#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:31:58 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570093.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_1570093
loop_
_publ_author_name
'Stühler, Merlin R.'
'Gallizioli, Cesare'
'Rupf, Susanne M.'
'Plajer, Alex J.'
_publ_section_title
;
 Ring-opening terpolymerisation of phthalic thioanhydride with carbon
 dioxide and epoxides
;
_journal_issue                   42
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4848
_journal_page_last               4855
_journal_paper_doi               10.1039/D3PY01022H
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C24 H23 Cr N2 O7, C H4 O'
_chemical_formula_sum            'C25 H27 Cr N2 O8'
_chemical_formula_weight         535.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-29
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-08-29 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.341(3)
_cell_angle_beta                 100.448(3)
_cell_angle_gamma                115.303(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7338(8)
_cell_length_b                   10.8127(8)
_cell_length_c                   11.6585(9)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.45
_cell_volume                     1164.70(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.449
_diffrn_reflns_theta_min         2.152
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8773.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0506
_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)+(0.0706P)²+2.4682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3663
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py01022h2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 1570093.cif.'
_cod_original_cell_volume        1164.70(15)
_cod_database_code               1570093
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C16(H16),
 C22(H22), C23(H23), C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C70(H70A,H70B,
 H70C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.58295(5) 0.73149(5) 0.59885(4) 0.01375(16) Uani 1 1 d . . . . .
O1 O 0.5593(2) 0.5875(2) 0.68648(19) 0.0177(5) Uani 1 1 d . . . . .
O2 O 0.3938(2) 0.6225(2) 0.48995(19) 0.0171(5) Uani 1 1 d . . . . .
O8 O 0.6618(3) 0.6420(2) 0.4850(3) 0.0174(5) Uani 1 1 d . . . . .
O3 O 0.5156(2) 0.8351(2) 0.7010(2) 0.0216(5) Uani 1 1 d . . . . .
O4 O 0.3549(3) 0.8863(3) 0.7572(2) 0.0320(6) Uani 1 1 d . . . . .
O5 O 0.2062(3) 0.9545(3) 0.9008(2) 0.0373(7) Uani 1 1 d . . . . .
H5A H 0.241280 0.931222 0.847830 0.056 Uiso 1 1 calc R U . . .
O6 O 0.1386(2) 0.4356(2) 0.3684(2) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.4610(2) 0.3752(2) 0.7833(2) 0.0204(5) Uani 1 1 d . . . . .
N1 N 0.7854(3) 0.8565(3) 0.7013(2) 0.0166(5) Uani 1 1 d . . . . .
N2 N 0.6336(3) 0.8875(2) 0.5121(2) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.8600(3) 0.9761(3) 0.6581(3) 0.0174(6) Uani 1 1 d . . . . .
C2 C 0.7798(3) 0.9946(3) 0.5595(3) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.8423(4) 1.1112(3) 0.5126(3) 0.0219(7) Uani 1 1 d . . . . .
H3 H 0.788069 1.123796 0.445545 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9848(4) 1.2084(4) 0.5656(3) 0.0250(7) Uani 1 1 d . . . . .
H4 H 1.027609 1.289504 0.535831 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0654(4) 1.1890(4) 0.6609(3) 0.0253(7) Uani 1 1 d . . . . .
H5 H 1.163412 1.255862 0.694948 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0049(3) 1.0733(3) 0.7073(3) 0.0214(7) Uani 1 1 d . . . . .
H6 H 1.061296 1.059911 0.772291 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6406(3) 0.6000(3) 0.7911(3) 0.0165(6) Uani 1 1 d . . . . .
C11 C 0.5910(3) 0.4868(3) 0.8484(3) 0.0187(7) Uani 1 1 d . . . . .
C12 C 0.6695(4) 0.4932(4) 0.9578(3) 0.0231(7) Uani 1 1 d . . . . .
H12 H 0.633418 0.417214 0.994781 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8032(4) 0.6113(4) 1.0156(3) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.857144 0.615381 1.091569 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8548(4) 0.7196(4) 0.9622(3) 0.0242(7) Uani 1 1 d . . . . .
H14 H 0.946069 0.798298 1.000862 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7755(4) 0.7177(3) 0.8503(3) 0.0204(7) Uani 1 1 d . . . . .
C16 C 0.8420(3) 0.8361(3) 0.8004(3) 0.0195(7) Uani 1 1 d . . . . .
H16 H 0.936253 0.906075 0.844215 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3328(3) 0.6588(3) 0.4018(3) 0.0156(6) Uani 1 1 d . . . . .
C21 C 0.1914(3) 0.5598(3) 0.3325(3) 0.0183(6) Uani 1 1 d . . . . .
C22 C 0.1192(3) 0.5883(3) 0.2392(3) 0.0228(7) Uani 1 1 d . . . . .
H22 H 0.024225 0.520587 0.195149 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1857(4) 0.7179(4) 0.2083(3) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.136011 0.737307 0.142933 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3215(3) 0.8154(3) 0.2726(3) 0.0196(7) Uani 1 1 d . . . . .
H24 H 0.365317 0.902932 0.251868 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3987(3) 0.7888(3) 0.3696(3) 0.0158(6) Uani 1 1 d . . . . .
C26 C 0.5446(3) 0.8944(3) 0.4252(3) 0.0164(6) Uani 1 1 d . . . . .
H26 H 0.578837 0.976661 0.395548 0.020 Uiso 1 1 calc R U . . .
C30 C 0.4063(4) 0.8040(4) 0.7434(3) 0.0250(7) Uani 1 1 d . . . . .
C31 C 0.3440(5) 0.6655(5) 0.7779(5) 0.0496(12) Uani 1 1 d . . . . .
H31A H 0.290230 0.588016 0.704924 0.074 Uiso 1 1 calc R U . . .
H31B H 0.279757 0.666044 0.827657 0.074 Uiso 1 1 calc R U . . .
H31C H 0.421595 0.652227 0.823584 0.074 Uiso 1 1 calc R U . . .
C50 C 0.2971(5) 0.9870(5) 1.0139(4) 0.0470(11) Uani 1 1 d . . . . .
H50A H 0.326150 0.913022 1.018961 0.070 Uiso 1 1 calc R U . . .
H50B H 0.247313 0.993053 1.075430 0.070 Uiso 1 1 calc R U . . .
H50C H 0.382149 1.077876 1.027248 0.070 Uiso 1 1 calc R U . . .
C60 C -0.0044(4) 0.3326(4) 0.3048(3) 0.0279(8) Uani 1 1 d . . . . .
H60A H -0.013973 0.315453 0.218000 0.042 Uiso 1 1 calc R U . . .
H60B H -0.071094 0.367103 0.323278 0.042 Uiso 1 1 calc R U . . .
H60C H -0.026291 0.244278 0.329377 0.042 Uiso 1 1 calc R U . . .
C70 C 0.4110(4) 0.2539(3) 0.8321(3) 0.0241(7) Uani 1 1 d . . . . .
H70A H 0.325199 0.176286 0.773879 0.036 Uiso 1 1 calc R U . . .
H70B H 0.387630 0.277689 0.907005 0.036 Uiso 1 1 calc R U . . .
H70C H 0.485913 0.224863 0.848847 0.036 Uiso 1 1 calc R U . . .
H8A H 0.684(5) 0.595(5) 0.511(4) 0.038(14) Uiso 1 1 d . . . . .
H8B H 0.618(5) 0.616(5) 0.435(4) 0.025(14) Uiso 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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr01 O8 89.74(10) . . ?
O1 Cr01 O3 96.25(9) . . ?
O1 Cr01 N1 91.77(10) . . ?
O1 Cr01 N2 172.89(10) . . ?
O2 Cr01 O1 93.38(9) . . ?
O2 Cr01 O8 90.07(10) . . ?
O2 Cr01 O3 91.12(10) . . ?
O2 Cr01 N1 174.59(10) . . ?
O2 Cr01 N2 92.63(9) . . ?
O3 Cr01 O8 173.82(10) . . ?
O3 Cr01 N1 89.98(10) . . ?
O3 Cr01 N2 87.42(10) . . ?
N1 Cr01 O8 88.28(11) . . ?
N1 Cr01 N2 82.12(10) . . ?
N2 Cr01 O8 86.46(10) . . ?
C10 O1 Cr01 127.73(19) . . ?
C20 O2 Cr01 127.70(19) . . ?
Cr01 O8 H8A 111(4) . . ?
Cr01 O8 H8B 108(4) . . ?
H8A O8 H8B 117(6) . . ?
C30 O3 Cr01 136.2(2) . . ?
C50 O5 H5A 109.5 . . ?
C21 O6 C60 116.2(3) . . ?
C11 O7 C70 116.1(2) . . ?
C1 N1 Cr01 113.1(2) . . ?
C16 N1 Cr01 124.5(2) . . ?
C16 N1 C1 122.3(3) . . ?
C2 N2 Cr01 112.63(19) . . ?
C26 N2 Cr01 124.6(2) . . ?
C26 N2 C2 122.7(3) . . ?
C2 C1 N1 116.1(3) . . ?
C6 C1 N1 124.5(3) . . ?
C6 C1 C2 119.4(3) . . ?
C1 C2 N2 115.8(3) . . ?
C3 C2 N2 123.7(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
O1 C10 C11 118.2(3) . . ?
O1 C10 C15 124.4(3) . . ?
C15 C10 C11 117.4(3) . . ?
O7 C11 C10 113.6(3) . . ?
C12 C11 O7 125.0(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 119.7(3) . . ?
C10 C15 C16 123.5(3) . . ?
C14 C15 C16 116.7(3) . . ?
N1 C16 C15 126.2(3) . . ?
N1 C16 H16 116.9 . . ?
C15 C16 H16 116.9 . . ?
O2 C20 C21 117.6(3) . . ?
O2 C20 C25 124.8(3) . . ?
C25 C20 C21 117.5(3) . . ?
O6 C21 C20 113.2(3) . . ?
C22 C21 O6 125.0(3) . . ?
C22 C21 C20 121.8(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C26 123.8(3) . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 C26 116.6(3) . . ?
N2 C26 C25 125.9(3) . . ?
N2 C26 H26 117.0 . . ?
C25 C26 H26 117.0 . . ?
O3 C30 C31 118.1(3) . . ?
O4 C30 O3 121.0(3) . . ?
O4 C30 C31 120.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
O5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C70 H70A 109.5 . . ?
O7 C70 H70B 109.5 . . ?
O7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr01 O1 1.936(2) . ?
Cr01 O2 1.926(2) . ?
Cr01 O8 2.037(3) . ?
Cr01 O3 1.953(2) . ?
Cr01 N1 2.014(3) . ?
Cr01 N2 2.019(2) . ?
O1 C10 1.316(4) . ?
O2 C20 1.315(4) . ?
O8 H8A 0.72(5) . ?
O8 H8B 0.62(5) . ?
O3 C30 1.286(4) . ?
O4 C30 1.239(4) . ?
O5 H5A 0.8400 . ?
O5 C50 1.386(5) . ?
O6 C21 1.378(4) . ?
O6 C60 1.425(4) . ?
O7 C11 1.375(4) . ?
O7 C70 1.434(4) . ?
N1 C1 1.421(4) . ?
N1 C16 1.298(4) . ?
N2 C2 1.434(4) . ?
N2 C26 1.294(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C6 H6 0.9500 . ?
C10 C11 1.427(4) . ?
C10 C15 1.414(4) . ?
C11 C12 1.370(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(5) . ?
C15 C16 1.440(4) . ?
C16 H16 0.9500 . ?
C20 C21 1.420(4) . ?
C20 C25 1.420(4) . ?
C21 C22 1.369(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(4) . ?
C25 C26 1.437(4) . ?
C26 H26 0.9500 . ?
C30 C31 1.506(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr01 O1 C10 C11 170.2(2) . . . . ?
Cr01 O1 C10 C15 -10.6(5) . . . . ?
Cr01 O2 C20 C21 179.6(2) . . . . ?
Cr01 O2 C20 C25 0.8(4) . . . . ?
Cr01 O3 C30 O4 -145.9(3) . . . . ?
Cr01 O3 C30 C31 35.1(5) . . . . ?
Cr01 N1 C1 C2 5.1(3) . . . . ?
Cr01 N1 C1 C6 -175.0(3) . . . . ?
Cr01 N1 C16 C15 4.6(5) . . . . ?
Cr01 N2 C2 C1 -1.9(3) . . . . ?
Cr01 N2 C2 C3 177.9(3) . . . . ?
Cr01 N2 C26 C25 -4.8(4) . . . . ?
O1 C10 C11 O7 0.9(4) . . . . ?
O1 C10 C11 C12 -179.4(3) . . . . ?
O1 C10 C15 C14 -179.4(3) . . . . ?
O1 C10 C15 C16 -2.3(5) . . . . ?
O2 C20 C21 O6 -0.9(4) . . . . ?
O2 C20 C21 C22 179.9(3) . . . . ?
O2 C20 C25 C24 180.0(3) . . . . ?
O2 C20 C25 C26 3.8(5) . . . . ?
O6 C21 C22 C23 -178.2(3) . . . . ?
O7 C11 C12 C13 178.5(3) . . . . ?
N1 C1 C2 N2 -2.1(4) . . . . ?
N1 C1 C2 C3 178.1(3) . . . . ?
N1 C1 C6 C5 -177.6(3) . . . . ?
N2 C2 C3 C4 -180.0(3) . . . . ?
C1 N1 C16 C15 -179.2(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 N2 C26 C25 177.2(3) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C6 C1 C2 N2 178.0(3) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C10 C15 C16 N1 5.2(6) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C11 C10 C15 C16 176.9(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C13 C14 C15 C10 -1.0(5) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 N1 -177.6(3) . . . . ?
C15 C10 C11 O7 -178.3(3) . . . . ?
C15 C10 C11 C12 1.3(5) . . . . ?
C16 N1 C1 C2 -171.6(3) . . . . ?
C16 N1 C1 C6 8.4(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C20 C25 C26 N2 -1.4(5) . . . . ?
C21 C20 C25 C24 1.1(4) . . . . ?
C21 C20 C25 C26 -175.1(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C23 C24 C25 C26 175.5(3) . . . . ?
C24 C25 C26 N2 -177.7(3) . . . . ?
C25 C20 C21 O6 178.1(3) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C26 N2 C2 C1 176.3(3) . . . . ?
C26 N2 C2 C3 -3.9(5) . . . . ?
C60 O6 C21 C20 178.4(3) . . . . ?
C60 O6 C21 C22 -2.4(5) . . . . ?
C70 O7 C11 C10 175.4(3) . . . . ?
C70 O7 C11 C12 -4.2(5) . . . . ?
