#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509753
loop_
_publ_author_name
'Liu, Lin'
'Li, Zifeng'
'Wang, Baolan'
'Li, Gang'
'Wang, Lipeng'
'Meng, Xiangru'
'He, Zhanhang'
_publ_section_title
;
 Polymeric Frameworks Constructed from Bulky Carboxylates and
 4,4′-Bipyridine Linkages: Synthesis, Crystal Structures, and
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5244
_journal_paper_doi               10.1021/cg9007747
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C47 H41 Cd2 N5 O11'
_chemical_formula_weight         1076.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.510(3)
_cell_length_b                   18.438(4)
_cell_length_c                   18.273(4)
_cell_measurement_reflns_used    12877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2136
_cell_measurement_theta_min      2.5193
_cell_volume                     4499.4(19)
_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_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48541
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8827
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+4.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                8360
_reflns_number_total             8827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007747sup5.cif
_cod_data_source_block           p21n
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4499.5(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4509753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.11326(2) 0.686554(14) 0.441027(16) 0.03189(10) Uani 1 1 d .
Cd2 Cd 0.36035(2) 0.795563(14) 0.568966(16) 0.03304(10) Uani 1 1 d .
N1 N 0.0122(2) 0.78308(18) 0.4387(2) 0.0393(8) Uani 1 1 d .
N2 N -0.2695(3) 1.09833(19) 0.4331(2) 0.0461(8) Uani 1 1 d .
N3 N 0.2156(2) 0.58999(16) 0.44398(19) 0.0351(7) Uani 1 1 d .
N4 N 0.5445(3) 0.30471(17) 0.4427(2) 0.0415(8) Uani 1 1 d .
N5 N 0.1860(3) 0.4840(2) 0.6594(2) 0.0489(9) Uani 1 1 d .
O1 O 0.1556(3) 0.74554(19) 0.32455(19) 0.0634(9) Uani 1 1 d .
O2 O 0.2427(2) 0.76731(16) 0.44924(16) 0.0437(7) Uani 1 1 d .
O3 O 0.4728(2) 0.87208(19) 0.53471(19) 0.0571(8) Uani 1 1 d .
O4 O 0.5131(2) 0.84036(18) 0.65988(18) 0.0509(7) Uani 1 1 d .
O5 O 0.3231(3) 0.75005(18) 0.66543(19) 0.0572(8) Uani 1 1 d .
O6 O 0.1883(3) 0.69483(19) 0.58004(18) 0.0657(10) Uani 1 1 d .
O7 O 0.0154(3) 0.61221(19) 0.4876(2) 0.0555(8) Uani 1 1 d .
O8 O -0.0038(3) 0.6472(2) 0.3174(2) 0.0522(8) Uani 1 1 d .
O9 O 0.2557(3) 0.5274(2) 0.6858(2) 0.0758(11) Uani 1 1 d .
O10 O 0.1827(3) 0.4276(2) 0.6950(2) 0.0771(11) Uani 1 1 d .
O11 O 0.1154(3) 0.4965(2) 0.5943(2) 0.0729(11) Uani 1 1 d .
C1 C 0.2266(3) 0.7759(2) 0.3761(2) 0.0365(8) Uani 1 1 d .
C2 C 0.2980(3) 0.8228(2) 0.3576(3) 0.0457(10) Uani 1 1 d .
H2A H 0.3440 0.8505 0.3980 0.055 Uiso 1 1 calc R
C3 C 0.2976(4) 0.8262(3) 0.2865(3) 0.0515(11) Uani 1 1 d .
H3A H 0.2503 0.7978 0.2479 0.062 Uiso 1 1 calc R
C4 C 0.3646(4) 0.8705(3) 0.2602(3) 0.0538(11) Uani 1 1 d .
C5 C 0.4206(4) 0.9276(3) 0.3045(4) 0.0685(15) Uani 1 1 d .
H5A H 0.4186 0.9386 0.3536 0.082 Uiso 1 1 calc R
C6 C 0.4797(5) 0.9687(3) 0.2762(5) 0.087(2) Uani 1 1 d .
H6A H 0.5173 1.0071 0.3060 0.104 Uiso 1 1 calc R
C7 C 0.4820(5) 0.9519(4) 0.2028(5) 0.089(2) Uani 1 1 d .
H7A H 0.5208 0.9795 0.1831 0.107 Uiso 1 1 calc R
C8 C 0.4274(5) 0.8951(4) 0.1599(4) 0.0862(19) Uani 1 1 d .
H8A H 0.4290 0.8840 0.1108 0.103 Uiso 1 1 calc R
C9 C 0.3700(4) 0.8541(3) 0.1888(3) 0.0710(15) Uani 1 1 d .
H9A H 0.3342 0.8148 0.1595 0.085 Uiso 1 1 calc R
C10 C 0.5345(3) 0.8695(2) 0.6064(3) 0.0447(10) Uani 1 1 d .
C11 C 0.6353(3) 0.9007(3) 0.6250(3) 0.0525(11) Uani 1 1 d .
H11A H 0.6428 0.9376 0.5931 0.063 Uiso 1 1 calc R
C12 C 0.7145(3) 0.8774(3) 0.6857(3) 0.0530(11) Uani 1 1 d .
H12A H 0.7039 0.8418 0.7176 0.064 Uiso 1 1 calc R
C13 C 0.8185(3) 0.9024(3) 0.7077(3) 0.0569(12) Uani 1 1 d .
C14 C 0.8973(4) 0.8570(4) 0.7483(4) 0.0820(17) Uani 1 1 d .
H14A H 0.8847 0.8105 0.7618 0.098 Uiso 1 1 calc R
C15 C 0.9958(5) 0.8803(6) 0.7694(4) 0.106(3) Uani 1 1 d .
H15A H 1.0483 0.8488 0.7961 0.127 Uiso 1 1 calc R
C16 C 1.0158(5) 0.9476(6) 0.7517(4) 0.107(3) Uani 1 1 d .
H16A H 1.0816 0.9625 0.7650 0.128 Uiso 1 1 calc R
C17 C 0.9376(6) 0.9942(5) 0.7136(4) 0.105(3) Uani 1 1 d .
H17A H 0.9510 1.0415 0.7031 0.126 Uiso 1 1 calc R
C18 C 0.8405(4) 0.9720(4) 0.6909(3) 0.0737(16) Uani 1 1 d .
H18A H 0.7887 1.0039 0.6639 0.088 Uiso 1 1 calc R
C19 C 0.2415(3) 0.7177(2) 0.6478(2) 0.0407(9) Uani 1 1 d .
C20 C 0.2038(3) 0.7073(2) 0.7118(2) 0.0428(9) Uani 1 1 d .
H20A H 0.1535 0.6735 0.7048 0.051 Uiso 1 1 calc R
C21 C 0.2402(3) 0.7453(2) 0.7784(2) 0.0392(9) Uani 1 1 d .
H21A H 0.2897 0.7787 0.7818 0.047 Uiso 1 1 calc R
C22 C 0.2132(3) 0.7419(2) 0.8475(2) 0.0423(9) Uani 1 1 d .
C23 C 0.1460(4) 0.6916(3) 0.8555(3) 0.0633(14) Uani 1 1 d .
H23A H 0.1146 0.6585 0.8149 0.076 Uiso 1 1 calc R
C24 C 0.1259(5) 0.6905(4) 0.9235(4) 0.0802(18) Uani 1 1 d .
H24A H 0.0815 0.6563 0.9283 0.096 Uiso 1 1 calc R
C25 C 0.1701(5) 0.7390(4) 0.9836(3) 0.0808(18) Uani 1 1 d .
H25A H 0.1567 0.7376 1.0294 0.097 Uiso 1 1 calc R
C26 C 0.2343(5) 0.7897(3) 0.9753(3) 0.0760(17) Uani 1 1 d .
H26A H 0.2630 0.8240 1.0151 0.091 Uiso 1 1 calc R
C27 C 0.2570(4) 0.7906(3) 0.9087(3) 0.0591(13) Uani 1 1 d .
H27A H 0.3024 0.8245 0.9050 0.071 Uiso 1 1 calc R
C28 C -0.0034(4) 0.8039(3) 0.5027(3) 0.0562(13) Uani 1 1 d .
H28A H 0.0253 0.7767 0.5490 0.067 Uiso 1 1 calc R
C29 C -0.0597(4) 0.8637(3) 0.5043(3) 0.0557(12) Uani 1 1 d .
H29A H -0.0690 0.8756 0.5504 0.067 Uiso 1 1 calc R
C30 C -0.1022(3) 0.9058(2) 0.4366(2) 0.0387(9) Uani 1 1 d .
C31 C -0.0878(3) 0.8835(2) 0.3698(3) 0.0424(9) Uani 1 1 d .
H31A H -0.1164 0.9094 0.3225 0.051 Uiso 1 1 calc R
C32 C -0.0309(3) 0.8227(2) 0.3731(2) 0.0407(9) Uani 1 1 d .
H32A H -0.0222 0.8087 0.3274 0.049 Uiso 1 1 calc R
C33 C -0.1609(3) 0.9722(2) 0.4355(2) 0.0402(9) Uani 1 1 d .
C34 C -0.2094(6) 0.9819(4) 0.4839(4) 0.111(3) Uani 1 1 d U
H34A H -0.2069 0.9461 0.5205 0.133 Uiso 1 1 calc R
C35 C -0.2629(7) 1.0447(4) 0.4799(4) 0.117(3) Uani 1 1 d U
H35A H -0.2968 1.0486 0.5137 0.140 Uiso 1 1 calc R
C36 C -0.2289(5) 1.0871(3) 0.3822(4) 0.084(2) Uani 1 1 d .
H36A H -0.2368 1.1223 0.3437 0.101 Uiso 1 1 calc R
C37 C -0.1744(5) 1.0256(3) 0.3820(4) 0.089(2) Uani 1 1 d .
H37A H -0.1465 1.0211 0.3443 0.106 Uiso 1 1 calc R
C38 C 0.2683(3) 0.5541(2) 0.5105(2) 0.0438(10) Uani 1 1 d .
H38A H 0.2622 0.5677 0.5574 0.053 Uiso 1 1 calc R
C39 C 0.3314(3) 0.4975(2) 0.5125(2) 0.0441(10) Uani 1 1 d .
H39A H 0.3657 0.4733 0.5601 0.053 Uiso 1 1 calc R
C40 C 0.3443(3) 0.47619(19) 0.4445(2) 0.0342(8) Uani 1 1 d .
C41 C 0.2885(3) 0.5138(2) 0.3760(2) 0.0457(10) Uani 1 1 d .
H41A H 0.2934 0.5017 0.3282 0.055 Uiso 1 1 calc R
C42 C 0.2257(3) 0.5688(2) 0.3780(2) 0.0444(10) Uani 1 1 d .
H42A H 0.1884 0.5925 0.3307 0.053 Uiso 1 1 calc R
C43 C 0.4139(3) 0.4172(2) 0.4444(2) 0.0340(8) Uani 1 1 d .
C44 C 0.4808(3) 0.3860(2) 0.5131(2) 0.0467(10) Uani 1 1 d .
H44A H 0.4832 0.4019 0.5621 0.056 Uiso 1 1 calc R
C45 C 0.5445(3) 0.3313(2) 0.5099(3) 0.0464(10) Uani 1 1 d .
H45A H 0.5898 0.3123 0.5575 0.056 Uiso 1 1 calc R
C46 C 0.4786(4) 0.3338(3) 0.3757(3) 0.0616(14) Uani 1 1 d .
H46A H 0.4763 0.3157 0.3274 0.074 Uiso 1 1 calc R
C47 C 0.4141(4) 0.3890(3) 0.3742(3) 0.0594(14) Uani 1 1 d .
H47A H 0.3703 0.4075 0.3258 0.071 Uiso 1 1 calc R
H1W H -0.001(4) 0.657(3) 0.277(3) 0.057(17) Uiso 1 1 d .
H2W H -0.059(4) 0.628(3) 0.306(3) 0.072(19) Uiso 1 1 d .
H3W H 0.052(4) 0.595(3) 0.524(3) 0.055(17) Uiso 1 1 d .
H4W H -0.039(6) 0.572(4) 0.449(4) 0.14(3) Uiso 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
N1 Cd1 N3 179.62(13) . .
N1 Cd1 O6 89.54(12) . .
N3 Cd1 O6 90.17(12) . .
N1 Cd1 O8 90.30(13) . .
N3 Cd1 O8 90.06(12) . .
O6 Cd1 O8 156.49(15) . .
N1 Cd1 O2 89.93(11) . .
N3 Cd1 O2 89.79(11) . .
O6 Cd1 O2 82.47(12) . .
O8 Cd1 O2 121.03(13) . .
N1 Cd1 O7 89.24(13) . .
N3 Cd1 O7 90.93(12) . .
O6 Cd1 O7 74.73(15) . .
O8 Cd1 O7 81.76(15) . .
O2 Cd1 O7 157.20(12) . .
O5 Cd2 O2 111.09(12) . .
O5 Cd2 O4 91.56(13) . .
O2 Cd2 O4 157.09(11) . .
O5 Cd2 N2 91.05(12) . 3_576
O2 Cd2 N2 88.25(12) . 3_576
O4 Cd2 N2 95.00(13) . 3_576
O5 Cd2 N4 96.27(13) . 3_666
O2 Cd2 N4 88.81(12) . 3_666
O4 Cd2 N4 85.16(12) . 3_666
N2 Cd2 N4 172.68(13) 3_576 3_666
O5 Cd2 O3 146.27(12) . .
O2 Cd2 O3 102.48(11) . .
O4 Cd2 O3 55.25(11) . .
N2 Cd2 O3 86.63(12) 3_576 .
N4 Cd2 O3 87.46(12) 3_666 .
O5 Cd2 C10 119.05(14) . .
O2 Cd2 C10 129.81(13) . .
O4 Cd2 C10 27.53(12) . .
N2 Cd2 C10 92.70(13) 3_576 .
N4 Cd2 C10 84.04(12) 3_666 .
O3 Cd2 C10 27.83(12) . .
C32 N1 C28 116.8(3) . .
C32 N1 Cd1 120.9(3) . .
C28 N1 Cd1 122.3(3) . .
C35 N2 C36 114.7(4) . .
C35 N2 Cd2 123.1(3) . 3_576
C36 N2 Cd2 122.0(3) . 3_576
C42 N3 C38 117.0(3) . .
C42 N3 Cd1 120.3(3) . .
C38 N3 Cd1 122.7(2) . .
C45 N4 C46 116.3(3) . .
C45 N4 Cd2 125.8(3) . 3_666
C46 N4 Cd2 117.6(3) . 3_666
O9 N5 O10 122.3(4) . .
O9 N5 O11 119.8(4) . .
O10 N5 O11 117.9(4) . .
C1 O2 Cd2 138.6(3) . .
C1 O2 Cd1 101.4(2) . .
Cd2 O2 Cd1 119.47(12) . .
C10 O3 Cd2 89.2(3) . .
C10 O4 Cd2 93.0(3) . .
C19 O5 Cd2 118.7(3) . .
C19 O6 Cd1 160.3(3) . .
Cd1 O7 H3W 104(4) . .
Cd1 O7 H4W 122(4) . .
H3W O7 H4W 112(6) . .
Cd1 O8 H1W 123(4) . .
Cd1 O8 H2W 130(4) . .
H1W O8 H2W 106(5) . .
O1 C1 O2 120.3(4) . .
O1 C1 C2 122.8(4) . .
O2 C1 C2 116.9(4) . .
C3 C2 C1 121.6(4) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C2 C3 C4 127.1(5) . .
C2 C3 H3A 116.5 . .
C4 C3 H3A 116.5 . .
C9 C4 C5 119.1(5) . .
C9 C4 C3 118.4(5) . .
C5 C4 C3 122.5(5) . .
C4 C5 C6 120.3(6) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C6 C7 119.4(6) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C8 C7 C6 120.0(5) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C7 C8 C9 120.3(6) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C4 C9 C8 120.9(6) . .
C4 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
O4 C10 O3 122.1(4) . .
O4 C10 C11 120.7(4) . .
O3 C10 C11 117.2(4) . .
O4 C10 Cd2 59.5(2) . .
O3 C10 Cd2 63.0(2) . .
C11 C10 Cd2 172.4(3) . .
C12 C11 C10 121.5(5) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C11 C12 C13 126.1(5) . .
C11 C12 H12A 117.0 . .
C13 C12 H12A 117.0 . .
C14 C13 C18 117.9(5) . .
C14 C13 C12 120.1(5) . .
C18 C13 C12 122.0(5) . .
C13 C14 C15 120.5(7) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C16 C15 C14 120.8(7) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C17 119.0(6) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
C16 C17 C18 121.0(7) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C17 C18 C13 120.6(7) . .
C17 C18 H18A 119.7 . .
C13 C18 H18A 119.7 . .
O6 C19 O5 124.9(4) . .
O6 C19 C20 117.5(4) . .
O5 C19 C20 117.6(4) . .
C21 C20 C19 121.3(4) . .
C21 C20 H20A 119.4 . .
C19 C20 H20A 119.4 . .
C20 C21 C22 128.8(4) . .
C20 C21 H21A 115.6 . .
C22 C21 H21A 115.6 . .
C27 C22 C23 117.9(4) . .
C27 C22 C21 118.5(4) . .
C23 C22 C21 123.6(4) . .
C24 C23 C22 120.4(5) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C25 C24 C23 121.0(5) . .
C25 C24 H24A 119.5 . .
C23 C24 H24A 119.5 . .
C24 C25 C26 118.9(5) . .
C24 C25 H25A 120.5 . .
C26 C25 H25A 120.5 . .
C25 C26 C27 120.8(5) . .
C25 C26 H26A 119.6 . .
C27 C26 H26A 119.6 . .
C22 C27 C26 120.9(5) . .
C22 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
N1 C28 C29 123.7(4) . .
N1 C28 H28A 118.2 . .
C29 C28 H28A 118.2 . .
C28 C29 C30 119.3(4) . .
C28 C29 H29A 120.3 . .
C30 C29 H29A 120.3 . .
C31 C30 C29 117.1(3) . .
C31 C30 C33 121.1(4) . .
C29 C30 C33 121.8(4) . .
C32 C31 C30 119.8(4) . .
C32 C31 H31A 120.1 . .
C30 C31 H31A 120.1 . .
N1 C32 C31 123.2(4) . .
N1 C32 H32A 118.4 . .
C31 C32 H32A 118.4 . .
C34 C33 C37 114.6(4) . .
C34 C33 C30 123.1(4) . .
C37 C33 C30 122.2(4) . .
C33 C34 C35 120.5(6) . .
C33 C34 H34A 119.8 . .
C35 C34 H34A 119.8 . .
N2 C35 C34 125.1(6) . .
N2 C35 H35A 117.5 . .
C34 C35 H35A 117.5 . .
N2 C36 C37 123.5(5) . .
N2 C36 H36A 118.2 . .
C37 C36 H36A 118.2 . .
C33 C37 C36 121.3(5) . .
C33 C37 H37A 119.3 . .
C36 C37 H37A 119.3 . .
N3 C38 C39 122.5(4) . .
N3 C38 H38A 118.7 . .
C39 C38 H38A 118.7 . .
C38 C39 C40 120.9(4) . .
C38 C39 H39A 119.6 . .
C40 C39 H39A 119.6 . .
C41 C40 C39 115.7(3) . .
C41 C40 C43 121.5(3) . .
C39 C40 C43 122.8(3) . .
C42 C41 C40 120.4(4) . .
C42 C41 H41A 119.8 . .
C40 C41 H41A 119.8 . .
N3 C42 C41 123.4(4) . .
N3 C42 H42A 118.3 . .
C41 C42 H42A 118.3 . .
C44 C43 C47 115.6(3) . .
C44 C43 C40 122.7(3) . .
C47 C43 C40 121.6(3) . .
C43 C44 C45 120.6(4) . .
C43 C44 H44A 119.7 . .
C45 C44 H44A 119.7 . .
N4 C45 C44 123.5(4) . .
N4 C45 H45A 118.3 . .
C44 C45 H45A 118.3 . .
N4 C46 C47 123.4(4) . .
N4 C46 H46A 118.3 . .
C47 C46 H46A 118.3 . .
C43 C47 C46 120.5(4) . .
C43 C47 H47A 119.7 . .
C46 C47 H47A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.296(3) .
Cd1 N3 2.306(3) .
Cd1 O6 2.345(3) .
Cd1 O8 2.348(3) .
Cd1 O2 2.355(3) .
Cd1 O7 2.359(3) .
Cd2 O5 2.202(3) .
Cd2 O2 2.248(3) .
Cd2 O4 2.340(3) .
Cd2 N2 2.351(3) 3_576
Cd2 N4 2.367(3) 3_666
Cd2 O3 2.418(3) .
Cd2 C10 2.713(4) .
N1 C32 1.332(5) .
N1 C28 1.332(6) .
N2 C35 1.285(7) .
N2 C36 1.299(6) .
N2 Cd2 2.351(3) 3_576
N3 C42 1.329(5) .
N3 C38 1.332(5) .
N4 C45 1.321(5) .
N4 C46 1.336(6) .
N4 Cd2 2.367(3) 3_666
N5 O9 1.230(5) .
N5 O10 1.238(5) .
N5 O11 1.250(5) .
O1 C1 1.225(5) .
O2 C1 1.274(5) .
O3 C10 1.267(5) .
O4 C10 1.256(5) .
O5 C19 1.250(6) .
O6 C19 1.249(5) .
O7 H3W 0.75(5) .
O7 H4W 1.11(8) .
O8 H1W 0.78(6) .
O8 H2W 0.83(6) .
C1 C2 1.487(6) .
C2 C3 1.298(6) .
C2 H2A 0.9300 .
C3 C4 1.486(6) .
C3 H3A 0.9300 .
C4 C9 1.370(7) .
C4 C5 1.383(7) .
C5 C6 1.387(8) .
C5 H5A 0.9300 .
C6 C7 1.389(10) .
C6 H6A 0.9300 .
C7 C8 1.362(9) .
C7 H7A 0.9300 .
C8 C9 1.374(8) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.482(6) .
C11 C12 1.319(7) .
C11 H11A 0.9300 .
C12 C13 1.475(6) .
C12 H12A 0.9300 .
C13 C14 1.377(8) .
C13 C18 1.385(8) .
C14 C15 1.394(9) .
C14 H14A 0.9300 .
C15 C16 1.343(12) .
C15 H15A 0.9300 .
C16 C17 1.376(11) .
C16 H16A 0.9300 .
C17 C18 1.366(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.484(6) .
C20 C21 1.323(6) .
C20 H20A 0.9300 .
C21 C22 1.462(5) .
C21 H21A 0.9300 .
C22 C27 1.381(6) .
C22 C23 1.394(6) .
C23 C24 1.382(7) .
C23 H23A 0.9300 .
C24 C25 1.365(9) .
C24 H24A 0.9300 .
C25 C26 1.370(9) .
C25 H25A 0.9300 .
C26 C27 1.379(7) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.378(6) .
C28 H28A 0.9300 .
C29 C30 1.384(6) .
C29 H29A 0.9300 .
C30 C31 1.380(6) .
C30 C33 1.488(5) .
C31 C32 1.379(5) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.340(7) .
C33 C37 1.346(7) .
C34 C35 1.380(8) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.382(7) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C39 1.380(5) .
C38 H38A 0.9300 .
C39 C40 1.383(5) .
C39 H39A 0.9300 .
C40 C41 1.383(5) .
C40 C43 1.485(5) .
C41 C42 1.373(5) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 C44 1.376(5) .
C43 C47 1.383(6) .
C44 C45 1.386(5) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C47 1.377(6) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
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
_geom_hbond_site_symmetry_A
O7 H3W O11 0.75(5) 2.21(5) 2.872(5) 149(5) .
O8 H1W O4 0.78(6) 2.23(6) 2.992(5) 167(6) 4_575
O8 H2W O10 0.83(6) 2.06(6) 2.870(6) 167(5) 3_566
O7 H4W O11 1.11(8) 1.66(8) 2.763(5) 170(6) 3_566
O7 H4W N5 1.11(8) 2.50(8) 3.573(6) 163(6) 3_566
O7 H4W O10 1.11(8) 2.64(8) 3.527(6) 136(5) 3_566
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
N3 Cd1 N1 C32 118(20) .
O6 Cd1 N1 C32 158.5(3) .
O8 Cd1 N1 C32 -45.0(3) .
O2 Cd1 N1 C32 76.1(3) .
O7 Cd1 N1 C32 -126.7(3) .
N3 Cd1 N1 C28 -60(20) .
O6 Cd1 N1 C28 -18.9(4) .
O8 Cd1 N1 C28 137.6(4) .
O2 Cd1 N1 C28 -101.4(4) .
O7 Cd1 N1 C28 55.8(4) .
N1 Cd1 N3 C42 -123(20) .
O6 Cd1 N3 C42 -164.3(3) .
O8 Cd1 N3 C42 39.2(3) .
O2 Cd1 N3 C42 -81.8(3) .
O7 Cd1 N3 C42 120.9(3) .
N1 Cd1 N3 C38 55(20) .
O6 Cd1 N3 C38 14.3(3) .
O8 Cd1 N3 C38 -142.1(3) .
O2 Cd1 N3 C38 96.8(3) .
O7 Cd1 N3 C38 -60.4(3) .
O5 Cd2 O2 C1 -176.8(4) .
O4 Cd2 O2 C1 -5.9(6) .
N2 Cd2 O2 C1 92.8(4) 3_576
N4 Cd2 O2 C1 -80.5(4) 3_666
O3 Cd2 O2 C1 6.6(4) .
C10 Cd2 O2 C1 0.7(5) .
O5 Cd2 O2 Cd1 -6.96(18) .
O4 Cd2 O2 Cd1 163.9(2) .
N2 Cd2 O2 Cd1 -97.41(15) 3_576
N4 Cd2 O2 Cd1 89.30(16) 3_666
O3 Cd2 O2 Cd1 176.44(13) .
C10 Cd2 O2 Cd1 170.54(13) .
N1 Cd1 O2 C1 -91.9(2) .
N3 Cd1 O2 C1 88.4(2) .
O6 Cd1 O2 C1 178.6(3) .
O8 Cd1 O2 C1 -1.5(3) .
O7 Cd1 O2 C1 -179.7(3) .
N1 Cd1 O2 Cd2 94.98(15) .
N3 Cd1 O2 Cd2 -84.77(15) .
O6 Cd1 O2 Cd2 5.43(14) .
O8 Cd1 O2 Cd2 -174.71(13) .
O7 Cd1 O2 Cd2 7.1(4) .
O5 Cd2 O3 C10 15.5(4) .
O2 Cd2 O3 C10 -170.3(2) .
O4 Cd2 O3 C10 3.8(2) .
N2 Cd2 O3 C10 102.3(3) 3_576
N4 Cd2 O3 C10 -82.0(3) 3_666
O5 Cd2 O4 C10 -177.4(3) .
O2 Cd2 O4 C10 11.1(4) .
N2 Cd2 O4 C10 -86.3(3) 3_576
N4 Cd2 O4 C10 86.4(3) 3_666
O3 Cd2 O4 C10 -3.9(2) .
O2 Cd2 O5 C19 -4.0(3) .
O4 Cd2 O5 C19 179.6(3) .
N2 Cd2 O5 C19 84.5(3) 3_576
N4 Cd2 O5 C19 -95.1(3) 3_666
O3 Cd2 O5 C19 170.0(3) .
C10 Cd2 O5 C19 178.2(3) .
N1 Cd1 O6 C19 -74.1(9) .
N3 Cd1 O6 C19 105.6(9) .
O8 Cd1 O6 C19 -163.8(8) .
O2 Cd1 O6 C19 15.9(9) .
O7 Cd1 O6 C19 -163.4(9) .
Cd2 O2 C1 O1 172.4(3) .
Cd1 O2 C1 O1 1.5(4) .
Cd2 O2 C1 C2 -6.9(6) .
Cd1 O2 C1 C2 -177.9(3) .
O1 C1 C2 C3 -10.0(7) .
O2 C1 C2 C3 169.3(4) .
C1 C2 C3 C4 -179.8(4) .
C2 C3 C4 C9 164.3(5) .
C2 C3 C4 C5 -16.4(8) .
C9 C4 C5 C6 1.3(8) .
C3 C4 C5 C6 -178.0(5) .
C4 C5 C6 C7 0.1(9) .
C5 C6 C7 C8 -0.7(10) .
C6 C7 C8 C9 -0.1(10) .
C5 C4 C9 C8 -2.1(8) .
C3 C4 C9 C8 177.2(5) .
C7 C8 C9 C4 1.5(10) .
Cd2 O4 C10 O3 7.2(4) .
Cd2 O4 C10 C11 -171.2(4) .
Cd2 O3 C10 O4 -6.9(4) .
Cd2 O3 C10 C11 171.5(3) .
O5 Cd2 C10 O4 2.9(3) .
O2 Cd2 C10 O4 -174.4(2) .
N2 Cd2 C10 O4 95.6(3) 3_576
N4 Cd2 C10 O4 -90.9(3) 3_666
O3 Cd2 C10 O4 173.2(4) .
O5 Cd2 C10 O3 -170.3(2) .
O2 Cd2 C10 O3 12.4(3) .
O4 Cd2 C10 O3 -173.2(4) .
N2 Cd2 C10 O3 -77.5(2) 3_576
N4 Cd2 C10 O3 95.9(3) 3_666
O5 Cd2 C10 C11 97(3) .
O2 Cd2 C10 C11 -81(3) .
O4 Cd2 C10 C11 94(3) .
N2 Cd2 C10 C11 -171(3) 3_576
N4 Cd2 C10 C11 3(3) 3_666
O3 Cd2 C10 C11 -93(3) .
O4 C10 C11 C12 25.6(7) .
O3 C10 C11 C12 -152.8(4) .
Cd2 C10 C11 C12 -63(3) .
C10 C11 C12 C13 177.5(4) .
C11 C12 C13 C14 -153.1(5) .
C11 C12 C13 C18 28.9(8) .
C18 C13 C14 C15 -1.9(9) .
C12 C13 C14 C15 -180.0(6) .
C13 C14 C15 C16 1.1(11) .
C14 C15 C16 C17 1.2(12) .
C15 C16 C17 C18 -2.6(12) .
C16 C17 C18 C13 1.7(10) .
C14 C13 C18 C17 0.6(9) .
C12 C13 C18 C17 178.5(5) .
Cd1 O6 C19 O5 -30.9(12) .
Cd1 O6 C19 C20 147.4(8) .
Cd2 O5 C19 O6 16.4(6) .
Cd2 O5 C19 C20 -161.8(3) .
O6 C19 C20 C21 -162.1(4) .
O5 C19 C20 C21 16.3(6) .
C19 C20 C21 C22 -179.3(4) .
C20 C21 C22 C27 -175.7(5) .
C20 C21 C22 C23 4.8(7) .
C27 C22 C23 C24 -1.0(8) .
C21 C22 C23 C24 178.5(5) .
C22 C23 C24 C25 0.8(10) .
C23 C24 C25 C26 0.8(10) .
C24 C25 C26 C27 -2.2(10) .
C23 C22 C27 C26 -0.4(8) .
C21 C22 C27 C26 -179.9(5) .
C25 C26 C27 C22 2.0(9) .
C32 N1 C28 C29 -0.8(8) .
Cd1 N1 C28 C29 176.8(4) .
N1 C28 C29 C30 -0.8(9) .
C28 C29 C30 C31 2.0(7) .
C28 C29 C30 C33 -178.0(5) .
C29 C30 C31 C32 -1.6(6) .
C33 C30 C31 C32 178.4(4) .
C28 N1 C32 C31 1.2(7) .
Cd1 N1 C32 C31 -176.4(3) .
C30 C31 C32 N1 0.0(7) .
C31 C30 C33 C34 153.6(6) .
C29 C30 C33 C34 -26.4(8) .
C31 C30 C33 C37 -22.3(7) .
C29 C30 C33 C37 157.6(6) .
C37 C33 C34 C35 -3.6(12) .
C30 C33 C34 C35 -179.8(7) .
C36 N2 C35 C34 6.3(13) .
Cd2 N2 C35 C34 -179.1(7) 3_576
C33 C34 C35 N2 -1.7(15) .
C35 N2 C36 C37 -5.8(11) .
Cd2 N2 C36 C37 179.5(6) 3_576
C34 C33 C37 C36 4.1(10) .
C30 C33 C37 C36 -179.7(6) .
N2 C36 C37 C33 0.7(12) .
C42 N3 C38 C39 0.4(6) .
Cd1 N3 C38 C39 -178.4(3) .
N3 C38 C39 C40 1.3(7) .
C38 C39 C40 C41 -1.7(6) .
C38 C39 C40 C43 178.0(4) .
C39 C40 C41 C42 0.6(6) .
C43 C40 C41 C42 -179.1(4) .
C38 N3 C42 C41 -1.5(6) .
Cd1 N3 C42 C41 177.2(3) .
C40 C41 C42 N3 1.1(7) .
C41 C40 C43 C44 170.4(4) .
C39 C40 C43 C44 -9.3(6) .
C41 C40 C43 C47 -10.8(6) .
C39 C40 C43 C47 169.5(4) .
C47 C43 C44 C45 1.4(7) .
C40 C43 C44 C45 -179.7(4) .
C46 N4 C45 C44 0.3(7) .
Cd2 N4 C45 C44 -174.0(3) 3_666
C43 C44 C45 N4 -1.5(7) .
C45 N4 C46 C47 0.7(8) .
Cd2 N4 C46 C47 175.6(5) 3_666
C44 C43 C47 C46 -0.4(7) .
C40 C43 C47 C46 -179.3(5) .
N4 C46 C47 C43 -0.7(9) .
