#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:05:34 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568564.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_1568564
loop_
_publ_author_name
'Zou, Yang'
'Yu, Mingxin'
'Miao, Jingsheng'
'Huang, Taian'
'Liao, Shuokun'
'Cao, Xiaosong'
'Yang, Chuluo'
_publ_section_title
;
 Dynamic bond interactions fine-tune the properties of multiple resonance
 emitters towards highly efficient narrowband green OLEDs.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3326
_journal_page_last               3331
_journal_paper_doi               10.1039/d3sc00246b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C H2 Cl2), C51 H52 B N3'
_chemical_formula_sum            'C53 H56 B Cl4 N3'
_chemical_formula_weight         887.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.366(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.338(3)
_cell_length_b                   11.2565(11)
_cell_length_c                   16.2958(16)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.835
_cell_measurement_theta_min      2.281
_cell_volume                     5381.5(9)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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      170.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37789
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.874
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.7938. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 7_a.res in P2(1)/c
CELL   29.3380   11.2565   16.2958     90.00     90.37     90.00
SPGR P21/c
# Solvent Accessible Volume =      1269
# Electrons Found in S.A.V. =       234
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.162 0.624 0.860 !       3.56 eA-3
C102 0.200 0.921 0.349 !       2.75 eA-3
C103 0.697 0.767 0.294 !       2.63 eA-3
C104 0.748 0.579 0.220 !       2.52 eA-3
C105 0.689 0.711 0.265 !       2.48 eA-3
C106 0.242 0.149 0.252 !       2.29 eA-3
Q107 0.483 0.807 0.516 !       2.22 eA-3
C108 0.724 0.822 0.768 !       2.16 eA-3
Q109 0.893 0.267 0.479 !       2.08 eA-3
Q110 0.600 0.259 0.424 !       2.04 eA-3
Q111 0.383 0.700 0.499 !       1.99 eA-3
C112 0.233 0.997 0.312 !       1.88 eA-3
C113 0.733 0.713 0.280 !       1.84 eA-3
C114 0.197 0.481 0.858 !       1.68 eA-3
Q115 0.449 1.002 0.231 !       1.65 eA-3
Q116 0.174 0.527 0.315 !       1.62 eA-3
C117 0.229 0.467 0.829 !       1.61 eA-3
C118 0.828 0.030 0.701 !       1.60 eA-3
Q119 0.964 0.639 0.205 !       1.58 eA-3
Q120 0.586 0.538 0.640 !       1.57 eA-3
Q121 0.282 0.971 0.247 !       1.54 eA-3
C122 0.789 0.574 0.191 !       1.50 eA-3
Q123 0.766 0.261 0.438 !       1.49 eA-3
C124 0.811 0.575 0.206 !       1.48 eA-3
C125 0.766 0.750 0.295 !       1.47 eA-3
C126 0.878 0.404 0.156 !       1.40 eA-3
Q127 0.866 0.440 0.364 !       1.39 eA-3
Q128 0.353 0.242 0.450 !       1.36 eA-3
Q129 0.093 0.379 0.843 !       1.34 eA-3
Q130 0.138 0.229 0.154 !       1.34 eA-3
C131 0.246 0.210 0.783 !       1.34 eA-3
C132 0.201 0.992 0.286 !       1.33 eA-3
Q133 0.658 0.937 0.112 !       1.33 eA-3
Q134 0.107 0.611 0.218 !       1.32 eA-3
C135 0.145 0.043 0.215 !       1.29 eA-3
Q136 0.109 0.445 0.331 !       1.29 eA-3
Q137 0.691 0.716 0.530 !       1.29 eA-3
C138 0.734 0.786 0.317 !       1.29 eA-3
Q139 0.984 0.394 0.506 !       1.28 eA-3
Q140 0.297 0.589 0.309 !       1.28 eA-3
Q141 0.635 0.812 0.319 !       1.28 eA-3
Q142 0.706 0.208 0.061 !       1.27 eA-3
Q143 0.709 0.135 0.873 !       1.26 eA-3
Q144 0.672 0.786 0.890 !       1.25 eA-3
Q145 0.809 0.621 0.076 !       1.25 eA-3
Q146 0.476 0.398 0.273 !       1.24 eA-3
Q147 0.556 0.196 0.060 !       1.22 eA-3
Q148 0.476 0.791 0.037 !       1.22 eA-3
Q149 0.304 0.454 0.021 !       1.22 eA-3
Q150 0.661 0.013 0.155 !       1.21 eA-3
Q151 0.552 0.796 0.763 !       1.21 eA-3
C152 0.241 0.097 0.375 !       1.21 eA-3
C153 0.177 0.057 0.155 !       1.21 eA-3
Q154 0.027 0.740 0.524 !       1.21 eA-3
Q155 0.099 0.438 0.782 !       1.21 eA-3
Q156 0.905 0.855 0.437 !       1.21 eA-3
Q157 0.521 0.932 0.454 !       1.20 eA-3
Q158 0.883 0.505 0.091 !       1.18 eA-3
Q159 0.618 0.501 0.030 !       1.18 eA-3
C160 0.808 0.915 0.653 !       1.17 eA-3
Q161 0.216 0.575 0.298 !       1.17 eA-3
Q162 0.287 0.545 0.567 !       1.17 eA-3
Q163 0.499 0.978 0.654 !       1.17 eA-3
Q164 0.961 0.043 0.254 !       1.16 eA-3
Q165 0.321 0.420 0.708 !       1.16 eA-3
Q166 0.886 0.659 0.109 !       1.15 eA-3
Q167 0.174 0.540 0.564 !       1.15 eA-3
Q168 0.870 0.053 0.216 !       1.15 eA-3
Q169 0.226 0.217 0.013 !       1.15 eA-3
Q170 0.172 0.314 0.247 !       1.14 eA-3
Q171 0.962 0.752 0.267 !       1.13 eA-3
Q172 0.883 0.379 0.295 !       1.13 eA-3
Q173 0.122 0.562 0.953 !       1.13 eA-3
Q174 0.871 0.228 0.532 !       1.11 eA-3
C175 0.171 0.955 0.220 !       1.11 eA-3
Q176 0.049 0.899 0.392 !       1.11 eA-3
Q177 0.429 0.053 0.752 !       1.09 eA-3
Q178 0.759 0.665 0.090 !       1.09 eA-3
Q179 0.889 0.064 0.516 !       1.09 eA-3
Q180 0.862 0.264 0.423 !       1.09 eA-3
Q181 0.704 0.613 0.310 !       1.09 eA-3
Q182 0.766 0.449 0.258 !       1.08 eA-3
Q183 0.301 0.315 0.791 !       1.08 eA-3
Q184 0.538 0.374 0.423 !       1.08 eA-3
Q185 0.788 0.663 0.826 !       1.07 eA-3
Q186 0.011 0.069 0.265 !       1.07 eA-3
Q187 0.548 0.862 0.893 !       1.06 eA-3
Q188 0.391 0.257 0.172 !       1.06 eA-3
Q189 0.740 0.043 0.172 !       1.06 eA-3
Q190 0.529 0.198 0.408 !       1.06 eA-3
Q191 0.525 0.193 0.652 !       1.06 eA-3
Q192 0.709 0.564 0.112 !       1.04 eA-3
Q193 0.008 0.844 0.895 !       1.04 eA-3
C194 0.719 0.822 0.325 !       1.03 eA-3
Q195 0.307 0.862 0.280 !       1.03 eA-3
Q196 0.805 0.500 0.437 !       1.03 eA-3
Q197 0.827 0.700 0.079 !       1.02 eA-3
Q198 0.155 0.209 0.309 !       1.02 eA-3
Q199 0.343 0.166 0.672 !       1.02 eA-3
;
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.1221
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3676
_refine_ls_wR_factor_ref         0.4253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             10722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00246b2.cif
_cod_data_source_block           7_sq
_cod_depositor_comments
'Adding full bibliography for 1568563--1568564.cif.'
_cod_original_cell_volume        5381.4(9)
_cod_database_code               1568564
_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.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.767(3)
 0.233(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C38-C0AA \\sim C38-C01P
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C01P) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: Cl3(0.75) C01P(0.5) H01D(0.5) H01E(0.5) H01F(0.5) H50A(0.75)
 H50B(0.75) H50C(0.25) H50D(0.25) Cl2(0.25) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 H0AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C50(H50C,H50D)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C7(H7), C11(H11), C4(H4), C42(H42), C16(H16), C2(H2), C25(H25),
 C36(H36), C3(H3), C37(H37), C45(H45), C43(H43), C13(H13), C1(H1), C14(H14)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C48(H48A,H48B,H48C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C47(H47A,
 H47B,H47C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C01N(H01A,H01B,H01C),
 C01P(H01D,H01E,H01F), C0AA(H0AA,H0AB,H0AC)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Cl5 Cl 0.39056(9) 0.7904(2) 0.0407(2) 0.0808(8) Uani 1 1 d . . . . .
Cl4 Cl 0.47919(9) 0.6800(3) 0.0583(2) 0.0895(9) Uani 1 1 d . . . . .
Cl1 Cl 0.01445(12) 0.6775(4) 0.5005(3) 0.1097(11) Uani 1 1 d . . . . .
Cl3 Cl 0.11237(19) 0.6592(6) 0.5374(5) 0.1089(18) Uani 0.75 1 d . . P A 1
N1 N 0.17500(17) 0.5307(4) 0.3174(3) 0.0318(11) Uani 1 1 d . . . . .
N2 N 0.26174(17) 0.9357(4) -0.0039(3) 0.0327(11) Uani 1 1 d . . . . .
N3 N 0.33979(18) 0.5435(5) 0.3455(4) 0.0366(12) Uani 1 1 d . . . . .
C23 C 0.3394(2) 0.4356(5) 0.3895(4) 0.0336(13) Uani 1 1 d . . . . .
C27 C 0.3892(2) 0.2776(6) 0.4316(5) 0.0397(15) Uani 1 1 d . . . . .
H27 H 0.418835 0.244406 0.436910 0.048 Uiso 1 1 calc R . . . .
C24 C 0.3005(2) 0.3835(5) 0.4226(4) 0.0344(14) Uani 1 1 d . . . . .
C8 C 0.2995(2) 0.5840(5) 0.3061(4) 0.0355(14) Uani 1 1 d . . . . .
C22 C 0.3831(2) 0.3867(6) 0.3945(4) 0.0362(14) Uani 1 1 d . . . . .
C5 C 0.2635(2) 0.7698(5) 0.1249(4) 0.0328(13) Uani 1 1 d . . . . .
C9 C 0.2575(2) 0.5423(5) 0.3369(4) 0.0326(13) Uani 1 1 d . . . . .
C41 C 0.1301(2) 0.5456(5) 0.2835(5) 0.0380(15) Uani 1 1 d . . . . .
C7 C 0.3014(2) 0.6562(6) 0.2367(4) 0.0364(14) Uani 1 1 d . . . . .
H7 H 0.330187 0.683814 0.218179 0.044 Uiso 1 1 calc R . . . .
C33 C 0.1723(2) 0.4430(6) 0.3791(4) 0.0358(14) Uani 1 1 d . . . . .
C34 C 0.1270(2) 0.4009(6) 0.3838(4) 0.0349(14) Uani 1 1 d . . . . .
C35 C 0.1497(2) 0.2738(6) 0.4954(5) 0.0406(15) Uani 1 1 d . . . . .
C17 C 0.4137(2) 0.4744(5) 0.3576(5) 0.0381(15) Uani 1 1 d . . . . .
C11 C 0.2206(2) 0.6440(6) 0.2211(4) 0.0349(14) Uani 1 1 d . . . . .
H11 H 0.193736 0.662751 0.190896 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2174(2) 0.5736(5) 0.2902(4) 0.0335(14) Uani 1 1 d . . . . .
C26 C 0.3508(2) 0.2156(5) 0.4617(5) 0.0378(15) Uani 1 1 d . . . . .
C4 C 0.2937(2) 0.8655(6) 0.1225(4) 0.0394(15) Uani 1 1 d . . . . .
H4 H 0.315896 0.875515 0.164640 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2626(2) 0.6881(6) 0.1947(5) 0.0384(15) Uani 1 1 d . . . . .
C42 C 0.1121(2) 0.6256(6) 0.2265(5) 0.0394(15) Uani 1 1 d . . . . .
H42 H 0.130962 0.682712 0.200463 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4601(2) 0.4793(6) 0.3532(4) 0.0376(14) Uani 1 1 d . . . . .
H16 H 0.477899 0.415398 0.373925 0.045 Uiso 1 1 calc R . . . .
C2 C 0.2326(3) 0.8428(6) -0.0046(5) 0.0442(16) Uani 1 1 d . . . . .
H2 H 0.211525 0.834102 -0.048650 0.053 Uiso 1 1 calc R . . . .
C25 C 0.3076(2) 0.2715(6) 0.4571(5) 0.0400(15) Uani 1 1 d . . . . .
H25 H 0.282057 0.230558 0.478691 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4819(2) 0.5795(6) 0.3179(5) 0.0435(16) Uani 1 1 d . . . . .
C36 C 0.1168(2) 0.3161(6) 0.4423(5) 0.0393(15) Uani 1 1 d . . . . .
H36 H 0.086515 0.286526 0.445940 0.047 Uiso 1 1 calc R . . . .
C3 C 0.2909(2) 0.9472(6) 0.0571(5) 0.0404(15) Uani 1 1 d . . . . .
H3 H 0.311062 1.013309 0.057041 0.049 Uiso 1 1 calc R . . . .
C37 C 0.1947(2) 0.3220(6) 0.4888(5) 0.0390(15) Uani 1 1 d . . . . .
H37 H 0.217154 0.295513 0.526847 0.047 Uiso 1 1 calc R . . . .
C45 C 0.0544(2) 0.4635(5) 0.3052(5) 0.0388(15) Uani 1 1 d . . . . .
H45 H 0.034956 0.409746 0.333150 0.047 Uiso 1 1 calc R . . . .
C12 C 0.3857(2) 0.5671(6) 0.3294(4) 0.0405(15) Uani 1 1 d . . . . .
C32 C 0.2075(2) 0.4047(5) 0.4304(4) 0.0345(14) Uani 1 1 d . . . . .
C43 C 0.0656(2) 0.6193(7) 0.2089(5) 0.0439(16) Uani 1 1 d . . . . .
H43 H 0.053407 0.673148 0.169590 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4066(3) 0.6674(6) 0.2940(5) 0.0481(18) Uani 1 1 d . . . . .
H13 H 0.388687 0.731793 0.274243 0.058 Uiso 1 1 calc R . . . .
C1 C 0.2332(2) 0.7595(6) 0.0589(4) 0.0388(15) Uani 1 1 d . . . . .
H1 H 0.212634 0.694459 0.057024 0.047 Uiso 1 1 calc R . . . .
C40 C 0.0997(2) 0.4659(6) 0.3237(4) 0.0382(14) Uani 1 1 d . . . . .
C44 C 0.0361(2) 0.5395(6) 0.2451(5) 0.0412(16) Uani 1 1 d . . . . .
C14 C 0.4535(3) 0.6702(6) 0.2885(5) 0.0463(17) Uani 1 1 d . . . . .
H14 H 0.467300 0.737280 0.263445 0.056 Uiso 1 1 calc R . . . .
C18 C 0.5340(2) 0.5881(6) 0.3154(5) 0.0446(17) Uani 1 1 d . . . . .
C28 C 0.3567(3) 0.0877(6) 0.4927(5) 0.0478(18) Uani 1 1 d . . . . .
C20 C 0.5531(3) 0.5986(8) 0.4027(6) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.540594 0.669612 0.429052 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.586410 0.604721 0.400737 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.544570 0.528027 0.434372 0.084 Uiso 1 1 calc GR . . . .
C38 C 0.1392(3) 0.1851(7) 0.5638(6) 0.056(2) Uani 1 1 d D . . . .
C21 C 0.5537(3) 0.4781(7) 0.2761(7) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.539041 0.407420 0.298958 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.586591 0.474715 0.287036 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.548356 0.480898 0.216682 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.3916(3) 0.0854(8) 0.5663(7) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.421908 0.108054 0.546505 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.392954 0.005193 0.589517 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.381880 0.141593 0.608612 0.100 Uiso 1 1 calc GR . . . .
C46 C -0.0136(2) 0.5290(6) 0.2186(6) 0.0489(18) Uani 1 1 d . . . . .
C31 C 0.3128(3) 0.0327(7) 0.5226(7) 0.066(3) Uani 1 1 d . . . . .
H31A H 0.296864 0.089120 0.558113 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.319649 -0.039862 0.553516 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.293293 0.013011 0.475373 0.099 Uiso 1 1 calc GR . . . .
B1 B 0.2560(3) 0.4667(6) 0.4199(4) 0.0326(15) Uani 1 1 d . . . . .
C48 C -0.0175(4) 0.4615(11) 0.1404(9) 0.085(3) Uani 1 1 d . . . . .
H48A H -0.006613 0.510867 0.094995 0.128 Uiso 1 1 calc GR . . . .
H48B H -0.049412 0.439913 0.130632 0.128 Uiso 1 1 calc GR . . . .
H48C H 0.001054 0.389203 0.143980 0.128 Uiso 1 1 calc GR . . . .
C19 C 0.5503(3) 0.6949(8) 0.2675(8) 0.070(3) Uani 1 1 d . . . . .
H19A H 0.536482 0.694115 0.212628 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.583576 0.692057 0.262708 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.541442 0.767782 0.296201 0.106 Uiso 1 1 calc GR . . . .
C30 C 0.3739(4) 0.0082(8) 0.4217(8) 0.083(4) Uani 1 1 d . . . . .
H30A H 0.350014 0.001504 0.379523 0.125 Uiso 1 1 calc GR . . . .
H30B H 0.381242 -0.071005 0.442929 0.125 Uiso 1 1 calc GR . . . .
H30C H 0.401183 0.043744 0.397631 0.125 Uiso 1 1 calc GR . . . .
C47 C -0.0351(3) 0.6539(8) 0.2066(7) 0.064(2) Uani 1 1 d . . . . .
H47A H -0.030767 0.700763 0.256737 0.095 Uiso 1 1 calc GR . . . .
H47B H -0.067708 0.645543 0.194941 0.095 Uiso 1 1 calc GR . . . .
H47C H -0.020241 0.694107 0.160608 0.095 Uiso 1 1 calc GR . . . .
C51 C 0.4425(3) 0.7608(10) -0.0040(8) 0.075(3) Uani 1 1 d . . . . .
H51A H 0.457287 0.837021 -0.018480 0.090 Uiso 1 1 calc R . . . .
H51B H 0.437257 0.716168 -0.055543 0.090 Uiso 1 1 calc R . . . .
C39 C 0.1787(4) 0.1049(10) 0.5850(8) 0.083(4) Uani 1 1 d . . . . .
H39A H 0.188797 0.063432 0.535518 0.125 Uiso 1 1 calc GR . . . .
H39B H 0.168998 0.046542 0.626052 0.125 Uiso 1 1 calc GR . . . .
H39C H 0.203819 0.152424 0.607343 0.125 Uiso 1 1 calc GR . . . .
C49 C -0.0440(3) 0.4726(10) 0.2886(9) 0.088(4) Uani 1 1 d . . . . .
H49A H -0.029208 0.400795 0.309752 0.132 Uiso 1 1 calc GR . . . .
H49B H -0.074042 0.452144 0.265980 0.132 Uiso 1 1 calc GR . . . .
H49C H -0.047617 0.530173 0.333185 0.132 Uiso 1 1 calc GR . . . .
C01N C 0.1001(5) 0.1014(17) 0.5339(13) 0.163(10) Uani 1 1 d . . . . .
H01A H 0.070547 0.139088 0.544403 0.245 Uiso 1 1 calc GR . . . .
H01B H 0.101812 0.025813 0.563574 0.245 Uiso 1 1 calc GR . . . .
H01C H 0.103220 0.086811 0.474919 0.245 Uiso 1 1 calc GR . . . .
C01P C 0.1407(10) 0.251(3) 0.6461(14) 0.093(8) Uani 0.5 1 d D U P B 1
H01D H 0.161138 0.319691 0.641784 0.140 Uiso 0.5 1 calc GR . P B 1
H01E H 0.152012 0.197421 0.689017 0.140 Uiso 0.5 1 calc GR . P B 1
H01F H 0.110019 0.278286 0.660092 0.140 Uiso 0.5 1 calc GR . P B 1
C50 C 0.0674(5) 0.666(2) 0.4660(11) 0.138(7) Uani 1 1 d . . . . .
H50A H 0.073034 0.735272 0.429713 0.166 Uiso 0.75 1 calc R . P A 1
H50B H 0.068961 0.594229 0.431292 0.166 Uiso 0.75 1 calc R . P A 1
H50C H 0.076103 0.581381 0.464637 0.166 Uiso 0.25 1 calc R . P A 2
H50D H 0.068308 0.696669 0.408974 0.166 Uiso 0.25 1 calc R . P A 2
Cl2 Cl 0.1051(9) 0.740(3) 0.522(2) 0.169(12) Uani 0.25 1 d . . P A 2
C0AA C 0.1150(7) 0.2439(19) 0.6327(11) 0.064(5) Uani 0.5 1 d D U P B 2
H0AA H 0.136195 0.295535 0.662608 0.096 Uiso 0.5 1 calc GR . P B 2
H0AB H 0.102979 0.183319 0.669971 0.096 Uiso 0.5 1 calc GR . P B 2
H0AC H 0.089699 0.291540 0.610790 0.096 Uiso 0.5 1 calc GR . P B 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'
Cl Cl 0.1484 0.1585 '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'
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
C33 N1 C41 107.4(5) . . ?
C10 N1 C41 130.5(6) . . ?
C10 N1 C33 121.2(5) . . ?
C2 N2 B1 116.3(5) . 4_575 ?
C3 N2 C2 119.5(6) . . ?
C3 N2 B1 124.1(5) . 4_575 ?
C23 N3 C8 119.8(5) . . ?
C12 N3 C23 105.6(5) . . ?
C12 N3 C8 130.9(5) . . ?
C24 C23 N3 124.7(6) . . ?
C24 C23 C22 124.3(6) . . ?
C22 C23 N3 111.0(6) . . ?
C22 C27 H27 120.3 . . ?
C22 C27 C26 119.3(6) . . ?
C26 C27 H27 120.3 . . ?
C23 C24 C25 114.6(6) . . ?
C23 C24 B1 114.3(6) . . ?
C25 C24 B1 131.0(6) . . ?
C9 C8 N3 117.3(6) . . ?
C7 C8 N3 121.1(6) . . ?
C7 C8 C9 121.5(6) . . ?
C23 C22 C17 105.9(6) . . ?
C27 C22 C23 119.5(6) . . ?
C27 C22 C17 134.6(6) . . ?
C4 C5 C6 121.4(6) . . ?
C1 C5 C4 116.3(6) . . ?
C1 C5 C6 122.3(6) . . ?
C8 C9 C10 116.1(6) . . ?
C8 C9 B1 120.5(6) . . ?
C10 C9 B1 123.4(6) . . ?
C42 C41 N1 132.5(6) . . ?
C42 C41 C40 118.4(6) . . ?
C40 C41 N1 108.9(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
N1 C33 C34 109.3(5) . . ?
C32 C33 N1 126.8(6) . . ?
C32 C33 C34 123.9(6) . . ?
C33 C34 C40 107.9(6) . . ?
C36 C34 C33 118.4(6) . . ?
C36 C34 C40 133.6(6) . . ?
C36 C35 C37 117.7(6) . . ?
C36 C35 C38 122.8(6) . . ?
C37 C35 C38 119.4(7) . . ?
C16 C17 C22 131.4(6) . . ?
C16 C17 C12 122.3(6) . . ?
C12 C17 C22 106.1(6) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C6 121.2(6) . . ?
C6 C11 H11 119.4 . . ?
N1 C10 C9 118.0(6) . . ?
C11 C10 N1 121.1(6) . . ?
C11 C10 C9 120.9(6) . . ?
C27 C26 C25 118.4(6) . . ?
C27 C26 C28 119.2(6) . . ?
C25 C26 C28 122.2(6) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C7 C6 C5 122.3(6) . . ?
C7 C6 C11 118.9(6) . . ?
C11 C6 C5 118.8(6) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 C41 118.1(6) . . ?
C43 C42 H42 121.0 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
N2 C2 H2 119.7 . . ?
N2 C2 C1 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C24 C25 C26 123.6(6) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C16 C15 C18 120.8(6) . . ?
C14 C15 C16 116.7(6) . . ?
C14 C15 C18 122.4(6) . . ?
C34 C36 H36 119.4 . . ?
C35 C36 C34 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
N2 C3 C4 122.8(6) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C35 C37 H37 118.0 . . ?
C32 C37 C35 124.0(6) . . ?
C32 C37 H37 118.0 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.7(6) . . ?
C44 C45 H45 119.7 . . ?
N3 C12 C17 111.1(5) . . ?
N3 C12 C13 130.5(6) . . ?
C17 C12 C13 118.3(6) . . ?
C33 C32 B1 117.3(6) . . ?
C37 C32 C33 114.7(6) . . ?
C37 C32 B1 127.9(6) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 C42 124.0(7) . . ?
C44 C43 H43 118.0 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.6 . . ?
C5 C1 C2 121.4(6) . . ?
C5 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C41 C40 C34 106.4(6) . . ?
C45 C40 C41 121.6(6) . . ?
C45 C40 C34 132.0(6) . . ?
C45 C44 C46 120.7(6) . . ?
C43 C44 C45 117.2(6) . . ?
C43 C44 C46 122.0(7) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 C15 123.5(6) . . ?
C13 C14 H14 118.2 . . ?
C20 C18 C15 109.8(6) . . ?
C21 C18 C15 110.1(6) . . ?
C21 C18 C20 108.6(7) . . ?
C21 C18 C19 108.0(7) . . ?
C19 C18 C15 112.5(6) . . ?
C19 C18 C20 107.7(7) . . ?
C26 C28 C29 109.7(6) . . ?
C26 C28 C30 109.4(7) . . ?
C31 C28 C26 113.3(6) . . ?
C31 C28 C29 107.5(7) . . ?
C31 C28 C30 106.6(7) . . ?
C30 C28 C29 110.2(8) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C38 C01N 108.4(8) . . ?
C35 C38 C01P 108.5(13) . . ?
C39 C38 C35 113.7(7) . . ?
C39 C38 C01N 105.8(10) . . ?
C39 C38 C01P 94.1(15) . . ?
C01P C38 C01N 125.6(15) . . ?
C0AA C38 C35 111.0(10) . . ?
C0AA C38 C39 117.7(11) . . ?
C0AA C38 C01N 98.6(14) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C46 C47 110.6(6) . . ?
C44 C46 C49 111.7(7) . . ?
C48 C46 C44 110.6(7) . . ?
C48 C46 C47 109.0(8) . . ?
C48 C46 C49 111.8(9) . . ?
C47 C46 C49 102.9(7) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 B1 N2 106.5(5) . 4_576 ?
C9 B1 N2 106.0(5) . 4_576 ?
C9 B1 C24 107.8(5) . . ?
C32 B1 N2 107.1(5) . 4_576 ?
C32 B1 C24 117.9(5) . . ?
C32 B1 C9 110.7(5) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl5 C51 Cl4 113.6(6) . . ?
Cl5 C51 H51A 108.8 . . ?
Cl5 C51 H51B 108.8 . . ?
Cl4 C51 H51A 108.8 . . ?
Cl4 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C01N H01A 109.5 . . ?
C38 C01N H01B 109.5 . . ?
C38 C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
C38 C01P H01D 109.5 . . ?
C38 C01P H01E 109.5 . . ?
C38 C01P H01F 109.5 . . ?
H01D C01P H01E 109.5 . . ?
H01D C01P H01F 109.5 . . ?
H01E C01P H01F 109.5 . . ?
Cl1 C50 Cl3 118.6(10) . . ?
Cl1 C50 H50A 107.7 . . ?
Cl1 C50 H50B 107.7 . . ?
Cl1 C50 H50C 108.9 . . ?
Cl1 C50 H50D 108.9 . . ?
Cl3 C50 H50A 107.7 . . ?
Cl3 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
H50C C50 H50D 107.7 . . ?
Cl2 C50 Cl1 113.5(14) . . ?
Cl2 C50 H50C 108.9 . . ?
Cl2 C50 H50D 108.9 . . ?
C38 C0AA H0AA 109.5 . . ?
C38 C0AA H0AB 109.5 . . ?
C38 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
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
Cl5 C51 1.726(10) . ?
Cl4 C51 1.733(11) . ?
Cl1 C50 1.660(14) . ?
Cl3 C50 1.757(18) . ?
N1 C41 1.434(9) . ?
N1 C33 1.411(8) . ?
N1 C10 1.410(8) . ?
N2 C2 1.350(9) . ?
N2 C3 1.314(9) . ?
N2 B1 1.667(9) 4_575 ?
N3 C23 1.410(8) . ?
N3 C8 1.418(8) . ?
N3 C12 1.399(9) . ?
C23 C24 1.394(9) . ?
C23 C22 1.398(9) . ?
C27 H27 0.9500 . ?
C27 C22 1.380(9) . ?
C27 C26 1.416(10) . ?
C24 C25 1.395(9) . ?
C24 B1 1.609(9) . ?
C8 C9 1.414(9) . ?
C8 C7 1.393(10) . ?
C22 C17 1.465(9) . ?
C5 C4 1.396(9) . ?
C5 C6 1.463(10) . ?
C5 C1 1.395(10) . ?
C9 C10 1.439(9) . ?
C9 B1 1.598(10) . ?
C41 C42 1.396(10) . ?
C41 C40 1.428(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.373(10) . ?
C33 C34 1.414(9) . ?
C33 C32 1.393(9) . ?
C34 C36 1.383(10) . ?
C34 C40 1.457(9) . ?
C35 C36 1.377(10) . ?
C35 C37 1.432(9) . ?
C35 C38 1.529(11) . ?
C17 C16 1.365(10) . ?
C17 C12 1.403(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(9) . ?
C11 C6 1.400(9) . ?
C26 C25 1.416(9) . ?
C26 C28 1.535(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.420(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.396(10) . ?
C25 H25 0.9500 . ?
C15 C14 1.399(10) . ?
C15 C18 1.533(10) . ?
C36 H36 0.9500 . ?
C3 H3 0.9500 . ?
C37 H37 0.9500 . ?
C37 C32 1.385(9) . ?
C45 H45 0.9500 . ?
C45 C40 1.362(10) . ?
C45 C44 1.404(10) . ?
C12 C13 1.410(10) . ?
C32 B1 1.595(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C1 H1 0.9500 . ?
C44 C46 1.524(10) . ?
C14 H14 0.9500 . ?
C18 C20 1.531(12) . ?
C18 C21 1.511(11) . ?
C18 C19 1.513(11) . ?
C28 C29 1.573(13) . ?
C28 C31 1.513(11) . ?
C28 C30 1.551(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 C39 1.506(13) . ?
C38 C01N 1.562(17) . ?
C38 C01P 1.53(2) . ?
C38 C0AA 1.488(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 C48 1.488(15) . ?
C46 C47 1.552(11) . ?
C46 C49 1.585(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C01N H01A 0.9800 . ?
C01N H01B 0.9800 . ?
C01N H01C 0.9800 . ?
C01P H01D 0.9800 . ?
C01P H01E 0.9800 . ?
C01P H01F 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 Cl2 1.65(3) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.234 0.055 0.280 297 59 ' '
2 0.766 -0.055 0.720 297 59 ' '
3 0.500 0.081 0.629 22 0 ' '
4 0.234 0.445 0.780 298 59 ' '
5 0.766 0.555 0.220 296 59 ' '
6 0.500 0.419 0.129 22 0 ' '
7 0.500 0.581 0.871 22 0 ' '
8 0.500 0.919 0.371 22 0 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.767(3)
2 0.233(3)
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 0.694
2 0 0 1.388
0 1 1 2.199
-1 0 2 2.590
-1 2 2 4.453
0 2 2 4.401
1 1 3 4.227
0 2 3 5.217
-4 0 4 5.711
-2 0 4 5.186
0 0 4 5.004
1 0 4 5.057
-2 1 5 6.657
0 3 5 8.304
-8 0 6 9.342
-6 0 6 8.585
1 0 6 7.555
-1 1 6 7.763
