#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:08:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180413 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208201.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_7208201
loop_
_publ_author_name
'Xie, Zai-Lai'
'Feng, Mei-Ling'
'Tan, Bin'
'Huang, Xiao-Ying'
_publ_section_title
;
 The multifunctional roles of the ionic liquid [Bmim][BF4] in the creation
 of cadmium metal--organic frameworks
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4894
_journal_paper_doi               10.1039/c2ce25169h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C48 H36 Cd3 F N9 O6, C10 H8 N2, 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C58 H48 B2 Cd3 F9 N11 O8'
_chemical_formula_weight         1556.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.894(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.892(10)
_cell_length_b                   12.609(5)
_cell_length_c                   23.263(10)
_cell_measurement_reflns_used    6248
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1039
_cell_volume                     6260(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2005)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20617
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lathe
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+26.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4714
_reflns_number_total             5764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25169h.txt
_cod_data_source_block           compound-3
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.40863(4) 0.2500 0.02124(15) Uani 1 2 d S . .
Cd2 Cd 0.094497(15) 0.67684(3) 0.265455(17) 0.02198(12) Uani 1 1 d . . .
O1 O 0.09957(16) 0.3926(3) 0.2438(2) 0.0416(11) Uani 1 1 d . . .
O2 O 0.15601(17) 0.5336(3) 0.2768(2) 0.0438(11) Uani 1 1 d . . .
O3 O 0.05068(16) 0.8352(3) 0.27186(19) 0.0384(10) Uani 1 1 d . . .
F1 F 0.0000 0.5904(3) 0.2500 0.0257(9) Uani 1 2 d S . .
N1 N 0.31472(19) 0.2734(4) 0.2416(2) 0.0340(11) Uani 1 1 d . . .
N2 N 0.0000 1.2199(4) 0.2500 0.0262(14) Uani 1 2 d S . .
N3 N 0.0249(2) 0.3967(3) 0.3542(2) 0.0335(11) Uani 1 1 d . . .
N4 N 0.0781(2) 0.3256(4) 0.6623(2) 0.0386(12) Uani 1 1 d . . .
N5 N 0.1357(2) 0.6979(4) 0.3691(2) 0.0336(11) Uani 1 1 d . . .
C1 C 0.1497(2) 0.4404(4) 0.2582(2) 0.0251(11) Uani 1 1 d . . .
C2 C 0.2073(2) 0.3825(4) 0.2526(3) 0.0300(13) Uani 1 1 d . . .
C3 C 0.2035(2) 0.2899(5) 0.2213(3) 0.0406(15) Uani 1 1 d . . .
H3A H 0.1645 0.2620 0.2034 0.049 Uiso 1 1 calc R . .
C4 C 0.2577(2) 0.2380(4) 0.2166(3) 0.0411(16) Uani 1 1 d . . .
H4A H 0.2542 0.1755 0.1949 0.049 Uiso 1 1 calc R . .
C5 C 0.3180(2) 0.3638(5) 0.2706(3) 0.0434(16) Uani 1 1 d . . .
H5A H 0.3575 0.3906 0.2875 0.052 Uiso 1 1 calc R . .
C6 C 0.2668(2) 0.4202(5) 0.2773(3) 0.0420(16) Uani 1 1 d . . .
H6A H 0.2719 0.4835 0.2983 0.050 Uiso 1 1 calc R . .
C7 C 0.0000 0.8803(6) 0.2500 0.0257(16) Uani 1 2 d S . .
C8 C 0.0000 0.9991(5) 0.2500 0.0262(16) Uani 1 2 d S . .
C9 C 0.0537(2) 1.0555(4) 0.2741(3) 0.0356(14) Uani 1 1 d . . .
H9A H 0.0906 1.0202 0.2909 0.043 Uiso 1 1 calc R . .
C10 C 0.0520(3) 1.1644(4) 0.2728(3) 0.0383(15) Uani 1 1 d . . .
H10A H 0.0886 1.2015 0.2885 0.046 Uiso 1 1 calc R . .
C11 C 0.0812(3) 0.3654(5) 0.3851(3) 0.0412(15) Uani 1 1 d . . .
H11A H 0.1133 0.3557 0.3653 0.049 Uiso 1 1 calc R . .
C12 C 0.0933(3) 0.3469(5) 0.4447(3) 0.0465(16) Uani 1 1 d . . .
H12A H 0.1332 0.3257 0.4645 0.056 Uiso 1 1 calc R . .
C13 C 0.0466(3) 0.3597(5) 0.4752(3) 0.0378(14) Uani 1 1 d . . .
C14 C -0.0108(3) 0.3904(6) 0.4433(3) 0.0546(19) Uani 1 1 d . . .
H14A H -0.0438 0.3989 0.4620 0.066 Uiso 1 1 calc R . .
C15 C -0.0201(3) 0.4088(5) 0.3841(3) 0.0494(17) Uani 1 1 d . . .
H15A H -0.0596 0.4307 0.3637 0.059 Uiso 1 1 calc R . .
C16 C 0.0585(3) 0.3430(5) 0.5398(3) 0.0427(15) Uani 1 1 d . . .
C17 C 0.1151(3) 0.3674(6) 0.5765(3) 0.0488(17) Uani 1 1 d . . .
H17A H 0.1479 0.3913 0.5605 0.059 Uiso 1 1 calc R . .
C18 C 0.1238(3) 0.3569(5) 0.6359(3) 0.0454(16) Uani 1 1 d . . .
H18A H 0.1631 0.3722 0.6593 0.055 Uiso 1 1 calc R . .
C19 C 0.0237(3) 0.2996(6) 0.6269(3) 0.0490(17) Uani 1 1 d . . .
H19A H -0.0081 0.2748 0.6440 0.059 Uiso 1 1 calc R . .
C20 C 0.0118(3) 0.3072(6) 0.5667(3) 0.0522(18) Uani 1 1 d . . .
H20A H -0.0273 0.2885 0.5440 0.063 Uiso 1 1 calc R . .
C21 C 0.1660(3) 0.6205(5) 0.4019(3) 0.0512(18) Uani 1 1 d . . .
H21A H 0.1569 0.5510 0.3895 0.061 Uiso 1 1 calc R . .
C22 C 0.2103(3) 0.6372(5) 0.4536(3) 0.0559(19) Uani 1 1 d . . .
H22A H 0.2299 0.5796 0.4750 0.067 Uiso 1 1 calc R . .
C23 C 0.2255(3) 0.7389(5) 0.4733(3) 0.0425(15) Uani 1 1 d . . .
C24 C 0.1925(3) 0.8180(5) 0.4394(3) 0.063(2) Uani 1 1 d . . .
H24A H 0.1998 0.8883 0.4510 0.076 Uiso 1 1 calc R . .
C25 C 0.1488(3) 0.7952(5) 0.3887(3) 0.059(2) Uani 1 1 d . . .
H25A H 0.1275 0.8512 0.3671 0.070 Uiso 1 1 calc R . .
N6A N 0.3835(6) 0.5852(13) 0.3753(6) 0.097(3) Uani 0.667(14) 1 d PDU A 1
C26A C 0.3690(7) 0.5240(14) 0.4159(7) 0.096(2) Uani 0.667(14) 1 d PDU A 1
H26A H 0.3270 0.5058 0.4119 0.115 Uiso 0.667(14) 1 calc PR A 1
C27A C 0.4119(7) 0.4846(14) 0.4648(7) 0.092(3) Uani 0.667(14) 1 d PU A 1
H27A H 0.3994 0.4365 0.4902 0.110 Uiso 0.667(14) 1 calc PR A 1
N6B N 0.3895(11) 0.640(2) 0.3892(13) 0.097(3) Uani 0.333(14) 1 d PDU A 2
C26B C 0.3760(14) 0.592(3) 0.4355(13) 0.096(2) Uani 0.333(14) 1 d PDU A 2
H26B H 0.3341 0.5927 0.4378 0.115 Uiso 0.333(14) 1 calc PR A 2
C27B C 0.4176(14) 0.541(3) 0.4813(14) 0.092(3) Uani 0.333(14) 1 d PDU A 2
H27B H 0.4053 0.5222 0.5156 0.110 Uiso 0.333(14) 1 calc PR A 2
C28 C 0.4763(4) 0.5199(7) 0.4749(4) 0.071(2) Uani 1 1 d . . .
C29 C 0.4919(4) 0.5758(7) 0.4294(4) 0.083(3) Uani 1 1 d . A .
H29A H 0.5337 0.5881 0.4293 0.099 Uiso 1 1 calc R . .
C30 C 0.4455(6) 0.6136(9) 0.3839(4) 0.112(4) Uani 1 1 d D . .
H30A H 0.4568 0.6610 0.3574 0.135 Uiso 1 1 calc R A 1
B1 B 0.2037(3) 0.1051(5) 0.3991(3) 0.104(3) Uani 1 1 d DU . .
F1A F 0.1461(3) 0.0912(12) 0.4086(6) 0.132(5) Uani 0.654(16) 1 d PDU B 1
F2A F 0.2100(7) 0.2048(6) 0.3815(6) 0.147(5) Uani 0.654(16) 1 d PDU B 1
F3A F 0.2471(3) 0.0844(11) 0.4485(4) 0.109(4) Uani 0.654(16) 1 d PDU B 1
F4A F 0.2124(7) 0.0374(9) 0.3565(5) 0.151(4) Uani 0.654(16) 1 d PDU B 1
F1B F 0.1487(5) 0.0565(15) 0.3977(9) 0.093(5) Uani 0.346(16) 1 d PDU B 2
F2B F 0.1949(10) 0.1825(14) 0.3583(9) 0.126(6) Uani 0.346(16) 1 d PDU B 2
F3B F 0.2258(11) 0.148(2) 0.4526(6) 0.154(7) Uani 0.346(16) 1 d PDU B 2
F4B F 0.2450(8) 0.0341(12) 0.3875(12) 0.128(5) Uani 0.346(16) 1 d PDU B 2
O1W O 0.2512(6) 0.3856(8) 0.4276(5) 0.159(5) Uani 0.75 1 d P . .
H1A H 0.2384 0.3259 0.4127 0.239 Uiso 0.75 1 d PR . .
H1B H 0.2299 0.3878 0.4540 0.239 Uiso 0.75 1 d PR . .
O2W O 0.3373(15) 0.875(3) 0.4127(15) 0.163(15) Uani 0.25 1 d P . .
H2A H 0.3005 0.8796 0.4187 0.244 Uiso 0.25 1 d PR . .
H2B H 0.3577 0.9100 0.4420 0.244 Uiso 0.25 1 d PR . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 Cd1 O1 169.6(2) 2 .
O1 Cd1 F1 95.22(10) 2 .
O1 Cd1 F1 95.22(10) . .
O1 Cd1 N3 93.16(16) 2 2
O1 Cd1 N3 86.18(16) . 2
F1 Cd1 N3 93.65(11) . 2
O1 Cd1 N3 86.18(16) 2 .
O1 Cd1 N3 93.16(16) . .
F1 Cd1 N3 93.65(11) . .
N3 Cd1 N3 172.7(2) 2 .
O1 Cd1 N2 84.78(10) 2 1_545
O1 Cd1 N2 84.78(10) . 1_545
F1 Cd1 N2 180.000(1) . 1_545
N3 Cd1 N2 86.35(11) 2 1_545
N3 Cd1 N2 86.35(11) . 1_545
O2 Cd2 O3 166.26(14) . .
O2 Cd2 F1 97.66(13) . .
O3 Cd2 F1 92.83(12) . .
O2 Cd2 N4 93.51(17) . 6_565
O3 Cd2 N4 96.30(17) . 6_565
F1 Cd2 N4 84.64(11) . 6_565
O2 Cd2 N1 86.01(15) . 4
O3 Cd2 N1 85.69(15) . 4
F1 Cd2 N1 167.14(12) . 4
N4 Cd2 N1 82.83(16) 6_565 4
O2 Cd2 N5 83.62(16) . .
O3 Cd2 N5 84.52(15) . .
F1 Cd2 N5 109.55(11) . .
N4 Cd2 N5 165.75(16) 6_565 .
N1 Cd2 N5 83.05(16) 4 .
C1 O1 Cd1 139.9(4) . .
C1 O2 Cd2 134.7(3) . .
C7 O3 Cd2 137.3(4) . .
Cd1 F1 Cd2 118.36(8) . .
Cd1 F1 Cd2 118.36(8) . 2
Cd2 F1 Cd2 123.28(16) . 2
C5 N1 C4 116.9(4) . .
C5 N1 Cd2 121.9(3) . 4_545
C4 N1 Cd2 121.2(4) . 4_545
C10 N2 C10 117.1(6) . 2
C10 N2 Cd1 121.5(3) . 1_565
C10 N2 Cd1 121.5(3) 2 1_565
C15 N3 C11 116.9(5) . .
C15 N3 Cd1 119.8(4) . .
C11 N3 Cd1 122.8(4) . .
C19 N4 C18 116.3(5) . .
C19 N4 Cd2 122.9(4) . 6_566
C18 N4 Cd2 120.8(4) . 6_566
C25 N5 C21 116.5(5) . .
C25 N5 Cd2 117.1(4) . .
C21 N5 Cd2 121.8(4) . .
O1 C1 O2 125.2(5) . .
O1 C1 C2 117.2(5) . .
O2 C1 C2 117.5(4) . .
C3 C2 C6 117.0(5) . .
C3 C2 C1 120.8(5) . .
C6 C2 C1 122.1(5) . .
C2 C3 C4 119.6(5) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
N1 C4 C3 123.1(5) . .
N1 C4 H4A 118.5 . .
C3 C4 H4A 118.5 . .
N1 C5 C6 123.8(5) . .
N1 C5 H5A 118.1 . .
C6 C5 H5A 118.1 . .
C5 C6 C2 119.6(5) . .
C5 C6 H6A 120.2 . .
C2 C6 H6A 120.2 . .
O3 C7 O3 125.8(7) . 2
O3 C7 C8 117.1(3) . .
O3 C7 C8 117.1(3) 2 .
C9 C8 C9 118.0(7) . 2
C9 C8 C7 121.0(3) . .
C9 C8 C7 121.0(3) 2 .
C10 C9 C8 119.2(5) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
N2 C10 C9 123.2(5) . .
N2 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
N3 C11 C12 122.6(6) . .
N3 C11 H11A 118.7 . .
C12 C11 H11A 118.7 . .
C11 C12 C13 120.1(6) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C14 C13 C12 116.9(6) . .
C14 C13 C16 121.5(6) . .
C12 C13 C16 121.5(5) . .
C13 C14 C15 120.5(6) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
N3 C15 C14 122.9(6) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
C17 C16 C20 116.5(6) . .
C17 C16 C13 121.9(6) . .
C20 C16 C13 121.5(6) . .
C18 C17 C16 120.8(6) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
N4 C18 C17 122.9(6) . .
N4 C18 H18A 118.5 . .
C17 C18 H18A 118.5 . .
N4 C19 C20 123.9(6) . .
N4 C19 H19A 118.0 . .
C20 C19 H19A 118.0 . .
C19 C20 C16 119.5(6) . .
C19 C20 H20A 120.3 . .
C16 C20 H20A 120.3 . .
N5 C21 C22 123.6(6) . .
N5 C21 H21A 118.2 . .
C22 C21 H21A 118.2 . .
C23 C22 C21 120.0(6) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C24 C23 C22 115.4(6) . .
C24 C23 C23 122.5(7) . 7_566
C22 C23 C23 122.1(7) . 7_566
C23 C24 C25 121.2(6) . .
C23 C24 H24A 119.4 . .
C25 C24 H24A 119.4 . .
N5 C25 C24 123.3(6) . .
N5 C25 H25A 118.4 . .
C24 C25 H25A 118.4 . .
C26A N6A C30 116.1(13) . .
N6A C26A C27A 124.6(15) . .
N6A C26A H26A 117.7 . .
C27A C26A H26A 117.7 . .
C26A C27A C28 118.6(14) . .
C26A C27A H27A 120.7 . .
C28 C27A H27A 120.7 . .
C30 N6B C26B 110(2) . .
N6B C26B C27B 127(3) . .
N6B C26B H26B 116.5 . .
C27B C26B H26B 116.5 . .
C28 C27B C26B 119(3) . .
C28 C27B H27B 120.5 . .
C26B C27B H27B 120.5 . .
C27B C28 C29 112.7(15) . .
C27B C28 C27A 33.3(14) . .
C29 C28 C27A 115.5(9) . .
C27B C28 C28 120.1(15) . 5_666
C29 C28 C28 122.4(10) . 5_666
C27A C28 C28 121.0(11) . 5_666
C30 C29 C28 120.1(9) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
N6B C30 N6A 32.9(13) . .
N6B C30 C29 124.3(16) . .
N6A C30 C29 123.8(11) . .
N6B C30 H30A 107.1 . .
N6A C30 H30A 118.1 . .
C29 C30 H30A 118.1 . .
F1A B1 F2A 109.8(6) . .
F1A B1 F4B 130.4(11) . .
F2A B1 F4B 116.3(13) . .
F1A B1 F3A 110.2(6) . .
F2A B1 F3A 110.0(6) . .
F4B B1 F3A 70.3(9) . .
F1A B1 F3B 93.3(11) . .
F2A B1 F3B 82.3(10) . .
F4B B1 F3B 109.5(6) . .
F3A B1 F3B 41.0(9) . .
F1A B1 F1B 22.1(11) . .
F2A B1 F1B 125.0(12) . .
F4B B1 F1B 109.4(6) . .
F3A B1 F1B 113.0(11) . .
F3B B1 F1B 109.9(6) . .
F1A B1 F2B 102.7(13) . .
F2A B1 F2B 27.2(10) . .
F4B B1 F2B 109.7(6) . .
F3A B1 F2B 134.9(10) . .
F3B B1 F2B 109.1(6) . .
F1B B1 F2B 109.2(6) . .
F1A B1 F4A 109.3(6) . .
F2A B1 F4A 109.1(6) . .
F4B B1 F4A 38.8(8) . .
F3A B1 F4A 108.4(6) . .
F3B B1 F4A 148.3(9) . .
F1B B1 F4A 88.1(10) . .
F2B B1 F4A 87.8(11) . .
H1A O1W H1B 98.0 . .
H2A O2W H2B 100.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.226(3) 2
Cd1 O1 2.226(3) .
Cd1 F1 2.292(4) .
Cd1 N3 2.368(5) 2
Cd1 N3 2.368(5) .
Cd1 N2 2.380(6) 1_545
Cd2 O2 2.233(4) .
Cd2 O3 2.234(3) .
Cd2 F1 2.2945(19) .
Cd2 N4 2.345(5) 6_565
Cd2 N1 2.367(4) 4
Cd2 N5 2.394(5) .
O1 C1 1.232(6) .
O2 C1 1.249(6) .
O3 C7 1.250(5) .
F1 Cd2 2.2945(19) 2
N1 C5 1.319(7) .
N1 C4 1.331(7) .
N1 Cd2 2.367(4) 4_545
N2 C10 1.340(6) .
N2 C10 1.340(6) 2
N2 Cd1 2.380(6) 1_565
N3 C15 1.336(7) .
N3 C11 1.339(7) .
N4 C19 1.329(7) .
N4 C18 1.345(7) .
N4 Cd2 2.345(5) 6_566
N5 C25 1.317(8) .
N5 C21 1.322(7) .
C1 C2 1.488(7) .
C2 C3 1.368(8) .
C2 C6 1.385(7) .
C3 C4 1.382(7) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.366(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O3 1.250(5) 2
C7 C8 1.498(10) .
C8 C9 1.381(6) .
C8 C9 1.381(6) 2
C9 C10 1.374(7) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.372(8) .
C11 H11A 0.9300 .
C12 C13 1.378(8) .
C12 H12A 0.9300 .
C13 C14 1.365(8) .
C13 C16 1.483(9) .
C14 C15 1.367(9) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.373(8) .
C16 C20 1.388(9) .
C17 C18 1.359(9) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.368(9) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.382(8) .
C21 H21A 0.9300 .
C22 C23 1.378(9) .
C22 H22A 0.9300 .
C23 C24 1.372(8) .
C23 C23 1.478(11) 7_566
C24 C25 1.372(9) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
N6A C26A 1.314(14) .
N6A C30 1.374(17) .
C26A C27A 1.394(18) .
C26A H26A 0.9300 .
C27A C28 1.448(18) .
C27A H27A 0.9300 .
N6B C30 1.302(17) .
N6B C26B 1.326(18) .
C26B C27B 1.395(18) .
C26B H26B 0.9300 .
C27B C28 1.35(3) .
C27B H27B 0.9300 .
C28 C29 1.377(11) .
C28 C28 1.465(15) 5_666
C29 C30 1.378(12) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
B1 F1A 1.339(7) .
B1 F2A 1.340(7) .
B1 F4B 1.343(7) .
B1 F3A 1.344(6) .
B1 F3B 1.344(7) .
B1 F1B 1.345(7) .
B1 F2B 1.345(7) .
B1 F4A 1.354(7) .
O1W H1A 0.8500 .
O1W H1B 0.8500 .
O2W H2A 0.8501 .
O2W H2B 0.8500 .
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
O1W H1A F2A 0.85 1.74 2.594(15) 178.3 .
O1W H1A F2B 0.85 2.29 3.13(3) 169.7 .
O1W H1B F3B 0.85 2.22 2.753(19) 120.8 7_556
O1W H1B F3A 0.85 2.24 2.900(16) 134.6 7_556
