#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215400.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_7215400
loop_
_publ_author_name
'Zhang, Jun'
'Xue, Yun-Shan'
'Bai, Jing'
'Fang, Min'
'Li, Yi-Zhi'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 An unprecedented (3,7)-connected microporous solvatochromic coordination
 polymer built on a semirigid tripod pyridinium-4-olate ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6010
_journal_paper_doi               10.1039/c1ce05888f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C43 H35 Cd2 N3 O11), 3(C3 H7 N O)'
_chemical_formula_sum            'C95 H91 Cd4 N9 O25'
_chemical_formula_weight         2208.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.782(2)
_cell_length_b                   16.6144(13)
_cell_length_c                   17.8662(13)
_cell_measurement_reflns_used    4006
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.625
_cell_measurement_theta_min      2.263
_cell_volume                     9730.9(12)
_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      291(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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51387
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0606
_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)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                6096
_reflns_number_total             9577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05888f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7215400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, 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 0.71736(18) 0.1452(4) 0.7045(3) 0.0444(14) Uani 1 1 d .
H1A H 0.7403 0.1170 0.7203 0.053 Uiso 1 1 calc R
C2 C 0.71769(18) 0.1837(4) 0.6367(3) 0.0439(14) Uani 1 1 d .
H2A H 0.7408 0.1811 0.6067 0.053 Uiso 1 1 calc R
C3 C 0.68365(17) 0.2267(4) 0.6123(3) 0.0394(13) Uani 1 1 d .
C4 C 0.64920(17) 0.2306(4) 0.6586(3) 0.0438(14) Uani 1 1 d .
H4A H 0.6265 0.2602 0.6436 0.053 Uiso 1 1 calc R
C5 C 0.64880(17) 0.1911(3) 0.7257(3) 0.0363(13) Uani 1 1 d .
H5A H 0.6255 0.1928 0.7555 0.044 Uiso 1 1 calc R
C6 C 0.68464(19) 0.0963(4) 0.8210(3) 0.0466(16) Uani 1 1 d .
H6A H 0.6727 0.0441 0.8105 0.056 Uiso 1 1 calc R
H6B H 0.7129 0.0879 0.8349 0.056 Uiso 1 1 calc R
C7 C 0.66269(19) 0.1338(4) 0.8846(4) 0.0456(15) Uani 1 1 d .
C8 C 0.62453(19) 0.1052(4) 0.9030(3) 0.0469(15) Uani 1 1 d .
C9 C 0.60605(19) 0.1329(4) 0.9671(3) 0.0424(14) Uani 1 1 d .
C10 C 0.6258(2) 0.1902(4) 1.0158(3) 0.0466(16) Uani 1 1 d .
C11 C 0.66415(19) 0.2191(4) 0.9905(4) 0.0449(15) Uani 1 1 d .
C12 C 0.6818(2) 0.1910(4) 0.9282(4) 0.0443(15) Uani 1 1 d .
C13 C 0.72434(18) 0.2258(3) 0.9011(3) 0.0408(14) Uani 1 1 d .
H13A H 0.7458 0.2033 0.9310 0.061 Uiso 1 1 calc R
H13B H 0.7243 0.2833 0.9063 0.061 Uiso 1 1 calc R
H13C H 0.7286 0.2119 0.8495 0.061 Uiso 1 1 calc R
C14 C 0.60363(18) 0.0425(4) 0.8563(3) 0.0418(13) Uani 1 1 d .
H14A H 0.6110 0.0497 0.8047 0.063 Uiso 1 1 calc R
H14B H 0.5746 0.0478 0.8617 0.063 Uiso 1 1 calc R
H14C H 0.6119 -0.0101 0.8726 0.063 Uiso 1 1 calc R
C15 C 0.60635(19) 0.2237(4) 1.0862(3) 0.0474(15) Uani 1 1 d .
H15A H 0.6084 0.2814 1.0859 0.071 Uiso 1 1 calc R
H15B H 0.6202 0.2027 1.1293 0.071 Uiso 1 1 calc R
H15C H 0.5781 0.2084 1.0878 0.071 Uiso 1 1 calc R
C16 C 0.68725(19) 0.2775(3) 1.0419(4) 0.0438(15) Uani 1 1 d .
H16A H 0.6857 0.2576 1.0929 0.053 Uiso 1 1 calc R
H16B H 0.7158 0.2780 1.0275 0.053 Uiso 1 1 calc R
C17 C 0.6756(2) 0.4029(4) 1.1050(4) 0.0520(17) Uani 1 1 d .
H17 H 0.6860 0.3803 1.1487 0.062 Uiso 1 1 calc R
C18 C 0.6631(2) 0.4842(4) 1.1027(4) 0.0545(17) Uani 1 1 d .
H18 H 0.6668 0.5158 1.1451 0.065 Uiso 1 1 calc R
C19 C 0.6460(2) 0.5178(4) 1.0419(3) 0.0444(14) Uani 1 1 d .
C20 C 0.6405(2) 0.4755(4) 0.9840(4) 0.0532(17) Uani 1 1 d .
H20 H 0.6256 0.4975 0.9447 0.064 Uiso 1 1 calc R
C21 C 0.6559(2) 0.3957(4) 0.9758(4) 0.0481(16) Uani 1 1 d .
H21 H 0.6553 0.3695 0.9298 0.058 Uiso 1 1 calc R
C22 C 0.56723(18) 0.0935(4) 1.0022(4) 0.0453(15) Uani 1 1 d .
H22A H 0.5627 0.0411 0.9798 0.054 Uiso 1 1 calc R
H22B H 0.5715 0.0858 1.0555 0.054 Uiso 1 1 calc R
C23 C 0.5271(2) 0.2014(4) 0.9333(4) 0.0496(16) Uani 1 1 d .
H23 H 0.5495 0.2104 0.9025 0.059 Uiso 1 1 calc R
C24 C 0.49256(18) 0.2428(4) 0.9217(3) 0.0451(15) Uani 1 1 d .
H24 H 0.4918 0.2814 0.8840 0.054 Uiso 1 1 calc R
C25 C 0.45681(17) 0.2289(4) 0.9660(3) 0.0412(13) Uani 1 1 d .
C26 C 0.46100(18) 0.1715(4) 1.0231(3) 0.0406(13) Uani 1 1 d .
H26 H 0.4390 0.1602 1.0543 0.049 Uiso 1 1 calc R
C27 C 0.49851(19) 0.1305(4) 1.0335(3) 0.0477(15) Uani 1 1 d .
H27 H 0.5010 0.0924 1.0714 0.057 Uiso 1 1 calc R
C28 C 0.66621(17) 0.1182(4) 0.4265(4) 0.0401(13) Uani 1 1 d .
C29 C 0.66510(17) 0.0664(4) 0.4950(3) 0.0405(13) Uani 1 1 d .
C30 C 0.69569(19) 0.0117(4) 0.5077(4) 0.0442(14) Uani 1 1 d .
H30 H 0.7176 0.0094 0.4746 0.053 Uiso 1 1 calc R
C31 C 0.69496(17) -0.0396(4) 0.5677(3) 0.0434(14) Uani 1 1 d .
H31 H 0.7155 -0.0775 0.5742 0.052 Uiso 1 1 calc R
C32 C 0.6637(2) -0.0343(4) 0.6178(4) 0.0453(14) Uani 1 1 d .
C33 C 0.63266(18) 0.0210(4) 0.6095(3) 0.0424(13) Uani 1 1 d .
H33 H 0.6118 0.0250 0.6445 0.051 Uiso 1 1 calc R
C34 C 0.63380(19) 0.0722(3) 0.5450(3) 0.0404(14) Uani 1 1 d .
H34 H 0.6131 0.1095 0.5371 0.049 Uiso 1 1 calc R
C35 C 0.66092(17) -0.0917(4) 0.6827(3) 0.0370(13) Uani 1 1 d .
C36 C 0.5778(2) 0.3064(4) 0.3216(4) 0.0474(16) Uani 1 1 d .
C37 C 0.53874(19) 0.3168(4) 0.2791(4) 0.0432(14) Uani 1 1 d .
C38 C 0.50580(19) 0.3229(4) 0.3278(4) 0.0473(15) Uani 1 1 d .
H38 H 0.5101 0.3306 0.3787 0.057 Uiso 1 1 calc R
C39 C 0.46639(19) 0.3172(4) 0.2997(4) 0.0469(15) Uani 1 1 d .
H39 H 0.4441 0.3138 0.3317 0.056 Uiso 1 1 calc R
C40 C 0.70252(16) 0.3528(3) 0.3406(3) 0.0317(11) Uani 1 1 d .
C41 C 0.73872(19) 0.4653(4) 0.4059(3) 0.0444(15) Uani 1 1 d .
H41 H 0.7310 0.4425 0.4514 0.053 Uiso 1 1 calc R
C42 C 0.72713(17) 0.4283(4) 0.3403(3) 0.0387(13) Uani 1 1 d .
C43 C 0.73920(17) 0.4656(3) 0.2738(3) 0.0387(13) Uani 1 1 d .
H43 H 0.7321 0.4422 0.2283 0.046 Uiso 1 1 calc R
C44 C 0.6373(2) 0.4528(5) 0.7812(4) 0.0588(18) Uani 1 1 d .
H44B H 0.6582 0.4177 0.7625 0.071 Uiso 1 1 calc R
H44C H 0.6434 0.4675 0.8319 0.071 Uiso 1 1 calc R
H44A H 0.6360 0.5004 0.7508 0.071 Uiso 1 1 calc R
C45 C 0.5637(2) 0.4343(4) 0.7284(4) 0.0563(18) Uani 1 1 d .
H45A H 0.5634 0.3995 0.6855 0.085 Uiso 1 1 calc R
H45B H 0.5673 0.4890 0.7124 0.085 Uiso 1 1 calc R
H45C H 0.5383 0.4294 0.7548 0.085 Uiso 1 1 calc R
C46 C 0.5904(2) 0.3387(4) 0.8210(3) 0.0492(16) Uani 1 1 d .
H46 H 0.6029 0.3291 0.8669 0.059 Uiso 1 1 calc R
C47 C 0.5416(2) 0.8906(4) 0.7535(4) 0.0538(17) Uani 1 1 d .
H47A H 0.5531 0.9004 0.8020 0.081 Uiso 1 1 calc R
H47B H 0.5584 0.9151 0.7159 0.081 Uiso 1 1 calc R
H47C H 0.5401 0.8336 0.7447 0.081 Uiso 1 1 calc R
C48 C 0.5000 1.0110(6) 0.7500 0.056(2) Uani 1 2 d S
H48A H 0.4755 1.0399 0.7614 0.068 Uiso 0.50 1 d PR
Cd1 Cd 0.662562(13) 0.20494(2) 0.29701(2) 0.03803(13) Uani 1 1 d .
Cd2 Cd 0.630647(13) 0.29722(3) 0.47252(2) 0.04060(13) Uani 1 1 d .
N1 N 0.68293(14) 0.1481(3) 0.7501(3) 0.0402(11) Uani 1 1 d .
N2 N 0.67205(16) 0.3581(3) 1.0401(3) 0.0419(12) Uani 1 1 d .
N3 N 0.52972(14) 0.1462(3) 0.9898(3) 0.0408(11) Uani 1 1 d .
N4 N 0.59782(17) 0.4110(4) 0.7787(3) 0.0533(14) Uani 1 1 d .
N5 N 0.5000 0.9254(5) 0.7500 0.052(2) Uani 1 2 d S
O1 O 0.68104(12) 0.2567(3) 0.5462(2) 0.0451(10) Uani 1 1 d .
O2 O 0.62982(13) 0.5902(3) 1.0435(2) 0.0499(11) Uani 1 1 d .
O3 O 0.42364(12) 0.2628(3) 0.9565(2) 0.0459(10) Uani 1 1 d .
O4 O 0.63638(11) 0.1671(2) 0.4185(2) 0.0404(9) Uani 1 1 d .
O5 O 0.69304(13) 0.1107(2) 0.3804(2) 0.0461(10) Uani 1 1 d .
O6 O 0.63260(13) -0.0861(3) 0.7321(2) 0.0455(10) Uani 1 1 d .
O7 O 0.68818(12) -0.1466(3) 0.6910(2) 0.0454(10) Uani 1 1 d .
O8 O 0.58618(13) 0.3267(3) 0.3851(3) 0.0490(10) Uani 1 1 d .
O9 O 0.60717(13) 0.2761(3) 0.2744(2) 0.0440(10) Uani 1 1 d .
O10 O 0.68353(12) 0.3343(3) 0.3958(2) 0.0442(10) Uani 1 1 d .
O11 O 0.70187(13) 0.3138(2) 0.2798(2) 0.0424(10) Uani 1 1 d .
O12 O 0.56659(14) 0.2905(3) 0.7929(2) 0.0561(12) Uani 1 1 d .
O13 O 0.5324(3) 1.0503(6) 0.7347(5) 0.059(3) Uani 0.50 1 d P
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
C2 C1 N1 120.5(5) . .
C2 C1 H1A 119.7 . .
N1 C1 H1A 119.7 . .
C1 C2 C3 120.6(5) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
O1 C3 C2 122.6(5) . .
O1 C3 C4 118.1(5) . .
C2 C3 C4 118.9(5) . .
C5 C4 C3 120.2(5) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 N1 120.8(5) . .
C4 C5 H5A 119.6 . .
N1 C5 H5A 119.6 . .
C7 C6 N1 112.3(5) . .
C7 C6 H6A 109.1 . .
N1 C6 H6A 109.1 . .
C7 C6 H6B 109.1 . .
N1 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C8 C7 C12 121.0(6) . .
C8 C7 C6 118.7(6) . .
C12 C7 C6 120.1(6) . .
C9 C8 C7 118.9(6) . .
C9 C8 C14 119.7(6) . .
C7 C8 C14 121.4(5) . .
C8 C9 C10 121.7(6) . .
C8 C9 C22 123.6(6) . .
C10 C9 C22 113.5(5) . .
C11 C10 C9 115.3(5) . .
C11 C10 C15 120.8(6) . .
C9 C10 C15 123.7(6) . .
C12 C11 C10 122.0(6) . .
C12 C11 C16 120.3(6) . .
C10 C11 C16 117.4(6) . .
C11 C12 C7 120.9(6) . .
C11 C12 C13 120.5(6) . .
C7 C12 C13 118.5(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C11 113.9(5) . .
N2 C16 H16A 108.8 . .
C11 C16 H16A 108.8 . .
N2 C16 H16B 108.8 . .
C11 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N2 C17 C18 117.7(6) . .
N2 C17 H17 121.1 . .
C18 C17 H17 121.1 . .
C19 C18 C17 122.8(6) . .
C19 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C20 C19 O2 118.0(6) . .
C20 C19 C18 119.4(7) . .
O2 C19 C18 122.0(6) . .
C19 C20 C21 123.4(6) . .
C19 C20 H20 118.3 . .
C21 C20 H20 118.3 . .
N2 C21 C20 117.5(6) . .
N2 C21 H21 121.3 . .
C20 C21 H21 121.3 . .
N3 C22 C9 110.9(5) . .
N3 C22 H22A 109.5 . .
C9 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
C9 C22 H22B 109.5 . .
H22A C22 H22B 108.0 . .
C24 C23 N3 120.7(6) . .
C24 C23 H23 119.6 . .
N3 C23 H23 119.6 . .
C23 C24 C25 121.6(6) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
O3 C25 C26 119.7(5) . .
O3 C25 C24 124.8(6) . .
C26 C25 C24 115.5(5) . .
C25 C26 C27 120.5(5) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
N3 C27 C26 120.1(6) . .
N3 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
O5 C28 O4 123.0(5) . .
O5 C28 C29 120.9(5) . .
O4 C28 C29 116.0(5) . .
O5 C28 Cd1 60.7(3) . .
O4 C28 Cd1 62.4(3) . .
C29 C28 Cd1 174.9(4) . .
C34 C29 C30 119.2(6) . .
C34 C29 C28 120.9(5) . .
C30 C29 C28 119.9(5) . .
C31 C30 C29 121.9(6) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 C30 119.1(6) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C33 121.8(6) . .
C31 C32 C35 120.7(6) . .
C33 C32 C35 117.4(6) . .
C32 C33 C34 117.5(6) . .
C32 C33 H33 121.2 . .
C34 C33 H33 121.2 . .
C29 C34 C33 120.3(6) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
O6 C35 O7 118.4(5) . .
O6 C35 C32 121.8(5) . .
O7 C35 C32 119.8(5) . .
O8 C36 O9 121.2(6) . .
O8 C36 C37 129.3(6) . .
O9 C36 C37 109.2(5) . .
C38 C37 C39 121.9(6) . 4_655
C38 C37 C36 110.8(5) . .
C39 C37 C36 127.3(6) 4_655 .
C39 C38 C37 119.5(6) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C37 117.9(6) . 4_655
C38 C39 H39 121.0 . .
C37 C39 H39 121.0 4_655 .
O10 C40 O11 124.3(5) . .
O10 C40 C42 119.8(5) . .
O11 C40 C42 115.9(4) . .
C41 C41 C42 121.6(3) 2_665 .
C41 C41 H41 119.2 2_665 .
C42 C41 H41 119.2 . .
C41 C42 C43 116.6(5) . .
C41 C42 C40 121.4(5) . .
C43 C42 C40 122.0(5) . .
C43 C43 C42 121.7(3) 2_665 .
C43 C43 H43 119.1 2_665 .
C42 C43 H43 119.1 . .
N4 C44 H44B 109.5 . .
N4 C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N4 C44 H44A 109.5 . .
H44B C44 H44A 109.5 . .
H44C C44 H44A 109.5 . .
N4 C45 H45A 109.5 . .
N4 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N4 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O12 C46 N4 115.9(6) . .
O12 C46 H46 122.0 . .
N4 C46 H46 122.0 . .
N5 C47 H47A 109.5 . .
N5 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N5 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O13 C48 O13 118.3(13) . 4_656
O13 C48 N5 120.8(6) . .
O13 C48 N5 120.8(6) 4_656 .
O13 C48 H48A 119.1 . .
O13 C48 H48A 0.7 4_656 .
N5 C48 H48A 120.1 . .
O9 Cd1 O11 90.89(16) . .
O9 Cd1 O7 112.22(15) . 8
O11 Cd1 O7 90.99(15) . 8
O9 Cd1 O5 144.40(15) . .
O11 Cd1 O5 112.06(15) . .
O7 Cd1 O5 94.87(15) 8 .
O9 Cd1 O4 90.66(15) . .
O11 Cd1 O4 122.51(14) . .
O7 Cd1 O4 139.77(15) 8 .
O5 Cd1 O4 54.28(14) . .
O9 Cd1 O6 90.87(15) . 8
O11 Cd1 O6 143.31(14) . 8
O7 Cd1 O6 54.79(14) 8 8
O5 Cd1 O6 86.27(15) . 8
O4 Cd1 O6 94.10(14) . 8
O9 Cd1 C28 118.34(17) . .
O11 Cd1 C28 121.16(15) . .
O7 Cd1 C28 117.53(18) 8 .
O5 Cd1 C28 26.34(15) . .
O4 Cd1 C28 27.95(15) . .
O6 Cd1 C28 89.62(16) 8 .
O8 Cd2 O1 170.58(16) . .
O8 Cd2 O3 86.15(15) . 4_656
O1 Cd2 O3 100.20(14) . 4_656
O8 Cd2 O2 101.93(17) . 8_565
O1 Cd2 O2 85.82(17) . 8_565
O3 Cd2 O2 83.38(16) 4_656 8_565
O8 Cd2 O10 90.97(15) . .
O1 Cd2 O10 82.68(14) . .
O3 Cd2 O10 177.11(15) 4_656 .
O2 Cd2 O10 97.01(15) 8_565 .
O8 Cd2 O4 88.09(15) . .
O1 Cd2 O4 84.61(15) . .
O3 Cd2 O4 93.45(15) 4_656 .
O2 Cd2 O4 169.22(14) 8_565 .
O10 Cd2 O4 86.67(14) . .
C1 N1 C5 119.0(5) . .
C1 N1 C6 115.7(4) . .
C5 N1 C6 125.0(5) . .
C17 N2 C21 118.4(6) . .
C17 N2 C16 117.1(5) . .
C21 N2 C16 124.4(5) . .
C27 N3 C23 121.6(5) . .
C27 N3 C22 115.3(5) . .
C23 N3 C22 122.9(5) . .
C46 N4 C44 121.8(6) . .
C46 N4 C45 114.0(5) . .
C44 N4 C45 124.0(5) . .
C48 N5 C47 113.0(4) . .
C48 N5 C47 113.0(4) . 4_656
C47 N5 C47 134.0(9) . 4_656
C3 O1 Cd2 135.5(4) . .
C19 O2 Cd2 137.7(4) . 8_566
C25 O3 Cd2 137.0(4) . 4_656
C28 O4 Cd2 126.3(4) . .
C28 O4 Cd1 89.7(3) . .
Cd2 O4 Cd1 98.97(14) . .
C28 O5 Cd1 93.0(4) . .
C35 O6 Cd1 88.7(3) . 8_556
C35 O7 Cd1 98.1(3) . 8_556
C36 O8 Cd2 138.8(4) . .
C36 O9 Cd1 131.3(4) . .
C40 O10 Cd2 161.2(4) . .
C40 O11 Cd1 107.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.370(8) .
C1 N1 1.393(7) .
C1 H1A 0.9300 .
C2 C3 1.396(8) .
C2 H2A 0.9300 .
C3 O1 1.285(7) .
C3 C4 1.401(8) .
C4 C5 1.368(8) .
C4 H4A 0.9300 .
C5 N1 1.397(7) .
C5 H5A 0.9300 .
C6 C7 1.482(8) .
C6 N1 1.532(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.378(9) .
C7 C12 1.380(10) .
C8 C9 1.374(8) .
C8 C14 1.500(9) .
C9 C10 1.443(10) .
C9 C22 1.563(8) .
C10 C11 1.420(9) .
C10 C15 1.515(8) .
C11 C12 1.338(9) .
C11 C16 1.536(9) .
C12 C13 1.586(8) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 N2 1.429(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N2 1.384(8) .
C17 C18 1.412(9) .
C17 H17 0.9300 .
C18 C19 1.343(9) .
C18 H18 0.9300 .
C19 C20 1.264(9) .
C19 O2 1.315(8) .
C20 C21 1.425(9) .
C20 H20 0.9300 .
C21 N2 1.411(7) .
C21 H21 0.9300 .
C22 N3 1.526(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.341(8) .
C23 N3 1.367(8) .
C23 H23 0.9300 .
C24 C25 1.433(8) .
C24 H24 0.9300 .
C25 O3 1.236(7) .
C25 C26 1.404(9) .
C26 C27 1.418(9) .
C26 H26 0.9300 .
C27 N3 1.313(7) .
C27 H27 0.9300 .
C28 O5 1.212(7) .
C28 O4 1.279(7) .
C28 C29 1.497(8) .
C28 Cd1 2.728(6) .
C29 C34 1.363(8) .
C29 C30 1.372(9) .
C30 C31 1.369(8) .
C30 H30 0.9300 .
C31 C32 1.363(8) .
C31 H31 0.9300 .
C32 C33 1.380(9) .
C32 C35 1.505(8) .
C33 C34 1.433(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O6 1.284(7) .
C35 O7 1.285(7) .
C36 O8 1.214(8) .
C36 O9 1.375(8) .
C36 C37 1.501(9) .
C37 C38 1.391(9) .
C37 C39 1.418(9) 4_655
C38 C39 1.389(9) .
C38 H38 0.9300 .
C39 C37 1.418(9) 4_655
C39 H39 0.9300 .
C40 O10 1.207(6) .
C40 O11 1.266(6) .
C40 C42 1.491(7) .
C41 C41 1.371(11) 2_665
C41 C42 1.377(8) .
C41 H41 0.9300 .
C42 C43 1.397(8) .
C43 C43 1.344(10) 2_665
C43 H43 0.9300 .
C44 N4 1.469(9) .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C44 H44A 0.9600 .
C45 N4 1.487(8) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 O12 1.227(8) .
C46 N4 1.440(9) .
C46 H46 0.9300 .
C47 N5 1.481(7) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O13 1.276(12) .
C48 O13 1.276(12) 4_656
C48 N5 1.422(13) .
C48 H48A 0.9600 .
Cd1 O9 2.204(4) .
Cd1 O11 2.242(4) .
Cd1 O7 2.287(4) 8
Cd1 O5 2.381(4) .
Cd1 O4 2.417(4) .
Cd1 O6 2.492(4) 8
Cd2 O8 2.192(4) .
Cd2 O1 2.217(4) .
Cd2 O3 2.259(4) 4_656
Cd2 O2 2.260(5) 8_565
Cd2 O10 2.294(4) .
Cd2 O4 2.376(4) .
N5 C47 1.481(7) 4_656
O2 Cd2 2.260(5) 8_566
O3 Cd2 2.259(4) 4_656
O6 Cd1 2.492(4) 8_556
O7 Cd1 2.287(4) 8_556
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
N1 C1 C2 C3 0.3(10) . .
C1 C2 C3 O1 -172.7(6) . .
C1 C2 C3 C4 0.6(10) . .
O1 C3 C4 C5 172.0(6) . .
C2 C3 C4 C5 -1.6(10) . .
C3 C4 C5 N1 1.7(10) . .
N1 C6 C7 C8 102.5(7) . .
N1 C6 C7 C12 -83.2(7) . .
C12 C7 C8 C9 -1.8(9) . .
C6 C7 C8 C9 172.4(5) . .
C12 C7 C8 C14 -179.6(6) . .
C6 C7 C8 C14 -5.3(9) . .
C7 C8 C9 C10 -0.9(9) . .
C14 C8 C9 C10 176.9(5) . .
C7 C8 C9 C22 -167.6(6) . .
C14 C8 C9 C22 10.2(9) . .
C8 C9 C10 C11 3.7(8) . .
C22 C9 C10 C11 171.7(5) . .
C8 C9 C10 C15 178.7(6) . .
C22 C9 C10 C15 -13.3(8) . .
C9 C10 C11 C12 -4.2(8) . .
C15 C10 C11 C12 -179.3(6) . .
C9 C10 C11 C16 -177.5(5) . .
C15 C10 C11 C16 7.4(8) . .
C10 C11 C12 C7 1.8(9) . .
C16 C11 C12 C7 174.9(5) . .
C10 C11 C12 C13 179.1(5) . .
C16 C11 C12 C13 -7.9(8) . .
C8 C7 C12 C11 1.4(9) . .
C6 C7 C12 C11 -172.7(5) . .
C8 C7 C12 C13 -175.9(5) . .
C6 C7 C12 C13 9.9(8) . .
C12 C11 C16 N2 108.7(6) . .
C10 C11 C16 N2 -77.9(7) . .
N2 C17 C18 C19 3.7(11) . .
C17 C18 C19 C20 0.4(11) . .
C17 C18 C19 O2 171.2(7) . .
O2 C19 C20 C21 -179.0(6) . .
C18 C19 C20 C21 -7.9(12) . .
C19 C20 C21 N2 10.9(11) . .
C8 C9 C22 N3 -107.1(7) . .
C10 C9 C22 N3 85.2(6) . .
N3 C23 C24 C25 -2.2(11) . .
C23 C24 C25 O3 -177.3(7) . .
C23 C24 C25 C26 1.9(10) . .
O3 C25 C26 C27 178.3(6) . .
C24 C25 C26 C27 -0.8(9) . .
C25 C26 C27 N3 0.2(10) . .
O5 C28 C29 C34 -176.7(6) . .
O4 C28 C29 C34 0.0(9) . .
Cd1 C28 C29 C34 -70(5) . .
O5 C28 C29 C30 2.7(9) . .
O4 C28 C29 C30 179.4(6) . .
Cd1 C28 C29 C30 110(5) . .
C34 C29 C30 C31 2.6(10) . .
C28 C29 C30 C31 -176.8(6) . .
C29 C30 C31 C32 -2.4(10) . .
C30 C31 C32 C33 0.3(10) . .
C30 C31 C32 C35 177.6(6) . .
C31 C32 C33 C34 1.4(10) . .
C35 C32 C33 C34 -175.9(5) . .
C30 C29 C34 C33 -0.7(9) . .
C28 C29 C34 C33 178.7(6) . .
C32 C33 C34 C29 -1.2(9) . .
C31 C32 C35 O6 177.4(6) . .
C33 C32 C35 O6 -5.2(9) . .
C31 C32 C35 O7 -0.3(9) . .
C33 C32 C35 O7 177.1(6) . .
O8 C36 C37 C38 -25.2(10) . .
O9 C36 C37 C38 161.5(5) . .
O8 C36 C37 C39 157.5(7) . 4_655
O9 C36 C37 C39 -15.8(9) . 4_655
C39 C37 C38 C39 9.8(8) 4_655 .
C36 C37 C38 C39 -167.7(6) . .
C37 C38 C39 C37 -8.7(8) . 4_655
C41 C41 C42 C43 -0.6(12) 2_665 .
C41 C41 C42 C40 -179.9(7) 2_665 .
O10 C40 C42 C41 19.3(9) . .
O11 C40 C42 C41 -163.6(6) . .
O10 C40 C42 C43 -160.0(6) . .
O11 C40 C42 C43 17.1(8) . .
C41 C42 C43 C43 -0.4(11) . 2_665
C40 C42 C43 C43 178.9(7) . 2_665
O5 C28 Cd1 O9 173.1(3) . .
O4 C28 Cd1 O9 -8.7(4) . .
C29 C28 Cd1 O9 63(5) . .
O5 C28 Cd1 O11 -76.6(4) . .
O4 C28 Cd1 O11 101.6(3) . .
C29 C28 Cd1 O11 174(5) . .
O5 C28 Cd1 O7 33.2(4) . 8
O4 C28 Cd1 O7 -148.7(3) . 8
C29 C28 Cd1 O7 -77(5) . 8
O4 C28 Cd1 O5 178.1(6) . .
C29 C28 Cd1 O5 -110(5) . .
O5 C28 Cd1 O4 -178.1(6) . .
C29 C28 Cd1 O4 72(5) . .
O5 C28 Cd1 O6 82.3(3) . 8
O4 C28 Cd1 O6 -99.5(3) . 8
C29 C28 Cd1 O6 -27(5) . 8
C2 C1 N1 C5 -0.2(9) . .
C2 C1 N1 C6 174.3(6) . .
C4 C5 N1 C1 -0.8(9) . .
C4 C5 N1 C6 -174.8(6) . .
C7 C6 N1 C1 146.1(6) . .
C7 C6 N1 C5 -39.7(9) . .
C18 C17 N2 C21 -0.4(9) . .
C18 C17 N2 C16 176.1(6) . .
C20 C21 N2 C17 -6.1(9) . .
C20 C21 N2 C16 177.6(6) . .
C11 C16 N2 C17 149.2(6) . .
C11 C16 N2 C21 -34.5(8) . .
C26 C27 N3 C23 -0.4(10) . .
C26 C27 N3 C22 -175.1(6) . .
C24 C23 N3 C27 1.5(11) . .
C24 C23 N3 C22 175.8(6) . .
C9 C22 N3 C27 -162.2(6) . .
C9 C22 N3 C23 23.2(9) . .
O12 C46 N4 C44 -148.4(7) . .
O12 C46 N4 C45 26.4(9) . .
O13 C48 N5 C47 17.0(5) . .
O13 C48 N5 C47 -163.0(5) 4_656 .
O13 C48 N5 C47 -163.0(5) . 4_656
O13 C48 N5 C47 17.0(5) 4_656 4_656
C2 C3 O1 Cd2 159.4(5) . .
C4 C3 O1 Cd2 -14.0(9) . .
O8 Cd2 O1 C3 -136.1(9) . .
O3 Cd2 O1 C3 -4.2(6) 4_656 .
O2 Cd2 O1 C3 78.3(6) 8_565 .
O10 Cd2 O1 C3 175.9(6) . .
O4 Cd2 O1 C3 -96.8(6) . .
C20 C19 O2 Cd2 -54.6(9) . 8_566
C18 C19 O2 Cd2 134.5(6) . 8_566
C26 C25 O3 Cd2 28.4(9) . 4_656
C24 C25 O3 Cd2 -152.5(5) . 4_656
O5 C28 O4 Cd2 -99.0(6) . .
C29 C28 O4 Cd2 84.4(6) . .
Cd1 C28 O4 Cd2 -100.9(3) . .
O5 C28 O4 Cd1 1.9(6) . .
C29 C28 O4 Cd1 -174.7(5) . .
O8 Cd2 O4 C28 158.7(5) . .
O1 Cd2 O4 C28 -15.4(4) . .
O3 Cd2 O4 C28 -115.3(4) 4_656 .
O2 Cd2 O4 C28 -42.8(10) 8_565 .
O10 Cd2 O4 C28 67.6(4) . .
O8 Cd2 O4 Cd1 62.45(15) . .
O1 Cd2 O4 Cd1 -111.59(14) . .
O3 Cd2 O4 Cd1 148.47(14) 4_656 .
O2 Cd2 O4 Cd1 -139.0(7) 8_565 .
O10 Cd2 O4 Cd1 -28.64(14) . .
O9 Cd1 O4 C28 172.3(3) . .
O11 Cd1 O4 C28 -96.2(4) . .
O7 Cd1 O4 C28 45.5(4) 8 .
O5 Cd1 O4 C28 -1.0(3) . .
O6 Cd1 O4 C28 81.4(3) 8 .
O9 Cd1 O4 Cd2 -60.87(15) . .
O11 Cd1 O4 Cd2 30.6(2) . .
O7 Cd1 O4 Cd2 172.31(16) 8 .
O5 Cd1 O4 Cd2 125.8(2) . .
O6 Cd1 O4 Cd2 -151.79(14) 8 .
C28 Cd1 O4 Cd2 126.8(4) . .
O4 C28 O5 Cd1 -2.0(6) . .
C29 C28 O5 Cd1 174.5(5) . .
O9 Cd1 O5 C28 -10.4(5) . .
O11 Cd1 O5 C28 116.1(4) . .
O7 Cd1 O5 C28 -150.9(4) 8 .
O4 Cd1 O5 C28 1.1(3) . .
O6 Cd1 O5 C28 -96.7(4) 8 .
O7 C35 O6 Cd1 -2.2(5) . 8_556
C32 C35 O6 Cd1 -180.0(5) . 8_556
O6 C35 O7 Cd1 2.5(6) . 8_556
C32 C35 O7 Cd1 -179.8(4) . 8_556
O9 C36 O8 Cd2 -27.6(11) . .
C37 C36 O8 Cd2 159.9(5) . .
O1 Cd2 O8 C36 12.9(15) . .
O3 Cd2 O8 C36 -119.9(7) 4_656 .
O2 Cd2 O8 C36 157.7(7) 8_565 .
O10 Cd2 O8 C36 60.3(7) . .
O4 Cd2 O8 C36 -26.3(7) . .
O8 C36 O9 Cd1 31.3(9) . .
C37 C36 O9 Cd1 -154.7(4) . .
O11 Cd1 O9 C36 -103.9(5) . .
O7 Cd1 O9 C36 164.7(5) 8 .
O5 Cd1 O9 C36 27.9(6) . .
O4 Cd1 O9 C36 18.6(5) . .
O6 Cd1 O9 C36 112.7(5) 8 .
C28 Cd1 O9 C36 22.7(6) . .
O11 C40 O10 Cd2 -50.2(16) . .
C42 C40 O10 Cd2 126.6(11) . .
O8 Cd2 O10 C40 -13.5(13) . .
O1 Cd2 O10 C40 159.5(13) . .
O3 Cd2 O10 C40 -18(4) 4_656 .
O2 Cd2 O10 C40 -115.7(13) 8_565 .
O4 Cd2 O10 C40 74.5(13) . .
O10 C40 O11 Cd1 -2.7(7) . .
C42 C40 O11 Cd1 -179.6(4) . .
O9 Cd1 O11 C40 83.5(4) . .
O7 Cd1 O11 C40 -164.3(4) 8 .
O5 Cd1 O11 C40 -68.6(4) . .
O4 Cd1 O11 C40 -7.9(4) . .
O6 Cd1 O11 C40 176.1(3) 8 .
C28 Cd1 O11 C40 -40.9(4) . .
