#------------------------------------------------------------------------------
#$Date: 2021-11-09 01:14:31 +0200 (Tue, 09 Nov 2021) $
#$Revision: 270530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565135.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_1565135
loop_
_publ_author_name
'Zhu, Zhaoyang'
'Zhang, Xue'
'Guo, Xing'
'Wu, Qinghua'
'Li, Zhongxin'
'Yu, Changjiang'
'Hao, Erhong'
'Jiao, Lijuan'
'Zhao, Jianzhang'
_publ_section_title
;
 Orthogonally aligned cyclic BODIPY arrays with long-lived triplet excited
 states as efficient heavy-atom-free photosensitizers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04893G
_journal_year                    2021
_chemical_formula_moiety         '0.05(C72 H60 B3 Cl3 N6 O3)'
_chemical_formula_sum            'C H B Cl N O0.02'
_chemical_formula_weight         73.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2299wl
_audit_creation_date             2018-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                102.574(2)
_cell_angle_beta                 90.075(2)
_cell_angle_gamma                90.745(2)
_cell_formula_units_Z            44
_cell_length_a                   12.2187(5)
_cell_length_b                   13.6971(5)
_cell_length_c                   20.7232(8)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.02
_cell_volume                     3384.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.778
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1592
_refine_diff_density_max         2.991
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         15543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.715
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1224
_refine_ls_shift/su_max          1.230
_refine_ls_shift/su_mean         0.169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+2.5699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3463
_refine_ls_wR_factor_ref         0.3693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9541
_reflns_number_total             15543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04893g2.cif
_cod_data_source_block           20181221a
_cod_database_code               1565135
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H55)=Sof(Cl0A)=1-FVAR(1)
 Sof(H57)=Sof(Cl3)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C37(H37), C38(H38), C42(H42), C44(H44), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62),
  C66(H66), C68(H68)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.03995(13) 0.08916(15) 0.76483(8) 0.0819(5) Uani 1 1 d . . . . .
Cl2 Cl 0.54937(15) 0.12541(11) 0.58076(8) 0.0755(5) Uani 1 1 d . . . . .
O1 O 0.1591(3) 0.2398(2) 0.75045(15) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.3683(3) 0.2541(2) 0.68178(15) 0.0452(7) Uani 1 1 d . . . . .
O3 O 0.3564(3) 0.3610(2) 0.82966(15) 0.0466(8) Uani 1 1 d . . . . .
N1 N 0.0249(3) 0.1625(3) 0.66105(19) 0.0473(9) Uani 1 1 d . . . . .
N2 N 0.2002(3) 0.2348(3) 0.63282(18) 0.0417(8) Uani 1 1 d . . . . .
N3 N 0.5458(3) 0.3179(3) 0.64392(18) 0.0431(9) Uani 1 1 d . . . . .
N4 N 0.4575(3) 0.4079(3) 0.74749(18) 0.0413(8) Uani 1 1 d . . . . .
N5 N 0.2538(3) 0.4670(3) 0.92648(18) 0.0426(9) Uani 1 1 d . . . . .
N6 N 0.1594(3) 0.3926(3) 0.82163(17) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.2093(4) 0.0733(4) 0.6794(3) 0.0499(11) Uani 1 1 d . . . . .
C2 C 0.2275(5) 0.0359(4) 0.7361(3) 0.0642(14) Uani 1 1 d . . . . .
H2 H 0.200506 0.070247 0.776499 0.077 Uiso 1 1 calc R . . . .
C3 C 0.2854(6) -0.0519(5) 0.7332(4) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.295125 -0.076232 0.771317 0.099 Uiso 1 1 calc R . . . .
C4 C 0.3284(7) -0.1029(5) 0.6743(5) 0.101(3) Uani 1 1 d . . . . .
H4 H 0.367451 -0.161267 0.672441 0.122 Uiso 1 1 calc R . . . .
C5 C 0.3129(7) -0.0665(6) 0.6184(5) 0.102(3) Uani 1 1 d . . . . .
H5 H 0.342930 -0.099904 0.578639 0.122 Uiso 1 1 calc R . . . .
C6 C 0.2530(6) 0.0196(4) 0.6205(3) 0.0730(17) Uani 1 1 d . . . . .
H6 H 0.241854 0.041780 0.581646 0.088 Uiso 1 1 calc R . . . .
C7 C -0.0596(4) 0.1286(4) 0.6933(3) 0.0561(13) Uani 1 1 d . . . . .
C8 C -0.1570(5) 0.1307(5) 0.6609(3) 0.0640(15) Uani 1 1 d . . . . .
H8 H -0.225418 0.111457 0.673700 0.077 Uiso 1 1 calc R . . . .
C9 C -0.1336(4) 0.1668(4) 0.6057(3) 0.0592(13) Uani 1 1 d . . . . .
H9 H -0.183681 0.175829 0.573744 0.071 Uiso 1 1 calc R . . . .
C10 C -0.0220(4) 0.1877(4) 0.6059(2) 0.0497(11) Uani 1 1 d . . . . .
C11 C 0.0414(4) 0.2354(4) 0.5638(2) 0.0492(11) Uani 1 1 d . . . . .
C12 C 0.1488(4) 0.2583(4) 0.5778(2) 0.0459(10) Uani 1 1 d . . . . .
C13 C 0.2275(4) 0.3097(4) 0.5463(3) 0.0549(12) Uani 1 1 d . . . . .
H13 H 0.215997 0.333690 0.508221 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3212(4) 0.3177(4) 0.5814(3) 0.0532(12) Uani 1 1 d . . . . .
H14 H 0.385705 0.348792 0.572148 0.064 Uiso 1 1 calc R . . . .
C15 C 0.3037(4) 0.2697(3) 0.6355(2) 0.0431(10) Uani 1 1 d . . . . .
C16 C -0.0131(4) 0.2638(4) 0.5055(3) 0.0540(12) Uani 1 1 d . . . . .
C17 C -0.0137(5) 0.1940(5) 0.4446(3) 0.0703(16) Uani 1 1 d . . . . .
C18 C -0.0577(6) 0.2252(7) 0.3903(3) 0.091(2) Uani 1 1 d . . . . .
H18 H -0.057226 0.180829 0.349329 0.110 Uiso 1 1 calc R . . . .
C19 C -0.1018(6) 0.3184(7) 0.3945(3) 0.083(2) Uani 1 1 d . . . . .
C20 C -0.1039(5) 0.3812(6) 0.4556(4) 0.0773(18) Uani 1 1 d . . . . .
H20 H -0.136031 0.443472 0.459914 0.093 Uiso 1 1 calc R . . . .
C21 C -0.0600(5) 0.3556(4) 0.5117(3) 0.0603(14) Uani 1 1 d . . . . .
C22 C 0.0271(8) 0.0907(6) 0.4381(4) 0.099(2) Uani 1 1 d . . . . .
H22A H 0.091611 0.092146 0.464771 0.148 Uiso 1 1 calc GR . . . .
H22B H 0.044456 0.063100 0.392638 0.148 Uiso 1 1 calc GR . . . .
H22C H -0.028346 0.050120 0.452518 0.148 Uiso 1 1 calc GR . . . .
C23 C -0.1436(9) 0.3492(9) 0.3339(5) 0.135(4) Uani 1 1 d . . . . .
H23A H -0.084403 0.350027 0.303632 0.203 Uiso 1 1 calc GR . . . .
H23B H -0.174282 0.414749 0.346204 0.203 Uiso 1 1 calc GR . . . .
H23C H -0.199004 0.302400 0.313105 0.203 Uiso 1 1 calc GR . . . .
C24 C -0.0657(6) 0.4284(5) 0.5781(3) 0.0743(17) Uani 1 1 d . . . . .
H24A H -0.113659 0.401834 0.606843 0.111 Uiso 1 1 calc GR . . . .
H24B H -0.093176 0.491225 0.572073 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.006163 0.438416 0.597371 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.5394(4) 0.2330(4) 0.7456(2) 0.0481(11) Uani 1 1 d . . . . .
C26 C 0.6338(5) 0.2706(5) 0.7806(3) 0.0666(15) Uani 1 1 d . . . . .
H26 H 0.658858 0.334419 0.779025 0.080 Uiso 1 1 calc R . . . .
C27 C 0.6911(6) 0.2156(7) 0.8174(4) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.753008 0.243089 0.841001 0.105 Uiso 1 1 calc R . . . .
C28 C 0.6575(8) 0.1218(7) 0.8192(4) 0.102(3) Uani 1 1 d . . . . .
H28 H 0.696351 0.084681 0.843924 0.122 Uiso 1 1 calc R . . . .
C29 C 0.5637(7) 0.0804(6) 0.7837(5) 0.098(2) Uani 1 1 d . . . . .
H29 H 0.540022 0.015923 0.784691 0.118 Uiso 1 1 calc R . . . .
C30 C 0.5073(6) 0.1369(5) 0.7474(4) 0.0742(17) Uani 1 1 d . . . . .
H30 H 0.445786 0.109186 0.723438 0.089 Uiso 1 1 calc R . . . .
C31 C 0.5814(4) 0.2493(4) 0.5906(2) 0.0502(11) Uani 1 1 d . . . . .
C32 C 0.6384(5) 0.2930(4) 0.5479(3) 0.0585(13) Uani 1 1 d . . . . .
H32 H 0.669395 0.261094 0.508018 0.070 Uiso 1 1 calc R . . . .
C33 C 0.6411(4) 0.3942(4) 0.5755(3) 0.0561(13) Uani 1 1 d . . . . .
H33 H 0.675414 0.443240 0.557651 0.067 Uiso 1 1 calc R . . . .
C34 C 0.5841(4) 0.4100(4) 0.6341(2) 0.0454(10) Uani 1 1 d . . . . .
C35 C 0.5593(4) 0.4999(4) 0.6799(2) 0.0457(10) Uani 1 1 d . . . . .
C36 C 0.4988(4) 0.4971(3) 0.7347(2) 0.0456(10) Uani 1 1 d . . . . .
C37 C 0.4691(4) 0.5762(4) 0.7884(3) 0.0580(13) Uani 1 1 d . . . . .
H37 H 0.486455 0.643664 0.792715 0.070 Uiso 1 1 calc R . . . .
C38 C 0.4116(5) 0.5360(4) 0.8317(3) 0.0597(14) Uani 1 1 d . . . . .
H38 H 0.382556 0.570567 0.871549 0.072 Uiso 1 1 calc R . . . .
C39 C 0.4031(4) 0.4308(3) 0.8055(2) 0.0446(10) Uani 1 1 d . . . . .
C40 C 0.5970(5) 0.5979(4) 0.6659(3) 0.0600(14) Uani 1 1 d . . . . .
C41 C 0.5307(6) 0.6417(5) 0.6242(4) 0.0772(18) Uani 1 1 d . . . . .
C42 C 0.5614(9) 0.7323(6) 0.6120(5) 0.109(3) Uani 1 1 d . . . . .
H42 H 0.516208 0.761577 0.585621 0.131 Uiso 1 1 calc R . . . .
C43 C 0.6523(11) 0.7803(7) 0.6358(7) 0.127(4) Uani 1 1 d . . . . .
C44 C 0.7207(8) 0.7382(7) 0.6769(6) 0.126(4) Uani 1 1 d . . . . .
H44 H 0.784025 0.772128 0.694661 0.151 Uiso 1 1 calc R . . . .
C45 C 0.6931(5) 0.6422(5) 0.6917(4) 0.086(2) Uani 1 1 d . . . . .
C46 C 0.4253(7) 0.5905(7) 0.5947(5) 0.111(3) Uani 1 1 d . . . . .
H46A H 0.442555 0.530724 0.562701 0.167 Uiso 1 1 calc GR . . . .
H46B H 0.385521 0.634861 0.573493 0.167 Uiso 1 1 calc GR . . . .
H46C H 0.381458 0.573515 0.629109 0.167 Uiso 1 1 calc GR . . . .
C47 C 0.6909(15) 0.8828(8) 0.6277(10) 0.251(11) Uani 1 1 d . . . . .
H47A H 0.736498 0.875376 0.589256 0.376 Uiso 1 1 calc GR . . . .
H47B H 0.731991 0.915142 0.666077 0.376 Uiso 1 1 calc GR . . . .
H47C H 0.628700 0.922504 0.622524 0.376 Uiso 1 1 calc GR . . . .
C48 C 0.7633(7) 0.5966(7) 0.7341(6) 0.135(4) Uani 1 1 d . . . . .
H48A H 0.721281 0.583773 0.770599 0.203 Uiso 1 1 calc GR . . . .
H48B H 0.822987 0.641377 0.750571 0.203 Uiso 1 1 calc GR . . . .
H48C H 0.791426 0.534817 0.709028 0.203 Uiso 1 1 calc GR . . . .
C49 C 0.2286(5) 0.2706(4) 0.8921(2) 0.0514(12) Uani 1 1 d . . . . .
C50 C 0.1259(6) 0.2513(5) 0.9149(3) 0.0738(17) Uani 1 1 d . . . . .
H50 H 0.071710 0.299091 0.917516 0.089 Uiso 1 1 calc R . . . .
C51 C 0.1017(9) 0.1621(7) 0.9339(4) 0.104(3) Uani 1 1 d . . . . .
H51 H 0.031481 0.151230 0.948321 0.125 Uiso 1 1 calc R . . . .
C52 C 0.1762(12) 0.0924(7) 0.9320(4) 0.120(4) Uani 1 1 d . . . . .
H52 H 0.158722 0.033557 0.945343 0.145 Uiso 1 1 calc R . . . .
C53 C 0.2819(10) 0.1083(5) 0.9095(4) 0.103(3) Uani 1 1 d . . . . .
H53 H 0.334882 0.059659 0.907723 0.123 Uiso 1 1 calc R . . . .
C54 C 0.3074(6) 0.1975(5) 0.8897(3) 0.0730(17) Uani 1 1 d . . . . .
H54 H 0.377555 0.207830 0.874970 0.088 Uiso 1 1 calc R . . . .
C55 C 0.3185(4) 0.4849(4) 0.9809(2) 0.0497(11) Uani 1 1 d . . . . .
H55 H 0.367798 0.439417 0.991226 0.060 Uiso 0.092(4) 1 calc R . P A 2
C56 C 0.3019(5) 0.5795(4) 1.0190(3) 0.0580(13) Uani 1 1 d . . . . .
H56 H 0.336942 0.608316 1.058556 0.070 Uiso 1 1 calc R . . . .
C57 C 0.2238(5) 0.6227(4) 0.9871(2) 0.0554(13) Uani 1 1 d . . . . .
H57 H 0.195875 0.686613 1.001237 0.067 Uiso 0.908(4) 1 calc R . P A 1
C58 C 0.1936(4) 0.5538(3) 0.9298(2) 0.0443(10) Uani 1 1 d . . . . .
C59 C 0.1194(4) 0.5624(3) 0.8790(2) 0.0461(11) Uani 1 1 d . . . . .
C60 C 0.1044(4) 0.4841(4) 0.8265(2) 0.0466(11) Uani 1 1 d . . . . .
C61 C 0.0323(5) 0.4726(4) 0.7718(2) 0.0575(13) Uani 1 1 d . . . . .
H61 H -0.013508 0.521547 0.762552 0.069 Uiso 1 1 calc R . . . .
C62 C 0.0411(5) 0.3781(4) 0.7353(3) 0.0583(13) Uani 1 1 d . . . . .
H62 H 0.002094 0.350022 0.697010 0.070 Uiso 1 1 calc R . . . .
C63 C 0.1220(4) 0.3298(3) 0.7669(2) 0.0450(10) Uani 1 1 d . . . . .
C64 C 0.0549(4) 0.6554(4) 0.8814(2) 0.0503(11) Uani 1 1 d . . . . .
C65 C -0.0539(5) 0.6585(4) 0.9011(3) 0.0604(14) Uani 1 1 d . . . . .
C66 C -0.1148(6) 0.7433(5) 0.8997(3) 0.0770(18) Uani 1 1 d . . . . .
H66 H -0.187979 0.745213 0.912090 0.092 Uiso 1 1 calc R . . . .
C67 C -0.0683(7) 0.8244(5) 0.8801(4) 0.082(2) Uani 1 1 d . . . . .
C68 C 0.0397(7) 0.8210(4) 0.8616(3) 0.0774(19) Uani 1 1 d . . . . .
H68 H 0.070750 0.875860 0.848484 0.093 Uiso 1 1 calc R . . . .
C69 C 0.1037(5) 0.7385(4) 0.8620(3) 0.0613(14) Uani 1 1 d . . . . .
C70 C -0.1080(6) 0.5703(5) 0.9234(4) 0.082(2) Uani 1 1 d . . . . .
H70A H -0.132180 0.521454 0.885368 0.123 Uiso 1 1 calc GR . . . .
H70B H -0.169700 0.593488 0.950893 0.123 Uiso 1 1 calc GR . . . .
H70C H -0.056202 0.540671 0.948002 0.123 Uiso 1 1 calc GR . . . .
C71 C -0.1411(10) 0.9146(7) 0.8781(6) 0.144(4) Uani 1 1 d . . . . .
H71A H -0.174637 0.905726 0.835231 0.216 Uiso 1 1 calc GR . . . .
H71B H -0.097074 0.974687 0.886536 0.216 Uiso 1 1 calc GR . . . .
H71C H -0.196863 0.919783 0.911165 0.216 Uiso 1 1 calc GR . . . .
C72 C 0.2208(6) 0.7382(6) 0.8424(4) 0.0833(19) Uani 1 1 d . . . . .
H72A H 0.266293 0.738874 0.880275 0.125 Uiso 1 1 calc GR . . . .
H72B H 0.236687 0.796438 0.825122 0.125 Uiso 1 1 calc GR . . . .
H72C H 0.234971 0.679169 0.809070 0.125 Uiso 1 1 calc GR . . . .
B1 B 0.1485(4) 0.1763(4) 0.6820(3) 0.0439(11) Uani 1 1 d . . . . .
B2 B 0.4769(4) 0.3005(4) 0.7038(3) 0.0409(11) Uani 1 1 d . . . . .
B3 B 0.2512(5) 0.3716(4) 0.8684(3) 0.0455(12) Uani 1 1 d . . . . .
Cl3 Cl 0.40678(12) 0.39849(12) 0.99767(8) 0.0625(5) Uani 0.908(4) 1 d . . P A 1
Cl0A Cl 0.1714(11) 0.7401(9) 1.0185(5) 0.047(4) Uani 0.092(4) 1 d . . P A 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
C63 O1 B1 123.0(4) . . ?
C15 O2 B2 129.6(4) . . ?
C39 O3 B3 125.4(4) . . ?
C7 N1 C10 105.3(4) . . ?
C7 N1 B1 128.5(4) . . ?
C10 N1 B1 126.1(4) . . ?
C12 N2 B1 126.5(4) . . ?
C15 N2 C12 108.2(4) . . ?
C15 N2 B1 125.3(4) . . ?
C31 N3 C34 105.1(4) . . ?
C31 N3 B2 128.8(4) . . ?
C34 N3 B2 126.2(4) . . ?
C36 N4 B2 125.6(4) . . ?
C39 N4 C36 107.5(4) . . ?
C39 N4 B2 126.8(4) . . ?
C55 N5 C58 105.9(4) . . ?
C55 N5 B3 127.8(4) . . ?
C58 N5 B3 126.2(4) . . ?
C60 N6 B3 126.2(4) . . ?
C63 N6 C60 107.1(4) . . ?
C63 N6 B3 126.6(4) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 B1 122.2(5) . . ?
C6 C1 B1 120.8(5) . . ?
C3 C2 C1 121.3(6) . . ?
C4 C3 C2 120.5(7) . . ?
C5 C4 C3 119.1(7) . . ?
C4 C5 C6 120.9(7) . . ?
C5 C6 C1 121.4(7) . . ?
N1 C7 Cl1 121.8(4) . . ?
N1 C7 C8 111.5(5) . . ?
C8 C7 Cl1 126.7(4) . . ?
C7 C8 C9 106.4(5) . . ?
C8 C9 C10 108.1(5) . . ?
N1 C10 C9 108.7(4) . . ?
N1 C10 C11 120.7(4) . . ?
C9 C10 C11 130.4(5) . . ?
C10 C11 C16 119.1(4) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 C16 120.7(4) . . ?
N2 C12 C13 107.2(4) . . ?
C11 C12 N2 121.6(4) . . ?
C11 C12 C13 131.2(5) . . ?
C14 C13 C12 108.2(4) . . ?
C13 C14 C15 107.6(4) . . ?
O2 C15 N2 119.2(4) . . ?
O2 C15 C14 131.9(4) . . ?
N2 C15 C14 108.9(4) . . ?
C17 C16 C11 118.3(5) . . ?
C21 C16 C11 120.5(5) . . ?
C21 C16 C17 121.1(5) . . ?
C16 C17 C22 122.1(6) . . ?
C18 C17 C16 117.0(7) . . ?
C18 C17 C22 120.9(6) . . ?
C19 C18 C17 123.1(7) . . ?
C18 C19 C23 120.7(8) . . ?
C20 C19 C18 117.2(6) . . ?
C20 C19 C23 122.0(9) . . ?
C19 C20 C21 122.7(7) . . ?
C16 C21 C24 121.3(5) . . ?
C20 C21 C16 118.7(6) . . ?
C20 C21 C24 120.0(6) . . ?
C26 C25 B2 119.2(5) . . ?
C30 C25 C26 117.2(5) . . ?
C30 C25 B2 123.5(5) . . ?
C27 C26 C25 121.7(7) . . ?
C28 C27 C26 120.1(7) . . ?
C29 C28 C27 119.9(7) . . ?
C28 C29 C30 119.0(8) . . ?
C25 C30 C29 122.0(7) . . ?
N3 C31 Cl2 121.3(4) . . ?
N3 C31 C32 111.9(5) . . ?
C32 C31 Cl2 126.8(4) . . ?
C31 C32 C33 106.3(5) . . ?
C34 C33 C32 108.2(5) . . ?
N3 C34 C35 120.6(4) . . ?
C33 C34 N3 108.6(4) . . ?
C33 C34 C35 130.8(5) . . ?
C34 C35 C40 119.1(4) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 C40 120.6(4) . . ?
N4 C36 C37 107.9(4) . . ?
C35 C36 N4 122.3(4) . . ?
C35 C36 C37 129.8(5) . . ?
C38 C37 C36 107.9(5) . . ?
C37 C38 C39 107.6(4) . . ?
O3 C39 N4 120.6(4) . . ?
O3 C39 C38 130.2(4) . . ?
N4 C39 C38 109.1(4) . . ?
C41 C40 C35 117.6(5) . . ?
C45 C40 C35 121.0(6) . . ?
C45 C40 C41 121.3(6) . . ?
C40 C41 C46 120.7(6) . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 C46 120.3(8) . . ?
C43 C42 C41 123.2(10) . . ?
C42 C43 C44 119.2(8) . . ?
C42 C43 C47 127.2(14) . . ?
C44 C43 C47 113.5(14) . . ?
C43 C44 C45 120.4(8) . . ?
C40 C45 C44 116.8(8) . . ?
C40 C45 C48 121.7(7) . . ?
C44 C45 C48 121.4(8) . . ?
C50 C49 C54 117.2(6) . . ?
C50 C49 B3 119.8(5) . . ?
C54 C49 B3 123.0(5) . . ?
C49 C50 C51 121.6(8) . . ?
C52 C51 C50 121.6(9) . . ?
C51 C52 C53 119.2(7) . . ?
C52 C53 C54 119.9(8) . . ?
C49 C54 C53 120.5(8) . . ?
N5 C55 C56 111.2(5) . . ?
N5 C55 Cl3 122.4(4) . . ?
C56 C55 Cl3 126.4(4) . . ?
C55 C56 C57 106.6(5) . . ?
C56 C57 Cl0A 123.4(5) . . ?
C58 C57 C56 107.8(5) . . ?
C58 C57 Cl0A 128.7(6) . . ?
N5 C58 C59 121.1(4) . . ?
C57 C58 N5 108.5(4) . . ?
C57 C58 C59 130.4(5) . . ?
C58 C59 C64 121.8(4) . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 C64 118.5(4) . . ?
N6 C60 C61 107.6(4) . . ?
C59 C60 N6 121.9(4) . . ?
C59 C60 C61 130.3(5) . . ?
C62 C61 C60 108.4(5) . . ?
C61 C62 C63 106.8(4) . . ?
O1 C63 N6 120.1(4) . . ?
O1 C63 C62 129.8(4) . . ?
N6 C63 C62 110.0(4) . . ?
C65 C64 C59 119.7(4) . . ?
C65 C64 C69 120.2(5) . . ?
C69 C64 C59 120.1(5) . . ?
C64 C65 C70 121.2(5) . . ?
C66 C65 C64 119.2(5) . . ?
C66 C65 C70 119.6(6) . . ?
C67 C66 C65 121.1(6) . . ?
C66 C67 C68 119.2(6) . . ?
C66 C67 C71 118.4(8) . . ?
C68 C67 C71 122.4(7) . . ?
C67 C68 C69 122.1(6) . . ?
C64 C69 C72 121.3(5) . . ?
C68 C69 C64 118.3(6) . . ?
C68 C69 C72 120.4(6) . . ?
O1 B1 N1 110.3(4) . . ?
O1 B1 N2 108.3(4) . . ?
O1 B1 C1 108.8(4) . . ?
N1 B1 C1 113.4(4) . . ?
N2 B1 N1 104.6(4) . . ?
N2 B1 C1 111.4(4) . . ?
O2 B2 N3 111.1(4) . . ?
O2 B2 N4 108.4(4) . . ?
O2 B2 C25 109.6(4) . . ?
N3 B2 C25 112.1(4) . . ?
N4 B2 N3 105.1(4) . . ?
N4 B2 C25 110.4(4) . . ?
O3 B3 N5 111.6(4) . . ?
O3 B3 N6 107.3(4) . . ?
O3 B3 C49 108.3(4) . . ?
N5 B3 C49 113.5(4) . . ?
N6 B3 N5 104.4(4) . . ?
N6 B3 C49 111.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C7 1.701(6) . ?
Cl2 C31 1.705(5) . ?
O1 C63 1.294(6) . ?
O1 B1 1.498(6) . ?
O2 C15 1.297(5) . ?
O2 B2 1.491(6) . ?
O3 C39 1.298(6) . ?
O3 B3 1.509(6) . ?
N1 C7 1.362(6) . ?
N1 C10 1.389(6) . ?
N1 B1 1.568(7) . ?
N2 C12 1.400(6) . ?
N2 C15 1.343(6) . ?
N2 B1 1.557(6) . ?
N3 C31 1.360(6) . ?
N3 C34 1.397(6) . ?
N3 B2 1.560(6) . ?
N4 C36 1.394(6) . ?
N4 C39 1.352(6) . ?
N4 B2 1.572(6) . ?
N5 C55 1.352(6) . ?
N5 C58 1.395(6) . ?
N5 B3 1.573(6) . ?
N6 C60 1.414(6) . ?
N6 C63 1.341(6) . ?
N6 B3 1.551(7) . ?
C1 C2 1.400(8) . ?
C1 C6 1.393(8) . ?
C1 B1 1.593(8) . ?
C2 C3 1.393(9) . ?
C3 C4 1.375(12) . ?
C4 C5 1.370(12) . ?
C5 C6 1.389(10) . ?
C7 C8 1.371(8) . ?
C8 C9 1.369(8) . ?
C9 C10 1.389(7) . ?
C10 C11 1.423(7) . ?
C11 C12 1.361(7) . ?
C11 C16 1.505(7) . ?
C12 C13 1.425(7) . ?
C13 C14 1.346(7) . ?
C14 C15 1.433(7) . ?
C16 C17 1.406(8) . ?
C16 C21 1.370(8) . ?
C17 C18 1.397(9) . ?
C17 C22 1.485(10) . ?
C18 C19 1.377(11) . ?
C19 C20 1.368(10) . ?
C19 C23 1.500(10) . ?
C20 C21 1.394(8) . ?
C21 C24 1.515(9) . ?
C25 C26 1.394(8) . ?
C25 C30 1.376(8) . ?
C25 B2 1.597(7) . ?
C26 C27 1.379(9) . ?
C27 C28 1.353(12) . ?
C28 C29 1.405(13) . ?
C29 C30 1.381(10) . ?
C31 C32 1.360(7) . ?
C32 C33 1.379(8) . ?
C33 C34 1.377(7) . ?
C34 C35 1.418(7) . ?
C35 C36 1.363(7) . ?
C35 C40 1.501(7) . ?
C36 C37 1.425(7) . ?
C37 C38 1.346(8) . ?
C38 C39 1.429(7) . ?
C40 C41 1.415(9) . ?
C40 C45 1.368(9) . ?
C41 C42 1.367(10) . ?
C41 C46 1.520(11) . ?
C42 C43 1.322(15) . ?
C43 C44 1.408(16) . ?
C43 C47 1.519(12) . ?
C44 C45 1.449(12) . ?
C45 C48 1.466(13) . ?
C49 C50 1.384(8) . ?
C49 C54 1.392(8) . ?
C49 B3 1.586(7) . ?
C50 C51 1.392(10) . ?
C51 C52 1.321(14) . ?
C52 C53 1.404(15) . ?
C53 C54 1.402(10) . ?
C55 C56 1.380(7) . ?
C55 Cl3 1.702(5) . ?
C56 C57 1.372(8) . ?
C57 C58 1.392(7) . ?
C57 Cl0A 1.730(12) . ?
C58 C59 1.414(7) . ?
C59 C60 1.361(7) . ?
C59 C64 1.498(7) . ?
C60 C61 1.415(7) . ?
C61 C62 1.356(7) . ?
C62 C63 1.431(7) . ?
C64 C65 1.390(8) . ?
C64 C69 1.413(7) . ?
C65 C66 1.394(8) . ?
C65 C70 1.527(8) . ?
C66 C67 1.379(10) . ?
C67 C68 1.373(10) . ?
C67 C71 1.539(10) . ?
C68 C69 1.384(8) . ?
C69 C72 1.488(9) . ?
