#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:35:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548387.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_1548387
loop_
_publ_author_name
'Srinivasan, Anandi'
'Cortijo, Miguel'
'Bulicanu, Vladimir'
'Naim, Ahmad'
'Clérac, Rodolphe'
'Sainctavit, Philippe'
'Rogalev, Andrei'
'Wilhelm, Fabrice'
'Rosa, Patrick'
'Hillard, Elizabeth A.'
_publ_section_title
;
 Enantiomeric resolution and X-ray optical activity of a tricobalt
 extended metal atom chain.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1136
_journal_page_last               1143
_journal_paper_doi               10.1039/c7sc04131d
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C44 H38 Co3 N14, 2(C8 H4 As2 O12), 2(C16 H36 N) [+solvent]'
_chemical_formula_sum            'C92 H118 As4 Co3 N16 O24'
_chemical_formula_weight         2308.49
_chemical_melting_point          ?
_chemical_name_common
'[Delta-Co3(dpa)4(MeCN)2[As2(Lambda-tart)2]2[TBA]2'
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.6668(10)
_cell_length_b                   20.6668(10)
_cell_length_c                   16.8568(9)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.31
_cell_volume                     7199.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            179820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.7073
_refine_diff_density_max         1.604
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2472 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0296
_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)+(0.0479P)²+2.5029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6109
_reflns_number_total             6625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04131d2.cif
_cod_data_source_block           compound_2_lambda_120_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548387--1548390.cif.
;
_cod_original_cell_volume        7199.8(8)
_cod_database_code               1548387
_shelx_shelxl_version_number     2016/4
_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.
;
_exptl_absorpt_special_details   'SADABS; Bruker, 2003'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.56527(17) 0.60873(17) 0.93879(19) 0.0305(7) Uani 1 1 d . . .
C2 C 0.5886(2) 0.6726(2) 0.9454(2) 0.0438(10) Uani 1 1 d . . .
H2 H 0.606469 0.687067 0.994157 0.053 Uiso 1 1 calc R U .
C3 C 0.5856(2) 0.7136(2) 0.8823(2) 0.0469(11) Uani 1 1 d . . .
H3 H 0.602646 0.756135 0.886171 0.056 Uiso 1 1 calc R U .
C4 C 0.5572(2) 0.6922(2) 0.8117(2) 0.0438(10) Uani 1 1 d . . .
H4 H 0.554827 0.719688 0.766639 0.053 Uiso 1 1 calc R U .
C5 C 0.53278(18) 0.63069(19) 0.8093(2) 0.0327(8) Uani 1 1 d . . .
H5 H 0.512290 0.616710 0.761801 0.039 Uiso 1 1 calc R U .
C6 C 0.60915(17) 0.43587(18) 0.9394(2) 0.0323(8) Uani 1 1 d . . .
C7 C 0.67336(19) 0.4139(2) 0.9469(2) 0.0405(10) Uani 1 1 d . . .
H7 H 0.687085 0.393929 0.994740 0.049 Uiso 1 1 calc R U .
C8 C 0.7159(2) 0.4212(2) 0.8857(2) 0.0492(11) Uani 1 1 d . . .
H8 H 0.759349 0.406634 0.890505 0.059 Uiso 1 1 calc R U .
C9 C 0.6942(2) 0.4507(2) 0.8157(2) 0.0435(10) Uani 1 1 d . . .
H9 H 0.722548 0.455929 0.771809 0.052 Uiso 1 1 calc R U .
C10 C 0.63242(19) 0.47142(18) 0.8119(2) 0.0325(8) Uani 1 1 d . . .
H10 H 0.618435 0.491704 0.764276 0.039 Uiso 1 1 calc R U .
C11 C 0.500000 0.500000 0.6743(3) 0.0269(10) Uani 1 2 d S T P
C12 C 0.500000 0.500000 0.5881(2) 0.0315(11) Uani 1 2 d S T P
H12A H 0.455294 0.500323 0.568716 0.047 Uiso 0.5 1 calc R U P
H12B H 0.522074 0.461122 0.568716 0.047 Uiso 0.5 1 calc R U P
H12C H 0.522632 0.538555 0.568716 0.047 Uiso 0.5 1 calc R U P
C20 C 0.6844(2) 0.69106(19) 0.6551(2) 0.0356(9) Uani 1 1 d . . .
C21 C 0.65510(17) 0.62539(16) 0.64001(19) 0.0280(8) Uani 1 1 d . . .
H21 H 0.647662 0.604172 0.692544 0.034 Uiso 1 1 calc R U .
C22 C 0.70169(16) 0.58289(16) 0.59264(19) 0.0249(7) Uani 1 1 d . . .
H22 H 0.740960 0.574516 0.625745 0.030 Uiso 1 1 calc R U .
C23 C 0.66868(16) 0.51880(16) 0.5756(2) 0.0277(7) Uani 1 1 d . . .
C100 C 0.3805(3) 0.7195(3) 0.7845(4) 0.0871(19) Uani 1 1 d . . .
H85A H 0.413556 0.706357 0.823002 0.131 Uiso 1 1 calc R U .
H85B H 0.381411 0.766596 0.778222 0.131 Uiso 1 1 calc R U .
H85C H 0.337752 0.706091 0.803621 0.131 Uiso 1 1 calc R U .
C101 C 0.3938(2) 0.6882(2) 0.7069(3) 0.0595(14) Uani 1 1 d . . .
H84A H 0.393603 0.640581 0.713541 0.071 Uiso 1 1 calc R U .
H84B H 0.437307 0.701150 0.688115 0.071 Uiso 1 1 calc R U .
C102 C 0.3429(2) 0.7075(2) 0.6446(3) 0.0589(13) Uani 1 1 d . . .
H83A H 0.298999 0.697379 0.664593 0.071 Uiso 1 1 calc R U .
H83B H 0.345308 0.754642 0.634420 0.071 Uiso 1 1 calc R U .
C103 C 0.35554(19) 0.67081(19) 0.5691(3) 0.0478(10) Uani 1 1 d . . .
H82A H 0.350737 0.623982 0.579936 0.057 Uiso 1 1 calc R U .
H82B H 0.400936 0.678422 0.552803 0.057 Uiso 1 1 calc R U .
C104 C 0.31872(19) 0.76004(18) 0.4773(3) 0.0427(10) Uani 1 1 d . . .
H89A H 0.304579 0.787080 0.522534 0.051 Uiso 1 1 calc R U .
H89B H 0.289610 0.769454 0.432072 0.051 Uiso 1 1 calc R U .
C105 C 0.3875(2) 0.7794(2) 0.4545(3) 0.0541(13) Uani 1 1 d . . .
H86A H 0.416537 0.774614 0.500844 0.065 Uiso 1 1 calc R U .
H86B H 0.403583 0.750828 0.411652 0.065 Uiso 1 1 calc R U .
C106 C 0.3879(2) 0.8498(2) 0.4262(4) 0.0709(16) Uani 1 1 d . . .
H32A H 0.359114 0.854419 0.379582 0.085 Uiso 1 1 calc R U .
H32B H 0.371320 0.878229 0.468850 0.085 Uiso 1 1 calc R U .
C107 C 0.4564(3) 0.8704(3) 0.4038(5) 0.098(3) Uani 1 1 d . . .
H32C H 0.456022 0.915504 0.385834 0.147 Uiso 1 1 calc R U .
H32D H 0.484754 0.866368 0.450201 0.147 Uiso 1 1 calc R U .
H32E H 0.472569 0.842600 0.361091 0.147 Uiso 1 1 calc R U .
N1 N 0.56461(14) 0.56461(14) 1.000000 0.0286(8) Uani 1 2 d S T P
N2 N 0.53623(13) 0.58857(14) 0.87081(16) 0.0268(6) Uani 1 1 d . . .
N3 N 0.41094(14) 0.53487(13) 0.87161(16) 0.0272(6) Uani 1 1 d . . .
N4 N 0.56485(14) 0.43515(14) 1.000000 0.0282(8) Uani 1 2 d S T P
N5 N 0.500000 0.500000 0.7427(2) 0.0331(10) Uani 1 2 d S T P
N20 N 0.31125(15) 0.68875(15) 0.500000 0.0440(12) Uani 1 2 d S T P
O1 O 0.59458(12) 0.62995(11) 0.60069(13) 0.0275(5) Uani 1 1 d . . .
O2 O 0.65264(13) 0.73853(12) 0.62187(15) 0.0358(6) Uani 1 1 d . . .
O3 O 0.73461(15) 0.69755(14) 0.69318(16) 0.0470(7) Uani 1 1 d . . .
O4 O 0.61442(12) 0.72102(11) 0.47776(13) 0.0303(5) Uani 1 1 d . . .
O5 O 0.50599(11) 0.66202(11) 0.49926(13) 0.0288(5) Uani 1 1 d . . .
O6 O 0.65110(13) 0.48325(12) 0.62954(15) 0.0365(6) Uani 1 1 d . . .
CO1 Co 0.500000 0.500000 1.000000 0.0254(2) Uani 1 4 d S T P
CO2 Co 0.500000 0.500000 0.86261(3) 0.02409(15) Uani 1 2 d S T P
AS1 As 0.57125(2) 0.70993(2) 0.56907(2) 0.02954(11) Uani 1 1 d . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
N2 C1 N1 115.1(3) . .
N2 C1 C2 120.3(3) . .
N1 C1 C2 124.4(3) . .
C3 C2 C1 120.4(4) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 118.3(3) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
N2 C5 C4 123.6(3) . .
N2 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N3 C6 N4 115.3(3) 6_665 .
N3 C6 C7 120.4(3) 6_665 .
N4 C6 C7 124.0(3) . .
C8 C7 C6 120.4(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 118.6(4) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 118.8(4) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C9 C10 N3 124.0(3) . 6_665
C9 C10 H10 118.0 . .
N3 C10 H10 118.0 6_665 .
N5 C11 C12 180.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 C20 O2 124.5(3) . .
O3 C20 C21 121.7(4) . .
O2 C20 C21 113.7(3) . .
O1 C21 C20 111.9(3) . .
O1 C21 C22 110.5(3) . .
C20 C21 C22 110.6(3) . .
O1 C21 H21 107.9 . .
C20 C21 H21 107.9 . .
C22 C21 H21 107.9 . .
O4 C22 C23 111.8(3) 7_556 .
O4 C22 C21 110.6(3) 7_556 .
C23 C22 C21 108.5(3) . .
O4 C22 H22 108.6 7_556 .
C23 C22 H22 108.6 . .
C21 C22 H22 108.6 . .
O6 C23 O5 124.7(3) . 7_556
O6 C23 C22 121.2(3) . .
O5 C23 C22 114.2(3) 7_556 .
C101 C100 H85A 109.5 . .
C101 C100 H85B 109.5 . .
H85A C100 H85B 109.5 . .
C101 C100 H85C 109.5 . .
H85A C100 H85C 109.5 . .
H85B C100 H85C 109.5 . .
C100 C101 C102 111.2(4) . .
C100 C101 H84A 109.4 . .
C102 C101 H84A 109.4 . .
C100 C101 H84B 109.4 . .
C102 C101 H84B 109.4 . .
H84A C101 H84B 108.0 . .
C103 C102 C101 109.1(4) . .
C103 C102 H83A 109.9 . .
C101 C102 H83A 109.9 . .
C103 C102 H83B 109.9 . .
C101 C102 H83B 109.9 . .
H83A C102 H83B 108.3 . .
C102 C103 N20 114.8(3) . .
C102 C103 H82A 108.6 . .
N20 C103 H82A 108.6 . .
C102 C103 H82B 108.6 . .
N20 C103 H82B 108.6 . .
H82A C103 H82B 107.6 . .
N20 C104 C105 114.2(3) . .
N20 C104 H89A 108.7 . .
C105 C104 H89A 108.7 . .
N20 C104 H89B 108.7 . .
C105 C104 H89B 108.7 . .
H89A C104 H89B 107.6 . .
C106 C105 C104 109.4(3) . .
C106 C105 H86A 109.8 . .
C104 C105 H86A 109.8 . .
C106 C105 H86B 109.8 . .
C104 C105 H86B 109.8 . .
H86A C105 H86B 108.2 . .
C107 C106 C105 110.3(4) . .
C107 C106 H32A 109.6 . .
C105 C106 H32A 109.6 . .
C107 C106 H32B 109.6 . .
C105 C106 H32B 109.6 . .
H32A C106 H32B 108.1 . .
C106 C107 H32C 109.5 . .
C106 C107 H32D 109.5 . .
H32C C107 H32D 109.5 . .
C106 C107 H32E 109.5 . .
H32C C107 H32E 109.5 . .
H32D C107 H32E 109.5 . .
C1 N1 C1 123.2(4) . 7_557
C1 N1 CO1 118.4(2) . .
C1 N1 CO1 118.4(2) 7_557 .
C5 N2 C1 118.1(3) . .
C5 N2 CO2 121.3(2) . .
C1 N2 CO2 120.6(2) . .
C10 N3 C6 117.8(3) 6_665 6_665
C10 N3 CO2 121.5(2) 6_665 .
C6 N3 CO2 120.7(2) 6_665 .
C6 N4 C6 124.7(4) . 8_667
C6 N4 CO1 117.7(2) . .
C6 N4 CO1 117.7(2) 8_667 .
C11 N5 CO2 180.0 . .
C103 N20 C103 106.9(4) . 8_666
C103 N20 C104 111.2(2) . 8_666
C103 N20 C104 111.4(2) 8_666 8_666
C103 N20 C104 111.4(2) . .
C103 N20 C104 111.2(2) 8_666 .
C104 N20 C104 104.9(4) 8_666 .
C21 O1 AS1 115.79(19) . .
C20 O2 AS1 113.1(2) . .
C22 O4 AS1 117.1(2) 7_556 .
C23 O5 AS1 112.0(2) 7_556 .
N1 CO1 N1 180.00(12) 6_665 .
N1 CO1 N4 90.0 6_665 .
N1 CO1 N4 90.0 . .
N1 CO1 N4 90.0 6_665 6_665
N1 CO1 N4 90.0 . 6_665
N4 CO1 N4 180.0 . 6_665
N1 CO1 CO2 90.0 6_665 7_557
N1 CO1 CO2 90.0 . 7_557
N4 CO1 CO2 90.0 . 7_557
N4 CO1 CO2 90.0 6_665 7_557
N1 CO1 CO2 90.0 6_665 .
N1 CO1 CO2 90.0 . .
N4 CO1 CO2 90.0 . .
N4 CO1 CO2 90.0 6_665 .
CO2 CO1 CO2 180.0 7_557 .
N3 CO2 N3 171.22(16) . 6_665
N3 CO2 N2 88.83(11) . 6_665
N3 CO2 N2 90.55(11) 6_665 6_665
N3 CO2 N2 90.55(11) . .
N3 CO2 N2 88.84(11) 6_665 .
N2 CO2 N2 172.00(16) 6_665 .
N3 CO2 N5 94.39(8) . .
N3 CO2 N5 94.39(8) 6_665 .
N2 CO2 N5 94.00(8) 6_665 .
N2 CO2 N5 94.00(8) . .
N3 CO2 CO1 85.61(8) . .
N3 CO2 CO1 85.61(8) 6_665 .
N2 CO2 CO1 86.00(8) 6_665 .
N2 CO2 CO1 86.00(8) . .
N5 CO2 CO1 180.0 . .
O4 AS1 O1 103.76(11) . .
O4 AS1 O2 85.73(11) . .
O1 AS1 O2 85.07(10) . .
O4 AS1 O5 84.04(10) . .
O1 AS1 O5 84.41(10) . .
O2 AS1 O5 163.15(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.359(4) .
C1 N1 1.377(4) .
C1 C2 1.409(5) .
C2 C3 1.361(6) .
C2 H2 0.9500 .
C3 C4 1.399(6) .
C3 H3 0.9500 .
C4 C5 1.368(6) .
C4 H4 0.9500 .
C5 N2 1.356(4) .
C5 H5 0.9500 .
C6 N3 1.358(4) 6_665
C6 N4 1.372(4) .
C6 C7 1.408(5) .
C7 C8 1.363(6) .
C7 H7 0.9500 .
C8 C9 1.402(6) .
C8 H8 0.9500 .
C9 C10 1.349(6) .
C9 H9 0.9500 .
C10 N3 1.354(4) 6_665
C10 H10 0.9500 .
C11 N5 1.152(6) .
C11 C12 1.453(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C20 O3 1.228(5) .
C20 O2 1.306(5) .
C20 C21 1.508(5) .
C21 O1 1.418(4) .
C21 C22 1.528(5) .
C21 H21 1.0000 .
C22 O4 1.412(4) 7_556
C22 C23 1.517(5) .
C22 H22 1.0000 .
C23 O6 1.224(4) .
C23 O5 1.297(4) 7_556
C100 C101 1.485(8) .
C100 H85A 0.9800 .
C100 H85B 0.9800 .
C100 H85C 0.9800 .
C101 C102 1.539(7) .
C101 H84A 0.9900 .
C101 H84B 0.9900 .
C102 C103 1.506(7) .
C102 H83A 0.9900 .
C102 H83B 0.9900 .
C103 N20 1.526(5) .
C103 H82A 0.9900 .
C103 H82B 0.9900 .
C104 N20 1.530(4) .
C104 C105 1.527(6) .
C104 H89A 0.9900 .
C104 H89B 0.9900 .
C105 C106 1.531(6) .
C105 H86A 0.9900 .
C105 H86B 0.9900 .
C106 C107 1.526(7) .
C106 H32A 0.9900 .
C106 H32B 0.9900 .
C107 H32C 0.9800 .
C107 H32D 0.9800 .
C107 H32E 0.9800 .
N1 C1 1.377(4) 7_557
N1 CO1 1.888(4) .
N2 CO2 1.983(3) .
N3 C10 1.354(4) 6_665
N3 C6 1.358(4) 6_665
N3 CO2 1.982(3) .
N4 C6 1.372(4) 8_667
N4 CO1 1.895(4) .
N5 CO2 2.022(4) .
N20 C103 1.527(5) 8_666
N20 C104 1.530(4) 8_666
O1 AS1 1.803(2) .
O2 AS1 1.993(3) .
O4 C22 1.412(4) 7_556
O4 AS1 1.794(2) .
O5 C23 1.297(4) 7_556
O5 AS1 2.046(2) .
CO1 N1 1.888(4) 6_665
CO1 N4 1.895(4) 6_665
CO1 CO2 2.3160(6) 7_557
CO1 CO2 2.3160(6) .
CO2 N3 1.982(3) 6_665
CO2 N2 1.983(3) 6_665
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_4
N2 C1 C2 C3 -3.8(6) . .
N1 C1 C2 C3 -178.0(4) . .
C1 C2 C3 C4 2.1(7) . .
C2 C3 C4 C5 0.6(7) . .
C3 C4 C5 N2 -1.9(7) . .
N3 C6 C7 C8 -0.7(6) 6_665 .
N4 C6 C7 C8 -174.5(4) . .
C6 C7 C8 C9 -0.2(7) . .
C7 C8 C9 C10 0.9(7) . .
C8 C9 C10 N3 -0.6(7) . 6_665
O3 C20 C21 O1 175.0(3) . .
O2 C20 C21 O1 -7.1(4) . .
O3 C20 C21 C22 -61.4(4) . .
O2 C20 C21 C22 116.5(3) . .
O1 C21 C22 O4 70.2(3) . 7_556
C20 C21 C22 O4 -54.2(4) . 7_556
O1 C21 C22 C23 -52.8(3) . .
C20 C21 C22 C23 -177.2(3) . .
O4 C22 C23 O6 176.8(3) 7_556 .
C21 C22 C23 O6 -61.0(4) . .
O4 C22 C23 O5 -2.6(4) 7_556 7_556
C21 C22 C23 O5 119.7(3) . 7_556
C100 C101 C102 C103 -175.8(5) . .
C101 C102 C103 N20 -176.0(3) . .
N20 C104 C105 C106 175.1(4) . .
C104 C105 C106 C107 179.4(5) . .
N2 C1 N1 C1 156.5(3) . 7_557
C2 C1 N1 C1 -28.9(3) . 7_557
N2 C1 N1 CO1 -23.5(3) . .
C2 C1 N1 CO1 151.1(3) . .
C4 C5 N2 C1 0.3(6) . .
C4 C5 N2 CO2 -179.8(3) . .
N1 C1 N2 C5 177.3(3) . .
C2 C1 N2 C5 2.5(5) . .
N1 C1 N2 CO2 -2.6(4) . .
C2 C1 N2 CO2 -177.4(3) . .
N3 C6 N4 C6 155.6(4) 6_665 8_667
C7 C6 N4 C6 -30.2(3) . 8_667
N3 C6 N4 CO1 -24.4(4) 6_665 .
C7 C6 N4 CO1 149.8(3) . .
C102 C103 N20 C103 -177.2(4) . 8_666
C102 C103 N20 C104 -55.5(4) . 8_666
C102 C103 N20 C104 61.1(4) . .
C105 C104 N20 C103 57.8(5) . .
C105 C104 N20 C103 -61.3(5) . 8_666
C105 C104 N20 C104 178.2(5) . 8_666
C20 C21 O1 AS1 6.3(3) . .
C22 C21 O1 AS1 -117.5(2) . .
O3 C20 O2 AS1 -177.4(3) . .
C21 C20 O2 AS1 4.7(4) . .
C1 N1 CO1 N4 121.61(17) . .
C1 N1 CO1 N4 -58.39(17) 7_557 .
C1 N1 CO1 N4 -58.39(17) . 6_665
C1 N1 CO1 N4 121.61(17) 7_557 6_665
C1 N1 CO1 CO2 -148.39(17) . 7_557
C1 N1 CO1 CO2 31.61(17) 7_557 7_557
C1 N1 CO1 CO2 31.61(17) . .
C1 N1 CO1 CO2 -148.39(17) 7_557 .
C6 N4 CO1 N1 122.79(17) . 6_665
C6 N4 CO1 N1 -57.21(17) 8_667 6_665
C6 N4 CO1 N1 -57.21(17) . .
C6 N4 CO1 N1 122.79(17) 8_667 .
C6 N4 CO1 CO2 -147.21(17) . 7_557
C6 N4 CO1 CO2 32.79(17) 8_667 7_557
C6 N4 CO1 CO2 32.79(17) . .
C6 N4 CO1 CO2 -147.21(17) 8_667 .
C22 O4 AS1 O1 90.3(2) 7_556 .
C22 O4 AS1 O2 174.1(2) 7_556 .
C22 O4 AS1 O5 7.5(2) 7_556 .
C21 O1 AS1 O4 81.3(2) . .
C21 O1 AS1 O2 -3.1(2) . .
C21 O1 AS1 O5 163.7(2) . .
