#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506010.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_4506010
loop_
_publ_author_name
'Wang, Xianjuan'
'Liu, Yanhua'
'Xu, Chunying'
'Guo, Qianqian'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Series of Cd(II) Metal--Organic Frameworks Based on a Flexible Tripodal
 Ligand and Polycarboxylate Acids: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2435
_journal_paper_doi               10.1021/cg3000729
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C46 H46 Cd2 N18 O11, H2 O'
_chemical_formula_sum            'C46 H52 Cd2 N18 O12'
_chemical_formula_weight         1273.85
_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                 106.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.996(3)
_cell_length_b                   11.340(2)
_cell_length_c                   34.124(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5181(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.238
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                7114
_reflns_number_total             9084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000729_si_002.cif
_cod_data_source_block           5
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4506010
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 -0.39241(4) 0.77460(5) 0.713961(17) 0.0365(2) Uani 1 1 d .
Cd2 Cd 0.23487(5) 0.62743(6) 0.94377(2) 0.0521(3) Uani 1 1 d .
O1 O 0.1073(5) 0.7422(7) 0.9571(2) 0.070(2) Uani 1 1 d .
H1A H 0.0976 0.8116 0.9501 0.105 Uiso 1 1 d R
O3 O -0.5462(4) 0.6614(5) 0.72613(19) 0.0513(15) Uani 1 1 d .
O4 O -0.4932(5) 0.6370(6) 0.6711(2) 0.0573(17) Uani 1 1 d .
O5 O -0.4186(4) 0.8957(5) 0.76955(17) 0.0463(14) Uani 1 1 d .
O6 O -0.2702(5) 0.8891(5) 0.7614(2) 0.0510(15) Uani 1 1 d .
O7 O -0.9940(5) 0.3980(7) 0.6096(3) 0.074(2) Uani 1 1 d .
O8 O -0.9932(6) 0.4994(8) 0.5565(3) 0.091(3) Uani 1 1 d .
O9 O -0.8873(7) 0.6272(7) 0.5320(2) 0.083(2) Uani 1 1 d .
O10 O -0.7653(11) 0.7412(14) 0.5593(4) 0.182(7) Uani 1 1 d .
O12 O 0.3230(7) 0.6439(8) 1.0125(2) 0.092(3) Uani 1 1 d .
H12D H 0.3595 0.7010 1.0133 0.137 Uiso 1 1 d R
N1 N -0.1759(6) 0.7124(6) 0.6416(2) 0.0471(18) Uani 1 1 d .
N2 N -0.2589(7) 0.7377(8) 0.6099(3) 0.069(2) Uani 1 1 d .
N3 N -0.2926(6) 0.7717(7) 0.6686(3) 0.0522(19) Uani 1 1 d .
N4 N 0.2507(5) 0.9526(6) 0.7179(2) 0.0425(16) Uani 1 1 d .
N5 N 0.1701(6) 1.0252(6) 0.7046(3) 0.0537(19) Uani 1 1 d .
N6 N 0.2988(5) 1.1169(6) 0.7489(2) 0.0473(18) Uani 1 1 d .
N7 N 0.1138(6) 0.5724(6) 0.8108(2) 0.0502(18) Uani 1 1 d .
N8 N 0.0406(6) 0.6532(8) 0.8108(3) 0.063(2) Uani 1 1 d .
N9 N 0.1402(7) 0.6175(7) 0.8747(2) 0.060(2) Uani 1 1 d .
N10 N 0.5927(5) 0.5722(6) 0.84531(19) 0.0419(16) Uani 1 1 d .
N11 N 0.6135(7) 0.5004(7) 0.8784(2) 0.061(2) Uani 1 1 d .
N12 N 0.4943(6) 0.4203(7) 0.8266(2) 0.0514(18) Uani 1 1 d .
N13 N 0.8581(7) 0.7018(7) 1.0089(3) 0.064(2) Uani 1 1 d .
N14 N 0.9490(8) 0.6440(10) 1.0183(4) 0.091(3) Uani 1 1 d .
N15 N 0.1627(7) 0.4606(7) 0.9613(3) 0.063(2) Uani 1 1 d .
N16 N 0.4117(6) 0.9254(6) 0.9193(3) 0.056(2) Uani 1 1 d .
N17 N 0.3179(9) 0.9708(9) 0.8994(4) 0.104(4) Uani 1 1 d .
N18 N 0.3049(7) 0.8007(7) 0.9315(3) 0.067(2) Uani 1 1 d .
C1 C -0.3267(8) 0.7717(9) 0.6282(3) 0.062(3) Uani 1 1 d .
H1 H -0.3916 0.7933 0.6139 0.075 Uiso 1 1 calc R
C2 C -0.1985(7) 0.7349(8) 0.6758(3) 0.051(2) Uani 1 1 d .
H2 H -0.1541 0.7262 0.7018 0.061 Uiso 1 1 calc R
C3 C -0.0905(6) 0.6546(9) 0.6343(3) 0.053(2) Uani 1 1 d .
H3A H -0.0778 0.6887 0.6102 0.063 Uiso 1 1 calc R
H3B H -0.1055 0.5716 0.6288 0.063 Uiso 1 1 calc R
C4 C 0.0022(7) 0.6666(8) 0.6705(3) 0.046(2) Uani 1 1 d .
C5 C 0.0170(7) 0.5890(8) 0.7031(3) 0.048(2) Uani 1 1 d .
C6 C -0.0590(9) 0.4932(8) 0.7024(4) 0.072(3) Uani 1 1 d .
H6A H -0.0791 0.4973 0.7269 0.109 Uiso 1 1 calc R
H6B H -0.0297 0.4175 0.7007 0.109 Uiso 1 1 calc R
H6C H -0.1162 0.5041 0.6790 0.109 Uiso 1 1 calc R
C7 C 0.0998(6) 0.6009(7) 0.7366(3) 0.0432(19) Uani 1 1 d .
C8 C 0.1168(9) 0.5159(8) 0.7725(3) 0.060(3) Uani 1 1 d .
H8A H 0.1812 0.4781 0.7768 0.072 Uiso 1 1 calc R
H8B H 0.0661 0.4548 0.7655 0.072 Uiso 1 1 calc R
C9 C 0.1677(8) 0.5509(8) 0.8471(3) 0.056(2) Uani 1 1 d .
H9 H 0.2194 0.4962 0.8537 0.067 Uiso 1 1 calc R
C10 C 0.0634(8) 0.6762(10) 0.8504(3) 0.065(3) Uani 1 1 d .
H10 H 0.0275 0.7308 0.8607 0.078 Uiso 1 1 calc R
C11 C 0.1744(7) 0.6829(8) 0.7364(3) 0.047(2) Uani 1 1 d .
C12 C 0.2667(8) 0.6983(9) 0.7733(4) 0.067(3) Uani 1 1 d .
H12A H 0.2823 0.6247 0.7877 0.101 Uiso 1 1 calc R
H12B H 0.2536 0.7570 0.7914 0.101 Uiso 1 1 calc R
H12C H 0.3222 0.7227 0.7641 0.101 Uiso 1 1 calc R
C13 C 0.1632(6) 0.7557(7) 0.7026(3) 0.0411(19) Uani 1 1 d .
C14 C 0.2481(7) 0.8354(7) 0.6985(3) 0.047(2) Uani 1 1 d .
H14A H 0.3112 0.7959 0.7107 0.057 Uiso 1 1 calc R
H14B H 0.2413 0.8464 0.6696 0.057 Uiso 1 1 calc R
C15 C 0.3260(6) 1.0079(7) 0.7437(3) 0.0424(19) Uani 1 1 d .
H15 H 0.3884 0.9753 0.7563 0.051 Uiso 1 1 calc R
C16 C 0.2038(6) 1.1212(7) 0.7247(3) 0.047(2) Uani 1 1 d .
H16 H 0.1647 1.1885 0.7226 0.056 Uiso 1 1 calc R
C17 C 0.0741(7) 0.7510(8) 0.6691(3) 0.045(2) Uani 1 1 d .
C18 C 0.0594(8) 0.8373(9) 0.6342(3) 0.066(3) Uani 1 1 d .
H18A H -0.0103 0.8554 0.6234 0.098 Uiso 1 1 calc R
H18B H 0.0832 0.8030 0.6131 0.098 Uiso 1 1 calc R
H18C H 0.0960 0.9082 0.6440 0.098 Uiso 1 1 calc R
C19 C 0.2577(9) 0.8936(11) 0.9075(5) 0.088(4) Uani 1 1 d .
H19 H 0.1885 0.9003 0.8978 0.105 Uiso 1 1 calc R
C20 C 0.4007(7) 0.8298(9) 0.9382(3) 0.057(2) Uani 1 1 d .
H20 H 0.4537 0.7862 0.9545 0.069 Uiso 1 1 calc R
C21 C 0.4998(10) 0.9827(8) 0.9180(4) 0.070(3) Uani 1 1 d .
H21A H 0.5202 1.0367 0.9410 0.084 Uiso 1 1 calc R
H21B H 0.4855 1.0292 0.8931 0.084 Uiso 1 1 calc R
C22 C 0.5862(7) 0.9006(7) 0.9193(3) 0.050(2) Uani 1 1 d .
C23 C 0.5776(6) 0.8292(7) 0.8843(3) 0.0428(19) Uani 1 1 d .
C24 C 0.4839(8) 0.8290(8) 0.8489(3) 0.056(2) Uani 1 1 d .
H24A H 0.4536 0.9057 0.8462 0.084 Uiso 1 1 calc R
H24B H 0.4381 0.7716 0.8538 0.084 Uiso 1 1 calc R
H24C H 0.4999 0.8095 0.8242 0.084 Uiso 1 1 calc R
C25 C 0.6569(7) 0.7540(7) 0.8838(3) 0.0418(19) Uani 1 1 d .
C26 C 0.6488(6) 0.6824(8) 0.8458(3) 0.047(2) Uani 1 1 d .
H26A H 0.6157 0.7290 0.8218 0.056 Uiso 1 1 calc R
H26B H 0.7154 0.6636 0.8444 0.056 Uiso 1 1 calc R
C27 C 0.7446(7) 0.7501(8) 0.9168(3) 0.048(2) Uani 1 1 d .
C28 C 0.8291(7) 0.6746(10) 0.9140(3) 0.064(3) Uani 1 1 d .
H28A H 0.8541 0.7027 0.8924 0.097 Uiso 1 1 calc R
H28B H 0.8064 0.5948 0.9084 0.097 Uiso 1 1 calc R
H28C H 0.8813 0.6775 0.9395 0.097 Uiso 1 1 calc R
C29 C 0.7502(8) 0.8194(8) 0.9518(3) 0.053(2) Uani 1 1 d .
C30 C 0.6700(8) 0.8913(8) 0.9530(3) 0.057(2) Uani 1 1 d .
C31 C 0.6740(11) 0.9580(11) 0.9924(4) 0.089(4) Uani 1 1 d .
H31A H 0.6075 0.9799 0.9922 0.133 Uiso 1 1 calc R
H31B H 0.7139 1.0277 0.9942 0.133 Uiso 1 1 calc R
H31C H 0.7029 0.9083 1.0156 0.133 Uiso 1 1 calc R
C32 C 0.8471(9) 0.8128(10) 0.9872(4) 0.076(3) Uani 1 1 d .
H32A H 0.9035 0.8236 0.9764 0.091 Uiso 1 1 calc R
H32B H 0.8481 0.8766 1.0062 0.091 Uiso 1 1 calc R
C33 C 0.2037(8) 0.3654(9) 0.9789(3) 0.066(3) Uani 1 1 d .
H33 H 0.2703 0.3462 0.9826 0.079 Uiso 1 1 calc R
C34 C 0.0663(9) 0.4515(12) 0.9639(4) 0.084(4) Uani 1 1 d .
H34 H 0.0174 0.5084 0.9538 0.101 Uiso 1 1 calc R
C35 C 0.5208(6) 0.5221(7) 0.8147(3) 0.0440(19) Uani 1 1 d .
H35 H 0.4939 0.5548 0.7888 0.053 Uiso 1 1 calc R
C36 C 0.5525(8) 0.4102(8) 0.8660(3) 0.056(2) Uani 1 1 d .
H36 H 0.5496 0.3461 0.8826 0.067 Uiso 1 1 calc R
C37 C -0.5585(6) 0.6245(6) 0.6903(3) 0.0399(19) Uani 1 1 d .
C38 C -0.6568(6) 0.5749(7) 0.6661(2) 0.0370(17) Uani 1 1 d .
C39 C -0.7128(6) 0.4914(6) 0.6798(2) 0.0320(16) Uani 1 1 d .
C40 C -0.3290(6) 0.9219(6) 0.7800(2) 0.0374(18) Uani 1 1 d .
C41 C -0.8082(6) 0.4627(7) 0.6549(2) 0.0358(17) Uani 1 1 d .
H41 H -0.8458 0.4079 0.6644 0.043 Uiso 1 1 calc R
C42 C -0.8484(6) 0.5123(6) 0.6170(2) 0.0373(17) Uani 1 1 d .
C43 C -0.9511(7) 0.4667(8) 0.5935(3) 0.051(2) Uani 1 1 d .
C44 C -0.7934(6) 0.5941(8) 0.6026(2) 0.0415(19) Uani 1 1 d .
C45 C -0.8203(8) 0.6586(11) 0.5608(3) 0.068(3) Uani 1 1 d .
C46 C -0.6996(7) 0.6221(7) 0.6276(3) 0.045(2) Uani 1 1 d .
H46 H -0.6623 0.6766 0.6178 0.054 Uiso 1 1 calc R
O11 O 0.4755(13) 0.2541(13) 0.9691(5) 0.086(5) Uani 0.50 1 d P
H11A H 0.5171 0.2546 0.9568 0.128 Uiso 1 1 d R
O13 O 0.5995(9) 0.5806(10) 0.9603(3) 0.051(3) Uani 0.50 1 d P
H13A H 0.5456 0.5525 0.9480 0.077 Uiso 1 1 d R
O2 O 0.3799(3) 0.5138(3) 0.93120(12) 0.0141(8) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cd1 N6 88.2(3) . 2_546
O4 Cd1 N3 86.9(2) . .
N6 Cd1 N3 90.0(3) 2_546 .
O4 Cd1 O6 170.4(2) . .
N6 Cd1 O6 82.6(2) 2_546 .
N3 Cd1 O6 90.5(2) . .
O4 Cd1 N12 87.1(3) . 2_556
N6 Cd1 N12 175.3(3) 2_546 2_556
N3 Cd1 N12 89.9(3) . 2_556
O6 Cd1 N12 102.1(2) . 2_556
O4 Cd1 O5 131.6(2) . .
N6 Cd1 O5 101.2(2) 2_546 .
N3 Cd1 O5 139.6(2) . .
O6 Cd1 O5 53.6(2) . .
N12 Cd1 O5 81.9(2) 2_556 .
N15 Cd2 N18 174.9(3) . .
N15 Cd2 O12 87.0(3) . .
N18 Cd2 O12 89.2(4) . .
N15 Cd2 O1 89.4(3) . .
N18 Cd2 O1 87.1(3) . .
O12 Cd2 O1 88.3(3) . .
N15 Cd2 N9 93.4(3) . .
N18 Cd2 N9 90.2(3) . .
O12 Cd2 N9 177.2(3) . .
O1 Cd2 N9 89.0(3) . .
N15 Cd2 O2 93.4(2) . .
N18 Cd2 O2 89.9(2) . .
O12 Cd2 O2 89.8(2) . .
O1 Cd2 O2 176.5(2) . .
N9 Cd2 O2 92.9(2) . .
Cd2 O1 H1A 122.9 . .
C37 O4 Cd1 98.4(5) . .
C40 O5 Cd1 89.4(5) . .
C40 O6 Cd1 93.4(5) . .
Cd2 O12 H12D 104.0 . .
C2 N1 N2 107.0(8) . .
C2 N1 C3 131.5(8) . .
N2 N1 C3 120.8(7) . .
C1 N2 N1 104.2(8) . .
C1 N3 C2 103.2(9) . .
C1 N3 Cd1 125.4(7) . .
C2 N3 Cd1 128.6(7) . .
C15 N4 N5 111.0(7) . .
C15 N4 C14 129.5(7) . .
N5 N4 C14 118.9(7) . .
C16 N5 N4 101.1(7) . .
C16 N6 C15 103.0(7) . .
C16 N6 Cd1 126.7(5) . 2_556
C15 N6 Cd1 130.2(6) . 2_556
C9 N7 N8 111.1(8) . .
C9 N7 C8 128.4(8) . .
N8 N7 C8 120.2(8) . .
C10 N8 N7 99.9(8) . .
C9 N9 C10 100.8(8) . .
C9 N9 Cd2 122.5(7) . .
C10 N9 Cd2 136.1(7) . .
C35 N10 N11 108.8(7) . .
C35 N10 C26 130.0(7) . .
N11 N10 C26 121.1(7) . .
C36 N11 N10 103.7(7) . .
C35 N12 C36 103.8(7) . .
C35 N12 Cd1 127.9(6) . 2_546
C36 N12 Cd1 127.5(6) . 2_546
C33 N13 N14 107.4(9) 3_667 .
C33 N13 C32 133.5(10) 3_667 .
N14 N13 C32 119.0(9) . .
C34 N14 N13 103.9(9) 3_667 .
C33 N15 C34 102.6(9) . .
C33 N15 Cd2 129.9(8) . .
C34 N15 Cd2 126.0(7) . .
C20 N16 N17 108.8(8) . .
C20 N16 C21 129.5(9) . .
N17 N16 C21 121.7(8) . .
C19 N17 N16 103.0(9) . .
C20 N18 C19 101.3(9) . .
C20 N18 Cd2 130.1(7) . .
C19 N18 Cd2 127.4(8) . .
N3 C1 N2 113.5(9) . .
N3 C1 H1 123.3 . .
N2 C1 H1 123.3 . .
N3 C2 N1 112.1(9) . .
N3 C2 H2 123.9 . .
N1 C2 H2 123.9 . .
N1 C3 C4 111.9(7) . .
N1 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N1 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C17 C4 C5 121.4(9) . .
C17 C4 C3 119.2(8) . .
C5 C4 C3 119.3(8) . .
C7 C5 C4 119.8(8) . .
C7 C5 C6 120.1(9) . .
C4 C5 C6 120.1(9) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 C11 120.6(8) . .
C5 C7 C8 120.1(9) . .
C11 C7 C8 118.9(9) . .
C7 C8 N7 113.7(7) . .
C7 C8 H8A 108.8 . .
N7 C8 H8A 108.8 . .
C7 C8 H8B 108.8 . .
N7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
N7 C9 N9 111.3(9) . .
N7 C9 H9 124.3 . .
N9 C9 H9 124.3 . .
N9 C10 N8 116.8(9) . .
N9 C10 H10 121.6 . .
N8 C10 H10 121.6 . .
C13 C11 C7 119.7(8) . .
C13 C11 C12 118.6(9) . .
C7 C11 C12 121.6(8) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 C17 120.2(8) . .
C11 C13 C14 121.7(8) . .
C17 C13 C14 117.9(8) . .
N4 C14 C13 114.0(6) . .
N4 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
N4 C14 H14B 108.8 . .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
N4 C15 N6 109.2(7) . .
N4 C15 H15 125.4 . .
N6 C15 H15 125.4 . .
N5 C16 N6 115.8(7) . .
N5 C16 H16 122.1 . .
N6 C16 H16 122.1 . .
C4 C17 C13 117.9(9) . .
C4 C17 C18 122.4(9) . .
C13 C17 C18 119.7(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N17 C19 N18 114.4(11) . .
N17 C19 H19 122.8 . .
N18 C19 H19 122.8 . .
N18 C20 N16 112.4(9) . .
N18 C20 H20 123.8 . .
N16 C20 H20 123.8 . .
N16 C21 C22 114.5(7) . .
N16 C21 H21A 108.6 . .
C22 C21 H21A 108.6 . .
N16 C21 H21B 108.6 . .
C22 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C30 C22 C23 119.9(9) . .
C30 C22 C21 123.1(9) . .
C23 C22 C21 117.0(9) . .
C25 C23 C22 118.9(8) . .
C25 C23 C24 119.8(8) . .
C22 C23 C24 121.2(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 C27 121.2(8) . .
C23 C25 C26 118.5(8) . .
C27 C25 C26 120.1(8) . .
N10 C26 C25 111.9(7) . .
N10 C26 H26A 109.2 . .
C25 C26 H26A 109.2 . .
N10 C26 H26B 109.2 . .
C25 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
C25 C27 C29 118.8(9) . .
C25 C27 C28 119.6(9) . .
C29 C27 C28 121.6(9) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C27 120.1(9) . .
C30 C29 C32 122.7(9) . .
C27 C29 C32 117.2(10) . .
C22 C30 C29 120.9(9) . .
C22 C30 C31 119.7(11) . .
C29 C30 C31 119.4(10) . .
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 . .
N13 C32 C29 112.6(8) . .
N13 C32 H32A 109.1 . .
C29 C32 H32A 109.1 . .
N13 C32 H32B 109.1 . .
C29 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
N15 C33 N13 113.0(10) . 3_667
N15 C33 H33 123.5 . .
N13 C33 H33 123.5 3_667 .
N14 C34 N15 113.1(10) 3_667 .
N14 C34 H34 123.5 3_667 .
N15 C34 H34 123.5 . .
N12 C35 N10 110.3(7) . .
N12 C35 H35 124.9 . .
N10 C35 H35 124.9 . .
N11 C36 N12 113.4(8) . .
N11 C36 H36 123.3 . .
N12 C36 H36 123.3 . .
O4 C37 O3 123.1(8) . .
O4 C37 C38 116.0(8) . .
O3 C37 C38 120.6(8) . .
C46 C38 C39 116.9(7) . .
C46 C38 C37 117.0(7) . .
C39 C38 C37 126.0(7) . .
C38 C39 C41 119.1(7) . .
C38 C39 C40 122.7(7) . 2_446
C41 C39 C40 118.0(7) . 2_446
O6 C40 O5 123.5(8) . .
O6 C40 C39 118.3(7) . 2_456
O5 C40 C39 118.0(7) . 2_456
C42 C41 C39 122.3(7) . .
C42 C41 H41 118.9 . .
C39 C41 H41 118.9 . .
C44 C42 C41 119.5(7) . .
C44 C42 C43 125.4(8) . .
C41 C42 C43 115.1(7) . .
O7 C43 O8 119.2(9) . .
O7 C43 C42 119.9(8) . .
O8 C43 C42 120.9(9) . .
C42 C44 C46 117.5(7) . .
C42 C44 C45 129.3(8) . .
C46 C44 C45 113.1(8) . .
O9 C45 O10 123.1(10) . .
O9 C45 C44 122.4(10) . .
O10 C45 C44 114.4(10) . .
C38 C46 C44 124.7(8) . .
C38 C46 H46 117.7 . .
C44 C46 H46 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.315(6) .
Cd1 N6 2.357(7) 2_546
Cd1 N3 2.367(8) .
Cd1 O6 2.370(6) .
Cd1 N12 2.352(7) 2_556
Cd1 O5 2.454(6) .
Cd2 N15 2.304(8) .
Cd2 N18 2.288(9) .
Cd2 O12 2.317(8) .
Cd2 O1 2.359(7) .
Cd2 N9 2.346(8) .
Cd2 O2 2.544(4) .
O1 H1A 0.8223 .
O3 C37 1.255(11) .
O4 C37 1.278(11) .
O5 C40 1.235(10) .
O6 C40 1.234(10) .
O7 C43 1.208(12) .
O8 C43 1.284(12) .
O9 C45 1.196(13) .
O10 C45 1.223(15) .
O12 H12D 0.8204 .
N1 C2 1.319(12) .
N1 N2 1.368(11) .
N1 C3 1.448(11) .
N2 C1 1.336(14) .
N3 C1 1.323(13) .
N3 C2 1.334(12) .
N4 C15 1.320(11) .
N4 N5 1.363(10) .
N4 C14 1.481(10) .
N5 C16 1.300(11) .
N6 C16 1.346(11) .
N6 C15 1.321(10) .
N6 Cd1 2.357(7) 2_556
N7 C9 1.271(12) .
N7 N8 1.374(11) .
N7 C8 1.469(11) .
N8 C10 1.322(13) .
N9 C9 1.348(12) .
N9 C10 1.329(13) .
N10 C35 1.347(10) .
N10 N11 1.353(10) .
N10 C26 1.473(11) .
N11 C36 1.320(12) .
N12 C35 1.312(11) .
N12 C36 1.359(12) .
N12 Cd1 2.352(7) 2_546
N13 C33 1.308(13) 3_667
N13 N14 1.383(14) .
N13 C32 1.447(13) .
N14 C34 1.290(15) 3_667
N15 C33 1.287(12) .
N15 C34 1.382(15) .
N16 C20 1.292(12) .
N16 N17 1.389(13) .
N16 C21 1.407(14) .
N17 C19 1.300(15) .
N18 C20 1.335(13) .
N18 C19 1.380(14) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.515(13) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C17 1.400(13) .
C4 C5 1.387(13) .
C5 C7 1.377(12) .
C5 C6 1.515(13) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C11 1.400(13) .
C7 C8 1.521(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C13 1.389(13) .
C11 C12 1.529(13) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C17 1.426(12) .
C13 C14 1.532(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.508(13) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.516(14) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C30 1.387(14) .
C22 C23 1.419(12) .
C23 C25 1.404(12) .
C23 C24 1.501(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.404(13) .
C25 C26 1.505(12) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C29 1.414(13) .
C27 C28 1.485(14) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.397(15) .
C29 C32 1.532(14) .
C30 C31 1.531(14) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N13 1.308(13) 3_667
C33 H33 0.9300 .
C34 N14 1.290(14) 3_667
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.493(11) .
C38 C46 1.383(12) .
C38 C39 1.394(11) .
C39 C41 1.395(11) .
C39 C40 1.543(10) 2_446
C40 C39 1.543(10) 2_456
C41 C42 1.372(11) .
C41 H41 0.9300 .
C42 C44 1.384(11) .
C42 C43 1.518(12) .
C44 C46 1.379(12) .
C44 C45 1.549(12) .
C46 H46 0.9300 .
O11 H11A 0.8107 .
O13 H13A 0.8138 .
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
N6 Cd1 O4 C37 90.8(5) 2_546 .
N3 Cd1 O4 C37 -179.2(5) . .
O6 Cd1 O4 C37 106.8(13) . .
N12 Cd1 O4 C37 -89.2(5) 2_556 .
O5 Cd1 O4 C37 -12.7(6) . .
O4 Cd1 O5 C40 168.1(4) . .
N6 Cd1 O5 C40 70.4(5) 2_546 .
N3 Cd1 O5 C40 -33.0(6) . .
O6 Cd1 O5 C40 -1.6(4) . .
N12 Cd1 O5 C40 -113.2(5) 2_556 .
O4 Cd1 O6 C40 -124.4(13) . .
N6 Cd1 O6 C40 -108.3(5) 2_546 .
N3 Cd1 O6 C40 161.8(5) . .
N12 Cd1 O6 C40 71.9(5) 2_556 .
O5 Cd1 O6 C40 1.6(4) . .
C2 N1 N2 C1 -1.4(10) . .
C3 N1 N2 C1 170.2(8) . .
O4 Cd1 N3 C1 43.0(8) . .
N6 Cd1 N3 C1 131.2(8) 2_546 .
O6 Cd1 N3 C1 -146.2(8) . .
N12 Cd1 N3 C1 -44.1(8) 2_556 .
O5 Cd1 N3 C1 -121.4(7) . .
O4 Cd1 N3 C2 -114.7(8) . .
N6 Cd1 N3 C2 -26.5(8) 2_546 .
O6 Cd1 N3 C2 56.1(8) . .
N12 Cd1 N3 C2 158.2(8) 2_556 .
O5 Cd1 N3 C2 80.9(8) . .
C15 N4 N5 C16 -1.2(10) . .
C14 N4 N5 C16 -173.0(7) . .
C9 N7 N8 C10 2.5(11) . .
C8 N7 N8 C10 177.5(9) . .
N15 Cd2 N9 C9 -84.9(8) . .
N18 Cd2 N9 C9 98.7(8) . .
O12 Cd2 N9 C9 177(6) . .
O1 Cd2 N9 C9 -174.2(8) . .
O2 Cd2 N9 C9 8.7(8) . .
N15 Cd2 N9 C10 106.3(11) . .
N18 Cd2 N9 C10 -70.2(11) . .
O12 Cd2 N9 C10 8(7) . .
O1 Cd2 N9 C10 17.0(11) . .
O2 Cd2 N9 C10 -160.1(10) . .
C35 N10 N11 C36 -0.2(10) . .
C26 N10 N11 C36 -177.3(8) . .
C33 N13 N14 C34 -1.4(14) 3_667 3_667
C32 N13 N14 C34 -178.2(10) . 3_667
N18 Cd2 N15 C33 -100(4) . .
O12 Cd2 N15 C33 -58.1(10) . .
O1 Cd2 N15 C33 -146.5(10) . .
N9 Cd2 N15 C33 124.6(10) . .
O2 Cd2 N15 C33 31.5(10) . .
N18 Cd2 N15 C34 64(4) . .
O12 Cd2 N15 C34 105.4(10) . .
O1 Cd2 N15 C34 17.1(10) . .
N9 Cd2 N15 C34 -71.9(10) . .
O2 Cd2 N15 C34 -165.0(10) . .
C20 N16 N17 C19 -1.9(15) . .
C21 N16 N17 C19 179.3(11) . .
N15 Cd2 N18 C20 100(4) . .
O12 Cd2 N18 C20 58.9(10) . .
O1 Cd2 N18 C20 147.2(10) . .
N9 Cd2 N18 C20 -123.8(10) . .
O2 Cd2 N18 C20 -30.9(10) . .
N15 Cd2 N18 C19 -95(4) . .
O12 Cd2 N18 C19 -135.9(11) . .
O1 Cd2 N18 C19 -47.6(10) . .
N9 Cd2 N18 C19 41.4(11) . .
O2 Cd2 N18 C19 134.3(10) . .
C2 N3 C1 N2 -0.4(11) . .
Cd1 N3 C1 N2 -162.7(7) . .
N1 N2 C1 N3 1.1(12) . .
C1 N3 C2 N1 -0.5(10) . .
Cd1 N3 C2 N1 160.9(6) . .
N2 N1 C2 N3 1.2(11) . .
C3 N1 C2 N3 -169.1(8) . .
C2 N1 C3 C4 -27.5(14) . .
N2 N1 C3 C4 163.4(8) . .
N1 C3 C4 C17 -100.8(9) . .
N1 C3 C4 C5 83.2(10) . .
C17 C4 C5 C7 5.6(12) . .
C3 C4 C5 C7 -178.4(8) . .
C17 C4 C5 C6 -175.9(8) . .
C3 C4 C5 C6 0.1(12) . .
C4 C5 C7 C11 -6.4(12) . .
C6 C5 C7 C11 175.0(8) . .
C4 C5 C7 C8 -179.8(7) . .
C6 C5 C7 C8 1.7(12) . .
C5 C7 C8 N7 -115.9(10) . .
C11 C7 C8 N7 70.7(11) . .
C9 N7 C8 C7 -141.9(10) . .
N8 N7 C8 C7 44.1(13) . .
N8 N7 C9 N9 -2.8(12) . .
C8 N7 C9 N9 -177.3(9) . .
C10 N9 C9 N7 1.8(12) . .
Cd2 N9 C9 N7 -170.3(6) . .
C9 N9 C10 N8 -0.2(13) . .
Cd2 N9 C10 N8 170.3(7) . .
N7 N8 C10 N9 -1.4(13) . .
C5 C7 C11 C13 2.1(12) . .
C8 C7 C11 C13 175.6(7) . .
C5 C7 C11 C12 179.7(8) . .
C8 C7 C11 C12 -6.9(12) . .
C7 C11 C13 C17 3.1(12) . .
C12 C11 C13 C17 -174.6(8) . .
C7 C11 C13 C14 -172.0(7) . .
C12 C11 C13 C14 10.4(12) . .
C15 N4 C14 C13 129.7(9) . .
N5 N4 C14 C13 -60.2(10) . .
C11 C13 C14 N4 -87.5(10) . .
C17 C13 C14 N4 97.4(9) . .
N5 N4 C15 N6 0.7(10) . .
C14 N4 C15 N6 171.4(8) . .
C16 N6 C15 N4 0.1(10) . .
Cd1 N6 C15 N4 -175.2(6) 2_556 .
N4 N5 C16 N6 1.3(11) . .
C15 N6 C16 N5 -0.9(11) . .
Cd1 N6 C16 N5 174.5(6) 2_556 .
C5 C4 C17 C13 -0.5(12) . .
C3 C4 C17 C13 -176.5(7) . .
C5 C4 C17 C18 -179.3(8) . .
C3 C4 C17 C18 4.7(12) . .
C11 C13 C17 C4 -3.8(12) . .
C14 C13 C17 C4 171.4(7) . .
C11 C13 C17 C18 175.0(8) . .
C14 C13 C17 C18 -9.7(11) . .
N16 N17 C19 N18 0.4(17) . .
C20 N18 C19 N17 1.2(16) . .
Cd2 N18 C19 N17 -167.3(10) . .
C19 N18 C20 N16 -2.4(13) . .
Cd2 N18 C20 N16 165.6(7) . .
N17 N16 C20 N18 2.8(13) . .
C21 N16 C20 N18 -178.5(10) . .
C20 N16 C21 C22 33.6(16) . .
N17 N16 C21 C22 -147.8(11) . .
N16 C21 C22 C30 -109.1(11) . .
N16 C21 C22 C23 69.5(12) . .
C30 C22 C23 C25 -3.0(12) . .
C21 C22 C23 C25 178.4(8) . .
C30 C22 C23 C24 174.3(8) . .
C21 C22 C23 C24 -4.3(12) . .
C22 C23 C25 C27 -1.2(12) . .
C24 C23 C25 C27 -178.5(8) . .
C22 C23 C25 C26 -177.5(7) . .
C24 C23 C25 C26 5.2(11) . .
C35 N10 C26 C25 135.5(9) . .
N11 N10 C26 C25 -48.2(11) . .
C23 C25 C26 N10 -84.1(9) . .
C27 C25 C26 N10 99.6(9) . .
C23 C25 C27 C29 3.1(12) . .
C26 C25 C27 C29 179.3(7) . .
C23 C25 C27 C28 -176.5(8) . .
C26 C25 C27 C28 -0.2(12) . .
C25 C27 C29 C30 -0.9(12) . .
C28 C27 C29 C30 178.6(8) . .
C25 C27 C29 C32 -179.9(8) . .
C28 C27 C29 C32 -0.4(13) . .
C23 C22 C30 C29 5.2(13) . .
C21 C22 C30 C29 -176.3(8) . .
C23 C22 C30 C31 -173.2(9) . .
C21 C22 C30 C31 5.4(14) . .
C27 C29 C30 C22 -3.2(13) . .
C32 C29 C30 C22 175.8(8) . .
C27 C29 C30 C31 175.1(9) . .
C32 C29 C30 C31 -5.9(14) . .
C33 N13 C32 C29 -41.5(17) 3_667 .
N14 N13 C32 C29 134.2(11) . .
C30 C29 C32 N13 109.0(11) . .
C27 C29 C32 N13 -72.0(12) . .
C34 N15 C33 N13 1.4(14) . 3_667
Cd2 N15 C33 N13 167.8(7) . 3_667
C33 N15 C34 N14 -0.4(15) . 3_667
Cd2 N15 C34 N14 -167.5(9) . 3_667
C36 N12 C35 N10 0.4(10) . .
Cd1 N12 C35 N10 -169.6(6) 2_546 .
N11 N10 C35 N12 -0.1(10) . .
C26 N10 C35 N12 176.6(8) . .
N10 N11 C36 N12 0.5(12) . .
C35 N12 C36 N11 -0.6(12) . .
Cd1 N12 C36 N11 169.5(7) 2_546 .
Cd1 O4 C37 O3 -13.7(9) . .
Cd1 O4 C37 C38 159.6(5) . .
O4 C37 C38 C46 -46.3(10) . .
O3 C37 C38 C46 127.2(9) . .
O4 C37 C38 C39 138.7(8) . .
O3 C37 C38 C39 -47.9(11) . .
C46 C38 C39 C41 -1.6(11) . .
C37 C38 C39 C41 173.5(7) . .
C46 C38 C39 C40 173.6(7) . 2_446
C37 C38 C39 C40 -11.4(11) . 2_446
Cd1 O6 C40 O5 -3.0(8) . .
Cd1 O6 C40 C39 172.2(5) . 2_456
Cd1 O5 C40 O6 2.9(8) . .
Cd1 O5 C40 C39 -172.3(5) . 2_456
C38 C39 C41 C42 1.1(11) . .
C40 C39 C41 C42 -174.3(7) 2_446 .
C39 C41 C42 C44 -0.2(12) . .
C39 C41 C42 C43 177.5(7) . .
C44 C42 C43 O7 -177.5(9) . .
C41 C42 C43 O7 5.0(12) . .
C44 C42 C43 O8 2.9(14) . .
C41 C42 C43 O8 -174.6(9) . .
C41 C42 C44 C46 -0.2(12) . .
C43 C42 C44 C46 -177.6(8) . .
C41 C42 C44 C45 177.7(9) . .
C43 C42 C44 C45 0.3(14) . .
C42 C44 C45 O9 -14.8(17) . .
C46 C44 C45 O9 163.1(11) . .
C42 C44 C45 O10 167.6(13) . .
C46 C44 C45 O10 -14.5(16) . .
C39 C38 C46 C44 1.3(12) . .
C37 C38 C46 C44 -174.2(8) . .
C42 C44 C46 C38 -0.4(13) . .
C45 C44 C46 C38 -178.6(9) . .
