#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205141.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_7205141
loop_
_publ_author_name
'Wang, Hailong'
'Wang, Kang'
'Sun, Daofeng'
'Ni, Zhong-Hai'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, crystal structures, and luminescent properties of Cd(ii)
 coordination polymers assembled from asymmetric semi-rigid V-shaped
 multicarboxylate ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              279
_journal_paper_doi               10.1039/c0ce00098a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C54 H36 Cd3 N4 O17'
_chemical_formula_weight         1350.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 118.5460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0039(5)
_cell_length_b                   28.8677(11)
_cell_length_c                   13.6293(5)
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.21
_cell_volume                     4840.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            12013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                5369
_reflns_number_total             5519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00098A.TXT
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7205141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
C1 C 1.3252(3) 0.12627(15) 0.9805(4) 0.0273(9) Uani 1 1 d . . .
C2 C 1.2278(3) 0.11631(16) 0.8839(4) 0.0329(10) Uani 1 1 d . . .
C3 C 1.2121(4) 0.1317(2) 0.7816(4) 0.0465(13) Uani 1 1 d . . .
H3 H 1.1477 0.1248 0.7174 0.056 Uiso 1 1 calc R . .
C4 C 1.2924(5) 0.1576(2) 0.7737(5) 0.0562(15) Uani 1 1 d . . .
H4 H 1.2827 0.1669 0.7042 0.067 Uiso 1 1 calc R . .
C5 C 1.3862(4) 0.16930(18) 0.8695(5) 0.0450(13) Uani 1 1 d . . .
H5 H 1.4381 0.1881 0.8655 0.054 Uiso 1 1 calc R . .
C6 C 1.4019(3) 0.15295(16) 0.9706(4) 0.0313(10) Uani 1 1 d . . .
C7 C 1.3473(3) 0.10818(16) 1.0935(4) 0.0295(10) Uani 1 1 d . . .
C8 C 1.1322(4) 0.09526(16) 0.8915(4) 0.0354(11) Uani 1 1 d . . .
C9 C 1.5065(4) 0.20042(15) 1.1310(4) 0.0297(10) Uani 1 1 d . . .
C10 C 1.6079(4) 0.21097(17) 1.2165(4) 0.0363(11) Uani 1 1 d . . .
H10 H 1.6689 0.1955 1.2227 0.044 Uiso 1 1 calc R . .
C11 C 1.6187(4) 0.24449(17) 1.2928(4) 0.0350(10) Uani 1 1 d . . .
H11 H 1.6871 0.2514 1.3513 0.042 Uiso 1 1 calc R . .
C12 C 1.5276(4) 0.26818(15) 1.2831(4) 0.0310(10) Uani 1 1 d . . .
C13 C 1.4285(4) 0.25868(15) 1.1952(4) 0.0314(10) Uani 1 1 d . . .
H13 H 1.3680 0.2748 1.1878 0.038 Uiso 1 1 calc R . .
C14 C 1.4158(3) 0.22565(15) 1.1165(4) 0.0317(10) Uani 1 1 d . . .
H14 H 1.3480 0.2203 1.0551 0.038 Uiso 1 1 calc R . .
C15 C 1.5383(4) 0.30100(15) 1.3740(4) 0.0318(10) Uani 1 1 d . . .
C16 C 1.1248(3) 0.13222(14) 1.3548(4) 0.0282(9) Uani 1 1 d . . .
C17 C 1.0212(3) 0.13947(14) 1.2636(4) 0.0277(9) Uani 1 1 d . . .
C18 C 0.9470(4) 0.16595(15) 1.2811(4) 0.0332(11) Uani 1 1 d . . .
C19 C 0.9747(4) 0.18459(17) 1.3845(4) 0.0405(11) Uani 1 1 d . . .
H19 H 0.9243 0.2023 1.3943 0.049 Uiso 1 1 calc R . .
C20 C 1.0768(5) 0.17707(18) 1.4735(4) 0.0434(12) Uani 1 1 d . . .
H20 H 1.0954 0.1896 1.5432 0.052 Uiso 1 1 calc R . .
C21 C 1.1507(4) 0.15090(18) 1.4583(4) 0.0406(11) Uani 1 1 d . . .
H21 H 1.2192 0.1456 1.5185 0.049 Uiso 1 1 calc R . .
C22 C 1.2103(4) 0.10557(15) 1.3411(4) 0.0331(11) Uani 1 1 d . . .
C23 C 0.9851(3) 0.11836(15) 1.1497(4) 0.0293(10) Uani 1 1 d . . .
C24 C 0.8173(4) 0.19851(15) 1.1054(4) 0.0307(10) Uani 1 1 d . . .
C25 C 0.7132(4) 0.19363(15) 1.0161(4) 0.0326(10) Uani 1 1 d . . .
H25 H 0.6630 0.1740 1.0212 0.039 Uiso 1 1 calc R . .
C26 C 0.6858(4) 0.21843(16) 0.9199(4) 0.0338(10) Uani 1 1 d . . .
H26 H 0.6163 0.2155 0.8596 0.041 Uiso 1 1 calc R . .
C27 C 0.7595(4) 0.24751(16) 0.9112(4) 0.0313(10) Uani 1 1 d . . .
C28 C 0.8610(4) 0.25316(15) 1.0037(4) 0.0339(10) Uani 1 1 d . . .
H28 H 0.9103 0.2736 0.9996 0.041 Uiso 1 1 calc R . .
C29 C 0.8907(4) 0.22916(17) 1.1018(4) 0.0360(11) Uani 1 1 d . . .
H29 H 0.9586 0.2336 1.1637 0.043 Uiso 1 1 calc R . .
C31 C 1.5393(4) 0.15086(17) 1.4143(5) 0.0432(12) Uani 1 1 d . . .
H31 H 1.4794 0.1699 1.3746 0.052 Uiso 1 1 calc R . .
C32 C 1.6411(5) 0.17150(17) 1.4834(5) 0.0489(14) Uani 1 1 d . . .
H32 H 1.6471 0.2035 1.4920 0.059 Uiso 1 1 calc R . .
C33 C 1.7291(4) 0.14440(18) 1.5366(5) 0.0462(13) Uani 1 1 d . . .
H33 H 1.7970 0.1578 1.5799 0.055 Uiso 1 1 calc R . .
C34 C 1.7193(4) 0.09557(16) 1.5273(4) 0.0334(11) Uani 1 1 d . . .
C35 C 1.8091(4) 0.06491(18) 1.5836(4) 0.0402(12) Uani 1 1 d . . .
H35 H 1.8784 0.0771 1.6267 0.048 Uiso 1 1 calc R . .
C36 C 1.7956(4) 0.01901(19) 1.5754(4) 0.0410(12) Uani 1 1 d . . .
H36 H 1.8557 -0.0002 1.6118 0.049 Uiso 1 1 calc R . .
C37 C 1.6895(4) -0.00109(16) 1.5112(4) 0.0347(10) Uani 1 1 d . . .
C38 C 1.6717(4) -0.04901(17) 1.5031(5) 0.0428(12) Uani 1 1 d . . .
H38 H 1.7299 -0.0694 1.5377 0.051 Uiso 1 1 calc R . .
C39 C 1.5683(5) -0.06553(17) 1.4439(5) 0.0455(12) Uani 1 1 d . . .
H39 H 1.5552 -0.0972 1.4393 0.055 Uiso 1 1 calc R . .
C40 C 1.4829(4) -0.03469(17) 1.3909(5) 0.0429(12) Uani 1 1 d . . .
H40 H 1.4128 -0.0464 1.3506 0.052 Uiso 1 1 calc R . .
C41 C 1.5987(3) 0.02797(15) 1.4537(4) 0.0271(9) Uani 1 1 d . . .
C42 C 1.6140(3) 0.07769(15) 1.4606(4) 0.0273(9) Uani 1 1 d . . .
C43 C 0.9655(5) -0.01126(17) 0.9253(5) 0.0478(13) Uani 1 1 d . . .
H43 H 1.0396 -0.0063 0.9700 0.057 Uiso 1 1 calc R . .
C44 C 0.9279(5) -0.05675(18) 0.8987(5) 0.0546(15) Uani 1 1 d . . .
H44 H 0.9763 -0.0814 0.9257 0.065 Uiso 1 1 calc R . .
C45 C 0.8203(5) -0.06464(19) 0.8334(5) 0.0548(15) Uani 1 1 d . . .
H45 H 0.7946 -0.0948 0.8146 0.066 Uiso 1 1 calc R . .
C46 C 0.7475(4) -0.02712(17) 0.7942(4) 0.0400(12) Uani 1 1 d . . .
C47 C 0.6333(5) -0.0322(2) 0.7254(5) 0.0501(15) Uani 1 1 d . . .
H47 H 0.6035 -0.0617 0.7070 0.060 Uiso 1 1 calc R . .
C48 C 0.5675(5) 0.0049(2) 0.6865(5) 0.0510(15) Uani 1 1 d . . .
H48 H 0.4930 0.0006 0.6428 0.061 Uiso 1 1 calc R . .
C49 C 0.6100(4) 0.0505(2) 0.7110(4) 0.0416(12) Uani 1 1 d . . .
C50 C 0.5450(4) 0.0916(2) 0.6691(5) 0.0544(15) Uani 1 1 d . . .
H50 H 0.4703 0.0891 0.6236 0.065 Uiso 1 1 calc R . .
C51 C 0.5921(5) 0.1338(2) 0.6956(5) 0.0564(15) Uani 1 1 d . . .
H51 H 0.5505 0.1605 0.6680 0.068 Uiso 1 1 calc R . .
C52 C 0.7030(5) 0.13671(19) 0.7644(5) 0.0460(13) Uani 1 1 d . . .
H52 H 0.7346 0.1660 0.7822 0.055 Uiso 1 1 calc R . .
C53 C 0.7222(4) 0.05763(16) 0.7813(4) 0.0305(10) Uani 1 1 d . . .
C54 C 0.7922(4) 0.01776(16) 0.8231(4) 0.0327(10) Uani 1 1 d . . .
C30 C 0.7308(4) 0.27280(16) 0.8044(4) 0.0340(10) Uiso 1 1 d . . .
N1 N 1.5258(3) 0.10519(12) 1.4036(3) 0.0327(8) Uani 1 1 d . . .
N2 N 1.4971(3) 0.01143(12) 1.3952(3) 0.0334(9) Uani 1 1 d . . .
N3 N 0.8997(3) 0.02507(13) 0.8892(3) 0.0338(9) Uani 1 1 d . . .
N4 N 0.7671(3) 0.09992(13) 0.8066(3) 0.0333(9) Uani 1 1 d . . .
O1 O 1.3765(3) 0.06661(11) 1.1178(3) 0.0442(9) Uani 1 1 d . . .
O2 O 1.3381(2) 0.13481(11) 1.1609(3) 0.0322(7) Uani 1 1 d . . .
O3 O 1.1352(3) 0.09600(11) 0.9852(3) 0.0384(8) Uani 1 1 d . . .
O4 O 1.0523(3) 0.08170(14) 0.8052(3) 0.0536(10) Uani 1 1 d . . .
O5 O 1.5009(3) 0.16299(11) 1.0656(3) 0.0367(8) Uani 1 1 d . . .
O6 O 1.6245(3) 0.29763(11) 1.4664(3) 0.0379(8) Uani 1 1 d . . .
O7 O 1.4606(3) 0.32814(11) 1.3510(3) 0.0441(9) Uani 1 1 d . . .
O8 O 1.2916(3) 0.08951(13) 1.4247(3) 0.0463(9) Uani 1 1 d . . .
O9 O 1.1983(3) 0.10132(10) 1.2432(3) 0.0329(7) Uani 1 1 d . . .
O10 O 1.0024(3) 0.14168(11) 1.0812(3) 0.0325(7) Uani 1 1 d . . .
O11 O 0.9385(3) 0.08034(13) 1.1269(3) 0.0473(9) Uani 1 1 d . . .
O12 O 0.8402(3) 0.17040(12) 1.1971(3) 0.0409(8) Uani 1 1 d . . .
O13 O 0.6465(3) 0.26221(14) 0.7172(3) 0.0522(10) Uani 1 1 d . . .
O14 O 0.7921(3) 0.30462(12) 0.8052(3) 0.0469(9) Uani 1 1 d . . .
O15 O 1.2612(3) 0.00135(14) 1.2233(4) 0.0725(14) Uani 1 1 d D . .
H15B H 1.1982 -0.0013 1.2171 0.109 Uiso 1 1 d RD . .
H15A H 1.2595 0.0205 1.1741 0.109 Uiso 1 1 d RD . .
Cd1 Cd 1.36399(2) 0.067416(11) 1.28883(3) 0.03289(9) Uani 1 1 d . . .
Cd2 Cd 0.95173(2) 0.101566(11) 0.92261(2) 0.03106(8) Uani 1 1 d . . .
Cd3 Cd 0.67527(2) 0.331389(10) 0.62831(2) 0.02688(8) Uani 1 1 d . . .
O16 O 1.2464(6) -0.0145(2) 1.0218(7) 0.133(3) Uani 1 1 d D . .
H16B H 1.2761 -0.0395 1.0171 0.200 Uiso 1 1 d RD . .
H16A H 1.2930 0.0073 1.0440 0.200 Uiso 1 1 d RD . .
O17 O 1.0758(5) 0.0035(2) 1.2281(8) 0.149(4) Uani 1 1 d D . .
H17A H 1.0712 -0.0183 1.2684 0.223 Uiso 1 1 d RD . .
H17B H 1.0782 -0.0087 1.1732 0.223 Uiso 1 1 d RD . .
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
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 120.2(4) . . ?
C2 C1 C7 121.4(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C8 118.6(4) . . ?
C1 C2 C8 120.8(4) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 O5 118.1(4) . . ?
C1 C6 O5 119.8(4) . . ?
O2 C7 O1 121.8(5) . . ?
O2 C7 C1 119.5(4) . . ?
O1 C7 C1 118.7(4) . . ?
O4 C8 O3 123.2(5) . . ?
O4 C8 C2 119.2(5) . . ?
O3 C8 C2 117.4(4) . . ?
C10 C9 O5 116.0(4) . . ?
C10 C9 C14 120.5(4) . . ?
O5 C9 C14 123.4(4) . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C15 120.6(4) . . ?
C11 C12 C15 120.1(4) . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 H14 120.7 . . ?
O7 C15 O6 126.7(4) . . ?
O7 C15 C12 117.0(4) . . ?
O6 C15 C12 116.2(4) . . ?
C21 C16 C17 120.0(4) . . ?
C21 C16 C22 119.2(4) . . ?
C17 C16 C22 120.8(4) . . ?
C18 C17 C16 117.9(4) . . ?
C18 C17 C23 118.9(4) . . ?
C16 C17 C23 123.1(4) . . ?
C19 C18 O12 118.2(4) . . ?
C19 C18 C17 121.2(4) . . ?
O12 C18 C17 120.3(4) . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 121.1(5) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
O8 C22 O9 121.9(4) . . ?
O8 C22 C16 120.3(5) . . ?
O9 C22 C16 117.8(4) . . ?
O11 C23 O10 123.4(5) . . ?
O11 C23 C17 119.5(4) . . ?
O10 C23 C17 117.1(4) . . ?
C29 C24 C25 121.6(4) . . ?
C29 C24 O12 123.4(4) . . ?
C25 C24 O12 115.0(4) . . ?
C26 C25 C24 118.7(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 C30 121.0(4) . . ?
C28 C27 C30 120.4(4) . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C24 C29 C28 118.2(4) . . ?
C24 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
N1 C31 C32 122.5(5) . . ?
N1 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C42 C34 C33 116.7(4) . . ?
C42 C34 C35 120.1(4) . . ?
C33 C34 C35 123.2(5) . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C41 117.7(5) . . ?
C38 C37 C36 122.7(4) . . ?
C41 C37 C36 119.6(4) . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 119.5(5) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
N2 C40 C39 122.7(5) . . ?
N2 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
N2 C41 C37 122.5(4) . . ?
N2 C41 C42 118.2(4) . . ?
C37 C41 C42 119.2(4) . . ?
N1 C42 C34 122.7(4) . . ?
N1 C42 C41 118.5(4) . . ?
C34 C42 C41 118.8(4) . . ?
N3 C43 C44 122.6(5) . . ?
N3 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C54 117.2(5) . . ?
C45 C46 C47 123.6(5) . . ?
C54 C46 C47 119.2(5) . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C53 C49 C48 120.1(5) . . ?
C53 C49 C50 116.0(5) . . ?
C48 C49 C50 123.9(5) . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 118.9(6) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N4 C52 C51 123.5(5) . . ?
N4 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
N4 C53 C49 122.7(5) . . ?
N4 C53 C54 118.6(4) . . ?
C49 C53 C54 118.6(4) . . ?
N3 C54 C46 122.3(5) . . ?
N3 C54 C53 118.0(4) . . ?
C46 C54 C53 119.7(4) . . ?
O13 C30 O14 121.4(5) . . ?
O13 C30 C27 119.7(4) . . ?
O14 C30 C27 118.9(4) . . ?
O13 C30 Cd3 64.7(3) . . ?
O14 C30 Cd3 57.3(3) . . ?
C27 C30 Cd3 170.4(3) . . ?
C31 N1 C42 118.3(4) . . ?
C31 N1 Cd1 125.6(3) . . ?
C42 N1 Cd1 116.1(3) . . ?
C41 N2 C40 118.1(4) . . ?
C41 N2 Cd1 115.0(3) . . ?
C40 N2 Cd1 126.3(3) . . ?
C43 N3 C54 118.6(4) . . ?
C43 N3 Cd2 126.0(3) . . ?
C54 N3 Cd2 115.3(3) . . ?
C52 N4 C53 118.6(4) . . ?
C52 N4 Cd2 125.9(3) . . ?
C53 N4 Cd2 115.5(3) . . ?
C7 O1 Cd1 94.6(3) . . ?
C7 O2 Cd3 123.7(3) . 4 ?
C7 O2 Cd1 90.1(3) . . ?
Cd3 O2 Cd1 105.09(12) 4 . ?
C8 O3 Cd2 97.8(3) . . ?
C9 O5 C6 119.0(3) . . ?
C15 O6 Cd3 131.5(3) . 1_656 ?
C15 O7 Cd2 131.9(3) . 4 ?
C22 O8 Cd1 86.3(3) . . ?
C22 O9 Cd1 98.4(3) . . ?
C22 O9 Cd3 120.9(3) . 4 ?
Cd1 O9 Cd3 108.67(13) . 4 ?
C23 O10 Cd2 110.6(3) . . ?
C23 O10 Cd3 121.1(3) . 4 ?
Cd2 O10 Cd3 104.30(13) . 4 ?
C18 O12 C24 119.3(3) . . ?
C30 O13 Cd3 88.1(3) . . ?
C30 O14 Cd3 95.5(3) . . ?
Cd1 O15 H15A 63.2 . . ?
O15 Cd1 O9 83.41(13) . . ?
O15 Cd1 N1 151.74(14) . . ?
O9 Cd1 N1 120.90(12) . . ?
O15 Cd1 N2 80.52(14) . . ?
O9 Cd1 N2 148.08(12) . . ?
N1 Cd1 N2 71.23(12) . . ?
O15 Cd1 O1 86.42(17) . . ?
O9 Cd1 O1 105.68(12) . . ?
N1 Cd1 O1 99.04(13) . . ?
N2 Cd1 O1 100.65(12) . . ?
O15 Cd1 O2 121.04(15) . . ?
O9 Cd1 O2 72.14(10) . . ?
N1 Cd1 O2 82.81(12) . . ?
N2 Cd1 O2 139.56(12) . . ?
O1 Cd1 O2 52.68(10) . . ?
O15 Cd1 O8 95.53(17) . . ?
O9 Cd1 O8 53.17(11) . . ?
N1 Cd1 O8 89.54(13) . . ?
N2 Cd1 O8 101.19(12) . . ?
O1 Cd1 O8 158.10(11) . . ?
O2 Cd1 O8 109.25(11) . . ?
O15 Cd1 H15A 21.9 . . ?
O9 Cd1 H15A 79.4 . . ?
N1 Cd1 H15A 158.8 . . ?
N2 Cd1 H15A 94.7 . . ?
O1 Cd1 H15A 67.3 . . ?
O2 Cd1 H15A 99.7 . . ?
O8 Cd1 H15A 109.1 . . ?
O10 Cd2 O7 84.04(13) . 4_454 ?
O10 Cd2 O3 84.01(12) . . ?
O7 Cd2 O3 86.62(13) 4_454 . ?
O10 Cd2 N4 114.01(13) . . ?
O7 Cd2 N4 89.85(13) 4_454 . ?
O3 Cd2 N4 161.19(13) . . ?
O10 Cd2 N3 127.53(13) . . ?
O7 Cd2 N3 147.78(14) 4_454 . ?
O3 Cd2 N3 101.46(13) . . ?
N4 Cd2 N3 72.45(13) . . ?
O6 Cd3 O14 128.99(13) 1_454 . ?
O6 Cd3 O2 101.29(12) 1_454 4_454 ?
O14 Cd3 O2 78.41(12) . 4_454 ?
O6 Cd3 O10 94.38(12) 1_454 4_454 ?
O14 Cd3 O10 121.77(12) . 4_454 ?
O2 Cd3 O10 135.38(11) 4_454 4_454 ?
O6 Cd3 O9 152.37(12) 1_454 4_454 ?
O14 Cd3 O9 77.49(12) . 4_454 ?
O2 Cd3 O9 73.94(11) 4_454 4_454 ?
O10 Cd3 O9 73.09(11) 4_454 4_454 ?
O6 Cd3 O13 94.82(13) 1_454 . ?
O14 Cd3 O13 54.26(12) . . ?
O2 Cd3 O13 128.50(11) 4_454 . ?
O10 Cd3 O13 90.79(12) 4_454 . ?
O9 Cd3 O13 109.55(13) 4_454 . ?
O6 Cd3 C30 115.35(14) 1_454 . ?
O14 Cd3 C30 27.22(13) . . ?
O2 Cd3 C30 104.54(12) 4_454 . ?
O10 Cd3 C30 105.82(13) 4_454 . ?
O9 Cd3 C30 91.98(13) 4_454 . ?
O13 Cd3 C30 27.22(13) . . ?
H16B O16 H16A 109.6 . . ?
H17A O17 H17B 108.2 . . ?
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
C1 C6 1.380(6) . ?
C1 C2 1.401(6) . ?
C1 C7 1.511(6) . ?
C2 C3 1.377(7) . ?
C2 C8 1.519(6) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(7) . ?
C5 H5 0.9300 . ?
C6 O5 1.402(5) . ?
C7 O2 1.251(6) . ?
C7 O1 1.260(5) . ?
C8 O4 1.237(6) . ?
C8 O3 1.257(6) . ?
C9 C10 1.373(6) . ?
C9 O5 1.379(5) . ?
C9 C14 1.395(6) . ?
C10 C11 1.375(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 C15 1.509(6) . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O7 1.253(6) . ?
C15 O6 1.265(5) . ?
C16 C21 1.387(7) . ?
C16 C17 1.404(6) . ?
C16 C22 1.509(6) . ?
C17 C18 1.399(6) . ?
C17 C23 1.512(6) . ?
C18 C19 1.380(7) . ?
C18 O12 1.388(6) . ?
C19 C20 1.380(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O8 1.253(6) . ?
C22 O9 1.267(6) . ?
C23 O11 1.238(6) . ?
C23 O10 1.265(5) . ?
C24 C29 1.376(6) . ?
C24 C25 1.389(7) . ?
C24 O12 1.393(6) . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(7) . ?
C27 C30 1.503(7) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 N1 1.330(6) . ?
C31 C32 1.410(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.343(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.416(7) . ?
C33 H33 0.9300 . ?
C34 C42 1.410(6) . ?
C34 C35 1.425(7) . ?
C35 C36 1.335(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.438(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.400(7) . ?
C37 C41 1.408(6) . ?
C38 C39 1.364(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(7) . ?
C39 H39 0.9300 . ?
C40 N2 1.344(6) . ?
C40 H40 0.9300 . ?
C41 N2 1.343(6) . ?
C41 C42 1.448(6) . ?
C42 N1 1.357(5) . ?
C43 N3 1.326(6) . ?
C43 C44 1.397(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(8) . ?
C45 H45 0.9300 . ?
C46 C54 1.410(7) . ?
C46 C47 1.423(8) . ?
C47 C48 1.345(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.417(8) . ?
C48 H48 0.9300 . ?
C49 C53 1.410(7) . ?
C49 C50 1.437(8) . ?
C50 C51 1.350(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(8) . ?
C51 H51 0.9300 . ?
C52 N4 1.331(6) . ?
C52 H52 0.9300 . ?
C53 N4 1.341(6) . ?
C53 C54 1.441(7) . ?
C54 N3 1.352(6) . ?
C30 O13 1.248(6) . ?
C30 O14 1.253(6) . ?
C30 Cd3 2.727(5) . ?
N1 Cd1 2.321(4) . ?
N2 Cd1 2.368(4) . ?
N3 Cd2 2.301(4) . ?
N4 Cd2 2.298(4) . ?
O1 Cd1 2.420(4) . ?
O2 Cd3 2.320(3) 4 ?
O2 Cd1 2.520(3) . ?
O3 Cd2 2.294(3) . ?
O6 Cd3 2.197(3) 1_656 ?
O7 Cd2 2.280(3) 4 ?
O8 Cd1 2.581(4) . ?
O9 Cd1 2.313(3) . ?
O9 Cd3 2.418(3) 4 ?
O10 Cd2 2.247(3) . ?
O10 Cd3 2.322(3) 4 ?
O13 Cd3 2.467(4) . ?
O14 Cd3 2.306(4) . ?
O15 Cd1 2.297(4) . ?
O15 H15A 0.8598 . ?
Cd1 H15A 2.0580 . ?
Cd2 O7 2.280(3) 4_454 ?
Cd3 O6 2.197(3) 1_454 ?
Cd3 O2 2.320(3) 4_454 ?
Cd3 O10 2.322(3) 4_454 ?
Cd3 O9 2.418(3) 4_454 ?
O16 H16B 0.8522 . ?
O16 H16A 0.8517 . ?
O17 H17A 0.8563 . ?
O17 H17B 0.8423 . ?
