#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501110.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_4501110
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 B Cd F4 N7 O4'
_chemical_formula_weight         713.77
_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                 101.432(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8611(5)
_cell_length_b                   13.0368(3)
_cell_length_c                   18.4127(5)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.7724
_cell_measurement_theta_min      3.3873
_cell_volume                     2790.68(16)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10559
_diffrn_reflns_theta_full        56.84
_diffrn_reflns_theta_max         56.84
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    6.938
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.7230
_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    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                2662
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200701j_si_002.cif
_cod_data_source_block           Cd-BF4
_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_cell_volume        2790.68(15)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4501110
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 0.67622(5) -0.23110(4) 0.67954(3) 0.0371(2) Uani 1 1 d . . .
N1 N 0.7211(6) -0.0522(4) 0.7498(3) 0.0371(16) Uani 1 1 d . . .
N2 N 0.8372(5) -0.2395(5) 0.7727(3) 0.0398(16) Uani 1 1 d . . .
N3 N 0.9722(6) -0.1717(5) 0.8585(3) 0.0464(17) Uani 1 1 d . . .
H3A H 1.0151 -0.1248 0.8851 0.056 Uiso 1 1 calc R . .
N4 N 0.6721(5) -0.1029(4) 0.5977(3) 0.0398(16) Uani 1 1 d . . .
N5 N 0.6522(5) 0.0594(4) 0.5608(3) 0.0379(15) Uani 1 1 d . . .
H5B H 0.6472 0.1267 0.5631 0.045 Uiso 1 1 calc R . .
N6 N 0.5242(5) -0.1726(4) 0.7338(3) 0.0354(15) Uani 1 1 d . . .
N7 N 0.4600(6) -0.0942(4) 0.8261(3) 0.0359(15) Uani 1 1 d . . .
C1 C 0.8457(7) -0.0505(5) 0.7731(4) 0.042(2) Uani 1 1 d . . .
H1A H 0.8686 0.0014 0.8125 0.050 Uiso 1 1 calc R . .
H1B H 0.8816 -0.0322 0.7307 0.050 Uiso 1 1 calc R . .
C2 C 0.8847(6) -0.1536(6) 0.8013(4) 0.0357(18) Uani 1 1 d . . .
C3 C 0.8978(7) -0.3197(6) 0.8136(4) 0.0403(19) Uani 1 1 d . . .
C4 C 0.8840(7) -0.4247(6) 0.8078(4) 0.048(2) Uani 1 1 d . . .
H4A H 0.8273 -0.4545 0.7699 0.057 Uiso 1 1 calc R . .
C5 C 0.9556(8) -0.4851(6) 0.8591(5) 0.053(2) Uani 1 1 d . . .
H5A H 0.9463 -0.5574 0.8567 0.063 Uiso 1 1 calc R . .
C6 C 1.0396(8) -0.4441(7) 0.9132(5) 0.058(2) Uani 1 1 d . . .
H6A H 1.0877 -0.4887 0.9466 0.070 Uiso 1 1 calc R . .
C7 C 1.0560(7) -0.3386(7) 0.9203(5) 0.056(2) Uani 1 1 d . . .
H7A H 1.1133 -0.3095 0.9581 0.067 Uiso 1 1 calc R . .
C8 C 0.9832(7) -0.2778(6) 0.8686(5) 0.044(2) Uani 1 1 d . . .
C9 C 0.6754(7) 0.0285(5) 0.6965(4) 0.040(2) Uani 1 1 d . . .
H9A H 0.7258 0.0896 0.7058 0.048 Uiso 1 1 calc R . .
H9B H 0.5979 0.0487 0.7036 0.048 Uiso 1 1 calc R . .
C10 C 0.6683(6) -0.0067(5) 0.6191(4) 0.0359(18) Uani 1 1 d . . .
C11 C 0.6571(6) -0.1002(5) 0.5200(4) 0.0358(18) Uani 1 1 d . . .
C12 C 0.6531(7) -0.1802(6) 0.4687(4) 0.045(2) Uani 1 1 d . . .
H12A H 0.6595 -0.2502 0.4833 0.055 Uiso 1 1 calc R . .
C13 C 0.6392(7) -0.1502(6) 0.3950(4) 0.051(2) Uani 1 1 d . . .
H13A H 0.6366 -0.2016 0.3581 0.061 Uiso 1 1 calc R . .
C14 C 0.6290(7) -0.0487(6) 0.3731(4) 0.049(2) Uani 1 1 d . . .
H14A H 0.6193 -0.0328 0.3219 0.059 Uiso 1 1 calc R . .
C15 C 0.6323(7) 0.0292(6) 0.4227(4) 0.046(2) Uani 1 1 d . . .
H15A H 0.6260 0.0989 0.4074 0.055 Uiso 1 1 calc R . .
C16 C 0.6453(7) 0.0017(5) 0.4972(4) 0.0387(19) Uani 1 1 d . . .
C17 C 0.6624(7) -0.0557(5) 0.8132(4) 0.0377(19) Uani 1 1 d . . .
H17A H 0.6512 0.0149 0.8304 0.045 Uiso 1 1 calc R . .
H17B H 0.7102 -0.0938 0.8547 0.045 Uiso 1 1 calc R . .
C18 C 0.5488(7) -0.1072(5) 0.7905(4) 0.0360(19) Uani 1 1 d . . .
C19 C 0.4105(7) -0.2002(5) 0.7307(4) 0.0356(19) Uani 1 1 d . . .
C20 C 0.3361(7) -0.2590(5) 0.6787(4) 0.042(2) Uani 1 1 d . . .
H20A H 0.3629 -0.2923 0.6395 0.050 Uiso 1 1 calc R . .
C21 C 0.2225(8) -0.2677(6) 0.6856(4) 0.045(2) Uani 1 1 d . . .
H21A H 0.1705 -0.3068 0.6503 0.054 Uiso 1 1 calc R . .
C22 C 0.1835(8) -0.2198(6) 0.7436(4) 0.048(2) Uani 1 1 d . . .
H22A H 0.1056 -0.2283 0.7479 0.058 Uiso 1 1 calc R . .
C23 C 0.2546(7) -0.1610(5) 0.7944(4) 0.043(2) Uani 1 1 d . . .
H23A H 0.2269 -0.1278 0.8333 0.052 Uiso 1 1 calc R . .
C24 C 0.3692(7) -0.1512(5) 0.7875(4) 0.0378(19) Uani 1 1 d . . .
C25 C 0.4604(7) -0.0257(5) 0.8895(4) 0.044(2) Uani 1 1 d . . .
H25A H 0.5389 -0.0240 0.9203 0.052 Uiso 1 1 calc R . .
H25B H 0.4082 -0.0540 0.9202 0.052 Uiso 1 1 calc R . .
C26 C 0.4230(7) 0.0845(5) 0.8667(4) 0.0371(19) Uani 1 1 d . . .
C27 C 0.9092(10) -0.2633(9) 0.5899(8) 0.119(5) Uani 1 1 d . . .
H27A H 0.9481 -0.3118 0.5624 0.178 Uiso 1 1 calc R . .
H27B H 0.9624 -0.2418 0.6350 0.178 Uiso 1 1 calc R . .
H27C H 0.8845 -0.2031 0.5588 0.178 Uiso 1 1 calc R . .
O1 O 0.3727(5) 0.0996(3) 0.8025(3) 0.0497(14) Uani 1 1 d . . .
O2 O 0.4441(5) 0.1527(4) 0.9149(3) 0.0504(14) Uani 1 1 d . . .
O3 O 0.8127(6) -0.3108(5) 0.6089(3) 0.0668(17) Uani 1 1 d . . .
B1 B 0.1740(10) -0.0277(8) 0.9996(6) 0.056(3) Uani 1 1 d . A 1
F1 F 0.1598(10) -0.1329(7) 1.0057(5) 0.087(3) Uani 0.60 1 d PU A 1
F2 F 0.2908(11) -0.0105(10) 1.0096(7) 0.096(3) Uani 0.60 1 d PU A 1
F3 F 0.1278(13) 0.0347(9) 1.0439(8) 0.083(4) Uani 0.60 1 d PU A 1
F4 F 0.1425(13) -0.0216(15) 0.9286(12) 0.070(4) Uani 0.60 1 d PU A 1
F1' F 0.2375(17) -0.1097(15) 1.0287(10) 0.108(4) Uani 0.40 1 d PU B 2
F2' F 0.2611(16) 0.0509(14) 1.0097(10) 0.097(5) Uani 0.40 1 d PU C 2
F3' F 0.113(2) -0.0126(15) 1.0545(13) 0.087(5) Uani 0.40 1 d PU D 2
F4' F 0.103(2) -0.008(2) 0.9249(18) 0.069(5) Uani 0.40 1 d PU E 2
O1W O 0.6226(6) 0.2318(4) 1.0250(3) 0.0640(17) Uani 1 1 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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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 116.1(2) . .
N4 Cd1 O1 146.1(2) . 2_646
N2 Cd1 O1 92.4(2) . 2_646
N4 Cd1 N6 97.3(2) . .
N2 Cd1 N6 106.9(2) . .
O1 Cd1 N6 90.77(19) 2_646 .
N4 Cd1 O3 83.7(2) . .
N2 Cd1 O3 80.8(2) . .
O1 Cd1 O3 83.4(2) 2_646 .
N6 Cd1 O3 170.5(2) . .
N4 Cd1 O2 92.88(19) . 2_646
N2 Cd1 O2 139.18(19) . 2_646
O1 Cd1 O2 53.47(17) 2_646 2_646
N6 Cd1 O2 96.35(19) . 2_646
O3 Cd1 O2 74.20(19) . 2_646
N4 Cd1 N1 69.55(18) . .
N2 Cd1 N1 67.9(2) . .
O1 Cd1 N1 142.45(18) 2_646 .
N6 Cd1 N1 66.9(2) . .
O3 Cd1 N1 121.9(2) . .
O2 Cd1 N1 152.81(18) 2_646 .
N4 Cd1 C26 119.6(2) . 2_646
N2 Cd1 C26 115.6(2) . 2_646
O1 Cd1 C26 26.57(18) 2_646 2_646
N6 Cd1 C26 95.6(2) . 2_646
O3 Cd1 C26 75.8(2) . 2_646
O2 Cd1 C26 27.00(19) 2_646 2_646
N1 Cd1 C26 161.9(2) . 2_646
C1 N1 C9 113.9(6) . .
C1 N1 C17 112.2(6) . .
C9 N1 C17 112.4(6) . .
C1 N1 Cd1 104.5(4) . .
C9 N1 Cd1 106.9(4) . .
C17 N1 Cd1 106.1(4) . .
C2 N2 C3 106.7(6) . .
C2 N2 Cd1 118.9(5) . .
C3 N2 Cd1 134.2(5) . .
C2 N3 C8 108.4(6) . .
C2 N3 H3A 125.8 . .
C8 N3 H3A 125.8 . .
C10 N4 C11 106.0(6) . .
C10 N4 Cd1 120.4(4) . .
C11 N4 Cd1 133.1(4) . .
C10 N5 C16 107.4(6) . .
C10 N5 H5B 126.3 . .
C16 N5 H5B 126.3 . .
C18 N6 C19 104.9(6) . .
C18 N6 Cd1 118.2(5) . .
C19 N6 Cd1 136.0(5) . .
C18 N7 C24 106.6(6) . .
C18 N7 C25 125.3(6) . .
C24 N7 C25 127.9(6) . .
N1 C1 C2 108.5(6) . .
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 111.5(7) . .
N2 C2 C1 123.6(7) . .
N3 C2 C1 124.9(7) . .
N2 C3 C4 131.2(8) . .
N2 C3 C8 108.7(7) . .
C4 C3 C8 120.2(8) . .
C3 C4 C5 117.6(8) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
C6 C5 C4 122.3(8) . .
C6 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C5 C6 C7 121.4(8) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C6 C7 C8 116.2(8) . .
C6 C7 H7A 121.9 . .
C8 C7 H7A 121.9 . .
N3 C8 C3 104.8(7) . .
N3 C8 C7 132.9(8) . .
C3 C8 C7 122.3(8) . .
N1 C9 C10 111.3(6) . .
N1 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N1 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N4 C10 N5 112.0(6) . .
N4 C10 C9 125.6(6) . .
N5 C10 C9 122.3(6) . .
C16 C11 C12 121.3(6) . .
C16 C11 N4 108.4(6) . .
C12 C11 N4 130.3(6) . .
C13 C12 C11 115.4(7) . .
C13 C12 H12A 122.3 . .
C11 C12 H12A 122.3 . .
C14 C13 C12 122.8(7) . .
C14 C13 H13A 118.6 . .
C12 C13 H13A 118.6 . .
C15 C14 C13 122.0(7) . .
C15 C14 H14A 119.0 . .
C13 C14 H14A 119.0 . .
C14 C15 C16 116.7(7) . .
C14 C15 H15A 121.6 . .
C16 C15 H15A 121.6 . .
N5 C16 C11 106.3(6) . .
N5 C16 C15 132.0(7) . .
C11 C16 C15 121.7(7) . .
N1 C17 C18 109.6(6) . .
N1 C17 H17A 109.8 . .
C18 C17 H17A 109.8 . .
N1 C17 H17B 109.8 . .
C18 C17 H17B 109.8 . .
H17A C17 H17B 108.2 . .
N6 C18 N7 112.8(7) . .
N6 C18 C17 123.5(7) . .
N7 C18 C17 123.7(6) . .
N6 C19 C24 109.5(7) . .
N6 C19 C20 130.4(7) . .
C24 C19 C20 119.8(8) . .
C21 C20 C19 118.5(7) . .
C21 C20 H20A 120.7 . .
C19 C20 H20A 120.7 . .
C20 C21 C22 120.7(8) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C23 C22 C21 121.6(8) . .
C23 C22 H22A 119.2 . .
C21 C22 H22A 119.2 . .
C22 C23 C24 118.1(7) . .
C22 C23 H23A 121.0 . .
C24 C23 H23A 121.0 . .
C19 C24 N7 106.1(7) . .
C19 C24 C23 121.3(8) . .
N7 C24 C23 132.5(7) . .
N7 C25 C26 113.4(6) . .
N7 C25 H25A 108.9 . .
C26 C25 H25A 108.9 . .
N7 C25 H25B 108.9 . .
C26 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
O1 C26 O2 124.1(7) . .
O1 C26 C25 118.0(7) . .
O2 C26 C25 117.8(7) . .
O1 C26 Cd1 57.6(4) . 2_656
O2 C26 Cd1 66.9(4) . 2_656
C25 C26 Cd1 171.4(6) . 2_656
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 . .
C26 O1 Cd1 95.8(4) . 2_656
C26 O2 Cd1 86.1(4) . 2_656
C27 O3 Cd1 126.2(6) . .
F4 B1 F3 120.5(13) . .
F4 B1 F2 101.9(12) . .
F3 B1 F2 109.9(11) . .
F4 B1 F1 97.3(12) . .
F3 B1 F1 118.5(11) . .
F2 B1 F1 106.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.245(6) .
Cd1 N2 2.302(6) .
Cd1 O1 2.323(5) 2_646
Cd1 N6 2.355(6) .
Cd1 O3 2.495(6) .
Cd1 O2 2.524(5) 2_646
Cd1 N1 2.668(5) .
Cd1 C26 2.737(7) 2_646
N1 C1 1.455(9) .
N1 C9 1.467(9) .
N1 C17 1.474(9) .
N2 C2 1.316(9) .
N2 C3 1.400(9) .
N3 C2 1.346(9) .
N3 C8 1.398(9) .
N3 H3A 0.8800 .
N4 C10 1.318(9) .
N4 C11 1.407(8) .
N5 C10 1.360(8) .
N5 C16 1.380(9) .
N5 H5B 0.8800 .
N6 C18 1.335(8) .
N6 C19 1.386(9) .
N7 C18 1.356(9) .
N7 C24 1.383(9) .
N7 C25 1.469(8) .
C1 C2 1.481(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C4 1.381(10) .
C3 C8 1.394(10) .
C4 C5 1.384(11) .
C4 H4A 0.9500 .
C5 C6 1.370(11) .
C5 H5A 0.9500 .
C6 C7 1.392(11) .
C6 H6A 0.9500 .
C7 C8 1.397(11) .
C7 H7A 0.9500 .
C9 C10 1.484(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C16 1.391(9) .
C11 C12 1.402(9) .
C12 C13 1.391(10) .
C12 H12A 0.9500 .
C13 C14 1.381(11) .
C13 H13A 0.9500 .
C14 C15 1.361(10) .
C14 H14A 0.9500 .
C15 C16 1.397(10) .
C15 H15A 0.9500 .
C17 C18 1.490(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C24 1.394(10) .
C19 C20 1.396(10) .
C20 C21 1.382(11) .
C20 H20A 0.9500 .
C21 C22 1.393(11) .
C21 H21A 0.9500 .
C22 C23 1.364(11) .
C22 H22A 0.9500 .
C23 C24 1.396(10) .
C23 H23A 0.9500 .
C25 C26 1.537(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O1 1.230(8) .
C26 O2 1.245(8) .
C26 Cd1 2.737(7) 2_656
C27 O3 1.406(12) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O1 Cd1 2.323(5) 2_656
O2 Cd1 2.524(5) 2_656
B1 F4 1.29(2) .
B1 F3 1.343(17) .
B1 F2 1.379(16) .
B1 F1 1.389(13) .
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 C1 -100.1(4) . .
N2 Cd1 N1 C1 31.1(4) . .
O1 Cd1 N1 C1 94.1(5) 2_646 .
N6 Cd1 N1 C1 152.0(4) . .
O3 Cd1 N1 C1 -31.9(5) . .
O2 Cd1 N1 C1 -152.6(4) 2_646 .
C26 Cd1 N1 C1 136.1(7) 2_646 .
N4 Cd1 N1 C9 20.9(5) . .
N2 Cd1 N1 C9 152.1(5) . .
O1 Cd1 N1 C9 -144.9(4) 2_646 .
N6 Cd1 N1 C9 -87.0(5) . .
O3 Cd1 N1 C9 89.1(5) . .
O2 Cd1 N1 C9 -31.6(7) 2_646 .
C26 Cd1 N1 C9 -102.9(8) 2_646 .
N4 Cd1 N1 C17 141.1(5) . .
N2 Cd1 N1 C17 -87.7(5) . .
O1 Cd1 N1 C17 -24.7(6) 2_646 .
N6 Cd1 N1 C17 33.2(4) . .
O3 Cd1 N1 C17 -150.7(4) . .
O2 Cd1 N1 C17 88.6(5) 2_646 .
C26 Cd1 N1 C17 17.3(9) 2_646 .
N4 Cd1 N2 C2 37.0(6) . .
O1 Cd1 N2 C2 -161.8(5) 2_646 .
N6 Cd1 N2 C2 -70.3(5) . .
O3 Cd1 N2 C2 115.3(5) . .
O2 Cd1 N2 C2 167.8(4) 2_646 .
N1 Cd1 N2 C2 -14.8(5) . .
C26 Cd1 N2 C2 -175.3(5) 2_646 .
N4 Cd1 N2 C3 -148.7(6) . .
O1 Cd1 N2 C3 12.4(6) 2_646 .
N6 Cd1 N2 C3 104.0(6) . .
O3 Cd1 N2 C3 -70.5(6) . .
O2 Cd1 N2 C3 -17.9(8) 2_646 .
N1 Cd1 N2 C3 159.5(7) . .
C26 Cd1 N2 C3 -1.1(7) 2_646 .
N2 Cd1 N4 C10 -65.0(6) . .
O1 Cd1 N4 C10 150.4(5) 2_646 .
N6 Cd1 N4 C10 47.9(6) . .
O3 Cd1 N4 C10 -141.5(6) . .
O2 Cd1 N4 C10 144.7(6) 2_646 .
N1 Cd1 N4 C10 -14.0(5) . .
C26 Cd1 N4 C10 148.7(5) 2_646 .
N2 Cd1 N4 C11 125.1(6) . .
O1 Cd1 N4 C11 -19.5(9) 2_646 .
N6 Cd1 N4 C11 -122.0(7) . .
O3 Cd1 N4 C11 48.5(7) . .
O2 Cd1 N4 C11 -25.2(7) 2_646 .
N1 Cd1 N4 C11 176.1(7) . .
C26 Cd1 N4 C11 -21.2(7) 2_646 .
N4 Cd1 N6 C18 -87.5(5) . .
N2 Cd1 N6 C18 32.7(5) . .
O1 Cd1 N6 C18 125.4(5) 2_646 .
O3 Cd1 N6 C18 177.0(10) . .
O2 Cd1 N6 C18 178.7(5) 2_646 .
N1 Cd1 N6 C18 -23.5(4) . .
C26 Cd1 N6 C18 151.6(5) 2_646 .
N4 Cd1 N6 C19 105.4(6) . .
N2 Cd1 N6 C19 -134.4(6) . .
O1 Cd1 N6 C19 -41.7(6) 2_646 .
O3 Cd1 N6 C19 9.9(15) . .
O2 Cd1 N6 C19 11.6(6) 2_646 .
N1 Cd1 N6 C19 169.4(7) . .
C26 Cd1 N6 C19 -15.5(6) 2_646 .
C9 N1 C1 C2 -158.2(6) . .
C17 N1 C1 C2 72.6(7) . .
Cd1 N1 C1 C2 -41.9(6) . .
C3 N2 C2 N3 -0.4(8) . .
Cd1 N2 C2 N3 175.4(4) . .
C3 N2 C2 C1 179.5(6) . .
Cd1 N2 C2 C1 -4.8(9) . .
C8 N3 C2 N2 -0.1(8) . .
C8 N3 C2 C1 -179.9(7) . .
N1 C1 C2 N2 36.4(9) . .
N1 C1 C2 N3 -143.8(7) . .
C2 N2 C3 C4 179.5(8) . .
Cd1 N2 C3 C4 4.7(12) . .
C2 N2 C3 C8 0.6(8) . .
Cd1 N2 C3 C8 -174.1(5) . .
N2 C3 C4 C5 -177.4(7) . .
C8 C3 C4 C5 1.4(12) . .
C3 C4 C5 C6 -1.4(12) . .
C4 C5 C6 C7 1.2(13) . .
C5 C6 C7 C8 -0.9(12) . .
C2 N3 C8 C3 0.5(8) . .
C2 N3 C8 C7 -177.8(8) . .
N2 C3 C8 N3 -0.7(8) . .
C4 C3 C8 N3 -179.7(7) . .
N2 C3 C8 C7 177.8(7) . .
C4 C3 C8 C7 -1.2(12) . .
C6 C7 C8 N3 178.9(8) . .
C6 C7 C8 C3 0.9(12) . .
C1 N1 C9 C10 90.1(7) . .
C17 N1 C9 C10 -140.8(6) . .
Cd1 N1 C9 C10 -24.7(7) . .
C11 N4 C10 N5 -0.2(8) . .
Cd1 N4 C10 N5 -172.6(5) . .
C11 N4 C10 C9 177.4(7) . .
Cd1 N4 C10 C9 5.0(10) . .
C16 N5 C10 N4 -0.1(9) . .
C16 N5 C10 C9 -177.8(7) . .
N1 C9 C10 N4 16.9(11) . .
N1 C9 C10 N5 -165.8(7) . .
C10 N4 C11 C16 0.4(8) . .
Cd1 N4 C11 C16 171.4(5) . .
C10 N4 C11 C12 -179.5(8) . .
Cd1 N4 C11 C12 -8.5(13) . .
C16 C11 C12 C13 1.3(12) . .
N4 C11 C12 C13 -178.8(7) . .
C11 C12 C13 C14 -0.5(12) . .
C12 C13 C14 C15 0.2(13) . .
C13 C14 C15 C16 -0.7(13) . .
C10 N5 C16 C11 0.3(8) . .
C10 N5 C16 C15 -178.1(8) . .
C12 C11 C16 N5 179.5(7) . .
N4 C11 C16 N5 -0.4(8) . .
C12 C11 C16 C15 -1.9(12) . .
N4 C11 C16 C15 178.2(7) . .
C14 C15 C16 N5 179.8(8) . .
C14 C15 C16 C11 1.5(12) . .
C1 N1 C17 C18 -152.3(6) . .
C9 N1 C17 C18 77.7(7) . .
Cd1 N1 C17 C18 -38.8(6) . .
C19 N6 C18 N7 2.6(7) . .
Cd1 N6 C18 N7 -168.2(4) . .
C19 N6 C18 C17 -178.5(6) . .
Cd1 N6 C18 C17 10.7(8) . .
C24 N7 C18 N6 -3.1(8) . .
C25 N7 C18 N6 -178.7(6) . .
C24 N7 C18 C17 178.0(6) . .
C25 N7 C18 C17 2.4(10) . .
N1 C17 C18 N6 23.3(9) . .
N1 C17 C18 N7 -157.9(6) . .
C18 N6 C19 C24 -1.0(7) . .
Cd1 N6 C19 C24 167.2(5) . .
C18 N6 C19 C20 173.4(7) . .
Cd1 N6 C19 C20 -18.3(11) . .
N6 C19 C20 C21 -174.5(7) . .
C24 C19 C20 C21 -0.6(10) . .
C19 C20 C21 C22 -0.8(11) . .
C20 C21 C22 C23 1.6(12) . .
C21 C22 C23 C24 -1.1(11) . .
N6 C19 C24 N7 -0.8(8) . .
C20 C19 C24 N7 -175.9(6) . .
N6 C19 C24 C23 176.2(6) . .
C20 C19 C24 C23 1.1(10) . .
C18 N7 C24 C19 2.3(7) . .
C25 N7 C24 C19 177.7(6) . .
C18 N7 C24 C23 -174.3(7) . .
C25 N7 C24 C23 1.2(12) . .
C22 C23 C24 C19 -0.3(10) . .
C22 C23 C24 N7 175.8(7) . .
C18 N7 C25 C26 87.4(9) . .
C24 N7 C25 C26 -87.2(8) . .
N7 C25 C26 O1 16.3(10) . .
N7 C25 C26 O2 -164.7(7) . .
N7 C25 C26 Cd1 73(4) . 2_656
O2 C26 O1 Cd1 -7.5(8) . 2_656
C25 C26 O1 Cd1 171.5(6) . 2_656
O1 C26 O2 Cd1 6.9(8) . 2_656
C25 C26 O2 Cd1 -172.1(6) . 2_656
N4 Cd1 O3 C27 49.6(9) . .
N2 Cd1 O3 C27 -68.2(9) . .
O1 Cd1 O3 C27 -161.8(9) 2_646 .
N6 Cd1 O3 C27 146.2(12) . .
O2 Cd1 O3 C27 144.4(9) 2_646 .
N1 Cd1 O3 C27 -11.5(9) . .
C26 Cd1 O3 C27 172.3(9) 2_646 .
