##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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##############################################################################
                                             
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2005-02-14
_journal_date_accepted     2005-02-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      4
_journal_page_first     m632
_journal_page_last     m634
_journal_paper_category     EM
_publ_contact_author_name
; Dr. Sema Öztürk Yıldırım
;
_publ_contact_author_address
; Department of Physics
  Faculty of Arts and Sciences
  Erciyes University
  38039 Kayseri
  Turkey
;
_publ_contact_author_email     ozturk@erciyes.edu.tr
_publ_contact_author_fax     '+90-352-4374933'
_publ_contact_author_phone     '+90-352-4374901 ext. 33118'
_publ_section_title
;
Poly[[triaquacadmium(II)-μ₃-lactato] dilactatoboron(1-)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mehmet Akkurt'
; ?
;
;
Department of Physics
Faculty of Arts and Sciences
Erciyes University
TR-38039 Kayseri
Turkey
;
    'Sema Öztürk Yıldırım'
; ?
;
;
Department of Physics
Faculty of Arts and Sciences
Erciyes University
TR-38039 Kayseri
Turkey
;
    'Jayaraman Ramajothi'
;?
;
;
Department of Physics
Bharathidasan University
Tiruchirappalli 620 024
Tamil Nadu
India
;
    'Orhan Büyükgüngör'
;?
;
;
Department of Physics
Ondokuz Mayıs University
55139 Samsun
Turkey
;
    'Sivasubramanian Dhanuskodi'
;?
;
;
Department of Physics
Bharathidasan University
Tiruchirappalli 620 024
Tamil Nadu
India
;
data_I
_chemical_name_systematic
;
Poly[[triaquacadmium(II)-μ₃-lactato] dilactatoboron(1-)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C3 H11 Cd O6, C6 H8 B O6'
_chemical_formula_sum     'C9 H19 B Cd O12'
_chemical_formula_structural     ?
_chemical_formula_iupac     '[Cd (C3 H5 O3) (H2 O)3] (C6 H8 B O6)'
_chemical_formula_weight     442.46
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,-y,1/2+z
    3 1/2+x,1/2-y,-z
    4 -x,1/2+y,1/2-z
_cell_length_a     8.424(5)
_cell_length_b     10.184(5)
_cell_length_c     20.943(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1796.7(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     21782
_cell_measurement_theta_min     1.94
_cell_measurement_theta_max     27.14
_cell_measurement_temperature     293
_cell_special_details
; ?
;
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.39
_exptl_crystal_size_min     0.29
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.636
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     888
_exptl_absorpt_coefficient_mu     1.267
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_correction_T_min     0.605
_exptl_absorpt_correction_T_max     0.710
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'plane graphite'
_diffrn_measurement_device_type     'Stoe IPDS-II'
_diffrn_measurement_device     '2-circle goniometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     23149
_diffrn_reflns_av_R_equivalents     0.0480
_diffrn_reflns_av_sigmaI/netI     0.0314
_diffrn_reflns_theta_min     1.94
_diffrn_reflns_theta_max     27.18
_diffrn_reflns_theta_full     27.18
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_reflns_reduction_process
; ?
;
_refine_special_details
;
 Refinement on F^2 for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F^2, conventional R-factors R are based
 on F, with F set to zero for negative F^2. The
 observed criterion of F^2 > 2sigma(F^2) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F^2 are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_reflns_number_total     3908
_reflns_number_gt     3314
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0311
_refine_ls_R_factor_gt     0.0241
_refine_ls_wR_factor_gt     0.0505
_refine_ls_wR_factor_ref     0.0518
_refine_ls_goodness_of_fit_ref     0.933
_refine_ls_restrained_S_all     0.933
_refine_ls_number_reflns     3908
_refine_ls_number_parameters     237
_refine_ls_number_restraints     2
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0308P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'geom'
_atom_sites_solution_primary     'direct'
_atom_sites_solution_secondary     'difmap'
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.415
_refine_diff_density_min     -0.332
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0266(7)
_refine_ls_extinction_expression
                                  'FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^'
_refine_ls_abs_structure_details     'Flack H.D. (1983), 1622 Freidel pairs'
_refine_ls_abs_structure_Flack     -0.01(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    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'
    B B 0.0013 0.0007 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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_type_symbol
    Cd1 0.39565(3) 1.16592(2) 0.476220(10)
                                         0.04700(10)
                                                   Uani . . 1.000 Cd
    O7 0.5386(3) 1.0173(3) 0.41388(14) 0.0723(10) Uani . . 1.000 O
    O8 0.9068(3) 1.1581(3) 0.45130(12) 0.0772(9) Uani . . 1.000 O
    O9 0.6659(2) 1.20439(19) 0.47974(10) 0.0512(6) Uani . . 1.000 O
    O10 0.3992(5) 1.0190(3) 0.55945(13) 0.0755(10) Uani . . 1.000 O
    O11 0.3919(5) 1.3086(3) 0.39172(15) 0.0780(11) Uani . . 1.000 O
    O12 0.1930(3) 1.0494(3) 0.43437(13) 0.0612(9) Uani . . 1.000 O
    C7 0.7602(5) 1.0274(5) 0.34145(19) 0.0840(16) Uani . . 1.000 C
    C8 0.7050(3) 1.0202(3) 0.40946(14) 0.0459(9) Uani . . 1.000 C
    C9 0.7612(3) 1.1352(3) 0.44931(15) 0.0472(10) Uani . . 1.000 C
    O1 0.1921(4) 0.5246(3) 0.3802(2) 0.1280(19) Uani . . 1.000 O
    O2 0.1833(3) 0.7044(2) 0.32076(16) 0.0793(10) Uani . . 1.000 O
    O3 0.4110(3) 0.80902(18) 0.35640(10) 0.0570(7) Uani . . 1.000 O
    O4 0.3233(3) 0.9322(3) 0.15389(12) 0.0770(10) Uani . . 1.000 O
    O5 0.3489(3) 0.8163(2) 0.24304(10) 0.0616(8) Uani . . 1.000 O
    O6 0.2017(3) 0.9432(2) 0.31277(11) 0.0610(8) Uani . . 1.000 O
    C1 0.4208(9) 0.6934(6) 0.4566(2) 0.137(3) Uani . . 1.000 C
    C2 0.4039(5) 0.6836(3) 0.38512(17) 0.0680(11) Uani . . 1.000 C
    C3 0.2487(5) 0.6289(4) 0.3620(3) 0.0787(16) Uani . . 1.000 C
    C4 0.2292(7) 1.1406(4) 0.2499(2) 0.100(2) Uani . . 1.000 C
    C5 0.1861(4) 0.9968(4) 0.25099(15) 0.0615(11) Uani . . 1.000 C
    C6 0.2925(4) 0.9128(4) 0.21004(16) 0.0577(11) Uani . . 1.000 C
    B1 0.2865(4) 0.8221(4) 0.31003(17) 0.0538(11) Uani . . 1.000 B
    H7 0.485(5) 0.959(4) 0.396(2) 0.091(16) Uiso . . 1.000 H
    H7A 0.72170 0.95240 0.31840 0.1260 Uiso calc R 1.000 H
    H7B 0.87420 1.02830 0.34030 0.1260 Uiso calc R 1.000 H
    H7C 0.72020 1.10610 0.32210 0.1260 Uiso calc R 1.000 H
    H8 0.74680 0.93930 0.42840 0.0550 Uiso calc R 1.000 H
    H101 0.355(9) 1.042(5) 0.5928(15) 0.19(4) Uiso . . 1.000 H
    H102 0.483(5) 1.003(4) 0.5767(19) 0.068(12) Uiso . . 1.000 H
    H111 0.328(5) 1.370(4) 0.397(2) 0.072(14) Uiso . . 1.000 H
    H112 0.471(5) 1.334(5) 0.3808(19) 0.068(13) Uiso . . 1.000 H
    H121 0.207(6) 1.031(5) 0.397(3) 0.11(2) Uiso . . 1.000 H
    H122 0.102(6) 1.090(4) 0.435(2) 0.089(14) Uiso . . 1.000 H
    H1A 0.52350 0.72820 0.46690 0.2050 Uiso calc R 1.000 H
    H1B 0.40950 0.60770 0.47520 0.2050 Uiso calc R 1.000 H
    H1C 0.34000 0.75050 0.47320 0.2050 Uiso calc R 1.000 H
    H2 0.49050 0.62950 0.36830 0.0810 Uiso calc R 1.000 H
    H4A 0.15700 1.18870 0.27650 0.1500 Uiso calc R 1.000 H
    H4B 0.22270 1.17290 0.20690 0.1500 Uiso calc R 1.000 H
    H4C 0.33550 1.15170 0.26560 0.1500 Uiso calc R 1.000 H
    H5 0.07600 0.98650 0.23670 0.0740 Uiso calc R 1.000 H
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd1 O7 . . 2.334(3) yes
    Cd1 O9 . . 2.311(2) yes
    Cd1 O10 . . 2.297(3) yes
    Cd1 O11 . . 2.290(3) yes
    Cd1 O12 . . 2.256(3) yes
    Cd1 O8 . 3_476 2.351(3) yes
    Cd1 O9 . 3_476 2.518(2) yes
    O7 C8 . . 1.405(4) no
    O8 C9 . . 1.249(4) no
    O9 C9 . . 1.244(4) no
    O7 H7 . . 0.84(4) no
    O10 H101 . . 0.83(4) no
    O10 H102 . . 0.81(4) no
    O11 H112 . . 0.75(4) no
    O11 H111 . . 0.83(4) no
    O12 H122 . . 0.87(5) no
    O12 H121 . . 0.81(6) no
    O1 C3 . . 1.225(5) no
    O2 C3 . . 1.281(6) no
    O2 B1 . . 1.498(5) yes
    O3 C2 . . 1.413(4) no
    O3 B1 . . 1.436(4) yes
    O4 C6 . . 1.220(4) no
    O5 C6 . . 1.292(4) no
    O5 B1 . . 1.499(4) yes
    O6 B1 . . 1.426(5) yes
    O6 C5 . . 1.410(4) no
    C7 C8 . . 1.500(5) no
    C8 C9 . . 1.514(4) no
    C7 H7A . . 0.9600 no
    C7 H7B . . 0.9600 no
    C7 H7C . . 0.9600 no
    C8 H8 . . 0.9800 no
    C1 C2 . . 1.507(6) no
    C2 C3 . . 1.501(6) no
    C4 C5 . . 1.509(6) no
    C5 C6 . . 1.507(5) no
    C1 H1A . . 0.9600 no
    C1 H1B . . 0.9600 no
    C1 H1C . . 0.9600 no
    C2 H2 . . 0.9800 no
    C4 H4A . . 0.9600 no
    C4 H4B . . 0.9600 no
    C4 H4C . . 0.9600 no
    C5 H5 . . 0.9800 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Cd1 O8 4.152(4) . 1_455 no
    Cd1 H122 3.56(4) . 3_576 no
    O1 O11 2.780(5) . 1_545 no
    O1 O10 2.808(6) . 3_466 no
    O2 O3 2.318(4) . . no
    O3 O7 2.665(4) . . no
    O3 O2 2.318(4) . . no
    O4 O10 2.770(5) . 2_574 no
    O4 O11 2.873(5) . 4_645 no
    O5 O6 2.311(3) . . no
    O6 O12 2.768(4) . . no
    O6 O5 2.311(3) . . no
    O7 C9 2.347(4) . . no
    O7 O3 2.665(4) . . no
    O7 O12 2.961(4) . . no
    O7 O9 2.585(4) . . no
    O8 Cd1 4.152(4) . 1_655 no
    O8 O12 2.677(4) . 1_655 no
    O8 O9 2.968(4) . 3_576 no
    O9 O7 2.585(4) . . no
    O9 C8 2.407(4) . . no
    O9 O11 3.139(5) . . no
    O9 O8 2.968(4) . 3_476 no
    O9 O12 3.094(4) . 3_576 no
    O10 O4 2.770(5) . 2_575 no
    O10 O12 3.158(5) . . no
    O10 O1 2.808(6) . 3_566 no
    O11 O9 3.139(5) . . no
    O11 O4 2.873(5) . 4_655 no
    O11 O1 2.780(5) . 1_565 no
    O12 O10 3.158(5) . . no
    O12 O6 2.768(4) . . no
    O12 O8 2.677(4) . 1_455 no
    O12 O9 3.094(4) . 3_476 no
    O12 O7 2.961(4) . . no
    O1 H102 2.00(4) . 3_466 no
    O1 H1B 2.8300 . . no
    O1 H111 1.98(4) . 1_545 no
    O3 H7 1.85(4) . . no
    O4 H112 2.13(4) . 4_645 no
    O4 H101 1.99(6) . 2_574 no
    O4 H4B 2.8200 . . no
    O4 H2 2.5900 . 4_655 no
    O5 H7C 2.6000 . 4_645 no
    O6 H121 1.98(6) . . no
    O7 H121 2.82(5) . . no
    O8 H7B 2.6900 . . no
    O8 H122 1.82(5) . 1_655 no
    O9 H122 2.80(4) . 3_576 no
    O12 H7 2.75(4) . . no
    C1 H7 3.04(4) . . no
    C2 H7 2.90(4) . . no
    C3 H102 2.91(4) . 3_466 no
    C3 H111 2.82(4) . 1_545 no
    C5 H121 3.08(6) . . no
    C6 H101 2.79(4) . 2_574 no
    C6 H112 2.87(4) . 4_645 no
    C9 H122 2.92(5) . 1_655 no
    B1 H7 2.83(4) . . no
    B1 H121 2.88(6) . . no
    H1B H8 2.4900 . 3_466 no
    H1B O1 2.8300 . . no
    H2 O4 2.5900 . 4_645 no
    H4B O4 2.8200 . . no
    H7 C2 2.90(4) . . no
    H7 O3 1.85(4) . . no
    H7 C1 3.04(4) . . no
    H7 H121 2.45(7) . . no
    H7 B1 2.83(4) . . no
    H7 H7A 2.5700 . . no
    H7A H7 2.5700 . . no
    H7B O8 2.6900 . . no
    H7C O5 2.6000 . 4_655 no
    H8 H1B 2.4900 . 3_566 no
    H101 C6 2.79(5) . 2_575 no
    H101 O4 1.99(6) . 2_575 no
    H102 C3 2.91(4) . 3_566 no
    H102 O1 2.00(4) . 3_566 no
    H111 O1 1.98(4) . 1_565 no
    H111 C3 2.82(4) . 1_565 no
    H112 C6 2.87(4) . 4_655 no
    H112 O4 2.13(4) . 4_655 no
    H121 B1 2.88(6) . . no
    H121 H7 2.45(7) . . no
    H121 O6 1.98(6) . . no
    H121 C5 3.08(6) . . no
    H122 Cd1 3.56(4) . 3_476 no
    H122 O8 1.82(5) . 1_455 no
    H122 C9 2.92(5) . 1_455 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O7 Cd1 O9 . . . 67.64(8) yes
    O7 Cd1 O10 . . . 89.73(11) yes
    O7 Cd1 O11 . . . 89.22(11) yes
    O7 Cd1 O12 . . . 80.33(10) yes
    O7 Cd1 O8 . . 3_476 146.64(9) yes
    O7 Cd1 O9 . . 3_476 160.35(8) yes
    O9 Cd1 O10 . . . 94.21(12) yes
    O9 Cd1 O11 . . . 86.03(12) yes
    O9 Cd1 O12 . . . 147.87(9) yes
    O8 Cd1 O9 3_476 . . 79.09(8) yes
    O9 Cd1 O9 . . 3_476 131.03(7) yes
    O10 Cd1 O11 . . . 178.75(11) yes
    O10 Cd1 O12 . . . 87.83(12) yes
    O8 Cd1 O10 3_476 . . 90.35(10) yes
    O9 Cd1 O10 3_476 . . 94.23(10) yes
    O11 Cd1 O12 . . . 91.32(12) yes
    O8 Cd1 O11 3_476 . . 90.91(10) yes
    O9 Cd1 O11 3_476 . . 86.54(11) yes
    O8 Cd1 O12 3_476 . . 133.01(9) yes
    O9 Cd1 O12 3_476 . . 80.60(8) yes
    O8 Cd1 O9 3_476 . 3_476 52.72(8) yes
    Cd1 O7 C8 . . . 122.6(2) no
    Cd1 O8 C9 3_576 . . 97.2(2) no
    Cd1 O9 C9 . . . 121.56(18) no
    Cd1 O9 Cd1 . . 3_576 149.06(9) no
    Cd1 O9 C9 3_576 . . 89.35(15) no
    C8 O7 H7 . . . 122(3) no
    Cd1 O7 H7 . . . 116(3) no
    Cd1 O10 H101 . . . 117(3) no
    Cd1 O10 H102 . . . 119(3) no
    H101 O10 H102 . . . 94(6) no
    Cd1 O11 H111 . . . 113(3) no
    Cd1 O11 H112 . . . 116(3) no
    H111 O11 H112 . . . 111(5) no
    H121 O12 H122 . . . 105(5) no
    Cd1 O12 H122 . . . 114(3) no
    Cd1 O12 H121 . . . 113(4) no
    C3 O2 B1 . . . 109.4(3) no
    C2 O3 B1 . . . 109.9(3) no
    C6 O5 B1 . . . 110.0(3) no
    C5 O6 B1 . . . 110.1(3) no
    O7 C8 C9 . . . 107.0(2) no
    O7 C8 C7 . . . 111.9(3) no
    C7 C8 C9 . . . 112.9(3) no
    O8 C9 C8 . . . 118.0(3) no
    O8 C9 O9 . . . 120.7(3) no
    O9 C9 C8 . . . 121.3(2) no
    C8 C7 H7A . . . 110.00 no
    C8 C7 H7B . . . 110.00 no
    C8 C7 H7C . . . 109.00 no
    H7A C7 H7B . . . 109.00 no
    H7A C7 H7C . . . 109.00 no
    H7B C7 H7C . . . 109.00 no
    C7 C8 H8 . . . 108.00 no
    C9 C8 H8 . . . 108.00 no
    O7 C8 H8 . . . 108.00 no
    O3 C2 C1 . . . 111.0(3) no
    O3 C2 C3 . . . 103.6(3) no
    C1 C2 C3 . . . 115.3(4) no
    O1 C3 O2 . . . 124.3(4) no
    O1 C3 C2 . . . 124.1(4) no
    O2 C3 C2 . . . 111.7(3) no
    O6 C5 C4 . . . 111.5(3) no
    O6 C5 C6 . . . 104.3(3) no
    C4 C5 C6 . . . 113.5(3) no
    O4 C6 O5 . . . 124.1(3) no
    O4 C6 C5 . . . 125.7(3) no
    O5 C6 C5 . . . 110.3(3) no
    C2 C1 H1B . . . 109.00 no
    C2 C1 H1C . . . 109.00 no
    H1A C1 H1B . . . 110.00 no
    H1A C1 H1C . . . 110.00 no
    H1B C1 H1C . . . 109.00 no
    C2 C1 H1A . . . 109.00 no
    O3 C2 H2 . . . 109.00 no
    C3 C2 H2 . . . 109.00 no
    C1 C2 H2 . . . 109.00 no
    C5 C4 H4B . . . 109.00 no
    C5 C4 H4C . . . 109.00 no
    H4A C4 H4C . . . 109.00 no
    H4B C4 H4C . . . 110.00 no
    H4A C4 H4B . . . 109.00 no
    C5 C4 H4A . . . 110.00 no
    C4 C5 H5 . . . 109.00 no
    C6 C5 H5 . . . 109.00 no
    O6 C5 H5 . . . 109.00 no
    O2 B1 O6 . . . 113.3(3) yes
    O3 B1 O6 . . . 114.8(3) yes
    O5 B1 O6 . . . 104.3(3) yes
    O3 B1 O5 . . . 111.9(3) yes
    O2 B1 O3 . . . 104.4(3) yes
    O2 B1 O5 . . . 108.2(3) 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_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O9 Cd1 O7 C8 . . . . 1.0(2) no
    O10 Cd1 O7 C8 . . . . -93.6(3) no
    O11 Cd1 O7 C8 . . . . 87.1(3) no
    O12 Cd1 O7 C8 . . . . 178.5(3) no
    O8 Cd1 O7 C8 3_476 . . . -3.4(4) no
    O9 Cd1 O8 C9 . 3_576 . . -1.22(18) no
    O7 Cd1 O8 C9 3_576 3_576 . . 173.7(2) no
    O9 Cd1 O8 C9 3_576 3_576 . . 169.5(2) no
    O10 Cd1 O8 C9 3_576 3_576 . . -96.3(2) no
    O11 Cd1 O8 C9 3_576 3_576 . . 83.7(2) no
    O12 Cd1 O8 C9 3_576 3_576 . . -8.9(3) no
    O7 Cd1 O9 C9 . . . . 0.2(2) no
    O10 Cd1 O9 C9 . . . . 88.2(2) no
    O11 Cd1 O9 C9 . . . . -90.6(2) no
    O12 Cd1 O9 C9 . . . . -4.4(3) no
    O8 Cd1 O9 C9 3_476 . . . 177.7(2) no
    O9 Cd1 O9 C9 3_476 . . . -172.5(2) no
    O7 Cd1 O9 Cd1 . . . 3_576 -176.9(2) no
    O10 Cd1 O9 Cd1 . . . 3_576 -88.97(19) no
    O11 Cd1 O9 Cd1 . . . 3_576 92.27(19) no
    O12 Cd1 O9 Cd1 . . . 3_576 178.42(17) no
    O8 Cd1 O9 Cd1 3_476 . . 3_576 0.58(18) no
    O9 Cd1 O9 Cd1 3_476 . . 3_576 10.4(2) no
    O8 Cd1 O9 Cd1 . 3_576 . . 178.8(2) no
    O9 Cd1 O9 Cd1 3_576 3_576 . . 166.68(15) no
    O10 Cd1 O9 Cd1 3_576 3_576 . . -94.0(2) no
    O11 Cd1 O9 Cd1 3_576 3_576 . . 85.0(2) no
    O12 Cd1 O9 Cd1 3_576 3_576 . . -6.92(18) no
    O8 Cd1 O9 C9 . 3_576 . . 1.21(18) no
    O9 Cd1 O9 C9 3_576 3_576 . . -10.9(2) no
    O10 Cd1 O9 C9 3_576 3_576 . . 88.43(19) no
    O11 Cd1 O9 C9 3_576 3_576 . . -92.57(19) no
    O12 Cd1 O9 C9 3_576 3_576 . . 175.52(19) no
    Cd1 O7 C8 C9 . . . . -1.8(3) no
    Cd1 O7 C8 C7 . . . . -125.9(3) no
    Cd1 O8 C9 O9 3_576 . . . 2.3(3) no
    Cd1 O8 C9 C8 3_576 . . . -177.1(2) no
    Cd1 O9 C9 C8 . . . . -1.3(4) no
    Cd1 O9 C9 C8 3_576 . . . 177.2(3) no
    Cd1 O9 C9 O8 . . . . 179.4(2) no
    Cd1 O9 C9 O8 3_576 . . . -2.1(3) no
    C3 O2 B1 O6 . . . . -131.7(4) no
    C3 O2 B1 O3 . . . . -6.2(4) no
    C3 O2 B1 O5 . . . . 113.2(4) no
    B1 O2 C3 C2 . . . . 0.1(5) no
    B1 O2 C3 O1 . . . . -179.7(5) no
    B1 O3 C2 C1 . . . . -134.3(4) no
    B1 O3 C2 C3 . . . . -10.0(4) no
    C2 O3 B1 O2 . . . . 10.1(3) no
    C2 O3 B1 O5 . . . . -106.7(3) no
    C2 O3 B1 O6 . . . . 134.7(3) no
    C6 O5 B1 O6 . . . . -6.5(3) no
    B1 O5 C6 C5 . . . . 0.6(4) no
    C6 O5 B1 O3 . . . . -131.1(3) no
    B1 O5 C6 O4 . . . . -179.9(3) no
    C6 O5 B1 O2 . . . . 114.4(3) no
    C5 O6 B1 O5 . . . . 10.1(3) no
    C5 O6 B1 O3 . . . . 132.9(3) no
    B1 O6 C5 C6 . . . . -9.7(4) no
    B1 O6 C5 C4 . . . . -132.6(3) no
    C5 O6 B1 O2 . . . . -107.4(3) no
    C7 C8 C9 O8 . . . . -55.2(4) no
    C7 C8 C9 O9 . . . . 125.5(3) no
    O7 C8 C9 O9 . . . . 2.0(4) no
    O7 C8 C9 O8 . . . . -178.7(3) no
    C1 C2 C3 O2 . . . . 127.6(5) no
    C1 C2 C3 O1 . . . . -52.7(6) no
    O3 C2 C3 O2 . . . . 6.1(5) no
    O3 C2 C3 O1 . . . . -174.2(5) no
    O6 C5 C6 O4 . . . . -173.9(3) no
    O6 C5 C6 O5 . . . . 5.6(4) no
    C4 C5 C6 O4 . . . . -52.3(5) no
    C4 C5 C6 O5 . . . . 127.2(3) no
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
    O7 H7 O3 . 0.84(4) 1.85(4) 2.665(4) 167(4) yes
    O10 H101 O4 2_575 0.83(4) 1.99(6) 2.770(5) 157(7) yes
    O10 H102 O1 3_566 0.81(4) 2.00(4) 2.808(6) 177(4) yes
    O11 H111 O1 1_565 0.83(4) 1.98(4) 2.780(5) 162(4) yes
    O11 H112 O4 4_655 0.75(4) 2.13(4) 2.873(5) 171(5) yes
    O12 H121 O6 . 0.81(6) 1.98(6) 2.768(4) 164(5) yes
    O12 H122 O8 1_455 0.87(5) 1.82(5) 2.677(4) 169(4) yes
    C2 H2 O4 4_645 0.98 2.59 3.536(5) 162 yes
