#------------------------------------------------------------------------------
#$Date: 2024-04-23 00:20:39 +0200 (Tue 23 de Apr de 2024) $
#$Revision: 291319 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/14/1571480.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_1571480
loop_
_publ_author_name
'Ma, Shengming'
'Song, Yulong'
'Fu, Chunling'
'Zheng, Jian'
_publ_section_title
;
 Copper-catalyzed Remote Double Functionalization of Allenynes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC00034J
_journal_year                    2024
_chemical_formula_moiety         'C29 H36 B N O5'
_chemical_formula_sum            'C29 H36 B N O5'
_chemical_formula_weight         489.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.946(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1404(17)
_cell_length_b                   28.846(3)
_cell_length_c                   11.2819(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.31
_cell_volume                     5494.3(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            9613
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.857
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1720 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8942.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9613
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1799P)²+2.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6983
_reflns_number_total             9613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00034j2.cif
_cod_data_source_block           mo_210128_syl_8_41_0ma_tw
_cod_database_code               1571480
_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   0.993
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.791(3)
 0.209(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C56-C57 \\sim C56-C57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C56-C58 \\sim C56-C58A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim C19 \\sim C20 \\sim B1 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C21A \\sim C22A \\sim C23A \\sim C24A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
C55 \\sim C56 \\sim C57 \\sim C58: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C56 \\sim C57A \\sim C58A \\sim C57 \\sim C58: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(C22) = Uanis(C22A)
5. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 FVAR(1)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 FVAR(2)
 Sof(H56A)=Sof(H56B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=1-FVAR(3)
 Sof(H56C)=Sof(H56D)=Sof(C57)=Sof(H57C)=Sof(H57D)=Sof(C58)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13), C41(H41), C42(H42)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C38(H38A,H38B), C43(H43A,H43B), C54(H54A,H54B), C55(H55A,H55B),
  C56(H56C,H56D), C56(H56A,H56B), C57A(H57A,H57B), C57(H57C,H57D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C30(H30), C31(H31),
 C32(H32), C33(H33), C36(H36), C37(H37), C39(H39)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F),
 C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C58A(H58A,H58B,H58C),
 C58(H58D,H58E,H58F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.24931(13) 0.72511(9) 0.3477(2) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.12297(13) 0.73370(9) 0.2642(2) 0.0402(6) Uani 1 1 d . . . . .
O3 O -0.00877(16) 0.73571(13) 0.2259(3) 0.0659(9) Uani 1 1 d . . . . .
O4 O 0.01062(16) 0.55812(9) 0.3635(3) 0.0526(7) Uani 1 1 d . U . . .
O5 O -0.08679(17) 0.61103(11) 0.3487(4) 0.0848(12) Uani 1 1 d . U . . .
N1 N 0.21873(17) 0.64424(11) 0.8426(2) 0.0395(7) Uani 1 1 d . . . . .
C1 C 0.0740(3) 0.65356(14) 1.0324(4) 0.0544(11) Uani 1 1 d . . . . .
H1 H 0.073860 0.660137 1.114822 0.065 Uiso 1 1 calc R . . . .
C2 C 0.0037(3) 0.64405(15) 0.9550(4) 0.0595(11) Uani 1 1 d . . . . .
H2 H -0.044708 0.644077 0.985239 0.071 Uiso 1 1 calc R . . . .
C3 C 0.0030(3) 0.63444(15) 0.8335(4) 0.0558(10) Uani 1 1 d . . . . .
H3 H -0.045971 0.628311 0.782122 0.067 Uiso 1 1 calc R . . . .
C4 C 0.0718(2) 0.63374(14) 0.7874(4) 0.0466(9) Uani 1 1 d . . . . .
H4 H 0.071359 0.627140 0.704798 0.056 Uiso 1 1 calc R . . . .
C5 C 0.1421(2) 0.64291(12) 0.8644(3) 0.0388(8) Uani 1 1 d . . . . .
C6 C 0.1447(2) 0.65333(13) 0.9877(3) 0.0446(9) Uani 1 1 d . . . . .
C7 C 0.2265(3) 0.66172(15) 1.0369(3) 0.0523(10) Uani 1 1 d . . . . .
H7 H 0.247152 0.669961 1.117750 0.063 Uiso 1 1 calc R . . . .
C8 C 0.2687(2) 0.65575(13) 0.9472(3) 0.0446(9) Uani 1 1 d . . . . .
H8 H 0.324533 0.659028 0.955262 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2416(2) 0.63604(13) 0.7256(3) 0.0384(8) Uani 1 1 d . . . . .
H9A H 0.214506 0.607946 0.688591 0.046 Uiso 1 1 calc R . . . .
H9B H 0.299458 0.630643 0.736399 0.046 Uiso 1 1 calc R . . . .
C10 C 0.22000(18) 0.67687(11) 0.6437(3) 0.0315(7) Uani 1 1 d . . . . .
H10 H 0.244290 0.705576 0.669630 0.038 Uiso 1 1 calc R . . . .
C11 C 0.17060(17) 0.67722(11) 0.5389(3) 0.0275(7) Uani 1 1 d . . . . .
C12 C 0.14879(18) 0.72330(11) 0.4754(3) 0.0295(7) Uani 1 1 d . . . . .
H12 H 0.169120 0.749364 0.530640 0.035 Uiso 1 1 calc R . . . .
C13 C 0.05906(18) 0.72883(12) 0.4346(3) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.040642 0.757944 0.469267 0.040 Uiso 1 1 calc R . . . .
C14 C 0.01157(19) 0.68734(12) 0.4694(3) 0.0373(8) Uani 1 1 d . . . . .
H14A H 0.009332 0.688911 0.556390 0.045 Uiso 1 1 calc R . . . .
H14B H -0.043348 0.689023 0.424526 0.045 Uiso 1 1 calc R . . . .
C15 C 0.04825(19) 0.64178(12) 0.4421(3) 0.0326(7) Uani 1 1 d . . . . .
C16 C 0.12705(18) 0.63689(11) 0.4778(3) 0.0281(7) Uani 1 1 d . . . . .
C17 C 0.18201(19) 0.72734(11) 0.3622(3) 0.0322(7) Uani 1 1 d . . . . .
C18 C 0.0496(2) 0.73318(13) 0.3004(3) 0.0391(8) Uani 1 1 d . . . . .
C19 C -0.1256(3) 0.56615(17) 0.3186(6) 0.0835(18) Uani 1 1 d . U . . .
C20 C -0.0578(3) 0.53667(17) 0.2880(4) 0.0663(13) Uani 1 1 d . U . . .
C25 C 0.1738(2) 0.59422(11) 0.4534(3) 0.0337(7) Uani 1 1 d . . . . .
H25A H 0.144098 0.566115 0.469330 0.040 Uiso 1 1 calc R . . . .
H25B H 0.225045 0.594002 0.509506 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1894(2) 0.59250(13) 0.3242(3) 0.0424(8) Uani 1 1 d . . . . .
H26A H 0.138349 0.592697 0.267772 0.051 Uiso 1 1 calc R . . . .
H26B H 0.219598 0.620398 0.308123 0.051 Uiso 1 1 calc R . . . .
C27 C 0.2359(3) 0.54939(17) 0.3028(4) 0.0694(13) Uani 1 1 d . . . . .
H27A H 0.285393 0.548948 0.362786 0.083 Uiso 1 1 calc R . . . .
H27B H 0.204474 0.521899 0.318071 0.083 Uiso 1 1 calc R . . . .
C28 C 0.2570(4) 0.5446(2) 0.1814(5) 0.0843(16) Uani 1 1 d . . . . .
H28A H 0.279810 0.574188 0.158878 0.101 Uiso 1 1 calc R . . . .
H28B H 0.298126 0.520340 0.183808 0.101 Uiso 1 1 calc R . . . .
C29 C 0.1887(4) 0.5324(2) 0.0890(6) 0.102(2) Uani 1 1 d . . . . .
H29A H 0.206034 0.528791 0.011105 0.153 Uiso 1 1 calc GR . . . .
H29B H 0.148866 0.557015 0.083252 0.153 Uiso 1 1 calc GR . . . .
H29C H 0.165666 0.503176 0.110887 0.153 Uiso 1 1 calc GR . . . .
B1 B -0.0089(2) 0.60278(15) 0.3837(4) 0.0438(10) Uani 1 1 d . U . . .
C21 C -0.1558(12) 0.5495(9) 0.4198(14) 0.084(5) Uani 0.716(17) 1 d . U P A 1
H21A H -0.112534 0.546830 0.488678 0.127 Uiso 0.716(17) 1 calc GR . P A 1
H21B H -0.180041 0.518977 0.401363 0.127 Uiso 0.716(17) 1 calc GR . P A 1
H21C H -0.195773 0.571126 0.439519 0.127 Uiso 0.716(17) 1 calc GR . P A 1
C22 C -0.1872(6) 0.5700(3) 0.2008(13) 0.094(4) Uani 0.716(17) 1 d . U P A 1
H22A H -0.229160 0.591652 0.213009 0.141 Uiso 0.716(17) 1 calc GR . P A 1
H22B H -0.210197 0.539453 0.179219 0.141 Uiso 0.716(17) 1 calc GR . P A 1
H22C H -0.160967 0.581450 0.135891 0.141 Uiso 0.716(17) 1 calc GR . P A 1
C23 C -0.0568(7) 0.4849(4) 0.3242(15) 0.074(3) Uani 0.79(2) 1 d . U P B 1
H23A H -0.007135 0.470690 0.310914 0.111 Uiso 0.79(2) 1 calc GR . P B 1
H23B H -0.101596 0.468932 0.275196 0.111 Uiso 0.79(2) 1 calc GR . P B 1
H23C H -0.061151 0.482321 0.409447 0.111 Uiso 0.79(2) 1 calc GR . P B 1
C24 C -0.0354(8) 0.5373(4) 0.1612(6) 0.088(4) Uani 0.79(2) 1 d . U P B 1
H24A H -0.040097 0.568923 0.129187 0.132 Uiso 0.79(2) 1 calc GR . P B 1
H24B H -0.071081 0.516750 0.107795 0.132 Uiso 0.79(2) 1 calc GR . P B 1
H24C H 0.019338 0.526511 0.166020 0.132 Uiso 0.79(2) 1 calc GR . P B 1
C21A C -0.149(3) 0.552(2) 0.469(3) 0.076(9) Uani 0.284(17) 1 d . U P A 2
H21D H -0.100373 0.545069 0.524788 0.114 Uiso 0.284(17) 1 calc GR . P A 2
H21E H -0.184016 0.524455 0.461895 0.114 Uiso 0.284(17) 1 calc GR . P A 2
H21F H -0.176488 0.578050 0.498741 0.114 Uiso 0.284(17) 1 calc GR . P A 2
C22A C -0.2160(16) 0.5837(9) 0.266(3) 0.094(4) Uani 0.284(17) 1 d . U P A 2
H22D H -0.238248 0.598820 0.330430 0.141 Uiso 0.284(17) 1 calc GR . P A 2
H22E H -0.248867 0.556948 0.235953 0.141 Uiso 0.284(17) 1 calc GR . P A 2
H22F H -0.214895 0.605708 0.200213 0.141 Uiso 0.284(17) 1 calc GR . P A 2
C23A C -0.080(3) 0.492(2) 0.305(5) 0.076(11) Uani 0.21(2) 1 d . U P B 2
H23D H -0.037947 0.476011 0.358971 0.114 Uiso 0.21(2) 1 calc GR . P B 2
H23E H -0.090498 0.475921 0.227126 0.114 Uiso 0.21(2) 1 calc GR . P B 2
H23F H -0.128617 0.492068 0.340262 0.114 Uiso 0.21(2) 1 calc GR . P B 2
C24A C -0.088(2) 0.5604(12) 0.159(2) 0.070(9) Uani 0.21(2) 1 d . U P B 2
H24D H -0.055887 0.588055 0.151159 0.105 Uiso 0.21(2) 1 calc GR . P B 2
H24E H -0.143564 0.569309 0.152837 0.105 Uiso 0.21(2) 1 calc GR . P B 2
H24F H -0.082283 0.538356 0.095109 0.105 Uiso 0.21(2) 1 calc GR . P B 2
O6 O -0.63079(17) 0.62524(11) 0.5023(3) 0.0609(8) Uani 1 1 d . . . . .
O7 O -0.60194(14) 0.69833(9) 0.5582(2) 0.0434(6) Uani 1 1 d . . . . .
O8 O -0.57157(19) 0.77357(11) 0.5638(3) 0.0588(8) Uani 1 1 d . . . . .
O9 O -0.32413(14) 0.76558(10) 0.5050(2) 0.0426(6) Uani 1 1 d . . . . .
O10 O -0.30391(13) 0.69401(10) 0.5913(2) 0.0473(7) Uani 1 1 d . . . . .
N2 N -0.5035(2) 0.59638(12) 0.0383(3) 0.0566(9) Uani 1 1 d . . . . .
C30 C -0.6023(3) 0.55236(16) -0.2440(4) 0.0599(11) Uani 1 1 d . . . . .
H30 H -0.607263 0.561217 -0.326018 0.072 Uiso 1 1 calc R . . . .
C31 C -0.6372(3) 0.51270(18) -0.2122(5) 0.0668(12) Uani 1 1 d . . . . .
H31 H -0.667253 0.494093 -0.272995 0.080 Uiso 1 1 calc R . . . .
C32 C -0.6295(3) 0.49905(19) -0.0921(5) 0.0683(13) Uani 1 1 d . . . . .
H32 H -0.654938 0.471461 -0.072933 0.082 Uiso 1 1 calc R . . . .
C33 C -0.5858(2) 0.52465(16) -0.0001(4) 0.0576(11) Uani 1 1 d . . . . .
H33 H -0.579772 0.514996 0.081465 0.069 Uiso 1 1 calc R . . . .
C34 C -0.5514(2) 0.56464(13) -0.0323(4) 0.0469(9) Uani 1 1 d . . . . .
C35 C -0.5591(3) 0.57955(14) -0.1532(4) 0.0504(10) Uani 1 1 d . . . . .
C36 C -0.5165(4) 0.62210(16) -0.1510(4) 0.0718(14) Uani 1 1 d . . . . .
H36 H -0.511615 0.640920 -0.218405 0.086 Uiso 1 1 calc R . . . .
C37 C -0.4844(4) 0.63064(16) -0.0353(5) 0.0722(14) Uani 1 1 d . . . . .
H37 H -0.452833 0.656920 -0.008548 0.087 Uiso 1 1 calc R . . . .
C38 C -0.4827(3) 0.59554(15) 0.1681(4) 0.0552(10) Uani 1 1 d . . . . .
H38A H -0.429058 0.608739 0.192667 0.066 Uiso 1 1 calc R . . . .
H38B H -0.481621 0.563035 0.196552 0.066 Uiso 1 1 calc R . . . .
C39 C -0.5410(2) 0.62282(13) 0.2261(3) 0.0450(9) Uani 1 1 d . . . . .
H39 H -0.595216 0.620054 0.190470 0.054 Uiso 1 1 calc R . . . .
C40 C -0.5248(2) 0.65029(12) 0.3214(3) 0.0364(8) Uani 1 1 d . . . . .
C41 C -0.59156(18) 0.67890(12) 0.3566(3) 0.0352(7) Uani 1 1 d . . . . .
H41 H -0.639665 0.676459 0.292676 0.042 Uiso 1 1 calc R . . . .
C42 C -0.56903(17) 0.73016(12) 0.3788(3) 0.0309(7) Uani 1 1 d . . . . .
H42 H -0.606635 0.750048 0.323037 0.037 Uiso 1 1 calc R . . . .
C43 C -0.48369(18) 0.74104(12) 0.3630(3) 0.0338(7) Uani 1 1 d . . . . .
H43A H -0.480784 0.742400 0.276169 0.041 Uiso 1 1 calc R . . . .
H43B H -0.467877 0.771697 0.398717 0.041 Uiso 1 1 calc R . . . .
C44 C -0.42717(17) 0.70414(12) 0.4234(3) 0.0324(7) Uani 1 1 d . . . . .
C45 C -0.44656(19) 0.65970(12) 0.3980(3) 0.0354(7) Uani 1 1 d . . . . .
C46 C -0.61098(19) 0.66276(14) 0.4753(3) 0.0411(8) Uani 1 1 d . . . . .
C47 C -0.5802(2) 0.73867(14) 0.5061(3) 0.0395(8) Uani 1 1 d . . . . .
C48 C -0.2622(2) 0.77144(17) 0.6114(3) 0.0478(10) Uani 1 1 d . . . . .
C49 C -0.2332(2) 0.72079(17) 0.6374(3) 0.0498(10) Uani 1 1 d . . . . .
C50 C -0.1998(3) 0.8050(2) 0.5837(4) 0.0652(13) Uani 1 1 d . . . . .
H50A H -0.173219 0.791830 0.521195 0.098 Uiso 1 1 calc GR . . . .
H50B H -0.160843 0.810536 0.656695 0.098 Uiso 1 1 calc GR . . . .
H50C H -0.225064 0.834382 0.555179 0.098 Uiso 1 1 calc GR . . . .
C51 C -0.3033(2) 0.7915(2) 0.7085(4) 0.0620(12) Uani 1 1 d . . . . .
H51A H -0.331487 0.819918 0.678628 0.093 Uiso 1 1 calc GR . . . .
H51B H -0.263879 0.798791 0.779840 0.093 Uiso 1 1 calc GR . . . .
H51C H -0.341239 0.768904 0.729872 0.093 Uiso 1 1 calc GR . . . .
C52 C -0.1701(2) 0.7061(2) 0.5648(4) 0.0642(13) Uani 1 1 d . . . . .
H52A H -0.162737 0.672427 0.570701 0.096 Uiso 1 1 calc GR . . . .
H52B H -0.119982 0.721606 0.596645 0.096 Uiso 1 1 calc GR . . . .
H52C H -0.187006 0.714797 0.480271 0.096 Uiso 1 1 calc GR . . . .
C53 C -0.2062(2) 0.7095(2) 0.7691(4) 0.0687(14) Uani 1 1 d . . . . .
H53A H -0.249404 0.715677 0.813520 0.103 Uiso 1 1 calc GR . . . .
H53B H -0.160364 0.728731 0.801484 0.103 Uiso 1 1 calc GR . . . .
H53C H -0.191362 0.676673 0.777453 0.103 Uiso 1 1 calc GR . . . .
C54 C -0.3974(3) 0.61838(15) 0.4502(4) 0.0531(10) Uani 1 1 d . . . . .
H54A H -0.340706 0.627116 0.466194 0.064 Uiso 1 1 calc R . . . .
H54B H -0.404135 0.592746 0.390991 0.064 Uiso 1 1 calc R . . . .
C55 C -0.4221(4) 0.6018(2) 0.5672(6) 0.097(2) Uani 1 1 d . U . . .
H55A H -0.478367 0.592157 0.550636 0.117 Uiso 1 1 calc R . . . .
H55B H -0.417109 0.627790 0.625403 0.117 Uiso 1 1 calc R . . . .
C56 C -0.3704(5) 0.5606(3) 0.6235(8) 0.134(3) Uani 1 1 d D U . . .
H56C H -0.358047 0.540109 0.558812 0.160 Uiso 0.736(9) 1 calc R . P C -1
H56D H -0.399973 0.542272 0.675219 0.160 Uiso 0.736(9) 1 calc R . P C -1
H56A H -0.339865 0.570321 0.702157 0.160 Uiso 0.264(9) 1 calc R . P C -2
H56B H -0.332090 0.552469 0.570431 0.160 Uiso 0.264(9) 1 calc R . P C -2
B2 B -0.3501(2) 0.72115(16) 0.5077(3) 0.0369(9) Uani 1 1 d . . . . .
C57A C -0.4220(17) 0.5155(10) 0.643(3) 0.152(9) Uani 0.264(9) 1 d D U P C -2
H57A H -0.384079 0.490025 0.667635 0.183 Uiso 0.264(9) 1 calc R . P C -2
H57B H -0.448720 0.522120 0.711783 0.183 Uiso 0.264(9) 1 calc R . P C -2
C58A C -0.486(2) 0.4962(13) 0.540(3) 0.127(12) Uani 0.264(9) 1 d D U P C -2
H58A H -0.484299 0.513300 0.465604 0.191 Uiso 0.264(9) 1 calc GR . P C -2
H58B H -0.538588 0.499825 0.562418 0.191 Uiso 0.264(9) 1 calc GR . P C -2
H58C H -0.475995 0.463262 0.527772 0.191 Uiso 0.264(9) 1 calc GR . P C -2
C57 C -0.2892(7) 0.5796(4) 0.7025(10) 0.128(4) Uani 0.736(9) 1 d D U P C -1
H57C H -0.249376 0.554444 0.711088 0.153 Uiso 0.736(9) 1 calc R . P C -1
H57D H -0.268927 0.605291 0.658088 0.153 Uiso 0.736(9) 1 calc R . P C -1
C58 C -0.2973(10) 0.5972(5) 0.8299(9) 0.167(6) Uani 0.736(9) 1 d D U P C -1
H58D H -0.324000 0.627367 0.823165 0.250 Uiso 0.736(9) 1 calc GR . P C -1
H58E H -0.244484 0.600442 0.879004 0.250 Uiso 0.736(9) 1 calc GR . P C -1
H58F H -0.328348 0.574942 0.867969 0.250 Uiso 0.736(9) 1 calc GR . P C -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'
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
C17 O2 C18 109.9(3) . . ?
B1 O4 C20 107.6(3) . . ?
B1 O5 C19 107.4(4) . . ?
C5 N1 C9 124.8(3) . . ?
C8 N1 C5 109.0(3) . . ?
C8 N1 C9 126.2(3) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 130.3(3) . . ?
N1 C5 C6 107.5(3) . . ?
C4 C5 C6 122.2(4) . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 135.4(4) . . ?
C5 C6 C7 106.1(3) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
N1 C8 H8 125.1 . . ?
C7 C8 N1 109.8(3) . . ?
C7 C8 H8 125.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.7(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10 116.4 . . ?
C11 C10 C9 127.1(3) . . ?
C11 C10 H10 116.4 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C16 126.7(3) . . ?
C16 C11 C12 113.7(3) . . ?
C11 C12 H12 109.4 . . ?
C11 C12 C13 112.5(3) . . ?
C13 C12 H12 109.4 . . ?
C17 C12 C11 111.8(3) . . ?
C17 C12 H12 109.4 . . ?
C17 C12 C13 104.3(3) . . ?
C12 C13 H13 109.7 . . ?
C12 C13 C14 113.0(3) . . ?
C14 C13 H13 109.7 . . ?
C18 C13 C12 103.8(3) . . ?
C18 C13 H13 109.7 . . ?
C18 C13 C14 110.7(3) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 B1 117.4(3) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 B1 125.0(3) . . ?
C11 C16 C25 118.7(3) . . ?
C15 C16 C11 117.0(3) . . ?
C15 C16 C25 124.2(3) . . ?
O1 C17 O2 119.4(3) . . ?
O1 C17 C12 129.4(3) . . ?
O2 C17 C12 111.2(3) . . ?
O2 C18 C13 110.6(3) . . ?
O3 C18 O2 119.0(3) . . ?
O3 C18 C13 130.4(3) . . ?
O5 C19 C20 102.2(4) . . ?
O5 C19 C22 110.4(5) . . ?
O5 C19 C21A 98.6(17) . . ?
O5 C19 C22A 100.0(9) . . ?
C20 C19 C22 106.2(8) . . ?
C20 C19 C21A 112(2) . . ?
C20 C19 C22A 143.0(15) . . ?
C21 C19 O5 109.1(10) . . ?
C21 C19 C20 113.1(11) . . ?
C21 C19 C22 115.2(10) . . ?
C22A C19 C21A 93(2) . . ?
O4 C20 C19 101.4(4) . . ?
O4 C20 C23 106.5(6) . . ?
O4 C20 C24 103.4(4) . . ?
O4 C20 C24A 116.4(10) . . ?
C19 C20 C23 116.8(7) . . ?
C19 C20 C24 121.6(7) . . ?
C19 C20 C24A 80.2(16) . . ?
C24 C20 C23 105.2(8) . . ?
C23A C20 O4 122(2) . . ?
C23A C20 C19 104(2) . . ?
C23A C20 C24A 118(2) . . ?
C16 C25 H25A 109.1 . . ?
C16 C25 H25B 109.1 . . ?
C16 C25 C26 112.6(3) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.2(3) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 116.2(4) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.7(5) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 B1 C15 126.8(3) . . ?
O5 B1 O4 112.2(3) . . ?
O5 B1 C15 121.0(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C20 C24A H24D 109.5 . . ?
C20 C24A H24E 109.5 . . ?
C20 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C46 O7 C47 110.1(3) . . ?
B2 O9 C48 106.5(3) . . ?
B2 O10 C49 106.9(3) . . ?
C34 N2 C38 126.1(4) . . ?
C37 N2 C34 108.0(4) . . ?
C37 N2 C38 125.7(4) . . ?
C31 C30 H30 120.7 . . ?
C31 C30 C35 118.6(4) . . ?
C35 C30 H30 120.7 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(5) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 121.6 . . ?
C34 C33 C32 116.9(4) . . ?
C34 C33 H33 121.6 . . ?
N2 C34 C35 107.5(4) . . ?
C33 C34 N2 129.9(4) . . ?
C33 C34 C35 122.6(4) . . ?
C30 C35 C34 119.0(4) . . ?
C30 C35 C36 134.5(4) . . ?
C34 C35 C36 106.4(4) . . ?
C35 C36 H36 126.4 . . ?
C37 C36 C35 107.2(4) . . ?
C37 C36 H36 126.4 . . ?
N2 C37 H37 124.6 . . ?
C36 C37 N2 110.8(4) . . ?
C36 C37 H37 124.6 . . ?
N2 C38 H38A 109.4 . . ?
N2 C38 H38B 109.4 . . ?
N2 C38 C39 111.4(4) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39 116.5 . . ?
C40 C39 C38 127.1(4) . . ?
C40 C39 H39 116.5 . . ?
C39 C40 C41 118.4(3) . . ?
C39 C40 C45 128.4(3) . . ?
C45 C40 C41 113.1(3) . . ?
C40 C41 H41 109.7 . . ?
C40 C41 C42 112.7(3) . . ?
C42 C41 H41 109.7 . . ?
C46 C41 C40 110.9(3) . . ?
C46 C41 H41 109.7 . . ?
C46 C41 C42 103.9(3) . . ?
C41 C42 H42 109.4 . . ?
C43 C42 C41 113.3(3) . . ?
C43 C42 H42 109.4 . . ?
C47 C42 C41 104.1(3) . . ?
C47 C42 H42 109.4 . . ?
C47 C42 C43 111.0(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.5(3) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 B2 117.3(3) . . ?
C45 C44 C43 117.2(3) . . ?
C45 C44 B2 125.5(3) . . ?
C40 C45 C54 117.7(3) . . ?
C44 C45 C40 117.6(3) . . ?
C44 C45 C54 124.5(3) . . ?
O6 C46 O7 120.4(3) . . ?
O6 C46 C41 128.7(4) . . ?
O7 C46 C41 110.9(3) . . ?
O7 C47 C42 110.9(3) . . ?
O8 C47 O7 119.6(3) . . ?
O8 C47 C42 129.4(4) . . ?
O9 C48 C49 102.0(3) . . ?
O9 C48 C50 109.9(3) . . ?
O9 C48 C51 105.9(3) . . ?
C50 C48 C49 115.2(3) . . ?
C50 C48 C51 109.7(4) . . ?
C51 C48 C49 113.4(4) . . ?
O10 C49 C48 102.2(3) . . ?
O10 C49 C52 106.5(3) . . ?
O10 C49 C53 109.3(4) . . ?
C52 C49 C48 113.2(4) . . ?
C53 C49 C48 114.9(4) . . ?
C53 C49 C52 110.1(3) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 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 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.4 . . ?
C45 C54 H54B 109.4 . . ?
C45 C54 C55 111.2(3) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C54 C55 C56 111.6(5) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56C 109.6 . . ?
C55 C56 H56D 109.6 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C55 C56 C57A 112.7(12) . . ?
C55 C56 C57 110.1(7) . . ?
H56C C56 H56D 108.2 . . ?
H56A C56 H56B 107.8 . . ?
C57A C56 H56A 109.1 . . ?
C57A C56 H56B 109.1 . . ?
C57 C56 H56C 109.6 . . ?
C57 C56 H56D 109.6 . . ?
O9 B2 O10 113.7(3) . . ?
O9 B2 C44 121.8(3) . . ?
O10 B2 C44 124.5(4) . . ?
C56 C57A H57A 106.9 . . ?
C56 C57A H57B 106.9 . . ?
H57A C57A H57B 106.7 . . ?
C58A C57A C56 122(2) . . ?
C58A C57A H57A 106.9 . . ?
C58A C57A H57B 106.9 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56 C57 H57C 108.6 . . ?
C56 C57 H57D 108.6 . . ?
H57C C57 H57D 107.6 . . ?
C58 C57 C56 114.6(11) . . ?
C58 C57 H57C 108.6 . . ?
C58 C57 H57D 108.6 . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58E 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 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 C17 1.194(4) . ?
O2 C17 1.376(4) . ?
O2 C18 1.388(4) . ?
O3 C18 1.192(4) . ?
O4 C20 1.462(5) . ?
O4 B1 1.360(5) . ?
O5 C19 1.469(5) . ?
O5 B1 1.347(5) . ?
N1 C5 1.377(5) . ?
N1 C8 1.373(5) . ?
N1 C9 1.460(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(7) . ?
C1 C6 1.390(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C6 1.416(5) . ?
C6 C7 1.436(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.503(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.330(5) . ?
C11 C12 1.526(4) . ?
C11 C16 1.486(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.536(4) . ?
C12 C17 1.490(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.536(5) . ?
C13 C18 1.500(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.512(5) . ?
C15 C16 1.349(4) . ?
C15 B1 1.561(5) . ?
C16 C25 1.519(4) . ?
C19 C20 1.527(8) . ?
C19 C21 1.417(19) . ?
C19 C22 1.551(10) . ?
C19 C21A 1.86(4) . ?
C19 C22A 1.64(2) . ?
C20 C23 1.547(14) . ?
C20 C24 1.545(9) . ?
C20 C23A 1.37(6) . ?
C20 C24A 1.61(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.483(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.470(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
O6 C46 1.190(5) . ?
O7 C46 1.379(5) . ?
O7 C47 1.384(5) . ?
O8 C47 1.194(5) . ?
O9 C48 1.469(4) . ?
O9 B2 1.359(5) . ?
O10 C49 1.456(5) . ?
O10 B2 1.368(5) . ?
N2 C34 1.386(5) . ?
N2 C37 1.367(6) . ?
N2 C38 1.447(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(7) . ?
C30 C35 1.396(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(6) . ?
C34 C35 1.414(6) . ?
C35 C36 1.426(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.349(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.326(5) . ?
C40 C41 1.518(5) . ?
C40 C45 1.489(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.538(5) . ?
C41 C46 1.508(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.536(4) . ?
C42 C47 1.501(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.519(4) . ?
C44 C45 1.343(5) . ?
C44 B2 1.567(5) . ?
C45 C54 1.519(5) . ?
C48 C49 1.555(7) . ?
C48 C50 1.515(6) . ?
C48 C51 1.517(5) . ?
C49 C52 1.525(5) . ?
C49 C53 1.513(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.530(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.551(8) . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57A 1.61(2) . ?
C56 C57 1.614(14) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.55(2) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 C58 1.553(14) . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 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
O5 C19 C20 O4 29.3(5) . . . . ?
O5 C19 C20 C23 144.6(7) . . . . ?
O5 C19 C20 C24 -84.4(5) . . . . ?
O5 C19 C20 C23A 157(2) . . . . ?
O5 C19 C20 C24A -85.9(9) . . . . ?
N1 C5 C6 C1 -179.2(3) . . . . ?
N1 C5 C6 C7 1.1(4) . . . . ?
N1 C9 C10 C11 -118.9(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C6 C7 C8 179.5(4) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C1 C6 C7 179.1(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 N1 179.6(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C5 N1 C8 C7 0.3(4) . . . . ?
C5 N1 C9 C10 74.1(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C6 C7 C8 N1 0.3(4) . . . . ?
C8 N1 C5 C4 178.9(4) . . . . ?
C8 N1 C5 C6 -0.9(4) . . . . ?
C8 N1 C9 C10 -103.9(4) . . . . ?
C9 N1 C5 C4 0.6(6) . . . . ?
C9 N1 C5 C6 -179.1(3) . . . . ?
C9 N1 C8 C7 178.6(3) . . . . ?
C9 C10 C11 C12 173.0(3) . . . . ?
C9 C10 C11 C16 -1.6(5) . . . . ?
C10 C11 C12 C13 -131.2(3) . . . . ?
C10 C11 C12 C17 111.9(3) . . . . ?
C10 C11 C16 C15 128.7(3) . . . . ?
C10 C11 C16 C25 -54.7(4) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C11 C12 C13 C18 -118.7(3) . . . . ?
C11 C12 C17 O1 -57.8(5) . . . . ?
C11 C12 C17 O2 121.0(3) . . . . ?
C11 C16 C25 C26 -99.0(3) . . . . ?
C12 C11 C16 C15 -46.1(4) . . . . ?
C12 C11 C16 C25 130.5(3) . . . . ?
C12 C13 C14 C15 -45.2(4) . . . . ?
C12 C13 C18 O2 -3.8(4) . . . . ?
C12 C13 C18 O3 175.6(4) . . . . ?
C13 C12 C17 O1 -179.6(3) . . . . ?
C13 C12 C17 O2 -0.8(3) . . . . ?
C13 C14 C15 C16 47.3(4) . . . . ?
C13 C14 C15 B1 -137.3(3) . . . . ?
C14 C13 C18 O2 -125.3(3) . . . . ?
C14 C13 C18 O3 54.1(5) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C14 C15 C16 C25 -177.5(3) . . . . ?
C14 C15 B1 O4 -172.7(4) . . . . ?
C14 C15 B1 O5 6.2(5) . . . . ?
C15 C16 C25 C26 77.4(4) . . . . ?
C16 C11 C12 C13 44.0(3) . . . . ?
C16 C11 C12 C17 -72.9(3) . . . . ?
C16 C15 B1 O4 2.3(6) . . . . ?
C16 C15 B1 O5 -178.8(4) . . . . ?
C16 C25 C26 C27 -179.7(3) . . . . ?
C17 O2 C18 O3 -176.0(3) . . . . ?
C17 O2 C18 C13 3.5(4) . . . . ?
C17 C12 C13 C14 122.6(3) . . . . ?
C17 C12 C13 C18 2.7(3) . . . . ?
C18 O2 C17 O1 177.3(3) . . . . ?
C18 O2 C17 C12 -1.6(4) . . . . ?
C18 C13 C14 C15 70.8(4) . . . . ?
C19 O5 B1 O4 9.1(6) . . . . ?
C19 O5 B1 C15 -169.9(4) . . . . ?
C20 O4 B1 O5 11.2(5) . . . . ?
C20 O4 B1 C15 -169.8(4) . . . . ?
C25 C26 C27 C28 -178.1(4) . . . . ?
C26 C27 C28 C29 -73.4(7) . . . . ?
B1 O4 C20 C19 -25.4(4) . . . . ?
B1 O4 C20 C23 -148.1(7) . . . . ?
B1 O4 C20 C24 101.3(7) . . . . ?
B1 O4 C20 C23A -141(3) . . . . ?
B1 O4 C20 C24A 59.2(18) . . . . ?
B1 O5 C19 C20 -24.3(5) . . . . ?
B1 O5 C19 C21 95.6(11) . . . . ?
B1 O5 C19 C22 -136.9(8) . . . . ?
B1 O5 C19 C21A 91(2) . . . . ?
B1 O5 C19 C22A -174.5(16) . . . . ?
B1 C15 C16 C11 -176.1(3) . . . . ?
B1 C15 C16 C25 7.5(5) . . . . ?
C21 C19 C20 O4 -87.7(9) . . . . ?
C21 C19 C20 C23 27.5(11) . . . . ?
C21 C19 C20 C24 158.6(9) . . . . ?
C22 C19 C20 O4 145.0(4) . . . . ?
C22 C19 C20 C23 -99.7(8) . . . . ?
C22 C19 C20 C24 31.3(6) . . . . ?
C21A C19 C20 O4 -75.3(17) . . . . ?
C21A C19 C20 C23A 53(3) . . . . ?
C21A C19 C20 C24A 169.5(19) . . . . ?
C22A C19 C20 O4 154.9(17) . . . . ?
C22A C19 C20 C23A -77(3) . . . . ?
C22A C19 C20 C24A 39.6(19) . . . . ?
O9 C48 C49 O10 -28.8(3) . . . . ?
O9 C48 C49 C52 85.3(3) . . . . ?
O9 C48 C49 C53 -147.1(3) . . . . ?
N2 C34 C35 C30 177.4(4) . . . . ?
N2 C34 C35 C36 -2.1(5) . . . . ?
N2 C38 C39 C40 -140.3(4) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C30 C35 C36 C37 -178.1(5) . . . . ?
C31 C30 C35 C34 1.5(6) . . . . ?
C31 C30 C35 C36 -179.1(5) . . . . ?
C31 C32 C33 C34 1.2(7) . . . . ?
C32 C33 C34 N2 -178.4(4) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C30 -0.9(6) . . . . ?
C33 C34 C35 C36 179.5(4) . . . . ?
C34 N2 C37 C36 -1.2(6) . . . . ?
C34 N2 C38 C39 -90.7(5) . . . . ?
C34 C35 C36 C37 1.4(6) . . . . ?
C35 C30 C31 C32 -0.8(7) . . . . ?
C35 C36 C37 N2 -0.1(6) . . . . ?
C37 N2 C34 C33 -179.7(4) . . . . ?
C37 N2 C34 C35 2.1(5) . . . . ?
C37 N2 C38 C39 83.9(6) . . . . ?
C38 N2 C34 C33 -4.4(7) . . . . ?
C38 N2 C34 C35 177.4(4) . . . . ?
C38 N2 C37 C36 -176.6(4) . . . . ?
C38 C39 C40 C41 173.1(4) . . . . ?
C38 C39 C40 C45 -2.7(6) . . . . ?
C39 C40 C41 C42 -131.2(3) . . . . ?
C39 C40 C41 C46 112.8(4) . . . . ?
C39 C40 C45 C44 132.1(4) . . . . ?
C39 C40 C45 C54 -52.9(5) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C40 C41 C42 C47 -121.8(3) . . . . ?
C40 C41 C46 O6 -57.8(5) . . . . ?
C40 C41 C46 O7 121.3(3) . . . . ?
C40 C45 C54 C55 -84.4(5) . . . . ?
C41 C40 C45 C44 -43.9(4) . . . . ?
C41 C40 C45 C54 131.1(3) . . . . ?
C41 C42 C43 C44 -44.2(4) . . . . ?
C41 C42 C47 O7 3.0(3) . . . . ?
C41 C42 C47 O8 -178.5(4) . . . . ?
C42 C41 C46 O6 -179.1(4) . . . . ?
C42 C41 C46 O7 0.0(3) . . . . ?
C42 C43 C44 C45 49.9(4) . . . . ?
C42 C43 C44 B2 -131.6(3) . . . . ?
C43 C42 C47 O7 -119.2(3) . . . . ?
C43 C42 C47 O8 59.3(5) . . . . ?
C43 C44 C45 C40 -5.1(4) . . . . ?
C43 C44 C45 C54 -179.8(3) . . . . ?
C43 C44 B2 O9 -16.0(4) . . . . ?
C43 C44 B2 O10 162.6(3) . . . . ?
C44 C45 C54 C55 90.3(5) . . . . ?
C45 C40 C41 C42 45.3(4) . . . . ?
C45 C40 C41 C46 -70.7(4) . . . . ?
C45 C44 B2 O9 162.4(3) . . . . ?
C45 C44 B2 O10 -18.9(5) . . . . ?
C45 C54 C55 C56 -178.2(6) . . . . ?
C46 O7 C47 O8 178.1(3) . . . . ?
C46 O7 C47 C42 -3.2(4) . . . . ?
C46 C41 C42 C43 119.0(3) . . . . ?
C46 C41 C42 C47 -1.7(3) . . . . ?
C47 O7 C46 O6 -178.9(3) . . . . ?
C47 O7 C46 C41 2.0(4) . . . . ?
C47 C42 C43 C44 72.4(4) . . . . ?
C48 O9 B2 O10 -10.8(4) . . . . ?
C48 O9 B2 C44 168.0(3) . . . . ?
C49 O10 B2 O9 -9.1(4) . . . . ?
C49 O10 B2 C44 172.1(3) . . . . ?
C50 C48 C49 O10 -147.9(3) . . . . ?
C50 C48 C49 C52 -33.8(4) . . . . ?
C50 C48 C49 C53 93.8(4) . . . . ?
C51 C48 C49 O10 84.5(4) . . . . ?
C51 C48 C49 C52 -161.3(3) . . . . ?
C51 C48 C49 C53 -33.7(5) . . . . ?
C54 C55 C56 C57A -122.9(16) . . . . ?
C54 C55 C56 C57 83.7(9) . . . . ?
C55 C56 C57A C58A 49(4) . . . . ?
C55 C56 C57 C58 79.9(10) . . . . ?
B2 O9 C48 C49 24.4(3) . . . . ?
B2 O9 C48 C50 147.1(4) . . . . ?
B2 O9 C48 C51 -94.4(4) . . . . ?
B2 O10 C49 C48 23.5(3) . . . . ?
B2 O10 C49 C52 -95.4(4) . . . . ?
B2 O10 C49 C53 145.7(3) . . . . ?
B2 C44 C45 C40 176.4(3) . . . . ?
B2 C44 C45 C54 1.8(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.791(3)
2 0.209(3)
