#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207937.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_7207937
loop_
_publ_author_name
'Chen, Cheng-Xia'
'Liu, Qi-Kui'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
_publ_section_title
;
 Encapsulation of Ln3+ hydrate species for tunable luminescent materials
 based on a porous Cd(ii)-MOF
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              9027
_journal_paper_doi               10.1039/c2jm30419h
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C30 H35 Cd N5 O9'
_chemical_formula_weight         722.03
_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
_cell_angle_alpha                101.7900(10)
_cell_angle_beta                 92.7840(10)
_cell_angle_gamma                112.5160(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8193(13)
_cell_length_b                   11.9602(13)
_cell_length_c                   12.5652(14)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.251
_cell_measurement_theta_min      2.532
_cell_volume                     1590.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8450
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.9157
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+1.4089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5509
_reflns_number_total             5858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30419h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207937
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_assembly
_atom_site_disorder_group
C1 C 0.0544(3) 0.1380(3) 0.2377(2) 0.0296(6) Uani 1 1 d . . .
C2 C 0.1173(3) 0.2781(3) 0.2735(2) 0.0274(6) Uani 1 1 d . . .
C3 C 0.0908(3) 0.3508(3) 0.2105(2) 0.0311(6) Uani 1 1 d . . .
H3 H 0.0317 0.3119 0.1461 0.037 Uiso 1 1 calc R . .
C4 C 0.1507(3) 0.4794(3) 0.2418(2) 0.0355(7) Uani 1 1 d . . .
H4 H 0.1331 0.5287 0.1983 0.043 Uiso 1 1 calc R . .
C5 C 0.2362(3) 0.5367(3) 0.3365(2) 0.0329(6) Uani 1 1 d . . .
H5 H 0.2781 0.6250 0.3570 0.039 Uiso 1 1 calc R . .
C6 C 0.2608(3) 0.4649(3) 0.4014(2) 0.0285(6) Uani 1 1 d . . .
C7 C 0.2016(3) 0.3354(3) 0.3690(2) 0.0279(6) Uani 1 1 d . . .
H7 H 0.2189 0.2861 0.4124 0.034 Uiso 1 1 calc R . .
C8 C 0.3499(3) 0.5259(3) 0.5035(2) 0.0293(6) Uani 1 1 d . . .
C9 C 0.4543(3) 0.5502(3) 0.6528(2) 0.0300(6) Uani 1 1 d . . .
C10 C 0.5080(3) 0.5304(3) 0.7516(2) 0.0308(6) Uani 1 1 d . . .
C11 C 0.4703(3) 0.4104(3) 0.7656(3) 0.0389(7) Uani 1 1 d . . .
H11 H 0.4091 0.3431 0.7126 0.047 Uiso 1 1 calc R . .
C12 C 0.5211(3) 0.3871(3) 0.8564(3) 0.0433(8) Uani 1 1 d . . .
H12 H 0.4938 0.3044 0.8658 0.052 Uiso 1 1 calc R . .
C13 C 0.6111(3) 0.4842(3) 0.9328(3) 0.0385(7) Uani 1 1 d . . .
H13 H 0.6470 0.4682 0.9942 0.046 Uiso 1 1 calc R . .
C14 C 0.6495(3) 0.6056(3) 0.9202(2) 0.0309(6) Uani 1 1 d . . .
C15 C 0.5974(3) 0.6288(3) 0.8302(2) 0.0296(6) Uani 1 1 d . . .
H15 H 0.6227 0.7118 0.8222 0.036 Uiso 1 1 calc R . .
C16 C 0.7464(3) 0.7107(3) 1.0043(2) 0.0338(7) Uani 1 1 d . . .
C17 C -0.2950(3) -0.0373(4) 0.2462(3) 0.0457(8) Uani 1 1 d . . .
H17 H -0.2807 -0.0104 0.1801 0.055 Uiso 1 1 calc R . .
C18 C -0.3924(4) -0.0269(4) 0.2972(3) 0.0489(9) Uani 1 1 d . . .
H18 H -0.4436 0.0064 0.2660 0.059 Uiso 1 1 calc R . .
C19 C -0.4157(3) -0.0648(3) 0.3935(3) 0.0404(7) Uani 1 1 d . . .
C20 C -0.3338(3) -0.1078(3) 0.4365(3) 0.0410(7) Uani 1 1 d . . .
H20 H -0.3435 -0.1317 0.5043 0.049 Uiso 1 1 calc R . .
C21 C -0.2388(3) -0.1155(3) 0.3807(3) 0.0375(7) Uani 1 1 d . . .
H21 H -0.1840 -0.1452 0.4116 0.045 Uiso 1 1 calc R . .
C22 C -0.5223(3) -0.0581(3) 0.4520(3) 0.0449(8) Uani 1 1 d . . .
H22A H -0.5605 -0.1338 0.4799 0.054 Uiso 1 1 calc R . .
H22B H -0.5858 -0.0551 0.3997 0.054 Uiso 1 1 calc R . .
C23 C 0.0652(4) -0.1692(3) 0.3793(3) 0.0473(9) Uani 1 1 d . . .
H23 H 0.1177 -0.0835 0.3904 0.057 Uiso 1 1 calc R . .
C24 C 0.0860(3) -0.2340(3) 0.4520(3) 0.0473(9) Uani 1 1 d . . .
H24 H 0.1517 -0.1922 0.5113 0.057 Uiso 1 1 calc R . .
C25 C 0.0125(3) -0.3585(3) 0.4391(2) 0.0294(6) Uani 1 1 d . . .
C26 C -0.0819(3) -0.4112(3) 0.3524(3) 0.0427(8) Uani 1 1 d . . .
H26 H -0.1364 -0.4965 0.3399 0.051 Uiso 1 1 calc R . .
C27 C -0.0976(3) -0.3406(3) 0.2838(3) 0.0430(8) Uani 1 1 d . . .
H27 H -0.1643 -0.3796 0.2252 0.052 Uiso 1 1 calc R . .
C28 C 0.0354(3) -0.4294(3) 0.5180(2) 0.0311(6) Uani 1 1 d . . .
H28A H 0.0129 -0.3990 0.5898 0.037 Uiso 1 1 calc R . .
H28B H 0.1250 -0.4102 0.5290 0.037 Uiso 1 1 calc R . .
C29 C 0.7043(7) 0.2566(6) 0.1635(6) 0.123(3) Uani 1 1 d D . .
H29A H 0.6646 0.2644 0.2297 0.185 Uiso 1 1 calc R . .
H29B H 0.7122 0.3257 0.1297 0.185 Uiso 1 1 calc R . .
H29C H 0.7866 0.2589 0.1832 0.185 Uiso 1 1 calc R . .
Cd1 Cd -0.073510(17) -0.114950(18) 0.174575(15) 0.02650(9) Uani 1 1 d . . .
N1 N 0.4166(2) 0.6474(2) 0.5320(2) 0.0343(6) Uani 1 1 d . . .
N2 N 0.4834(2) 0.6613(2) 0.6284(2) 0.0334(5) Uani 1 1 d . . .
H2A H 0.5416 0.7341 0.6618 0.040 Uiso 1 1 d R . .
N3 N 0.3700(2) 0.4618(2) 0.5752(2) 0.0305(5) Uani 1 1 d . . .
N4 N -0.2196(2) -0.0836(2) 0.2852(2) 0.0332(5) Uani 1 1 d . . .
N5 N -0.0252(2) -0.2213(2) 0.2945(2) 0.0309(5) Uani 1 1 d . . .
O1 O -0.03229(19) 0.08899(19) 0.15881(16) 0.0342(5) Uani 1 1 d . . .
O2 O 0.0901(2) 0.07393(19) 0.28803(18) 0.0349(5) Uani 1 1 d . . .
O3 O 0.7606(2) 0.8203(2) 1.01073(19) 0.0435(6) Uani 1 1 d . . .
O4 O 0.8121(2) 0.6838(2) 1.06847(19) 0.0477(6) Uani 1 1 d . . .
O5 O 0.0723(2) -0.1083(3) 0.05552(19) 0.0489(6) Uani 1 1 d . . .
H5A H 0.0579 -0.0966 -0.0069 0.073 Uiso 1 1 d R . .
H5B H 0.1064 -0.1576 0.0646 0.073 Uiso 1 1 d R . .
O6 O 0.6317(5) 0.1426(5) 0.0885(5) 0.1291(18) Uani 1 1 d D . .
H6 H 0.5931 0.1559 0.0379 0.194 Uiso 1 1 calc R . .
O9 O 0.6655(2) 0.9005(2) 0.7195(2) 0.0467(6) Uani 1 1 d . . .
H9A H 0.7379 0.9047 0.7114 0.070 Uiso 1 1 d R . .
H9B H 0.6616 0.9399 0.7826 0.070 Uiso 1 1 d R . .
O10 O 0.6286(4) 0.9396(4) 0.9411(3) 0.0949(13) Uani 1 1 d . . .
H10A H 0.7021 0.9863 0.9326 0.142 Uiso 1 1 d R . .
H10B H 0.6194 0.9336 1.0069 0.142 Uiso 1 1 d R . .
C30 C 0.2649(8) 0.7749(7) 0.1616(7) 0.059(2) Uani 0.50 1 d PD A 1
H30A H 0.3289 0.8505 0.1492 0.088 Uiso 0.50 1 calc PR A 1
H30B H 0.3007 0.7144 0.1676 0.088 Uiso 0.50 1 calc PR A 1
H30C H 0.2326 0.7959 0.2298 0.088 Uiso 0.50 1 calc PR A 1
O7 O 0.1706(7) 0.7240(6) 0.0754(5) 0.0757(19) Uani 0.50 1 d PD A 1
H7A H 0.1997 0.7363 0.0171 0.114 Uiso 0.50 1 calc PR A 1
O8 O 0.0725(9) 0.4869(9) -0.0327(6) 0.097(3) Uani 0.50 1 d PDU . 2
H8A H 0.1400 0.4819 -0.0271 0.146 Uiso 0.50 1 d PR . 2
C31 C 0.053(2) 0.5958(16) 0.0234(19) 0.194(7) Uani 0.50 1 d PDU . 2
H31A H -0.0207 0.5726 0.0605 0.291 Uiso 0.50 1 d PR . 2
H31C H 0.0450 0.6302 -0.0402 0.291 Uiso 0.50 1 d PR . 2
H31B H 0.1316 0.6442 0.0724 0.291 Uiso 0.50 1 d PR . 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'
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
O1 C1 O2 122.3(3) . .
O1 C1 C2 118.9(3) . .
O2 C1 C2 118.9(3) . .
C7 C2 C3 119.7(3) . .
C7 C2 C1 120.3(3) . .
C3 C2 C1 119.9(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.2(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 119.5(3) . .
C7 C6 C8 120.3(3) . .
C5 C6 C8 120.2(3) . .
C2 C7 C6 120.4(3) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
N1 C8 N3 114.8(3) . .
N1 C8 C6 122.3(3) . .
N3 C8 C6 123.0(3) . .
N3 C9 N2 109.9(3) . .
N3 C9 C10 125.1(3) . .
N2 C9 C10 125.0(3) . .
C11 C10 C15 119.3(3) . .
C11 C10 C9 118.8(3) . .
C15 C10 C9 121.9(3) . .
C10 C11 C12 120.7(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.9(3) . .
C15 C14 C16 120.3(3) . .
C13 C14 C16 119.8(3) . .
C14 C15 C10 120.1(3) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
O3 C16 O4 121.4(3) . .
O3 C16 C14 120.9(3) . .
O4 C16 C14 117.7(3) . .
N4 C17 C18 123.2(3) . .
N4 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C17 C18 C19 120.0(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 116.7(3) . .
C18 C19 C22 122.5(3) . .
C20 C19 C22 120.8(3) . .
C21 C20 C19 119.8(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
N4 C21 C20 123.3(3) . .
N4 C21 H21 118.3 . .
C20 C21 H21 118.3 . .
C19 C22 C22 110.6(4) . 2_456
C19 C22 H22A 109.5 . .
C22 C22 H22A 109.5 2_456 .
C19 C22 H22B 109.5 . .
C22 C22 H22B 109.5 2_456 .
H22A C22 H22B 108.1 . .
N5 C23 C24 123.1(3) . .
N5 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C25 C24 C23 120.6(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C26 C25 C24 116.0(3) . .
C26 C25 C28 123.3(3) . .
C24 C25 C28 120.7(3) . .
C25 C26 C27 120.2(3) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
N5 C27 C26 123.9(3) . .
N5 C27 H27 118.0 . .
C26 C27 H27 118.0 . .
C25 C28 C28 115.0(3) . 2_546
C25 C28 H28A 108.5 . .
C28 C28 H28A 108.5 2_546 .
C25 C28 H28B 108.5 . .
C28 C28 H28B 108.5 2_546 .
H28A C28 H28B 107.5 . .
O6 C29 H29A 109.5 . .
O6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O5 Cd1 O4 85.75(10) . 1_444
O5 Cd1 N5 101.09(9) . .
O4 Cd1 N5 82.83(9) 1_444 .
O5 Cd1 O1 84.69(9) . .
O4 Cd1 O1 136.49(8) 1_444 .
N5 Cd1 O1 140.68(8) . .
O5 Cd1 N4 168.07(9) . .
O4 Cd1 N4 101.05(9) 1_444 .
N5 Cd1 N4 89.56(9) . .
O1 Cd1 N4 83.65(8) . .
O5 Cd1 O2 84.75(9) . .
O4 Cd1 O2 164.32(8) 1_444 .
N5 Cd1 O2 86.78(8) . .
O1 Cd1 O2 54.74(7) . .
N4 Cd1 O2 90.55(8) . .
O5 Cd1 O3 89.65(8) . 1_444
O4 Cd1 O3 52.99(8) 1_444 1_444
N5 Cd1 O3 133.78(8) . 1_444
O1 Cd1 O3 84.59(7) . 1_444
N4 Cd1 O3 86.77(8) . 1_444
O2 Cd1 O3 139.25(7) . 1_444
C8 N1 N2 102.1(2) . .
C9 N2 N1 110.2(2) . .
C9 N2 H2A 129.1 . .
N1 N2 H2A 120.3 . .
C9 N3 C8 103.0(2) . .
C21 N4 C17 116.9(3) . .
C21 N4 Cd1 125.4(2) . .
C17 N4 Cd1 117.5(2) . .
C27 N5 C23 116.2(3) . .
C27 N5 Cd1 118.7(2) . .
C23 N5 Cd1 124.9(2) . .
C1 O1 Cd1 93.53(18) . .
C1 O2 Cd1 89.39(17) . .
C16 O3 Cd1 87.97(19) . 1_666
C16 O4 Cd1 97.6(2) . 1_666
Cd1 O5 H5A 117.7 . .
Cd1 O5 H5B 110.4 . .
H5A O5 H5B 122.0 . .
C29 O6 H6 109.5 . .
H9A O9 H9B 113.0 . .
H10A O10 H10B 114.7 . .
C30 O7 H31B 108.3 . .
H7A O7 H31B 112.0 . .
C31 O8 C31 91.3(14) . 2_565
C31 O8 H8A 122.8 . .
C31 O8 H8A 133.9 2_565 .
O8 C31 O8 88.7(14) . 2_565
O8 C31 H31A 111.7 . .
O8 C31 H31A 27.1 2_565 .
O8 C31 H31C 99.2 . .
O8 C31 H31C 105.4 2_565 .
H31A C31 H31C 113.5 . .
O8 C31 H31B 102.1 . .
O8 C31 H31B 136.9 2_565 .
H31A C31 H31B 114.9 . .
H31C C31 H31B 113.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(4) .
C1 O2 1.259(4) .
C1 C2 1.507(4) .
C2 C7 1.388(4) .
C2 C3 1.394(4) .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.388(4) .
C4 H4 0.9500 .
C5 C6 1.393(4) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 C8 1.478(4) .
C7 H7 0.9500 .
C8 N1 1.321(4) .
C8 N3 1.363(4) .
C9 N3 1.319(4) .
C9 N2 1.343(4) .
C9 C10 1.469(4) .
C10 C11 1.383(4) .
C10 C15 1.396(4) .
C11 C12 1.390(5) .
C11 H11 0.9500 .
C12 C13 1.380(5) .
C12 H12 0.9500 .
C13 C14 1.391(5) .
C13 H13 0.9500 .
C14 C15 1.388(4) .
C14 C16 1.499(4) .
C15 H15 0.9500 .
C16 O3 1.241(4) .
C16 O4 1.262(4) .
C17 N4 1.337(4) .
C17 C18 1.379(5) .
C17 H17 0.9500 .
C18 C19 1.381(5) .
C18 H18 0.9500 .
C19 C20 1.392(5) .
C19 C22 1.508(5) .
C20 C21 1.376(5) .
C20 H20 0.9500 .
C21 N4 1.335(4) .
C21 H21 0.9500 .
C22 C22 1.535(7) 2_456
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N5 1.332(4) .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 C25 1.377(5) .
C24 H24 0.9500 .
C25 C26 1.376(4) .
C25 C28 1.505(4) .
C26 C27 1.376(4) .
C26 H26 0.9500 .
C27 N5 1.327(4) .
C27 H27 0.9500 .
C28 C28 1.525(6) 2_546
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O6 1.408(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
Cd1 O5 2.326(2) .
Cd1 O4 2.328(2) 1_444
Cd1 N5 2.339(2) .
Cd1 O1 2.350(2) .
Cd1 N4 2.360(2) .
Cd1 O2 2.438(2) .
Cd1 O3 2.545(2) 1_444
N1 N2 1.358(4) .
N2 H2A 0.8788 .
O3 Cd1 2.545(2) 1_666
O4 Cd1 2.328(2) 1_666
O5 H5A 0.8448 .
O5 H5B 0.8534 .
O6 H6 0.8400 .
O9 H9A 0.8500 .
O9 H9B 0.8486 .
O10 H10A 0.8605 .
O10 H10B 0.8516 .
C30 O7 1.371(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O7 H7A 0.8400 .
O7 H31B 0.8792 .
O8 C31 1.452(9) .
O8 C31 1.46(2) 2_565
O8 H8A 0.8234 .
C31 O8 1.46(2) 2_565
C31 H31A 0.9848 .
C31 H31C 0.9873 .
C31 H31B 0.9781 .
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
O9 H9A O2 0.85 1.95 2.794(3) 172.8 2_666
O10 H10A O5 0.86 2.48 3.326(5) 167.4 2_666
O7 H7A O6 0.84 2.58 3.346(10) 152.1 2_665
O8 H8A O4 0.82 2.23 2.837(8) 130.4 2_666
O5 H5B O7 0.85 1.87 2.719(6) 175.1 1_545
O5 H5A O1 0.84 1.94 2.783(3) 171.7 2
N2 H2A O9 0.88 1.93 2.799(3) 173.0 .
O9 H9B O10 0.85 2.05 2.813(4) 149.3 .
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
O1 C1 C2 C7 171.3(3) . .
O2 C1 C2 C7 -8.4(4) . .
O1 C1 C2 C3 -8.7(4) . .
O2 C1 C2 C3 171.6(3) . .
C7 C2 C3 C4 1.5(4) . .
C1 C2 C3 C4 -178.5(3) . .
C2 C3 C4 C5 -0.6(5) . .
C3 C4 C5 C6 -1.0(5) . .
C4 C5 C6 C7 1.7(4) . .
C4 C5 C6 C8 -178.7(3) . .
C3 C2 C7 C6 -0.8(4) . .
C1 C2 C7 C6 179.2(2) . .
C5 C6 C7 C2 -0.8(4) . .
C8 C6 C7 C2 179.6(2) . .
C7 C6 C8 N1 173.6(3) . .
C5 C6 C8 N1 -6.0(4) . .
C7 C6 C8 N3 -6.2(4) . .
C5 C6 C8 N3 174.2(3) . .
N3 C9 C10 C11 1.1(4) . .
N2 C9 C10 C11 -179.3(3) . .
N3 C9 C10 C15 179.8(3) . .
N2 C9 C10 C15 -0.6(4) . .
C15 C10 C11 C12 -0.4(5) . .
C9 C10 C11 C12 178.3(3) . .
C10 C11 C12 C13 -0.8(5) . .
C11 C12 C13 C14 1.2(5) . .
C12 C13 C14 C15 -0.3(5) . .
C12 C13 C14 C16 179.3(3) . .
C13 C14 C15 C10 -1.0(4) . .
C16 C14 C15 C10 179.4(3) . .
C11 C10 C15 C14 1.3(4) . .
C9 C10 C15 C14 -177.4(3) . .
C15 C14 C16 O3 17.6(4) . .
C13 C14 C16 O3 -162.0(3) . .
C15 C14 C16 O4 -162.9(3) . .
C13 C14 C16 O4 17.4(4) . .
N4 C17 C18 C19 0.2(6) . .
C17 C18 C19 C20 2.6(5) . .
C17 C18 C19 C22 -178.8(3) . .
C18 C19 C20 C21 -2.7(5) . .
C22 C19 C20 C21 178.6(3) . .
C19 C20 C21 N4 0.0(5) . .
C18 C19 C22 C22 -99.5(5) . 2_456
C20 C19 C22 C22 79.1(5) . 2_456
N5 C23 C24 C25 0.2(6) . .
C23 C24 C25 C26 -1.2(5) . .
C23 C24 C25 C28 179.8(3) . .
C24 C25 C26 C27 0.8(5) . .
C28 C25 C26 C27 179.8(3) . .
C25 C26 C27 N5 0.7(6) . .
C26 C25 C28 C28 12.5(5) . 2_546
C24 C25 C28 C28 -168.5(3) . 2_546
N3 C8 N1 N2 0.0(3) . .
C6 C8 N1 N2 -179.9(2) . .
N3 C9 N2 N1 0.3(3) . .
C10 C9 N2 N1 -179.5(3) . .
C8 N1 N2 C9 -0.1(3) . .
N2 C9 N3 C8 -0.3(3) . .
C10 C9 N3 C8 179.5(3) . .
N1 C8 N3 C9 0.2(3) . .
C6 C8 N3 C9 -180.0(3) . .
C20 C21 N4 C17 2.7(5) . .
C20 C21 N4 Cd1 -172.8(2) . .
C18 C17 N4 C21 -2.8(5) . .
C18 C17 N4 Cd1 173.0(3) . .
O5 Cd1 N4 C21 -148.7(4) . .
O4 Cd1 N4 C21 87.3(3) 1_444 .
N5 Cd1 N4 C21 4.7(3) . .
O1 Cd1 N4 C21 -136.5(3) . .
O2 Cd1 N4 C21 -82.1(3) . .
O3 Cd1 N4 C21 138.6(3) 1_444 .
O5 Cd1 N4 C17 35.8(5) . .
O4 Cd1 N4 C17 -88.2(3) 1_444 .
N5 Cd1 N4 C17 -170.8(3) . .
O1 Cd1 N4 C17 48.1(3) . .
O2 Cd1 N4 C17 102.5(3) . .
O3 Cd1 N4 C17 -36.9(3) 1_444 .
C26 C27 N5 C23 -1.8(5) . .
C26 C27 N5 Cd1 -176.9(3) . .
C24 C23 N5 C27 1.3(6) . .
C24 C23 N5 Cd1 176.1(3) . .
O5 Cd1 N5 C27 -103.5(3) . .
O4 Cd1 N5 C27 -19.3(3) 1_444 .
O1 Cd1 N5 C27 161.3(2) . .
N4 Cd1 N5 C27 81.9(3) . .
O2 Cd1 N5 C27 172.5(3) . .
O3 Cd1 N5 C27 -3.2(3) 1_444 .
O5 Cd1 N5 C23 81.8(3) . .
O4 Cd1 N5 C23 166.0(3) 1_444 .
O1 Cd1 N5 C23 -13.4(3) . .
N4 Cd1 N5 C23 -92.8(3) . .
O2 Cd1 N5 C23 -2.2(3) . .
O3 Cd1 N5 C23 -177.9(3) 1_444 .
O2 C1 O1 Cd1 3.2(3) . .
C2 C1 O1 Cd1 -176.5(2) . .
O5 Cd1 O1 C1 -89.01(17) . .
O4 Cd1 O1 C1 -167.13(17) 1_444 .
N5 Cd1 O1 C1 12.0(2) . .
N4 Cd1 O1 C1 93.50(17) . .
O2 Cd1 O1 C1 -1.70(16) . .
O3 Cd1 O1 C1 -179.16(18) 1_444 .
O1 C1 O2 Cd1 -3.1(3) . .
C2 C1 O2 Cd1 176.7(2) . .
O5 Cd1 O2 C1 88.89(18) . .
O4 Cd1 O2 C1 141.8(3) 1_444 .
N5 Cd1 O2 C1 -169.66(18) . .
O1 Cd1 O2 C1 1.69(16) . .
N4 Cd1 O2 C1 -80.12(17) . .
O3 Cd1 O2 C1 5.6(2) 1_444 .
O4 C16 O3 Cd1 -2.1(3) . 1_666
C14 C16 O3 Cd1 177.4(3) . 1_666
O3 C16 O4 Cd1 2.3(3) . 1_666
C14 C16 O4 Cd1 -177.2(2) . 1_666
C31 O8 C31 O8 0.000(1) 2_565 2_565
