#------------------------------------------------------------------------------
#$Date: 2021-10-03 21:12:45 +0300 (Sun, 03 Oct 2021) $
#$Revision: 269456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519029.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_4519029
loop_
_publ_author_name
'Leonardus, Mario'
'Rameez, Mohammad'
'Wu, Wen-Ti'
'Hung, Chen-Hsiung'
_publ_section_title
;
 Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing
 Hole-Transport and Efficiency in Perovskite Solar Cells
;
_journal_issue                   9
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              9090
_journal_page_last               9098
_journal_paper_doi               10.1021/acsaem.1c01383
_journal_volume                  4
_journal_year                    2021
_chemical_formula_sum            'C48 H43 B N4 O3'
_chemical_formula_weight         734.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8852(6)
_cell_length_b                   16.4624(5)
_cell_length_c                   24.9219(8)
_cell_measurement_reflns_used    8409
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.47
_cell_volume                     7748.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2026
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            163440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.833
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.5932
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      0.304
_exptl_crystal_density_method    0.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00204(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0507
_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)+(0.0388P)²+4.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5183
_reflns_number_total             8531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ae1c01383_si_005.cif
_cod_data_source_block           i17992
_cod_database_code               4519029
_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.
;
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
N1 N 0.61230(9) 0.63907(10) 0.14635(7) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.64348(9) 0.65481(10) 0.24299(7) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.47132(9) 0.54858(10) 0.13774(7) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.4852 0.5485 0.1714 0.030 Uiso 1 1 calc R U . . .
N4 N 0.52891(9) 0.57356(10) 0.31012(7) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.5233 0.5607 0.2761 0.029 Uiso 1 1 calc R U . . .
O1 O 0.57074(7) 0.53955(8) 0.21266(5) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.51870(7) 0.66616(9) 0.21356(6) 0.0248(3) Uani 1 1 d . . . . .
O3 O 0.40892(8) 0.50076(9) 0.24401(5) 0.0249(3) Uani 1 1 d . . . . .
B1 B 0.58472(13) 0.62580(15) 0.20410(9) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.57788(11) 0.61719(13) 0.10003(8) 0.0239(5) Uani 1 1 d . . . . .
C2 C 0.67774(11) 0.67177(12) 0.13334(8) 0.0226(5) Uani 1 1 d . . . . .
C3 C 0.70724(11) 0.69001(12) 0.22784(8) 0.0224(5) Uani 1 1 d . . . . .
C4 C 0.63891(11) 0.65527(12) 0.29824(8) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.62302(11) 0.63656(13) 0.05648(9) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.6126 0.6283 0.0196 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68416(12) 0.66910(13) 0.07658(8) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.7238 0.6868 0.0562 0.032 Uiso 1 1 calc R U . . .
C7 C 0.72502(11) 0.69809(12) 0.17325(8) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.74288(12) 0.71366(13) 0.27537(8) 0.0255(5) Uani 1 1 d . . . . .
H8 H 0.7877 0.7396 0.2772 0.031 Uiso 1 1 calc R U . . .
C9 C 0.70143(11) 0.69254(13) 0.31811(9) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.7125 0.7013 0.3548 0.031 Uiso 1 1 calc R U . . .
C10 C 0.58316(11) 0.62047(13) 0.32941(8) 0.0246(5) Uani 1 1 d . . . . .
C11 C 0.57254(12) 0.62608(14) 0.38526(8) 0.0275(5) Uani 1 1 d . . . . .
H11 H 0.6018 0.6549 0.4098 0.033 Uiso 1 1 calc R U . . .
C12 C 0.51247(12) 0.58269(13) 0.39825(8) 0.0279(5) Uani 1 1 d . . . . .
H12 H 0.4932 0.5764 0.4332 0.034 Uiso 1 1 calc R U . . .
C13 C 0.48458(11) 0.54924(13) 0.35040(8) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.42296(11) 0.50115(13) 0.34304(8) 0.0246(5) Uani 1 1 d . . . . .
C15 C 0.38975(12) 0.47658(13) 0.29605(8) 0.0255(5) Uani 1 1 d . . . . .
C16 C 0.32975(12) 0.42551(13) 0.29187(9) 0.0283(5) Uani 1 1 d . . . . .
H16 H 0.3062 0.3997 0.3209 0.034 Uiso 1 1 calc R U . . .
C17 C 0.31168(12) 0.41959(13) 0.23948(9) 0.0286(5) Uani 1 1 d . . . . .
H17 H 0.2732 0.3888 0.2257 0.034 Uiso 1 1 calc R U . . .
C18 C 0.35935(11) 0.46661(13) 0.20863(8) 0.0252(5) Uani 1 1 d . . . . .
C19 C 0.35828(11) 0.47767(13) 0.15380(8) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.40855(11) 0.51745(13) 0.12034(8) 0.0231(5) Uani 1 1 d . . . . .
C21 C 0.40686(11) 0.53041(13) 0.06428(8) 0.0267(5) Uani 1 1 d . . . . .
H21 H 0.3694 0.5156 0.0408 0.032 Uiso 1 1 calc R U . . .
C22 C 0.46911(12) 0.56835(13) 0.04959(8) 0.0279(5) Uani 1 1 d . . . . .
H22 H 0.4820 0.5839 0.0142 0.033 Uiso 1 1 calc R U . . .
C23 C 0.51004(11) 0.57999(13) 0.09610(8) 0.0247(5) Uani 1 1 d . . . . .
C24 C 0.79385(11) 0.73346(12) 0.15690(8) 0.0226(5) Uani 1 1 d . . . . .
C25 C 0.79693(11) 0.79493(13) 0.11816(8) 0.0242(5) Uani 1 1 d . . . . .
H25 H 0.7543 0.8153 0.1030 0.029 Uiso 1 1 calc R U . . .
C26 C 0.85749(11) 0.70499(13) 0.17857(8) 0.0247(5) Uani 1 1 d . . . . .
H26 H 0.8567 0.6632 0.2048 0.030 Uiso 1 1 calc R U . . .
C27 C 0.86147(12) 0.82635(13) 0.10174(8) 0.0269(5) Uani 1 1 d . . . . .
H27 H 0.8625 0.8680 0.0753 0.032 Uiso 1 1 calc R U . . .
C28 C 0.92168(12) 0.73728(13) 0.16199(9) 0.0270(5) Uani 1 1 d . . . . .
H28 H 0.9643 0.7175 0.1774 0.032 Uiso 1 1 calc R U . . .
C29 C 0.92509(12) 0.79787(13) 0.12337(9) 0.0278(5) Uani 1 1 d . . . . .
C30 C 0.99513(12) 0.83284(15) 0.10517(10) 0.0383(6) Uani 1 1 d . . . . .
H30A H 1.0295 0.8294 0.1345 0.058 Uiso 1 1 calc R U . . .
H30B H 0.9886 0.8898 0.0949 0.058 Uiso 1 1 calc R U . . .
H30C H 1.0126 0.8020 0.0743 0.058 Uiso 1 1 calc R U . . .
C31 C 0.29570(11) 0.44152(13) 0.12516(8) 0.0239(5) Uani 1 1 d . . . . .
C32 C 0.30424(12) 0.37956(13) 0.08800(8) 0.0280(5) Uani 1 1 d . . . . .
H32 H 0.3501 0.3577 0.0817 0.034 Uiso 1 1 calc R U . . .
C33 C 0.22745(11) 0.47098(14) 0.13392(9) 0.0297(5) Uani 1 1 d . . . . .
H33 H 0.2201 0.5127 0.1597 0.036 Uiso 1 1 calc R U . . .
C34 C 0.24674(13) 0.34918(14) 0.05992(9) 0.0313(5) Uani 1 1 d . . . . .
H34 H 0.2539 0.3066 0.0348 0.038 Uiso 1 1 calc R U . . .
C35 C 0.17015(12) 0.44035(15) 0.10563(9) 0.0337(6) Uani 1 1 d . . . . .
H35 H 0.1241 0.4613 0.1124 0.040 Uiso 1 1 calc R U . . .
C36 C 0.17891(12) 0.37948(15) 0.06757(9) 0.0328(6) Uani 1 1 d . . . . .
C37 C 0.11743(14) 0.34794(18) 0.03461(10) 0.0489(7) Uani 1 1 d . . . . .
H37A H 0.1299 0.3495 -0.0035 0.073 Uiso 1 1 calc R U . . .
H37B H 0.0757 0.3820 0.0409 0.073 Uiso 1 1 calc R U . . .
H37C H 0.1069 0.2919 0.0451 0.073 Uiso 1 1 calc R U . . .
C38 C 0.38664(11) 0.47253(13) 0.39304(8) 0.0242(5) Uani 1 1 d . . . . .
C39 C 0.32476(12) 0.51008(14) 0.41057(9) 0.0310(5) Uani 1 1 d . . . . .
H39 H 0.3077 0.5569 0.3924 0.037 Uiso 1 1 calc R U . . .
C40 C 0.41088(12) 0.40518(14) 0.42096(8) 0.0303(5) Uani 1 1 d . . . . .
H40 H 0.4536 0.3794 0.4102 0.036 Uiso 1 1 calc R U . . .
C41 C 0.28773(12) 0.47961(14) 0.45439(9) 0.0307(5) Uani 1 1 d . . . . .
H41 H 0.2459 0.5063 0.4660 0.037 Uiso 1 1 calc R U . . .
C42 C 0.37337(12) 0.37515(14) 0.46450(9) 0.0299(5) Uani 1 1 d . . . . .
H42 H 0.3909 0.3290 0.4831 0.036 Uiso 1 1 calc R U . . .
C43 C 0.31075(12) 0.41113(13) 0.48139(8) 0.0267(5) Uani 1 1 d . . . . .
C44 C 0.26759(12) 0.37564(14) 0.52643(9) 0.0326(6) Uani 1 1 d . . . . .
H44A H 0.2609 0.4167 0.5545 0.049 Uiso 1 1 calc R U . . .
H44B H 0.2924 0.3286 0.5415 0.049 Uiso 1 1 calc R U . . .
H44C H 0.2213 0.3585 0.5127 0.049 Uiso 1 1 calc R U . . .
C45 C 0.62700(12) 0.48393(13) 0.20225(9) 0.0299(5) Uani 1 1 d . . . . .
H45A H 0.6731 0.5101 0.2099 0.036 Uiso 1 1 calc R U . . .
H45B H 0.6264 0.4676 0.1640 0.036 Uiso 1 1 calc R U . . .
C46 C 0.61772(13) 0.41033(14) 0.23741(9) 0.0336(6) Uani 1 1 d . . . . .
H46A H 0.6235 0.4260 0.2751 0.050 Uiso 1 1 calc R U . . .
H46B H 0.6534 0.3695 0.2280 0.050 Uiso 1 1 calc R U . . .
H46C H 0.5703 0.3876 0.2320 0.050 Uiso 1 1 calc R U . . .
C47 C 0.51571(13) 0.75131(14) 0.20314(10) 0.0345(6) Uani 1 1 d . . . . .
H47A H 0.5596 0.7689 0.1848 0.041 Uiso 1 1 calc R U . . .
H47B H 0.5120 0.7814 0.2374 0.041 Uiso 1 1 calc R U . . .
C48 C 0.45306(15) 0.76974(17) 0.16869(11) 0.0507(7) Uani 1 1 d . . . . .
H48A H 0.4596 0.7449 0.1333 0.076 Uiso 1 1 calc R U . . .
H48B H 0.4483 0.8287 0.1647 0.076 Uiso 1 1 calc R U . . .
H48C H 0.4102 0.7477 0.1855 0.076 Uiso 1 1 calc R U . . .
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'
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
C1 N1 C2 109.11(17) . . ?
C1 N1 B1 125.88(17) . . ?
C2 N1 B1 124.95(17) . . ?
C4 N2 C3 108.88(17) . . ?
C4 N2 B1 125.55(17) . . ?
C3 N2 B1 125.42(17) . . ?
C20 N3 C23 111.41(17) . . ?
C20 N3 H3 124.3 . . ?
C23 N3 H3 124.3 . . ?
C13 N4 C10 111.43(17) . . ?
C13 N4 H4 124.3 . . ?
C10 N4 H4 124.3 . . ?
C45 O1 B1 117.59(16) . . ?
C47 O2 B1 117.40(17) . . ?
C18 O3 C15 107.14(15) . . ?
O2 B1 O1 105.65(17) . . ?
O2 B1 N1 112.40(17) . . ?
O1 B1 N1 109.54(17) . . ?
O2 B1 N2 112.18(17) . . ?
O1 B1 N2 109.75(17) . . ?
N1 B1 N2 107.31(17) . . ?
N1 C1 C5 107.47(18) . . ?
N1 C1 C23 126.65(19) . . ?
C5 C1 C23 125.86(19) . . ?
N1 C2 C7 121.38(18) . . ?
N1 C2 C6 107.28(18) . . ?
C7 C2 C6 131.3(2) . . ?
N2 C3 C7 120.61(19) . . ?
N2 C3 C8 107.41(18) . . ?
C7 C3 C8 132.0(2) . . ?
N2 C4 C9 107.37(18) . . ?
N2 C4 C10 125.93(19) . . ?
C9 C4 C10 126.62(19) . . ?
C6 C5 C1 108.39(19) . . ?
C6 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
C5 C6 C2 107.74(19) . . ?
C5 C6 H6 126.1 . . ?
C2 C6 H6 126.1 . . ?
C2 C7 C3 120.22(19) . . ?
C2 C7 C24 118.96(18) . . ?
C3 C7 C24 120.81(19) . . ?
C9 C8 C3 108.03(19) . . ?
C9 C8 H8 126.0 . . ?
C3 C8 H8 126.0 . . ?
C8 C9 C4 108.32(19) . . ?
C8 C9 H9 125.8 . . ?
C4 C9 H9 125.8 . . ?
N4 C10 C11 106.08(18) . . ?
N4 C10 C4 125.91(19) . . ?
C11 C10 C4 128.0(2) . . ?
C12 C11 C10 108.4(2) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C11 C12 C13 108.05(19) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
N4 C13 C12 106.07(18) . . ?
N4 C13 C14 124.79(19) . . ?
C12 C13 C14 129.13(19) . . ?
C15 C14 C13 129.91(19) . . ?
C15 C14 C38 113.78(19) . . ?
C13 C14 C38 116.31(18) . . ?
C14 C15 O3 125.46(19) . . ?
C14 C15 C16 126.64(19) . . ?
O3 C15 C16 107.88(18) . . ?
C17 C16 C15 108.40(19) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
C16 C17 C18 108.9(2) . . ?
C16 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
C19 C18 O3 125.41(19) . . ?
C19 C18 C17 127.0(2) . . ?
O3 C18 C17 107.60(17) . . ?
C18 C19 C20 129.2(2) . . ?
C18 C19 C31 115.45(19) . . ?
C20 C19 C31 115.36(18) . . ?
N3 C20 C21 106.11(18) . . ?
N3 C20 C19 124.53(18) . . ?
C21 C20 C19 129.3(2) . . ?
C22 C21 C20 108.13(19) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
C21 C22 C23 108.13(19) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 H22 125.9 . . ?
N3 C23 C22 106.22(18) . . ?
N3 C23 C1 126.19(19) . . ?
C22 C23 C1 127.59(19) . . ?
C25 C24 C26 118.22(19) . . ?
C25 C24 C7 120.68(19) . . ?
C26 C24 C7 121.08(18) . . ?
C27 C25 C24 120.7(2) . . ?
C27 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C28 C26 C24 120.5(2) . . ?
C28 C26 H26 119.7 . . ?
C24 C26 H26 119.7 . . ?
C25 C27 C29 121.1(2) . . ?
C25 C27 H27 119.4 . . ?
C29 C27 H27 119.4 . . ?
C26 C28 C29 121.5(2) . . ?
C26 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C27 117.9(2) . . ?
C28 C29 C30 121.5(2) . . ?
C27 C29 C30 120.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 117.9(2) . . ?
C32 C31 C19 121.11(19) . . ?
C33 C31 C19 120.97(19) . . ?
C34 C32 C31 120.8(2) . . ?
C34 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C35 C33 C31 121.0(2) . . ?
C35 C33 H33 119.5 . . ?
C31 C33 H33 119.5 . . ?
C32 C34 C36 121.6(2) . . ?
C32 C34 H34 119.2 . . ?
C36 C34 H34 119.2 . . ?
C33 C35 C36 121.1(2) . . ?
C33 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C34 117.6(2) . . ?
C35 C36 C37 121.8(2) . . ?
C34 C36 C37 120.7(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C39 118.3(2) . . ?
C40 C38 C14 121.17(19) . . ?
C39 C38 C14 120.36(19) . . ?
C41 C39 C38 120.6(2) . . ?
C41 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C40 C42 120.6(2) . . ?
C38 C40 H40 119.7 . . ?
C42 C40 H40 119.7 . . ?
C43 C41 C39 121.2(2) . . ?
C43 C41 H41 119.4 . . ?
C39 C41 H41 119.4 . . ?
C43 C42 C40 121.3(2) . . ?
C43 C42 H42 119.3 . . ?
C40 C42 H42 119.3 . . ?
C41 C43 C42 117.9(2) . . ?
C41 C43 C44 120.6(2) . . ?
C42 C43 C44 121.5(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 C46 108.91(18) . . ?
O1 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O1 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C47 C48 109.6(2) . . ?
O2 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O2 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
N1 C1 1.373(3) . ?
N1 C2 1.386(3) . ?
N1 B1 1.546(3) . ?
N2 C4 1.379(3) . ?
N2 C3 1.389(3) . ?
N2 B1 1.549(3) . ?
N3 C20 1.362(3) . ?
N3 C23 1.371(3) . ?
N3 H3 0.8800 . ?
N4 C13 1.367(3) . ?
N4 C10 1.370(3) . ?
N4 H4 0.8800 . ?
O1 C45 1.426(2) . ?
O1 B1 1.460(3) . ?
O2 C47 1.427(3) . ?
O2 B1 1.432(3) . ?
O3 C18 1.403(2) . ?
O3 C15 1.404(2) . ?
C1 C5 1.416(3) . ?
C1 C23 1.423(3) . ?
C2 C7 1.405(3) . ?
C2 C6 1.420(3) . ?
C3 C7 1.408(3) . ?
C3 C8 1.417(3) . ?
C4 C9 1.420(3) . ?
C4 C10 1.428(3) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C24 1.481(3) . ?
C8 C9 1.367(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.409(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(3) . ?
C14 C15 1.389(3) . ?
C14 C38 1.498(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.353(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C19 C20 1.423(3) . ?
C19 C31 1.503(3) . ?
C20 C21 1.414(3) . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(3) . ?
C22 H22 0.9500 . ?
C24 C25 1.400(3) . ?
C24 C26 1.399(3) . ?
C25 C27 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C28 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.398(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.512(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.387(3) . ?
C31 C33 1.394(3) . ?
C32 C34 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C35 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C36 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.514(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.387(3) . ?
C38 C39 1.392(3) . ?
C39 C41 1.391(3) . ?
C39 H39 0.9500 . ?
C40 C42 1.387(3) . ?
C40 H40 0.9500 . ?
C41 C43 1.383(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.505(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.505(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.493(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
