#------------------------------------------------------------------------------
#$Date: 2021-11-11 01:15:33 +0200 (Thu, 11 Nov 2021) $
#$Revision: 270583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565182.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_1565182
loop_
_publ_author_name
'Rodríguez-Salamanca, Patricia'
'Martín de la Calle , Rocío'
'Rodríguez, Veronica'
'Merino, Pedro'
'Fernández, Rosario'
'Lassaletta, Jose M.'
'Hornillos, Valentín'
_publ_section_title
;
 Asymmetric Synthesis of Dibenzo[b,d]azepines by Cu-Catalyzed Reductive or
 Borylative Cyclization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04980A
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C H2 Cl2, 2(C27 H30 B N O2)'
_chemical_formula_sum            'C55 H62 B2 Cl2 N2 O4'
_chemical_formula_weight         907.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.171(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4051(10)
_cell_length_b                   21.314(2)
_cell_length_c                   11.3738(12)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.65
_cell_volume                     2456.1(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0658
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.010
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.0863 after correction.
The Ratio of minimum to maximum transmission is 0.7195.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 - Pentane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 4259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10028
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0531
_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)+(0.0730P)²+0.6246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9405
_reflns_number_total             10028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04980a2.cif
_cod_data_source_block           vh0221a_0m
_cod_original_cell_volume        2456.0(4)
_cod_database_code               1565182
_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   0.960
_shelx_estimated_absorpt_t_min   0.915
_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. Rigid bond restraints
 Cl2A, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim C55: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
4. Others
 Sof(HB)=Sof(HC)=Sof(Cl2A)=1-FVAR(1)
 Sof(H)=Sof(HA)=Sof(Cl2)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(HE), C6(HF), C32(H32), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C55(H,HA), C55(HB,HC), C21(HT,HU), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(HG), C8(HH), C9(HI), C10(HJ), C11(HK), C12(HL), C13(HM), C14(HN), C16(HO),
 C17(HP), C18(HQ), C19(HR), C20(HS), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47)
5.d Idealised Me refined as rotating group:
 C24(HV,HW,HX), C25(HY,HZ,H1), C26(H3,H4,H5), C27(H6,H7,H8), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
Cl1 Cl 0.78907(14) 0.33834(8) 0.95079(17) 0.0898(5) Uani 1 1 d . . . . .
C55 C 0.8879(7) 0.2734(3) 0.9470(7) 0.0922(18) Uani 1 1 d . U . . .
H H 0.890789 0.247224 1.019507 0.111 Uiso 0.598(14) 1 calc R U P A 1
HA H 0.978988 0.287160 0.947920 0.111 Uiso 0.598(14) 1 calc R U P A 1
HB H 0.976788 0.281448 0.998419 0.111 Uiso 0.402(14) 1 calc R U P A 2
HC H 0.850068 0.236899 0.981154 0.111 Uiso 0.402(14) 1 calc R U P A 2
Cl2A Cl 0.9019(11) 0.2562(8) 0.8090(6) 0.151(6) Uani 0.402(14) 1 d . U P A 2
O1 O 1.0737(2) 0.36256(10) 0.6222(2) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.8995(2) 0.38159(10) 0.4644(2) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.7593(3) 0.61796(12) 0.6036(2) 0.0295(5) Uani 1 1 d . . . . .
HD H 0.722(4) 0.638(2) 0.655(4) 0.046(11) Uiso 1 1 d . . . . .
C1 C 0.6669(3) 0.61169(13) 0.4923(3) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.7066(3) 0.59285(13) 0.3875(3) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.8471(3) 0.57854(13) 0.3914(3) 0.0268(6) Uani 1 1 d . . . . .
C4 C 0.9238(3) 0.54137(13) 0.4836(2) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.8584(3) 0.51312(13) 0.5773(2) 0.0247(5) Uani 1 1 d . . . . .
HE H 0.771263 0.496281 0.532570 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8286(3) 0.56306(13) 0.6665(3) 0.0253(5) Uani 1 1 d . . . . .
HF H 0.769203 0.543256 0.713689 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5360(3) 0.63118(17) 0.4821(3) 0.0388(7) Uani 1 1 d . . . . .
HG H 0.508670 0.644620 0.552207 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4467(3) 0.63123(19) 0.3728(4) 0.0468(9) Uani 1 1 d . . . . .
HH H 0.358820 0.645039 0.367861 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4838(4) 0.61135(18) 0.2702(3) 0.0462(9) Uani 1 1 d . . . . .
HI H 0.421479 0.610510 0.194863 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6136(3) 0.59250(15) 0.2779(3) 0.0366(7) Uani 1 1 d . . . . .
HJ H 0.639257 0.579121 0.206894 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9055(4) 0.60200(16) 0.3019(3) 0.0360(7) Uani 1 1 d . . . . .
HK H 0.853976 0.626394 0.238436 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0374(4) 0.59064(18) 0.3031(3) 0.0434(8) Uani 1 1 d . . . . .
HL H 1.075656 0.607789 0.241892 0.052 Uiso 1 1 calc R U . . .
C13 C 1.1123(3) 0.55424(17) 0.3938(3) 0.0398(7) Uani 1 1 d . . . . .
HM H 1.202114 0.545693 0.394715 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0556(3) 0.53024(15) 0.4835(3) 0.0319(6) Uani 1 1 d . . . . .
HN H 1.107891 0.505662 0.546200 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9507(3) 0.58580(13) 0.7558(3) 0.0250(5) Uani 1 1 d . . . . .
C16 C 1.0333(3) 0.63112(15) 0.7240(3) 0.0337(6) Uani 1 1 d . . . . .
HO H 1.011495 0.649236 0.645674 0.040 Uiso 1 1 calc R U . . .
C17 C 1.1466(3) 0.64996(15) 0.8054(3) 0.0396(7) Uani 1 1 d . . . . .
HP H 1.202573 0.680453 0.782108 0.047 Uiso 1 1 calc R U . . .
C18 C 1.1792(3) 0.62484(16) 0.9206(3) 0.0389(7) Uani 1 1 d . . . . .
HQ H 1.256793 0.638293 0.976354 0.047 Uiso 1 1 calc R U . . .
C19 C 1.0983(3) 0.58002(16) 0.9540(3) 0.0365(7) Uani 1 1 d . . . . .
HR H 1.120217 0.562514 1.032855 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9850(3) 0.56065(15) 0.8723(3) 0.0312(6) Uani 1 1 d . . . . .
HS H 0.929790 0.529848 0.895848 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9336(3) 0.45783(13) 0.6480(3) 0.0289(6) Uani 1 1 d . . . . .
HT H 0.880787 0.442157 0.704090 0.035 Uiso 1 1 calc R U . . .
HU H 1.017308 0.474336 0.698093 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0896(3) 0.31882(15) 0.5266(3) 0.0351(7) Uani 1 1 d . . . . .
C23 C 0.9487(3) 0.31939(14) 0.4409(3) 0.0324(6) Uani 1 1 d . . . . .
C24 C 1.1339(5) 0.25603(19) 0.5839(4) 0.0589(11) Uani 1 1 d . . . . .
HV H 1.068952 0.240846 0.627628 0.088 Uiso 1 1 calc R U . . .
HW H 1.219791 0.260780 0.640391 0.088 Uiso 1 1 calc R U . . .
HX H 1.141448 0.225805 0.520949 0.088 Uiso 1 1 calc R U . . .
C25 C 1.1951(4) 0.3465(2) 0.4693(4) 0.0520(10) Uani 1 1 d . . . . .
HY H 1.212538 0.317723 0.407583 0.078 Uiso 1 1 calc R U . . .
HZ H 1.276343 0.352925 0.531409 0.078 Uiso 1 1 calc R U . . .
H1 H 1.164514 0.386886 0.431779 0.078 Uiso 1 1 calc R U . . .
C26 C 0.9472(4) 0.31457(18) 0.3087(3) 0.0431(8) Uani 1 1 d . . . . .
H3 H 0.998465 0.349150 0.285651 0.065 Uiso 1 1 calc R U . . .
H4 H 0.855899 0.316955 0.261422 0.065 Uiso 1 1 calc R U . . .
H5 H 0.986063 0.274476 0.292751 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8535(4) 0.27221(18) 0.4746(4) 0.0512(10) Uani 1 1 d . . . . .
H6 H 0.879292 0.229691 0.456602 0.077 Uiso 1 1 calc R U . . .
H7 H 0.763844 0.280879 0.427947 0.077 Uiso 1 1 calc R U . . .
H8 H 0.855972 0.275667 0.561027 0.077 Uiso 1 1 calc R U . . .
B1 B 0.9682(4) 0.40024(15) 0.5750(3) 0.0288(7) Uani 1 1 d . . . . .
O3 O 0.4992(2) 0.66255(11) 0.9457(2) 0.0412(6) Uani 1 1 d . . . . .
O4 O 0.6318(3) 0.66459(12) 0.8138(2) 0.0414(6) Uani 1 1 d . . . . .
N2 N 0.3133(3) 0.41552(11) 0.8434(2) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.253(4) 0.3940(18) 0.793(3) 0.026(8) Uiso 1 1 d . . . . .
C28 C 0.2698(3) 0.42664(13) 0.9501(3) 0.0254(5) Uani 1 1 d . . . . .
C29 C 0.3577(3) 0.44891(13) 1.0552(3) 0.0274(6) Uani 1 1 d . . . . .
C30 C 0.4980(3) 0.46157(13) 1.0580(3) 0.0269(6) Uani 1 1 d . . . . .
C31 C 0.5358(3) 0.49432(13) 0.9650(2) 0.0253(5) Uani 1 1 d . . . . .
C32 C 0.4289(3) 0.51981(12) 0.8624(2) 0.0226(5) Uani 1 1 d . . . . .
H32 H 0.360902 0.539126 0.900689 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3569(3) 0.46783(13) 0.7767(2) 0.0232(5) Uani 1 1 d . . . . .
H33 H 0.275652 0.487241 0.725647 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1412(3) 0.40981(14) 0.9554(3) 0.0311(6) Uani 1 1 d . . . . .
H34 H 0.082833 0.393283 0.885729 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0981(3) 0.41704(16) 1.0618(3) 0.0392(8) Uani 1 1 d . . . . .
H35 H 0.010770 0.405159 1.064486 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1813(4) 0.44128(16) 1.1630(3) 0.0415(8) Uani 1 1 d . . . . .
H36 H 0.151065 0.447276 1.234990 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3092(4) 0.45689(15) 1.1594(3) 0.0362(7) Uani 1 1 d . . . . .
H37 H 0.366122 0.473568 1.229801 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5960(3) 0.44168(14) 1.1575(3) 0.0344(7) Uani 1 1 d . . . . .
H38 H 0.570905 0.418824 1.220465 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7276(3) 0.45455(16) 1.1660(3) 0.0400(8) Uani 1 1 d . . . . .
H39 H 0.792199 0.441396 1.234755 0.048 Uiso 1 1 calc R U . . .
C40 C 0.7648(3) 0.48671(16) 1.0737(3) 0.0371(7) Uani 1 1 d . . . . .
H40 H 0.855394 0.495390 1.078515 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6698(3) 0.50640(15) 0.9739(3) 0.0312(6) Uani 1 1 d . . . . .
H41 H 0.696298 0.528409 0.910712 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4366(3) 0.44195(14) 0.6915(3) 0.0271(6) Uani 1 1 d . . . . .
C43 C 0.4302(3) 0.47068(16) 0.5803(3) 0.0336(6) Uani 1 1 d . . . . .
H43 H 0.373335 0.505607 0.557362 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5051(4) 0.4493(2) 0.5029(3) 0.0451(9) Uani 1 1 d . . . . .
H44 H 0.501751 0.470350 0.428587 0.054 Uiso 1 1 calc R U . . .
C45 C 0.5848(4) 0.3974(2) 0.5332(4) 0.0502(9) Uani 1 1 d . . . . .
H45 H 0.635273 0.382025 0.479449 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5905(4) 0.3684(2) 0.6415(4) 0.0517(9) Uani 1 1 d . . . . .
H46 H 0.645228 0.332494 0.662208 0.062 Uiso 1 1 calc R U . . .
C47 C 0.5185(3) 0.38999(16) 0.7216(3) 0.0388(7) Uani 1 1 d . . . . .
H47 H 0.524951 0.369448 0.796806 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4736(3) 0.57166(13) 0.7876(3) 0.0271(6) Uani 1 1 d . . . . .
H48A H 0.396184 0.584230 0.723834 0.033 Uiso 1 1 calc R U . . .
H48B H 0.538864 0.553146 0.746480 0.033 Uiso 1 1 calc R U . . .
C49 C 0.5610(4) 0.72474(15) 0.9580(3) 0.0410(8) Uani 1 1 d . . . . .
C50 C 0.6778(4) 0.71528(18) 0.9003(4) 0.0481(9) Uani 1 1 d . . . . .
C51 C 0.5897(6) 0.7445(2) 1.0872(5) 0.0708(14) Uani 1 1 d . . . . .
H51A H 0.506563 0.751039 1.112129 0.106 Uiso 1 1 calc R U . . .
H51B H 0.640264 0.783714 1.096823 0.106 Uiso 1 1 calc R U . . .
H51C H 0.641184 0.711789 1.137393 0.106 Uiso 1 1 calc R U . . .
C52 C 0.4544(6) 0.7678(2) 0.8836(8) 0.102(3) Uani 1 1 d . . . . .
H52A H 0.440283 0.757023 0.797871 0.153 Uiso 1 1 calc R U . . .
H52B H 0.483195 0.811605 0.895554 0.153 Uiso 1 1 calc R U . . .
H52C H 0.371778 0.762320 0.909983 0.153 Uiso 1 1 calc R U . . .
C53 C 0.7979(5) 0.6899(3) 0.9922(5) 0.0687(13) Uani 1 1 d . . . . .
H53A H 0.770868 0.654294 1.035488 0.103 Uiso 1 1 calc R U . . .
H53B H 0.834382 0.723039 1.049884 0.103 Uiso 1 1 calc R U . . .
H53C H 0.865157 0.676119 0.949926 0.103 Uiso 1 1 calc R U . . .
C54 C 0.7202(8) 0.7690(3) 0.8343(5) 0.096(2) Uani 1 1 d . . . . .
H54A H 0.798730 0.757129 0.805560 0.144 Uiso 1 1 calc R U . . .
H54B H 0.740936 0.805140 0.888660 0.144 Uiso 1 1 calc R U . . .
H54C H 0.648774 0.780214 0.765160 0.144 Uiso 1 1 calc R U . . .
B2 B 0.5361(3) 0.63301(15) 0.8534(3) 0.0281(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8257(12) 0.22884(14) 0.8163(4) 0.149(3) Uani 0.598(14) 1 d . . P A 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
Cl1 C55 H 109.6 . . ?
Cl1 C55 HA 109.6 . . ?
Cl1 C55 HB 109.1 . . ?
Cl1 C55 HC 109.1 . . ?
Cl1 C55 Cl2 110.3(5) . . ?
H C55 HA 108.1 . . ?
HB C55 HC 107.8 . . ?
Cl2A C55 Cl1 112.5(5) . . ?
Cl2A C55 HB 109.1 . . ?
Cl2A C55 HC 109.1 . . ?
Cl2 C55 H 109.6 . . ?
Cl2 C55 HA 109.6 . . ?
B1 O1 C22 107.3(2) . . ?
B1 O2 C23 107.5(2) . . ?
C1 N1 HD 109(3) . . ?
C1 N1 C6 121.3(2) . . ?
C6 N1 HD 108(3) . . ?
C2 C1 N1 121.1(3) . . ?
C7 C1 N1 119.8(3) . . ?
C7 C1 C2 118.8(3) . . ?
C1 C2 C3 120.8(3) . . ?
C10 C2 C1 118.8(3) . . ?
C10 C2 C3 120.2(3) . . ?
C4 C3 C2 121.7(3) . . ?
C11 C3 C2 119.7(3) . . ?
C11 C3 C4 118.6(3) . . ?
C3 C4 C5 118.6(3) . . ?
C14 C4 C3 119.1(3) . . ?
C14 C4 C5 122.3(3) . . ?
C4 C5 HE 106.6 . . ?
C4 C5 C6 112.1(2) . . ?
C4 C5 C21 114.6(2) . . ?
C6 C5 HE 106.6 . . ?
C21 C5 HE 106.6 . . ?
C21 C5 C6 109.8(2) . . ?
N1 C6 C5 112.2(2) . . ?
N1 C6 HF 107.6 . . ?
N1 C6 C15 108.4(2) . . ?
C5 C6 HF 107.6 . . ?
C15 C6 C5 113.3(2) . . ?
C15 C6 HF 107.6 . . ?
C1 C7 HG 119.3 . . ?
C8 C7 C1 121.3(3) . . ?
C8 C7 HG 119.3 . . ?
C7 C8 HH 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 HH 119.8 . . ?
C8 C9 HI 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 HI 120.3 . . ?
C2 C10 HJ 119.3 . . ?
C9 C10 C2 121.3(3) . . ?
C9 C10 HJ 119.3 . . ?
C3 C11 HK 119.2 . . ?
C12 C11 C3 121.7(3) . . ?
C12 C11 HK 119.2 . . ?
C11 C12 HL 120.2 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 HL 120.2 . . ?
C12 C13 HM 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 HM 120.2 . . ?
C4 C14 HN 119.3 . . ?
C13 C14 C4 121.4(3) . . ?
C13 C14 HN 119.3 . . ?
C16 C15 C6 121.4(3) . . ?
C16 C15 C20 118.2(3) . . ?
C20 C15 C6 120.4(3) . . ?
C15 C16 HO 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 HO 119.7 . . ?
C16 C17 HP 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 HP 119.7 . . ?
C17 C18 HQ 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 HQ 120.2 . . ?
C18 C19 HR 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 HR 120.0 . . ?
C15 C20 HS 119.5 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 HS 119.5 . . ?
C5 C21 HT 107.7 . . ?
C5 C21 HU 107.7 . . ?
C5 C21 B1 118.3(2) . . ?
HT C21 HU 107.1 . . ?
B1 C21 HT 107.7 . . ?
B1 C21 HU 107.7 . . ?
O1 C22 C23 102.0(2) . . ?
O1 C22 C24 108.4(3) . . ?
O1 C22 C25 106.6(3) . . ?
C24 C22 C23 115.1(3) . . ?
C24 C22 C25 110.5(3) . . ?
C25 C22 C23 113.3(3) . . ?
O2 C23 C22 102.1(2) . . ?
O2 C23 C26 108.6(3) . . ?
O2 C23 C27 106.1(3) . . ?
C26 C23 C22 114.7(3) . . ?
C26 C23 C27 110.3(3) . . ?
C27 C23 C22 114.2(3) . . ?
C22 C24 HV 109.5 . . ?
C22 C24 HW 109.5 . . ?
C22 C24 HX 109.5 . . ?
HV C24 HW 109.5 . . ?
HV C24 HX 109.5 . . ?
HW C24 HX 109.5 . . ?
C22 C25 HY 109.5 . . ?
C22 C25 HZ 109.5 . . ?
C22 C25 H1 109.5 . . ?
HY C25 HZ 109.5 . . ?
HY C25 H1 109.5 . . ?
HZ C25 H1 109.5 . . ?
C23 C26 H3 109.5 . . ?
C23 C26 H4 109.5 . . ?
C23 C26 H5 109.5 . . ?
H3 C26 H4 109.5 . . ?
H3 C26 H5 109.5 . . ?
H4 C26 H5 109.5 . . ?
C23 C27 H6 109.5 . . ?
C23 C27 H7 109.5 . . ?
C23 C27 H8 109.5 . . ?
H6 C27 H7 109.5 . . ?
H6 C27 H8 109.5 . . ?
H7 C27 H8 109.5 . . ?
O1 B1 C21 120.8(3) . . ?
O2 B1 O1 113.5(3) . . ?
O2 B1 C21 125.7(3) . . ?
B2 O3 C49 107.4(3) . . ?
B2 O4 C50 107.2(3) . . ?
C28 N2 H2 109(2) . . ?
C28 N2 C33 120.8(2) . . ?
C33 N2 H2 109(2) . . ?
N2 C28 C29 120.8(3) . . ?
C34 C28 N2 119.5(3) . . ?
C34 C28 C29 119.4(3) . . ?
C28 C29 C30 121.7(3) . . ?
C37 C29 C28 118.0(3) . . ?
C37 C29 C30 120.3(3) . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 C38 118.9(3) . . ?
C38 C30 C29 119.6(3) . . ?
C30 C31 C32 118.5(2) . . ?
C30 C31 C41 119.0(3) . . ?
C41 C31 C32 122.3(3) . . ?
C31 C32 H32 106.2 . . ?
C31 C32 C33 113.1(2) . . ?
C31 C32 C48 115.1(2) . . ?
C33 C32 H32 106.2 . . ?
C48 C32 H32 106.2 . . ?
C48 C32 C33 109.3(2) . . ?
N2 C33 C32 112.2(2) . . ?
N2 C33 H33 107.0 . . ?
N2 C33 C42 109.3(2) . . ?
C32 C33 H33 107.0 . . ?
C42 C33 C32 113.9(2) . . ?
C42 C33 H33 107.0 . . ?
C28 C34 H34 119.6 . . ?
C35 C34 C28 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C29 C37 H37 118.9 . . ?
C36 C37 C29 122.1(3) . . ?
C36 C37 H37 118.9 . . ?
C30 C38 H38 119.2 . . ?
C39 C38 C30 121.5(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C31 C41 H41 119.5 . . ?
C40 C41 C31 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C33 120.1(3) . . ?
C47 C42 C33 121.7(3) . . ?
C47 C42 C43 118.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(3) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(4) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 H47 120.1 . . ?
C46 C47 C42 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C32 C48 H48A 107.6 . . ?
C32 C48 H48B 107.6 . . ?
C32 C48 B2 118.8(2) . . ?
H48A C48 H48B 107.1 . . ?
B2 C48 H48A 107.6 . . ?
B2 C48 H48B 107.6 . . ?
O3 C49 C50 102.4(3) . . ?
O3 C49 C51 109.5(3) . . ?
O3 C49 C52 104.0(3) . . ?
C50 C49 C52 112.9(5) . . ?
C51 C49 C50 117.5(4) . . ?
C51 C49 C52 109.3(4) . . ?
O4 C50 C49 102.5(3) . . ?
O4 C50 C53 106.7(3) . . ?
O4 C50 C54 108.5(3) . . ?
C49 C50 C53 111.1(4) . . ?
C54 C50 C49 118.2(4) . . ?
C54 C50 C53 109.0(5) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 B2 O4 112.6(3) . . ?
O3 B2 C48 126.7(3) . . ?
O4 B2 C48 120.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C55 1.731(6) . ?
C55 H 0.9900 . ?
C55 HA 0.9900 . ?
C55 HB 0.9900 . ?
C55 HC 0.9900 . ?
C55 Cl2A 1.651(10) . ?
C55 Cl2 1.759(9) . ?
O1 C22 1.470(4) . ?
O1 B1 1.367(4) . ?
O2 C23 1.468(4) . ?
O2 B1 1.357(4) . ?
N1 HD 0.88(5) . ?
N1 C1 1.410(4) . ?
N1 C6 1.472(4) . ?
C1 C2 1.406(4) . ?
C1 C7 1.403(4) . ?
C2 C3 1.484(4) . ?
C2 C10 1.394(4) . ?
C3 C4 1.408(4) . ?
C3 C11 1.392(4) . ?
C4 C5 1.514(4) . ?
C4 C14 1.392(4) . ?
C5 HE 1.0000 . ?
C5 C6 1.550(4) . ?
C5 C21 1.537(4) . ?
C6 HF 1.0000 . ?
C6 C15 1.514(4) . ?
C7 HG 0.9500 . ?
C7 C8 1.372(5) . ?
C8 HH 0.9500 . ?
C8 C9 1.377(6) . ?
C9 HI 0.9500 . ?
C9 C10 1.392(5) . ?
C10 HJ 0.9500 . ?
C11 HK 0.9500 . ?
C11 C12 1.390(5) . ?
C12 HL 0.9500 . ?
C12 C13 1.381(5) . ?
C13 HM 0.9500 . ?
C13 C14 1.387(5) . ?
C14 HN 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C20 1.398(4) . ?
C16 HO 0.9500 . ?
C16 C17 1.382(5) . ?
C17 HP 0.9500 . ?
C17 C18 1.384(5) . ?
C18 HQ 0.9500 . ?
C18 C19 1.383(5) . ?
C19 HR 0.9500 . ?
C19 C20 1.387(5) . ?
C20 HS 0.9500 . ?
C21 HT 0.9900 . ?
C21 HU 0.9900 . ?
C21 B1 1.569(4) . ?
C22 C23 1.564(4) . ?
C22 C24 1.514(5) . ?
C22 C25 1.518(6) . ?
C23 C26 1.504(5) . ?
C23 C27 1.521(5) . ?
C24 HV 0.9800 . ?
C24 HW 0.9800 . ?
C24 HX 0.9800 . ?
C25 HY 0.9800 . ?
C25 HZ 0.9800 . ?
C25 H1 0.9800 . ?
C26 H3 0.9800 . ?
C26 H4 0.9800 . ?
C26 H5 0.9800 . ?
C27 H6 0.9800 . ?
C27 H7 0.9800 . ?
C27 H8 0.9800 . ?
O3 C49 1.466(4) . ?
O3 B2 1.353(4) . ?
O4 C50 1.466(4) . ?
O4 B2 1.361(4) . ?
N2 H2 0.87(4) . ?
N2 C28 1.408(4) . ?
N2 C33 1.477(3) . ?
C28 C29 1.412(4) . ?
C28 C34 1.400(4) . ?
C29 C30 1.477(4) . ?
C29 C37 1.400(4) . ?
C30 C31 1.397(4) . ?
C30 C38 1.405(4) . ?
C31 C32 1.517(4) . ?
C31 C41 1.399(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.551(4) . ?
C32 C48 1.530(4) . ?
C33 H33 1.0000 . ?
C33 C42 1.515(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(4) . ?
C42 C47 1.392(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(5) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 B2 1.572(4) . ?
C49 C50 1.521(6) . ?
C49 C51 1.492(6) . ?
C49 C52 1.536(7) . ?
C50 C53 1.533(7) . ?
C50 C54 1.491(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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
O1 C22 C23 O2 26.7(3) . . . . ?
O1 C22 C23 C26 144.0(3) . . . . ?
O1 C22 C23 C27 -87.3(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C1 C2 C10 -174.6(3) . . . . ?
N1 C1 C7 C8 173.9(3) . . . . ?
N1 C6 C15 C16 -44.5(4) . . . . ?
N1 C6 C15 C20 136.8(3) . . . . ?
C1 N1 C6 C5 34.7(4) . . . . ?
C1 N1 C6 C15 160.5(3) . . . . ?
C1 C2 C3 C4 45.5(4) . . . . ?
C1 C2 C3 C11 -134.7(3) . . . . ?
C1 C2 C10 C9 1.1(5) . . . . ?
C1 C7 C8 C9 0.6(6) . . . . ?
C2 C1 C7 C8 1.0(5) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 C14 -179.1(3) . . . . ?
C2 C3 C11 C12 178.9(3) . . . . ?
C3 C2 C10 C9 -174.0(3) . . . . ?
C3 C4 C5 C6 -72.6(3) . . . . ?
C3 C4 C5 C21 161.4(2) . . . . ?
C3 C4 C14 C13 -0.9(4) . . . . ?
C3 C11 C12 C13 1.2(5) . . . . ?
C4 C3 C11 C12 -1.3(5) . . . . ?
C4 C5 C6 N1 50.0(3) . . . . ?
C4 C5 C6 C15 -73.1(3) . . . . ?
C4 C5 C21 B1 -55.6(4) . . . . ?
C5 C4 C14 C13 177.1(3) . . . . ?
C5 C6 C15 C16 80.7(3) . . . . ?
C5 C6 C15 C20 -98.0(3) . . . . ?
C5 C21 B1 O1 154.2(3) . . . . ?
C5 C21 B1 O2 -27.3(5) . . . . ?
C6 N1 C1 C2 -66.7(4) . . . . ?
C6 N1 C1 C7 120.6(3) . . . . ?
C6 C5 C21 B1 177.2(3) . . . . ?
C6 C15 C16 C17 -178.0(3) . . . . ?
C6 C15 C20 C19 178.5(3) . . . . ?
C7 C1 C2 C3 173.2(3) . . . . ?
C7 C1 C2 C10 -1.8(4) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C8 C9 C10 C2 0.5(5) . . . . ?
C10 C2 C3 C4 -139.5(3) . . . . ?
C10 C2 C3 C11 40.3(4) . . . . ?
C11 C3 C4 C5 -176.9(3) . . . . ?
C11 C3 C4 C14 1.1(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C4 0.8(5) . . . . ?
C14 C4 C5 C6 109.5(3) . . . . ?
C14 C4 C5 C21 -16.6(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C21 C5 C6 N1 178.6(2) . . . . ?
C21 C5 C6 C15 55.5(3) . . . . ?
C22 O1 B1 O2 8.7(4) . . . . ?
C22 O1 B1 C21 -172.6(3) . . . . ?
C23 O2 B1 O1 10.0(4) . . . . ?
C23 O2 B1 C21 -168.6(3) . . . . ?
C24 C22 C23 O2 144.0(3) . . . . ?
C24 C22 C23 C26 -98.8(4) . . . . ?
C24 C22 C23 C27 29.9(4) . . . . ?
C25 C22 C23 O2 -87.4(3) . . . . ?
C25 C22 C23 C26 29.8(4) . . . . ?
C25 C22 C23 C27 158.6(3) . . . . ?
B1 O1 C22 C23 -22.0(3) . . . . ?
B1 O1 C22 C24 -144.0(3) . . . . ?
B1 O1 C22 C25 97.0(3) . . . . ?
B1 O2 C23 C22 -22.8(3) . . . . ?
B1 O2 C23 C26 -144.4(3) . . . . ?
B1 O2 C23 C27 97.0(3) . . . . ?
O3 C49 C50 O4 27.5(4) . . . . ?
O3 C49 C50 C53 -86.2(4) . . . . ?
O3 C49 C50 C54 146.7(4) . . . . ?
N2 C28 C29 C30 0.1(4) . . . . ?
N2 C28 C29 C37 -177.8(3) . . . . ?
N2 C28 C34 C35 176.4(3) . . . . ?
N2 C33 C42 C43 145.9(3) . . . . ?
N2 C33 C42 C47 -34.9(4) . . . . ?
C28 N2 C33 C32 35.1(4) . . . . ?
C28 N2 C33 C42 162.5(3) . . . . ?
C28 C29 C30 C31 45.5(4) . . . . ?
C28 C29 C30 C38 -136.0(3) . . . . ?
C28 C29 C37 C36 2.7(5) . . . . ?
C28 C34 C35 C36 0.4(5) . . . . ?
C29 C28 C34 C35 2.4(4) . . . . ?
C29 C30 C31 C32 3.0(4) . . . . ?
C29 C30 C31 C41 178.3(3) . . . . ?
C29 C30 C38 C39 -177.6(3) . . . . ?
C30 C29 C37 C36 -175.2(3) . . . . ?
C30 C31 C32 C33 -72.2(3) . . . . ?
C30 C31 C32 C48 161.2(2) . . . . ?
C30 C31 C41 C40 -0.4(4) . . . . ?
C30 C38 C39 C40 -1.2(5) . . . . ?
C31 C30 C38 C39 1.0(4) . . . . ?
C31 C32 C33 N2 49.3(3) . . . . ?
C31 C32 C33 C42 -75.6(3) . . . . ?
C31 C32 C48 B2 -57.8(3) . . . . ?
C32 C31 C41 C40 174.8(3) . . . . ?
C32 C33 C42 C43 -87.8(3) . . . . ?
C32 C33 C42 C47 91.5(3) . . . . ?
C32 C48 B2 O3 -37.4(5) . . . . ?
C32 C48 B2 O4 147.2(3) . . . . ?
C33 N2 C28 C29 -66.3(4) . . . . ?
C33 N2 C28 C34 119.8(3) . . . . ?
C33 C32 C48 B2 173.7(2) . . . . ?
C33 C42 C43 C44 177.8(3) . . . . ?
C33 C42 C47 C46 -179.3(3) . . . . ?
C34 C28 C29 C30 174.0(3) . . . . ?
C34 C28 C29 C37 -3.9(4) . . . . ?
C34 C35 C36 C37 -1.7(5) . . . . ?
C35 C36 C37 C29 0.1(5) . . . . ?
C37 C29 C30 C31 -136.6(3) . . . . ?
C37 C29 C30 C38 41.9(4) . . . . ?
C38 C30 C31 C32 -175.5(2) . . . . ?
C38 C30 C31 C41 -0.2(4) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C31 0.2(5) . . . . ?
C41 C31 C32 C33 112.6(3) . . . . ?
C41 C31 C32 C48 -14.0(4) . . . . ?
C42 C43 C44 C45 2.1(5) . . . . ?
C43 C42 C47 C46 -0.1(5) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C45 C46 C47 C42 0.9(6) . . . . ?
C47 C42 C43 C44 -1.4(5) . . . . ?
C48 C32 C33 N2 178.9(2) . . . . ?
C48 C32 C33 C42 54.0(3) . . . . ?
C49 O3 B2 O4 9.4(4) . . . . ?
C49 O3 B2 C48 -166.4(3) . . . . ?
C50 O4 B2 O3 9.4(4) . . . . ?
C50 O4 B2 C48 -174.5(3) . . . . ?
C51 C49 C50 O4 147.5(4) . . . . ?
C51 C49 C50 C53 33.8(5) . . . . ?
C51 C49 C50 C54 -93.3(5) . . . . ?
C52 C49 C50 O4 -83.8(4) . . . . ?
C52 C49 C50 C53 162.5(4) . . . . ?
C52 C49 C50 C54 35.4(5) . . . . ?
B2 O3 C49 C50 -23.1(4) . . . . ?
B2 O3 C49 C51 -148.6(4) . . . . ?
B2 O3 C49 C52 94.6(5) . . . . ?
B2 O4 C50 C49 -23.1(4) . . . . ?
B2 O4 C50 C53 93.7(4) . . . . ?
B2 O4 C50 C54 -148.9(5) . . . . ?
