#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503142.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_4503142
loop_
_publ_author_name
'Fang, Qianrong'
'Zhu, Guangshan'
'Xue, Ming'
'Wang, Zhuopeng'
'Sun, Jinyu'
'Qiu, Shilun'
_publ_section_title
;
 Amine-Templated Assembly of Metal--Organic Frameworks with Attractive
 Topologies
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              319
_journal_paper_doi               10.1021/cg070604f
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C33 H25 Cd3 N O19'
_chemical_formula_sum            'C33 H25 Cd3 N O19'
_chemical_formula_weight         1076.74
_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                 99.753(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.243(2)
_cell_length_b                   36.485(8)
_cell_length_c                   17.971(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6619(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.00cm
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33044
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11411
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0576
_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)+(0.1280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                9176
_reflns_number_total             11411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070604f-file006.cif
_cod_data_source_block           914f63b
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503142
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
Cd1 Cd 0.62550(3) 0.030610(10) 0.447296(19) 0.04068(14) Uani 1 1 d .
Cd2 Cd 1.15781(4) -0.004799(14) 1.00419(2) 0.05502(16) Uani 1 1 d .
Cd3 Cd 0.52492(5) 0.203076(12) 0.84699(3) 0.05801(17) Uani 1 1 d .
C1 C 0.6577(5) -0.01744(15) 0.5955(3) 0.0425(11) Uani 1 1 d .
C2 C 0.7952(5) -0.01689(15) 0.6413(3) 0.0413(11) Uani 1 1 d .
C3 C 0.8115(5) -0.01343(16) 0.7186(3) 0.0470(12) Uani 1 1 d .
H3A H 0.7371 -0.0117 0.7418 0.056 Uiso 1 1 calc R
C4 C 0.9353(5) -0.01245(16) 0.7621(3) 0.0492(13) Uani 1 1 d .
C5 C 0.9527(6) -0.00960(19) 0.8468(3) 0.0589(15) Uani 1 1 d .
C6 C 1.0460(5) -0.01642(16) 0.7263(3) 0.0464(12) Uani 1 1 d .
H6A H 1.1305 -0.0169 0.7551 0.056 Uiso 1 1 calc R
C7 C 1.0307(5) -0.01962(16) 0.6496(3) 0.0441(11) Uani 1 1 d .
C8 C 1.1506(5) -0.02384(16) 0.6125(3) 0.0473(12) Uani 1 1 d .
C9 C 0.9044(5) -0.01975(15) 0.6067(3) 0.0428(11) Uani 1 1 d .
H9A H 0.8937 -0.0218 0.5545 0.051 Uiso 1 1 calc R
C10 C 0.5979(6) 0.10189(17) 0.4866(3) 0.0575(14) Uani 1 1 d .
C11 C 0.5787(6) 0.13920(16) 0.5149(3) 0.0563(14) Uani 1 1 d .
C12 C 0.5682(6) 0.14500(16) 0.5885(3) 0.0572(14) Uani 1 1 d .
H12A H 0.5782 0.1251 0.6214 0.069 Uiso 1 1 calc R
C13 C 0.5430(7) 0.17945(15) 0.6166(4) 0.0613(15) Uani 1 1 d .
C14 C 0.5265(7) 0.18446(16) 0.6968(4) 0.0616(15) Uani 1 1 d .
C15 C 0.5329(8) 0.20893(17) 0.5665(4) 0.0685(18) Uani 1 1 d .
H15A H 0.5157 0.2322 0.5836 0.082 Uiso 1 1 calc R
C16 C 0.5481(7) 0.20427(17) 0.4914(4) 0.0629(16) Uani 1 1 d .
C17 C 0.5406(7) 0.2367(2) 0.4403(4) 0.0725(19) Uani 1 1 d .
C18 C 0.5688(7) 0.16941(18) 0.4657(4) 0.0639(16) Uani 1 1 d .
H18A H 0.5763 0.1659 0.4153 0.077 Uiso 1 1 calc R
C19 C 0.2825(8) 0.1772(2) 0.8717(5) 0.076(2) Uani 1 1 d .
C20 C 0.1599(6) 0.15976(19) 0.8909(4) 0.0647(16) Uani 1 1 d .
C21 C 0.1654(6) 0.1252(2) 0.9221(4) 0.0674(17) Uani 1 1 d .
H21A H 0.2454 0.1126 0.9319 0.081 Uiso 1 1 calc R
C22 C 0.0514(7) 0.1093(2) 0.9389(4) 0.0713(18) Uani 1 1 d .
C23 C 0.0576(12) 0.0705(3) 0.9695(4) 0.093(3) Uani 1 1 d .
C24 C -0.0678(7) 0.1284(2) 0.9238(4) 0.0729(19) Uani 1 1 d .
H24A H -0.1444 0.1177 0.9352 0.087 Uiso 1 1 calc R
C25 C -0.0743(6) 0.1621(2) 0.8932(5) 0.077(2) Uani 1 1 d .
C26 C -0.2093(9) 0.1804(3) 0.8784(6) 0.099(3) Uani 1 1 d .
C27 C 0.0359(7) 0.1788(2) 0.8736(5) 0.078(2) Uani 1 1 d .
H27A H 0.0300 0.2015 0.8500 0.094 Uiso 1 1 calc R
C28 C 0.4317(15) 0.0630(3) 0.6706(8) 0.139(4) Uani 1 1 d U
H28A H 0.5050 0.0639 0.6428 0.166 Uiso 1 1 calc R
H28B H 0.4163 0.0374 0.6810 0.166 Uiso 1 1 calc R
C29 C 0.3251(19) 0.0759(5) 0.6268(10) 0.190(6) Uani 1 1 d U
H29A H 0.3069 0.0616 0.5814 0.285 Uiso 1 1 calc R
H29B H 0.3399 0.1010 0.6141 0.285 Uiso 1 1 calc R
H29C H 0.2509 0.0746 0.6529 0.285 Uiso 1 1 calc R
C30 C 0.3729(15) 0.0853(4) 0.7919(8) 0.151(4) Uani 1 1 d U
H30A H 0.2956 0.0973 0.7636 0.181 Uiso 1 1 calc R
H30B H 0.4035 0.0998 0.8368 0.181 Uiso 1 1 calc R
C31 C 0.3339(16) 0.0447(4) 0.8160(9) 0.165(5) Uani 1 1 d U
H31A H 0.2682 0.0463 0.8481 0.247 Uiso 1 1 calc R
H31B H 0.4113 0.0326 0.8427 0.247 Uiso 1 1 calc R
H31C H 0.2992 0.0309 0.7716 0.247 Uiso 1 1 calc R
C32 C 0.6085(15) 0.0711(4) 0.7917(10) 0.183(6) Uani 1 1 d DU
H32A H 0.6047 0.0447 0.7969 0.219 Uiso 1 1 calc R
H32B H 0.6151 0.0812 0.8421 0.219 Uiso 1 1 calc R
C33 C 0.745(2) 0.0803(6) 0.7634(11) 0.224(8) Uani 1 1 d U
H33A H 0.8177 0.0709 0.7990 0.336 Uiso 1 1 calc R
H33B H 0.7539 0.1064 0.7592 0.336 Uiso 1 1 calc R
H33C H 0.7450 0.0692 0.7150 0.336 Uiso 1 1 calc R
O1 O 0.6438(3) -0.01810(10) 0.52509(19) 0.0472(8) Uani 1 1 d .
O2 O 0.5623(3) -0.01871(13) 0.6307(2) 0.0601(10) Uani 1 1 d .
O3 O 0.6134(5) 0.07561(11) 0.5337(2) 0.0623(10) Uani 1 1 d .
O4 O 0.6001(6) 0.09599(13) 0.4189(3) 0.0788(14) Uani 1 1 d .
O5 O 0.8493(5) -0.00464(15) 0.8743(2) 0.0795(14) Uani 1 1 d .
O6 O 1.0682(4) -0.01095(16) 0.8820(2) 0.0803(14) Uani 1 1 d .
O7 O 0.5193(6) 0.21598(12) 0.7220(3) 0.0788(14) Uani 1 1 d .
O8 O 0.5192(6) 0.15696(12) 0.7366(3) 0.0847(16) Uani 1 1 d .
O9 O 0.2769(7) 0.20574(17) 0.8356(4) 0.106(2) Uani 1 1 d .
O10 O 0.3910(5) 0.16066(15) 0.8948(3) 0.0821(14) Uani 1 1 d .
O11 O 0.5321(6) 0.23202(14) 0.3701(3) 0.0849(15) Uani 1 1 d .
O12 O 0.5405(7) 0.26788(14) 0.4689(3) 0.1008(19) Uani 1 1 d .
O13 O 1.1385(4) -0.03434(14) 0.5460(2) 0.0675(12) Uani 1 1 d .
O14 O 1.2618(4) -0.01616(14) 0.6500(2) 0.0686(12) Uani 1 1 d .
O15 O -0.2181(8) 0.2105(3) 0.8460(6) 0.149(3) Uani 1 1 d .
O16 O -0.3017(6) 0.1666(2) 0.8985(4) 0.116(2) Uani 1 1 d .
O17 O -0.0542(8) 0.05792(18) 0.9790(4) 0.115(2) Uani 1 1 d .
O18 O 0.1678(8) 0.05400(17) 0.9808(3) 0.0983(18) Uani 1 1 d .
O19 O 1.3843(5) -0.02320(17) 1.0084(3) 0.0871(15) Uani 1 1 d U
N1 N 0.4740(9) 0.0833(2) 0.7472(5) 0.113(2) Uani 1 1 d DU
H1 H 0.4871 0.1069 0.7341 0.136 Uiso 1 1 calc R
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
O2 Cd1 O1 102.10(15) 3_656 .
O2 Cd1 O3 115.44(16) 3_656 .
O1 Cd1 O3 98.88(14) . .
O2 Cd1 O14 88.19(14) 3_656 3_756
O1 Cd1 O14 106.85(16) . 3_756
O3 Cd1 O14 140.47(17) . 3_756
O2 Cd1 O13 142.95(14) 3_656 3_756
O1 Cd1 O13 92.10(15) . 3_756
O3 Cd1 O13 95.49(16) . 3_756
O14 Cd1 O13 54.83(14) 3_756 3_756
O2 Cd1 O4 90.51(18) 3_656 .
O1 Cd1 O4 153.59(14) . .
O3 Cd1 O4 54.72(15) . .
O14 Cd1 O4 96.54(18) 3_756 .
O13 Cd1 O4 91.48(18) 3_756 .
O2 Cd1 C8 115.67(15) 3_656 3_756
O1 Cd1 C8 100.83(15) . 3_756
O3 Cd1 C8 118.99(17) . 3_756
O14 Cd1 C8 27.52(15) 3_756 3_756
O13 Cd1 C8 27.31(15) 3_756 3_756
O4 Cd1 C8 94.23(18) . 3_756
O2 Cd1 C10 103.52(18) 3_656 .
O1 Cd1 C10 126.50(16) . .
O3 Cd1 C10 27.65(16) . .
O14 Cd1 C10 120.07(19) 3_756 .
O13 Cd1 C10 94.62(18) 3_756 .
O4 Cd1 C10 27.09(16) . .
C8 Cd1 C10 108.83(18) 3_756 .
O18 Cd2 O5 92.7(2) 1_655 3_757
O18 Cd2 O6 86.3(2) 1_655 .
O5 Cd2 O6 154.24(18) 3_757 .
O18 Cd2 O17 154.9(3) 1_655 3_657
O5 Cd2 O17 84.7(2) 3_757 3_657
O6 Cd2 O17 85.5(2) . 3_657
O18 Cd2 O19 101.7(3) 1_655 .
O5 Cd2 O19 101.79(18) 3_757 .
O6 Cd2 O19 103.62(18) . .
O17 Cd2 O19 103.3(3) 3_657 .
O18 Cd2 Cd2 87.9(2) 1_655 3_757
O5 Cd2 Cd2 80.21(13) 3_757 3_757
O6 Cd2 Cd2 74.03(12) . 3_757
O17 Cd2 Cd2 67.0(2) 3_657 3_757
O19 Cd2 Cd2 169.98(16) . 3_757
O7 Cd3 O16 114.0(2) . 1_655
O7 Cd3 O10 125.55(19) . .
O16 Cd3 O10 85.9(2) 1_655 .
O7 Cd3 O11 87.80(17) . 4_566
O16 Cd3 O11 120.3(2) 1_655 4_566
O10 Cd3 O11 126.46(19) . 4_566
O7 Cd3 O12 141.99(17) . 4_566
O16 Cd3 O12 87.7(2) 1_655 4_566
O10 Cd3 O12 84.8(2) . 4_566
O11 Cd3 O12 54.22(19) 4_566 4_566
O7 Cd3 O9 93.2(2) . .
O16 Cd3 O9 139.4(2) 1_655 .
O10 Cd3 O9 53.5(2) . .
O11 Cd3 O9 88.7(2) 4_566 .
O12 Cd3 O9 88.1(2) 4_566 .
O7 Cd3 O8 52.31(15) . .
O16 Cd3 O8 81.2(2) 1_655 .
O10 Cd3 O8 84.99(17) . .
O11 Cd3 O8 140.10(16) 4_566 .
O12 Cd3 O8 165.47(17) 4_566 .
O9 Cd3 O8 94.1(2) . .
O7 Cd3 O15 80.3(3) . 1_655
O16 Cd3 O15 50.1(3) 1_655 1_655
O10 Cd3 O15 136.0(3) . 1_655
O11 Cd3 O15 84.2(3) 4_566 1_655
O12 Cd3 O15 92.8(3) 4_566 1_655
O9 Cd3 O15 170.5(3) . 1_655
O8 Cd3 O15 87.4(3) . 1_655
O7 Cd3 C17 115.0(2) . 4_566
O16 Cd3 C17 104.9(2) 1_655 4_566
O10 Cd3 C17 106.5(2) . 4_566
O11 Cd3 C17 27.3(2) 4_566 4_566
O12 Cd3 C17 27.0(2) 4_566 4_566
O9 Cd3 C17 88.4(2) . 4_566
O8 Cd3 C17 167.2(2) . 4_566
O15 Cd3 C17 88.1(3) 1_655 4_566
O1 C1 O2 123.1(4) . .
O1 C1 C2 119.4(4) . .
O2 C1 C2 117.5(4) . .
C9 C2 C3 119.7(4) . .
C9 C2 C1 120.6(4) . .
C3 C2 C1 119.7(4) . .
C4 C3 C2 121.3(5) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C6 118.4(5) . .
C3 C4 C5 121.2(5) . .
C6 C4 C5 120.3(5) . .
O6 C5 O5 126.7(5) . .
O6 C5 C4 116.9(5) . .
O5 C5 C4 116.4(5) . .
C7 C6 C4 120.5(5) . .
C7 C6 H6A 119.7 . .
C4 C6 H6A 119.7 . .
C6 C7 C9 119.8(4) . .
C6 C7 C8 119.6(4) . .
C9 C7 C8 120.6(4) . .
O13 C8 O14 121.4(5) . .
O13 C8 C7 120.2(5) . .
O14 C8 C7 118.5(5) . .
O13 C8 Cd1 62.8(3) . 3_756
O14 C8 Cd1 58.6(3) . 3_756
C7 C8 Cd1 177.0(4) . 3_756
C2 C9 C7 120.2(4) . .
C2 C9 H9A 119.9 . .
C7 C9 H9A 119.9 . .
O4 C10 O3 120.1(5) . .
O4 C10 C11 121.5(6) . .
O3 C10 C11 118.4(5) . .
O4 C10 Cd1 63.9(3) . .
O3 C10 Cd1 56.3(3) . .
C11 C10 Cd1 174.3(4) . .
C12 C11 C18 118.7(5) . .
C12 C11 C10 120.9(5) . .
C18 C11 C10 120.4(5) . .
C11 C12 C13 122.8(6) . .
C11 C12 H12A 118.6 . .
C13 C12 H12A 118.6 . .
C12 C13 C15 117.4(6) . .
C12 C13 C14 121.2(5) . .
C15 C13 C14 121.4(5) . .
O8 C14 O7 121.8(6) . .
O8 C14 C13 119.0(5) . .
O7 C14 C13 119.2(5) . .
C13 C15 C16 121.4(6) . .
C13 C15 H15A 119.3 . .
C16 C15 H15A 119.3 . .
C18 C16 C15 119.0(5) . .
C18 C16 C17 121.2(6) . .
C15 C16 C17 119.8(6) . .
O12 C17 O11 121.9(6) . .
O12 C17 C16 118.2(7) . .
O11 C17 C16 119.8(7) . .
O12 C17 Cd3 61.2(4) . 4_565
O11 C17 Cd3 60.7(3) . 4_565
C16 C17 Cd3 179.3(5) . 4_565
C16 C18 C11 120.7(6) . .
C16 C18 H18A 119.7 . .
C11 C18 H18A 119.7 . .
O9 C19 O10 122.6(7) . .
O9 C19 C20 121.2(8) . .
O10 C19 C20 116.3(7) . .
C21 C20 C27 120.3(6) . .
C21 C20 C19 120.3(6) . .
C27 C20 C19 119.3(7) . .
C20 C21 C22 119.7(6) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C21 C22 C24 119.5(7) . .
C21 C22 C23 119.1(8) . .
C24 C22 C23 121.3(7) . .
O18 C23 O17 127.2(9) . .
O18 C23 C22 119.0(8) . .
O17 C23 C22 113.8(10) . .
C25 C24 C22 121.3(6) . .
C25 C24 H24A 119.4 . .
C22 C24 H24A 119.4 . .
C24 C25 C27 121.4(7) . .
C24 C25 C26 117.0(8) . .
C27 C25 C26 121.5(9) . .
O16 C26 O15 121.6(9) . .
O16 C26 C25 120.7(12) . .
O15 C26 C25 117.6(10) . .
C25 C27 C20 117.7(7) . .
C25 C27 H27A 121.1 . .
C20 C27 H27A 121.1 . .
C29 C28 N1 115.8(13) . .
C29 C28 H28A 108.3 . .
N1 C28 H28A 108.3 . .
C29 C28 H28B 108.3 . .
N1 C28 H28B 108.3 . .
H28A C28 H28B 107.4 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 C31 109.9(11) . .
N1 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
N1 C30 H30B 109.7 . .
C31 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C32 C33 121.8(14) . .
N1 C32 H32A 106.9 . .
C33 C32 H32A 106.9 . .
N1 C32 H32B 106.9 . .
C33 C32 H32B 106.9 . .
H32A C32 H32B 106.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C1 O1 Cd1 126.7(3) . .
C1 O2 Cd1 110.8(3) . 3_656
C10 O3 Cd1 96.1(4) . .
C10 O4 Cd1 89.1(4) . .
C5 O5 Cd2 125.4(4) . 3_757
C5 O6 Cd2 133.7(4) . .
C14 O7 Cd3 100.0(4) . .
C14 O8 Cd3 85.4(4) . .
C19 O9 Cd3 88.1(5) . .
C19 O10 Cd3 95.8(5) . .
C17 O11 Cd3 92.0(4) . 4_565
C17 O12 Cd3 91.8(4) . 4_565
C8 O13 Cd1 89.9(3) . 3_756
C8 O14 Cd1 93.9(3) . 3_756
C26 O15 Cd3 84.2(6) . 1_455
C26 O16 Cd3 103.5(7) . 1_455
C23 O17 Cd2 141.6(7) . 3_657
C23 O18 Cd2 115.3(6) . 1_455
C30 N1 C32 113.4(11) . .
C30 N1 C28 114.0(10) . .
C32 N1 C28 114.4(11) . .
C30 N1 H1 104.5 . .
C32 N1 H1 104.5 . .
C28 N1 H1 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.222(4) 3_656
Cd1 O1 2.249(4) .
Cd1 O3 2.277(4) .
Cd1 O14 2.313(4) 3_756
Cd1 O13 2.404(4) 3_756
Cd1 O4 2.444(5) .
Cd1 C8 2.704(5) 3_756
Cd1 C10 2.722(6) .
Cd2 O18 2.192(6) 1_655
Cd2 O5 2.224(4) 3_757
Cd2 O6 2.243(4) .
Cd2 O17 2.254(6) 3_657
Cd2 O19 2.404(4) .
Cd2 Cd2 3.2300(10) 3_757
Cd3 O7 2.287(5) .
Cd3 O16 2.287(7) 1_655
Cd3 O10 2.327(5) .
Cd3 O11 2.403(5) 4_566
Cd3 O12 2.414(5) 4_566
Cd3 O9 2.516(7) .
Cd3 O8 2.595(4) .
Cd3 O15 2.649(8) 1_655
Cd3 C17 2.754(7) 4_566
C1 O1 1.249(6) .
C1 O2 1.252(6) .
C1 C2 1.506(7) .
C2 C9 1.373(7) .
C2 C3 1.375(7) .
C3 C4 1.373(7) .
C3 H3A 0.9300 .
C4 C6 1.403(7) .
C4 C5 1.504(7) .
C5 O6 1.245(7) .
C5 O5 1.256(7) .
C6 C7 1.367(7) .
C6 H6A 0.9300 .
C7 C9 1.389(7) .
C7 C8 1.501(7) .
C8 O13 1.240(7) .
C8 O14 1.252(7) .
C8 Cd1 2.704(5) 3_756
C9 H9A 0.9300 .
C10 O4 1.240(7) .
C10 O3 1.270(7) .
C10 C11 1.478(8) .
C11 C12 1.362(8) .
C11 C18 1.406(8) .
C12 C13 1.394(8) .
C12 H12A 0.9300 .
C13 C15 1.395(9) .
C13 C14 1.492(9) .
C14 O8 1.241(7) .
C14 O7 1.242(7) .
C15 C16 1.395(9) .
C15 H15A 0.9300 .
C16 C18 1.382(9) .
C16 C17 1.491(9) .
C17 O12 1.249(9) .
C17 O11 1.262(9) .
C17 Cd3 2.754(7) 4_565
C18 H18A 0.9300 .
C19 O9 1.222(10) .
C19 O10 1.271(9) .
C19 C20 1.500(9) .
C20 C21 1.378(10) .
C20 C27 1.435(10) .
C21 C22 1.382(9) .
C21 H21A 0.9300 .
C22 C24 1.393(10) .
C22 C23 1.514(12) .
C23 O18 1.265(12) .
C23 O17 1.272(11) .
C24 C25 1.346(11) .
C24 H24A 0.9300 .
C25 C27 1.378(10) .
C25 C26 1.518(11) .
C26 O16 1.183(12) .
C26 O15 1.238(13) .
C27 H27A 0.9300 .
C28 C29 1.321(19) .
C28 N1 1.559(15) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N1 1.416(14) .
C30 C31 1.615(19) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N1 1.537(14) .
C32 C33 1.60(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O2 Cd1 2.222(4) 3_656
O5 Cd2 2.224(4) 3_757
O11 Cd3 2.403(5) 4_565
O12 Cd3 2.414(5) 4_565
O13 Cd1 2.404(4) 3_756
O14 Cd1 2.313(4) 3_756
O15 Cd3 2.649(8) 1_455
O16 Cd3 2.287(7) 1_455
O17 Cd2 2.254(6) 3_657
O18 Cd2 2.192(6) 1_455
N1 H1 0.9100 .
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
N1 H1 O8 0.91 1.86 2.741(9) 163.7
