# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dimer_2p
_database_code_depnum_ccdc_archive 'CCDC 2191892'
loop_
_audit_author_name
_audit_author_address
'Claude DIDIERJEAN'
;University of Lorraine
France
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
# data_ct_ga69

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H39 N3 O3'
_chemical_formula_weight         381.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   14.9863(4)
_cell_length_b                   10.2397(2)
_cell_length_c                   29.0026(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.099(2)
_cell_angle_gamma                90
_cell_volume                     4394.60(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65324
_cell_measurement_theta_min      2.986
_cell_measurement_theta_max      76.845

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova from Rigaku Corporation'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65324
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         76.845
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9220
_reflns_number_gt                7518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'ShelXle, 2011'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+1.3313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9220
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.085

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_131
_database_code_depnum_ccdc_archive 'CCDC 2191995'
loop_
_audit_author_name
_audit_author_address
'Laurent Jouffret'
;Institut de Chimie de Clermont Ferrand, CNRS, Universite Clermont Auvergne, France
France
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_sum            'C37 H71 N5 O6'
_chemical_formula_weight         681.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0907(15)
_cell_length_b                   13.7298(18)
_cell_length_c                   14.719(2)
_cell_angle_alpha                93.871(7)
_cell_angle_beta                 105.927(6)
_cell_angle_gamma                106.101(6)
_cell_volume                     2045.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9632
_cell_measurement_theta_min      2.2961
_cell_measurement_theta_max      25.5719
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       shard
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99
_exptl_special_details           
;
;
_diffrn_ambient_temperature      173.(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   molybdene
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            138987
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9385
_reflns_number_gt                6691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+1.0563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9385
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O11 O 0.32214(13) 0.17000(10) 0.71349(10) 0.0393(3) Uani 1 1 d . . . . .
O21 O 0.55221(11) 0.59955(10) 0.63978(9) 0.0340(3) Uani 1 1 d . . . . .
O31 O -0.01338(12) 0.52599(11) 0.36564(9) 0.0380(3) Uani 1 1 d . . . . .
O41 O 0.29360(13) 0.44508(9) 0.08290(10) 0.0360(3) Uani 1 1 d . . . . .
O51 O 0.01989(16) -0.01617(11) 0.15102(12) 0.0528(4) Uani 1 1 d . . . . .
N01 N 0.61203(15) 0.21467(12) 0.74569(11) 0.0306(3) Uani 1 1 d . . . . .
H1 H 0.541(2) 0.1652(17) 0.7123(16) 0.042(6) Uiso 1 1 d . . . . .
N11 N 0.27234(13) 0.29703(10) 0.63425(10) 0.0268(3) Uani 1 1 d . . . . .
N21 N 0.36298(13) 0.62737(10) 0.55682(9) 0.0240(3) Uani 1 1 d . . . . .
N31 N 0.04329(12) 0.48430(10) 0.23505(9) 0.0230(3) Uani 1 1 d . . . . .
N41 N 0.27455(13) 0.27981(11) 0.10661(10) 0.0252(3) Uani 1 1 d . . . . .
O52 O -0.09394(15) 0.09105(10) 0.16497(12) 0.0482(4) Uani 1 1 d . . . . .
C32 C 0.07216(15) 0.52350(12) 0.32806(11) 0.0230(3) Uani 1 1 d . . . . .
C33 C -0.09867(15) 0.43793(13) 0.17478(12) 0.0263(4) Uani 1 1 d . . . . .
C24 C 0.22596(15) 0.58220(13) 0.49394(11) 0.0244(3) Uani 1 1 d . . . . .
H00A H 0.173976 0.627783 0.503974 0.029 Uiso 1 1 calc R U . . .
H00B H 0.186773 0.515227 0.512022 0.029 Uiso 1 1 calc R U . . .
C42 C 0.25520(16) 0.37259(13) 0.12256(12) 0.0255(3) Uani 1 1 d . . . . .
C31 C 0.21627(15) 0.56649(13) 0.38835(11) 0.0242(3) Uani 1 1 d . . . . .
H00C H 0.257215 0.632757 0.369859 0.029 Uiso 1 1 calc R U . . .
H00D H 0.264357 0.518314 0.376932 0.029 Uiso 1 1 calc R U . . .
C12 C 0.35304(17) 0.26008(13) 0.70068(13) 0.0282(4) Uani 1 1 d . . . . .
C34 C 0.14877(15) 0.48538(12) 0.19268(11) 0.0235(3) Uani 1 1 d . . . . .
H00E H 0.228494 0.542721 0.228270 0.028 Uiso 1 1 calc R U . . .
H00F H 0.120993 0.497604 0.125673 0.028 Uiso 1 1 calc R U . . .
C22 C 0.43617(15) 0.56572(13) 0.58889(11) 0.0235(3) Uani 1 1 d . . . . .
C21 C 0.37380(16) 0.44974(12) 0.56451(12) 0.0252(3) Uani 1 1 d . . . . .
H00G H 0.442985 0.416956 0.565049 0.030 Uiso 1 1 calc R U . . .
H00H H 0.309875 0.431945 0.499408 0.030 Uiso 1 1 calc R U . . .
C41 C 0.18264(16) 0.38538(13) 0.19440(12) 0.0247(3) Uani 1 1 d . . . . .
H00I H 0.100551 0.327065 0.179363 0.030 Uiso 1 1 calc R U . . .
H00J H 0.238479 0.384395 0.259388 0.030 Uiso 1 1 calc R U . . .
C23 C 0.42344(17) 0.74264(13) 0.58198(12) 0.0271(4) Uani 1 1 d . . . . .
C14 C 0.30313(16) 0.40865(12) 0.63661(12) 0.0248(3) Uani 1 1 d . . . . .
H00K H 0.359288 0.443297 0.701762 0.030 Uiso 1 1 calc R U . . .
H00L H 0.220069 0.426512 0.623470 0.030 Uiso 1 1 calc R U . . .
C11 C 0.48711(16) 0.33371(13) 0.76049(13) 0.0290(4) Uani 1 1 d . . . . .
H00M H 0.529015 0.374463 0.718119 0.035 Uiso 1 1 calc R U . . .
H00N H 0.474245 0.381864 0.807455 0.035 Uiso 1 1 calc R U . . .
C43 C 0.34227(17) 0.26207(14) 0.03414(12) 0.0290(4) Uani 1 1 d . . . . .
C03 C 0.71068(18) 0.16330(14) 0.78697(14) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.13839(17) 0.22685(14) 0.57382(14) 0.0336(4) Uani 1 1 d . . . . .
C52 C -0.00421(18) 0.06220(14) 0.13624(14) 0.0334(4) Uani 1 1 d . . . . .
C44 C 0.20664(17) 0.19309(13) 0.14600(12) 0.0282(4) Uani 1 1 d . . . . .
H00O H 0.206863 0.218241 0.210705 0.034 Uiso 1 1 calc R U . . .
H00P H 0.256098 0.142663 0.152586 0.034 Uiso 1 1 calc R U . . .
C04 C 0.57779(18) 0.27732(14) 0.81312(13) 0.0303(4) Uani 1 1 d . . . . .
H00Q H 0.659172 0.327601 0.856754 0.036 Uiso 1 1 calc R U . . .
H00R H 0.533710 0.232774 0.852209 0.036 Uiso 1 1 calc R U . . .
C27 C 0.46859(19) 0.77297(14) 0.69028(13) 0.0346(4) Uani 1 1 d . . . . .
H00S H 0.505985 0.847773 0.706685 0.052 Uiso 1 1 calc R U . . .
H00T H 0.535698 0.741056 0.719341 0.052 Uiso 1 1 calc R U . . .
H00U H 0.393115 0.749584 0.714468 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3654(2) 0.15752(16) 0.03524(15) 0.0401(5) Uani 1 1 d . . . . .
H00V H 0.411316 0.148005 -0.011254 0.060 Uiso 1 1 calc R U . . .
H00W H 0.280504 0.103320 0.018374 0.060 Uiso 1 1 calc R U . . .
H00X H 0.419306 0.154137 0.099298 0.060 Uiso 1 1 calc R U . . .
C46 C 0.47696(19) 0.34416(16) 0.05966(16) 0.0412(5) Uani 1 1 d . . . . .
H00Y H 0.527603 0.326125 0.019752 0.062 Uiso 1 1 calc R U . . .
H00Z H 0.524841 0.348124 0.127208 0.062 Uiso 1 1 calc R U . . .
H010 H 0.464659 0.410788 0.048354 0.062 Uiso 1 1 calc R U . . .
C51 C 0.06339(18) 0.13884(14) 0.08389(13) 0.0329(4) Uani 1 1 d . . . . .
H011 H 0.016019 0.190072 0.069402 0.040 Uiso 1 1 calc R U . . .
H012 H 0.062443 0.103536 0.022672 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2566(2) 0.26459(16) -0.06587(13) 0.0365(4) Uani 1 1 d . . . . .
H013 H 0.300691 0.252289 -0.112782 0.055 Uiso 1 1 calc R U . . .
H014 H 0.242657 0.331924 -0.068404 0.055 Uiso 1 1 calc R U . . .
H015 H 0.171289 0.211173 -0.080657 0.055 Uiso 1 1 calc R U . . .
C06 C 0.84704(19) 0.24241(16) 0.82052(17) 0.0443(5) Uani 1 1 d . . . . .
H01A H 0.913423 0.208296 0.845118 0.067 Uiso 1 1 calc R U . . .
H01B H 0.850698 0.294097 0.871333 0.067 Uiso 1 1 calc R U . . .
H01C H 0.864778 0.275761 0.766702 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1503(2) 0.12915(16) 0.52594(17) 0.0479(5) Uani 1 1 d . . . . .
H01D H 0.064253 0.088555 0.481705 0.072 Uiso 1 1 calc R U . . .
H01E H 0.180026 0.088749 0.574892 0.072 Uiso 1 1 calc R U . . .
H01F H 0.214296 0.147479 0.490523 0.072 Uiso 1 1 calc R U . . .
C35 C -0.16593(19) 0.52059(16) 0.16843(16) 0.0440(5) Uani 1 1 d . . . . .
H01G H -0.255289 0.493165 0.123557 0.066 Uiso 1 1 calc R U . . .
H01H H -0.115476 0.579267 0.145880 0.066 Uiso 1 1 calc R U . . .
H01I H -0.170510 0.542766 0.231763 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5372(2) 0.77773(15) 0.54079(17) 0.0478(5) Uani 1 1 d . . . . .
H01J H 0.575882 0.852461 0.557037 0.072 Uiso 1 1 calc R U . . .
H01K H 0.504648 0.758259 0.471093 0.072 Uiso 1 1 calc R U . . .
H01L H 0.604390 0.745073 0.567701 0.072 Uiso 1 1 calc R U . . .
C07 C 0.6851(2) 0.10882(19) 0.87016(18) 0.0534(6) Uani 1 1 d . . . . .
H01M H 0.750334 0.072885 0.891583 0.080 Uiso 1 1 calc R U . . .
H01N H 0.596399 0.059184 0.849126 0.080 Uiso 1 1 calc R U . . .
H01O H 0.692123 0.159474 0.923105 0.080 Uiso 1 1 calc R U . . .
C05 C 0.7036(2) 0.08407(17) 0.70632(17) 0.0509(6) Uani 1 1 d . . . . .
H01P H 0.769445 0.049102 0.729716 0.076 Uiso 1 1 calc R U . . .
H01Q H 0.721476 0.118517 0.653072 0.076 Uiso 1 1 calc R U . . .
H01R H 0.615478 0.033668 0.684355 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3224(2) 0.79687(16) 0.54132(17) 0.0514(6) Uani 1 1 d . . . . .
H01S H 0.364622 0.871316 0.556854 0.077 Uiso 1 1 calc R U . . .
H01T H 0.250127 0.777320 0.569240 0.077 Uiso 1 1 calc R U . . .
H01U H 0.287588 0.776849 0.471710 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0491(2) 0.20208(18) 0.63718(18) 0.0507(6) Uani 1 1 d . . . . .
H01V H -0.037086 0.154879 0.599215 0.076 Uiso 1 1 calc R U . . .
H01W H 0.037968 0.265530 0.663089 0.076 Uiso 1 1 calc R U . . .
H01X H 0.089111 0.169918 0.689923 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0764(2) 0.27962(18) 0.49383(17) 0.0528(6) Uani 1 1 d . . . . .
H01Y H -0.009584 0.232964 0.454760 0.079 Uiso 1 1 calc R U . . .
H01Z H 0.134109 0.297795 0.453696 0.079 Uiso 1 1 calc R U . . .
H016 H 0.064750 0.341965 0.521707 0.079 Uiso 1 1 calc R U . . .
C53 C -0.1624(3) 0.02339(17) 0.2192(2) 0.0548(6) Uani 1 1 d . . . . .
H017 H -0.100933 0.024234 0.282561 0.066 Uiso 1 1 calc R U . . .
H018 H -0.198073 -0.047876 0.184629 0.066 Uiso 1 1 calc R U . . .
C37 C -0.1645(2) 0.34827(18) 0.21692(19) 0.0580(7) Uani 1 1 d . . . . .
H019 H -0.255506 0.315982 0.175971 0.087 Uiso 1 1 calc R U . . .
H020 H -0.164524 0.372696 0.281031 0.087 Uiso 1 1 calc R U . . .
H021 H -0.116137 0.298020 0.221071 0.087 Uiso 1 1 calc R U . . .
C36 C -0.1104(2) 0.3992(2) 0.07213(16) 0.0613(7) Uani 1 1 d . . . . .
H022 H -0.203540 0.367353 0.035640 0.092 Uiso 1 1 calc R U . . .
H023 H -0.063305 0.348370 0.072239 0.092 Uiso 1 1 calc R U . . .
H024 H -0.071779 0.456865 0.042597 0.092 Uiso 1 1 calc R U . . .
C54 C -0.2698(4) 0.0607(2) 0.2305(4) 0.1203(18) Uani 1 1 d . . . . .
H025 H -0.320102 0.015038 0.264715 0.180 Uiso 1 1 calc R U . . .
H026 H -0.328110 0.061960 0.167404 0.180 Uiso 1 1 calc R U . . .
H027 H -0.233054 0.130220 0.267120 0.180 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O11 C12 1.231(2) . ?
O21 C22 1.235(2) . ?
O31 C32 1.229(2) . ?
O41 C42 1.222(2) . ?
O51 C52 1.198(2) . ?
N01 C04 1.464(2) . ?
N01 C03 1.478(2) . ?
N11 C12 1.361(2) . ?
N11 C14 1.470(2) . ?
N11 C13 1.514(2) . ?
N21 C22 1.350(2) . ?
N21 C24 1.476(2) . ?
N21 C23 1.512(2) . ?
N31 C32 1.353(2) . ?
N31 C34 1.466(2) . ?
N31 C33 1.507(2) . ?
N41 C42 1.365(2) . ?
N41 C44 1.469(2) . ?
N41 C43 1.506(2) . ?
O52 C52 1.324(2) . ?
O52 C53 1.455(2) . ?
C32 C31 1.522(2) . ?
C33 C37 1.512(3) . ?
C33 C35 1.516(3) . ?
C33 C36 1.526(3) . ?
C24 C31 1.524(2) . ?
C42 C41 1.522(2) . ?
C12 C11 1.528(2) . ?
C34 C41 1.521(2) . ?
C22 C21 1.523(2) . ?
C21 C14 1.533(2) . ?
C23 C25 1.521(3) . ?
C23 C27 1.524(2) . ?
C23 C26 1.524(3) . ?
C11 C04 1.515(2) . ?
C43 C47 1.526(3) . ?
C43 C45 1.527(3) . ?
C43 C46 1.531(3) . ?
C03 C06 1.522(3) . ?
C03 C05 1.525(3) . ?
C03 C07 1.528(3) . ?
C13 C17 1.526(3) . ?
C13 C16 1.527(3) . ?
C13 C15 1.528(3) . ?
C52 C51 1.501(2) . ?
C44 C51 1.539(2) . ?
C53 C54 1.466(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
C04 N01 C03 116.85(14) . . ?
C12 N11 C14 119.00(14) . . ?
C12 N11 C13 119.99(14) . . ?
C14 N11 C13 119.63(14) . . ?
C22 N21 C24 119.88(13) . . ?
C22 N21 C23 119.90(13) . . ?
C24 N21 C23 120.17(13) . . ?
C32 N31 C34 120.63(13) . . ?
C32 N31 C33 119.65(13) . . ?
C34 N31 C33 119.71(12) . . ?
C42 N41 C44 119.01(14) . . ?
C42 N41 C43 119.67(14) . . ?
C44 N41 C43 120.23(13) . . ?
C52 O52 C53 116.60(16) . . ?
O31 C32 N31 122.56(14) . . ?
O31 C32 C31 118.78(14) . . ?
N31 C32 C31 118.66(14) . . ?
N31 C33 C37 109.47(14) . . ?
N31 C33 C35 108.91(14) . . ?
C37 C33 C35 112.64(18) . . ?
N31 C33 C36 111.60(14) . . ?
C37 C33 C36 108.26(19) . . ?
C35 C33 C36 105.95(17) . . ?
N21 C24 C31 112.80(13) . . ?
O41 C42 N41 123.52(16) . . ?
O41 C42 C41 118.97(15) . . ?
N41 C42 C41 117.51(14) . . ?
C32 C31 C24 109.70(13) . . ?
O11 C12 N11 122.40(16) . . ?
O11 C12 C11 119.33(15) . . ?
N11 C12 C11 118.27(14) . . ?
N31 C34 C41 112.29(13) . . ?
O21 C22 N21 122.55(15) . . ?
O21 C22 C21 117.91(14) . . ?
N21 C22 C21 119.51(14) . . ?
C22 C21 C14 110.83(13) . . ?
C34 C41 C42 111.47(13) . . ?
N21 C23 C25 109.73(14) . . ?
N21 C23 C27 109.33(14) . . ?
C25 C23 C27 111.52(16) . . ?
N21 C23 C26 111.05(14) . . ?
C25 C23 C26 108.41(17) . . ?
C27 C23 C26 106.77(16) . . ?
N11 C14 C21 113.78(13) . . ?
C04 C11 C12 111.96(14) . . ?
N41 C43 C47 109.84(14) . . ?
N41 C43 C45 110.63(14) . . ?
C47 C43 C45 108.33(15) . . ?
N41 C43 C46 109.25(14) . . ?
C47 C43 C46 111.03(16) . . ?
C45 C43 C46 107.73(15) . . ?
N01 C03 C06 109.03(15) . . ?
N01 C03 C05 106.31(16) . . ?
C06 C03 C05 109.62(17) . . ?
N01 C03 C07 113.51(16) . . ?
C06 C03 C07 109.38(18) . . ?
C05 C03 C07 108.92(18) . . ?
N11 C13 C17 108.77(16) . . ?
N11 C13 C16 110.37(15) . . ?
C17 C13 C16 108.66(17) . . ?
N11 C13 C15 110.88(15) . . ?
C17 C13 C15 111.24(17) . . ?
C16 C13 C15 106.90(18) . . ?
O51 C52 O52 123.40(18) . . ?
O51 C52 C51 124.30(18) . . ?
O52 C52 C51 112.30(16) . . ?
N41 C44 C51 113.26(14) . . ?
N01 C04 C11 110.78(14) . . ?
C52 C51 C44 109.57(15) . . ?
O52 C53 C54 107.5(2) . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.047

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trimer_3p
_database_code_depnum_ccdc_archive 'CCDC 2191893'
loop_
_audit_author_name
_audit_author_address
'Claude DIDIERJEAN'
;University of Lorraine
France
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
#data_ct_ga76

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 N4 O4'
_chemical_formula_weight         508.73

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3196(4)
_cell_length_b                   18.8338(6)
_cell_length_c                   21.4438(8)
_cell_angle_alpha                67.300(3)
_cell_angle_beta                 79.441(3)
_cell_angle_gamma                89.706(2)
_cell_volume                     4500.5(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    141234
_cell_measurement_theta_min      3.659
_cell_measurement_theta_max      67.684

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova from Rigaku Corporation'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141234
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.659
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18174
_reflns_number_gt                11476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle, 2011'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1316P)²+2.2718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18174
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2569
_refine_ls_wR_factor_gt          0.2177
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.2346(3) 0.6019(2) 0.38653(19) 0.0474(8) Uani 1 1 d . . . . .
H1A_1 H 0.178964 0.575089 0.373650 0.057 Uiso 1 1 calc R U . . .
H1B_1 H 0.202502 0.603439 0.431780 0.057 Uiso 1 1 calc R U . . .
C2_1 C 0.3386(3) 0.5578(2) 0.3920(2) 0.0498(9) Uani 1 1 d . . . . .
H2A_1 H 0.321310 0.506490 0.430402 0.060 Uiso 1 1 calc R U . . .
H2B_1 H 0.364256 0.549616 0.348863 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.4294(3) 0.6009(2) 0.4043(2) 0.0600(11) Uani 1 1 d . . . . .
H3A_1 H 0.497691 0.572970 0.403859 0.072 Uiso 1 1 calc R U . . .
H3B_1 H 0.407642 0.603060 0.450248 0.072 Uiso 1 1 calc R U . . .
C4_1 C 0.4527(3) 0.6823(2) 0.3497(2) 0.0505(9) Uani 1 1 d . . . . .
H4A_1 H 0.482052 0.680487 0.304141 0.061 Uiso 1 1 calc R U . . .
H4B_1 H 0.509153 0.710478 0.360583 0.061 Uiso 1 1 calc R U . . .
C5_1 C 0.3467(3) 0.7239(2) 0.34714(18) 0.0422(8) Uani 1 1 d . . . . .
H5A_1 H 0.321061 0.729719 0.391333 0.051 Uiso 1 1 calc R U . . .
H5B_1 H 0.360911 0.776060 0.309813 0.051 Uiso 1 1 calc R U . . .
N6_1 N 0.2609(2) 0.68030(16) 0.33479(15) 0.0420(6) Uani 1 1 d . . . . .
C7_1 C 0.2016(2) 0.70939(19) 0.28413(17) 0.0355(7) Uani 1 1 d . . . . .
O8_1 O 0.1261(2) 0.67077(14) 0.27979(14) 0.0491(6) Uani 1 1 d . . . . .
C9_1 C 0.2358(2) 0.79025(17) 0.23126(16) 0.0328(6) Uani 1 1 d . . . . .
H9A_1 H 0.317470 0.796428 0.216931 0.039 Uiso 1 1 calc R U . . .
H9B_1 H 0.212855 0.827745 0.252321 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.1843(2) 0.80760(17) 0.16826(16) 0.0325(6) Uani 1 1 d . . . . .
H10A_1 H 0.208884 0.770840 0.146636 0.039 Uiso 1 1 calc R U . . .
H10B_1 H 0.102768 0.799901 0.182885 0.039 Uiso 1 1 calc R U . . .
N11_1 N 0.2146(2) 0.88709(14) 0.11693(13) 0.0308(5) Uani 1 1 d . . . . .
C12_1 C 0.1449(2) 0.95173(18) 0.12173(17) 0.0351(7) Uani 1 1 d . . . . .
C13_1 C 0.0429(4) 0.9208(2) 0.1793(2) 0.0684(13) Uani 1 1 d . . . . .
H13A_1 H -0.002298 0.963580 0.180066 0.103 Uiso 1 1 calc R U . . .
H13B_1 H 0.066157 0.896121 0.223679 0.103 Uiso 1 1 calc R U . . .
H13C_1 H -0.000642 0.882995 0.171198 0.103 Uiso 1 1 calc R U . . .
C14_1 C 0.1029(3) 0.9906(2) 0.05476(19) 0.0424(8) Uani 1 1 d . . . . .
H14A_1 H 0.051416 1.028947 0.059312 0.064 Uiso 1 1 calc R U . . .
H14B_1 H 0.064757 0.951708 0.044999 0.064 Uiso 1 1 calc R U . . .
H14C_1 H 0.165668 1.016228 0.016905 0.064 Uiso 1 1 calc R U . . .
C15_1 C 0.2138(3) 1.0088(2) 0.1361(2) 0.0568(11) Uani 1 1 d . . . . .
H15A_1 H 0.169821 1.052041 0.137050 0.085 Uiso 1 1 calc R U . . .
H15B_1 H 0.280253 1.028273 0.099789 0.085 Uiso 1 1 calc R U . . .
H15C_1 H 0.235587 0.982799 0.180814 0.085 Uiso 1 1 calc R U . . .
C16_1 C 0.3072(2) 0.90330(17) 0.06761(16) 0.0288(6) Uani 1 1 d . . . . .
O17_1 O 0.33788(17) 0.96885(12) 0.02424(11) 0.0358(5) Uani 1 1 d . . . . .
C18_1 C 0.3774(2) 0.83671(16) 0.06559(15) 0.0285(6) Uani 1 1 d . . . . .
H18A_1 H 0.334649 0.800521 0.054220 0.034 Uiso 1 1 calc R U . . .
H18B_1 H 0.395341 0.808169 0.111583 0.034 Uiso 1 1 calc R U . . .
C19_1 C 0.4848(2) 0.86685(17) 0.01175(16) 0.0303(6) Uani 1 1 d . . . . .
H19A_1 H 0.466464 0.890058 -0.034701 0.036 Uiso 1 1 calc R U . . .
H19B_1 H 0.522343 0.907933 0.019885 0.036 Uiso 1 1 calc R U . . .
N20_1 N 0.56141(19) 0.80600(14) 0.01352(13) 0.0303(5) Uani 1 1 d . . . . .
C21_1 C 0.5378(2) 0.74895(18) -0.01696(17) 0.0332(7) Uani 1 1 d . . . . .
C22_1 C 0.4576(3) 0.7800(2) -0.06605(18) 0.0427(8) Uani 1 1 d . . . . .
H22A_1 H 0.438998 0.740752 -0.082611 0.064 Uiso 1 1 calc R U . . .
H22B_1 H 0.492241 0.826481 -0.105342 0.064 Uiso 1 1 calc R U . . .
H22C_1 H 0.389933 0.792881 -0.041744 0.064 Uiso 1 1 calc R U . . .
C23_1 C 0.6437(3) 0.7341(2) -0.05843(19) 0.0430(8) Uani 1 1 d . . . . .
H23A_1 H 0.624551 0.708488 -0.087389 0.065 Uiso 1 1 calc R U . . .
H23B_1 H 0.688474 0.701026 -0.026797 0.065 Uiso 1 1 calc R U . . .
H23C_1 H 0.685967 0.783327 -0.087700 0.065 Uiso 1 1 calc R U . . .
C24_1 C 0.4842(3) 0.67406(19) 0.04133(19) 0.0409(8) Uani 1 1 d . . . . .
H24A_1 H 0.469987 0.636276 0.022133 0.061 Uiso 1 1 calc R U . . .
H24B_1 H 0.414241 0.684338 0.065419 0.061 Uiso 1 1 calc R U . . .
H24C_1 H 0.534181 0.653506 0.073827 0.061 Uiso 1 1 calc R U . . .
C25_1 C 0.6410(2) 0.79197(18) 0.05220(16) 0.0312(6) Uani 1 1 d . . . . .
O26_1 O 0.69514(17) 0.73448(12) 0.06334(11) 0.0347(5) Uani 1 1 d . . . . .
C27_1 C 0.6693(2) 0.84807(18) 0.08409(17) 0.0340(7) Uani 1 1 d . . . . .
H27A_1 H 0.750467 0.853936 0.079627 0.041 Uiso 1 1 calc R U . . .
H27B_1 H 0.643346 0.899391 0.059426 0.041 Uiso 1 1 calc R U . . .
C28_1 C 0.6132(3) 0.81687(19) 0.16030(17) 0.0355(7) Uani 1 1 d . . . . .
H28A_1 H 0.532153 0.819938 0.163794 0.043 Uiso 1 1 calc R U . . .
H28B_1 H 0.627515 0.761814 0.182257 0.043 Uiso 1 1 calc R U . . .
N29_1 N 0.6517(2) 0.85900(15) 0.19813(14) 0.0361(6) Uani 1 1 d . . . . .
C30_1 C 0.6039(3) 0.93376(18) 0.19494(17) 0.0354(7) Uani 1 1 d . . . . .
C31_1 C 0.5019(3) 0.9477(2) 0.16172(19) 0.0415(8) Uani 1 1 d . . . . .
H31A_1 H 0.472918 0.996668 0.160595 0.062 Uiso 1 1 calc R U . . .
H31B_1 H 0.445062 0.905497 0.188679 0.062 Uiso 1 1 calc R U . . .
H31C_1 H 0.522456 0.950005 0.114589 0.062 Uiso 1 1 calc R U . . .
C32_1 C 0.5650(3) 0.9286(2) 0.26936(18) 0.0446(8) Uani 1 1 d . . . . .
H32A_1 H 0.530273 0.975872 0.268250 0.067 Uiso 1 1 calc R U . . .
H32B_1 H 0.628846 0.922529 0.291892 0.067 Uiso 1 1 calc R U . . .
H32C_1 H 0.511293 0.884081 0.295154 0.067 Uiso 1 1 calc R U . . .
C33_1 C 0.6907(3) 1.0012(2) 0.15262(18) 0.0419(8) Uani 1 1 d . . . . .
H33A_1 H 0.659980 1.049521 0.152018 0.063 Uiso 1 1 calc R U . . .
H33B_1 H 0.711077 1.003975 0.105324 0.063 Uiso 1 1 calc R U . . .
H33C_1 H 0.756566 0.993275 0.173459 0.063 Uiso 1 1 calc R U . . .
C34_1 C 0.7412(3) 0.8361(2) 0.22927(18) 0.0418(8) Uani 1 1 d . . . . .
O35_1 O 0.7802(2) 0.87201(16) 0.25766(13) 0.0493(6) Uani 1 1 d . . . . .
C36_1 C 0.7896(3) 0.7619(2) 0.2291(2) 0.0531(10) Uani 1 1 d . . . . .
H36A_1 H 0.732211 0.719210 0.251567 0.080 Uiso 1 1 calc R U . . .
H36B_1 H 0.850836 0.751052 0.254081 0.080 Uiso 1 1 calc R U . . .
H36C_1 H 0.817093 0.767485 0.181407 0.080 Uiso 1 1 calc R U . . .
C1_2 C 0.8555(3) 0.4672(2) 0.3471(2) 0.0562(10) Uani 1 1 d . . . . .
H1A_2 H 0.875500 0.452529 0.307019 0.067 Uiso 1 1 calc R U . . .
H1B_2 H 0.823493 0.420328 0.387887 0.067 Uiso 1 1 calc R U . . .
C2_2 C 0.9570(3) 0.4985(3) 0.3597(2) 0.0600(11) Uani 1 1 d . . . . .
H2A_2 H 0.992795 0.542437 0.317314 0.072 Uiso 1 1 calc R U . . .
H2B_2 H 1.010276 0.458078 0.370840 0.072 Uiso 1 1 calc R U . . .
C3_2 C 0.9279(3) 0.5255(3) 0.4191(2) 0.0559(10) Uani 1 1 d . . . . .
H3A_2 H 0.899818 0.480722 0.462611 0.067 Uiso 1 1 calc R U . . .
H3B_2 H 0.994970 0.549644 0.424373 0.067 Uiso 1 1 calc R U . . .
C4_2 C 0.8403(4) 0.5834(3) 0.4043(2) 0.0605(11) Uani 1 1 d . . . . .
H4A_2 H 0.817795 0.597808 0.444373 0.073 Uiso 1 1 calc R U . . .
H4B_2 H 0.872187 0.630731 0.363960 0.073 Uiso 1 1 calc R U . . .
C5_2 C 0.7412(3) 0.5524(3) 0.3902(2) 0.0588(11) Uani 1 1 d . . . . .
H5A_2 H 0.703664 0.508941 0.432327 0.071 Uiso 1 1 calc R U . . .
H5B_2 H 0.688596 0.593115 0.377473 0.071 Uiso 1 1 calc R U . . .
N6_2 N 0.7730(3) 0.5256(2) 0.33372(17) 0.0553(9) Uani 1 1 d . . . . .
C7_2 C 0.7181(3) 0.5456(2) 0.28136(18) 0.0408(8) Uani 1 1 d . . . . .
O8_2 O 0.6410(2) 0.58773(15) 0.27809(13) 0.0482(6) Uani 1 1 d . . . . .
C9_2 C 0.7549(3) 0.51410(18) 0.22646(16) 0.0351(7) Uani 1 1 d . . . . .
H9A_2 H 0.741021 0.457242 0.247140 0.042 Uiso 1 1 calc R U . . .
H9B_2 H 0.835545 0.526308 0.208826 0.042 Uiso 1 1 calc R U . . .
C10_2 C 0.6942(2) 0.54771(18) 0.16658(16) 0.0329(6) Uani 1 1 d . . . . .
H10A_2 H 0.613396 0.539846 0.184711 0.039 Uiso 1 1 calc R U . . .
H10B_2 H 0.713816 0.603949 0.143081 0.039 Uiso 1 1 calc R U . . .
N11_2 N 0.72273(19) 0.51130(15) 0.11601(14) 0.0324(6) Uani 1 1 d . . . . .
C12_2 C 0.6540(2) 0.44184(19) 0.12170(18) 0.0374(7) Uani 1 1 d . . . . .
C13_2 C 0.5584(3) 0.4188(3) 0.1830(2) 0.0650(13) Uani 1 1 d . . . . .
H13A_2 H 0.514490 0.374339 0.185325 0.097 Uiso 1 1 calc R U . . .
H13B_2 H 0.511481 0.462159 0.177918 0.097 Uiso 1 1 calc R U . . .
H13C_2 H 0.587363 0.405181 0.225508 0.097 Uiso 1 1 calc R U . . .
C14_2 C 0.7272(3) 0.3736(2) 0.1328(2) 0.0485(9) Uani 1 1 d . . . . .
H14A_2 H 0.682434 0.327586 0.139069 0.073 Uiso 1 1 calc R U . . .
H14B_2 H 0.758655 0.363829 0.173869 0.073 Uiso 1 1 calc R U . . .
H14C_2 H 0.787134 0.385803 0.092463 0.073 Uiso 1 1 calc R U . . .
C15_2 C 0.6059(3) 0.4615(2) 0.0573(2) 0.0483(9) Uani 1 1 d . . . . .
H15A_2 H 0.556581 0.417969 0.062639 0.072 Uiso 1 1 calc R U . . .
H15B_2 H 0.666028 0.471741 0.017404 0.072 Uiso 1 1 calc R U . . .
H15C_2 H 0.563922 0.507351 0.050302 0.072 Uiso 1 1 calc R U . . .
C16_2 C 0.8123(2) 0.53961(17) 0.06480(15) 0.0289(6) Uani 1 1 d . . . . .
O17_2 O 0.84033(17) 0.51294(12) 0.02018(11) 0.0355(5) Uani 1 1 d . . . . .
C18_2 C 0.8813(2) 0.60847(17) 0.06098(16) 0.0299(6) Uani 1 1 d . . . . .
H18A_2 H 0.898777 0.598225 0.106819 0.036 Uiso 1 1 calc R U . . .
H18B_2 H 0.838118 0.654666 0.048357 0.036 Uiso 1 1 calc R U . . .
C19_2 C 0.9890(2) 0.62419(17) 0.00776(16) 0.0300(6) Uani 1 1 d . . . . .
H19A_2 H 1.026503 0.575614 0.016462 0.036 Uiso 1 1 calc R U . . .
H19B_2 H 0.971453 0.641623 -0.038874 0.036 Uiso 1 1 calc R U . . .
N20_2 N 1.06507(19) 0.68328(14) 0.00984(13) 0.0305(5) Uani 1 1 d . . . . .
C21_2 C 1.0406(2) 0.76730(18) -0.02074(18) 0.0364(7) Uani 1 1 d . . . . .
C22_2 C 0.9844(3) 0.7908(2) 0.0383(2) 0.0451(8) Uani 1 1 d . . . . .
H22A_2 H 0.972131 0.845895 0.019584 0.068 Uiso 1 1 calc R U . . .
H22B_2 H 1.032257 0.780611 0.072239 0.068 Uiso 1 1 calc R U . . .
H22C_2 H 0.913245 0.760757 0.060688 0.068 Uiso 1 1 calc R U . . .
C23_2 C 0.9630(3) 0.7791(2) -0.0713(2) 0.0471(8) Uani 1 1 d . . . . .
H23A_2 H 0.945083 0.833176 -0.089119 0.071 Uiso 1 1 calc R U . . .
H23B_2 H 0.894761 0.745836 -0.047542 0.071 Uiso 1 1 calc R U . . .
H23C_2 H 0.999267 0.765839 -0.109613 0.071 Uiso 1 1 calc R U . . .
C24_2 C 1.1468(3) 0.8173(2) -0.0605(2) 0.0463(8) Uani 1 1 d . . . . .
H24A_2 H 1.128593 0.868627 -0.089856 0.069 Uiso 1 1 calc R U . . .
H24B_2 H 1.190413 0.793490 -0.089247 0.069 Uiso 1 1 calc R U . . .
H24C_2 H 1.189883 0.822135 -0.027980 0.069 Uiso 1 1 calc R U . . .
C25_2 C 1.1424(2) 0.66270(17) 0.05063(15) 0.0297(6) Uani 1 1 d . . . . .
O26_2 O 1.19390(17) 0.71021(12) 0.06282(12) 0.0364(5) Uani 1 1 d . . . . .
C27_2 C 1.1701(2) 0.57917(17) 0.08287(16) 0.0315(6) Uani 1 1 d . . . . .
H27A_2 H 1.251310 0.576833 0.078750 0.038 Uiso 1 1 calc R U . . .
H27B_2 H 1.145069 0.549675 0.057968 0.038 Uiso 1 1 calc R U . . .
C28_2 C 1.1135(2) 0.54291(17) 0.15907(16) 0.0341(7) Uani 1 1 d . . . . .
H28A_2 H 1.122548 0.580059 0.180486 0.041 Uiso 1 1 calc R U . . .
H28B_2 H 1.033284 0.533892 0.162103 0.041 Uiso 1 1 calc R U . . .
N29_2 N 1.1565(2) 0.46986(15) 0.19863(14) 0.0366(6) Uani 1 1 d . . . . .
C30_2 C 1.1143(3) 0.39534(19) 0.19842(18) 0.0406(7) Uani 1 1 d . . . . .
C31_2 C 1.0130(3) 0.4059(2) 0.1651(2) 0.0443(8) Uani 1 1 d . . . . .
H31A_2 H 0.987936 0.356442 0.165373 0.066 Uiso 1 1 calc R U . . .
H31B_2 H 1.032390 0.443787 0.117393 0.066 Uiso 1 1 calc R U . . .
H31C_2 H 0.953596 0.424243 0.190967 0.066 Uiso 1 1 calc R U . . .
C32_2 C 1.0789(3) 0.3357(2) 0.27271(19) 0.0522(9) Uani 1 1 d . . . . .
H32A_2 H 1.051548 0.287271 0.272079 0.078 Uiso 1 1 calc R U . . .
H32B_2 H 1.019980 0.355330 0.297817 0.078 Uiso 1 1 calc R U . . .
H32C_2 H 1.142509 0.326494 0.295647 0.078 Uiso 1 1 calc R U . . .
C33_2 C 1.2058(3) 0.3658(2) 0.1570(2) 0.0500(9) Uani 1 1 d . . . . .
H33A_2 H 1.179712 0.316068 0.158288 0.075 Uiso 1 1 calc R U . . .
H33B_2 H 1.272063 0.359233 0.177406 0.075 Uiso 1 1 calc R U . . .
H33C_2 H 1.223771 0.403158 0.109134 0.075 Uiso 1 1 calc R U . . .
C34_2 C 1.2453(3) 0.4706(2) 0.22861(18) 0.0473(9) Uani 1 1 d . . . . .
O35_2 O 1.2885(2) 0.41178(18) 0.25904(15) 0.0611(7) Uani 1 1 d . . . . .
C36_2 C 1.2909(3) 0.5479(3) 0.2228(2) 0.0578(10) Uani 1 1 d . . . . .
H36A_2 H 1.303405 0.584428 0.174601 0.087 Uiso 1 1 calc R U . . .
H36B_2 H 1.361026 0.541673 0.239127 0.087 Uiso 1 1 calc R U . . .
H36C_2 H 1.237681 0.567676 0.251076 0.087 Uiso 1 1 calc R U . . .
C1_3 C 0.5128(4) 0.3734(2) 0.3724(2) 0.0628(11) Uani 1 1 d . . . . .
H1A_3 H 0.440733 0.380025 0.357423 0.075 Uiso 1 1 calc R U . . .
H1B_3 H 0.568821 0.410988 0.335285 0.075 Uiso 1 1 calc R U . . .
C2_3 C 0.5041(3) 0.3871(2) 0.4366(3) 0.0629(12) Uani 1 1 d . . . . .
H2A_3 H 0.481982 0.440120 0.428383 0.076 Uiso 1 1 calc R U . . .
H2B_3 H 0.577170 0.382498 0.450313 0.076 Uiso 1 1 calc R U . . .
C3_3 C 0.4183(3) 0.3285(2) 0.4950(2) 0.0560(10) Uani 1 1 d . . . . .
H3A_3 H 0.416796 0.335930 0.538423 0.067 Uiso 1 1 calc R U . . .
H3B_3 H 0.343700 0.336477 0.483560 0.067 Uiso 1 1 calc R U . . .
C4_3 C 0.4488(3) 0.2465(2) 0.5045(2) 0.0592(10) Uani 1 1 d . . . . .
H4A_3 H 0.517245 0.235871 0.523642 0.071 Uiso 1 1 calc R U . . .
H4B_3 H 0.388794 0.208979 0.537889 0.071 Uiso 1 1 calc R U . . .
C5_3 C 0.4668(3) 0.2362(2) 0.4369(2) 0.0518(9) Uani 1 1 d . . . . .
H5A_3 H 0.493906 0.184682 0.443585 0.062 Uiso 1 1 calc R U . . .
H5B_3 H 0.395605 0.239084 0.421099 0.062 Uiso 1 1 calc R U . . .
N6_3 N 0.5452(3) 0.29437(19) 0.38576(18) 0.0538(8) Uani 1 1 d . . . . .
C7_3 C 0.6505(3) 0.2825(2) 0.3618(2) 0.0474(8) Uani 1 1 d . . . . .
O8_3 O 0.7191(3) 0.33646(17) 0.32470(19) 0.0811(10) Uani 1 1 d . . . . .
C9_3 C 0.6852(3) 0.20168(19) 0.3781(2) 0.0423(8) Uani 1 1 d . . . . .
H9A_3 H 0.629449 0.171053 0.369105 0.051 Uiso 1 1 calc R U . . .
H9B_3 H 0.689073 0.176993 0.427552 0.051 Uiso 1 1 calc R U . . .
C10_3 C 0.7990(3) 0.20244(19) 0.33374(17) 0.0382(7) Uani 1 1 d . . . . .
H10A_3 H 0.791359 0.220569 0.284956 0.046 Uiso 1 1 calc R U . . .
H10B_3 H 0.850821 0.240155 0.337225 0.046 Uiso 1 1 calc R U . . .
N11_3 N 0.8478(2) 0.12755(15) 0.35282(14) 0.0344(6) Uani 1 1 d . . . . .
C12_3 C 0.8194(3) 0.0701(2) 0.32390(19) 0.0416(8) Uani 1 1 d . . . . .
C13_3 C 0.7689(4) -0.0045(2) 0.3830(2) 0.0641(12) Uani 1 1 d . . . . .
H13A_3 H 0.750144 -0.041947 0.364422 0.096 Uiso 1 1 calc R U . . .
H13B_3 H 0.701735 0.005884 0.409582 0.096 Uiso 1 1 calc R U . . .
H13C_3 H 0.822323 -0.025589 0.413005 0.096 Uiso 1 1 calc R U . . .
C14_3 C 0.9228(3) 0.0554(3) 0.2800(2) 0.0682(14) Uani 1 1 d . . . . .
H14A_3 H 0.901648 0.023043 0.257103 0.102 Uiso 1 1 calc R U . . .
H14B_3 H 0.974594 0.028973 0.309685 0.102 Uiso 1 1 calc R U . . .
H14C_3 H 0.958279 0.104699 0.245263 0.102 Uiso 1 1 calc R U . . .
C15_3 C 0.7344(3) 0.0998(3) 0.2777(2) 0.0588(11) Uani 1 1 d . . . . .
H15A_3 H 0.714585 0.060120 0.261859 0.088 Uiso 1 1 calc R U . . .
H15B_3 H 0.766181 0.146538 0.237750 0.088 Uiso 1 1 calc R U . . .
H15C_3 H 0.668034 0.111717 0.303783 0.088 Uiso 1 1 calc R U . . .
C16_3 C 0.9204(2) 0.11011(18) 0.39596(16) 0.0322(6) Uani 1 1 d . . . . .
O17_3 O 0.97248(18) 0.05162(13) 0.40857(13) 0.0416(6) Uani 1 1 d . . . . .
C18_3 C 0.9363(2) 0.16329(18) 0.43281(16) 0.0322(6) Uani 1 1 d . . . . .
H18A_3 H 0.863207 0.178534 0.449593 0.039 Uiso 1 1 calc R U . . .
H18B_3 H 0.981322 0.210710 0.399788 0.039 Uiso 1 1 calc R U . . .
C19_3 C 0.9935(2) 0.12380(18) 0.49369(16) 0.0321(6) Uani 1 1 d . . . . .
H19A_3 H 0.972611 0.067681 0.513411 0.038 Uiso 1 1 calc R U . . .
H19B_3 H 1.074686 0.131243 0.476838 0.038 Uiso 1 1 calc R U . . .
N20_3 N 0.96466(19) 0.15360(15) 0.54830(13) 0.0325(6) Uani 1 1 d . . . . .
C21_3 C 1.0266(2) 0.22386(19) 0.54451(17) 0.0360(7) Uani 1 1 d . . . . .
C22_3 C 1.0662(4) 0.2072(2) 0.6117(2) 0.0559(10) Uani 1 1 d . . . . .
H22A_3 H 1.115049 0.250841 0.606571 0.084 Uiso 1 1 calc R U . . .
H22B_3 H 1.106832 0.160430 0.622887 0.084 Uiso 1 1 calc R U . . .
H22C_3 H 1.002235 0.199637 0.648881 0.084 Uiso 1 1 calc R U . . .
C23_3 C 1.1289(3) 0.2469(3) 0.4866(2) 0.0557(10) Uani 1 1 d . . . . .
H23A_3 H 1.164974 0.295226 0.482384 0.084 Uiso 1 1 calc R U . . .
H23B_3 H 1.106703 0.254058 0.443037 0.084 Uiso 1 1 calc R U . . .
H23C_3 H 1.180721 0.206169 0.497102 0.084 Uiso 1 1 calc R U . . .
C24_3 C 0.9525(3) 0.2911(2) 0.5290(2) 0.0529(9) Uani 1 1 d . . . . .
H24A_3 H 0.992572 0.336754 0.527467 0.079 Uiso 1 1 calc R U . . .
H24B_3 H 0.885697 0.277507 0.565179 0.079 Uiso 1 1 calc R U . . .
H24C_3 H 0.931694 0.302273 0.484361 0.079 Uiso 1 1 calc R U . . .
C25_3 C 0.8736(2) 0.12186(17) 0.59789(16) 0.0311(6) Uani 1 1 d . . . . .
O26_3 O 0.8372(2) 0.14728(14) 0.64243(12) 0.0447(6) Uani 1 1 d . . . . .
C27_3 C 0.8128(2) 0.05051(18) 0.59954(16) 0.0324(6) Uani 1 1 d . . . . .
H27A_3 H 0.796752 0.061028 0.553322 0.039 Uiso 1 1 calc R U . . .
H27B_3 H 0.861099 0.006970 0.610756 0.039 Uiso 1 1 calc R U . . .
C28_3 C 0.7047(2) 0.02773(18) 0.65251(16) 0.0334(6) Uani 1 1 d . . . . .
H28A_3 H 0.721031 0.015622 0.698908 0.040 Uiso 1 1 calc R U . . .
H28B_3 H 0.657479 0.071919 0.642174 0.040 Uiso 1 1 calc R U . . .
N29_3 N 0.64403(19) -0.03933(14) 0.65284(13) 0.0309(5) Uani 1 1 d . . . . .
C30_3 C 0.6734(3) -0.12026(18) 0.69330(17) 0.0359(7) Uani 1 1 d . . . . .
C31_3 C 0.7432(3) -0.1190(2) 0.74464(19) 0.0480(8) Uani 1 1 d . . . . .
H31A_3 H 0.761993 -0.171582 0.770391 0.072 Uiso 1 1 calc R U . . .
H31B_3 H 0.701286 -0.098662 0.776766 0.072 Uiso 1 1 calc R U . . .
H31C_3 H 0.811399 -0.086063 0.719799 0.072 Uiso 1 1 calc R U . . .
C32_3 C 0.5683(3) -0.1717(2) 0.73416(18) 0.0438(8) Uani 1 1 d . . . . .
H32A_3 H 0.587707 -0.220008 0.767859 0.066 Uiso 1 1 calc R U . . .
H32B_3 H 0.529788 -0.183155 0.702588 0.066 Uiso 1 1 calc R U . . .
H32C_3 H 0.519735 -0.145100 0.758285 0.066 Uiso 1 1 calc R U . . .
C33_3 C 0.7421(3) -0.1513(2) 0.6431(2) 0.0458(8) Uani 1 1 d . . . . .
H33A_3 H 0.756967 -0.204973 0.668463 0.069 Uiso 1 1 calc R U . . .
H33B_3 H 0.812271 -0.119891 0.621437 0.069 Uiso 1 1 calc R U . . .
H33C_3 H 0.700724 -0.148954 0.607525 0.069 Uiso 1 1 calc R U . . .
C34_3 C 0.5766(2) -0.02863(18) 0.60660(16) 0.0330(6) Uani 1 1 d . . . . .
O35_3 O 0.53298(18) -0.08198(13) 0.59826(12) 0.0403(5) Uani 1 1 d . . . . .
C36_3 C 0.5518(3) 0.0528(2) 0.56421(18) 0.0408(7) Uani 1 1 d . . . . .
H36A_3 H 0.620841 0.085880 0.544885 0.061 Uiso 1 1 calc R U . . .
H36B_3 H 0.501366 0.072667 0.593663 0.061 Uiso 1 1 calc R U . . .
H36C_3 H 0.517045 0.052604 0.526660 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1_1 N6_1 1.458(4) . ?
C1_1 C2_1 1.522(5) . ?
C2_1 C3_1 1.504(5) . ?
C3_1 C4_1 1.516(6) . ?
C4_1 C5_1 1.519(4) . ?
C5_1 N6_1 1.463(4) . ?
N6_1 C7_1 1.357(4) . ?
C7_1 O8_1 1.222(4) . ?
C7_1 C9_1 1.510(5) . ?
C9_1 C10_1 1.518(4) . ?
C10_1 N11_1 1.475(4) . ?
N11_1 C16_1 1.350(4) . ?
N11_1 C12_1 1.511(3) . ?
C12_1 C14_1 1.524(5) . ?
C12_1 C13_1 1.525(5) . ?
C12_1 C15_1 1.528(5) . ?
C16_1 O17_1 1.234(4) . ?
C16_1 C18_1 1.530(3) . ?
C18_1 C19_1 1.533(4) . ?
C19_1 N20_1 1.474(3) . ?
N20_1 C25_1 1.359(4) . ?
N20_1 C21_1 1.511(3) . ?
C21_1 C22_1 1.525(4) . ?
C21_1 C24_1 1.528(5) . ?
C21_1 C23_1 1.528(4) . ?
C25_1 O26_1 1.235(3) . ?
C25_1 C27_1 1.534(4) . ?
C27_1 C28_1 1.531(4) . ?
C28_1 N29_1 1.468(3) . ?
N29_1 C34_1 1.375(4) . ?
N29_1 C30_1 1.505(4) . ?
C30_1 C31_1 1.528(4) . ?
C30_1 C33_1 1.533(5) . ?
C30_1 C32_1 1.545(4) . ?
C34_1 O35_1 1.220(4) . ?
C34_1 C36_1 1.518(4) . ?
C1_2 N6_2 1.477(5) . ?
C1_2 C2_2 1.497(6) . ?
C2_2 C3_2 1.529(5) . ?
C3_2 C4_2 1.518(6) . ?
C4_2 C5_2 1.484(5) . ?
C5_2 N6_2 1.474(4) . ?
N6_2 C7_2 1.345(4) . ?
C7_2 O8_2 1.229(4) . ?
C7_2 C9_2 1.512(4) . ?
C9_2 C10_2 1.526(4) . ?
C10_2 N11_2 1.484(3) . ?
N11_2 C16_2 1.348(4) . ?
N11_2 C12_2 1.515(4) . ?
C12_2 C15_2 1.516(5) . ?
C12_2 C13_2 1.518(5) . ?
C12_2 C14_2 1.533(5) . ?
C16_2 O17_2 1.239(3) . ?
C16_2 C18_2 1.522(4) . ?
C18_2 C19_2 1.530(4) . ?
C19_2 N20_2 1.477(3) . ?
N20_2 C25_2 1.365(4) . ?
N20_2 C21_2 1.514(4) . ?
C21_2 C24_2 1.520(5) . ?
C21_2 C23_2 1.527(5) . ?
C21_2 C22_2 1.546(4) . ?
C25_2 O26_2 1.232(3) . ?
C25_2 C27_2 1.520(4) . ?
C27_2 C28_2 1.533(4) . ?
C28_2 N29_2 1.466(4) . ?
N29_2 C34_2 1.369(4) . ?
N29_2 C30_2 1.501(4) . ?
C30_2 C31_2 1.524(5) . ?
C30_2 C32_2 1.536(5) . ?
C30_2 C33_2 1.542(4) . ?
C34_2 O35_2 1.225(4) . ?
C34_2 C36_2 1.515(6) . ?
C1_3 N6_3 1.471(5) . ?
C1_3 C2_3 1.481(6) . ?
C2_3 C3_3 1.538(6) . ?
C3_3 C4_3 1.532(5) . ?
C4_3 C5_3 1.514(5) . ?
C5_3 N6_3 1.425(5) . ?
N6_3 C7_3 1.356(5) . ?
C7_3 O8_3 1.232(5) . ?
C7_3 C9_3 1.504(4) . ?
C9_3 C10_3 1.541(4) . ?
C10_3 N11_3 1.467(4) . ?
N11_3 C16_3 1.353(4) . ?
N11_3 C12_3 1.510(4) . ?
C12_3 C13_3 1.521(6) . ?
C12_3 C15_3 1.529(5) . ?
C12_3 C14_3 1.530(4) . ?
C16_3 O17_3 1.235(4) . ?
C16_3 C18_3 1.528(4) . ?
C18_3 C19_3 1.529(4) . ?
C19_3 N20_3 1.471(3) . ?
N20_3 C25_3 1.352(4) . ?
N20_3 C21_3 1.498(4) . ?
C21_3 C22_3 1.523(5) . ?
C21_3 C24_3 1.524(5) . ?
C21_3 C23_3 1.528(5) . ?
C25_3 O26_3 1.239(3) . ?
C25_3 C27_3 1.527(4) . ?
C27_3 C28_3 1.524(4) . ?
C28_3 N29_3 1.468(4) . ?
N29_3 C34_3 1.363(4) . ?
N29_3 C30_3 1.515(4) . ?
C30_3 C31_3 1.523(4) . ?
C30_3 C32_3 1.525(5) . ?
C30_3 C33_3 1.537(4) . ?
C34_3 O35_3 1.229(4) . ?
C34_3 C36_3 1.515(5) . ?

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
N6_1 C1_1 C2_1 110.1(3) . . ?
C3_1 C2_1 C1_1 111.2(3) . . ?
C2_1 C3_1 C4_1 111.4(3) . . ?
C3_1 C4_1 C5_1 109.6(3) . . ?
N6_1 C5_1 C4_1 110.1(3) . . ?
C7_1 N6_1 C1_1 120.5(3) . . ?
C7_1 N6_1 C5_1 125.2(3) . . ?
C1_1 N6_1 C5_1 114.1(3) . . ?
O8_1 C7_1 N6_1 121.4(3) . . ?
O8_1 C7_1 C9_1 121.1(3) . . ?
N6_1 C7_1 C9_1 117.4(3) . . ?
C7_1 C9_1 C10_1 111.7(2) . . ?
N11_1 C10_1 C9_1 112.3(2) . . ?
C16_1 N11_1 C10_1 120.6(2) . . ?
C16_1 N11_1 C12_1 119.6(2) . . ?
C10_1 N11_1 C12_1 119.8(2) . . ?
N11_1 C12_1 C14_1 109.1(2) . . ?
N11_1 C12_1 C13_1 111.2(3) . . ?
C14_1 C12_1 C13_1 106.7(3) . . ?
N11_1 C12_1 C15_1 109.4(2) . . ?
C14_1 C12_1 C15_1 111.6(3) . . ?
C13_1 C12_1 C15_1 108.9(3) . . ?
O17_1 C16_1 N11_1 123.5(2) . . ?
O17_1 C16_1 C18_1 118.4(3) . . ?
N11_1 C16_1 C18_1 118.1(3) . . ?
C16_1 C18_1 C19_1 110.8(2) . . ?
N20_1 C19_1 C18_1 112.9(2) . . ?
C25_1 N20_1 C19_1 121.0(2) . . ?
C25_1 N20_1 C21_1 118.8(2) . . ?
C19_1 N20_1 C21_1 119.2(2) . . ?
N20_1 C21_1 C22_1 110.7(2) . . ?
N20_1 C21_1 C24_1 108.9(2) . . ?
C22_1 C21_1 C24_1 108.2(3) . . ?
N20_1 C21_1 C23_1 110.9(2) . . ?
C22_1 C21_1 C23_1 107.2(3) . . ?
C24_1 C21_1 C23_1 110.8(3) . . ?
O26_1 C25_1 N20_1 122.6(2) . . ?
O26_1 C25_1 C27_1 116.2(3) . . ?
N20_1 C25_1 C27_1 121.2(2) . . ?
C28_1 C27_1 C25_1 109.4(3) . . ?
N29_1 C28_1 C27_1 113.1(3) . . ?
C34_1 N29_1 C28_1 120.3(3) . . ?
C34_1 N29_1 C30_1 119.0(2) . . ?
C28_1 N29_1 C30_1 120.1(2) . . ?
N29_1 C30_1 C31_1 111.6(2) . . ?
N29_1 C30_1 C33_1 109.8(2) . . ?
C31_1 C30_1 C33_1 108.5(3) . . ?
N29_1 C30_1 C32_1 108.5(3) . . ?
C31_1 C30_1 C32_1 106.7(3) . . ?
C33_1 C30_1 C32_1 111.8(2) . . ?
O35_1 C34_1 N29_1 122.5(3) . . ?
O35_1 C34_1 C36_1 120.0(3) . . ?
N29_1 C34_1 C36_1 117.4(3) . . ?
N6_2 C1_2 C2_2 110.2(3) . . ?
C1_2 C2_2 C3_2 110.9(3) . . ?
C4_2 C3_2 C2_2 109.5(3) . . ?
C5_2 C4_2 C3_2 112.1(3) . . ?
N6_2 C5_2 C4_2 110.5(3) . . ?
C7_2 N6_2 C5_2 120.9(3) . . ?
C7_2 N6_2 C1_2 125.3(3) . . ?
C5_2 N6_2 C1_2 113.1(3) . . ?
O8_2 C7_2 N6_2 121.6(3) . . ?
O8_2 C7_2 C9_2 121.1(3) . . ?
N6_2 C7_2 C9_2 117.3(3) . . ?
C7_2 C9_2 C10_2 111.9(2) . . ?
N11_2 C10_2 C9_2 111.8(2) . . ?
C16_2 N11_2 C10_2 119.6(2) . . ?
C16_2 N11_2 C12_2 119.4(2) . . ?
C10_2 N11_2 C12_2 121.1(2) . . ?
N11_2 C12_2 C15_2 109.5(3) . . ?
N11_2 C12_2 C13_2 110.9(2) . . ?
C15_2 C12_2 C13_2 107.9(3) . . ?
N11_2 C12_2 C14_2 108.8(2) . . ?
C15_2 C12_2 C14_2 111.9(3) . . ?
C13_2 C12_2 C14_2 107.8(3) . . ?
O17_2 C16_2 N11_2 123.2(3) . . ?
O17_2 C16_2 C18_2 118.4(3) . . ?
N11_2 C16_2 C18_2 118.4(2) . . ?
C16_2 C18_2 C19_2 111.1(2) . . ?
N20_2 C19_2 C18_2 112.4(2) . . ?
C25_2 N20_2 C19_2 120.7(2) . . ?
C25_2 N20_2 C21_2 118.8(2) . . ?
C19_2 N20_2 C21_2 119.1(2) . . ?
N20_2 C21_2 C24_2 110.3(2) . . ?
N20_2 C21_2 C23_2 110.2(3) . . ?
C24_2 C21_2 C23_2 107.5(3) . . ?
N20_2 C21_2 C22_2 108.6(3) . . ?
C24_2 C21_2 C22_2 111.0(3) . . ?
C23_2 C21_2 C22_2 109.2(3) . . ?
O26_2 C25_2 N20_2 122.3(3) . . ?
O26_2 C25_2 C27_2 116.6(3) . . ?
N20_2 C25_2 C27_2 121.1(2) . . ?
C25_2 C27_2 C28_2 110.3(2) . . ?
N29_2 C28_2 C27_2 114.1(2) . . ?
C34_2 N29_2 C28_2 119.7(3) . . ?
C34_2 N29_2 C30_2 119.4(3) . . ?
C28_2 N29_2 C30_2 120.4(2) . . ?
N29_2 C30_2 C31_2 111.5(3) . . ?
N29_2 C30_2 C32_2 110.0(3) . . ?
C31_2 C30_2 C32_2 107.0(3) . . ?
N29_2 C30_2 C33_2 109.1(3) . . ?
C31_2 C30_2 C33_2 108.3(3) . . ?
C32_2 C30_2 C33_2 110.9(3) . . ?
O35_2 C34_2 N29_2 122.5(4) . . ?
O35_2 C34_2 C36_2 119.7(3) . . ?
N29_2 C34_2 C36_2 117.7(3) . . ?
N6_3 C1_3 C2_3 108.7(4) . . ?
C1_3 C2_3 C3_3 110.5(3) . . ?
C4_3 C3_3 C2_3 109.4(3) . . ?
C5_3 C4_3 C3_3 111.3(4) . . ?
N6_3 C5_3 C4_3 110.6(3) . . ?
C7_3 N6_3 C5_3 124.9(3) . . ?
C7_3 N6_3 C1_3 119.9(4) . . ?
C5_3 N6_3 C1_3 113.7(3) . . ?
O8_3 C7_3 N6_3 121.9(3) . . ?
O8_3 C7_3 C9_3 118.1(3) . . ?
N6_3 C7_3 C9_3 119.9(3) . . ?
C7_3 C9_3 C10_3 110.5(3) . . ?
N11_3 C10_3 C9_3 114.6(3) . . ?
C16_3 N11_3 C10_3 119.7(2) . . ?
C16_3 N11_3 C12_3 119.4(2) . . ?
C10_3 N11_3 C12_3 120.8(2) . . ?
N11_3 C12_3 C13_3 109.2(3) . . ?
N11_3 C12_3 C15_3 111.4(3) . . ?
C13_3 C12_3 C15_3 107.6(3) . . ?
N11_3 C12_3 C14_3 110.4(3) . . ?
C13_3 C12_3 C14_3 110.8(3) . . ?
C15_3 C12_3 C14_3 107.4(3) . . ?
O17_3 C16_3 N11_3 122.8(3) . . ?
O17_3 C16_3 C18_3 118.2(3) . . ?
N11_3 C16_3 C18_3 119.0(2) . . ?
C16_3 C18_3 C19_3 111.4(2) . . ?
N20_3 C19_3 C18_3 112.9(2) . . ?
C25_3 N20_3 C19_3 118.8(2) . . ?
C25_3 N20_3 C21_3 120.1(2) . . ?
C19_3 N20_3 C21_3 120.7(2) . . ?
N20_3 C21_3 C22_3 110.1(3) . . ?
N20_3 C21_3 C24_3 109.5(3) . . ?
C22_3 C21_3 C24_3 111.3(3) . . ?
N20_3 C21_3 C23_3 110.6(2) . . ?
C22_3 C21_3 C23_3 107.5(3) . . ?
C24_3 C21_3 C23_3 107.8(3) . . ?
O26_3 C25_3 N20_3 123.5(3) . . ?
O26_3 C25_3 C27_3 118.2(3) . . ?
N20_3 C25_3 C27_3 118.3(2) . . ?
C28_3 C27_3 C25_3 111.8(2) . . ?
N29_3 C28_3 C27_3 112.1(2) . . ?
C34_3 N29_3 C28_3 119.4(3) . . ?
C34_3 N29_3 C30_3 119.2(2) . . ?
C28_3 N29_3 C30_3 120.2(2) . . ?
N29_3 C30_3 C31_3 110.1(3) . . ?
N29_3 C30_3 C32_3 110.0(2) . . ?
C31_3 C30_3 C32_3 107.6(3) . . ?
N29_3 C30_3 C33_3 109.0(3) . . ?
C31_3 C30_3 C33_3 108.2(3) . . ?
C32_3 C30_3 C33_3 111.9(3) . . ?
O35_3 C34_3 N29_3 123.3(3) . . ?
O35_3 C34_3 C36_3 117.9(3) . . ?
N29_3 C34_3 C36_3 118.8(3) . . ?

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
N6_1 C1_1 C2_1 C3_1 53.4(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -54.6(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 55.7(4) . . . . ?
C3_1 C4_1 C5_1 N6_1 -56.3(4) . . . . ?
C2_1 C1_1 N6_1 C7_1 128.9(3) . . . . ?
C2_1 C1_1 N6_1 C5_1 -56.4(4) . . . . ?
C4_1 C5_1 N6_1 C7_1 -127.1(3) . . . . ?
C4_1 C5_1 N6_1 C1_1 58.5(4) . . . . ?
C1_1 N6_1 C7_1 O8_1 -1.0(5) . . . . ?
C5_1 N6_1 C7_1 O8_1 -175.1(3) . . . . ?
C1_1 N6_1 C7_1 C9_1 -178.3(3) . . . . ?
C5_1 N6_1 C7_1 C9_1 7.6(4) . . . . ?
O8_1 C7_1 C9_1 C10_1 -12.4(4) . . . . ?
N6_1 C7_1 C9_1 C10_1 164.9(3) . . . . ?
C7_1 C9_1 C10_1 N11_1 178.5(2) . . . . ?
C9_1 C10_1 N11_1 C16_1 88.5(3) . . . . ?
C9_1 C10_1 N11_1 C12_1 -88.3(3) . . . . ?
C16_1 N11_1 C12_1 C14_1 61.0(3) . . . . ?
C10_1 N11_1 C12_1 C14_1 -122.2(3) . . . . ?
C16_1 N11_1 C12_1 C13_1 178.4(3) . . . . ?
C10_1 N11_1 C12_1 C13_1 -4.8(4) . . . . ?
C16_1 N11_1 C12_1 C15_1 -61.3(4) . . . . ?
C10_1 N11_1 C12_1 C15_1 115.5(3) . . . . ?
C10_1 N11_1 C16_1 O17_1 -178.5(3) . . . . ?
C12_1 N11_1 C16_1 O17_1 -1.7(4) . . . . ?
C10_1 N11_1 C16_1 C18_1 1.5(4) . . . . ?
C12_1 N11_1 C16_1 C18_1 178.3(2) . . . . ?
O17_1 C16_1 C18_1 C19_1 6.1(3) . . . . ?
N11_1 C16_1 C18_1 C19_1 -173.8(2) . . . . ?
C16_1 C18_1 C19_1 N20_1 173.2(2) . . . . ?
C18_1 C19_1 N20_1 C25_1 -92.4(3) . . . . ?
C18_1 C19_1 N20_1 C21_1 76.0(3) . . . . ?
C25_1 N20_1 C21_1 C22_1 -172.4(3) . . . . ?
C19_1 N20_1 C21_1 C22_1 18.9(4) . . . . ?
C25_1 N20_1 C21_1 C24_1 68.7(3) . . . . ?
C19_1 N20_1 C21_1 C24_1 -100.0(3) . . . . ?
C25_1 N20_1 C21_1 C23_1 -53.5(4) . . . . ?
C19_1 N20_1 C21_1 C23_1 137.8(3) . . . . ?
C19_1 N20_1 C25_1 O26_1 168.6(3) . . . . ?
C21_1 N20_1 C25_1 O26_1 0.2(4) . . . . ?
C19_1 N20_1 C25_1 C27_1 -12.0(4) . . . . ?
C21_1 N20_1 C25_1 C27_1 179.6(3) . . . . ?
O26_1 C25_1 C27_1 C28_1 -80.0(3) . . . . ?
N20_1 C25_1 C27_1 C28_1 100.5(3) . . . . ?
C25_1 C27_1 C28_1 N29_1 169.3(2) . . . . ?
C27_1 C28_1 N29_1 C34_1 -89.5(4) . . . . ?
C27_1 C28_1 N29_1 C30_1 82.0(3) . . . . ?
C34_1 N29_1 C30_1 C31_1 -177.3(3) . . . . ?
C28_1 N29_1 C30_1 C31_1 11.1(4) . . . . ?
C34_1 N29_1 C30_1 C33_1 62.4(4) . . . . ?
C28_1 N29_1 C30_1 C33_1 -109.3(3) . . . . ?
C34_1 N29_1 C30_1 C32_1 -60.0(4) . . . . ?
C28_1 N29_1 C30_1 C32_1 128.3(3) . . . . ?
C28_1 N29_1 C34_1 O35_1 175.5(3) . . . . ?
C30_1 N29_1 C34_1 O35_1 3.8(5) . . . . ?
C28_1 N29_1 C34_1 C36_1 -6.1(5) . . . . ?
C30_1 N29_1 C34_1 C36_1 -177.8(3) . . . . ?
N6_2 C1_2 C2_2 C3_2 56.4(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -55.2(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 54.8(5) . . . . ?
C3_2 C4_2 C5_2 N6_2 -55.1(5) . . . . ?
C4_2 C5_2 N6_2 C7_2 -132.4(4) . . . . ?
C4_2 C5_2 N6_2 C1_2 56.5(5) . . . . ?
C2_2 C1_2 N6_2 C7_2 131.9(4) . . . . ?
C2_2 C1_2 N6_2 C5_2 -57.5(5) . . . . ?
C5_2 N6_2 C7_2 O8_2 1.1(6) . . . . ?
C1_2 N6_2 C7_2 O8_2 171.0(4) . . . . ?
C5_2 N6_2 C7_2 C9_2 -178.8(4) . . . . ?
C1_2 N6_2 C7_2 C9_2 -8.9(6) . . . . ?
O8_2 C7_2 C9_2 C10_2 6.1(5) . . . . ?
N6_2 C7_2 C9_2 C10_2 -174.1(3) . . . . ?
C7_2 C9_2 C10_2 N11_2 -174.7(3) . . . . ?
C9_2 C10_2 N11_2 C16_2 -86.7(3) . . . . ?
C9_2 C10_2 N11_2 C12_2 92.1(3) . . . . ?
C16_2 N11_2 C12_2 C15_2 -61.8(3) . . . . ?
C10_2 N11_2 C12_2 C15_2 119.4(3) . . . . ?
C16_2 N11_2 C12_2 C13_2 179.3(3) . . . . ?
C10_2 N11_2 C12_2 C13_2 0.4(4) . . . . ?
C16_2 N11_2 C12_2 C14_2 60.8(4) . . . . ?
C10_2 N11_2 C12_2 C14_2 -118.0(3) . . . . ?
C10_2 N11_2 C16_2 O17_2 -179.0(3) . . . . ?
C12_2 N11_2 C16_2 O17_2 2.1(4) . . . . ?
C10_2 N11_2 C16_2 C18_2 0.1(4) . . . . ?
C12_2 N11_2 C16_2 C18_2 -178.8(3) . . . . ?
O17_2 C16_2 C18_2 C19_2 -10.3(4) . . . . ?
N11_2 C16_2 C18_2 C19_2 170.6(3) . . . . ?
C16_2 C18_2 C19_2 N20_2 -171.8(2) . . . . ?
C18_2 C19_2 N20_2 C25_2 91.0(3) . . . . ?
C18_2 C19_2 N20_2 C21_2 -75.5(3) . . . . ?
C25_2 N20_2 C21_2 C24_2 54.5(4) . . . . ?
C19_2 N20_2 C21_2 C24_2 -138.8(3) . . . . ?
C25_2 N20_2 C21_2 C23_2 173.1(3) . . . . ?
C19_2 N20_2 C21_2 C23_2 -20.2(4) . . . . ?
C25_2 N20_2 C21_2 C22_2 -67.3(3) . . . . ?
C19_2 N20_2 C21_2 C22_2 99.4(3) . . . . ?
C19_2 N20_2 C25_2 O26_2 -167.3(3) . . . . ?
C21_2 N20_2 C25_2 O26_2 -0.8(4) . . . . ?
C19_2 N20_2 C25_2 C27_2 13.4(4) . . . . ?
C21_2 N20_2 C25_2 C27_2 179.8(2) . . . . ?
O26_2 C25_2 C27_2 C28_2 78.6(3) . . . . ?
N20_2 C25_2 C27_2 C28_2 -102.0(3) . . . . ?
C25_2 C27_2 C28_2 N29_2 -165.5(2) . . . . ?
C27_2 C28_2 N29_2 C34_2 87.8(3) . . . . ?
C27_2 C28_2 N29_2 C30_2 -83.9(3) . . . . ?
C34_2 N29_2 C30_2 C31_2 178.0(3) . . . . ?
C28_2 N29_2 C30_2 C31_2 -10.4(4) . . . . ?
C34_2 N29_2 C30_2 C32_2 59.4(4) . . . . ?
C28_2 N29_2 C30_2 C32_2 -129.0(3) . . . . ?
C34_2 N29_2 C30_2 C33_2 -62.5(4) . . . . ?
C28_2 N29_2 C30_2 C33_2 109.2(3) . . . . ?
C28_2 N29_2 C34_2 O35_2 -175.9(3) . . . . ?
C30_2 N29_2 C34_2 O35_2 -4.2(5) . . . . ?
C28_2 N29_2 C34_2 C36_2 3.6(4) . . . . ?
C30_2 N29_2 C34_2 C36_2 175.3(3) . . . . ?
N6_3 C1_3 C2_3 C3_3 -58.9(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 55.6(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -51.9(4) . . . . ?
C3_3 C4_3 C5_3 N6_3 53.4(4) . . . . ?
C4_3 C5_3 N6_3 C7_3 106.9(4) . . . . ?
C4_3 C5_3 N6_3 C1_3 -58.7(4) . . . . ?
C2_3 C1_3 N6_3 C7_3 -104.5(4) . . . . ?
C2_3 C1_3 N6_3 C5_3 61.9(5) . . . . ?
C5_3 N6_3 C7_3 O8_3 -170.0(4) . . . . ?
C1_3 N6_3 C7_3 O8_3 -5.2(6) . . . . ?
C5_3 N6_3 C7_3 C9_3 12.5(6) . . . . ?
C1_3 N6_3 C7_3 C9_3 177.2(3) . . . . ?
O8_3 C7_3 C9_3 C10_3 -9.4(5) . . . . ?
N6_3 C7_3 C9_3 C10_3 168.3(3) . . . . ?
C7_3 C9_3 C10_3 N11_3 171.4(3) . . . . ?
C9_3 C10_3 N11_3 C16_3 -95.0(3) . . . . ?
C9_3 C10_3 N11_3 C12_3 86.1(4) . . . . ?
C16_3 N11_3 C12_3 C13_3 60.1(4) . . . . ?
C10_3 N11_3 C12_3 C13_3 -121.0(3) . . . . ?
C16_3 N11_3 C12_3 C15_3 178.8(3) . . . . ?
C10_3 N11_3 C12_3 C15_3 -2.3(4) . . . . ?
C16_3 N11_3 C12_3 C14_3 -62.0(4) . . . . ?
C10_3 N11_3 C12_3 C14_3 117.0(4) . . . . ?
C10_3 N11_3 C16_3 O17_3 -172.6(3) . . . . ?
C12_3 N11_3 C16_3 O17_3 6.3(5) . . . . ?
C10_3 N11_3 C16_3 C18_3 9.6(4) . . . . ?
C12_3 N11_3 C16_3 C18_3 -171.5(3) . . . . ?
O17_3 C16_3 C18_3 C19_3 -14.4(4) . . . . ?
N11_3 C16_3 C18_3 C19_3 163.5(3) . . . . ?
C16_3 C18_3 C19_3 N20_3 -152.6(3) . . . . ?
C18_3 C19_3 N20_3 C25_3 87.2(3) . . . . ?
C18_3 C19_3 N20_3 C21_3 -85.5(3) . . . . ?
C25_3 N20_3 C21_3 C22_3 58.9(4) . . . . ?
C19_3 N20_3 C21_3 C22_3 -128.6(3) . . . . ?
C25_3 N20_3 C21_3 C24_3 -63.8(4) . . . . ?
C19_3 N20_3 C21_3 C24_3 108.8(3) . . . . ?
C25_3 N20_3 C21_3 C23_3 177.5(3) . . . . ?
C19_3 N20_3 C21_3 C23_3 -9.9(4) . . . . ?
C19_3 N20_3 C25_3 O26_3 -173.5(3) . . . . ?
C21_3 N20_3 C25_3 O26_3 -0.8(5) . . . . ?
C19_3 N20_3 C25_3 C27_3 7.0(4) . . . . ?
C21_3 N20_3 C25_3 C27_3 179.7(3) . . . . ?
O26_3 C25_3 C27_3 C28_3 7.5(4) . . . . ?
N20_3 C25_3 C27_3 C28_3 -173.0(3) . . . . ?
C25_3 C27_3 C28_3 N29_3 178.2(2) . . . . ?
C27_3 C28_3 N29_3 C34_3 -84.2(3) . . . . ?
C27_3 C28_3 N29_3 C30_3 83.2(3) . . . . ?
C34_3 N29_3 C30_3 C31_3 -176.6(3) . . . . ?
C28_3 N29_3 C30_3 C31_3 16.0(4) . . . . ?
C34_3 N29_3 C30_3 C32_3 -58.1(3) . . . . ?
C28_3 N29_3 C30_3 C32_3 134.5(3) . . . . ?
C34_3 N29_3 C30_3 C33_3 64.9(3) . . . . ?
C28_3 N29_3 C30_3 C33_3 -102.5(3) . . . . ?
C28_3 N29_3 C34_3 O35_3 171.5(3) . . . . ?
C30_3 N29_3 C34_3 O35_3 4.0(4) . . . . ?
C28_3 N29_3 C34_3 C36_3 -9.9(4) . . . . ?
C30_3 N29_3 C34_3 C36_3 -177.4(3) . . . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.070

# start Validation Reply Form;
_vrf_PLAT020_trimer_3p           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.122 Report
RESPONSE: The investigated single crystals were brittle  and poorly diffracting 
blocks. The dataset of the best quality is  reported herein.
;
_vrf_PLAT084_trimer_3p           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: The wR2 value is high due to the low the quality 
of the diffraction data.
;
_vrf_PLAT094_trimer_3p           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.61 Report
RESPONSE: The Ratio of Maximum / Minimum Residual Density is high 
due to the low the quality of the diffraction data.
;
_vrf_PLAT911_trimer_3p           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        114 Report
RESPONSE: Reflections are missing due to the low symmetry of the crystal 
(P-1) and its poor diffraction.
;


