108.1(7) . . . . ?
O7 Cd2 N5 C11 -161.2(7) . . . . ?
O4 Cd2 N5 C12 -80.4(5) 3_566 . . . ?
O10 Cd2 N5 C12 148.8(5) 4_566 . . . ?
O8 Cd2 N5 C12 52.9(5) . . . . ?
O7 Cd2 N5 C12 -0.2(5) . . . . ?
N5 C11 N6 C13 -0.3(9) . . . . ?
N5 C11 N6 C14 176.5(7) . . . . ?
C12 C13 N6 C11 0.9(8) . . . . ?
C12 C13 N6 C14 -175.9(7) . . . . ?
C15 C14 N6 C11 -116.0(9) . . . . ?
C15 C14 N6 C13 60.1(10) . . . . ?
N8 C20 N7 C18 -1.2(8) . . . . ?
N8 C20 N7 C17 173.7(6) . . . . ?
C19 C18 N7 C20 1.2(8) . . . . ?
C19 C18 N7 C17 -173.6(7) . . . . ?
C16 C17 N7 C20 -105.4(9) . . . . ?
C16 C17 N7 C18 68.5(11) . . . . ?
N7 C20 N8 C19 0.7(7) . . . . ?
N7 C20 N8 Cd2 -177.7(4) . . . 4_566 ?
C18 C19 N8 C20 0.1(8) . . . . ?
C18 C19 N8 Cd2 178.4(5) . . . 4_566 ?
O2 C21 O1 Cd3 21.7(9) . . . . ?
C24 C21 O1 Cd3 -161.7(4) . . . . ?
O11 Cd3 O1 C21 -79.1(5) 3_666 . . . ?
N1 Cd3 O1 C21 103.3(5) . . . . ?
N4 Cd3 O1 C21 -160.4(5) 3_565 . . . ?
O5 Cd3 O1 C21 8.9(5) 2_545 . . . ?
O1 C21 O2 Cd1 3.9(9) . . . . ?
C24 C21 O2 Cd1 -172.8(3) . . . . ?
O12 Cd1 O2 C21 60.4(5) 3_666 . . . ?
O3 Cd1 O2 C21 154.1(5) 3_566 . . . ?
O5 Cd1 O2 C21 -45.7(5) 2_545 . . . ?
O6 Cd1 O2 C21 -99.8(5) 2_545 . . . ?
O4 C22 O3 Cd1 -7.3(7) . . . 3_566 ?
C26 C22 O3 Cd1 169.9(3) . . . 3_566 ?
O3 C22 O4 Cd2 -76.8(7) . . . 3_566 ?
C26 C22 O4 Cd2 106.0(5) . . . 3_566 ?
O6 C23 O5 Cd3 -129.3(5) . . . 2 ?
C28 C23 O5 Cd3 50.6(7) . . . 2 ?
O6 C23 O5 Cd1 -2.3(5) . . . 2 ?
C28 C23 O5 Cd1 177.6(4) . . . 2 ?
O5 C23 O6 Cd1 2.2(5) . . . 2 ?
C28 C23 O6 Cd1 -177.6(4) . . . 2 ?
O8 C30 O7 Cd1 131.6(5) . . . . ?
C33 C30 O7 Cd1 -49.5(8) . . . . ?
O8 C30 O7 Cd2 1.4(5) . . . . ?
C33 C30 O7 Cd2 -179.8(4) . . . . ?
O12 Cd1 O7 C30 -17.0(6) 3_666 . . . ?
O3 Cd1 O7 C30 -110.1(6) 3_566 . . . ?
O5 Cd1 O7 C30 90.5(6) 2_545 . . . ?
O6 Cd1 O7 C30 144.6(6) 2_545 . . . ?
O12 Cd1 O7 Cd2 106.23(17) 3_666 . . . ?
O3 Cd1 O7 Cd2 13.18(18) 3_566 . . . ?
O5 Cd1 O7 Cd2 -146.27(16) 2_545 . . . ?
O6 Cd1 O7 Cd2 -92.15(15) 2_545 . . . ?
O4 Cd2 O7 C30 165.6(3) 3_566 . . . ?
N8 Cd2 O7 C30 -105.6(3) 4_565 . . . ?
O10 Cd2 O7 C30 -12.1(4) 4_566 . . . ?
N5 Cd2 O7 C30 81.6(3) . . . . ?
O8 Cd2 O7 C30 -0.8(3) . . . . ?
O4 Cd2 O7 Cd1 14.88(16) 3_566 . . . ?
N8 Cd2 O7 Cd1 103.75(18) 4_565 . . . ?
O10 Cd2 O7 Cd1 -162.8(2) 4_566 . . . ?
N5 Cd2 O7 Cd1 -69.1(2) . . . . ?
O8 Cd2 O7 Cd1 -151.5(2) . . . . ?
O7 C30 O8 Cd2 -1.5(6) . . . . ?
C33 C30 O8 Cd2 179.6(4) . . . . ?
O4 Cd2 O8 C30 -17.7(4) 3_566 . . . ?
N8 Cd2 O8 C30 77.7(3) 4_565 . . . ?
O10 Cd2 O8 C30 175.0(3) 4_566 . . . ?
N5 Cd2 O8 C30 -100.5(3) . . . . ?
O7 Cd2 O8 C30 0.8(3) . . . . ?
O10 C31 O9 Cd3 -146.4(4) . . . . ?
C35 C31 O9 Cd3 37.2(7) . . . . ?
O11 Cd3 O9 C31 -6.4(5) 3_666 . . . ?
N1 Cd3 O9 C31 172.1(5) . . . . ?
N4 Cd3 O9 C31 75.2(5) 3_565 . . . ?
O5 Cd3 O9 C31 -93.9(5) 2_545 . . . ?
O9 C31 O10 Cd2 -30.3(6) . . . 4_565 ?
C35 C31 O10 Cd2 146.2(4) . . . 4_565 ?
O12 C32 O11 Cd3 19.7(13) . . . 3_666 ?
C37 C32 O11 Cd3 -157.4(6) . . . 3_666 ?
O11 C32 O12 Cd1 -23.0(7) . . . 3_666 ?
C37 C32 O12 Cd1 154.0(3) . . . 3_666 ?
C7 C6 O13 C5 -78.5(10) . . . . ?
C4 C5 O13 C6 175.0(5) . . . . ?
C17 C16 O14 C15 -173.0(7) . . . . ?
C14 C15 O14 C16 -162.2(7) . . . . ?
