#------------------------------------------------------------------------------
#$Date: 2022-09-30 03:34:50 +0300 (Fri, 30 Sep 2022) $
#$Revision: 278273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158907.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_7158907
loop_
_publ_author_name
'Angelici, Gaetano'
'Bhattacharjee, Nicholus'
'Pypec, Maxime'
'Jouffret, Laurent'
'Didierjean, Claude'
'Jolibois, Franck'
'Perrin, Lionel'
'Roy, Olivier'
'Taillefumier, Claude'
_publ_section_title
;
 Unveiling the conformational landscape of achiral all-cis tert-butyl
 β-peptoids
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01351G
_journal_year                    2022
_chemical_formula_sum            'C21 H39 N3 O3'
_chemical_formula_weight         381.55
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9863(4)
_cell_length_b                   10.2397(2)
_cell_length_c                   29.0026(7)
_cell_measurement_reflns_used    65324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.845
_cell_measurement_theta_min      2.986
_cell_volume                     4394.60(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_publication_material  'ShelXle, 2011'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova from Rigaku Corporation'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.845
_diffrn_reflns_theta_min         2.986
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1298P)²+1.3313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7518
_reflns_number_total             9220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01351g2.cif
_cod_data_source_block           dimer_2p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158907
_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.
;
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
O1A O 1.05783(9) 0.71729(13) 0.48945(4) 0.0319(3) Uani 1 1 d . . . . .
O2A O 1.10170(9) 0.43306(13) 0.67709(4) 0.0313(3) Uani 1 1 d . . . . .
O3A O 0.69165(9) 0.27497(16) 0.62888(5) 0.0377(3) Uani 1 1 d . . . . .
N1A N 1.04409(9) 0.68844(13) 0.56615(5) 0.0236(3) Uani 1 1 d . . . . .
N2A N 0.96351(10) 0.33731(14) 0.67169(5) 0.0277(3) Uani 1 1 d . . . . .
N3A N 0.69964(10) 0.17686(16) 0.56003(5) 0.0321(3) Uani 1 1 d . . . . .
C1A C 1.12219(13) 0.52315(19) 0.52469(6) 0.0330(4) Uani 1 1 d . . . . .
H1AA H 1.127853 0.501211 0.492394 0.049 Uiso 1 1 calc R U . . .
H1AB H 1.088936 0.453732 0.537890 0.049 Uiso 1 1 calc R U . . .
H1AC H 1.182512 0.531807 0.543231 0.049 Uiso 1 1 calc R U . . .
C2A C 1.07153(11) 0.65114(17) 0.52557(6) 0.0263(3) Uani 1 1 d . . . . .
C3A C 0.99421(11) 0.81534(16) 0.56806(6) 0.0254(3) Uani 1 1 d . . . . .
C4A C 0.90577(12) 0.81053(18) 0.53347(6) 0.0313(4) Uani 1 1 d . . . . .
H4AA H 0.919102 0.794162 0.501966 0.047 Uiso 1 1 calc R U . . .
H4AB H 0.874109 0.894144 0.533950 0.047 Uiso 1 1 calc R U . . .
H4AC H 0.867495 0.740215 0.542343 0.047 Uiso 1 1 calc R U . . .
C5A C 1.05448(12) 0.92905(17) 0.55748(6) 0.0303(4) Uani 1 1 d . . . . .
H5AA H 1.069313 0.918844 0.525955 0.045 Uiso 1 1 calc R U . . .
H5AB H 1.110283 0.929230 0.580237 0.045 Uiso 1 1 calc R U . . .
H5AC H 1.022358 1.011706 0.559479 0.045 Uiso 1 1 calc R U . . .
C6A C 0.97002(13) 0.83905(18) 0.61680(6) 0.0316(4) Uani 1 1 d . . . . .
H6AA H 0.933484 0.918548 0.616382 0.047 Uiso 1 1 calc R U . . .
H6AB H 1.025562 0.849278 0.639381 0.047 Uiso 1 1 calc R U . . .
H6AC H 0.935539 0.764494 0.625785 0.047 Uiso 1 1 calc R U . . .
C7A C 1.06547(11) 0.60591(16) 0.60797(5) 0.0249(3) Uani 1 1 d . . . . .
H7AA H 1.077675 0.663058 0.635789 0.030 Uiso 1 1 calc R U . . .
H7AB H 1.121449 0.556412 0.605915 0.030 Uiso 1 1 calc R U . . .
C8A C 0.99081(11) 0.50915(17) 0.61489(6) 0.0262(3) Uani 1 1 d . . . . .
H8AA H 0.976034 0.453351 0.586845 0.031 Uiso 1 1 calc R U . . .
H8AB H 0.935559 0.557297 0.619412 0.031 Uiso 1 1 calc R U . . .
C9A C 1.02305(11) 0.42397(16) 0.65776(5) 0.0248(3) Uani 1 1 d . . . . .
C10A C 0.99717(13) 0.23743(17) 0.70876(6) 0.0303(4) Uani 1 1 d . . . . .
C11A C 1.06924(14) 0.15234(19) 0.69140(7) 0.0368(4) Uani 1 1 d . . . . .
H11A H 1.043877 0.112358 0.661485 0.055 Uiso 1 1 calc R U . . .
H11B H 1.088633 0.083682 0.714343 0.055 Uiso 1 1 calc R U . . .
H11C H 1.121266 0.206590 0.687270 0.055 Uiso 1 1 calc R U . . .
C12A C 1.03695(19) 0.3039(2) 0.75469(7) 0.0455(5) Uani 1 1 d . . . . .
H12A H 1.087961 0.359134 0.749686 0.068 Uiso 1 1 calc R U . . .
H12B H 1.057888 0.237270 0.778182 0.068 Uiso 1 1 calc R U . . .
H12C H 0.990489 0.357851 0.765621 0.068 Uiso 1 1 calc R U . . .
C13A C 0.92044(16) 0.1483(2) 0.71861(9) 0.0487(5) Uani 1 1 d . . . . .
H13A H 0.890755 0.109240 0.689314 0.073 Uiso 1 1 calc R U . . .
H13B H 0.876349 0.199619 0.732550 0.073 Uiso 1 1 calc R U . . .
H13C H 0.945062 0.079078 0.740266 0.073 Uiso 1 1 calc R U . . .
C14A C 0.86734(12) 0.34195(17) 0.65181(6) 0.0273(3) Uani 1 1 d . . . . .
H14A H 0.851383 0.432882 0.642250 0.033 Uiso 1 1 calc R U . . .
H14B H 0.831532 0.317835 0.676433 0.033 Uiso 1 1 calc R U . . .
C15A C 0.84014(12) 0.25179(18) 0.60955(6) 0.0301(4) Uani 1 1 d . . . . .
H15A H 0.860939 0.289723 0.581703 0.036 Uiso 1 1 calc R U . . .
H15B H 0.869328 0.165479 0.615781 0.036 Uiso 1 1 calc R U . . .
C16A C 0.73797(12) 0.23539(18) 0.60028(6) 0.0292(3) Uani 1 1 d . . . . .
C17A C 0.74918(13) 0.1174(2) 0.52596(7) 0.0348(4) Uani 1 1 d . . . . .
H17A H 0.744752 0.021163 0.527738 0.042 Uiso 1 1 calc R U . . .
H17B H 0.813808 0.141750 0.533313 0.042 Uiso 1 1 calc R U . . .
C18A C 0.71115(15) 0.1627(2) 0.47688(7) 0.0426(5) Uani 1 1 d . . . . .
H18A H 0.742596 0.116744 0.454062 0.051 Uiso 1 1 calc R U . . .
H18B H 0.722026 0.257542 0.474095 0.051 Uiso 1 1 calc R U . . .
C19A C 0.61008(15) 0.1354(2) 0.46574(7) 0.0429(5) Uani 1 1 d . . . . .
H19A H 0.585853 0.169408 0.434293 0.052 Uiso 1 1 calc R U . . .
H19B H 0.599238 0.040072 0.465845 0.052 Uiso 1 1 calc R U . . .
C20A C 0.56225(15) 0.2011(2) 0.50207(8) 0.0441(5) Uani 1 1 d . . . . .
H20A H 0.568894 0.297046 0.500057 0.053 Uiso 1 1 calc R U . . .
H20B H 0.496984 0.180050 0.495731 0.053 Uiso 1 1 calc R U . . .
C21A C 0.60188(13) 0.1551(2) 0.55075(7) 0.0413(5) Uani 1 1 d . . . . .
H21A H 0.572915 0.202921 0.574102 0.050 Uiso 1 1 calc R U . . .
H21B H 0.589169 0.060859 0.553797 0.050 Uiso 1 1 calc R U . . .
O1B O 0.77974(11) 0.64634(17) 0.61224(8) 0.0580(5) Uani 1 1 d . . . . .
O2B O 0.38153(9) 0.49651(14) 0.58223(5) 0.0381(3) Uani 1 1 d . . . . .
O3B O 0.49276(9) 0.06066(13) 0.75168(5) 0.0327(3) Uani 1 1 d . . . . .
N1B N 0.63135(11) 0.67615(16) 0.61817(6) 0.0348(4) Uani 1 1 d . . . . .
N2B N 0.41816(10) 0.30759(15) 0.62200(5) 0.0288(3) Uani 1 1 d . . . . .
N3B N 0.61504(11) 0.18939(15) 0.75200(6) 0.0327(3) Uani 1 1 d . . . . .
C1B C 0.6740(2) 0.5384(2) 0.55534(10) 0.0569(7) Uani 1 1 d . . . . .
H1BA H 0.636006 0.588113 0.530862 0.085 Uiso 1 1 calc R U . . .
H1BB H 0.640621 0.461958 0.563724 0.085 Uiso 1 1 calc R U . . .
H1BC H 0.728900 0.509563 0.543855 0.085 Uiso 1 1 calc R U . . .
C2B C 0.69967(15) 0.6240(2) 0.59796(9) 0.0436(5) Uani 1 1 d . . . . .
C3B C 0.65330(13) 0.7673(2) 0.65880(8) 0.0379(4) Uani 1 1 d . . . . .
C4B C 0.70229(16) 0.6941(3) 0.70157(9) 0.0494(5) Uani 1 1 d . . . . .
H4BA H 0.662889 0.625209 0.710463 0.074 Uiso 1 1 calc R U . . .
H4BB H 0.717445 0.755279 0.727610 0.074 Uiso 1 1 calc R U . . .
H4BC H 0.757846 0.654895 0.693983 0.074 Uiso 1 1 calc R U . . .
C5B C 0.56653(15) 0.8260(2) 0.67171(8) 0.0420(5) Uani 1 1 d . . . . .
H5BA H 0.535131 0.875926 0.645170 0.063 Uiso 1 1 calc R U . . .
H5BB H 0.581767 0.884022 0.698684 0.063 Uiso 1 1 calc R U . . .
H5BC H 0.527182 0.755679 0.679533 0.063 Uiso 1 1 calc R U . . .
C6B C 0.71046(17) 0.8823(2) 0.64583(10) 0.0507(6) Uani 1 1 d . . . . .
H6BA H 0.770373 0.850649 0.641660 0.076 Uiso 1 1 calc R U . . .
H6BB H 0.716824 0.947541 0.670870 0.076 Uiso 1 1 calc R U . . .
H6BC H 0.680617 0.922119 0.616697 0.076 Uiso 1 1 calc R U . . .
C7B C 0.54019(13) 0.62214(18) 0.60509(7) 0.0327(4) Uani 1 1 d . . . . .
H7BA H 0.529171 0.605554 0.571038 0.039 Uiso 1 1 calc R U . . .
H7BB H 0.495517 0.687702 0.611928 0.039 Uiso 1 1 calc R U . . .
C8B C 0.52533(12) 0.49477(17) 0.63079(6) 0.0294(4) Uani 1 1 d . . . . .
H8BA H 0.575307 0.433250 0.628290 0.035 Uiso 1 1 calc R U . . .
H8BB H 0.525344 0.513336 0.664286 0.035 Uiso 1 1 calc R U . . .
C9B C 0.43584(12) 0.43293(18) 0.60983(6) 0.0290(4) Uani 1 1 d . . . . .
C10B C 0.32751(12) 0.24781(18) 0.60436(6) 0.0301(4) Uani 1 1 d . . . . .
C11B C 0.31129(14) 0.2451(2) 0.55071(7) 0.0391(4) Uani 1 1 d . . . . .
H11D H 0.256384 0.195029 0.539573 0.059 Uiso 1 1 calc R U . . .
H11E H 0.363008 0.204019 0.539619 0.059 Uiso 1 1 calc R U . . .
H11F H 0.304114 0.334627 0.538729 0.059 Uiso 1 1 calc R U . . .
C12B C 0.32259(14) 0.1063(2) 0.62086(7) 0.0372(4) Uani 1 1 d . . . . .
H12D H 0.262315 0.070957 0.609618 0.056 Uiso 1 1 calc R U . . .
H12E H 0.334221 0.103654 0.655060 0.056 Uiso 1 1 calc R U . . .
H12F H 0.368083 0.053872 0.608458 0.056 Uiso 1 1 calc R U . . .
C13B C 0.25364(13) 0.3249(2) 0.62281(7) 0.0380(4) Uani 1 1 d . . . . .
H13D H 0.256445 0.416578 0.613431 0.057 Uiso 1 1 calc R U . . .
H13E H 0.262518 0.319124 0.656954 0.057 Uiso 1 1 calc R U . . .
H13F H 0.194439 0.288604 0.609893 0.057 Uiso 1 1 calc R U . . .
C14B C 0.48334(12) 0.23567(18) 0.65603(6) 0.0289(3) Uani 1 1 d . . . . .
H14C H 0.545252 0.264803 0.653245 0.035 Uiso 1 1 calc R U . . .
H14D H 0.478979 0.141383 0.648455 0.035 Uiso 1 1 calc R U . . .
C15B C 0.46754(12) 0.25550(18) 0.70675(6) 0.0300(4) Uani 1 1 d . . . . .
H15C H 0.482554 0.346489 0.716605 0.036 Uiso 1 1 calc R U . . .
H15D H 0.403130 0.239947 0.708898 0.036 Uiso 1 1 calc R U . . .
C16B C 0.52690(13) 0.16059(18) 0.73895(6) 0.0305(4) Uani 1 1 d . . . . .
C17B C 0.67206(15) 0.1048(2) 0.78473(10) 0.0526(6) Uani 1 1 d . . . . .
H17C H 0.724095 0.074109 0.770459 0.063 Uiso 1 1 calc R U . . .
H17D H 0.637035 0.027345 0.791802 0.063 Uiso 1 1 calc R U . . .
C18B C 0.70580(16) 0.1776(3) 0.82928(9) 0.0570(7) Uani 1 1 d . . . . .
H18C H 0.746634 0.120407 0.850608 0.068 Uiso 1 1 calc R U . . .
H18D H 0.653987 0.201240 0.844955 0.068 Uiso 1 1 calc R U . . .
C19B C 0.75635(15) 0.3013(2) 0.81924(8) 0.0429(5) Uani 1 1 d . . . . .
H19C H 0.773445 0.351582 0.848445 0.051 Uiso 1 1 calc R U . . .
H19D H 0.812352 0.277475 0.807132 0.051 Uiso 1 1 calc R U . . .
C20B C 0.69639(16) 0.3846(2) 0.78338(8) 0.0432(5) Uani 1 1 d . . . . .
H20C H 0.644953 0.418554 0.797420 0.052 Uiso 1 1 calc R U . . .
H20D H 0.731524 0.460261 0.774835 0.052 Uiso 1 1 calc R U . . .
C21B C 0.66052(14) 0.3077(2) 0.73972(7) 0.0357(4) Uani 1 1 d . . . . .
H21C H 0.617495 0.362285 0.718531 0.043 Uiso 1 1 calc R U . . .
H21D H 0.711101 0.283891 0.723161 0.043 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2A N1A C7A 119.70(14) . . ?
C2A N1A C3A 119.61(13) . . ?
C7A N1A C3A 120.68(13) . . ?
C9A N2A C14A 120.72(14) . . ?
C9A N2A C10A 119.37(15) . . ?
C14A N2A C10A 119.90(14) . . ?
C16A N3A C17A 125.13(15) . . ?
C16A N3A C21A 120.04(15) . . ?
C17A N3A C21A 114.42(15) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A N1A 123.10(16) . . ?
O1A C2A C1A 118.38(15) . . ?
N1A C2A C1A 118.52(15) . . ?
N1A C3A C4A 109.37(13) . . ?
N1A C3A C6A 111.24(13) . . ?
C4A C3A C6A 107.62(14) . . ?
N1A C3A C5A 109.66(13) . . ?
C4A C3A C5A 111.67(14) . . ?
C6A C3A C5A 107.27(14) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N1A C7A C8A 114.29(13) . . ?
N1A C7A H7AA 108.7 . . ?
C8A C7A H7AA 108.7 . . ?
N1A C7A H7AB 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
C7A C8A C9A 109.35(13) . . ?
C7A C8A H8AA 109.8 . . ?
C9A C8A H8AA 109.8 . . ?
C7A C8A H8AB 109.8 . . ?
C9A C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.3 . . ?
O2A C9A N2A 122.72(15) . . ?
O2A C9A C8A 118.98(15) . . ?
N2A C9A C8A 118.25(14) . . ?
N2A C10A C13A 111.11(16) . . ?
N2A C10A C12A 111.00(15) . . ?
C13A C10A C12A 107.67(18) . . ?
N2A C10A C11A 108.92(14) . . ?
C13A C10A C11A 108.17(16) . . ?
C12A C10A C11A 109.93(17) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N2A C14A C15A 114.48(14) . . ?
N2A C14A H14A 108.6 . . ?
C15A C14A H14A 108.6 . . ?
N2A C14A H14B 108.6 . . ?
C15A C14A H14B 108.6 . . ?
H14A C14A H14B 107.6 . . ?
C16A C15A C14A 109.87(14) . . ?
C16A C15A H15A 109.7 . . ?
C14A C15A H15A 109.7 . . ?
C16A C15A H15B 109.7 . . ?
C14A C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
O3A C16A N3A 121.20(17) . . ?
O3A C16A C15A 120.23(16) . . ?
N3A C16A C15A 118.57(15) . . ?
N3A C17A C18A 110.58(16) . . ?
N3A C17A H17A 109.5 . . ?
C18A C17A H17A 109.5 . . ?
N3A C17A H17B 109.5 . . ?
C18A C17A H17B 109.5 . . ?
H17A C17A H17B 108.1 . . ?
C17A C18A C19A 110.83(17) . . ?
C17A C18A H18A 109.5 . . ?
C19A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C19A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
C20A C19A C18A 109.49(18) . . ?
C20A C19A H19A 109.8 . . ?
C18A C19A H19A 109.8 . . ?
C20A C19A H19B 109.8 . . ?
C18A C19A H19B 109.8 . . ?
H19A C19A H19B 108.2 . . ?
C21A C20A C19A 110.42(17) . . ?
C21A C20A H20A 109.6 . . ?
C19A C20A H20A 109.6 . . ?
C21A C20A H20B 109.6 . . ?
C19A C20A H20B 109.6 . . ?
H20A C20A H20B 108.1 . . ?
N3A C21A C20A 110.89(18) . . ?
N3A C21A H21A 109.5 . . ?
C20A C21A H21A 109.5 . . ?
N3A C21A H21B 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 108.0 . . ?
C2B N1B C7B 118.18(19) . . ?
C2B N1B C3B 119.63(18) . . ?
C7B N1B C3B 121.19(15) . . ?
C9B N2B C14B 120.50(15) . . ?
C9B N2B C10B 119.70(14) . . ?
C14B N2B C10B 119.50(14) . . ?
C16B N3B C17B 120.01(16) . . ?
C16B N3B C21B 125.94(16) . . ?
C17B N3B C21B 113.80(16) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B N1B 122.8(2) . . ?
O1B C2B C1B 119.4(2) . . ?
N1B C2B C1B 117.8(2) . . ?
N1B C3B C5B 110.33(17) . . ?
N1B C3B C4B 110.41(17) . . ?
C5B C3B C4B 108.08(19) . . ?
N1B C3B C6B 110.27(18) . . ?
C5B C3B C6B 106.65(18) . . ?
C4B C3B C6B 111.01(19) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N1B C7B C8B 113.28(15) . . ?
N1B C7B H7BA 108.9 . . ?
C8B C7B H7BA 108.9 . . ?
N1B C7B H7BB 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
H7BA C7B H7BB 107.7 . . ?
C9B C8B C7B 110.26(14) . . ?
C9B C8B H8BA 109.6 . . ?
C7B C8B H8BA 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
C7B C8B H8BB 109.6 . . ?
H8BA C8B H8BB 108.1 . . ?
O2B C9B N2B 121.87(17) . . ?
O2B C9B C8B 119.31(16) . . ?
N2B C9B C8B 118.83(15) . . ?
N2B C10B C13B 109.69(15) . . ?
N2B C10B C12B 111.37(14) . . ?
C13B C10B C12B 107.87(16) . . ?
N2B C10B C11B 109.97(15) . . ?
C13B C10B C11B 110.93(16) . . ?
C12B C10B C11B 106.97(16) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N2B C14B C15B 112.87(14) . . ?
N2B C14B H14C 109.0 . . ?
C15B C14B H14C 109.0 . . ?
N2B C14B H14D 109.0 . . ?
C15B C14B H14D 109.0 . . ?
H14C C14B H14D 107.8 . . ?
C16B C15B C14B 109.67(14) . . ?
C16B C15B H15C 109.7 . . ?
C14B C15B H15C 109.7 . . ?
C16B C15B H15D 109.7 . . ?
C14B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?
O3B C16B N3B 122.33(17) . . ?
O3B C16B C15B 118.90(16) . . ?
N3B C16B C15B 118.77(16) . . ?
N3B C17B C18B 110.3(2) . . ?
N3B C17B H17C 109.6 . . ?
C18B C17B H17C 109.6 . . ?
N3B C17B H17D 109.6 . . ?
C18B C17B H17D 109.6 . . ?
H17C C17B H17D 108.1 . . ?
C17B C18B C19B 110.85(19) . . ?
C17B C18B H18C 109.5 . . ?
C19B C18B H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C19B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C20B C19B C18B 109.75(17) . . ?
C20B C19B H19C 109.7 . . ?
C18B C19B H19C 109.7 . . ?
C20B C19B H19D 109.7 . . ?
C18B C19B H19D 109.7 . . ?
H19C C19B H19D 108.2 . . ?
C21B C20B C19B 111.86(18) . . ?
C21B C20B H20C 109.2 . . ?
C19B C20B H20C 109.2 . . ?
C21B C20B H20D 109.2 . . ?
C19B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
N3B C21B C20B 110.15(16) . . ?
N3B C21B H21C 109.6 . . ?
C20B C21B H21C 109.6 . . ?
N3B C21B H21D 109.6 . . ?
C20B C21B H21D 109.6 . . ?
H21C C21B H21D 108.1 . . ?
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
O1A C2A 1.237(2) . ?
O2A C9A 1.226(2) . ?
O3A C16A 1.231(2) . ?
N1A C2A 1.361(2) . ?
N1A C7A 1.4715(19) . ?
N1A C3A 1.505(2) . ?
N2A C9A 1.364(2) . ?
N2A C14A 1.466(2) . ?
N2A C10A 1.511(2) . ?
N3A C16A 1.356(2) . ?
N3A C17A 1.459(2) . ?
N3A C21A 1.464(2) . ?
C1A C2A 1.517(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3A C4A 1.532(2) . ?
C3A C6A 1.533(2) . ?
C3A C5A 1.534(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.531(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.533(2) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C10A C13A 1.530(3) . ?
C10A C12A 1.530(3) . ?
C10A C11A 1.533(3) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.537(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.521(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C17A C18A 1.520(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.524(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.522(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.518(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
O1B C2B 1.227(3) . ?
O2B C9B 1.233(2) . ?
O3B C16B 1.227(2) . ?
N1B C2B 1.366(3) . ?
N1B C7B 1.467(3) . ?
N1B C3B 1.498(3) . ?
N2B C9B 1.368(2) . ?
N2B C14B 1.472(2) . ?
N2B C10B 1.504(2) . ?
N3B C16B 1.348(2) . ?
N3B C17B 1.458(2) . ?
N3B C21B 1.462(2) . ?
C1B C2B 1.515(4) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C3B C5B 1.532(3) . ?
C3B C4B 1.534(3) . ?
C3B C6B 1.538(3) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B C8B 1.536(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.520(3) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C10B C13B 1.524(3) . ?
C10B C12B 1.531(3) . ?
C10B C11B 1.537(2) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.540(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.531(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C17B C18B 1.508(4) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.527(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.524(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.515(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4A H4AA O1A 0.98 2.30 2.942(2) 121.8 . yes
C5A H5AA O1A 0.98 2.31 2.937(2) 120.7 . yes
C6A H6AC O1B 0.98 2.60 3.453(3) 145.1 . yes
C8A H8AB O1B 0.99 2.48 3.451(2) 165.1 . yes
C11A H11C O2A 0.98 2.35 2.956(2) 119.3 . yes
C12A H12A O2A 0.98 2.28 2.906(3) 121.0 . yes
C14A H14A O1B 0.99 2.53 3.504(2) 168.6 . yes
C15A H15A O1A 0.99 2.56 3.474(2) 154.0 3_766 yes
C17A H17B O1A 0.99 2.57 3.440(2) 146.2 3_766 yes
C4B H4BC O1B 0.98 2.45 3.041(3) 118.8 . yes
C6B H6BA O1B 0.98 2.27 2.861(3) 117.6 . yes
C8B H8BA O3A 0.99 2.38 3.365(2) 174.4 . yes
C8B H8BB O3B 0.99 2.54 3.527(2) 173.9 2_656 yes
C11B H11F O2B 0.98 2.29 2.875(3) 117.7 . yes
C13B H13D O2B 0.98 2.35 2.977(2) 120.8 . yes
C14B H14C O3A 0.99 2.41 3.362(2) 160.9 . yes
C15B H15C O3B 0.99 2.38 3.368(2) 172.5 2_656 yes
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
C7A N1A C2A O1A -178.18(15) . . . . ?
C3A N1A C2A O1A 0.3(2) . . . . ?
C7A N1A C2A C1A 1.1(2) . . . . ?
C3A N1A C2A C1A 179.63(15) . . . . ?
C2A N1A C3A C4A 61.54(19) . . . . ?
C7A N1A C3A C4A -119.98(15) . . . . ?
C2A N1A C3A C6A -179.71(15) . . . . ?
C7A N1A C3A C6A -1.2(2) . . . . ?
C2A N1A C3A C5A -61.22(19) . . . . ?
C7A N1A C3A C5A 117.26(16) . . . . ?
C2A N1A C7A C8A -93.97(18) . . . . ?
C3A N1A C7A C8A 87.55(18) . . . . ?
N1A C7A C8A C9A 176.79(13) . . . . ?
C14A N2A C9A O2A 171.60(16) . . . . ?
C10A N2A C9A O2A -7.1(2) . . . . ?
C14A N2A C9A C8A -11.0(2) . . . . ?
C10A N2A C9A C8A 170.26(14) . . . . ?
C7A C8A C9A O2A -7.0(2) . . . . ?
C7A C8A C9A N2A 175.53(14) . . . . ?
C9A N2A C10A C13A -178.88(17) . . . . ?
C14A N2A C10A C13A 2.4(2) . . . . ?
C9A N2A C10A C12A 61.3(2) . . . . ?
C14A N2A C10A C12A -117.42(19) . . . . ?
C9A N2A C10A C11A -59.8(2) . . . . ?
C14A N2A C10A C11A 121.41(17) . . . . ?
C9A N2A C14A C15A 93.39(18) . . . . ?
C10A N2A C14A C15A -87.87(18) . . . . ?
N2A C14A C15A C16A 164.42(14) . . . . ?
C17A N3A C16A O3A -174.69(18) . . . . ?
C21A N3A C16A O3A -2.4(3) . . . . ?
C17A N3A C16A C15A 5.5(3) . . . . ?
C21A N3A C16A C15A 177.72(17) . . . . ?
C14A C15A C16A O3A -10.4(2) . . . . ?
C14A C15A C16A N3A 169.42(15) . . . . ?
C16A N3A C17A C18A -132.19(19) . . . . ?
C21A N3A C17A C18A 55.2(2) . . . . ?
N3A C17A C18A C19A -55.1(2) . . . . ?
C17A C18A C19A C20A 56.6(2) . . . . ?
C18A C19A C20A C21A -56.6(3) . . . . ?
C16A N3A C21A C20A 131.42(19) . . . . ?
C17A N3A C21A C20A -55.5(2) . . . . ?
C19A C20A C21A N3A 55.4(3) . . . . ?
C7B N1B C2B O1B -167.14(18) . . . . ?
C3B N1B C2B O1B 1.6(3) . . . . ?
C7B N1B C2B C1B 14.6(3) . . . . ?
C3B N1B C2B C1B -176.68(17) . . . . ?
C2B N1B C3B C5B 173.09(17) . . . . ?
C7B N1B C3B C5B -18.5(2) . . . . ?
C2B N1B C3B C4B -67.5(2) . . . . ?
C7B N1B C3B C4B 100.9(2) . . . . ?
C2B N1B C3B C6B 55.5(2) . . . . ?
C7B N1B C3B C6B -136.09(18) . . . . ?
C2B N1B C7B C8B 80.5(2) . . . . ?
C3B N1B C7B C8B -88.1(2) . . . . ?
N1B C7B C8B C9B -170.57(15) . . . . ?
C14B N2B C9B O2B -178.32(16) . . . . ?
C10B N2B C9B O2B -4.7(3) . . . . ?
C14B N2B C9B C8B 2.1(2) . . . . ?
C10B N2B C9B C8B 175.72(15) . . . . ?
C7B C8B C9B O2B -11.6(2) . . . . ?
C7B C8B C9B N2B 167.98(15) . . . . ?
C9B N2B C10B C13B -62.2(2) . . . . ?
C14B N2B C10B C13B 111.47(17) . . . . ?
C9B N2B C10B C12B 178.45(16) . . . . ?
C14B N2B C10B C12B -7.9(2) . . . . ?
C9B N2B C10B C11B 60.0(2) . . . . ?
C14B N2B C10B C11B -126.27(17) . . . . ?
C9B N2B C14B C15B 89.3(2) . . . . ?
C10B N2B C14B C15B -84.29(19) . . . . ?
N2B C14B C15B C16B 170.49(15) . . . . ?
C17B N3B C16B O3B -4.0(3) . . . . ?
C21B N3B C16B O3B -177.94(18) . . . . ?
C17B N3B C16B C15B 176.5(2) . . . . ?
C21B N3B C16B C15B 2.6(3) . . . . ?
C14B C15B C16B O3B -100.44(19) . . . . ?
C14B C15B C16B N3B 79.1(2) . . . . ?
C16B N3B C17B C18B -116.0(2) . . . . ?
C21B N3B C17B C18B 58.6(3) . . . . ?
N3B C17B C18B C19B -56.6(3) . . . . ?
C17B C18B C19B C20B 54.6(3) . . . . ?
C18B C19B C20B C21B -53.6(3) . . . . ?
C16B N3B C21B C20B 117.3(2) . . . . ?
C17B N3B C21B C20B -57.0(3) . . . . ?
C19B C20B C21B N3B 54.1(3) . . . . ?
