#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:11:01 +0200 (lun 06 de jul de 2020) $
#$Revision: 253907 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/43/7704339.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_7704339
loop_
_publ_author_name
'Vanga, Mukundam'
'Sa, Shreenibasa'
'Kumari, Anupa'
'Murali, Anna Chandrasekar'
'Nayak, Prakash'
'Das, Ritwick'
'Venkatasubbaiah, Krishnan'
_publ_section_title
;
 Synthesis of π-extended B ← N coordinated phenanthroimidazole
 dimers and their linear and nonlinear optical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7737
_journal_page_last               7746
_journal_paper_doi               10.1039/d0dt01024c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C76 H72 B2 N4 O2, 2(C H Cl3)'
_chemical_formula_sum            'C78 H74 B2 Cl6 N4 O2'
_chemical_formula_weight         1333.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.166(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.990(2)
_cell_length_b                   18.4811(17)
_cell_length_c                   17.3011(17)
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.110
_cell_measurement_theta_min      2.717
_cell_volume                     7592.1(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_min         1.396
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0938 before and 0.0594 after correction. The Ratio of minimum to maximum transmission is 0.8194. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3099
_reflns_number_total             7001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01024c2.cif
_cod_data_source_block           kv_te_cb_bme_0m
_cod_depositor_comments
'Adding full bibliography for 7704339--7704342.cif.'
_cod_original_cell_volume        7592.2(12)
_cod_database_code               7704339
_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, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C37
 1.54 with sigma of 0.002
 C37-C36 = C37-C38B = C37-C38A
 1.54 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C33, C34, C35, C36, C37, C38B, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H39A(0.5) H39(0.5) H37A(0.65) H37B(0.65) H37C(0.35) H37D(0.35)
 C38B(0.65) H38A(0.65) H38B(0.65) H38C(0.65) C38A(0.35) H38D(0.35) H38E(0.35)
 H38F(0.35) Cl2B(0.5) Cl1B(0.5) Cl3B(0.5) Cl3A(0.5) Cl1A(0.5) Cl2A(0.5)
6.a Ternary CH refined with riding coordinates:
 C39(H39A), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C33(H33A,H33B), C37(H37A,
 H37B), C37(H37C,H37D)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C23(H23), C24(H24), C30(H30), C26(H26), C13(H13),
 C12(H12), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C7(H7), C6(H6),
 C5(H5), C4(H4)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38B(H38A,H38B,H38C), C38A(H38D,
 H38E,H38F)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.18174(11) 1.15188(13) 0.89265(15) 0.0611(8) Uani 1 1 d . . . . .
C11 C 0.3539(2) 0.5372(2) 1.0736(3) 0.0748(13) Uani 1 1 d . . . . .
H11 H 0.356037 0.487201 1.069503 0.090 Uiso 1 1 calc R . . . .
C10 C 0.35083(19) 0.5679(2) 1.1438(3) 0.0703(12) Uani 1 1 d . . . . .
H10 H 0.351311 0.537978 1.187223 0.084 Uiso 1 1 calc R . . . .
C9 C 0.34696(15) 0.64334(18) 1.1527(2) 0.0480(9) Uani 1 1 d . . . . .
C14 C 0.34610(14) 0.68697(17) 1.0847(2) 0.0432(9) Uani 1 1 d . . . . .
C15 C 0.33741(15) 0.76243(17) 1.09356(19) 0.0407(8) Uani 1 1 d . . . . .
N1 N 0.33166(12) 0.81892(14) 1.03734(16) 0.0409(7) Uani 1 1 d . . . . .
C2AA C 0.31894(14) 0.87903(17) 1.07210(19) 0.0403(8) Uani 1 1 d . . . . .
C22 C 0.30480(14) 0.95285(17) 1.04544(19) 0.0408(8) Uani 1 1 d . . . . .
C23 C 0.29806(15) 0.98459(19) 0.9693(2) 0.0481(9) Uani 1 1 d . . . . .
H23 H 0.304331 0.958139 0.927208 0.058 Uiso 1 1 calc R . . . .
C24 C 0.28191(15) 1.05595(18) 0.9588(2) 0.0484(9) Uani 1 1 d . . . . .
H24 H 0.277193 1.077892 0.908724 0.058 Uiso 1 1 calc R . . . .
C25 C 0.27249(15) 1.09596(17) 1.0211(2) 0.0438(9) Uani 1 1 d . . . . .
C28 C 0.25911(15) 1.17475(18) 1.0095(2) 0.0427(9) Uani 1 1 d . . . . .
C29 C 0.21575(16) 1.20170(18) 0.9446(2) 0.0464(9) Uani 1 1 d . . . . .
C30 C 0.29238(15) 1.22415(18) 1.0642(2) 0.0453(9) Uani 1 1 d . . . . .
H30 H 0.321230 1.206798 1.108480 0.054 Uiso 1 1 calc R . . . .
C26 C 0.27966(15) 1.06304(18) 1.0964(2) 0.0458(9) Uani 1 1 d . . . . .
H26 H 0.273708 1.090082 1.138283 0.055 Uiso 1 1 calc R . . . .
C27 C 0.29547(15) 0.99086(17) 1.11019(19) 0.0427(9) Uani 1 1 d . . . . .
B1 B 0.30463(19) 0.9412(2) 1.1905(2) 0.0477(11) Uani 1 1 d . . . . .
N2 N 0.31876(12) 0.86587(14) 1.14819(15) 0.0424(7) Uani 1 1 d . . . . .
C3AA C 0.33049(14) 0.79308(17) 1.16198(19) 0.0400(8) Uani 1 1 d . . . . .
C13 C 0.34996(18) 0.65417(19) 1.0144(2) 0.0574(11) Uani 1 1 d . . . . .
H13 H 0.349921 0.682783 0.970118 0.069 Uiso 1 1 calc R . . . .
C12 C 0.35383(19) 0.5805(2) 1.0089(3) 0.0687(12) Uani 1 1 d . . . . .
H12 H 0.356412 0.559747 0.961209 0.082 Uiso 1 1 calc R . . . .
C16 C 0.34264(15) 0.82016(17) 0.96051(19) 0.0385(8) Uani 1 1 d . . . . .
C21 C 0.30020(16) 0.8087(2) 0.8903(2) 0.0520(10) Uani 1 1 d . . . . .
H21 H 0.264495 0.796323 0.891893 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3102(2) 0.8155(2) 0.8165(2) 0.0615(11) Uani 1 1 d . . . . .
H20 H 0.281427 0.807030 0.768138 0.074 Uiso 1 1 calc R . . . .
C19 C 0.3626(2) 0.8348(2) 0.8151(3) 0.0666(12) Uani 1 1 d . . . . .
H19 H 0.369256 0.840408 0.765405 0.080 Uiso 1 1 calc R . . . .
C18 C 0.4049(2) 0.8458(3) 0.8847(3) 0.0749(13) Uani 1 1 d . . . . .
H18 H 0.440525 0.857875 0.882735 0.090 Uiso 1 1 calc R . . . .
C17 C 0.39549(18) 0.8391(2) 0.9596(2) 0.0633(11) Uani 1 1 d . . . . .
H17 H 0.424384 0.847264 1.007823 0.076 Uiso 1 1 calc R . . . .
C34 C 0.11137(19) 1.1163(2) 0.7700(2) 0.0701(12) Uani 1 1 d . U . . .
H34A H 0.091717 1.089054 0.800771 0.084 Uiso 1 1 calc R . . . .
H34B H 0.138415 1.084197 0.757868 0.084 Uiso 1 1 calc R . . . .
C35 C 0.0688(3) 1.1423(3) 0.6900(3) 0.118(2) Uani 1 1 d . U . . .
H35A H 0.043279 1.176261 0.702934 0.141 Uiso 1 1 calc R . . . .
H35B H 0.089123 1.168232 0.659228 0.141 Uiso 1 1 calc R . . . .
C36 C 0.0358(3) 1.0860(4) 0.6388(3) 0.140(3) Uani 1 1 d D U . . .
H36A H 0.020202 1.055061 0.671764 0.169 Uiso 1 1 calc R . . . .
H36B H 0.060492 1.056527 0.618294 0.169 Uiso 1 1 calc R . . . .
C8 C 0.34279(15) 0.67516(19) 1.2280(2) 0.0472(9) Uani 1 1 d . . . . .
C7 C 0.34599(17) 0.6332(2) 1.2966(2) 0.0618(11) Uani 1 1 d . . . . .
H7 H 0.351443 0.583521 1.294687 0.074 Uiso 1 1 calc R . . . .
C6 C 0.34128(18) 0.6635(2) 1.3666(3) 0.0689(12) Uani 1 1 d . . . . .
H6 H 0.343429 0.634230 1.411190 0.083 Uiso 1 1 calc R . . . .
C5 C 0.33338(18) 0.7371(2) 1.3713(2) 0.0635(11) Uani 1 1 d . . . . .
H5 H 0.330246 0.757359 1.418854 0.076 Uiso 1 1 calc R . . . .
C4 C 0.33019(16) 0.7799(2) 1.3057(2) 0.0512(10) Uani 1 1 d . . . . .
H4 H 0.325126 0.829456 1.309257 0.061 Uiso 1 1 calc R . . . .
C3 C 0.33437(14) 0.75060(18) 1.2333(2) 0.0431(9) Uani 1 1 d . . . . .
C31 C 0.24675(18) 0.9315(2) 1.2132(2) 0.0685(12) Uani 1 1 d . . . . .
H31A H 0.218741 0.909123 1.168493 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.233555 0.978059 1.223893 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.253694 0.901557 1.260679 0.103 Uiso 1 1 calc GR . . . .
C39 C 0.4288(2) 1.0777(3) 1.0813(3) 0.1043(18) Uani 1 1 d . . . . .
H39A H 0.389678 1.063003 1.072820 0.125 Uiso 0.5 1 calc R . P A 2
H39 H 0.389938 1.062096 1.073306 0.125 Uiso 0.5 1 calc R . P B 1
C33 C 0.14199(19) 1.1781(2) 0.8206(2) 0.0662(12) Uani 1 1 d . U . . .
H33A H 0.161157 1.206141 0.789726 0.079 Uiso 1 1 calc R . . . .
H33B H 0.115270 1.209616 0.834374 0.079 Uiso 1 1 calc R . . . .
C32 C 0.3587(2) 0.9654(2) 1.2642(2) 0.0745(13) Uani 1 1 d . . . . .
H32A H 0.390880 0.968424 1.245297 0.112 Uiso 1 1 calc GR . . . .
H32B H 0.365679 0.930513 1.307256 0.112 Uiso 1 1 calc GR . . . .
H32C H 0.351761 1.011893 1.283999 0.112 Uiso 1 1 calc GR . . . .
C37 C -0.0128(4) 1.1141(5) 0.5661(5) 0.200(4) Uani 1 1 d D U . . .
H37A H -0.033013 1.072408 0.537225 0.240 Uiso 0.65 1 calc R . P C 1
H37B H -0.038643 1.140308 0.587711 0.240 Uiso 0.65 1 calc R . P C 1
H37C H -0.047538 1.111414 0.579887 0.240 Uiso 0.35 1 calc R . P D 2
H37D H -0.005981 1.164669 0.557416 0.240 Uiso 0.35 1 calc R . P D 2
C38B C 0.0013(7) 1.1632(8) 0.5035(9) 0.230(6) Uani 0.65 1 d D U P E 1
H38A H -0.028018 1.198525 0.483929 0.345 Uiso 0.65 1 calc GR . P E 1
H38B H 0.004215 1.134473 0.458795 0.345 Uiso 0.65 1 calc GR . P E 1
H38C H 0.036418 1.187349 0.528676 0.345 Uiso 0.65 1 calc GR . P E 1
C38A C -0.0209(11) 1.0727(12) 0.4861(10) 0.193(8) Uani 0.35 1 d D U P E 2
H38D H -0.034924 1.025055 0.490472 0.290 Uiso 0.35 1 calc GR . P E 2
H38E H 0.014559 1.069171 0.475642 0.290 Uiso 0.35 1 calc GR . P E 2
H38F H -0.047358 1.098145 0.442170 0.290 Uiso 0.35 1 calc GR . P E 2
Cl2B Cl 0.4433(3) 1.1472(4) 1.1451(6) 0.174(4) Uani 0.5 1 d . . P F 2
Cl1B Cl 0.4719(4) 1.0073(5) 1.1261(5) 0.172(3) Uani 0.5 1 d . . P F 2
Cl3B Cl 0.4364(4) 1.0949(7) 0.9917(3) 0.189(5) Uani 0.5 1 d . . P F 2
Cl3A Cl 0.4296(6) 1.1254(10) 0.9971(8) 0.315(9) Uani 0.5 1 d . . P F 1
Cl1A Cl 0.4684(5) 1.0042(6) 1.0921(10) 0.321(9) Uani 0.5 1 d . . P F 1
Cl2A Cl 0.4476(4) 1.1303(6) 1.1611(5) 0.217(5) Uani 0.5 1 d . . P F 1
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'
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
C29 O1 C33 117.7(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
H38Aa C38Ba H38B 109.5 . . ?
H38Ba C38Ba H38C 109.5 . . ?
H38Aa C38Ba H38C 109.5 . . ?
H38Db C38Ab H38E 109.5 . . ?
H38Db C38Ab H38F 109.5 . . ?
H38Eb C38Ab H38F 109.5 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C9 C10 H10 118.9 . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 C8 121.4(3) . . ?
C14 C9 C8 121.5(3) . . ?
C9 C14 C15 115.4(3) . . ?
C13 C14 C9 119.3(3) . . ?
C13 C14 C15 125.1(3) . . ?
N1 C15 C14 129.7(3) . . ?
C3AA C15 C14 124.1(3) . . ?
C3AA C15 N1 106.1(3) . . ?
C15 N1 C16 130.1(3) . . ?
C2AA N1 C15 106.9(3) . . ?
C2AA N1 C16 122.6(3) . . ?
N1 C2AA C22 134.6(3) . . ?
N2 C2AA N1 111.2(3) . . ?
N2 C2AA C22 114.1(3) . . ?
C23 C22 C2AA 129.7(3) . . ?
C27 C22 C2AA 107.6(3) . . ?
C27 C22 C23 122.6(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 120.1(3) . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 C28 120.5(3) . . ?
C29 C28 C25 123.0(3) . . ?
C30 C28 C25 119.2(3) . . ?
C30 C28 C29 117.8(3) . . ?
O1 C29 C28 117.1(3) . . ?
O1 C29 C30 123.3(3) . 7_577 ?
CL2Bb C39 H39A 108.4 . . ?
C30 C29 C28 119.6(3) 7_577 . ?
CL1Bb C39 H39A 108.3 . . ?
CL3Bb C39 H39A 108.3 . . ?
CL2Aa C39 H39 107.8 . . ?
CL3Aa C39 H39 107.8 . . ?
CL1Aa C39 H39 107.8 . . ?
CL3Bb C39 Cl2B 114.2(7) . . ?
CL3Bb C39 Cl1B 109.3(6) . . ?
CL2Bb C39 Cl1B 108.1(5) . . ?
CL1Aa C39 Cl3A 110.7(8) . . ?
CL2Aa C39 Cl3A 109.7(8) . . ?
CL2Aa C39 Cl1A 112.8(7) . . ?
C38Ab C37 C36 114.6(12) . . ?
C38Ba C37 C36 118.7(10) . . ?
C38Ba C37 H37A 107.7 . . ?
H37Aa C37 H37B 107.1 . . ?
C38Ba C37 H37B 107.6 . . ?
C38Ab C37 H37C 108.6 . . ?
H37Cb C37 H37D 107.6 . . ?
C38Ab C37 H37D 108.6 . . ?
C28 C30 H30 118.7 . . ?
C29 C30 C28 122.6(3) 7_577 . ?
C29 C30 H30 118.7 7_577 . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 B1 112.8(3) . . ?
C26 C27 C22 116.9(3) . . ?
C26 C27 B1 130.3(3) . . ?
C27 B1 N2 95.1(3) . . ?
C31 B1 C27 111.8(3) . . ?
C31 B1 N2 110.0(3) . . ?
C32 B1 C27 112.4(3) . . ?
C32 B1 N2 110.0(3) . . ?
C32 B1 C31 115.6(3) . . ?
C2AA N2 B1 110.3(3) . . ?
C2AA N2 C3AA 106.3(3) . . ?
C3AA N2 B1 143.4(3) . . ?
C15 C3AA N2 109.3(3) . . ?
C15 C3AA C3 121.5(3) . . ?
N2 C3AA C3 129.2(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C21 C16 N1 120.2(3) . . ?
C21 C16 C17 121.1(3) . . ?
C17 C16 N1 118.5(3) . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 111.8(4) . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.5(5) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C35 C36 C37 114.3(6) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 C3 117.5(3) . . ?
C3 C8 C9 120.4(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C8 C3 C3AA 116.9(3) . . ?
C4 C3 C3AA 123.6(3) . . ?
C4 C3 C8 119.5(3) . . ?
B1 C31 H31A 109.5 . . ?
B1 C31 H31B 109.5 . . ?
B1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C33 C34 110.1(3) . . ?
O1 C33 H33A 109.6 . . ?
O1 C33 H33B 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
B1 C32 H32A 109.5 . . ?
B1 C32 H32B 109.5 . . ?
B1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C37 H37A 107.7 . . ?
C36 C37 H37B 107.6 . . ?
C36 C37 H37C 108.6 . . ?
C36 C37 H37D 108.6 . . ?
C37 C38Ba H38A 109.5 . . ?
C37 C38Ba H38B 109.5 . . ?
C37 C38Ba H38C 109.5 . . ?
C37 C38Ab H38D 109.5 . . ?
C37 C38Ab H38E 109.5 . . ?
C37 C38Ab H38F 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
O1 C29 1.379(4) . ?
O1 C33 1.416(4) . ?
C38Ba H38A 0.9600 . ?
C38Ba H38B 0.9600 . ?
C38Ba H38C 0.9600 . ?
C38Ab H38D 0.9600 . ?
C38Ab H38E 0.9600 . ?
C38Ab H38F 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.363(5) . ?
C11 C12 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.410(5) . ?
C9 C14 1.421(5) . ?
C9 C8 1.463(5) . ?
C14 C15 1.427(4) . ?
C14 C13 1.390(5) . ?
C15 N1 1.403(4) . ?
C15 C3AA 1.371(4) . ?
N1 C2AA 1.348(4) . ?
N1 C16 1.439(4) . ?
C2AA C22 1.448(4) . ?
C2AA N2 1.340(4) . ?
C22 C23 1.404(4) . ?
C22 C27 1.402(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 C28 1.493(4) . ?
C25 C26 1.398(4) . ?
C28 C29 1.387(5) . ?
C28 C30 1.389(5) . ?
C29 C30 1.387(5) 7_577 ?
C30 C29 1.387(5) 7_577 ?
C30 H30 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.391(4) . ?
C27 B1 1.621(5) . ?
B1 N2 1.661(5) . ?
B1 C31 1.623(6) . ?
B1 C32 1.605(6) . ?
N2 C3AA 1.382(4) . ?
C3AA C3 1.440(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C16 C21 1.357(5) . ?
C16 C17 1.371(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.347(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(5) . ?
C17 H17 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.536(6) . ?
C34 C33 1.497(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.447(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.5411(15) . ?
C8 C7 1.399(5) . ?
C8 C3 1.417(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.372(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.398(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39A 0.9800 . ?
C39 H39 0.9800 . ?
C39 Cl2B 1.659(8) . ?
C39 Cl1B 1.714(9) . ?
C39 Cl3B 1.650(9) . ?
C39 Cl3A 1.708(14) . ?
C39 Cl1A 1.657(12) . ?
C39 Cl2A 1.633(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 C38B 1.536(2) . ?
C37 C38A 1.539(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C10 C9 C14 0.3(6) . . . . ?
C11 C10 C9 C8 179.0(4) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C10 C9 C14 C15 175.0(3) . . . . ?
C10 C9 C14 C13 -1.0(5) . . . . ?
C10 C9 C8 C7 4.1(6) . . . . ?
C10 C9 C8 C3 -174.9(4) . . . . ?
C9 C14 C15 N1 -176.6(3) . . . . ?
C9 C14 C15 C3AA 0.3(5) . . . . ?
C9 C14 C13 C12 0.9(6) . . . . ?
C9 C8 C7 C6 -179.1(4) . . . . ?
C9 C8 C3 C3AA -0.3(5) . . . . ?
C9 C8 C3 C4 179.6(3) . . . . ?
C14 C9 C8 C7 -177.2(3) . . . . ?
C14 C9 C8 C3 3.8(5) . . . . ?
C14 C15 N1 C2AA 174.3(4) . . . . ?
C14 C15 N1 C16 -12.5(6) . . . . ?
C14 C15 C3AA N2 -175.4(3) . . . . ?
C14 C15 C3AA C3 3.2(5) . . . . ?
C14 C13 C12 C11 0.1(7) . . . . ?
C15 C14 C13 C12 -174.7(4) . . . . ?
C15 N1 C2AA C22 -175.8(4) . . . . ?
C15 N1 C2AA N2 3.0(4) . . . . ?
C15 N1 C16 C21 95.4(4) . . . . ?
C15 N1 C16 C17 -90.0(4) . . . . ?
C15 C3AA C3 C8 -3.1(5) . . . . ?
C15 C3AA C3 C4 177.0(3) . . . . ?
N1 C15 C3AA N2 2.1(4) . . . . ?
N1 C15 C3AA C3 -179.3(3) . . . . ?
N1 C2AA C22 C23 2.5(7) . . . . ?
N1 C2AA C22 C27 179.7(4) . . . . ?
N1 C2AA N2 B1 178.5(3) . . . . ?
N1 C2AA N2 C3AA -1.7(4) . . . . ?
N1 C16 C21 C20 175.0(3) . . . . ?
N1 C16 C17 C18 -175.1(3) . . . . ?
C2AA N1 C16 C21 -92.3(4) . . . . ?
C2AA N1 C16 C17 82.3(4) . . . . ?
C2AA C22 C23 C24 177.1(4) . . . . ?
C2AA C22 C27 C26 -178.2(3) . . . . ?
C2AA C22 C27 B1 1.1(4) . . . . ?
C2AA N2 C3AA C15 -0.3(4) . . . . ?
C2AA N2 C3AA C3 -178.8(3) . . . . ?
C22 C2AA N2 B1 -2.4(4) . . . . ?
C22 C2AA N2 C3AA 177.4(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C27 B1 N2 -2.2(4) . . . . ?
C22 C27 B1 C31 -116.1(4) . . . . ?
C22 C27 B1 C32 112.0(4) . . . . ?
C23 C22 C27 C26 -0.8(5) . . . . ?
C23 C22 C27 B1 178.5(3) . . . . ?
C23 C24 C25 C28 175.5(3) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C28 C29 53.5(5) . . . . ?
C24 C25 C28 C30 -124.3(4) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C28 C29 O1 4.7(5) . . . . ?
C25 C28 C29 C30 -176.9(3) . . . 7_577 ?
C25 C28 C30 C29 176.9(3) . . . 7_577 ?
C25 C26 C27 C22 1.0(5) . . . . ?
C25 C26 C27 B1 -178.2(4) . . . . ?
C28 C25 C26 C27 -176.1(3) . . . . ?
C29 O1 C33 C34 176.8(3) . . . . ?
C29 C28 C30 C29 -1.0(6) . . . 7_577 ?
C30 C28 C29 O1 -177.5(3) . . . . ?
C30 C28 C29 C30 0.9(6) . . . 7_577 ?
C26 C25 C28 C29 -131.1(4) . . . . ?
C26 C25 C28 C30 51.1(5) . . . . ?
C26 C27 B1 N2 177.1(4) . . . . ?
C26 C27 B1 C31 63.1(5) . . . . ?
C26 C27 B1 C32 -68.8(5) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
C27 B1 N2 C2AA 2.7(4) . . . . ?
C27 B1 N2 C3AA -177.1(4) . . . . ?
B1 N2 C3AA C15 179.4(4) . . . . ?
B1 N2 C3AA C3 0.9(7) . . . . ?
N2 C2AA C22 C23 -176.3(3) . . . . ?
N2 C2AA C22 C27 0.9(4) . . . . ?
N2 C3AA C3 C8 175.2(3) . . . . ?
N2 C3AA C3 C4 -4.7(6) . . . . ?
C3AA C15 N1 C2AA -3.0(4) . . . . ?
C3AA C15 N1 C16 170.1(3) . . . . ?
C13 C14 C15 N1 -0.8(6) . . . . ?
C13 C14 C15 C3AA 176.1(4) . . . . ?
C12 C11 C10 C9 0.7(7) . . . . ?
C16 N1 C2AA C22 10.4(6) . . . . ?
C16 N1 C2AA N2 -170.8(3) . . . . ?
C16 C21 C20 C19 -1.0(6) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C21 C20 C19 C18 1.4(6) . . . . ?
C20 C19 C18 C17 -1.3(7) . . . . ?
C19 C18 C17 C16 0.9(7) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C34 C35 C36 C37 170.7(7) . . . . ?
C35 C34 C33 O1 -178.5(4) . . . . ?
C35 C36 C37 C38Ba 59.8(12) . . . . ?
C35 C36 C37 C38Ab 139.1(13) . . . . ?
C8 C9 C14 C15 -3.8(5) . . . . ?
C8 C9 C14 C13 -179.8(3) . . . . ?
C8 C7 C6 C5 -0.2(7) . . . . ?
C7 C8 C3 C3AA -179.3(3) . . . . ?
C7 C8 C3 C4 0.6(5) . . . . ?
C7 C6 C5 C4 0.1(7) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C5 C4 C3 C3AA 179.1(4) . . . . ?
C5 C4 C3 C8 -0.8(6) . . . . ?
C3 C8 C7 C6 -0.1(6) . . . . ?
C31 B1 N2 C2AA 118.1(3) . . . . ?
C31 B1 N2 C3AA -61.6(6) . . . . ?
C33 O1 C29 C28 -172.1(3) . . . . ?
C33 O1 C29 C30 9.6(5) . . . 7_577 ?
C33 C34 C35 C36 -177.7(5) . . . . ?
C32 B1 N2 C2AA -113.5(3) . . . . ?
C32 B1 N2 C3AA 66.8(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.230 0.250 192.3 60.5 ?
2 0.000 -0.230 0.750 192.3 60.2 ?
3 0.500 0.270 0.750 192.3 60.2 ?
4 0.500 0.730 0.250 192.3 60.5 ?
