#------------------------------------------------------------------------------
#$Date: 2022-09-23 03:01:48 +0300 (Fri, 23 Sep 2022) $
#$Revision: 278097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245550.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_7245550
loop_
_publ_author_name
'Bera, Arpan'
'Gautam, Srishti'
'Sahoo, Somarupa'
'Pal, Apurba Kumar'
'Kondaiah, Paturu'
'Chakravarty, Akhil R.'
_publ_section_title
;
 Red light active Pt(iv)--BODIPY prodrug as a mitochondria and endoplasmic
 reticulum targeted chemo-PDT agent
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00225F
_journal_year                    2022
_chemical_formula_sum            'C37 H33 B F2 N2 O4'
_chemical_formula_weight         618.46
_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   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.528(5)
_cell_angle_beta                 98.497(5)
_cell_angle_gamma                105.124(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0359(6)
_cell_length_b                   10.4033(8)
_cell_length_c                   19.0153(13)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      1.1
_cell_volume                     1498.4(2)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'φ and ω Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.1921
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.901
_diffrn_reflns_theta_min         1.097
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      1.37
_exptl_crystal_description       Needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.5771
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3782
_reflns_number_total             9304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2md00225f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245550
_shelx_shelxl_version_number     2014/7
_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.
;
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
F1 F 0.1339(2) 0.59643(18) 0.21928(9) 0.0317(4) Uani 1 1 d . . . . .
F2 F 0.3647(2) 0.76303(16) 0.28383(9) 0.0322(5) Uani 1 1 d . . . . .
O1 O 0.8291(3) -0.0823(2) 0.23227(12) 0.0318(5) Uani 1 1 d . . . . .
O2 O 1.0854(3) 0.0779(2) 0.24887(12) 0.0325(5) Uani 1 1 d . . . . .
O3 O -0.3388(3) 0.9475(2) 0.51492(12) 0.0418(6) Uani 1 1 d . . . . .
O4 O 0.1405(3) 1.2759(2) -0.00113(12) 0.0357(6) Uani 1 1 d . . . . .
N1 N 0.3367(3) 0.5378(2) 0.30873(13) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.4215(3) 0.6024(2) 0.19507(13) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.9235(5) -0.1832(4) 0.2280(2) 0.0351(8) Uani 1 1 d . . . . .
H1A H 0.839(5) -0.265(4) 0.2314(18) 0.045(10) Uiso 1 1 d . . . . .
H1B H 1.027(5) -0.157(3) 0.2707(19) 0.044(10) Uiso 1 1 d . . . . .
H1C H 0.971(4) -0.184(3) 0.1849(19) 0.039(10) Uiso 1 1 d . . . . .
C2 C 0.9272(4) 0.0450(3) 0.24251(16) 0.0259(7) Uani 1 1 d . . . . .
C3 C 0.8216(4) 0.1435(3) 0.24611(16) 0.0248(7) Uani 1 1 d . . . . .
C4 C 0.6390(4) 0.1024(3) 0.23755(17) 0.0304(7) Uani 1 1 d . . . . .
H4 H 0.579(5) 0.013(4) 0.2328(19) 0.047(10) Uiso 1 1 d . . . . .
C5 C 0.5455(4) 0.1968(3) 0.23984(18) 0.0313(8) Uani 1 1 d . . . . .
H5 H 0.421(4) 0.167(3) 0.2389(14) 0.016(7) Uiso 1 1 d . . . . .
C6 C 0.6328(4) 0.3339(3) 0.24991(15) 0.0250(7) Uani 1 1 d . . . . .
C7 C 0.8153(4) 0.3746(3) 0.25913(16) 0.0270(7) Uani 1 1 d . . . . .
H7 H 0.884(4) 0.476(3) 0.2712(17) 0.035(9) Uiso 1 1 d . . . . .
C8 C 0.9083(4) 0.2799(3) 0.25708(17) 0.0271(7) Uani 1 1 d . . . . .
H8 H 1.034(5) 0.309(3) 0.2675(18) 0.042(10) Uiso 1 1 d . . . . .
C9 C 0.5301(4) 0.4342(3) 0.25113(16) 0.0245(7) Uani 1 1 d . . . . .
C10 C 0.4445(4) 0.4527(3) 0.30878(16) 0.0240(7) Uani 1 1 d . . . . .
C11 C 0.4488(4) 0.4004(3) 0.37523(16) 0.0275(7) Uani 1 1 d . . . . .
C12 C 0.5537(5) 0.3125(4) 0.4026(2) 0.0420(9) Uani 1 1 d . . . . .
H12A H 0.554(4) 0.318(3) 0.4579(19) 0.040(9) Uiso 1 1 d . . . . .
H12B H 0.514(5) 0.208(4) 0.372(2) 0.067(12) Uiso 1 1 d . . . . .
H12C H 0.697(6) 0.352(4) 0.401(2) 0.078(13) Uiso 1 1 d . . . . .
C13 C 0.3414(4) 0.4533(3) 0.41246(18) 0.0313(8) Uani 1 1 d . . . . .
H13 H 0.320(4) 0.438(3) 0.4628(18) 0.040(9) Uiso 1 1 d . . . . .
C14 C 0.2707(4) 0.5376(3) 0.37103(16) 0.0273(7) Uani 1 1 d . . . . .
C15 C 0.1502(4) 0.6124(3) 0.38662(17) 0.0285(7) Uani 1 1 d . . . . .
H15 H 0.102(4) 0.655(3) 0.3484(16) 0.026(8) Uiso 1 1 d . . . . .
C16 C 0.0959(5) 0.6249(3) 0.44948(19) 0.0333(8) Uani 1 1 d . . . . .
H16 H 0.155(5) 0.595(4) 0.490(2) 0.052(11) Uiso 1 1 d . . . . .
C17 C -0.0216(4) 0.7034(3) 0.46750(17) 0.0316(8) Uani 1 1 d . . . . .
C18 C 0.0022(5) 0.7728(4) 0.53717(19) 0.0369(8) Uani 1 1 d . . . . .
H18 H 0.099(5) 0.774(3) 0.5745(19) 0.043(10) Uiso 1 1 d . . . . .
C19 C -0.0992(5) 0.8557(4) 0.5549(2) 0.0348(8) Uani 1 1 d . . . . .
H19 H -0.077(5) 0.906(4) 0.600(2) 0.055(12) Uiso 1 1 d . . . . .
C20 C -0.2303(4) 0.8689(3) 0.50307(18) 0.0321(8) Uani 1 1 d . . . . .
C21 C -0.2618(5) 0.7982(4) 0.4341(2) 0.0368(8) Uani 1 1 d . . . . .
H21 H -0.348(5) 0.810(4) 0.400(2) 0.048(11) Uiso 1 1 d . . . . .
C22 C -0.1573(4) 0.7165(4) 0.4163(2) 0.0352(8) Uani 1 1 d . . . . .
H22 H -0.179(4) 0.665(3) 0.3673(19) 0.042(10) Uiso 1 1 d . . . . .
C23 C -0.3022(6) 1.0312(4) 0.5843(2) 0.0445(9) Uani 1 1 d . . . . .
H23A H -0.321(5) 0.974(4) 0.620(2) 0.048(11) Uiso 1 1 d . . . . .
H23B H -0.169(5) 1.089(4) 0.5941(18) 0.049(10) Uiso 1 1 d . . . . .
H23C H -0.403(7) 1.079(5) 0.581(3) 0.099(16) Uiso 1 1 d . . . . .
C24 C 0.4307(4) 0.6593(3) 0.13455(16) 0.0245(7) Uani 1 1 d . . . . .
C25 C 0.5336(4) 0.6020(3) 0.09363(17) 0.0276(7) Uani 1 1 d . . . . .
H25 H 0.564(4) 0.628(3) 0.0504(18) 0.040(9) Uiso 1 1 d . . . . .
C26 C 0.5885(4) 0.5081(3) 0.12947(16) 0.0249(7) Uani 1 1 d . . . . .
C27 C 0.7053(5) 0.4301(4) 0.1035(2) 0.0330(8) Uani 1 1 d . . . . .
H27A H 0.708(4) 0.435(3) 0.052(2) 0.044(10) Uiso 1 1 d . . . . .
H27B H 0.662(5) 0.334(4) 0.110(2) 0.057(11) Uiso 1 1 d . . . . .
H27C H 0.836(6) 0.468(4) 0.132(2) 0.068(13) Uiso 1 1 d . . . . .
C28 C 0.5182(4) 0.5085(3) 0.19416(16) 0.0228(6) Uani 1 1 d . . . . .
C29 C 0.3478(4) 0.7636(3) 0.12040(17) 0.0275(7) Uani 1 1 d . . . . .
H29 H 0.292(3) 0.796(2) 0.1606(14) 0.011(7) Uiso 1 1 d . . . . .
C30 C 0.3483(4) 0.8181(3) 0.06017(18) 0.0274(7) Uani 1 1 d . . . . .
H30 H 0.395(4) 0.780(3) 0.0221(17) 0.034(9) Uiso 1 1 d . . . . .
C31 C 0.2832(4) 0.9325(3) 0.04550(16) 0.0268(7) Uani 1 1 d . . . . .
C32 C 0.2292(4) 1.0089(3) 0.09714(18) 0.0282(7) Uani 1 1 d . . . . .
H32 H 0.222(4) 0.992(3) 0.1422(17) 0.029(8) Uiso 1 1 d . . . . .
C33 C 0.1805(4) 1.1237(3) 0.08440(18) 0.0299(7) Uani 1 1 d . . . . .
H33 H 0.144(4) 1.176(3) 0.1231(16) 0.027(8) Uiso 1 1 d . . . . .
C34 C 0.1833(4) 1.1630(3) 0.01700(17) 0.0291(7) Uani 1 1 d . . . . .
C35 C 0.2326(4) 1.0869(3) -0.03648(18) 0.0313(8) Uani 1 1 d . . . . .
H35 H 0.235(5) 1.114(4) -0.084(2) 0.058(11) Uiso 1 1 d . . . . .
C36 C 0.2832(4) 0.9740(3) -0.02256(17) 0.0289(7) Uani 1 1 d . . . . .
H36 H 0.324(4) 0.916(3) -0.0630(17) 0.034(9) Uiso 1 1 d . . . . .
C37 C 0.0890(5) 1.3549(4) 0.0532(2) 0.0380(9) Uani 1 1 d . . . . .
H37A H -0.028(5) 1.300(3) 0.0670(18) 0.043(10) Uiso 1 1 d . . . . .
H37B H 0.067(4) 1.438(4) 0.0328(18) 0.046(10) Uiso 1 1 d . . . . .
H37C H 0.181(5) 1.391(3) 0.099(2) 0.045(10) Uiso 1 1 d . . . . .
B1 B 0.3098(5) 0.6284(3) 0.25185(19) 0.0259(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
F F 0.0171 0.0103 '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'
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
C2 O1 C1 115.6(3) . . ?
C20 O3 C23 117.3(3) . . ?
C34 O4 C37 116.7(2) . . ?
C14 N1 C10 108.8(2) . . ?
C14 N1 B1 125.1(2) . . ?
C10 N1 B1 125.9(2) . . ?
C24 N2 C28 108.3(2) . . ?
C24 N2 B1 125.5(2) . . ?
C28 N2 B1 126.0(2) . . ?
O1 C1 H1A 104(2) . . ?
O1 C1 H1B 108.3(19) . . ?
H1A C1 H1B 112(3) . . ?
O1 C1 H1C 110(2) . . ?
H1A C1 H1C 115(3) . . ?
H1B C1 H1C 107(3) . . ?
O2 C2 O1 123.7(3) . . ?
O2 C2 C3 123.5(3) . . ?
O1 C2 C3 112.8(3) . . ?
C8 C3 C4 119.3(3) . . ?
C8 C3 C2 118.6(3) . . ?
C4 C3 C2 122.1(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119(2) . . ?
C3 C4 H4 121(2) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.1(16) . . ?
C6 C5 H5 120.5(16) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C9 119.6(3) . . ?
C7 C6 C9 121.3(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 118.5(17) . . ?
C6 C7 H7 120.8(17) . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 H8 120(2) . . ?
C3 C8 H8 119(2) . . ?
C10 C9 C28 120.4(3) . . ?
C10 C9 C6 119.6(2) . . ?
C28 C9 C6 120.0(2) . . ?
N1 C10 C9 120.9(2) . . ?
N1 C10 C11 107.8(2) . . ?
C9 C10 C11 131.3(3) . . ?
C13 C11 C10 106.6(3) . . ?
C13 C11 C12 125.0(3) . . ?
C10 C11 C12 128.4(3) . . ?
C11 C12 H12A 107.3(18) . . ?
C11 C12 H12B 114(2) . . ?
H12A C12 H12B 115(3) . . ?
C11 C12 H12C 113(2) . . ?
H12A C12 H12C 103(3) . . ?
H12B C12 H12C 105(3) . . ?
C11 C13 C14 109.0(3) . . ?
C11 C13 H13 125.9(18) . . ?
C14 C13 H13 125.1(18) . . ?
N1 C14 C13 107.9(3) . . ?
N1 C14 C15 122.7(3) . . ?
C13 C14 C15 129.5(3) . . ?
C16 C15 C14 124.3(3) . . ?
C16 C15 H15 117.7(17) . . ?
C14 C15 H15 117.9(17) . . ?
C15 C16 C17 125.5(3) . . ?
C15 C16 H16 119(2) . . ?
C17 C16 H16 115(2) . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 C16 120.3(3) . . ?
C22 C17 C16 122.1(3) . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 116(2) . . ?
C17 C18 H18 122(2) . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 119(2) . . ?
C18 C19 H19 121(2) . . ?
O3 C20 C19 124.3(3) . . ?
O3 C20 C21 115.4(3) . . ?
C19 C20 C21 120.3(3) . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 119(2) . . ?
C22 C21 H21 121(2) . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 121(2) . . ?
C17 C22 H22 118(2) . . ?
O3 C23 H23A 108(2) . . ?
O3 C23 H23B 108.0(19) . . ?
H23A C23 H23B 110(3) . . ?
O3 C23 H23C 103(3) . . ?
H23A C23 H23C 107(3) . . ?
H23B C23 H23C 120(3) . . ?
N2 C24 C25 108.7(3) . . ?
N2 C24 C29 121.9(3) . . ?
C25 C24 C29 129.4(3) . . ?
C26 C25 C24 108.7(3) . . ?
C26 C25 H25 127(2) . . ?
C24 C25 H25 124(2) . . ?
C25 C26 C28 106.3(3) . . ?
C25 C26 C27 123.9(3) . . ?
C28 C26 C27 129.7(3) . . ?
C26 C27 H27A 110.0(19) . . ?
C26 C27 H27B 110(2) . . ?
H27A C27 H27B 109(3) . . ?
C26 C27 H27C 112(2) . . ?
H27A C27 H27C 107(3) . . ?
H27B C27 H27C 108(3) . . ?
N2 C28 C9 120.1(2) . . ?
N2 C28 C26 107.9(2) . . ?
C9 C28 C26 132.0(3) . . ?
C30 C29 C24 123.5(3) . . ?
C30 C29 H29 121.5(14) . . ?
C24 C29 H29 115.0(14) . . ?
C29 C30 C31 126.3(3) . . ?
C29 C30 H30 118.3(19) . . ?
C31 C30 H30 115.4(19) . . ?
C32 C31 C36 117.3(3) . . ?
C32 C31 C30 122.8(3) . . ?
C36 C31 C30 119.8(3) . . ?
C31 C32 C33 122.4(3) . . ?
C31 C32 H32 125.8(19) . . ?
C33 C32 H32 111.8(19) . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 H33 119.7(17) . . ?
C34 C33 H33 121.2(17) . . ?
O4 C34 C35 116.1(3) . . ?
O4 C34 C33 123.9(3) . . ?
C35 C34 C33 120.0(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119(2) . . ?
C34 C35 H35 121(2) . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 120.9(16) . . ?
C31 C36 H36 118.1(16) . . ?
O4 C37 H37A 110.9(18) . . ?
O4 C37 H37B 107.9(19) . . ?
H37A C37 H37B 108(3) . . ?
O4 C37 H37C 115(2) . . ?
H37A C37 H37C 108(3) . . ?
H37B C37 H37C 106(3) . . ?
F2 B1 F1 108.7(3) . . ?
F2 B1 N1 110.1(3) . . ?
F1 B1 N1 111.1(2) . . ?
F2 B1 N2 110.6(2) . . ?
F1 B1 N2 110.0(3) . . ?
N1 B1 N2 106.4(2) . . ?
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
F1 B1 1.393(4) . ?
F2 B1 1.390(4) . ?
O1 C2 1.328(4) . ?
O1 C1 1.449(4) . ?
O2 C2 1.211(3) . ?
O3 C20 1.367(4) . ?
O3 C23 1.440(4) . ?
O4 C34 1.373(3) . ?
O4 C37 1.423(4) . ?
N1 C14 1.368(4) . ?
N1 C10 1.390(4) . ?
N1 B1 1.541(4) . ?
N2 C24 1.355(3) . ?
N2 C28 1.398(4) . ?
N2 B1 1.547(4) . ?
C1 H1A 0.95(4) . ?
C1 H1B 1.03(4) . ?
C1 H1C 0.95(3) . ?
C2 C3 1.493(4) . ?
C3 C8 1.384(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.92(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.96(3) . ?
C6 C7 1.394(4) . ?
C6 C9 1.490(4) . ?
C7 C8 1.383(4) . ?
C7 H7 1.03(3) . ?
C8 H8 0.96(3) . ?
C9 C10 1.399(4) . ?
C9 C28 1.406(4) . ?
C10 C11 1.431(4) . ?
C11 C13 1.375(4) . ?
C11 C12 1.483(5) . ?
C12 H12A 1.04(3) . ?
C12 H12B 1.12(4) . ?
C12 H12C 1.13(4) . ?
C13 C14 1.413(4) . ?
C13 H13 1.02(3) . ?
C14 C15 1.434(4) . ?
C15 C16 1.336(4) . ?
C15 H15 0.98(3) . ?
C16 C17 1.453(4) . ?
C16 H16 0.97(4) . ?
C17 C18 1.396(5) . ?
C17 C22 1.397(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.97(4) . ?
C19 C20 1.378(5) . ?
C19 H19 0.93(4) . ?
C20 C21 1.382(5) . ?
C21 C22 1.390(5) . ?
C21 H21 0.92(4) . ?
C22 H22 0.99(4) . ?
C23 H23A 0.95(4) . ?
C23 H23B 1.06(4) . ?
C23 H23C 1.05(5) . ?
C24 C25 1.409(4) . ?
C24 C29 1.444(4) . ?
C25 C26 1.379(4) . ?
C25 H25 0.94(3) . ?
C26 C28 1.427(4) . ?
C26 C27 1.493(4) . ?
C27 H27A 0.99(4) . ?
C27 H27B 1.00(4) . ?
C27 H27C 1.06(4) . ?
C29 C30 1.335(4) . ?
C29 H29 1.01(3) . ?
C30 C31 1.458(4) . ?
C30 H30 0.96(3) . ?
C31 C32 1.383(4) . ?
C31 C36 1.410(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.90(3) . ?
C33 C34 1.390(4) . ?
C33 H33 0.99(3) . ?
C34 C35 1.385(4) . ?
C35 C36 1.380(4) . ?
C35 H35 0.98(4) . ?
C36 H36 1.07(3) . ?
C37 H37A 1.05(3) . ?
C37 H37B 1.03(3) . ?
C37 H37C 1.02(4) . ?
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
C1 O1 C2 O2 -0.8(4) . . . . ?
C1 O1 C2 C3 179.8(3) . . . . ?
O2 C2 C3 C8 0.2(4) . . . . ?
O1 C2 C3 C8 179.6(3) . . . . ?
O2 C2 C3 C4 179.1(3) . . . . ?
O1 C2 C3 C4 -1.5(4) . . . . ?
C8 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C5 -178.7(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C4 C5 C6 C9 179.1(3) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C9 C6 C7 C8 -179.3(3) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C4 C3 C8 C7 -0.4(5) . . . . ?
C2 C3 C8 C7 178.5(3) . . . . ?
C5 C6 C9 C10 69.0(4) . . . . ?
C7 C6 C9 C10 -110.6(3) . . . . ?
C5 C6 C9 C28 -110.3(3) . . . . ?
C7 C6 C9 C28 70.1(4) . . . . ?
C14 N1 C10 C9 -179.8(3) . . . . ?
B1 N1 C10 C9 -5.4(5) . . . . ?
C14 N1 C10 C11 -1.6(3) . . . . ?
B1 N1 C10 C11 172.8(3) . . . . ?
C28 C9 C10 N1 4.4(4) . . . . ?
C6 C9 C10 N1 -174.9(3) . . . . ?
C28 C9 C10 C11 -173.4(3) . . . . ?
C6 C9 C10 C11 7.3(5) . . . . ?
N1 C10 C11 C13 1.1(4) . . . . ?
C9 C10 C11 C13 179.1(3) . . . . ?
N1 C10 C11 C12 -175.8(3) . . . . ?
C9 C10 C11 C12 2.2(6) . . . . ?
C10 C11 C13 C14 -0.2(4) . . . . ?
C12 C11 C13 C14 176.8(3) . . . . ?
C10 N1 C14 C13 1.4(3) . . . . ?
B1 N1 C14 C13 -173.0(3) . . . . ?
C10 N1 C14 C15 -178.1(3) . . . . ?
B1 N1 C14 C15 7.4(5) . . . . ?
C11 C13 C14 N1 -0.8(4) . . . . ?
C11 C13 C14 C15 178.8(3) . . . . ?
N1 C14 C15 C16 -173.4(3) . . . . ?
C13 C14 C15 C16 7.1(6) . . . . ?
C14 C15 C16 C17 177.9(3) . . . . ?
C15 C16 C17 C18 -143.8(4) . . . . ?
C15 C16 C17 C22 34.1(5) . . . . ?
C22 C17 C18 C19 -2.5(5) . . . . ?
C16 C17 C18 C19 175.5(3) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C23 O3 C20 C19 6.0(5) . . . . ?
C23 O3 C20 C21 -175.2(3) . . . . ?
C18 C19 C20 O3 179.6(3) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
O3 C20 C21 C22 179.2(3) . . . . ?
C19 C20 C21 C22 -2.0(5) . . . . ?
C20 C21 C22 C17 0.8(5) . . . . ?
C18 C17 C22 C21 1.4(5) . . . . ?
C16 C17 C22 C21 -176.5(3) . . . . ?
C28 N2 C24 C25 0.2(3) . . . . ?
B1 N2 C24 C25 -175.0(3) . . . . ?
C28 N2 C24 C29 -178.3(3) . . . . ?
B1 N2 C24 C29 6.5(5) . . . . ?
N2 C24 C25 C26 0.1(4) . . . . ?
C29 C24 C25 C26 178.4(3) . . . . ?
C24 C25 C26 C28 -0.3(4) . . . . ?
C24 C25 C26 C27 -177.9(3) . . . . ?
C24 N2 C28 C9 -179.9(3) . . . . ?
B1 N2 C28 C9 -4.7(4) . . . . ?
C24 N2 C28 C26 -0.4(3) . . . . ?
B1 N2 C28 C26 174.8(3) . . . . ?
C10 C9 C28 N2 0.5(4) . . . . ?
C6 C9 C28 N2 179.8(3) . . . . ?
C10 C9 C28 C26 -178.9(3) . . . . ?
C6 C9 C28 C26 0.5(5) . . . . ?
C25 C26 C28 N2 0.4(3) . . . . ?
C27 C26 C28 N2 177.8(3) . . . . ?
C25 C26 C28 C9 179.8(3) . . . . ?
C27 C26 C28 C9 -2.8(6) . . . . ?
N2 C24 C29 C30 -177.3(3) . . . . ?
C25 C24 C29 C30 4.6(5) . . . . ?
C24 C29 C30 C31 -173.3(3) . . . . ?
C29 C30 C31 C32 7.5(5) . . . . ?
C29 C30 C31 C36 -176.3(3) . . . . ?
C36 C31 C32 C33 -1.5(5) . . . . ?
C30 C31 C32 C33 174.8(3) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C37 O4 C34 C35 179.8(3) . . . . ?
C37 O4 C34 C33 -0.6(4) . . . . ?
C32 C33 C34 O4 -178.9(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
O4 C34 C35 C36 178.0(3) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C34 C35 C36 C31 1.0(5) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
C30 C31 C36 C35 -175.9(3) . . . . ?
C14 N1 B1 F2 55.1(4) . . . . ?
C10 N1 B1 F2 -118.4(3) . . . . ?
C14 N1 B1 F1 -65.3(4) . . . . ?
C10 N1 B1 F1 121.1(3) . . . . ?
C14 N1 B1 N2 175.0(3) . . . . ?
C10 N1 B1 N2 1.5(4) . . . . ?
C24 N2 B1 F2 -62.5(4) . . . . ?
C28 N2 B1 F2 123.1(3) . . . . ?
C24 N2 B1 F1 57.6(4) . . . . ?
C28 N2 B1 F1 -116.8(3) . . . . ?
C24 N2 B1 N1 177.9(3) . . . . ?
C28 N2 B1 N1 3.6(4) . . . . ?
