#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512473.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_1512473
loop_
_publ_author_name
'Jun Zhang'
'Yun-Shan Xue'
'Hong-Mei Wang'
'Min Fang'
'Hong-Bin Du'
'Yi-Zhi Li'
'Xiao-Zeng You'
_publ_section_title
;
 Three open-framework coordination polymers with new topological
 structures built on two tripod ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              148
_journal_page_last               153
_journal_paper_doi               10.1016/j.ica.2012.06.034
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C108 H102 Cd3 N12 O18'
_chemical_formula_sum            'C108 H102 Cd3 N12 O18'
_chemical_formula_weight         2193.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.397(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.100(3)
_cell_length_b                   11.4627(14)
_cell_length_c                   41.889(5)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.744
_cell_measurement_theta_min      2.246
_cell_volume                     11500(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            28554
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.088
_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     642
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                4556
_reflns_number_total             10121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-148-153-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1512473
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'
'-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
C1 C 0.4802(4) -0.4249(7) 0.69207(17) 0.060(2) Uani 1 1 d .
C2 C 0.4674(4) -0.4747(6) 0.65821(16) 0.056(2) Uani 1 1 d .
C3 C 0.5131(4) -0.5044(7) 0.64155(17) 0.079(3) Uani 1 1 d .
H3 H 0.5495 -0.4976 0.6513 0.095 Uiso 1 1 calc R
C4 C 0.5021(4) -0.5446(7) 0.60977(18) 0.078(3) Uani 1 1 d .
H4 H 0.5311 -0.5633 0.5978 0.094 Uiso 1 1 calc R
C5 C 0.4470(4) -0.5555(7) 0.59667(17) 0.063(2) Uani 1 1 d .
C6 C 0.4010(4) -0.5227(7) 0.61294(18) 0.066(2) Uani 1 1 d .
H6 H 0.3645 -0.5283 0.6032 0.079 Uiso 1 1 calc R
C7 C 0.4128(4) -0.4818(6) 0.64408(17) 0.063(2) Uani 1 1 d .
H7 H 0.3838 -0.4589 0.6556 0.076 Uiso 1 1 calc R
C8 C 0.4778(3) -0.5886(7) 0.54446(13) 0.062(2) Uani 1 1 d .
H8A H 0.5057 -0.6487 0.5496 0.074 Uiso 1 1 calc R
H8B H 0.4958 -0.5128 0.5463 0.074 Uiso 1 1 calc R
C9 C 0.4469(3) -0.6069(7) 0.51050(15) 0.060(2) Uani 1 1 d .
C10 C 0.4570(3) -0.7074(7) 0.49316(18) 0.065(2) Uani 1 1 d .
C11 C 0.4332(3) -0.7152(7) 0.46068(17) 0.064(2) Uani 1 1 d .
C12 C 0.3986(3) -0.6256(8) 0.44672(17) 0.066(2) Uani 1 1 d .
C13 C 0.3878(3) -0.5269(7) 0.46537(17) 0.059(2) Uani 1 1 d .
C14 C 0.4123(3) -0.5167(7) 0.49698(17) 0.060(2) Uani 1 1 d .
C15 C 0.4935(4) -0.8096(7) 0.5090(2) 0.095(3) Uani 1 1 d .
H15C H 0.4954 -0.8037 0.5319 0.114 Uiso 1 1 calc R
H15A H 0.5305 -0.8048 0.5026 0.114 Uiso 1 1 calc R
H15B H 0.4770 -0.8829 0.5021 0.114 Uiso 1 1 calc R
C16 C 0.4440(4) -0.8261(7) 0.44114(19) 0.083(3) Uani 1 1 d .
H16A H 0.4551 -0.8913 0.4552 0.100 Uiso 1 1 calc R
H16B H 0.4112 -0.8478 0.4268 0.100 Uiso 1 1 calc R
C17 C 0.3745(4) -0.6334(8) 0.41083(16) 0.099(3) Uani 1 1 d .
H17A H 0.4045 -0.6280 0.3976 0.148 Uiso 1 1 calc R
H17B H 0.3487 -0.5705 0.4058 0.148 Uiso 1 1 calc R
H17C H 0.3555 -0.7065 0.4070 0.148 Uiso 1 1 calc R
C18 C 0.3466(3) -0.4355(7) 0.4516(2) 0.075(3) Uani 1 1 d .
H18A H 0.3197 -0.4685 0.4351 0.090 Uiso 1 1 calc R
H18B H 0.3267 -0.4018 0.4683 0.090 Uiso 1 1 calc R
C19 C 0.4030(3) -0.4061(6) 0.51663(18) 0.079(3) Uani 1 1 d .
H19A H 0.3930 -0.3423 0.5023 0.118 Uiso 1 1 calc R
H19B H 0.4367 -0.3874 0.5301 0.118 Uiso 1 1 calc R
H19C H 0.3735 -0.4198 0.5298 0.118 Uiso 1 1 calc R
C20 C 0.5111(5) -0.8774(10) 0.4062(3) 0.128(5) Uani 1 1 d .
C21 C 0.5405(5) -0.8318(11) 0.3792(3) 0.147(5) Uani 1 1 d .
H21 H 0.5369 -0.7533 0.3738 0.177 Uiso 1 1 calc R
C22 C 0.5742(6) -0.9060(12) 0.3614(3) 0.158(5) Uani 1 1 d .
H22 H 0.5931 -0.8812 0.3445 0.189 Uiso 1 1 calc R
C23 C 0.5746(6) -1.0271(13) 0.3737(3) 0.148(5) Uani 1 1 d .
C24 C 0.5475(4) -1.0650(8) 0.3982(2) 0.099(3) Uani 1 1 d .
H24 H 0.5499 -1.1428 0.4045 0.118 Uiso 1 1 calc R
C25 C 0.5157(4) -0.9865(8) 0.4141(2) 0.095(3) Uani 1 1 d .
H25 H 0.4971 -1.0136 0.4309 0.114 Uiso 1 1 calc R
C26 C 0.6142(6) -1.1159(16) 0.3593(4) 0.142(6) Uani 1 1 d .
C27 C 0.3556(3) -0.2498(7) 0.42448(17) 0.060(2) Uani 1 1 d .
C28 C 0.3880(4) -0.1757(7) 0.40803(17) 0.064(2) Uani 1 1 d .
H28 H 0.4259 -0.1903 0.4076 0.076 Uiso 1 1 calc R
C29 C 0.3628(3) -0.0786(7) 0.39212(17) 0.063(2) Uani 1 1 d .
H29 H 0.3835 -0.0298 0.3802 0.075 Uiso 1 1 calc R
C30 C 0.3067(4) -0.0556(7) 0.39432(17) 0.060(2) Uani 1 1 d .
C31 C 0.2737(4) -0.1288(7) 0.41155(17) 0.071(2) Uani 1 1 d .
H31 H 0.2364 -0.1111 0.4129 0.085 Uiso 1 1 calc R
C32 C 0.2985(4) -0.2317(7) 0.42703(18) 0.076(3) Uani 1 1 d .
H32 H 0.2778 -0.2833 0.4381 0.091 Uiso 1 1 calc R
C33 C 0.2799(4) 0.0506(7) 0.3769(2) 0.067(2) Uani 1 1 d .
C34 C 0.2607(4) 0.4775(7) 0.35402(16) 0.064(2) Uani 1 1 d .
H34 H 0.2332 0.5083 0.3655 0.076 Uiso 1 1 calc R
C35 C 0.3368(4) 0.4640(7) 0.32639(18) 0.067(2) Uani 1 1 d .
H35 H 0.3681 0.4825 0.3163 0.080 Uiso 1 1 calc R
C36 C 0.3129(3) 0.3555(7) 0.33011(17) 0.060(2) Uani 1 1 d .
H36 H 0.3260 0.2855 0.3225 0.072 Uiso 1 1 calc R
C37 C 0.3111(4) 0.6683(6) 0.34719(18) 0.090(3) Uani 1 1 d .
H37A H 0.3485 0.6813 0.3577 0.108 Uiso 1 1 calc R
H37B H 0.2849 0.6965 0.3614 0.108 Uiso 1 1 calc R
C38 C 0.3032(5) 0.7378(6) 0.31561(18) 0.070(3) Uani 1 1 d .
C39 C 0.2479(4) 0.7692(6) 0.30354(19) 0.064(2) Uani 1 1 d .
C40 C 0.2412(4) 0.8419(6) 0.27524(18) 0.063(2) Uani 1 1 d .
C41 C 0.2893(4) 0.8827(6) 0.26190(17) 0.059(2) Uani 1 1 d .
C42 C 0.3416(4) 0.8490(6) 0.27414(19) 0.064(2) Uani 1 1 d .
C43 C 0.3515(5) 0.7764(7) 0.3020(2) 0.076(3) Uani 1 1 d .
C44 C 0.4103(4) 0.7436(6) 0.3161(2) 0.078(3) Uani 1 1 d .
H44A H 0.4109 0.7305 0.3388 0.118 Uiso 1 1 calc R
H44B H 0.4355 0.8059 0.3124 0.118 Uiso 1 1 calc R
H44C H 0.4217 0.6738 0.3060 0.118 Uiso 1 1 calc R
C45 C 0.1969(4) 0.7288(6) 0.31922(18) 0.071(2) Uani 1 1 d .
H45A H 0.1872 0.6509 0.3123 0.107 Uiso 1 1 calc R
H45B H 0.1661 0.7802 0.3131 0.107 Uiso 1 1 calc R
H45C H 0.2055 0.7299 0.3422 0.107 Uiso 1 1 calc R
C46 C 0.2808(4) 0.9718(7) 0.23391(16) 0.078(3) Uani 1 1 d .
H46A H 0.3123 1.0233 0.2350 0.117 Uiso 1 1 calc R
H46B H 0.2475 1.0163 0.2356 0.117 Uiso 1 1 calc R
H46C H 0.2773 0.9308 0.2138 0.117 Uiso 1 1 calc R
C47 C 0.3916(4) 0.8905(6) 0.2581(2) 0.077(3) Uani 1 1 d .
H47A H 0.4234 0.8400 0.2641 0.092 Uiso 1 1 calc R
H47B H 0.3830 0.8879 0.2349 0.092 Uiso 1 1 calc R
C48 C 0.4312(3) 1.0874(7) 0.2501(2) 0.063(2) Uani 1 1 d .
H48 H 0.4400 1.0729 0.2294 0.076 Uiso 1 1 calc R
C49 C 0.4234(3) 1.1748(7) 0.29694(18) 0.071(2) Uani 1 1 d .
H49 H 0.4264 1.2306 0.3132 0.085 Uiso 1 1 calc R
C50 C 0.3998(4) 1.0663(7) 0.2983(2) 0.080(3) Uani 1 1 d .
H50 H 0.3836 1.0349 0.3155 0.096 Uiso 1 1 calc R
C51 C 0.1839(4) 0.8780(7) 0.26127(19) 0.071(2) Uani 1 1 d .
H51A H 0.1567 0.8202 0.2661 0.085 Uiso 1 1 calc R
H51B H 0.1824 0.8854 0.2381 0.085 Uiso 1 1 calc R
C52 C 0.2024(4) 1.0453(7) 0.30130(19) 0.068(2) Uani 1 1 d .
H52 H 0.2365 1.0183 0.3112 0.081 Uiso 1 1 calc R
C53 C 0.1270(4) 1.1513(8) 0.2892(2) 0.081(3) Uani 1 1 d .
H53 H 0.1011 1.2112 0.2897 0.098 Uiso 1 1 calc R
C54 C 0.1229(4) 1.0572(8) 0.2678(2) 0.075(3) Uani 1 1 d .
H54 H 0.0941 1.0411 0.2517 0.090 Uiso 1 1 calc R
Cd1 Cd 0.20509(3) 0.23090(5) 0.354850(15) 0.0717(2) Uani 1 1 d .
Cd2 Cd 0.5000 1.32539(6) 0.2500 0.0520(3) Uani 1 2 d S
N1 N 0.2670(3) 0.3668(5) 0.34669(14) 0.0562(16) Uani 1 1 d .
N2 N 0.3021(3) 0.5387(5) 0.34163(14) 0.0658(19) Uani 1 1 d .
N3 N 0.1761(3) 1.1407(6) 0.30959(17) 0.0716(19) Uani 1 1 d .
N4 N 0.1714(3) 0.9932(6) 0.27592(15) 0.0664(19) Uani 1 1 d .
N5 N 0.4050(3) 1.0113(5) 0.26863(15) 0.0623(18) Uani 1 1 d .
N6 N 0.4421(3) 1.1860(5) 0.26663(15) 0.0626(18) Uani 1 1 d .
O1 O 0.4448(2) -0.3608(5) 0.70278(11) 0.0697(16) Uani 1 1 d .
O2 O 0.5260(3) -0.4498(5) 0.70800(11) 0.0778(18) Uani 1 1 d .
O3 O 0.4326(2) -0.5966(5) 0.56551(11) 0.0742(16) Uani 1 1 d .
O4 O 0.4886(3) -0.7891(5) 0.42360(17) 0.130(3) Uani 1 1 d .
O5 O 0.6376(4) -1.1865(8) 0.3771(2) 0.140(4) Uani 1 1 d .
O6 O 0.6263(3) -1.0865(8) 0.33133(19) 0.143(3) Uani 1 1 d .
O7 O 0.3821(2) -0.3472(5) 0.43795(12) 0.0792(17) Uani 1 1 d .
O8 O 0.3018(3) 0.0977(5) 0.35553(15) 0.0858(19) Uani 1 1 d .
O9 O 0.2323(3) 0.0794(5) 0.38521(13) 0.0827(17) Uani 1 1 d .
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
O1 C1 O2 122.5(7) . .
O1 C1 C2 118.6(8) . .
O2 C1 C2 118.8(8) . .
O1 C1 Cd2 58.8(4) . 5_666
O2 C1 Cd2 63.8(4) . 5_666
C2 C1 Cd2 176.5(6) . 5_666
C7 C2 C3 122.1(7) . .
C7 C2 C1 120.2(8) . .
C3 C2 C1 117.5(8) . .
C4 C3 C2 118.2(8) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C5 C4 C3 118.5(8) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 O3 122.0(7) . .
C4 C5 C6 123.6(7) . .
O3 C5 C6 114.4(7) . .
C7 C6 C5 117.0(8) . .
C7 C6 H6 121.5 . .
C5 C6 H6 121.5 . .
C2 C7 C6 120.5(8) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O3 C8 C9 103.2(6) . .
O3 C8 H8A 111.1 . .
C9 C8 H8A 111.1 . .
O3 C8 H8B 111.1 . .
C9 C8 H8B 111.1 . .
H8A C8 H8B 109.1 . .
C10 C9 C14 121.8(7) . .
C10 C9 C8 119.7(7) . .
C14 C9 C8 118.3(7) . .
C9 C10 C11 118.3(7) . .
C9 C10 C15 121.2(7) . .
C11 C10 C15 120.4(7) . .
C12 C11 C10 120.6(7) . .
C12 C11 C16 120.4(7) . .
C10 C11 C16 119.0(7) . .
C11 C12 C13 119.3(7) . .
C11 C12 C17 120.0(7) . .
C13 C12 C17 120.7(7) . .
C14 C13 C12 120.6(7) . .
C14 C13 C18 119.5(7) . .
C12 C13 C18 119.8(7) . .
C13 C14 C9 119.3(7) . .
C13 C14 C19 120.4(7) . .
C9 C14 C19 120.3(7) . .
C10 C15 H15C 109.5 . .
C10 C15 H15A 109.5 . .
H15C C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15C C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C16 C11 102.0(7) . .
O4 C16 H16A 111.4 . .
C11 C16 H16A 111.4 . .
O4 C16 H16B 111.4 . .
C11 C16 H16B 111.4 . .
H16A C16 H16B 109.2 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C18 C13 103.7(6) . .
O7 C18 H18A 111.0 . .
C13 C18 H18A 111.0 . .
O7 C18 H18B 111.0 . .
C13 C18 H18B 111.0 . .
H18A C18 H18B 109.0 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 O4 126.7(10) . .
C25 C20 C21 119.7(10) . .
O4 C20 C21 112.7(10) . .
C22 C21 C20 121.8(11) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 110.9(11) . .
C21 C22 H22 124.5 . .
C23 C22 H22 124.5 . .
C24 C23 C22 125.5(13) . .
C24 C23 C26 116.9(12) . .
C22 C23 C26 117.3(11) . .
C23 C24 C25 119.5(11) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C20 C25 C24 122.5(9) . .
C20 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
O5 C26 O6 127.3(16) . .
O5 C26 C23 117.8(13) . .
O6 C26 C23 113.1(15) . .
O7 C27 C28 116.0(7) . .
O7 C27 C32 120.1(7) . .
C28 C27 C32 123.8(8) . .
C27 C28 C29 119.0(8) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 119.5(8) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 122.0(8) . .
C29 C30 C33 118.9(8) . .
C31 C30 C33 119.1(8) . .
C30 C31 C32 119.2(8) . .
C30 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
C27 C32 C31 116.5(8) . .
C27 C32 H32 121.7 . .
C31 C32 H32 121.7 . .
O8 C33 O9 124.3(9) . .
O8 C33 C30 120.6(8) . .
O9 C33 C30 114.9(8) . .
N1 C34 N2 107.3(7) . .
N1 C34 H34 126.3 . .
N2 C34 H34 126.3 . .
C36 C35 N2 102.8(8) . .
C36 C35 H35 128.6 . .
N2 C35 H35 128.6 . .
N1 C36 C35 109.8(8) . .
N1 C36 H36 125.1 . .
C35 C36 H36 125.1 . .
N2 C37 C38 112.0(6) . .
N2 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
N2 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C39 C38 C43 123.8(8) . .
C39 C38 C37 117.3(8) . .
C43 C38 C37 118.6(9) . .
C38 C39 C40 117.1(8) . .
C38 C39 C45 122.6(7) . .
C40 C39 C45 120.4(8) . .
C41 C40 C39 119.4(8) . .
C41 C40 C51 120.9(8) . .
C39 C40 C51 119.7(8) . .
C42 C41 C40 121.4(8) . .
C42 C41 C46 120.6(7) . .
C40 C41 C46 118.0(8) . .
C41 C42 C43 122.3(8) . .
C41 C42 C47 119.4(8) . .
C43 C42 C47 118.3(9) . .
C38 C43 C42 116.1(9) . .
C38 C43 C44 122.3(8) . .
C42 C43 C44 121.6(9) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C39 C45 H45A 109.5 . .
C39 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C39 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N5 C47 C42 108.6(6) . .
N5 C47 H47A 110.0 . .
C42 C47 H47A 110.0 . .
N5 C47 H47B 110.0 . .
C42 C47 H47B 110.0 . .
H47A C47 H47B 108.4 . .
N6 C48 N5 108.8(7) . .
N6 C48 H48 125.6 . .
N5 C48 H48 125.6 . .
C50 C49 N6 107.3(7) . .
C50 C49 H49 126.3 . .
N6 C49 H49 126.3 . .
C49 C50 N5 106.9(7) . .
C49 C50 H50 126.5 . .
N5 C50 H50 126.5 . .
C40 C51 N4 107.5(6) . .
C40 C51 H51A 110.2 . .
N4 C51 H51A 110.2 . .
C40 C51 H51B 110.2 . .
N4 C51 H51B 110.2 . .
H51A C51 H51B 108.5 . .
N3 C52 N4 109.1(8) . .
N3 C52 H52 125.5 . .
N4 C52 H52 125.5 . .
N3 C53 C54 108.8(9) . .
N3 C53 H53 125.6 . .
C54 C53 H53 125.6 . .
N4 C54 C53 104.6(8) . .
N4 C54 H54 127.7 . .
C53 C54 H54 127.7 . .
O5 Cd1 N3 113.0(4) 3_465 1_545
O5 Cd1 O9 106.5(2) 3_465 .
N3 Cd1 O9 99.9(2) 1_545 .
O5 Cd1 N1 108.0(3) 3_465 .
N3 Cd1 N1 110.7(2) 1_545 .
O9 Cd1 N1 118.8(2) . .
N6 Cd2 N6 91.1(3) 2_655 .
N6 Cd2 O1 100.2(2) 2_655 6_565
N6 Cd2 O1 94.1(2) . 6_565
N6 Cd2 O1 94.1(2) 2_655 5_666
N6 Cd2 O1 100.2(2) . 5_666
O1 Cd2 O1 159.6(3) 6_565 5_666
N6 Cd2 O2 88.5(2) 2_655 6_565
N6 Cd2 O2 149.1(2) . 6_565
O1 Cd2 O2 55.69(18) 6_565 6_565
O1 Cd2 O2 110.69(18) 5_666 6_565
N6 Cd2 O2 149.1(2) 2_655 5_666
N6 Cd2 O2 88.5(2) . 5_666
O1 Cd2 O2 110.69(18) 6_565 5_666
O1 Cd2 O2 55.69(18) 5_666 5_666
O2 Cd2 O2 107.1(3) 6_565 5_666
N6 Cd2 C1 94.3(2) 2_655 6_565
N6 Cd2 C1 121.5(3) . 6_565
O1 Cd2 C1 27.7(2) 6_565 6_565
O1 Cd2 C1 137.3(3) 5_666 6_565
O2 Cd2 C1 28.0(2) 6_565 6_565
O2 Cd2 C1 112.10(19) 5_666 6_565
N6 Cd2 C1 121.5(3) 2_655 5_666
N6 Cd2 C1 94.3(2) . 5_666
O1 Cd2 C1 137.3(2) 6_565 5_666
O1 Cd2 C1 27.7(2) 5_666 5_666
O2 Cd2 C1 112.10(19) 6_565 5_666
O2 Cd2 C1 28.0(2) 5_666 5_666
C1 Cd2 C1 129.5(3) 6_565 5_666
C34 N1 C36 109.1(7) . .
C34 N1 Cd1 123.1(6) . .
C36 N1 Cd1 127.3(5) . .
C34 N2 C35 110.9(7) . .
C34 N2 C37 122.8(8) . .
C35 N2 C37 126.0(8) . .
C52 N3 C53 108.1(8) . .
C52 N3 Cd1 119.7(7) . 1_565
C53 N3 Cd1 131.0(7) . 1_565
C52 N4 C54 109.4(8) . .
C52 N4 C51 125.8(8) . .
C54 N4 C51 124.4(8) . .
C48 N5 C50 107.8(6) . .
C48 N5 C47 121.8(6) . .
C50 N5 C47 130.1(6) . .
C48 N6 C49 109.1(6) . .
C48 N6 Cd2 121.7(5) . .
C49 N6 Cd2 127.7(5) . .
C1 O1 Cd2 93.5(5) . 5_666
C1 O2 Cd2 88.2(5) . 5_666
C5 O3 C8 114.4(6) . .
C20 O4 C16 114.2(7) . .
C26 O5 Cd1 110.5(9) . 3_535
C27 O7 C18 116.8(6) . .
C33 O9 Cd1 105.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.246(9) .
C1 O2 1.257(9) .
C1 C2 1.528(10) .
C1 Cd2 2.676(7) 5_666
C2 C7 1.384(10) .
C2 C3 1.410(10) .
C3 C4 1.406(9) .
C3 H3 0.9300 .
C4 C5 1.383(10) .
C4 H4 0.9300 .
C5 O3 1.395(8) .
C5 C6 1.417(10) .
C6 C7 1.386(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.479(7) .
C8 C9 1.545(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.398(9) .
C9 C14 1.407(10) .
C10 C11 1.420(10) .
C10 C15 1.568(10) .
C11 C12 1.409(10) .
C11 C16 1.550(10) .
C12 C13 1.414(10) .
C12 C17 1.552(9) .
C13 C14 1.393(9) .
C13 C18 1.513(9) .
C14 C19 1.540(9) .
C15 H15C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C16 O4 1.434(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O7 1.482(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C25 1.294(11) .
C20 O4 1.391(10) .
C20 C21 1.494(14) .
C21 C22 1.441(15) .
C21 H21 0.9300 .
C22 C23 1.480(15) .
C22 H22 0.9300 .
C23 C24 1.348(11) .
C23 C26 1.561(18) .
C24 C25 1.397(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O5 1.197(16) .
C26 O6 1.284(14) .
C27 O7 1.375(8) .
C27 C28 1.389(10) .
C27 C32 1.408(10) .
C28 C29 1.401(10) .
C28 H28 0.9300 .
C29 C30 1.391(10) .
C29 H29 0.9300 .
C30 C31 1.410(10) .
C30 C33 1.526(11) .
C31 C32 1.443(10) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O8 1.216(9) .
C33 O9 1.278(9) .
C34 N1 1.318(8) .
C34 N2 1.369(9) .
C34 H34 0.9300 .
C35 C36 1.387(10) .
C35 N2 1.399(9) .
C35 H35 0.9300 .
C36 N1 1.377(9) .
C36 H36 0.9300 .
C37 N2 1.516(9) .
C37 C38 1.538(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.418(11) .
C38 C43 1.423(11) .
C39 C40 1.444(10) .
C39 C45 1.528(10) .
C40 C41 1.421(10) .
C40 C51 1.496(10) .
C41 C42 1.364(10) .
C41 C46 1.551(9) .
C42 C43 1.430(10) .
C42 C47 1.520(10) .
C43 C44 1.522(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N5 1.478(8) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N6 1.337(8) .
C48 N5 1.368(8) .
C48 H48 0.9300 .
C49 C50 1.371(10) .
C49 N6 1.400(8) .
C49 H49 0.9300 .
C50 N5 1.412(9) .
C50 H50 0.9300 .
C51 N4 1.500(9) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 N3 1.330(9) .
C52 N4 1.367(9) .
C52 H52 0.9300 .
C53 N3 1.385(10) .
C53 C54 1.400(11) .
C53 H53 0.9300 .
C54 N4 1.391(10) .
C54 H54 0.9300 .
Cd1 O5 2.179(9) 3_465
Cd1 N3 2.204(7) 1_545
Cd1 O9 2.208(5) .
Cd1 N1 2.210(6) .
Cd2 N6 2.281(6) 2_655
Cd2 N6 2.281(6) .
Cd2 O1 2.293(5) 6_565
Cd2 O1 2.293(5) 5_666
Cd2 O2 2.402(5) 6_565
Cd2 O2 2.402(5) 5_666
Cd2 C1 2.676(7) 6_565
Cd2 C1 2.676(7) 5_666
N3 Cd1 2.204(7) 1_565
O1 Cd2 2.293(5) 5_666
O2 Cd2 2.402(5) 5_666
O5 Cd1 2.179(9) 3_535
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
O1 C1 C2 C7 -21.1(10) . .
O2 C1 C2 C7 159.2(7) . .
Cd2 C1 C2 C7 -63(11) 5_666 .
O1 C1 C2 C3 154.5(7) . .
O2 C1 C2 C3 -25.2(10) . .
Cd2 C1 C2 C3 112(11) 5_666 .
C7 C2 C3 C4 -1.3(12) . .
C1 C2 C3 C4 -176.8(7) . .
C2 C3 C4 C5 -1.5(12) . .
C3 C4 C5 O3 -178.9(7) . .
C3 C4 C5 C6 3.4(13) . .
C4 C5 C6 C7 -2.5(12) . .
O3 C5 C6 C7 179.7(6) . .
C3 C2 C7 C6 2.2(12) . .
C1 C2 C7 C6 177.6(6) . .
C5 C6 C7 C2 -0.3(11) . .
O3 C8 C9 C10 -112.9(7) . .
O3 C8 C9 C14 72.0(8) . .
C14 C9 C10 C11 2.4(12) . .
C8 C9 C10 C11 -172.6(7) . .
C14 C9 C10 C15 -177.3(8) . .
C8 C9 C10 C15 7.7(11) . .
C9 C10 C11 C12 -2.2(12) . .
C15 C10 C11 C12 177.5(8) . .
C9 C10 C11 C16 -179.9(7) . .
C15 C10 C11 C16 -0.2(11) . .
C10 C11 C12 C13 0.2(12) . .
C16 C11 C12 C13 177.9(7) . .
C10 C11 C12 C17 177.8(7) . .
C16 C11 C12 C17 -4.5(12) . .
C11 C12 C13 C14 1.6(12) . .
C17 C12 C13 C14 -175.9(7) . .
C11 C12 C13 C18 -174.4(7) . .
C17 C12 C13 C18 8.1(12) . .
C12 C13 C14 C9 -1.4(12) . .
C18 C13 C14 C9 174.6(7) . .
C12 C13 C14 C19 176.7(7) . .
C18 C13 C14 C19 -7.3(11) . .
C10 C9 C14 C13 -0.6(12) . .
C8 C9 C14 C13 174.4(7) . .
C10 C9 C14 C19 -178.8(7) . .
C8 C9 C14 C19 -3.8(11) . .
C12 C11 C16 O4 83.9(9) . .
C10 C11 C16 O4 -98.4(9) . .
C14 C13 C18 O7 89.5(8) . .
C12 C13 C18 O7 -94.5(8) . .
C25 C20 C21 C22 0(2) . .
O4 C20 C21 C22 169.9(13) . .
C20 C21 C22 C23 0(2) . .
C21 C22 C23 C24 0(2) . .
C21 C22 C23 C26 -173.9(12) . .
C22 C23 C24 C25 0(2) . .
C26 C23 C24 C25 173.9(11) . .
O4 C20 C25 C24 -168.4(11) . .
C21 C20 C25 C24 0.0(19) . .
C23 C24 C25 C20 0.0(18) . .
C24 C23 C26 O5 -32(2) . .
C22 C23 C26 O5 142.1(15) . .
C24 C23 C26 O6 162.0(11) . .
C22 C23 C26 O6 -23.6(17) . .
O7 C27 C28 C29 176.3(6) . .
C32 C27 C28 C29 -1.9(12) . .
C27 C28 C29 C30 2.9(11) . .
C28 C29 C30 C31 -1.5(11) . .
C28 C29 C30 C33 179.9(6) . .
C29 C30 C31 C32 -0.9(11) . .
C33 C30 C31 C32 177.7(7) . .
O7 C27 C32 C31 -178.6(7) . .
C28 C27 C32 C31 -0.4(12) . .
C30 C31 C32 C27 1.8(11) . .
C29 C30 C33 O8 17.8(12) . .
C31 C30 C33 O8 -160.9(8) . .
C29 C30 C33 O9 -166.4(7) . .
C31 C30 C33 O9 15.0(11) . .
N2 C35 C36 N1 -0.2(8) . .
N2 C37 C38 C39 83.8(9) . .
N2 C37 C38 C43 -102.3(9) . .
C43 C38 C39 C40 1.8(11) . .
C37 C38 C39 C40 175.4(6) . .
C43 C38 C39 C45 -178.4(7) . .
C37 C38 C39 C45 -4.8(10) . .
C38 C39 C40 C41 -3.0(10) . .
C45 C39 C40 C41 177.2(6) . .
C38 C39 C40 C51 179.9(6) . .
C45 C39 C40 C51 0.1(10) . .
C39 C40 C41 C42 3.9(10) . .
C51 C40 C41 C42 -179.0(7) . .
C39 C40 C41 C46 -173.2(6) . .
C51 C40 C41 C46 3.9(10) . .
C40 C41 C42 C43 -3.5(11) . .
C46 C41 C42 C43 173.5(6) . .
C40 C41 C42 C47 177.2(6) . .
C46 C41 C42 C47 -5.8(10) . .
C39 C38 C43 C42 -1.3(11) . .
C37 C38 C43 C42 -174.8(6) . .
C39 C38 C43 C44 178.3(7) . .
C37 C38 C43 C44 4.8(11) . .
C41 C42 C43 C38 2.1(11) . .
C47 C42 C43 C38 -178.6(6) . .
C41 C42 C43 C44 -177.5(7) . .
C47 C42 C43 C44 1.8(10) . .
C41 C42 C47 N5 79.7(9) . .
C43 C42 C47 N5 -99.7(8) . .
N6 C49 C50 N5 0.6(9) . .
C41 C40 C51 N4 -84.8(8) . .
C39 C40 C51 N4 92.2(8) . .
N3 C53 C54 N4 -1.2(9) . .
N2 C34 N1 C36 1.1(8) . .
N2 C34 N1 Cd1 -171.4(4) . .
C35 C36 N1 C34 -0.6(8) . .
C35 C36 N1 Cd1 171.5(5) . .
O5 Cd1 N1 C34 -1.3(6) 3_465 .
N3 Cd1 N1 C34 122.9(6) 1_545 .
O9 Cd1 N1 C34 -122.5(5) . .
O5 Cd1 N1 C36 -172.4(6) 3_465 .
N3 Cd1 N1 C36 -48.2(6) 1_545 .
O9 Cd1 N1 C36 66.4(6) . .
N1 C34 N2 C35 -1.2(8) . .
N1 C34 N2 C37 -175.6(6) . .
C36 C35 N2 C34 0.8(8) . .
C36 C35 N2 C37 175.0(6) . .
C38 C37 N2 C34 -117.8(8) . .
C38 C37 N2 C35 68.7(10) . .
N4 C52 N3 C53 -0.2(9) . .
N4 C52 N3 Cd1 169.0(4) . 1_565
C54 C53 N3 C52 0.8(9) . .
C54 C53 N3 Cd1 -166.6(5) . 1_565
N3 C52 N4 C54 -0.6(8) . .
N3 C52 N4 C51 -174.2(6) . .
C53 C54 N4 C52 1.1(8) . .
C53 C54 N4 C51 174.8(6) . .
C40 C51 N4 C52 -10.3(10) . .
C40 C51 N4 C54 177.0(7) . .
N6 C48 N5 C50 -0.3(9) . .
N6 C48 N5 C47 -174.9(7) . .
C49 C50 N5 C48 -0.2(9) . .
C49 C50 N5 C47 173.7(8) . .
C42 C47 N5 C48 -153.5(7) . .
C42 C47 N5 C50 33.3(12) . .
N5 C48 N6 C49 0.7(9) . .
N5 C48 N6 Cd2 167.9(5) . .
C50 C49 N6 C48 -0.9(9) . .
C50 C49 N6 Cd2 -167.1(6) . .
N6 Cd2 N6 C48 -38.1(5) 2_655 .
O1 Cd2 N6 C48 62.2(6) 6_565 .
O1 Cd2 N6 C48 -132.5(6) 5_666 .
O2 Cd2 N6 C48 50.8(8) 6_565 .
O2 Cd2 N6 C48 172.8(6) 5_666 .
C1 Cd2 N6 C48 57.6(7) 6_565 .
C1 Cd2 N6 C48 -159.8(6) 5_666 .
N6 Cd2 N6 C49 126.5(7) 2_655 .
O1 Cd2 N6 C49 -133.2(6) 6_565 .
O1 Cd2 N6 C49 32.2(7) 5_666 .
O2 Cd2 N6 C49 -144.6(6) 6_565 .
O2 Cd2 N6 C49 -22.6(6) 5_666 .
C1 Cd2 N6 C49 -137.7(6) 6_565 .
C1 Cd2 N6 C49 4.9(7) 5_666 .
O2 C1 O1 Cd2 2.5(8) . 5_666
C2 C1 O1 Cd2 -177.3(6) . 5_666
O1 C1 O2 Cd2 -2.3(8) . 5_666
C2 C1 O2 Cd2 177.4(6) . 5_666
C4 C5 O3 C8 -19.9(10) . .
C6 C5 O3 C8 157.9(6) . .
C9 C8 O3 C5 -165.3(6) . .
C25 C20 O4 C16 -33.0(18) . .
C21 C20 O4 C16 157.9(10) . .
C11 C16 O4 C20 173.5(9) . .
O6 C26 O5 Cd1 -2(2) . 3_535
C23 C26 O5 Cd1 -165.6(9) . 3_535
C28 C27 O7 C18 -171.7(6) . .
C32 C27 O7 C18 6.5(10) . .
C13 C18 O7 C27 -177.9(6) . .
O8 C33 O9 Cd1 -2.9(10) . .
C30 C33 O9 Cd1 -178.5(5) . .
O5 Cd1 O9 C33 -163.9(6) 3_465 .
N3 Cd1 O9 C33 78.3(6) 1_545 .
N1 Cd1 O9 C33 -42.0(6) . .
