#------------------------------------------------------------------------------
#$Date: 2019-09-13 10:49:42 +0300 (Fri, 13 Sep 2019) $
#$Revision: 218260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/38/7233830.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_7233830
loop_
_publ_author_name
'Xiao Cheng'
'Zhenyu Zhang'
'Houyu Zhang'
'Shenghua Han'
'Kaiqi Ye'
'Lu Wang'
'Hongyu Zhang'
'Yue Wang'
_publ_section_title
;
 CEE-active red/near-infrared fluorophores with triple-channel solid-state
 'ON/OFF' fluorescence switching
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7385
_journal_page_last               7391
_journal_paper_doi               10.1039/C4TC01099J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C38 H38 Be Cl6 N2 O6'
_chemical_formula_weight         840.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.76(3)
_cell_angle_beta                 108.27(3)
_cell_angle_gamma                106.81(3)
_cell_formula_units_Z            2
_cell_length_a                   12.210(2)
_cell_length_b                   12.505(3)
_cell_length_c                   15.530(3)
_cell_measurement_reflns_used    12565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.07
_cell_volume                     2039.2(11)
_computing_cell_refinement       'SHELXS-97 (Sheldrick, 1990)'
_computing_data_collection       'SHELXS-97 (Sheldrick, 1990)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19153
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.7550
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brown
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1299P)²+0.0639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                5270
_reflns_number_total             9013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-7385.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2039.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233830
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1 Be -0.1391(4) 0.6629(3) 0.1246(3) 0.0310(8) Uani 1 1 d . . .
O1 O -0.0721(2) 0.59812(17) 0.18851(14) 0.0342(5) Uani 1 1 d . . .
O2 O -0.1996(2) 0.57512(17) 0.01275(14) 0.0316(5) Uani 1 1 d . . .
O3 O 0.0624(2) 0.2864(2) 0.24095(17) 0.0468(6) Uani 1 1 d . . .
N1 N -0.4805(4) 0.2587(3) -0.5857(2) 0.0720(11) Uani 1 1 d . . .
C1 C -0.0621(3) 0.4981(2) 0.1535(2) 0.0285(6) Uani 1 1 d . . .
C2 C -0.0074(3) 0.4453(3) 0.2178(2) 0.0335(7) Uani 1 1 d . . .
H2A H 0.0180 0.4800 0.2834 0.040 Uiso 1 1 calc R . .
C3 C 0.0088(3) 0.3425(3) 0.1840(2) 0.0354(7) Uani 1 1 d . . .
C4 C -0.0299(3) 0.2882(3) 0.0853(2) 0.0367(7) Uani 1 1 d . . .
H4A H -0.0186 0.2190 0.0632 0.044 Uiso 1 1 calc R . .
C5 C -0.0835(3) 0.3369(3) 0.0228(2) 0.0344(7) Uani 1 1 d . . .
H5A H -0.1083 0.3003 -0.0424 0.041 Uiso 1 1 calc R . .
C6 C -0.1037(3) 0.4423(2) 0.0527(2) 0.0282(6) Uani 1 1 d . . .
C7 C -0.1711(3) 0.4876(2) -0.0148(2) 0.0291(6) Uani 1 1 d . . .
C8 C -0.2128(3) 0.4317(2) -0.1176(2) 0.0326(6) Uani 1 1 d . . .
H8A H -0.1830 0.3752 -0.1385 0.039 Uiso 1 1 calc R . .
C9 C -0.2918(3) 0.4583(3) -0.1827(2) 0.0353(7) Uani 1 1 d . . .
H9A H -0.3205 0.5146 -0.1598 0.042 Uiso 1 1 calc R . .
C10 C -0.3375(3) 0.4076(3) -0.2863(2) 0.0408(7) Uani 1 1 d . . .
C11 C -0.4367(4) 0.4251(3) -0.3455(3) 0.0529(10) Uani 1 1 d . . .
H11A H -0.4721 0.4712 -0.3178 0.063 Uiso 1 1 calc R . .
C12 C -0.4859(4) 0.3774(4) -0.4441(3) 0.0610(11) Uani 1 1 d . . .
H12A H -0.5533 0.3911 -0.4813 0.073 Uiso 1 1 calc R . .
C13 C -0.4338(4) 0.3080(3) -0.4883(2) 0.0550(10) Uani 1 1 d . . .
C14 C -0.3313(4) 0.2896(3) -0.4282(2) 0.0511(9) Uani 1 1 d . . .
H14A H -0.2950 0.2440 -0.4553 0.061 Uiso 1 1 calc R . .
C15 C -0.2859(3) 0.3379(3) -0.3315(2) 0.0427(8) Uani 1 1 d . . .
H15A H -0.2185 0.3246 -0.2937 0.051 Uiso 1 1 calc R . .
C16 C 0.1021(5) 0.3367(4) 0.3422(3) 0.0659(12) Uani 1 1 d . . .
H16A H 0.1381 0.2894 0.3741 0.099 Uiso 1 1 calc R . .
H16B H 0.0317 0.3389 0.3566 0.099 Uiso 1 1 calc R . .
H16C H 0.1630 0.4154 0.3638 0.099 Uiso 1 1 calc R . .
C17 C -0.5833(7) 0.2751(5) -0.6470(3) 0.099(2) Uani 1 1 d . . .
H17A H -0.6072 0.3281 -0.6097 0.149 Uiso 1 1 calc R . .
H17B H -0.6521 0.2005 -0.6805 0.149 Uiso 1 1 calc R . .
H17C H -0.5604 0.3080 -0.6925 0.149 Uiso 1 1 calc R . .
C18 C -0.4271(6) 0.1819(5) -0.6287(3) 0.0918(18) Uani 1 1 d . . .
H18A H -0.3580 0.1795 -0.5792 0.138 Uiso 1 1 calc R . .
H18B H -0.3989 0.2125 -0.6732 0.138 Uiso 1 1 calc R . .
H18C H -0.4895 0.1036 -0.6619 0.138 Uiso 1 1 calc R . .
O4 O -0.2394(2) 0.69470(17) 0.15685(15) 0.0342(5) Uani 1 1 d . . .
O5 O -0.0417(2) 0.78542(16) 0.12734(14) 0.0319(5) Uani 1 1 d . . .
O6 O -0.4399(2) 0.94754(19) 0.24133(18) 0.0446(6) Uani 1 1 d . . .
N2 N 0.5211(3) 1.2773(2) 0.0562(2) 0.0423(7) Uani 1 1 d . . .
C21 C -0.2440(3) 0.8000(2) 0.17321(19) 0.0279(6) Uani 1 1 d . . .
C22 C -0.3396(3) 0.8163(3) 0.1991(2) 0.0322(6) Uani 1 1 d . . .
H22A H -0.3961 0.7535 0.2055 0.039 Uiso 1 1 calc R . .
C23 C -0.3509(3) 0.9243(3) 0.2153(2) 0.0347(7) Uani 1 1 d . . .
C24 C -0.2669(3) 1.0207(3) 0.2056(2) 0.0391(7) Uani 1 1 d . . .
H24A H -0.2762 1.0929 0.2151 0.047 Uiso 1 1 calc R . .
C25 C -0.1724(3) 1.0075(3) 0.1824(2) 0.0355(7) Uani 1 1 d . . .
H25A H -0.1163 1.0720 0.1774 0.043 Uiso 1 1 calc R . .
C26 C -0.1562(3) 0.8975(2) 0.1652(2) 0.0274(6) Uani 1 1 d . . .
C27 C -0.0555(3) 0.8843(2) 0.14179(19) 0.0275(6) Uani 1 1 d . . .
C28 C 0.0361(3) 0.9816(2) 0.1329(2) 0.0299(6) Uani 1 1 d . . .
H28A H 0.0243 1.0522 0.1350 0.036 Uiso 1 1 calc R . .
C29 C 0.1377(3) 0.9701(2) 0.12165(19) 0.0289(6) Uani 1 1 d . . .
H29A H 0.1466 0.8993 0.1240 0.035 Uiso 1 1 calc R . .
C30 C 0.2342(3) 1.0524(2) 0.1065(2) 0.0289(6) Uani 1 1 d . . .
C31 C 0.2351(3) 1.1617(2) 0.0962(2) 0.0299(6) Uani 1 1 d . . .
H31A H 0.1707 1.1847 0.1009 0.036 Uiso 1 1 calc R . .
C32 C 0.3280(3) 1.2355(3) 0.0795(2) 0.0314(6) Uani 1 1 d . . .
H32A H 0.3248 1.3068 0.0724 0.038 Uiso 1 1 calc R . .
C33 C 0.4287(3) 1.2048(3) 0.0729(2) 0.0321(6) Uani 1 1 d . . .
C34 C 0.4289(3) 1.0954(3) 0.0847(2) 0.0370(7) Uani 1 1 d . . .
H34A H 0.4942 1.0728 0.0821 0.044 Uiso 1 1 calc R . .
C35 C 0.3341(3) 1.0227(3) 0.0998(2) 0.0367(7) Uani 1 1 d . . .
H35A H 0.3360 0.9507 0.1058 0.044 Uiso 1 1 calc R . .
C36 C -0.5212(4) 0.8570(3) 0.2597(3) 0.0510(9) Uani 1 1 d . . .
H36A H -0.5789 0.8846 0.2778 0.077 Uiso 1 1 calc R . .
H36B H -0.4735 0.8359 0.3107 0.077 Uiso 1 1 calc R . .
H36C H -0.5664 0.7891 0.2029 0.077 Uiso 1 1 calc R . .
C37 C 0.5239(4) 1.3919(3) 0.0488(3) 0.0511(9) Uani 1 1 d . . .
H37A H 0.4560 1.4061 0.0607 0.077 Uiso 1 1 calc R . .
H37B H 0.5161 1.3931 -0.0144 0.077 Uiso 1 1 calc R . .
H37C H 0.6014 1.4523 0.0952 0.077 Uiso 1 1 calc R . .
C38 C 0.6165(4) 1.2398(4) 0.0410(4) 0.0655(12) Uani 1 1 d . . .
H38A H 0.6042 1.1633 0.0483 0.098 Uiso 1 1 calc R . .
H38B H 0.6969 1.2954 0.0871 0.098 Uiso 1 1 calc R . .
H38C H 0.6119 1.2356 -0.0225 0.098 Uiso 1 1 calc R . .
C41 C 0.8261(5) 0.5925(4) 0.3518(3) 0.0690(12) Uani 1 1 d . . .
H41A H 0.8509 0.6152 0.3019 0.083 Uiso 1 1 calc R A 1
Cl1 Cl 0.6989(6) 0.4539(4) 0.2942(5) 0.0954(18) Uani 0.62(3) 1 d P B 1
Cl1A Cl 0.729(2) 0.4554(11) 0.329(2) 0.179(5) Uani 0.38(3) 1 d P B 2
Cl2 Cl 0.95987(18) 0.59397(18) 0.43965(9) 0.1082(6) Uani 1 1 d . B .
Cl3 Cl 0.77789(17) 0.70031(15) 0.40032(10) 0.0968(5) Uani 1 1 d . B .
C42 C 0.1417(8) 0.9777(7) 0.4453(5) 0.077(2) Uani 0.760(4) 1 d P C 1
H42A H 0.0855 1.0194 0.4287 0.092 Uiso 0.760(4) 1 calc PR C 1
Cl4 Cl 0.2886(3) 1.0663(2) 0.4602(2) 0.1373(12) Uani 0.760(4) 1 d P C 1
Cl5 Cl 0.1496(3) 0.9549(2) 0.55508(14) 0.0971(8) Uani 0.760(4) 1 d P C 1
Cl6 Cl 0.08351(17) 0.84419(15) 0.35363(10) 0.0711(6) Uani 0.760(4) 1 d P C 1
C421 C 0.172(4) 0.946(7) 0.439(6) 0.27(5) Uani 0.240(4) 1 d P C 2
H42B H 0.1290 0.8627 0.4007 0.328 Uiso 0.240(4) 1 calc PR C 2
Cl41 Cl 0.0600(14) 1.001(2) 0.3925(7) 0.276(12) Uani 0.240(4) 1 d P C 2
Cl51 Cl 0.296(2) 0.9841(16) 0.4067(17) 0.279(12) Uani 0.240(4) 1 d P C 2
Cl61 Cl 0.2082(15) 0.9378(16) 0.5450(9) 0.177(6) Uani 0.240(4) 1 d P C 2
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'
Be Be 0.0005 0.0002 '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'
Cl Cl 0.1484 0.1585 '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 Be1 O1 112.4(3) . .
O4 Be1 O5 107.0(2) . .
O1 Be1 O5 112.6(3) . .
O4 Be1 O2 112.7(3) . .
O1 Be1 O2 106.5(2) . .
O5 Be1 O2 105.6(2) . .
C1 O1 Be1 123.9(2) . .
C7 O2 Be1 123.9(2) . .
C3 O3 C16 117.5(3) . .
C13 N1 C17 121.7(4) . .
C13 N1 C18 119.7(4) . .
C17 N1 C18 118.5(4) . .
O1 C1 C2 118.6(3) . .
O1 C1 C6 122.1(3) . .
C2 C1 C6 119.3(2) . .
C3 C2 C1 120.3(3) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
O3 C3 C2 124.2(3) . .
O3 C3 C4 115.0(3) . .
C2 C3 C4 120.8(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 122.5(3) . .
C4 C5 H5A 118.8 . .
C6 C5 H5A 118.8 . .
C5 C6 C1 117.5(3) . .
C5 C6 C7 122.0(3) . .
C1 C6 C7 120.4(2) . .
O2 C7 C6 121.4(2) . .
O2 C7 C8 117.9(3) . .
C6 C7 C8 120.6(2) . .
C9 C8 C7 122.6(3) . .
C9 C8 H8A 118.7 . .
C7 C8 H8A 118.7 . .
C8 C9 C10 126.3(3) . .
C8 C9 H9A 116.9 . .
C10 C9 H9A 116.9 . .
C11 C10 C15 116.6(3) . .
C11 C10 C9 120.3(3) . .
C15 C10 C9 123.1(3) . .
C10 C11 C12 123.0(3) . .
C10 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C11 C12 C13 119.9(4) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
N1 C13 C12 121.5(4) . .
N1 C13 C14 120.8(4) . .
C12 C13 C14 117.7(3) . .
C15 C14 C13 120.6(3) . .
C15 C14 H14A 119.7 . .
C13 C14 H14A 119.7 . .
C14 C15 C10 122.2(4) . .
C14 C15 H15A 118.9 . .
C10 C15 H15A 118.9 . .
O3 C16 H16A 109.5 . .
O3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C21 O4 Be1 123.5(2) . .
C27 O5 Be1 124.8(2) . .
C23 O6 C36 117.7(2) . .
C33 N2 C38 120.5(3) . .
C33 N2 C37 121.5(3) . .
C38 N2 C37 118.0(3) . .
O4 C21 C22 118.1(3) . .
O4 C21 C26 122.6(2) . .
C22 C21 C26 119.3(2) . .
C23 C22 C21 120.9(3) . .
C23 C22 H22A 119.6 . .
C21 C22 H22A 119.6 . .
O6 C23 C22 124.5(3) . .
O6 C23 C24 114.9(3) . .
C22 C23 C24 120.6(3) . .
C25 C24 C23 119.5(3) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
C24 C25 C26 122.1(3) . .
C24 C25 H25A 118.9 . .
C26 C25 H25A 118.9 . .
C25 C26 C21 117.6(2) . .
C25 C26 C27 121.9(3) . .
C21 C26 C27 120.5(2) . .
O5 C27 C26 121.2(3) . .
O5 C27 C28 116.6(2) . .
C26 C27 C28 122.2(2) . .
C29 C28 C27 120.6(3) . .
C29 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
C28 C29 C30 129.0(3) . .
C28 C29 H29A 115.5 . .
C30 C29 H29A 115.5 . .
C35 C30 C31 116.6(3) . .
C35 C30 C29 119.0(3) . .
C31 C30 C29 124.5(3) . .
C32 C31 C30 122.1(3) . .
C32 C31 H31A 119.0 . .
C30 C31 H31A 119.0 . .
C31 C32 C33 120.9(3) . .
C31 C32 H32A 119.5 . .
C33 C32 H32A 119.5 . .
N2 C33 C34 121.7(3) . .
N2 C33 C32 121.3(3) . .
C34 C33 C32 117.0(3) . .
C35 C34 C33 120.8(3) . .
C35 C34 H34A 119.6 . .
C33 C34 H34A 119.6 . .
C34 C35 C30 122.6(3) . .
C34 C35 H35A 118.7 . .
C30 C35 H35A 118.7 . .
O6 C36 H36A 109.5 . .
O6 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O6 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37 H37A 109.5 . .
N2 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N2 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N2 C38 H38A 109.5 . .
N2 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N2 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Cl1A C41 Cl3 112.8(5) . .
Cl1A C41 Cl2 99.2(11) . .
Cl3 C41 Cl2 110.0(3) . .
Cl1A C41 Cl1 17.8(10) . .
Cl3 C41 Cl1 110.2(3) . .
Cl2 C41 Cl1 115.6(4) . .
Cl1A C41 H41A 120.5 . .
Cl3 C41 H41A 106.8 . .
Cl2 C41 H41A 106.8 . .
Cl1 C41 H41A 106.8 . .
Cl4 C42 Cl6 111.6(5) . .
Cl4 C42 Cl5 108.5(4) . .
Cl6 C42 Cl5 111.2(5) . .
Cl4 C42 H42A 108.4 . .
Cl6 C42 H42A 108.4 . .
Cl5 C42 H42A 108.4 . .
Cl61 C421 Cl51 114(3) . .
Cl61 C421 Cl41 121(5) . .
Cl51 C421 Cl41 115(2) . .
Cl61 C421 H42B 100.7 . .
Cl51 C421 H42B 100.7 . .
Cl41 C421 H42B 100.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Be1 O4 1.580(4) .
Be1 O1 1.585(4) .
Be1 O5 1.628(4) .
Be1 O2 1.648(4) .
O1 C1 1.315(3) .
O2 C7 1.274(3) .
O3 C3 1.363(4) .
O3 C16 1.430(4) .
N1 C13 1.367(5) .
N1 C17 1.416(6) .
N1 C18 1.472(6) .
C1 C2 1.408(4) .
C1 C6 1.431(4) .
C2 C3 1.380(4) .
C2 H2A 0.9300 .
C3 C4 1.403(4) .
C4 C5 1.347(4) .
C4 H4A 0.9300 .
C5 C6 1.422(4) .
C5 H5A 0.9300 .
C6 C7 1.439(4) .
C7 C8 1.458(4) .
C8 C9 1.333(4) .
C8 H8A 0.9300 .
C9 C10 1.455(4) .
C9 H9A 0.9300 .
C10 C11 1.377(5) .
C10 C15 1.414(5) .
C11 C12 1.381(5) .
C11 H11A 0.9300 .
C12 C13 1.407(6) .
C12 H12A 0.9300 .
C13 C14 1.418(6) .
C14 C15 1.358(5) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O4 C21 1.310(3) .
O5 C27 1.280(3) .
O6 C23 1.356(3) .
O6 C36 1.417(4) .
N2 C33 1.360(4) .
N2 C38 1.441(4) .
N2 C37 1.453(4) .
C21 C22 1.402(4) .
C21 C26 1.429(4) .
C22 C23 1.377(4) .
C22 H22A 0.9300 .
C23 C24 1.409(4) .
C24 C25 1.356(4) .
C24 H24A 0.9300 .
C25 C26 1.429(4) .
C25 H25A 0.9300 .
C26 C27 1.429(4) .
C27 C28 1.459(4) .
C28 C29 1.349(4) .
C28 H28A 0.9300 .
C29 C30 1.440(4) .
C29 H29A 0.9300 .
C30 C35 1.401(4) .
C30 C31 1.406(4) .
C31 C32 1.372(4) .
C31 H31A 0.9300 .
C32 C33 1.417(4) .
C32 H32A 0.9300 .
C33 C34 1.417(4) .
C34 C35 1.367(4) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C41 Cl1A 1.670(13) .
C41 Cl3 1.747(4) .
C41 Cl2 1.762(5) .
C41 Cl1 1.776(7) .
C41 H41A 0.9800 .
C42 Cl4 1.727(10) .
C42 Cl6 1.741(7) .
C42 Cl5 1.763(9) .
C42 H42A 0.9800 .
C421 Cl61 1.60(7) .
C421 Cl51 1.71(5) .
C421 Cl41 1.73(4) .
C421 H42B 0.9800 .
