#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216818.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_7216818
loop_
_publ_author_name
'Du, Peng'
'Yang, Yan'
'Kang, Da-Wei'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Four cluster-containing highly connected coordination networks:
 syntheses, structures, and properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6372
_journal_paper_doi               10.1039/c4ce00098f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C98 H74 Cd8 N2 O37'
_chemical_formula_sum            'C98 H74 Cd8 N2 O37'
_chemical_formula_weight         2770.79
_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                103.206(3)
_cell_angle_beta                 92.815(3)
_cell_angle_gamma                97.125(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4120(3)
_cell_length_b                   14.8610(6)
_cell_length_c                   15.6160(6)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1553
_cell_measurement_theta_min      2.7219
_cell_volume                     2326.73(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14080
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  29.1553
_exptl_absorpt_correction_T_min  2.7219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0280
_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)+(0.0269P)²+0.0680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                6902
_reflns_number_total             8210
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00098f2.cif
_cod_data_source_block           Compound-3
_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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216818
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
Cd1 Cd 1.13483(2) 0.776462(18) 0.482010(17) 0.02766(8) Uani 1 1 d .
Cd2 Cd 1.05645(3) 0.822692(18) 0.285332(18) 0.03367(8) Uani 1 1 d .
Cd3 Cd 1.39743(2) 0.933359(17) 0.408752(16) 0.02463(7) Uani 1 1 d .
Cd4 Cd 1.36600(2) 0.915350(17) 0.660679(16) 0.02324(7) Uani 1 1 d .
C1 C 0.7535(3) 0.6931(2) 0.5287(2) 0.0241(8) Uani 1 1 d .
C2 C 0.6513(3) 0.7332(2) 0.5003(2) 0.0242(8) Uani 1 1 d .
H2 H 0.6663 0.7765 0.4661 0.029 Uiso 1 1 calc R
C3 C 0.5279(3) 0.7093(2) 0.5225(2) 0.0241(8) Uani 1 1 d .
C4 C 0.5032(3) 0.6433(2) 0.5725(2) 0.0295(8) Uani 1 1 d .
H4 H 0.4199 0.6281 0.5886 0.035 Uiso 1 1 calc R
C5 C 0.6056(3) 0.6006(2) 0.5979(3) 0.0314(9) Uani 1 1 d .
C6 C 0.7304(3) 0.6261(2) 0.5764(2) 0.0292(8) Uani 1 1 d .
H6 H 0.7987 0.5980 0.5943 0.035 Uiso 1 1 calc R
C7 C 0.8887(3) 0.7250(2) 0.5103(2) 0.0283(8) Uani 1 1 d .
C8 C 0.4206(3) 0.7589(2) 0.4960(2) 0.0267(8) Uani 1 1 d .
C9 C 0.4707(4) 0.5091(3) 0.6739(3) 0.0398(10) Uani 1 1 d .
H9A H 0.4106 0.4790 0.6231 0.048 Uiso 1 1 calc R
H9B H 0.4375 0.5645 0.7054 0.048 Uiso 1 1 calc R
C10 C 0.4832(3) 0.4433(2) 0.7335(3) 0.0322(9) Uani 1 1 d .
C11 C 0.5829(4) 0.4619(3) 0.7995(3) 0.0400(10) Uani 1 1 d .
H11 H 0.6450 0.5142 0.8061 0.048 Uiso 1 1 calc R
C12 C 0.5905(4) 0.4024(2) 0.8562(3) 0.0352(9) Uani 1 1 d .
H12 H 0.6579 0.4154 0.9005 0.042 Uiso 1 1 calc R
C13 C 0.4997(3) 0.3244(2) 0.8476(2) 0.0259(8) Uani 1 1 d .
C14 C 0.3989(3) 0.3073(2) 0.7817(2) 0.0313(9) Uani 1 1 d .
H14 H 0.3362 0.2553 0.7749 0.038 Uiso 1 1 calc R
C15 C 0.3912(3) 0.3671(2) 0.7266(2) 0.0311(9) Uani 1 1 d .
H15 H 0.3221 0.3555 0.6837 0.037 Uiso 1 1 calc R
C16 C 0.5054(3) 0.2620(2) 0.9097(2) 0.0260(8) Uani 1 1 d .
C17 C 0.5233(4) 0.3018(3) 1.0001(2) 0.0349(9) Uani 1 1 d .
H17 H 0.5358 0.3665 1.0194 0.042 Uiso 1 1 calc R
C18 C 0.5230(4) 0.2489(3) 1.0615(3) 0.0473(11) Uani 1 1 d .
H18 H 0.5356 0.2775 1.1214 0.057 Uiso 1 1 calc R
C19 C 0.5038(5) 0.1531(3) 1.0334(3) 0.0597(13) Uani 1 1 d .
H19 H 0.5034 0.1165 1.0744 0.072 Uiso 1 1 calc R
C20 C 0.4851(5) 0.1117(3) 0.9449(3) 0.0517(12) Uani 1 1 d .
H20 H 0.4710 0.0469 0.9265 0.062 Uiso 1 1 calc R
C21 C 0.4869(3) 0.1650(2) 0.8821(2) 0.0313(8) Uani 1 1 d .
C22 C 0.4724(4) 0.1125(2) 0.7861(3) 0.0322(9) Uani 1 1 d .
C23 C 0.9836(3) 0.8498(2) -0.2727(2) 0.0236(8) Uani 1 1 d .
C24 C 0.8745(3) 0.8798(2) -0.3047(2) 0.0231(7) Uani 1 1 d .
H24 H 0.8807 0.9130 -0.3485 0.028 Uiso 1 1 calc R
C25 C 0.7561(3) 0.8606(2) -0.2716(2) 0.0233(8) Uani 1 1 d .
C26 C 0.7460(3) 0.8099(2) -0.2070(2) 0.0285(8) Uani 1 1 d .
H26 H 0.6661 0.7962 -0.1854 0.034 Uiso 1 1 calc R
C27 C 0.8559(3) 0.7801(2) -0.1750(2) 0.0273(8) Uani 1 1 d .
C28 C 0.9740(3) 0.8002(2) -0.2072(2) 0.0266(8) Uani 1 1 d .
H28 H 1.0475 0.7807 -0.1852 0.032 Uiso 1 1 calc R
C29 C 1.1135(3) 0.8696(2) -0.3061(2) 0.0249(8) Uani 1 1 d .
C30 C 0.6373(3) 0.8939(2) -0.3059(2) 0.0286(8) Uani 1 1 d .
C31 C 0.9476(4) 0.6936(3) -0.0831(3) 0.0393(10) Uani 1 1 d .
H31A H 1.0200 0.7432 -0.0635 0.047 Uiso 1 1 calc R
H31B H 0.9723 0.6492 -0.1332 0.047 Uiso 1 1 calc R
C32 C 0.9192(3) 0.6455(2) -0.0094(2) 0.0293(8) Uani 1 1 d .
C33 C 0.7971(3) 0.6103(2) 0.0067(2) 0.0320(9) Uani 1 1 d .
H33 H 0.7256 0.6185 -0.0273 0.038 Uiso 1 1 calc R
C34 C 0.7784(3) 0.5629(2) 0.0728(2) 0.0299(8) Uani 1 1 d .
H34 H 0.6947 0.5397 0.0825 0.036 Uiso 1 1 calc R
C35 C 0.8834(3) 0.5497(2) 0.1247(2) 0.0246(8) Uani 1 1 d .
C36 C 1.0069(3) 0.5844(2) 0.1067(2) 0.0290(8) Uani 1 1 d .
H36 H 1.0789 0.5752 0.1396 0.035 Uiso 1 1 calc R
C37 C 1.0251(4) 0.6322(2) 0.0413(2) 0.0323(9) Uani 1 1 d .
H37 H 1.1086 0.6555 0.0312 0.039 Uiso 1 1 calc R
C38 C 0.8670(3) 0.4993(2) 0.1966(2) 0.0259(8) Uani 1 1 d .
C39 C 0.7943(3) 0.4112(2) 0.1787(2) 0.0298(8) Uani 1 1 d .
H39 H 0.7515 0.3866 0.1230 0.036 Uiso 1 1 calc R
C40 C 0.7840(3) 0.3594(3) 0.2417(3) 0.0356(9) Uani 1 1 d .
H40 H 0.7334 0.3011 0.2288 0.043 Uiso 1 1 calc R
C41 C 0.8494(4) 0.3947(3) 0.3239(3) 0.0427(10) Uani 1 1 d .
H41 H 0.8438 0.3596 0.3662 0.051 Uiso 1 1 calc R
C42 C 0.9230(4) 0.4817(3) 0.3438(3) 0.0383(10) Uani 1 1 d .
H42 H 0.9677 0.5048 0.3991 0.046 Uiso 1 1 calc R
C43 C 0.9301(3) 0.5349(2) 0.2810(2) 0.0285(8) Uani 1 1 d .
C44 C 0.9973(4) 0.6337(3) 0.3088(2) 0.0311(8) Uani 1 1 d .
C45 C 0.9194(5) 0.9005(4) 0.1438(4) 0.090(2) Uani 1 1 d .
H45 H 0.8470 0.8820 0.1714 0.108 Uiso 1 1 calc R
C46 C 0.9033(5) 0.9450(5) 0.0760(4) 0.097(2) Uani 1 1 d .
H46 H 0.8206 0.9546 0.0581 0.117 Uiso 1 1 calc R
C47 C 1.0065(4) 0.9744(3) 0.0358(3) 0.0474(11) Uani 1 1 d .
C48 C 1.1255(5) 0.9578(4) 0.0644(3) 0.0716(16) Uani 1 1 d .
H48 H 1.1997 0.9773 0.0391 0.086 Uiso 1 1 calc R
C49 C 1.1339(5) 0.9116(4) 0.1313(3) 0.0678(15) Uani 1 1 d .
H49 H 1.2152 0.8997 0.1493 0.081 Uiso 1 1 calc R
N1 N 1.0340(3) 0.8837(2) 0.1705(2) 0.0440(9) Uani 1 1 d .
O2 O 0.9086(2) 0.78976(17) 0.47094(17) 0.0343(6) Uani 1 1 d .
O1 O 0.9806(2) 0.68690(18) 0.53537(17) 0.0354(6) Uani 1 1 d .
O3 O 0.4310(2) 0.79028(17) 0.42900(17) 0.0372(6) Uani 1 1 d .
O4 O 0.3257(2) 0.76635(16) 0.54456(16) 0.0282(6) Uani 1 1 d .
O6 O 0.3712(3) 0.0566(2) 0.7608(2) 0.0584(8) Uani 1 1 d .
O5 O 0.5641(2) 0.12583(17) 0.73917(16) 0.0356(6) Uani 1 1 d .
O7 O 0.5932(2) 0.53413(19) 0.6461(2) 0.0477(8) Uani 1 1 d .
O8 O 1.1233(2) 0.89817(17) -0.37655(16) 0.0333(6) Uani 1 1 d .
O9 O 1.2119(2) 0.85822(17) -0.26202(17) 0.0337(6) Uani 1 1 d .
O10 O 0.6488(3) 0.93627(18) -0.36618(17) 0.0409(7) Uani 1 1 d .
O11 O 0.5323(2) 0.87546(19) -0.27298(18) 0.0416(7) Uani 1 1 d .
O12 O 0.9396(2) 0.69289(17) 0.28126(17) 0.0373(6) Uani 1 1 d .
O13 O 1.1012(3) 0.65293(18) 0.35695(17) 0.0409(7) Uani 1 1 d .
O14 O 0.8374(2) 0.73181(19) -0.10948(18) 0.0419(7) Uani 1 1 d .
O15 O 1.1797(2) 0.88660(16) 0.40550(16) 0.0246(5) Uani 1 1 d D
H15O H 1.143(3) 0.9275(19) 0.434(2) 0.037 Uiso 1 1 d D
O16 O 1.3945(2) 0.99524(16) 0.55743(16) 0.0263(5) Uani 1 1 d D
H16O H 1.352(3) 1.0386(18) 0.572(2) 0.039 Uiso 1 1 d D
O1W O 1.2289(3) 0.7483(2) 0.23195(19) 0.0505(7) Uani 1 1 d .
H1WA H 1.2410 0.7105 0.2640 0.076 Uiso 1 1 d R
H1WB H 1.2985 0.7864 0.2372 0.076 Uiso 1 1 d R
O2W O 0.8628(3) 0.8845(2) 0.3409(2) 0.0711(10) Uani 1 1 d .
H2WA H 0.8622 0.8393 0.3659 0.107 Uiso 1 1 d R
H2WB H 0.9017 0.9331 0.3769 0.107 Uiso 1 1 d R
O3W O 0.0000 0.0000 0.5000 0.135(3) Uani 1 2 d S
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
O4 Cd1 O15 103.86(8) 1_655 .
O4 Cd1 O1 108.10(8) 1_655 .
O15 Cd1 O1 147.35(8) . .
O4 Cd1 O13 104.98(9) 1_655 .
O15 Cd1 O13 94.41(9) . .
O1 Cd1 O13 83.81(10) . .
O4 Cd1 O2 158.01(9) 1_655 .
O15 Cd1 O2 91.26(8) . .
O1 Cd1 O2 56.19(8) . .
O13 Cd1 O2 89.40(9) . .
O4 Cd1 O8 83.20(8) 1_655 1_556
O15 Cd1 O8 92.05(8) . 1_556
O1 Cd1 O8 85.29(9) . 1_556
O13 Cd1 O8 168.00(9) . 1_556
O2 Cd1 O8 80.35(8) . 1_556
O4 Cd1 C7 134.61(10) 1_655 .
O15 Cd1 C7 119.30(9) . .
O1 Cd1 C7 28.11(9) . .
O13 Cd1 C7 86.06(10) . .
O2 Cd1 C7 28.08(9) . .
O8 Cd1 C7 81.95(9) 1_556 .
O4 Cd1 Cd2 130.31(6) 1_655 .
O15 Cd1 Cd2 39.30(6) . .
O1 Cd1 Cd2 116.59(6) . .
O13 Cd1 Cd2 61.57(6) . .
O2 Cd1 Cd2 71.12(6) . .
O8 Cd1 Cd2 119.81(5) 1_556 .
C7 Cd1 Cd2 93.97(7) . .
O12 Cd2 O15 116.99(9) . .
O12 Cd2 N1 117.27(11) . .
O15 Cd2 N1 125.64(11) . .
O12 Cd2 O1W 91.91(10) . .
O15 Cd2 O1W 87.77(9) . .
N1 Cd2 O1W 93.31(12) . .
O12 Cd2 O2W 81.98(11) . .
O15 Cd2 O2W 94.84(11) . .
N1 Cd2 O2W 89.66(12) . .
O1W Cd2 O2W 173.89(10) . .
O12 Cd2 Cd1 75.90(7) . .
O15 Cd2 Cd1 41.12(6) . .
N1 Cd2 Cd1 166.73(9) . .
O1W Cd2 Cd1 87.53(7) . .
O2W Cd2 Cd1 90.81(8) . .
O16 Cd3 O10 87.63(9) 2_876 2_775
O16 Cd3 O15 166.05(9) 2_876 .
O10 Cd3 O15 88.63(9) 2_775 .
O16 Cd3 O3 97.41(8) 2_876 1_655
O10 Cd3 O3 170.82(9) 2_775 1_655
O15 Cd3 O3 88.21(8) . 1_655
O16 Cd3 O16 79.26(10) 2_876 .
O10 Cd3 O16 95.68(9) 2_775 .
O15 Cd3 O16 87.74(8) . .
O3 Cd3 O16 92.81(8) 1_655 .
O16 Cd3 O5 92.16(9) 2_876 2_766
O10 Cd3 O5 86.39(9) 2_775 2_766
O15 Cd3 O5 101.02(9) . 2_766
O3 Cd3 O5 85.75(9) 1_655 2_766
O16 Cd3 O5 171.06(8) . 2_766
O11 Cd4 O16 120.59(9) 1_656 .
O11 Cd4 O9 97.19(9) 1_656 1_556
O16 Cd4 O9 142.12(8) . 1_556
O11 Cd4 O6 94.52(11) 1_656 1_665
O16 Cd4 O6 87.41(10) . 1_665
O9 Cd4 O6 86.83(10) 1_556 1_665
O11 Cd4 O4 94.15(9) 1_656 1_655
O16 Cd4 O4 90.17(8) . 1_655
O9 Cd4 O4 89.79(9) 1_556 1_655
O6 Cd4 O4 171.02(9) 1_665 1_655
O11 Cd4 O8 150.01(9) 1_656 1_556
O16 Cd4 O8 88.59(8) . 1_556
O9 Cd4 O8 54.49(8) 1_556 1_556
O6 Cd4 O8 93.50(9) 1_665 1_556
O4 Cd4 O8 77.79(8) 1_655 1_556
O11 Cd4 C29 123.91(10) 1_656 1_556
O16 Cd4 C29 115.49(9) . 1_556
O9 Cd4 C29 27.01(8) 1_556 1_556
O6 Cd4 C29 88.84(10) 1_665 1_556
O4 Cd4 C29 84.39(9) 1_655 1_556
O8 Cd4 C29 27.54(8) 1_556 1_556
C6 C1 C2 119.9(3) . .
C6 C1 C7 120.3(3) . .
C2 C1 C7 119.8(3) . .
C3 C2 C1 120.3(3) . .
C2 C3 C4 120.6(3) . .
C2 C3 C8 119.1(3) . .
C4 C3 C8 120.3(3) . .
C5 C4 C3 118.8(3) . .
O7 C5 C6 115.6(3) . .
O7 C5 C4 124.2(3) . .
C6 C5 C4 120.3(3) . .
C1 C6 C5 120.1(3) . .
O1 C7 O2 121.5(3) . .
O1 C7 C1 119.1(3) . .
O2 C7 C1 119.4(3) . .
O1 C7 Cd1 58.02(17) . .
O2 C7 Cd1 63.48(18) . .
C1 C7 Cd1 177.1(2) . .
O3 C8 O4 124.6(3) . .
O3 C8 C3 117.9(3) . .
O4 C8 C3 117.5(3) . .
O7 C9 C10 108.9(3) . .
C15 C10 C11 118.9(3) . .
C15 C10 C9 120.4(3) . .
C11 C10 C9 120.6(3) . .
C10 C11 C12 120.0(3) . .
C13 C12 C11 121.0(3) . .
C12 C13 C14 118.3(3) . .
C12 C13 C16 121.1(3) . .
C14 C13 C16 120.5(3) . .
C15 C14 C13 120.4(3) . .
C10 C15 C14 121.4(3) . .
C17 C16 C21 117.9(3) . .
C17 C16 C13 118.9(3) . .
C21 C16 C13 123.1(3) . .
C18 C17 C16 122.3(4) . .
C17 C18 C19 119.2(4) . .
C20 C19 C18 119.9(4) . .
C19 C20 C21 121.2(4) . .
C20 C21 C16 119.4(4) . .
C20 C21 C22 117.0(3) . .
C16 C21 C22 123.6(3) . .
O6 C22 O5 125.1(4) . .
O6 C22 C21 116.7(3) . .
O5 C22 C21 118.2(3) . .
C24 C23 C28 119.9(3) . .
C24 C23 C29 121.7(3) . .
C28 C23 C29 118.4(3) . .
C25 C24 C23 120.0(3) . .
C24 C25 C26 120.2(3) . .
C24 C25 C30 120.0(3) . .
C26 C25 C30 119.8(3) . .
C27 C26 C25 119.6(3) . .
C28 C27 O14 124.1(3) . .
C28 C27 C26 120.2(3) . .
O14 C27 C26 115.7(3) . .
C27 C28 C23 120.1(3) . .
O9 C29 O8 121.5(3) . .
O9 C29 C23 118.0(3) . .
O8 C29 C23 120.5(3) . .
O9 C29 Cd4 54.45(16) . 1_554
O8 C29 Cd4 67.23(18) . 1_554
C23 C29 Cd4 170.8(2) . 1_554
O10 C30 O11 124.3(3) . .
O10 C30 C25 118.1(3) . .
O11 C30 C25 117.5(3) . .
O14 C31 C32 111.2(3) . .
C33 C32 C37 118.8(3) . .
C33 C32 C31 124.2(3) . .
C37 C32 C31 116.9(3) . .
C32 C33 C34 121.2(3) . .
C33 C34 C35 120.7(3) . .
C34 C35 C36 117.6(3) . .
C34 C35 C38 122.2(3) . .
C36 C35 C38 120.2(3) . .
C37 C36 C35 121.6(3) . .
C36 C37 C32 120.2(3) . .
C39 C38 C43 118.1(3) . .
C39 C38 C35 119.7(3) . .
C43 C38 C35 122.1(3) . .
C40 C39 C38 121.6(3) . .
C41 C40 C39 119.5(4) . .
C42 C41 C40 120.5(3) . .
C41 C42 C43 119.8(3) . .
C42 C43 C38 120.4(3) . .
C42 C43 C44 118.2(3) . .
C38 C43 C44 121.2(3) . .
O13 C44 O12 124.6(4) . .
O13 C44 C43 120.4(3) . .
O12 C44 C43 115.0(3) . .
N1 C45 C46 122.1(5) . .
C47 C46 C45 120.5(4) . .
C46 C47 C48 117.3(4) . .
C46 C47 C47 122.1(5) . 2_775
C48 C47 C47 120.6(6) . 2_775
C47 C48 C49 119.0(5) . .
N1 C49 C48 123.6(4) . .
C49 N1 C45 117.5(4) . .
C49 N1 Cd2 121.7(3) . .
C45 N1 Cd2 120.6(3) . .
C7 O2 Cd1 88.44(19) . .
C7 O1 Cd1 93.9(2) . .
C8 O3 Cd3 129.3(2) . 1_455
C8 O4 Cd1 117.8(2) . 1_455
C8 O4 Cd4 110.5(2) . 1_455
Cd1 O4 Cd4 101.58(8) 1_455 1_455
C22 O6 Cd4 123.2(3) . 1_445
C22 O5 Cd3 134.7(2) . 2_766
C5 O7 C9 118.2(2) . .
C29 O8 Cd1 117.2(2) . 1_554
C29 O8 Cd4 85.22(18) . 1_554
Cd1 O8 Cd4 92.15(8) 1_554 1_554
C29 O9 Cd4 98.5(2) . 1_554
C30 O10 Cd3 143.4(2) . 2_775
C30 O11 Cd4 113.0(2) . 1_454
C44 O12 Cd2 115.3(2) . .
C44 O13 Cd1 122.2(2) . .
C27 O14 C31 115.3(3) . .
Cd2 O15 Cd1 99.58(9) . .
Cd2 O15 Cd3 123.91(11) . .
Cd1 O15 Cd3 112.12(8) . .
Cd4 O16 Cd3 102.64(8) . 2_876
Cd4 O16 Cd3 126.27(10) . .
Cd3 O16 Cd3 100.74(9) 2_876 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.208(2) 1_655
Cd1 O15 2.254(2) .
Cd1 O1 2.270(2) .
Cd1 O13 2.333(3) .
Cd1 O2 2.390(2) .
Cd1 O8 2.534(3) 1_556
Cd1 C7 2.670(4) .
Cd1 Cd2 3.3805(4) .
Cd2 O12 2.135(2) .
Cd2 O15 2.172(2) .
Cd2 N1 2.201(3) .
Cd2 O1W 2.315(3) .
Cd2 O2W 2.435(3) .
Cd3 O16 2.272(2) 2_876
Cd3 O10 2.284(2) 2_775
Cd3 O15 2.282(2) .
Cd3 O3 2.286(2) 1_655
Cd3 O16 2.297(3) .
Cd3 O5 2.349(3) 2_766
Cd4 O11 2.187(2) 1_656
Cd4 O16 2.221(2) .
Cd4 O9 2.252(2) 1_556
Cd4 O6 2.306(3) 1_665
Cd4 O4 2.496(2) 1_655
Cd4 O8 2.533(2) 1_556
Cd4 C29 2.737(3) 1_556
C1 C6 1.379(5) .
C1 C2 1.384(4) .
C1 C7 1.492(5) .
C2 C3 1.372(5) .
C3 C4 1.396(5) .
C3 C8 1.503(4) .
C4 C5 1.392(4) .
C5 O7 1.369(4) .
C5 C6 1.387(5) .
C7 O1 1.261(4) .
C7 O2 1.257(4) .
C8 O3 1.244(4) .
C8 O4 1.275(4) .
C9 O7 1.401(4) .
C9 C10 1.510(5) .
C10 C15 1.369(5) .
C10 C11 1.383(5) .
C11 C12 1.393(5) .
C12 C13 1.378(5) .
C13 C14 1.391(5) .
C13 C16 1.491(4) .
C14 C15 1.377(5) .
C16 C17 1.393(5) .
C16 C21 1.394(5) .
C17 C18 1.372(5) .
C18 C19 1.377(6) .
C19 C20 1.371(6) .
C20 C21 1.394(5) .
C21 C22 1.513(5) .
C22 O6 1.244(4) .
C22 O5 1.256(4) .
C23 C24 1.383(4) .
C23 C28 1.390(4) .
C23 C29 1.494(5) .
C24 C25 1.382(5) .
C25 C26 1.389(5) .
C25 C30 1.507(4) .
C26 C27 1.388(4) .
C27 C28 1.376(5) .
C27 O14 1.385(4) .
C29 O9 1.257(4) .
C29 O8 1.270(4) .
C29 Cd4 2.737(3) 1_554
C30 O10 1.249(4) .
C30 O11 1.257(4) .
C31 O14 1.425(4) .
C31 C32 1.509(5) .
C32 C33 1.371(5) .
C32 C37 1.387(5) .
C33 C34 1.385(5) .
C34 C35 1.389(4) .
C35 C36 1.391(5) .
C35 C38 1.491(4) .
C36 C37 1.378(5) .
C38 C39 1.389(5) .
C38 C43 1.400(5) .
C39 C40 1.382(5) .
C40 C41 1.380(6) .
C41 C42 1.380(5) .
C42 C43 1.392(5) .
C43 C44 1.503(5) .
C44 O13 1.250(4) .
C44 O12 1.264(4) .
C45 N1 1.316(6) .
C45 C46 1.384(6) .
C46 C47 1.347(7) .
C47 C48 1.366(6) .
C47 C47 1.500(7) 2_775
C48 C49 1.379(6) .
C49 N1 1.305(6) .
O3 Cd3 2.286(2) 1_455
O4 Cd1 2.208(2) 1_455
O4 Cd4 2.496(2) 1_455
O6 Cd4 2.306(3) 1_445
O5 Cd3 2.349(3) 2_766
O8 Cd1 2.534(3) 1_554
O8 Cd4 2.533(2) 1_554
O9 Cd4 2.252(2) 1_554
O10 Cd3 2.284(2) 2_775
O11 Cd4 2.187(2) 1_454
O16 Cd3 2.272(2) 2_876
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
O1W H1WA O13 0.85 2.33 2.939(4) 129.1
O2W H2WA O2 0.85 2.01 2.777(4) 150.3
O2W H2WA O12 0.85 2.52 3.007(4) 117.2
