#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/73/2007350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2007350
loop_
_publ_author_name
'Mickler, Wulfhard'
'Reich, Annett'
'Sawusch, Stefan'
'Schilde, Uwe'
'Uhlemann, Erhard'
_publ_section_title
;Aquabis(3-methyl-4-octanoyl-1-phenyl-5-pyrazolonato-O,O')zinc(II)
 and
 Bis(ethanol-O)bis(3-methyl-1-phenyl-4-stearoyl-5-pyrazolonato-O,O')cadmium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              776
_journal_page_last               779
_journal_paper_doi               10.1107/S0108270197019215
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     '[Cd(C~28~H~43~N~2~O~2~)~2~(C~2~H~6~O)~2~]'
_chemical_formula_iupac          '[Cd(C~28~H~43~N~2~O~2~)~2~(C~2~H~6~O)~2~]'
_chemical_formula_moiety         'C60 H98 Cd N4 O6'
_chemical_formula_sum            'C60 H98 Cd N4 O6'
_chemical_formula_weight         1083.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.48(7)
_cell_angle_beta                 99.58(9)
_cell_angle_gamma                99.10(9)
_cell_formula_units_Z            1
_cell_length_a                   8.817(6)
_cell_length_b                   9.361(7)
_cell_length_c                   19.06(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     1490(2)
_computing_cell_refinement       'Stadi-4 Diffractometer Control Program'
_computing_data_collection
'Stadi-4 Diffractometer Control Program (Stoe, 1995a)'
_computing_data_reduction        'X-RED  (Stoe, 1995b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Stoe STADI4 diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7182
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             582
_exptl_crystal_size_max          1.61
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.490
_refine_diff_density_min         -1.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   0.983
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.990
_refine_ls_restrained_S_obs      0.982
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_obs          .0420
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0584P)²+0.5226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1020
_refine_ls_wR_factor_obs         .0961
_reflns_number_observed          3262
_reflns_number_total             3581
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1020.cif
_cod_data_source_block           cdpyr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.5226P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.5226P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1490.(2)
_cod_database_code               2007350
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cd .5000 .5000 .5000 .0353(2) Uani d S 1 . Cd
N1 .9174(3) .2967(3) .4991(2) .0300(6) Uani d . 1 . N
N2 1.0047(3) .2796(3) .4447(2) .0316(6) Uani d . 1 . N
O1 .5782(3) .4962(3) .39225(13) .0403(6) Uani d . 1 . O
O2 .6964(3) .3867(3) .52145(13) .0397(6) Uani d . 1 . O
O3 .3218(3) .2763(3) .44891(15) .0477(7) Uani d D 1 . O
H10 .238(6) .270(5) .448(2) .058(16) Uiso d . 1 . H
C1 .6903(4) .4545(3) .3677(2) .0316(8) Uani d . 1 . C
C2 .7981(3) .3845(3) .4084(2) .0280(8) Uani d . 1 . C
C3 .7913(3) .3613(3) .4790(2) .0287(8) Uani d . 1 . C
C4 .9347(3) .3309(3) .3910(2) .0310(8) Uani d . 1 . C
C5 1.0023(4) .3238(4) .3246(2) .0418(9) Uani d . 1 . C
H5A 1.0946(4) .2815(4) .3306(2) .050 Uiso calc R 1 . H
H5B 1.0295(4) .4222(4) .3170(2) .050 Uiso calc R 1 . H
H5C .9265(4) .2630(4) .2830(2) .050 Uiso calc R 1 . H
C6 .9595(3) .2432(3) .5631(2) .0291(7) Uani d . 1 . C
C7 1.0796(4) .1652(4) .5683(2) .0406(9) Uani d . 1 . C
H7A 1.1328(4) .1481(4) .5302(2) .049 Uiso calc R 1 . H
C8 1.1207(5) .1126(4) .6297(2) .0527(10) Uani d . 1 . C
H8A 1.2020(5) .0603(4) .6324(2) .063 Uiso calc R 1 . H
C9 1.0451(4) .1354(4) .6869(2) .0505(10) Uani d . 1 . C
H9A 1.0743(4) .0994(4) .7282(2) .061 Uiso calc R 1 . H
C10 .9251(4) .2125(4) .6819(2) .0472(9) Uani d . 1 . C
H10A .8726(4) .2290(4) .7203(2) .057 Uiso calc R 1 . H
C11 .8808(4) .2666(4) .6201(2) .0385(8) Uani d . 1 . C
H11A .7988(4) .3181(4) .6173(2) .046 Uiso calc R 1 . H
C12 .7116(3) .4806(4) .2942(2) .0316(8) Uani d . 1 . C
H12A .7211(3) .3878(4) .2635(2) .038 Uiso calc R 1 . H
H12B .8090(3) .5512(4) .3007(2) .038 Uiso calc R 1 . H
C13 .5779(3) .5393(4) .2549(2) .0336(8) Uani d . 1 . C
H13A .6129(3) .5811(4) .2163(2) .040 Uiso calc R 1 . H
H13B .5524(3) .6186(4) .2893(2) .040 Uiso calc R 1 . H
C14 .4298(4) .4192(4) .2217(2) .0367(8) Uani d . 1 . C
H14A .4534(4) .3446(4) .1841(2) .044 Uiso calc R 1 . H
H14B .4011(4) .3709(4) .2595(2) .044 Uiso calc R 1 . H
C15 .2907(4) .4779(4) .1886(2) .0377(8) Uani d . 1 . C
H15A .3205(4) .5295(4) .1520(2) .045 Uiso calc R 1 . H
H15B .2644(4) .5497(4) .2266(2) .045 Uiso calc R 1 . H
C16 .1455(4) .3571(4) .1531(2) .0357(8) Uani d . 1 . C
H16A .1701(4) .2890(4) .1130(2) .043 Uiso calc R 1 . H
H16B .1203(4) .3012(4) .1888(2) .043 Uiso calc R 1 . H
C17 .0020(4) .4150(4) .1241(2) .0393(8) Uani d . 1 . C
H17A .0258(4) .4677(4) .0871(2) .047 Uiso calc R 1 . H
H17B -.0205(4) .4857(4) .1637(2) .047 Uiso calc R 1 . H
C18 -.1441(4) .2936(4) .0911(2) .0388(8) Uani d . 1 . C
H18A -.1203(4) .2212(4) .0526(2) .047 Uiso calc R 1 . H
H18B -.1696(4) .2430(4) .1287(2) .047 Uiso calc R 1 . H
C19 -.2871(4) .3498(4) .0597(2) .0405(9) Uani d . 1 . C
H19A -.2623(4) .3993(4) .0217(2) .049 Uiso calc R 1 . H
H19B -.3105(4) .4230(4) .0981(2) .049 Uiso calc R 1 . H
C20 -.4326(4) .2279(4) .0278(2) .0387(8) Uani d . 1 . C
H20A -.4088(4) .1541(4) -.0101(2) .046 Uiso calc R 1 . H
H20B -.4581(4) .1792(4) .0660(2) .046 Uiso calc R 1 . H
C21 -.5757(4) .2833(4) -.0045(2) .0391(8) Uani d . 1 . C
H21A -.5502(4) .3324(4) -.0425(2) .047 Uiso calc R 1 . H
H21B -.6002(4) .3566(4) .0335(2) .047 Uiso calc R 1 . H
C22 -.7206(4) .1603(4) -.0367(2) .0380(8) Uani d . 1 . C
H22A -.6964(4) .0874(4) -.0749(2) .046 Uiso calc R 1 . H
H22B -.7455(4) .1106(4) .0012(2) .046 Uiso calc R 1 . H
C23 -.8643(4) .2159(4) -.0685(2) .0392(8) Uani d . 1 . C
H23A -.8883(4) .2889(4) -.0303(2) .047 Uiso calc R 1 . H
H23B -.8391(4) .2656(4) -.1064(2) .047 Uiso calc R 1 . H
C24 -1.0091(4) .0941(4) -.1007(2) .0393(8) Uani d . 1 . C
H24A -1.0303(4) .0401(4) -.0638(2) .047 Uiso calc R 1 . H
H24B -.9875(4) .0247(4) -.1412(2) .047 Uiso calc R 1 . H
C25 -1.1548(4) .1516(4) -.1279(2) .0381(8) Uani d . 1 . C
H25A -1.1315(4) .2100(4) -.1629(2) .046 Uiso calc R 1 . H
H25B -1.1790(4) .2173(4) -.0869(2) .046 Uiso calc R 1 . H
C26 -1.2994(4) .0302(4) -.1639(2) .0422(9) Uani d . 1 . C
H26A -1.2754(4) -.0359(4) -.2048(2) .051 Uiso calc R 1 . H
H26B -1.3237(4) -.0278(4) -.1288(2) .051 Uiso calc R 1 . H
C27 -1.4434(4) .0900(4) -.1911(2) .0457(9) Uani d . 1 . C
H27A -1.4641(4) .1605(4) -.1509(2) .055 Uiso calc R 1 . H
H27B -1.4214(4) .1429(4) -.2284(2) .055 Uiso calc R 1 . H
C28 -1.5897(4) -.0319(5) -.2230(2) .0567(11) Uani d . 1 . C
H28A -1.6767(4) .0119(5) -.2391(2) .068 Uiso calc R 1 . H
H28B -1.6133(4) -.0836(5) -.1862(2) .068 Uiso calc R 1 . H
H28C -1.5711(4) -.1007(5) -.2638(2) .068 Uiso calc R 1 . H
C29A .3445(8) .1243(7) .4454(4) .040(2) Uiso d PD .50 . C
H29A .2433(8) .0575(7) .4347(4) .044(9) Uiso calc PR .50 . H
H29B .4018(8) .1175(7) .4923(4) .044(9) Uiso calc PR .50 . H
C29B .3427(11) .1558(10) .3957(6) .065(2) Uiso d PD .50 . C
H29C .3903(11) .1946(10) .3593(6) .044(9) Uiso calc PR .50 . H
H29D .2407(11) .0953(10) .3713(6) .044(9) Uiso calc PR .50 . H
C30A .4348(9) .0785(9) .3866(5) .051(2) Uiso d PD .50 . C
H30A .463(5) -.016(3) .3896(17) .059(8) Uiso calc PR .50 . H
H30B .528(3) .152(3) .3935(17) .059(8) Uiso calc PR .50 . H
H30C .371(2) .070(5) .3394(6) .059(8) Uiso calc PR .50 . H
C30B .4400(12) .0624(11) .4262(7) .075(3) Uiso d PD .50 . C
H30D .5466(16) .116(2) .442(3) .059(8) Uiso calc PR .50 . H
H30E .435(5) -.026(3) .3896(10) .059(8) Uiso calc PR .50 . H
H30F .403(4) .036(5) .4673(17) .059(8) Uiso calc PR .50 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cd O2 2_666 . 180.0 ?
O2 Cd O1 2_666 2_666 82.70(10) yes
O2 Cd O1 . 2_666 97.30(10) yes
O2 Cd O1 2_666 . 97.30(10) ?
O2 Cd O1 . . 82.70(10) ?
O1 Cd O1 2_666 . 180.0 ?
O2 Cd O3 2_666 . 87.35(12) yes
O2 Cd O3 . . 92.65(12) yes
O1 Cd O3 2_666 . 89.15(13) yes
O1 Cd O3 . . 90.85(13) yes
O2 Cd O3 2_666 2_666 92.65(12) ?
O2 Cd O3 . 2_666 87.35(12) ?
O1 Cd O3 2_666 2_666 90.85(13) ?
O1 Cd O3 . 2_666 89.15(13) ?
O3 Cd O3 . 2_666 180.0 ?
C3 N1 N2 . . 110.9(3) yes
C3 N1 C6 . . 129.2(3) ?
N2 N1 C6 . . 119.8(2) ?
C4 N2 N1 . . 106.7(3) yes
C1 O1 Cd . . 133.2(2) yes
C3 O2 Cd . . 125.0(2) yes
C29B O3 C29A . . 42.5(4) ?
C29B O3 Cd . . 126.5(4) ?
C29A O3 Cd . . 129.3(3) ?
C29B O3 H10 . . 108.(4) ?
C29A O3 H10 . . 103.(3) ?
Cd O3 H10 . . 122.(4) ?
O1 C1 C2 . . 121.4(3) yes
O1 C1 C12 . . 118.0(3) ?
C2 C1 C12 . . 120.6(3) ?
C3 C2 C4 . . 104.9(3) yes
C3 C2 C1 . . 124.6(3) yes
C4 C2 C1 . . 130.4(3) ?
O2 C3 N1 . . 120.8(3) ?
O2 C3 C2 . . 132.9(3) yes
N1 C3 C2 . . 106.3(3) yes
N2 C4 C2 . . 111.2(3) yes
N2 C4 C5 . . 118.2(3) ?
C2 C4 C5 . . 130.6(3) ?
C4 C5 H5A . . 109.5(2) ?
C4 C5 H5B . . 109.5(2) ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5(2) ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 119.1(3) ?
C7 C6 N1 . . 119.8(3) ?
C11 C6 N1 . . 121.1(3) ?
C8 C7 C6 . . 120.2(3) ?
C8 C7 H7A . . 119.9(2) ?
C6 C7 H7A . . 119.9(2) ?
C9 C8 C7 . . 121.6(3) ?
C9 C8 H8A . . 119.2(2) ?
C7 C8 H8A . . 119.2(2) ?
C10 C9 C8 . . 118.5(4) ?
C10 C9 H9A . . 120.8(2) ?
C8 C9 H9A . . 120.8(2) ?
C9 C10 C11 . . 121.0(4) ?
C9 C10 H10A . . 119.5(2) ?
C11 C10 H10A . . 119.5(2) ?
C6 C11 C10 . . 119.6(3) ?
C6 C11 H11A . . 120.2(2) ?
C10 C11 H11A . . 120.2(2) ?
C1 C12 C13 . . 113.8(3) ?
C1 C12 H12A . . 108.8(2) ?
C13 C12 H12A . . 108.8(2) ?
C1 C12 H12B . . 108.8(2) ?
C13 C12 H12B . . 108.8(2) ?
H12A C12 H12B . . 107.7 ?
C12 C13 C14 . . 113.1(3) ?
C12 C13 H13A . . 109.0(2) ?
C14 C13 H13A . . 109.0(2) ?
C12 C13 H13B . . 109.0(2) ?
C14 C13 H13B . . 109.0(2) ?
H13A C13 H13B . . 107.8 ?
C15 C14 C13 . . 113.9(3) ?
C15 C14 H14A . . 108.8(2) ?
C13 C14 H14A . . 108.8(2) ?
C15 C14 H14B . . 108.8(2) ?
C13 C14 H14B . . 108.8(2) ?
H14A C14 H14B . . 107.7 ?
C14 C15 C16 . . 113.6(3) ?
C14 C15 H15A . . 108.8(2) ?
C16 C15 H15A . . 108.8(2) ?
C14 C15 H15B . . 108.8(2) ?
C16 C15 H15B . . 108.8(2) ?
H15A C15 H15B . . 107.7 ?
C17 C16 C15 . . 114.3(3) ?
C17 C16 H16A . . 108.7(2) ?
C15 C16 H16A . . 108.7(2) ?
C17 C16 H16B . . 108.7(2) ?
C15 C16 H16B . . 108.7(2) ?
H16A C16 H16B . . 107.6 ?
C16 C17 C18 . . 113.8(3) ?
C16 C17 H17A . . 108.8(2) ?
C18 C17 H17A . . 108.8(2) ?
C16 C17 H17B . . 108.8(2) ?
C18 C17 H17B . . 108.8(2) ?
H17A C17 H17B . . 107.7 ?
C19 C18 C17 . . 114.3(3) ?
C19 C18 H18A . . 108.7(2) ?
C17 C18 H18A . . 108.7(2) ?
C19 C18 H18B . . 108.7(2) ?
C17 C18 H18B . . 108.7(2) ?
H18A C18 H18B . . 107.6 ?
C18 C19 C20 . . 113.7(3) ?
C18 C19 H19A . . 108.8(2) ?
C20 C19 H19A . . 108.8(2) ?
C18 C19 H19B . . 108.8(2) ?
C20 C19 H19B . . 108.8(2) ?
H19A C19 H19B . . 107.7 ?
C21 C20 C19 . . 114.0(3) ?
C21 C20 H20A . . 108.8(2) ?
C19 C20 H20A . . 108.8(2) ?
C21 C20 H20B . . 108.8(2) ?
C19 C20 H20B . . 108.8(2) ?
H20A C20 H20B . . 107.7 ?
C20 C21 C22 . . 113.6(3) ?
C20 C21 H21A . . 108.8(2) ?
C22 C21 H21A . . 108.8(2) ?
C20 C21 H21B . . 108.8(2) ?
C22 C21 H21B . . 108.8(2) ?
H21A C21 H21B . . 107.7 ?
C23 C22 C21 . . 113.6(3) ?
C23 C22 H22A . . 108.8(2) ?
C21 C22 H22A . . 108.8(2) ?
C23 C22 H22B . . 108.8(2) ?
C21 C22 H22B . . 108.8(2) ?
H22A C22 H22B . . 107.7 ?
C24 C23 C22 . . 114.0(3) ?
C24 C23 H23A . . 108.8(2) ?
C22 C23 H23A . . 108.8(2) ?
C24 C23 H23B . . 108.8(2) ?
C22 C23 H23B . . 108.8(2) ?
H23A C23 H23B . . 107.7 ?
C23 C24 C25 . . 113.7(3) ?
C23 C24 H24A . . 108.8(2) ?
C25 C24 H24A . . 108.8(2) ?
C23 C24 H24B . . 108.8(2) ?
C25 C24 H24B . . 108.8(2) ?
H24A C24 H24B . . 107.7 ?
C24 C25 C26 . . 114.4(3) ?
C24 C25 H25A . . 108.7(2) ?
C26 C25 H25A . . 108.7(2) ?
C24 C25 H25B . . 108.7(2) ?
C26 C25 H25B . . 108.7(2) ?
H25A C25 H25B . . 107.6 ?
C27 C26 C25 . . 113.5(3) ?
C27 C26 H26A . . 108.9(2) ?
C25 C26 H26A . . 108.9(2) ?
C27 C26 H26B . . 108.9(2) ?
C25 C26 H26B . . 108.9(2) ?
H26A C26 H26B . . 107.7 ?
C28 C27 C26 . . 113.0(3) ?
C28 C27 H27A . . 109.0(2) ?
C26 C27 H27A . . 109.0(2) ?
C28 C27 H27B . . 109.0(2) ?
C26 C27 H27B . . 109.0(2) ?
H27A C27 H27B . . 107.8 ?
C27 C28 H28A . . 109.5(2) ?
C27 C28 H28B . . 109.5(2) ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5(2) ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O3 C29A C30A . . 110.2(6) ?
O3 C29A H29A . . 109.6(3) ?
C30A C29A H29A . . 109.6(4) ?
O3 C29A H29B . . 109.6(3) ?
C30A C29A H29B . . 109.6(5) ?
H29A C29A H29B . . 108.1 ?
O3 C29B C30B . . 113.4(8) ?
O3 C29B H29C . . 108.9(4) ?
C30B C29B H29C . . 108.9(7) ?
O3 C29B H29D . . 108.9(4) ?
C30B C29B H29D . . 108.9(6) ?
H29C C29B H29D . . 107.7 ?
C29A C30A H30A . . 109.5(5) ?
C29A C30A H30B . . 109.5(4) ?
H30A C30A H30B . . 109.5 ?
C29A C30A H30C . . 109.5(5) ?
H30A C30A H30C . . 109.5 ?
H30B C30A H30C . . 109.5 ?
C29B C30B H30D . . 109.5(6) ?
C29B C30B H30E . . 109.5(6) ?
H30D C30B H30E . . 109.5 ?
C29B C30B H30F . . 109.5(7) ?
H30D C30B H30F . . 109.5 ?
H30E C30B H30F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd O2 2_666 2.193(3) ?
Cd O2 . 2.193(3) yes
Cd O1 2_666 2.268(3) ?
Cd O1 . 2.268(3) yes
Cd O3 . 2.332(4) yes
Cd O3 2_666 2.332(4) ?
N1 C3 . 1.382(4) yes
N1 N2 . 1.390(4) yes
N1 C6 . 1.423(4) yes
N2 C4 . 1.319(4) yes
O1 C1 . 1.246(4) yes
O2 C3 . 1.274(4) yes
O3 C29B . 1.417(9) ?
O3 C29A . 1.459(7) ?
O3 H10 . .73(5) ?
C1 C2 . 1.445(4) yes
C1 C12 . 1.505(5) ?
C2 C3 . 1.414(5) yes
C2 C4 . 1.438(5) yes
C4 C5 . 1.480(5) ?
C5 H5A . .96 ?
C5 H5B . .96 ?
C5 H5C . .96 ?
C6 C7 . 1.380(5) ?
C6 C11 . 1.385(5) ?
C7 C8 . 1.373(5) ?
C7 H7A . .93 ?
C8 C9 . 1.369(6) ?
C8 H8A . .93 ?
C9 C10 . 1.373(5) ?
C9 H9A . .93 ?
C10 C11 . 1.393(5) ?
C10 H10A . .93 ?
C11 H11A . .93 ?
C12 C13 . 1.525(4) ?
C12 H12A . .97 ?
C12 H12B . .97 ?
C13 C14 . 1.532(5) ?
C13 H13A . .97 ?
C13 H13B . .97 ?
C14 C15 . 1.517(4) ?
C14 H14A . .97 ?
C14 H14B . .97 ?
C15 C16 . 1.525(5) ?
C15 H15A . .97 ?
C15 H15B . .97 ?
C16 C17 . 1.518(4) ?
C16 H16A . .97 ?
C16 H16B . .97 ?
C17 C18 . 1.526(5) ?
C17 H17A . .97 ?
C17 H17B . .97 ?
C18 C19 . 1.520(4) ?
C18 H18A . .97 ?
C18 H18B . .97 ?
C19 C20 . 1.523(5) ?
C19 H19A . .97 ?
C19 H19B . .97 ?
C20 C21 . 1.521(4) ?
C20 H20A . .97 ?
C20 H20B . .97 ?
C21 C22 . 1.526(5) ?
C21 H21A . .97 ?
C21 H21B . .97 ?
C22 C23 . 1.524(4) ?
C22 H22A . .97 ?
C22 H22B . .97 ?
C23 C24 . 1.519(5) ?
C23 H23A . .97 ?
C23 H23B . .97 ?
C24 C25 . 1.522(4) ?
C24 H24A . .97 ?
C24 H24B . .97 ?
C25 C26 . 1.526(5) ?
C25 H25A . .97 ?
C25 H25B . .97 ?
C26 C27 . 1.522(5) ?
C26 H26A . .97 ?
C26 H26B . .97 ?
C27 C28 . 1.528(5) ?
C27 H27A . .97 ?
C27 H27B . .97 ?
C28 H28A . .96 ?
C28 H28B . .96 ?
C28 H28C . .96 ?
C29A C30A . 1.512(11) ?
C29A H29A . .97 ?
C29A H29B . .97 ?
C29B C30B . 1.453(13) ?
C29B H29C . .97 ?
C29B H29D . .97 ?
C30A H30A . .96 ?
C30A H30B . .96 ?
C30A H30C . .96 ?
C30B H30D . .96 ?
C30B H30E . .96 ?
C30B H30F . .96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H10 N2 1_455 0.73(5) 2.07(5) 2.789(5) 173(5) yes
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_site_symmetry_1
_geom_torsion
C3 N1 N2 C4 . -0.5(3)
C6 N1 N2 C4 . 176.5(3)
O2 Cd O1 C1 2_666 175.7(3)
O2 Cd O1 C1 . -4.3(3)
O1 Cd O1 C1 2_666 15.E1(10)
O3 Cd O1 C1 . -96.8(3)
O3 Cd O1 C1 2_666 83.2(3)
O2 Cd O2 C3 2_666 -2.E1(8)
O1 Cd O2 C3 2_666 -176.0(2)
O1 Cd O2 C3 . 4.0(2)
O3 Cd O2 C3 . 94.5(3)
O3 Cd O2 C3 2_666 -85.5(3)
O2 Cd O3 C29B 2_666 132.5(5)
O2 Cd O3 C29B . -47.5(5)
O1 Cd O3 C29B 2_666 -144.8(5)
O1 Cd O3 C29B . 35.2(5)
O3 Cd O3 C29B 2_666 -3.E1(10)
O2 Cd O3 C29A 2_666 -172.9(5)
O2 Cd O3 C29A . 7.1(5)
O1 Cd O3 C29A 2_666 -90.2(5)
O1 Cd O3 C29A . 89.8(5)
O3 Cd O3 C29A 2_666 3.E1(10)
Cd O1 C1 C2 . 4.0(4)
Cd O1 C1 C12 . -175.3(2)
O1 C1 C2 C3 . -2.1(5)
C12 C1 C2 C3 . 177.2(3)
O1 C1 C2 C4 . -178.9(3)
C12 C1 C2 C4 . 0.4(5)
Cd O2 C3 N1 . 176.2(2)
Cd O2 C3 C2 . -4.6(5)
N2 N1 C3 O2 . -180.0(3)
C6 N1 C3 O2 . 3.3(5)
N2 N1 C3 C2 . 0.7(3)
C6 N1 C3 C2 . -176.1(3)
C4 C2 C3 O2 . -179.8(3)
C1 C2 C3 O2 . 2.8(5)
C4 C2 C3 N1 . -0.5(3)
C1 C2 C3 N1 . -177.9(3)
N1 N2 C4 C2 . 0.2(3)
N1 N2 C4 C5 . -178.9(3)
C3 C2 C4 N2 . 0.2(3)
C1 C2 C4 N2 . 177.4(3)
C3 C2 C4 C5 . 179.2(3)
C1 C2 C4 C5 . -3.6(5)
C3 N1 C6 C7 . 171.8(3)
N2 N1 C6 C7 . -4.7(4)
C3 N1 C6 C11 . -7.5(5)
N2 N1 C6 C11 . 176.0(3)
C11 C6 C7 C8 . -0.5(5)
N1 C6 C7 C8 . -179.8(3)
C6 C7 C8 C9 . 0.1(6)
C7 C8 C9 C10 . 0.2(6)
C8 C9 C10 C11 . 0.0(6)
C7 C6 C11 C10 . 0.7(5)
N1 C6 C11 C10 . 180.0(3)
C9 C10 C11 C6 . -0.5(5)
O1 C1 C12 C13 . -7.1(4)
C2 C1 C12 C13 . 173.5(3)
C1 C12 C13 C14 . -75.6(4)
C12 C13 C14 C15 . 174.6(3)
C13 C14 C15 C16 . 177.8(3)
C14 C15 C16 C17 . 176.2(3)
C15 C16 C17 C18 . -178.0(3)
C16 C17 C18 C19 . -178.1(3)
C17 C18 C19 C20 . -179.3(3)
C18 C19 C20 C21 . -179.3(3)
C19 C20 C21 C22 . 179.7(3)
C20 C21 C22 C23 . 179.5(3)
C21 C22 C23 C24 . -180.0(3)
C22 C23 C24 C25 . 176.2(3)
C23 C24 C25 C26 . 177.1(3)
C24 C25 C26 C27 . -179.6(3)
C25 C26 C27 C28 . -176.7(3)
C29B O3 C29A C30A . 27.5(7)
Cd O3 C29A C30A . -76.7(7)
C29A O3 C29B C30B . -31.4(7)
Cd O3 C29B C30B . 79.6(9)
