#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/20/7222042.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_7222042
loop_
_publ_author_name
'Gu, Jinzhong'
'Cui, Yanhui'
'Wu, Jiang'
'Kirillov, Alexander M.'
_publ_section_title
;
 A series of mixed-ligand 2D and 3D coordination polymers assembled from a
 novel multifunctional pyridine-tricarboxylate building block:
 hydrothermal syntheses, structural and topological diversity, and
 magnetic and luminescent properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13582F
_journal_year                    2015
_chemical_formula_sum            'C45 H27 Cd2 N5 O8'
_chemical_formula_weight         990.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.487(4)
_cell_angle_beta                 95.131(4)
_cell_angle_gamma                91.792(4)
_cell_formula_units_Z            2
_cell_length_a                   8.666(3)
_cell_length_b                   15.518(5)
_cell_length_c                   15.924(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2071.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7060
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.8039
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1099P)²+0.4827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                5608
_reflns_number_total             7060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13582f2.cif
_cod_data_source_block           216_2_Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2071.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_group
Cd1 Cd 0.73012(4) 0.87011(3) 0.27635(3) 0.04434(17) Uani 1 1 d . 2
Cd2 Cd 0.80135(5) 0.75221(3) 0.03723(3) 0.04929(18) Uani 1 1 d . 2
O1 O 0.6357(5) 0.8240(3) 0.1339(2) 0.0567(11) Uani 1 1 d . 2
O2 O 0.5100(12) 0.8128(9) 0.0059(9) 0.055(3) Uani 0.60 1 d PU 1
O3 O -0.0147(5) 0.8101(3) 0.1585(3) 0.0564(10) Uani 1 1 d . .
O4 O -0.0666(5) 0.9408(3) 0.2404(3) 0.0645(12) Uani 1 1 d . .
O5 O 1.0735(7) 1.1458(5) 0.0140(4) 0.0975(19) Uani 1 1 d . .
O6 O 1.0336(9) 1.2633(4) 0.1072(8) 0.193(6) Uani 1 1 d . .
O7 O 0.7125(8) 0.7081(4) 0.2807(4) 0.095(2) Uani 1 1 d . .
O8 O 0.8561(6) 0.8067(3) 0.3751(3) 0.0691(12) Uani 1 1 d . .
N1 N 0.6844(6) 1.0132(4) 0.0668(4) 0.0663(15) Uani 1 1 d . .
N2 N 0.6650(7) 0.6345(3) -0.0609(4) 0.0621(14) Uani 1 1 d . .
N3 N 0.8648(7) 0.6204(3) 0.0779(4) 0.0611(14) Uani 1 1 d . .
C1 C 0.5402(6) 0.8524(4) 0.0855(4) 0.0415(12) Uani 1 1 d . .
C2 C 0.4236(6) 0.9166(3) 0.1246(3) 0.0364(11) Uani 1 1 d . .
C3 C 0.2831(6) 0.8807(3) 0.1384(3) 0.0386(11) Uani 1 1 d . .
H3 H 0.2643 0.8195 0.1222 0.046 Uiso 1 1 calc R .
C4 C 0.1695(6) 0.9329(3) 0.1756(3) 0.0422(12) Uani 1 1 d . .
C5 C 0.1961(6) 1.0245(4) 0.1966(4) 0.0476(13) Uani 1 1 d . .
H5 H 0.1203 1.0608 0.2208 0.057 Uiso 1 1 calc R .
C6 C 0.3343(7) 1.0615(4) 0.1816(4) 0.0477(13) Uani 1 1 d . .
H6 H 0.3502 1.1229 0.1956 0.057 Uiso 1 1 calc R .
C7 C 0.4503(6) 1.0096(3) 0.1463(3) 0.0386(12) Uani 1 1 d . .
C8 C 0.5984(6) 1.0555(4) 0.1326(3) 0.0414(12) Uani 1 1 d . .
C9 C 0.6432(7) 1.1367(4) 0.1791(4) 0.0464(13) Uani 1 1 d . .
H9 H 0.5856 1.1641 0.2235 0.056 Uiso 1 1 calc R .
C10 C 0.7738(7) 1.1812(4) 0.1626(5) 0.0629(17) Uani 1 1 d . .
H10 H 0.8029 1.2385 0.1947 0.075 Uiso 1 1 calc R .
C11 C 0.8619(7) 1.1384(4) 0.0965(4) 0.0509(14) Uani 1 1 d . .
C12 C 0.8150(7) 1.0556(5) 0.0510(4) 0.0581(16) Uani 1 1 d . .
H12 H 0.8734 1.0267 0.0077 0.070 Uiso 1 1 calc R .
C13 C 0.0180(6) 0.8912(4) 0.1915(4) 0.0465(13) Uani 1 1 d . .
C14 C 0.9976(8) 1.1854(6) 0.0698(6) 0.079(2) Uani 1 1 d . .
C15 C 0.5673(10) 0.6423(6) -0.1273(5) 0.082(2) Uani 1 1 d . .
H15 H 0.5536 0.6979 -0.1384 0.098 Uiso 1 1 calc R .
C16 C 0.4815(11) 0.5648(6) -0.1828(5) 0.094(3) Uani 1 1 d . .
H16 H 0.4138 0.5702 -0.2298 0.113 Uiso 1 1 calc R .
C17 C 0.5018(11) 0.4866(6) -0.1652(6) 0.090(3) Uani 1 1 d . .
H17 H 0.4462 0.4369 -0.2002 0.108 Uiso 1 1 calc R .
C18 C 0.6032(9) 0.4760(5) -0.0962(5) 0.072(2) Uani 1 1 d . .
C19 C 0.6843(8) 0.5513(4) -0.0455(5) 0.0592(17) Uani 1 1 d . .
C20 C 0.6251(12) 0.3902(5) -0.0750(7) 0.088(3) Uani 1 1 d . .
H20 H 0.5685 0.3396 -0.1075 0.105 Uiso 1 1 calc R .
C21 C 0.7278(12) 0.3853(5) -0.0083(7) 0.091(3) Uani 1 1 d . .
H21 H 0.7438 0.3301 0.0035 0.110 Uiso 1 1 calc R .
C22 C 0.8124(10) 0.4606(4) 0.0445(6) 0.078(2) Uani 1 1 d . .
C23 C 0.7867(8) 0.5450(4) 0.0256(5) 0.0596(17) Uani 1 1 d . .
C24 C 0.9241(13) 0.4595(6) 0.1177(7) 0.096(3) Uani 1 1 d . .
H24 H 0.9476 0.4056 0.1304 0.115 Uiso 1 1 calc R .
C25 C 0.9928(11) 0.5332(6) 0.1666(7) 0.089(3) Uani 1 1 d . .
H25 H 1.0597 0.5318 0.2152 0.107 Uiso 1 1 calc R .
C26 C 0.9641(10) 0.6137(5) 0.1447(5) 0.073(2) Uani 1 1 d . .
H26 H 1.0168 0.6651 0.1783 0.088 Uiso 1 1 calc R .
C27 C 0.3829(7) 0.8044(3) 0.3194(3) 0.104(3) Uani 1 1 d GU .
H27 H 0.4102 0.7483 0.2913 0.125 Uiso 1 1 calc R .
C28 C 0.2388(6) 0.8154(5) 0.3513(4) 0.114(3) Uani 1 1 d GU .
H28 H 0.1697 0.7666 0.3445 0.137 Uiso 1 1 calc R .
C29 C 0.1980(5) 0.8992(5) 0.3934(4) 0.107(3) Uani 1 1 d GU .
H29 H 0.1016 0.9066 0.4147 0.128 Uiso 1 1 calc R .
C30 C 0.3014(6) 0.9721(4) 0.4037(3) 0.098(3) Uani 1 1 d GU .
C31 C 0.4455(5) 0.9611(3) 0.3718(3) 0.075(2) Uani 1 1 d G .
N4 N 0.4862(4) 0.8773(4) 0.3297(3) 0.0732(18) Uani 1 1 d G .
C32 C 0.2605(11) 1.0567(8) 0.4449(5) 0.097(3) Uani 1 1 d U .
H32 H 0.1637 1.0643 0.4658 0.116 Uiso 1 1 calc R .
C33 C 0.3599(15) 1.1272(9) 0.4547(6) 0.117(4) Uani 1 1 d U .
H33 H 0.3314 1.1833 0.4821 0.140 Uiso 1 1 calc R .
C34 C 0.5092(6) 1.1169(4) 0.4233(3) 0.093(3) Uani 1 1 d GU .
C36 C 0.6155(9) 1.1883(3) 0.4327(4) 0.125(4) Uani 1 1 d GU .
H36 H 0.5905 1.2451 0.4601 0.150 Uiso 1 1 calc R .
C37 C 0.7594(8) 1.1748(3) 0.4009(4) 0.121(4) Uani 1 1 d GU .
H37 H 0.8305 1.2225 0.4072 0.145 Uiso 1 1 calc R .
C38 C 0.7969(5) 1.0899(4) 0.3598(4) 0.090(2) Uani 1 1 d GU .
H38 H 0.8931 1.0808 0.3386 0.108 Uiso 1 1 calc R .
N5 N 0.6905(5) 1.0185(3) 0.3505(3) 0.0705(17) Uani 1 1 d G .
C35 C 0.5467(5) 1.0320(4) 0.3822(3) 0.078(2) Uani 1 1 d G .
C39 C 0.8009(8) 0.7291(4) 0.3455(4) 0.0529(15) Uani 1 1 d . .
C40 C 0.8571(8) 0.6594(4) 0.3922(4) 0.0551(15) Uani 1 1 d . .
C41 C 0.994(2) 0.6691(12) 0.4360(13) 0.079(4) Uani 0.50 1 d PU 2
H41 H 1.0504 0.7229 0.4455 0.094 Uiso 0.50 1 calc PR 2
C42 C 1.0561(19) 0.6006(11) 0.4689(12) 0.081(4) Uani 0.50 1 d PU 2
H42 H 1.1621 0.6032 0.4857 0.097 Uiso 0.50 1 calc PR 2
C43 C 0.9699(9) 0.5325(4) 0.4769(5) 0.0659(18) Uani 1 1 d . .
C44 C 0.903(2) 0.5083(10) 0.3957(10) 0.071(4) Uani 0.50 1 d PU 1
H44 H 0.8961 0.4490 0.3657 0.085 Uiso 0.50 1 calc PR 1
C45 C 0.844(2) 0.5713(11) 0.3577(10) 0.070(4) Uani 0.50 1 d PU 1
H45 H 0.7906 0.5520 0.3029 0.084 Uiso 0.50 1 calc PR 1
C44' C 0.825(3) 0.5199(13) 0.4289(14) 0.093(6) Uani 0.50 1 d PU 2
H44' H 0.7677 0.4668 0.4224 0.111 Uiso 0.50 1 calc PR 2
C42' C 0.992(3) 0.6233(11) 0.5211(12) 0.091(5) Uani 0.50 1 d PU 1
H42A H 0.9493 0.6305 0.5765 0.109 Uiso 0.50 1 calc PR 1
H42B H 1.1025 0.6377 0.5332 0.109 Uiso 0.50 1 calc PR 1
C41' C 0.928(3) 0.6845(11) 0.4797(12) 0.085(5) Uani 0.50 1 d PU 1
H41A H 1.0091 0.7295 0.4815 0.102 Uiso 0.50 1 calc PR 1
H41B H 0.8500 0.7134 0.5151 0.102 Uiso 0.50 1 calc PR 1
C45' C 0.766(3) 0.5853(14) 0.3903(14) 0.097(6) Uani 0.50 1 d PU 2
H45' H 0.6646 0.5786 0.3635 0.117 Uiso 0.50 1 calc PR 2
O2A O 0.572(2) 0.8416(13) 0.0081(13) 0.068(5) Uani 0.40 1 d P 2
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 O8 98.72(18) 1_655 .
O4 Cd1 O1 90.64(17) 1_655 .
O8 Cd1 O1 135.51(16) . .
O4 Cd1 N4 148.58(17) 1_655 .
O8 Cd1 N4 98.47(17) . .
O1 Cd1 N4 95.25(15) . .
O4 Cd1 N5 79.90(16) 1_655 .
O8 Cd1 N5 106.34(16) . .
O1 Cd1 N5 118.12(14) . .
N4 Cd1 N5 70.10(17) . .
O4 Cd1 O7 125.6(2) 1_655 .
O8 Cd1 O7 52.94(17) . .
O1 Cd1 O7 86.49(17) . .
N4 Cd1 O7 85.6(2) . .
N5 Cd1 O7 146.05(18) . .
O5 Cd2 N2 118.6(2) 2_775 .
O5 Cd2 O1 108.3(2) 2_775 .
N2 Cd2 O1 109.13(18) . .
O5 Cd2 N3 135.9(2) 2_775 .
N2 Cd2 N3 71.7(2) . .
O1 Cd2 N3 107.20(16) . .
O5 Cd2 O3 80.73(19) 2_775 1_655
N2 Cd2 O3 151.62(18) . 1_655
O1 Cd2 O3 80.84(14) . 1_655
N3 Cd2 O3 79.96(18) . 1_655
O5 Cd2 O2A 81.9(4) 2_775 .
N2 Cd2 O2A 85.5(5) . .
O1 Cd2 O2A 51.4(4) . .
N3 Cd2 O2A 141.8(4) . .
O3 Cd2 O2A 119.4(5) 1_655 .
C1 O1 Cd1 134.5(4) . .
C1 O1 Cd2 102.1(3) . .
Cd1 O1 Cd2 117.63(16) . .
C13 O3 Cd2 125.3(4) . 1_455
C13 O4 Cd1 114.5(4) . 1_455
C14 O5 Cd2 107.1(6) . 2_775
C39 O7 Cd1 86.3(4) . .
C39 O8 Cd1 98.0(4) . .
C12 N1 C8 119.3(6) . .
C15 N2 C19 118.9(6) . .
C15 N2 Cd2 124.7(5) . .
C19 N2 Cd2 116.4(5) . .
C26 N3 C23 119.9(6) . .
C26 N3 Cd2 126.2(5) . .
C23 N3 Cd2 113.9(5) . .
O1 C1 O2A 115.2(10) . .
O1 C1 O2 121.2(8) . .
O2A C1 O2 31.1(8) . .
O1 C1 C2 119.6(5) . .
O2A C1 C2 123.0(10) . .
O2 C1 C2 116.7(7) . .
C3 C2 C7 119.2(5) . .
C3 C2 C1 117.0(5) . .
C7 C2 C1 123.8(5) . .
C2 C3 C4 122.0(5) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 118.6(5) . .
C3 C4 C13 120.6(5) . .
C5 C4 C13 120.8(5) . .
C6 C5 C4 120.1(5) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 121.7(5) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C2 118.4(5) . .
C6 C7 C8 118.3(5) . .
C2 C7 C8 123.4(5) . .
C9 C8 N1 120.1(5) . .
C9 C8 C7 121.2(5) . .
N1 C8 C7 118.6(5) . .
C8 C9 C10 121.2(6) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C11 118.9(6) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 118.7(6) . .
C12 C11 C14 119.2(6) . .
C10 C11 C14 121.9(7) . .
C11 C12 N1 121.8(6) . .
C11 C12 H12 119.1 . .
N1 C12 H12 119.1 . .
O3 C13 O4 123.8(5) . .
O3 C13 C4 119.4(5) . .
O4 C13 C4 116.7(5) . .
O5 C14 O6 120.5(7) . .
O5 C14 C11 120.1(8) . .
O6 C14 C11 119.3(8) . .
N2 C15 C16 120.6(8) . .
N2 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 118.6(9) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 C18 122.3(8) . .
C16 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C19 C18 C17 117.3(7) . .
C19 C18 C20 119.7(8) . .
C17 C18 C20 122.9(8) . .
N2 C19 C18 122.3(7) . .
N2 C19 C23 117.8(6) . .
C18 C19 C23 119.9(7) . .
C21 C20 C18 119.2(8) . .
C21 C20 H20 120.4 . .
C18 C20 H20 120.4 . .
C20 C21 C22 122.4(8) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C21 C22 C23 118.2(9) . .
C21 C22 C24 125.0(8) . .
C23 C22 C24 116.9(7) . .
N3 C23 C19 120.2(6) . .
N3 C23 C22 119.4(7) . .
C19 C23 C22 120.4(7) . .
C25 C24 C22 121.4(8) . .
C25 C24 H24 119.3 . .
C22 C24 H24 119.3 . .
C24 C25 C26 119.2(9) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
N3 C26 C25 123.1(8) . .
N3 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
C28 C27 N4 120.0 . .
C28 C27 H27 120.0 . .
N4 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C32 119.7(6) . .
C29 C30 C32 120.3(6) . .
C35 C31 C30 120.1(4) . .
C35 C31 N4 119.9(4) . .
C30 C31 N4 120.0 . .
C31 N4 C27 120.0 . .
C31 N4 Cd1 116.0(3) . .
C27 N4 Cd1 124.0(3) . .
C33 C32 C30 120.4(8) . .
C33 C32 H32 119.8 . .
C30 C32 H32 119.8 . .
C32 C33 C34 120.6(9) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C36 C34 C35 120.0 . .
C36 C34 C33 122.2(7) . .
C35 C34 C33 117.8(7) . .
C37 C36 C34 120.0 . .
C37 C36 H36 120.0 . .
C34 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 N5 120.0 . .
C37 C38 H38 120.0 . .
N5 C38 H38 120.0 . .
C35 N5 C38 120.0 . .
C35 N5 Cd1 115.4(3) . .
C38 N5 Cd1 124.6(3) . .
C31 C35 N5 118.6(4) . .
C31 C35 C34 121.4(4) . .
N5 C35 C34 120.0 . .
O7 C39 O8 122.7(6) . .
O7 C39 C40 120.2(6) . .
O8 C39 C40 117.1(6) . .
C41 C40 C45 101.9(12) . .
C41 C40 C45' 118.2(11) . .
C45 C40 C45' 38.5(10) . .
C41 C40 C41' 39.5(10) . .
C45 C40 C41' 114.5(10) . .
C45' C40 C41' 103.8(12) . .
C41 C40 C39 120.7(8) . .
C45 C40 C39 124.7(8) . .
C45' C40 C39 121.1(10) . .
C41' C40 C39 120.8(8) . .
C40 C41 C42 121.5(14) . .
C40 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
C43 C42 C41 121.9(14) . .
C43 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
C42 C43 C44 98.3(12) . .
C42 C43 C44' 115.3(11) . .
C44 C43 C44' 37.9(10) . .
C42 C43 C42' 44.6(10) . .
C44 C43 C42' 121.1(10) . .
C44' C43 C42' 108.3(13) . .
C42 C43 C43 122.0(10) . 2_766
C44 C43 C43 121.8(10) . 2_766
C44' C43 C43 122.1(10) . 2_766
C42' C43 C43 117.1(10) . 2_766
C43 C44 C45 118.9(13) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C44 C45 C40 125.8(14) . .
C44 C45 H45 117.1 . .
C40 C45 H45 117.1 . .
C43 C44' C45' 121.3(16) . .
C43 C44' H44' 119.4 . .
C45' C44' H44' 119.4 . .
C41' C42' C43 117.2(15) . .
C41' C42' H42A 108.0 . .
C43 C42' H42A 108.0 . .
C41' C42' H42B 108.0 . .
C43 C42' H42B 108.0 . .
H42A C42' H42B 107.2 . .
C42' C41' C40 121.9(15) . .
C42' C41' H41A 106.9 . .
C40 C41' H41A 106.9 . .
C42' C41' H41B 106.9 . .
C40 C41' H41B 106.9 . .
H41A C41' H41B 106.7 . .
C40 C45' C44' 119.3(17) . .
C40 C45' H45' 120.4 . .
C44' C45' H45' 120.4 . .
C1 O2A Cd2 90.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.233(4) 1_655
Cd1 O8 2.262(4) .
Cd1 O1 2.281(4) .
Cd1 N4 2.344(4) .
Cd1 N5 2.381(4) .
Cd1 O7 2.531(5) .
Cd2 O5 2.236(6) 2_775
Cd2 N2 2.319(5) .
Cd2 O1 2.316(4) .
Cd2 N3 2.352(6) .
Cd2 O3 2.373(4) 1_655
Cd2 O2A 2.533(19) .
O1 C1 1.240(6) .
O2 C1 1.274(14) .
O3 C13 1.257(7) .
O3 Cd2 2.373(4) 1_455
O4 C13 1.262(7) .
O4 Cd1 2.233(4) 1_455
O5 C14 1.215(10) .
O5 Cd2 2.236(6) 2_775
O6 C14 1.234(11) .
O7 C39 1.202(8) .
O8 C39 1.248(7) .
N1 C12 1.364(8) .
N1 C8 1.391(8) .
N2 C15 1.325(10) .
N2 C19 1.380(8) .
N3 C26 1.332(10) .
N3 C23 1.384(8) .
C1 O2A 1.261(19) .
C1 C2 1.513(7) .
C2 C3 1.380(7) .
C2 C7 1.410(7) .
C3 C4 1.380(7) .
C3 H3 0.9300 .
C4 C5 1.389(8) .
C4 C13 1.514(7) .
C5 C6 1.376(8) .
C5 H5 0.9300 .
C6 C7 1.384(8) .
C6 H6 0.9300 .
C7 C8 1.505(7) .
C8 C9 1.331(8) .
C9 C10 1.384(8) .
C9 H9 0.9300 .
C10 C11 1.409(9) .
C10 H10 0.9300 .
C11 C12 1.350(9) .
C11 C14 1.508(9) .
C12 H12 0.9300 .
C15 C16 1.453(11) .
C15 H15 0.9300 .
C16 C17 1.322(13) .
C16 H16 0.9300 .
C17 C18 1.388(12) .
C17 H17 0.9300 .
C18 C19 1.385(9) .
C18 C20 1.461(11) .
C19 C23 1.398(10) .
C20 C21 1.341(13) .
C20 H20 0.9300 .
C21 C22 1.411(12) .
C21 H21 0.9300 .
C22 C23 1.430(10) .
C22 C24 1.450(13) .
C24 C25 1.314(13) .
C24 H24 0.9300 .
C25 C26 1.397(11) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 N4 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 C32 1.396(11) .
C31 C35 1.355(7) .
C31 N4 1.3900 .
C32 C33 1.342(15) .
C32 H32 0.9300 .
C33 C34 1.428(12) .
C33 H33 0.9300 .
C34 C36 1.3900 .
C34 C35 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 N5 1.3900 .
C38 H38 0.9300 .
N5 C35 1.3900 .
C39 C40 1.518(8) .
C40 C41 1.303(18) .
C40 C45 1.347(17) .
C40 C45' 1.37(2) .
C40 C41' 1.431(18) .
C41 C42 1.39(2) .
C41 H41 0.9300 .
C42 C43 1.312(17) .
C42 H42 0.9300 .
C43 C44 1.333(17) .
C43 C44' 1.39(2) .
C43 C42' 1.418(18) .
C43 C43 1.463(12) 2_766
C44 C45 1.35(2) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C44' C45' 1.39(3) .
C44' H44' 0.9300 .
C42' C41' 1.38(2) .
C42' H42A 0.9700 .
C42' H42B 0.9700 .
C41' H41A 0.9700 .
C41' H41B 0.9700 .
C45' H45' 0.9300 .
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
O4 Cd1 O1 C1 -95.1(6) 1_655 .
O8 Cd1 O1 C1 161.7(5) . .
N4 Cd1 O1 C1 54.0(6) . .
N5 Cd1 O1 C1 -16.2(6) . .
O7 Cd1 O1 C1 139.2(6) . .
O4 Cd1 O1 Cd2 52.5(2) 1_655 .
O8 Cd1 O1 Cd2 -50.6(3) . .
N4 Cd1 O1 Cd2 -158.4(2) . .
N5 Cd1 O1 Cd2 131.4(2) . .
O7 Cd1 O1 Cd2 -73.1(3) . .
O5 Cd2 O1 C1 66.8(4) 2_775 .
N2 Cd2 O1 C1 -63.7(4) . .
N3 Cd2 O1 C1 -139.8(4) . .
O3 Cd2 O1 C1 143.8(4) 1_655 .
O2A Cd2 O1 C1 3.8(7) . .
O5 Cd2 O1 Cd1 -90.2(3) 2_775 .
N2 Cd2 O1 Cd1 139.3(2) . .
N3 Cd2 O1 Cd1 63.2(3) . .
O3 Cd2 O1 Cd1 -13.2(2) 1_655 .
O2A Cd2 O1 Cd1 -153.2(6) . .
O4 Cd1 O7 C39 73.2(5) 1_655 .
O8 Cd1 O7 C39 1.1(4) . .
O1 Cd1 O7 C39 161.5(5) . .
N4 Cd1 O7 C39 -103.0(5) . .
N5 Cd1 O7 C39 -59.5(6) . .
O4 Cd1 O8 C39 -129.6(4) 1_655 .
O1 Cd1 O8 C39 -29.7(5) . .
N4 Cd1 O8 C39 76.8(4) . .
N5 Cd1 O8 C39 148.4(4) . .
O7 Cd1 O8 C39 -1.1(4) . .
O5 Cd2 N2 C15 -47.7(6) 2_775 .
O1 Cd2 N2 C15 76.9(6) . .
N3 Cd2 N2 C15 179.3(6) . .
O3 Cd2 N2 C15 -176.4(5) 1_655 .
O2A Cd2 N2 C15 30.5(7) . .
O5 Cd2 N2 C19 134.9(4) 2_775 .
O1 Cd2 N2 C19 -100.5(4) . .
N3 Cd2 N2 C19 1.9(4) . .
O3 Cd2 N2 C19 6.2(6) 1_655 .
O2A Cd2 N2 C19 -146.9(6) . .
O5 Cd2 N3 C26 66.2(6) 2_775 .
N2 Cd2 N3 C26 178.8(6) . .
O1 Cd2 N3 C26 -76.2(6) . .
O3 Cd2 N3 C26 0.9(5) 1_655 .
O2A Cd2 N3 C26 -124.7(9) . .
O5 Cd2 N3 C23 -114.5(5) 2_775 .
N2 Cd2 N3 C23 -1.9(4) . .
O1 Cd2 N3 C23 103.2(4) . .
O3 Cd2 N3 C23 -179.8(4) 1_655 .
O2A Cd2 N3 C23 54.6(9) . .
Cd1 O1 C1 O2A 144.4(11) . .
Cd2 O1 C1 O2A -6.6(12) . .
Cd1 O1 C1 O2 179.1(6) . .
Cd2 O1 C1 O2 28.2(8) . .
Cd1 O1 C1 C2 -19.4(8) . .
Cd2 O1 C1 C2 -170.4(4) . .
O1 C1 C2 C3 -90.9(7) . .
O2A C1 C2 C3 106.6(12) . .
O2 C1 C2 C3 71.4(8) . .
O1 C1 C2 C7 89.8(6) . .
O2A C1 C2 C7 -72.6(14) . .
O2 C1 C2 C7 -107.9(8) . .
C7 C2 C3 C4 -2.3(8) . .
C1 C2 C3 C4 178.5(5) . .
C2 C3 C4 C5 2.5(8) . .
C2 C3 C4 C13 -178.7(5) . .
C3 C4 C5 C6 -1.1(8) . .
C13 C4 C5 C6 -179.9(5) . .
C4 C5 C6 C7 -0.5(9) . .
C5 C6 C7 C2 0.7(8) . .
C5 C6 C7 C8 -179.6(5) . .
C3 C2 C7 C6 0.7(7) . .
C1 C2 C7 C6 179.9(5) . .
C3 C2 C7 C8 -179.1(5) . .
C1 C2 C7 C8 0.2(8) . .
C12 N1 C8 C9 0.4(8) . .
C12 N1 C8 C7 177.0(5) . .
C6 C7 C8 C9 24.2(8) . .
C2 C7 C8 C9 -156.1(5) . .
C6 C7 C8 N1 -152.4(5) . .
C2 C7 C8 N1 27.3(7) . .
N1 C8 C9 C10 0.9(9) . .
C7 C8 C9 C10 -175.6(6) . .
C8 C9 C10 C11 -1.3(10) . .
C9 C10 C11 C12 0.5(9) . .
C9 C10 C11 C14 174.8(6) . .
C10 C11 C12 N1 0.8(9) . .
C14 C11 C12 N1 -173.7(6) . .
C8 N1 C12 C11 -1.2(9) . .
Cd2 O3 C13 O4 77.2(7) 1_455 .
Cd2 O3 C13 C4 -105.1(5) 1_455 .
Cd1 O4 C13 O3 6.3(7) 1_455 .
Cd1 O4 C13 C4 -171.4(4) 1_455 .
C3 C4 C13 O3 -11.2(8) . .
C5 C4 C13 O3 167.6(5) . .
C3 C4 C13 O4 166.6(5) . .
C5 C4 C13 O4 -14.6(8) . .
Cd2 O5 C14 O6 -22.6(11) 2_775 .
Cd2 O5 C14 C11 159.8(5) 2_775 .
C12 C11 C14 O5 -7.6(10) . .
C10 C11 C14 O5 178.2(7) . .
C12 C11 C14 O6 174.8(9) . .
C10 C11 C14 O6 0.5(12) . .
C19 N2 C15 C16 0.3(11) . .
Cd2 N2 C15 C16 -177.0(6) . .
N2 C15 C16 C17 0.7(13) . .
C15 C16 C17 C18 -0.7(14) . .
C16 C17 C18 C19 -0.2(12) . .
C16 C17 C18 C20 179.1(8) . .
C15 N2 C19 C18 -1.2(9) . .
Cd2 N2 C19 C18 176.3(5) . .
C15 N2 C19 C23 -179.3(6) . .
Cd2 N2 C19 C23 -1.8(7) . .
C17 C18 C19 N2 1.1(10) . .
C20 C18 C19 N2 -178.1(6) . .
C17 C18 C19 C23 179.2(6) . .
C20 C18 C19 C23 0.0(10) . .
C19 C18 C20 C21 -2.2(11) . .
C17 C18 C20 C21 178.6(8) . .
C18 C20 C21 C22 2.2(13) . .
C20 C21 C22 C23 0.0(12) . .
C20 C21 C22 C24 179.6(8) . .
C26 N3 C23 C19 -178.9(6) . .
Cd2 N3 C23 C19 1.7(7) . .
C26 N3 C23 C22 0.7(9) . .
Cd2 N3 C23 C22 -178.7(5) . .
N2 C19 C23 N3 0.0(9) . .
C18 C19 C23 N3 -178.2(6) . .
N2 C19 C23 C22 -179.6(6) . .
C18 C19 C23 C22 2.2(9) . .
C21 C22 C23 N3 178.1(6) . .
C24 C22 C23 N3 -1.5(10) . .
C21 C22 C23 C19 -2.3(10) . .
C24 C22 C23 C19 178.1(7) . .
C21 C22 C24 C25 -176.6(9) . .
C23 C22 C24 C25 3.0(13) . .
C22 C24 C25 C26 -3.6(15) . .
C23 N3 C26 C25 -1.3(11) . .
Cd2 N3 C26 C25 178.0(6) . .
C24 C25 C26 N3 2.8(14) . .
N4 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C32 179.2(6) . .
C29 C30 C31 C35 -179.6(5) . .
C32 C30 C31 C35 1.2(6) . .
C29 C30 C31 N4 0.0 . .
C32 C30 C31 N4 -179.2(6) . .
C35 C31 N4 C27 179.6(5) . .
C30 C31 N4 C27 0.0 . .
C35 C31 N4 Cd1 -2.0(4) . .
C30 C31 N4 Cd1 178.4(3) . .
C28 C27 N4 C31 0.0 . .
C28 C27 N4 Cd1 -178.3(3) . .
O4 Cd1 N4 C31 -15.8(4) 1_655 .
O8 Cd1 N4 C31 106.7(3) . .
O1 Cd1 N4 C31 -115.7(2) . .
N5 Cd1 N4 C31 2.3(2) . .
O7 Cd1 N4 C31 158.2(3) . .
O4 Cd1 N4 C27 162.5(3) 1_655 .
O8 Cd1 N4 C27 -75.0(3) . .
O1 Cd1 N4 C27 62.6(3) . .
N5 Cd1 N4 C27 -179.4(3) . .
O7 Cd1 N4 C27 -23.5(3) . .
C31 C30 C32 C33 -0.6(11) . .
C29 C30 C32 C33 -179.8(7) . .
C30 C32 C33 C34 -0.2(14) . .
C32 C33 C34 C36 -179.6(7) . .
C32 C33 C34 C35 0.4(12) . .
C35 C34 C36 C37 0.0 . .
C33 C34 C36 C37 -180.0(7) . .
C34 C36 C37 C38 0.0 . .
C36 C37 C38 N5 0.0 . .
C37 C38 N5 C35 0.0 . .
C37 C38 N5 Cd1 177.0(3) . .
O4 Cd1 N5 C35 168.0(3) 1_655 .
O8 Cd1 N5 C35 -95.8(3) . .
O1 Cd1 N5 C35 82.7(3) . .
N4 Cd1 N5 C35 -2.5(2) . .
O7 Cd1 N5 C35 -49.3(4) . .
O4 Cd1 N5 C38 -9.1(3) 1_655 .
O8 Cd1 N5 C38 87.1(3) . .
O1 Cd1 N5 C38 -94.4(3) . .
N4 Cd1 N5 C38 -179.6(3) . .
O7 Cd1 N5 C38 133.5(4) . .
C30 C31 C35 N5 179.2(3) . .
N4 C31 C35 N5 -0.4(5) . .
C30 C31 C35 C34 -1.0(5) . .
N4 C31 C35 C34 179.4(3) . .
C38 N5 C35 C31 179.8(5) . .
Cd1 N5 C35 C31 2.5(4) . .
C38 N5 C35 C34 0.0 . .
Cd1 N5 C35 C34 -177.3(3) . .
C36 C34 C35 C31 -179.8(5) . .
C33 C34 C35 C31 0.2(7) . .
C36 C34 C35 N5 0.0 . .
C33 C34 C35 N5 180.0(6) . .
Cd1 O7 C39 O8 -1.9(7) . .
Cd1 O7 C39 C40 -178.6(6) . .
Cd1 O8 C39 O7 2.2(8) . .
Cd1 O8 C39 C40 178.9(5) . .
O7 C39 C40 C41 150.2(13) . .
O8 C39 C40 C41 -26.6(14) . .
O7 C39 C40 C45 15.6(15) . .
O8 C39 C40 C45 -161.2(12) . .
O7 C39 C40 C45' -30.4(16) . .
O8 C39 C40 C45' 152.8(13) . .
O7 C39 C40 C41' -163.5(13) . .
O8 C39 C40 C41' 19.7(14) . .
C45 C40 C41 C42 -27(2) . .
C45' C40 C41 C42 10(3) . .
C41' C40 C41 C42 87(2) . .
C39 C40 C41 C42 -170.8(15) . .
C40 C41 C42 C43 -17(3) . .
C41 C42 C43 C44 53(2) . .
C41 C42 C43 C44' 18(3) . .
C41 C42 C43 C42' -73(2) . .
C41 C42 C43 C43 -170.7(16) . 2_766
C42 C43 C44 C45 -46(2) . .
C44' C43 C44 C45 75(2) . .
C42' C43 C44 C45 -5(3) . .
C43 C43 C44 C45 177.6(15) 2_766 .
C43 C44 C45 C40 5(3) . .
C41 C40 C45 C44 34(2) . .
C45' C40 C45 C44 -87(3) . .
C41' C40 C45 C44 -6(3) . .
C39 C40 C45 C44 175.2(16) . .
C42 C43 C44' C45' -13(3) . .
C44 C43 C44' C45' -83(3) . .
C42' C43 C44' C45' 35(3) . .
C43 C43 C44' C45' 175.6(19) 2_766 .
C42 C43 C42' C41' 74(2) . .
C44 C43 C42' C41' 6(3) . .
C44' C43 C42' C41' -34(2) . .
C43 C43 C42' C41' -176.6(17) 2_766 .
C43 C42' C41' C40 -7(3) . .
C41 C40 C41' C42' -72(2) . .
C45 C40 C41' C42' 7(3) . .
C45' C40 C41' C42' 46(3) . .
C39 C40 C41' C42' -174.3(17) . .
C41 C40 C45' C44' -5(3) . .
C45 C40 C45' C44' 67(2) . .
C41' C40 C45' C44' -45(3) . .
C39 C40 C45' C44' 175.6(17) . .
C43 C44' C45' C40 7(4) . .
O1 C1 O2A Cd2 5.9(10) . .
O2 C1 O2A Cd2 -103(3) . .
C2 C1 O2A Cd2 169.1(5) . .
O5 Cd2 O2A C1 -124.9(10) 2_775 .
N2 Cd2 O2A C1 115.3(10) . .
O1 Cd2 O2A C1 -3.6(7) . .
N3 Cd2 O2A C1 62.7(14) . .
O3 Cd2 O2A C1 -50.5(11) 1_655 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 276 20 ' '
