#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501109.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_4501109
loop_
_publ_author_name
'Liu, Yu'
'Pan, Mei'
'Li, Kang'
'Yan, Cheng'
'Shen, Yong'
'Zhao, Cun-Yuan'
'Wang, Wei'
'Su, Cheng-Yong'
_publ_section_title
;
 Metal-Directed Assembly of Hexameric Ring, Dimeric Ring and 1D Chain from
 a Branched Tripodal Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4876
_journal_paper_doi               10.1021/cg200701j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C27 H28 Cd Cl N7 O8'
_chemical_formula_weight         726.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.952(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9593(3)
_cell_length_b                   13.0459(2)
_cell_length_c                   18.4832(3)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5462
_cell_measurement_theta_min      3.3849
_cell_volume                     2831.22(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra, CCD area'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6626
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    7.605
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0478
_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)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                3210
_reflns_number_total             3989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200701j_si_002.cif
_cod_data_source_block           Cd-ClO4
_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 2.4.1 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      'P2(1)/c  '
_cod_database_code               4501109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.32363(4) 0.76868(3) 0.67855(2) 0.02839(17) Uani 1 1 d . . .
N1 N -0.2804(5) 0.9481(4) 0.7482(3) 0.0296(12) Uani 1 1 d . . .
N2 N -0.1662(5) 0.7610(4) 0.7723(3) 0.0323(13) Uani 1 1 d . . .
N3 N -0.0279(5) 0.8285(4) 0.8547(3) 0.0375(14) Uani 1 1 d . . .
H3A H 0.0168 0.8752 0.8796 0.045 Uiso 1 1 calc R . .
N4 N -0.3278(5) 0.8970(4) 0.5972(3) 0.0303(12) Uani 1 1 d . . .
N5 N -0.3491(4) 1.0587(4) 0.5597(3) 0.0313(13) Uani 1 1 d . . .
H5B H -0.3537 1.1259 0.5621 0.038 Uiso 1 1 calc R . .
N6 N -0.4748(5) 0.8281(4) 0.7326(3) 0.0266(12) Uani 1 1 d . . .
N7 N -0.5398(5) 0.9068(4) 0.8239(3) 0.0297(12) Uani 1 1 d . . .
C1 C -0.1563(6) 0.9500(5) 0.7708(3) 0.0330(15) Uani 1 1 d . . .
H1A H -0.1336 1.0024 0.8096 0.040 Uiso 1 1 calc R . .
H1B H -0.1208 0.9676 0.7282 0.040 Uiso 1 1 calc R . .
C2 C -0.1180(6) 0.8471(5) 0.7995(3) 0.0331(16) Uani 1 1 d . . .
C3 C -0.1056(6) 0.6812(5) 0.8123(3) 0.0335(15) Uani 1 1 d . . .
C4 C -0.1205(6) 0.5757(5) 0.8074(4) 0.0404(17) Uani 1 1 d . . .
H4A H -0.1785 0.5458 0.7713 0.048 Uiso 1 1 calc R . .
C5 C -0.0475(7) 0.5158(6) 0.8574(4) 0.0478(19) Uani 1 1 d . . .
H5A H -0.0563 0.4435 0.8560 0.057 Uiso 1 1 calc R . .
C6 C 0.0378(7) 0.5591(6) 0.9092(4) 0.054(2) Uani 1 1 d . . .
H6A H 0.0863 0.5153 0.9424 0.064 Uiso 1 1 calc R . .
C7 C 0.0552(7) 0.6632(6) 0.9147(4) 0.052(2) Uani 1 1 d . . .
H7A H 0.1144 0.6921 0.9504 0.063 Uiso 1 1 calc R . .
C8 C -0.0184(6) 0.7238(5) 0.8653(4) 0.0371(16) Uani 1 1 d . . .
C9 C -0.3258(6) 1.0287(5) 0.6949(3) 0.0342(16) Uani 1 1 d . . .
H9A H -0.2759 1.0898 0.7037 0.041 Uiso 1 1 calc R . .
H9B H -0.4025 1.0490 0.7025 0.041 Uiso 1 1 calc R . .
C10 C -0.3332(5) 0.9932(5) 0.6175(3) 0.0278(14) Uani 1 1 d . . .
C11 C -0.3426(6) 0.8988(5) 0.5206(3) 0.0301(15) Uani 1 1 d . . .
C12 C -0.3456(6) 0.8196(5) 0.4694(3) 0.0364(16) Uani 1 1 d . . .
H12A H -0.3379 0.7499 0.4842 0.044 Uiso 1 1 calc R . .
C13 C -0.3605(6) 0.8479(6) 0.3956(4) 0.0414(18) Uani 1 1 d . . .
H13A H -0.3626 0.7959 0.3593 0.050 Uiso 1 1 calc R . .
C14 C -0.3724(6) 0.9494(6) 0.3731(4) 0.0434(18) Uani 1 1 d . . .
H14A H -0.3820 0.9647 0.3220 0.052 Uiso 1 1 calc R . .
C15 C -0.3706(6) 1.0279(5) 0.4222(3) 0.0391(17) Uani 1 1 d . . .
H15A H -0.3785 1.0973 0.4065 0.047 Uiso 1 1 calc R . .
C16 C -0.3565(6) 1.0011(5) 0.4963(3) 0.0301(15) Uani 1 1 d . . .
C17 C -0.3386(6) 0.9442(5) 0.8105(3) 0.0294(15) Uani 1 1 d . . .
H17A H -0.3499 1.0146 0.8278 0.035 Uiso 1 1 calc R . .
H17B H -0.2914 0.9061 0.8517 0.035 Uiso 1 1 calc R . .
C18 C -0.4507(6) 0.8927(4) 0.7886(3) 0.0296(15) Uani 1 1 d . . .
C19 C -0.5879(6) 0.7996(4) 0.7293(3) 0.0289(15) Uani 1 1 d . . .
C20 C -0.6606(6) 0.7398(4) 0.6782(3) 0.0333(16) Uani 1 1 d . . .
H20A H -0.6334 0.7055 0.6396 0.040 Uiso 1 1 calc R . .
C21 C -0.7731(6) 0.7317(5) 0.6853(4) 0.0353(16) Uani 1 1 d . . .
H21A H -0.8248 0.6930 0.6503 0.042 Uiso 1 1 calc R . .
C22 C -0.8120(6) 0.7802(5) 0.7438(4) 0.0386(17) Uani 1 1 d . . .
H22A H -0.8893 0.7715 0.7481 0.046 Uiso 1 1 calc R . .
C23 C -0.7430(6) 0.8392(5) 0.7946(4) 0.0354(16) Uani 1 1 d . . .
H23A H -0.7706 0.8718 0.8337 0.042 Uiso 1 1 calc R . .
C24 C -0.6304(6) 0.8492(4) 0.7864(3) 0.0297(15) Uani 1 1 d . . .
C25 C -0.5396(6) 0.9745(5) 0.8872(3) 0.0367(16) Uani 1 1 d . . .
H25A H -0.4618 0.9759 0.9174 0.044 Uiso 1 1 calc R . .
H25B H -0.5909 0.9453 0.9180 0.044 Uiso 1 1 calc R . .
C26 C -0.5770(6) 1.0848(5) 0.8668(3) 0.0315(16) Uani 1 1 d . . .
O1 O -0.5577(4) 1.1506(3) 0.9132(2) 0.0410(12) Uani 1 1 d . . .
O2 O -0.6289(5) 1.0988(3) 0.8020(3) 0.0454(13) Uani 1 1 d . . .
O3 O -0.1849(5) 0.6944(4) 0.6104(3) 0.0526(14) Uani 1 1 d D . .
C27 C -0.0882(8) 0.7405(8) 0.5919(6) 0.085(3) Uani 1 1 d D . .
H27A H -0.0497 0.6914 0.5648 0.128 Uiso 1 1 calc R . .
H27B H -0.0361 0.7615 0.6370 0.128 Uiso 1 1 calc R . .
H27C H -0.1112 0.8008 0.5610 0.128 Uiso 1 1 calc R . .
Cl1 Cl -0.17550(16) 0.47072(13) 0.49979(9) 0.0440(5) Uani 1 1 d D A 1
O4 O -0.2866(9) 0.5077(11) 0.4940(6) 0.074(3) Uani 0.60 1 d PU A 1
O5 O -0.1740(14) 0.3621(10) 0.4916(8) 0.090(4) Uani 0.60 1 d PU A 1
O6 O -0.1174(12) 0.5154(12) 0.4508(7) 0.082(5) Uani 0.60 1 d PU A 1
O7 O -0.1168(19) 0.489(3) 0.5749(8) 0.059(6) Uani 0.60 1 d PDU A 1
O4' O -0.2901(14) 0.4362(14) 0.4739(8) 0.062(4) Uani 0.40 1 d PU B 2
O5' O -0.107(2) 0.3897(19) 0.4788(13) 0.108(7) Uani 0.40 1 d PU C 2
O6' O -0.157(2) 0.5644(17) 0.4639(13) 0.093(7) Uani 0.40 1 d PU D 2
O7' O -0.151(3) 0.485(3) 0.5782(10) 0.049(7) Uani 0.40 1 d PDU E 2
O1W O 0.3837(6) 0.7656(4) 0.9747(3) 0.0565(15) Uani 1 1 d . . .
H1 H 0.433(9) 0.778(7) 1.014(6) 0.085 Uiso 1 1 d . . .
H2 H 0.319(8) 0.811(7) 0.988(5) 0.085 Uiso 1 1 d . . .
H3 H -0.176(5) 0.6285(19) 0.597(5) 0.085 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N4 Cd1 N2 116.58(19) . .
N4 Cd1 O2 146.77(17) . 2_446
N2 Cd1 O2 91.75(18) . 2_446
N4 Cd1 N6 96.75(17) . .
N2 Cd1 N6 106.16(17) . .
O2 Cd1 N6 91.06(17) 2_446 .
N4 Cd1 O3 83.24(18) . .
N2 Cd1 O3 80.48(19) . .
O2 Cd1 O3 84.95(18) 2_446 .
N6 Cd1 O3 172.40(18) . .
N4 Cd1 O1 93.82(17) . 2_446
N2 Cd1 O1 138.97(17) . 2_446
O2 Cd1 O1 53.16(15) 2_446 2_446
N6 Cd1 O1 96.12(17) . 2_446
O3 Cd1 O1 76.31(18) . 2_446
N4 Cd1 N1 69.39(16) . .
N2 Cd1 N1 67.70(17) . .
O2 Cd1 N1 141.99(15) 2_446 .
N6 Cd1 N1 66.55(16) . .
O3 Cd1 N1 120.20(17) . .
O1 Cd1 N1 153.11(16) 2_446 .
N4 Cd1 C26 119.69(19) . 2_446
N2 Cd1 C26 115.9(2) . 2_446
O2 Cd1 C26 27.13(17) 2_446 2_446
N6 Cd1 C26 95.39(17) . 2_446
O3 Cd1 C26 78.14(18) . 2_446
O1 Cd1 C26 26.09(16) 2_446 2_446
N1 Cd1 C26 161.35(16) . 2_446
C17 N1 C1 112.7(5) . .
C17 N1 C9 112.5(5) . .
C1 N1 C9 113.8(5) . .
C17 N1 Cd1 105.8(3) . .
C1 N1 Cd1 104.2(3) . .
C9 N1 Cd1 106.9(3) . .
C2 N2 C3 106.8(5) . .
C2 N2 Cd1 119.0(4) . .
C3 N2 Cd1 134.2(4) . .
C2 N3 C8 108.3(5) . .
C2 N3 H3A 125.8 . .
C8 N3 H3A 125.8 . .
C10 N4 C11 105.7(5) . .
C10 N4 Cd1 121.1(4) . .
C11 N4 Cd1 132.6(4) . .
C10 N5 C16 107.6(5) . .
C10 N5 H5B 126.2 . .
C16 N5 H5B 126.2 . .
C18 N6 C19 105.6(5) . .
C18 N6 Cd1 118.1(4) . .
C19 N6 Cd1 135.3(4) . .
C18 N7 C24 107.2(5) . .
C18 N7 C25 125.4(6) . .
C24 N7 C25 127.3(5) . .
N1 C1 C2 108.3(5) . .
N1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
N1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
N2 C2 N3 111.2(6) . .
N2 C2 C1 123.6(6) . .
N3 C2 C1 125.2(6) . .
C4 C3 N2 131.1(6) . .
C4 C3 C8 120.5(6) . .
N2 C3 C8 108.4(6) . .
C5 C4 C3 117.3(7) . .
C5 C4 H4A 121.4 . .
C3 C4 H4A 121.4 . .
C6 C5 C4 121.5(7) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C7 C6 C5 122.4(7) . .
C7 C6 H6A 118.8 . .
C5 C6 H6A 118.8 . .
C6 C7 C8 116.6(7) . .
C6 C7 H7A 121.7 . .
C8 C7 H7A 121.7 . .
N3 C8 C7 132.9(7) . .
N3 C8 C3 105.2(6) . .
C7 C8 C3 121.8(7) . .
N1 C9 C10 111.5(5) . .
N1 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
N4 C10 N5 112.6(5) . .
N4 C10 C9 125.0(5) . .
N5 C10 C9 122.3(5) . .
N4 C11 C12 131.1(6) . .
N4 C11 C16 109.0(5) . .
C12 C11 C16 119.9(6) . .
C13 C12 C11 116.8(6) . .
C13 C12 H12A 121.6 . .
C11 C12 H12A 121.6 . .
C14 C13 C12 122.2(6) . .
C14 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
C15 C14 C13 122.0(6) . .
C15 C14 H14A 119.0 . .
C13 C14 H14A 119.0 . .
C14 C15 C16 116.7(6) . .
C14 C15 H15A 121.7 . .
C16 C15 H15A 121.7 . .
N5 C16 C15 132.4(6) . .
N5 C16 C11 105.1(5) . .
C15 C16 C11 122.4(6) . .
N1 C17 C18 110.0(5) . .
N1 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
N1 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
N6 C18 N7 112.7(6) . .
N6 C18 C17 123.5(6) . .
N7 C18 C17 123.8(5) . .
N6 C19 C20 130.8(6) . .
N6 C19 C24 109.2(5) . .
C20 C19 C24 119.8(6) . .
C21 C20 C19 118.1(6) . .
C21 C20 H20A 120.9 . .
C19 C20 H20A 120.9 . .
C20 C21 C22 120.6(7) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C23 C22 C21 122.6(7) . .
C23 C22 H22A 118.7 . .
C21 C22 H22A 118.7 . .
C22 C23 C24 116.7(6) . .
C22 C23 H23A 121.6 . .
C24 C23 H23A 121.6 . .
N7 C24 C23 132.6(6) . .
N7 C24 C19 105.2(6) . .
C23 C24 C19 122.1(6) . .
N7 C25 C26 114.3(5) . .
N7 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
N7 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
O1 C26 O2 124.8(6) . .
O1 C26 C25 119.1(5) . .
O2 C26 C25 116.2(6) . .
O1 C26 Cd1 66.8(4) . 2_456
O2 C26 Cd1 58.2(3) . 2_456
C25 C26 Cd1 171.0(5) . 2_456
C26 O1 Cd1 87.1(4) . 2_456
C26 O2 Cd1 94.7(4) . 2_456
C27 O3 Cd1 128.5(5) . .
C27 O3 H3 101(2) . .
Cd1 O3 H3 130(2) . .
O3 C27 H27A 109.5 . .
O3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O6 Cl1 O4 113.3(8) . .
O6 Cl1 O5 109.5(9) . .
O4 Cl1 O5 111.4(9) . .
O6 Cl1 O7 110.3(12) . .
O4 Cl1 O7 107.2(11) . .
O5 Cl1 O7 104.7(14) . .
H1 O1W H2 97(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.244(5) .
Cd1 N2 2.306(5) .
Cd1 O2 2.333(4) 2_446
Cd1 N6 2.356(5) .
Cd1 O3 2.465(5) .
Cd1 O1 2.519(5) 2_446
Cd1 N1 2.674(5) .
Cd1 C26 2.737(6) 2_446
N1 C17 1.456(7) .
N1 C1 1.463(8) .
N1 C9 1.473(8) .
N2 C2 1.317(8) .
N2 C3 1.396(8) .
N3 C2 1.358(9) .
N3 C8 1.381(9) .
N3 H3A 0.8800 .
N4 C10 1.315(8) .
N4 C11 1.393(8) .
N5 C10 1.354(8) .
N5 C16 1.380(8) .
N5 H5B 0.8800 .
N6 C18 1.325(8) .
N6 C19 1.392(8) .
N7 C18 1.362(8) .
N7 C24 1.390(8) .
N7 C25 1.466(8) .
C1 C2 1.484(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C4 1.389(10) .
C3 C8 1.403(10) .
C4 C5 1.385(10) .
C4 H4A 0.9500 .
C5 C6 1.381(11) .
C5 H5A 0.9500 .
C6 C7 1.374(11) .
C6 H6A 0.9500 .
C7 C8 1.389(10) .
C7 H7A 0.9500 .
C9 C10 1.491(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.397(9) .
C11 C16 1.408(9) .
C12 C13 1.392(9) .
C12 H12A 0.9500 .
C13 C14 1.387(10) .
C13 H13A 0.9500 .
C14 C15 1.366(10) .
C14 H14A 0.9500 .
C15 C16 1.394(9) .
C15 H15A 0.9500 .
C17 C18 1.485(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C20 1.395(9) .
C19 C24 1.413(8) .
C20 C21 1.381(10) .
C20 H20A 0.9500 .
C21 C22 1.406(9) .
C21 H21A 0.9500 .
C22 C23 1.364(10) .
C22 H22A 0.9500 .
C23 C24 1.390(10) .
C23 H23A 0.9500 .
C25 C26 1.533(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O1 1.205(8) .
C26 O2 1.252(7) .
C26 Cd1 2.737(6) 2_456
O1 Cd1 2.519(4) 2_456
O2 Cd1 2.333(4) 2_456
O3 C27 1.402(11) .
O3 H3 0.91(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
Cl1 O6 1.372(12) .
Cl1 O4 1.399(10) .
Cl1 O5 1.425(13) .
Cl1 O7 1.452(13) .
O1W H1 0.86(10) .
O1W H2 1.04(10) .
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
N4 Cd1 N1 C17 140.9(4) . .
N2 Cd1 N1 C17 -86.9(4) . .
O2 Cd1 N1 C17 -25.0(5) 2_446 .
N6 Cd1 N1 C17 33.5(4) . .
O3 Cd1 N1 C17 -150.4(4) . .
O1 Cd1 N1 C17 86.7(5) 2_446 .
C26 Cd1 N1 C17 18.2(8) 2_446 .
N4 Cd1 N1 C1 -100.0(4) . .
N2 Cd1 N1 C1 32.2(3) . .
O2 Cd1 N1 C1 94.1(4) 2_446 .
N6 Cd1 N1 C1 152.6(4) . .
O3 Cd1 N1 C1 -31.3(4) . .
O1 Cd1 N1 C1 -154.2(4) 2_446 .
C26 Cd1 N1 C1 137.3(6) 2_446 .
N4 Cd1 N1 C9 20.8(4) . .
N2 Cd1 N1 C9 153.0(4) . .
O2 Cd1 N1 C9 -145.2(4) 2_446 .
N6 Cd1 N1 C9 -86.6(4) . .
O3 Cd1 N1 C9 89.4(4) . .
O1 Cd1 N1 C9 -33.4(6) 2_446 .
C26 Cd1 N1 C9 -101.9(6) 2_446 .
N4 Cd1 N2 C2 34.4(5) . .
O2 Cd1 N2 C2 -163.5(5) 2_446 .
N6 Cd1 N2 C2 -71.9(5) . .
O3 Cd1 N2 C2 111.9(5) . .
O1 Cd1 N2 C2 167.9(4) 2_446 .
N1 Cd1 N2 C2 -16.4(4) . .
C26 Cd1 N2 C2 -176.4(4) 2_446 .
N4 Cd1 N2 C3 -147.6(5) . .
O2 Cd1 N2 C3 14.5(6) 2_446 .
N6 Cd1 N2 C3 106.1(6) . .
O3 Cd1 N2 C3 -70.1(6) . .
O1 Cd1 N2 C3 -14.1(7) 2_446 .
N1 Cd1 N2 C3 161.5(6) . .
C26 Cd1 N2 C3 1.6(6) 2_446 .
N2 Cd1 N4 C10 -64.7(5) . .
O2 Cd1 N4 C10 149.5(5) 2_446 .
N6 Cd1 N4 C10 47.2(5) . .
O3 Cd1 N4 C10 -140.5(5) . .
O1 Cd1 N4 C10 143.8(5) 2_446 .
N1 Cd1 N4 C10 -14.6(5) . .
C26 Cd1 N4 C10 147.3(5) 2_446 .
N2 Cd1 N4 C11 126.3(6) . .
O2 Cd1 N4 C11 -19.5(8) 2_446 .
N6 Cd1 N4 C11 -121.9(6) . .
O3 Cd1 N4 C11 50.5(6) . .
O1 Cd1 N4 C11 -25.2(6) 2_446 .
N1 Cd1 N4 C11 176.3(6) . .
C26 Cd1 N4 C11 -21.7(7) 2_446 .
N4 Cd1 N6 C18 -87.9(4) . .
N2 Cd1 N6 C18 32.3(4) . .
O2 Cd1 N6 C18 124.5(4) 2_446 .
O3 Cd1 N6 C18 -177.3(11) . .
O1 Cd1 N6 C18 177.5(4) 2_446 .
N1 Cd1 N6 C18 -23.9(4) . .
C26 Cd1 N6 C18 151.3(4) 2_446 .
N4 Cd1 N6 C19 105.6(5) . .
N2 Cd1 N6 C19 -134.2(5) . .
O2 Cd1 N6 C19 -42.0(5) 2_446 .
O3 Cd1 N6 C19 16.2(16) . .
O1 Cd1 N6 C19 11.0(5) 2_446 .
N1 Cd1 N6 C19 169.7(6) . .
C26 Cd1 N6 C19 -15.2(5) 2_446 .
C17 N1 C1 C2 71.8(6) . .
C9 N1 C1 C2 -158.5(5) . .
Cd1 N1 C1 C2 -42.5(5) . .
C3 N2 C2 N3 0.6(7) . .
Cd1 N2 C2 N3 179.1(4) . .
C3 N2 C2 C1 178.8(6) . .
Cd1 N2 C2 C1 -2.7(8) . .
C8 N3 C2 N2 -1.4(7) . .
C8 N3 C2 C1 -179.5(6) . .
N1 C1 C2 N2 35.6(8) . .
N1 C1 C2 N3 -146.5(6) . .
C2 N2 C3 C4 179.1(7) . .
Cd1 N2 C3 C4 0.9(11) . .
C2 N2 C3 C8 0.4(7) . .
Cd1 N2 C3 C8 -177.8(4) . .
N2 C3 C4 C5 -177.7(7) . .
C8 C3 C4 C5 0.9(10) . .
C3 C4 C5 C6 -0.9(11) . .
C4 C5 C6 C7 0.3(12) . .
C5 C6 C7 C8 0.4(12) . .
C2 N3 C8 C7 -178.3(8) . .
C2 N3 C8 C3 1.5(7) . .
C6 C7 C8 N3 179.3(7) . .
C6 C7 C8 C3 -0.4(11) . .
C4 C3 C8 N3 180.0(6) . .
N2 C3 C8 N3 -1.1(7) . .
C4 C3 C8 C7 -0.2(10) . .
N2 C3 C8 C7 178.6(6) . .
C17 N1 C9 C10 -140.0(5) . .
C1 N1 C9 C10 90.2(6) . .
Cd1 N1 C9 C10 -24.2(6) . .
C11 N4 C10 N5 -0.8(8) . .
Cd1 N4 C10 N5 -172.4(4) . .
C11 N4 C10 C9 177.8(6) . .
Cd1 N4 C10 C9 6.2(9) . .
C16 N5 C10 N4 1.0(7) . .
C16 N5 C10 C9 -177.6(6) . .
N1 C9 C10 N4 15.8(9) . .
N1 C9 C10 N5 -165.7(6) . .
C10 N4 C11 C12 -179.4(7) . .
Cd1 N4 C11 C12 -9.2(11) . .
C10 N4 C11 C16 0.2(7) . .
Cd1 N4 C11 C16 170.5(4) . .
N4 C11 C12 C13 -179.1(7) . .
C16 C11 C12 C13 1.2(10) . .
C11 C12 C13 C14 -0.3(11) . .
C12 C13 C14 C15 -0.2(12) . .
C13 C14 C15 C16 -0.2(11) . .
C10 N5 C16 C15 -178.7(8) . .
C10 N5 C16 C11 -0.8(7) . .
C14 C15 C16 N5 178.8(7) . .
C14 C15 C16 C11 1.2(11) . .
N4 C11 C16 N5 0.4(7) . .
C12 C11 C16 N5 -179.9(6) . .
N4 C11 C16 C15 178.5(6) . .
C12 C11 C16 C15 -1.8(10) . .
C1 N1 C17 C18 -152.3(5) . .
C9 N1 C17 C18 77.3(6) . .
Cd1 N1 C17 C18 -39.0(5) . .
C19 N6 C18 N7 1.6(7) . .
Cd1 N6 C18 N7 -168.5(4) . .
C19 N6 C18 C17 -178.4(5) . .
Cd1 N6 C18 C17 11.4(7) . .
C24 N7 C18 N6 -2.0(7) . .
C25 N7 C18 N6 -179.3(5) . .
C24 N7 C18 C17 178.1(5) . .
C25 N7 C18 C17 0.7(9) . .
N1 C17 C18 N6 23.2(8) . .
N1 C17 C18 N7 -156.9(5) . .
C18 N6 C19 C20 174.4(6) . .
Cd1 N6 C19 C20 -18.0(10) . .
C18 N6 C19 C24 -0.7(6) . .
Cd1 N6 C19 C24 167.0(4) . .
N6 C19 C20 C21 -174.2(6) . .
C24 C19 C20 C21 0.4(9) . .
C19 C20 C21 C22 -1.9(9) . .
C20 C21 C22 C23 1.9(10) . .
C21 C22 C23 C24 -0.4(10) . .
C18 N7 C24 C23 -175.5(6) . .
C25 N7 C24 C23 1.8(10) . .
C18 N7 C24 C19 1.4(6) . .
C25 N7 C24 C19 178.7(5) . .
C22 C23 C24 N7 175.3(6) . .
C22 C23 C24 C19 -1.1(9) . .
N6 C19 C24 N7 -0.5(6) . .
C20 C19 C24 N7 -176.2(5) . .
N6 C19 C24 C23 176.8(5) . .
C20 C19 C24 C23 1.1(9) . .
C18 N7 C25 C26 89.0(8) . .
C24 N7 C25 C26 -87.8(7) . .
N7 C25 C26 O1 -164.9(6) . .
N7 C25 C26 O2 16.9(9) . .
N7 C25 C26 Cd1 66(3) . 2_456
O2 C26 O1 Cd1 5.5(7) . 2_456
C25 C26 O1 Cd1 -172.4(5) . 2_456
O1 C26 O2 Cd1 -6.0(7) . 2_456
C25 C26 O2 Cd1 172.0(5) . 2_456
N4 Cd1 O3 C27 50.4(7) . .
N2 Cd1 O3 C27 -68.1(7) . .
O2 Cd1 O3 C27 -160.7(8) 2_446 .
N6 Cd1 O3 C27 140.8(13) . .
O1 Cd1 O3 C27 146.0(8) 2_446 .
N1 Cd1 O3 C27 -11.0(8) . .
C26 Cd1 O3 C27 172.7(8) 2_446 .
