#------------------------------------------------------------------------------
#$Date: 2025-04-05 07:25:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573034.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_1573034
loop_
_publ_author_name
'Pinson, Dana M.'
'Eckstrom, Francesca D.'
'Ostrom, Gregory S.'
'Randall McClain, K.'
'Baldwin, Lawrence C.'
'Harvey, Benjamin G.'
_publ_section_title
;
 [Ru]-Catalyzed olefin metathesis and ethenolysis for the synthesis and
 recycling of bio-based polycarbonates and polycyanurates
;
_journal_issue                   2
_journal_name_full               'Polymer Chemistry'
_journal_page_first              133
_journal_page_last               148
_journal_paper_doi               10.1039/D4PY00940A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C33 H33 N3 O6'
_chemical_formula_sum            'C33 H33 N3 O6'
_chemical_formula_weight         567.646
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.691(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0353(5)
_cell_length_b                   11.7214(5)
_cell_length_c                   20.1820(8)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.40
_cell_volume                     2937.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37621
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.9254.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200.811
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.0397
_refine_diff_density_min         -1.0028
_refine_diff_density_rms         0.0752
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             10.0083
_refine_ls_goodness_of_fit_ref   1.0610
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0610
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          -0.0026
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0789P)²+4.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1828
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -10
_reflns_number_gt                4315
_reflns_number_total             5374
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4py00940a2.cif
_cod_data_source_block           RM_DMP_2_67_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573032--1573034.cif.'
_cod_database_code               1573034
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00X(H00g,H00j), C00Y(H00k,H00m), C00Z(H00q,H00s)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P),
 C00R(H00R), C00T(H00T), C00U(H00U), C010(H010), C012(H012), C015(H015)
2.c X=CH2 refined with riding coordinates:
 C013(H01d,H01e), C014(H01f,H01g), C016(H01h,H01i)
2.d Idealised Me refined as rotating group:
 C00V(H00a,H00b,H00c), C00W(H00d,H00e,H00f), C011(H01a,H01b,H01c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O001 O 0.38016(15) 0.27777(15) 0.54647(9) 0.0285(4) Uani 1.000000 .
O002 O 0.56207(14) 0.36072(16) 0.39355(9) 0.0267(4) Uani 1.000000 .
O003 O 0.26944(15) 0.56787(16) 0.39432(10) 0.0298(4) Uani 1.000000 .
O004 O 0.34197(15) 0.06304(17) 0.50328(10) 0.0334(5) Uani 1.000000 .
O005 O 0.43768(17) 0.33326(19) 0.26138(10) 0.0372(5) Uani 1.000000 .
O006 O 0.07554(17) 0.47426(19) 0.33999(11) 0.0414(5) Uani 1.000000 .
N007 N 0.47618(17) 0.31325(18) 0.46981(11) 0.0228(5) Uani 1.000000 .
N008 N 0.41489(17) 0.46962(19) 0.39141(11) 0.0244(5) Uani 1.000000 .
N009 N 0.32085(17) 0.41954(18) 0.47168(11) 0.0244(5) Uani 1.000000 .
C00A C 0.4797(2) 0.3837(2) 0.41827(12) 0.0226(5) Uani 1.000000 .
C00B C 0.3950(2) 0.3378(2) 0.49368(13) 0.0227(5) Uani 1.000000 .
C00C C 0.4303(2) 0.0800(2) 0.55943(13) 0.0260(6) Uani 1.000000 .
C00D C 0.3367(2) 0.4814(2) 0.42101(13) 0.0237(5) Uani 1.000000 .
C00E C 0.4545(2) 0.1928(2) 0.57932(13) 0.0258(6) Uani 1.000000 .
C00F C 0.1877(2) 0.5925(2) 0.42463(15) 0.0287(6) Uani 1.000000 .
C00G C 0.5775(2) 0.4329(2) 0.34135(14) 0.0288(6) Uani 1.000000 .
C00H C 0.4958(2) -0.0053(2) 0.59755(14) 0.0298(6) Uani 1.000000 .
H00H H 0.4813(2) -0.0827(2) 0.58396(14) 0.0357(7) Uiso 1.000000 R
C00I C 0.6582(2) 0.5117(3) 0.35918(15) 0.0319(6) Uani 1.000000 .
H00I H 0.6995(2) 0.5222(3) 0.40644(15) 0.0383(8) Uiso 1.000000 R
C00J C 0.0853(2) 0.5486(2) 0.39361(15) 0.0306(6) Uani 1.000000 .
C00K C 0.5824(2) 0.0208(3) 0.65531(14) 0.0326(6) Uani 1.000000 .
C00L C 0.5405(2) 0.2207(2) 0.63565(14) 0.0318(6) Uani 1.000000 .
H00L H 0.5561(2) 0.2982(2) 0.64845(14) 0.0381(8) Uiso 1.000000 R
C00M C 0.5154(2) 0.4142(3) 0.27236(14) 0.0326(6) Uani 1.000000 .
C00N C 0.6044(2) 0.1343(3) 0.67362(15) 0.0349(7) Uani 1.000000 .
H00N H 0.6640(2) 0.1531(3) 0.71272(15) 0.0418(8) Uiso 1.000000 R
C00O C 0.2078(2) 0.6662(2) 0.47955(15) 0.0322(6) Uani 1.000000 .
H00O H 0.2782(2) 0.6960(2) 0.49969(15) 0.0387(8) Uiso 1.000000 R
C00P C 0.0028(2) 0.5823(2) 0.41965(16) 0.0351(7) Uani 1.000000 .
H00P H -0.0680(2) 0.5541(2) 0.39863(16) 0.0421(8) Uiso 1.000000 R
C00Q C 0.0219(2) 0.6564(3) 0.47585(16) 0.0355(7) Uani 1.000000 .
C00R C 0.5384(2) 0.4792(3) 0.22107(15) 0.0363(7) Uani 1.000000 .
H00R H 0.4980(2) 0.4676(3) 0.17374(15) 0.0436(8) Uiso 1.000000 R
C00S C 0.6185(3) 0.5597(3) 0.23773(16) 0.0400(7) Uani 1.000000 .
C00T C 0.1251(2) 0.6976(3) 0.50585(16) 0.0363(7) Uani 1.000000 .
H00T H 0.1394(2) 0.7476(3) 0.54466(16) 0.0435(8) Uiso 1.000000 R
C00U C 0.6790(2) 0.5766(3) 0.30685(17) 0.0390(7) Uani 1.000000 .
H00U H 0.7345(2) 0.6324(3) 0.31835(17) 0.0468(9) Uiso 1.000000 R
C00V C 0.3064(3) -0.0516(3) 0.48760(17) 0.0394(7) Uani 1.000000 .
H00a H 0.2390(10) -0.0520(3) 0.4491(8) 0.0591(11) Uiso 1.000000 GR
H00b H 0.3614(8) -0.0948(5) 0.4742(11) 0.0591(11) Uiso 1.000000 GR
H00c H 0.2945(17) -0.0868(6) 0.5287(4) 0.0591(11) Uiso 1.000000 GR
C00W C 0.3793(3) 0.3080(3) 0.19043(15) 0.0443(8) Uani 1.000000 .
H00d H 0.4298(3) 0.2840(19) 0.1657(3) 0.0664(12) Uiso 1.000000 GR
H00e H 0.3278(14) 0.2465(14) 0.18894(16) 0.0664(12) Uiso 1.000000 GR
H00f H 0.3406(15) 0.3763(6) 0.1681(4) 0.0664(12) Uiso 1.000000 GR
C00X C -0.0693(3) 0.6912(3) 0.50375(19) 0.0463(8) Uani 1.000000 .
H00g H -0.1295(3) 0.6370(3) 0.48534(19) 0.0555(10) Uiso 1.000000 R
H00j H -0.0441(3) 0.6822(3) 0.55494(19) 0.0555(10) Uiso 1.000000 R
C00Y C 0.6490(3) -0.0744(3) 0.69773(17) 0.0460(8) Uani 1.000000 .
H00k H 0.6877(3) -0.0442(3) 0.74445(17) 0.0552(10) Uiso 1.000000 R
H00m H 0.5994(3) -0.1347(3) 0.70387(17) 0.0552(10) Uiso 1.000000 R
C00Z C 0.6408(3) 0.6299(3) 0.18024(19) 0.0499(9) Uani 1.000000 .
H00q H 0.5851(3) 0.6130(3) 0.13563(19) 0.0599(11) Uiso 1.000000 R
H00s H 0.6359(3) 0.7120(3) 0.19039(19) 0.0599(11) Uiso 1.000000 R
C010 C 0.7493(3) 0.6057(3) 0.17300(17) 0.0460(8) Uani 1.000000 .
H010 H 0.7632(3) 0.5319(3) 0.15824(17) 0.0552(10) Uiso 1.000000 R
C011 C -0.0311(3) 0.4349(4) 0.3042(2) 0.0566(10) Uani 1.000000 .
H01a H -0.0286(4) 0.3836(19) 0.2664(9) 0.0848(15) Uiso 1.000000 GR
H01b H -0.0603(9) 0.394(2) 0.3368(4) 0.0848(15) Uiso 1.000000 GR
H01c H -0.0773(6) 0.5004(4) 0.2849(12) 0.0848(15) Uiso 1.000000 GR
C012 C -0.1112(3) 0.8058(4) 0.4881(2) 0.0656(11) Uani 1.000000 .
H012 H -0.1732(3) 0.8246(4) 0.5012(2) 0.0787(14) Uiso 1.000000 R
C013 C 0.8154(3) -0.1588(4) 0.6836(3) 0.0740(14) Uani 1.000000 .
H01d H 0.8616(3) -0.1539(4) 0.7301(3) 0.0888(16) Uiso 1.000000 R
H01e H 0.8413(3) -0.1905(4) 0.6484(3) 0.0888(16) Uiso 1.000000 R
C014 C 0.8247(4) 0.6807(4) 0.1859(2) 0.0738(13) Uani 1.000000 .
H01f H 0.8125(4) 0.7550(4) 0.2008(2) 0.0885(15) Uiso 1.000000 R
H01g H 0.8927(4) 0.6618(4) 0.1807(2) 0.0885(15) Uiso 1.000000 R
C015 C 0.7254(5) -0.1254(4) 0.6696(3) 0.106(2) Uani 1.000000 .
H015 H 0.6918(5) -0.1371(4) 0.6213(3) 0.127(3) Uiso 1.000000 R
C016 C -0.0726(5) 0.8849(5) 0.4580(3) 0.109(2) Uani 1.000000 .
H01h H -0.0107(5) 0.8703(5) 0.4439(3) 0.131(3) Uiso 1.000000 R
H01i H -0.1062(5) 0.9577(5) 0.4501(3) 0.131(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C00E O001 C00B 120.09(19) . . ?
C00G O002 C00A 117.9(2) . . ?
C00F O003 C00D 117.9(2) . . ?
C00V O004 C00C 117.2(2) . . ?
C00W O005 C00M 116.8(2) . . ?
C011 O006 C00J 116.6(2) . . ?
C00B N007 C00A 111.7(2) . . ?
C00D N008 C00A 112.0(2) . . ?
C00D N009 C00B 112.5(2) . . ?
N007 C00A O002 112.6(2) . . ?
N008 C00A O002 119.0(2) . . ?
N008 C00A N007 128.3(2) . . ?
N007 C00B O001 120.1(2) . . ?
N009 C00B O001 112.1(2) . . ?
N009 C00B N007 127.8(2) . . ?
C00E C00C O004 116.0(2) . . ?
C00H C00C O004 125.4(2) . . ?
C00H C00C C00E 118.6(2) . . ?
N008 C00D O003 113.1(2) . . ?
N009 C00D O003 119.3(2) . . ?
N009 C00D N008 127.6(2) . . ?
C00C C00E O001 118.3(2) . . ?
C00L C00E O001 119.6(2) . . ?
C00L C00E C00C 121.5(2) . . ?
C00J C00F O003 118.5(2) . . ?
C00O C00F O003 119.8(2) . . ?
C00O C00F C00J 121.4(3) . . ?
C00I C00G O002 118.8(2) . . ?
C00M C00G O002 118.6(2) . . ?
C00M C00G C00I 122.3(3) . . ?
H00H C00H C00C 119.55(16) . . ?
C00K C00H C00C 120.9(3) . . ?
C00K C00H H00H 119.55(17) . . ?
H00I C00I C00G 120.58(16) . . ?
C00U C00I C00G 118.8(3) . . ?
C00U C00I H00I 120.58(18) . . ?
C00F C00J O006 116.1(2) . . ?
C00P C00J O006 125.7(3) . . ?
C00P C00J C00F 118.2(3) . . ?
C00N C00K C00H 119.0(3) . . ?
C00Y C00K C00H 119.6(3) . . ?
C00Y C00K C00N 121.4(3) . . ?
H00L C00L C00E 120.42(16) . . ?
C00N C00L C00E 119.2(3) . . ?
C00N C00L H00L 120.42(17) . . ?
C00G C00M O005 116.7(2) . . ?
C00R C00M O005 125.5(3) . . ?
C00R C00M C00G 117.8(3) . . ?
C00L C00N C00K 120.9(3) . . ?
H00N C00N C00K 119.57(17) . . ?
H00N C00N C00L 119.57(17) . . ?
H00O C00O C00F 120.08(16) . . ?
C00T C00O C00F 119.8(3) . . ?
C00T C00O H00O 120.08(18) . . ?
H00P C00P C00J 119.39(17) . . ?
C00Q C00P C00J 121.2(3) . . ?
C00Q C00P H00P 119.39(17) . . ?
C00T C00Q C00P 119.0(3) . . ?
C00X C00Q C00P 120.3(3) . . ?
C00X C00Q C00T 120.7(3) . . ?
H00R C00R C00M 119.50(18) . . ?
C00S C00R C00M 121.0(3) . . ?
C00S C00R H00R 119.50(18) . . ?
C00U C00S C00R 120.1(3) . . ?
C00Z C00S C00R 119.5(3) . . ?
C00Z C00S C00U 120.4(3) . . ?
C00Q C00T C00O 120.3(3) . . ?
H00T C00T C00O 119.83(18) . . ?
H00T C00T C00Q 119.83(18) . . ?
C00S C00U C00I 120.0(3) . . ?
H00U C00U C00I 120.01(18) . . ?
H00U C00U C00S 120.01(18) . . ?
H00a C00V O004 109.5 . . ?
H00b C00V O004 109.5 . . ?
H00b C00V H00a 109.5 . . ?
H00c C00V O004 109.5 . . ?
H00c C00V H00a 109.5 . . ?
H00c C00V H00b 109.5 . . ?
H00d C00W O005 109.5 . . ?
H00e C00W O005 109.5 . . ?
H00e C00W H00d 109.5 . . ?
H00f C00W O005 109.5 . . ?
H00f C00W H00d 109.5 . . ?
H00f C00W H00e 109.5 . . ?
H00g C00X C00Q 108.05(18) . . ?
H00j C00X C00Q 108.05(18) . . ?
H00j C00X H00g 107.3 . . ?
C012 C00X C00Q 117.0(3) . . ?
C012 C00X H00g 108.1(2) . . ?
C012 C00X H00j 108.1(2) . . ?
H00k C00Y C00K 108.32(17) . . ?
H00m C00Y C00K 108.32(18) . . ?
H00m C00Y H00k 107.4 . . ?
C015 C00Y C00K 115.9(3) . . ?
C015 C00Y H00k 108.3(3) . . ?
C015 C00Y H00m 108.3(3) . . ?
H00q C00Z C00S 109.2(2) . . ?
H00s C00Z C00S 109.16(18) . . ?
H00s C00Z H00q 107.9 . . ?
C010 C00Z C00S 112.2(3) . . ?
C010 C00Z H00q 109.2(2) . . ?
C010 C00Z H00s 109.2(2) . . ?
H010 C010 C00Z 118.7(2) . . ?
C014 C010 C00Z 122.6(4) . . ?
C014 C010 H010 118.7(3) . . ?
H01a C011 O006 109.5 . . ?
H01b C011 O006 109.5 . . ?
H01b C011 H01a 109.5 . . ?
H01c C011 O006 109.5 . . ?
H01c C011 H01a 109.5 . . ?
H01c C011 H01b 109.5 . . ?
H012 C012 C00X 116.8(2) . . ?
C016 C012 C00X 126.5(4) . . ?
C016 C012 H012 116.8(3) . . ?
H01e C013 H01d 120.0 . . ?
C015 C013 H01d 120.0 . . ?
C015 C013 H01e 120.0 . . ?
H01f C014 C010 120.0 . . ?
H01g C014 C010 120.0 . . ?
H01g C014 H01f 120.0 . . ?
C013 C015 C00Y 143.8(7) . . ?
H015 C015 C00Y 108.1(3) . . ?
H015 C015 C013 108.1(4) . . ?
H01h C016 C012 120.0 . . ?
H01i C016 C012 120.0 . . ?
H01i C016 H01h 120.0 . . ?
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
O001 C00B 1.339(3) . ?
O001 C00E 1.407(3) . ?
O002 C00A 1.342(3) . ?
O002 C00G 1.412(3) . ?
O003 C00D 1.341(3) . ?
O003 C00F 1.410(3) . ?
O004 C00C 1.362(3) . ?
O004 C00V 1.425(4) . ?
O005 C00M 1.357(4) . ?
O005 C00W 1.433(3) . ?
O006 C00J 1.365(3) . ?
O006 C011 1.434(4) . ?
N007 C00A 1.340(3) . ?
N007 C00B 1.320(3) . ?
N008 C00A 1.320(3) . ?
N008 C00D 1.336(3) . ?
N009 C00B 1.338(3) . ?
N009 C00D 1.320(3) . ?
C00C C00E 1.391(4) . ?
C00C C00H 1.386(4) . ?
C00E C00L 1.372(4) . ?
C00F C00J 1.389(4) . ?
C00F C00O 1.366(4) . ?
C00G C00I 1.364(4) . ?
C00G C00M 1.399(4) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.388(4) . ?
C00I H00I 0.9500 . ?
C00I C00U 1.394(4) . ?
C00J C00P 1.391(4) . ?
C00K C00N 1.387(4) . ?
C00K C00Y 1.510(4) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.385(4) . ?
C00M C00R 1.389(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00T 1.389(4) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.390(4) . ?
C00Q C00T 1.383(4) . ?
C00Q C00X 1.518(4) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.372(5) . ?
C00S C00U 1.392(5) . ?
C00S C00Z 1.520(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00a 0.9800 . ?
C00V H00b 0.9800 . ?
C00V H00c 0.9800 . ?
C00W H00d 0.9800 . ?
C00W H00e 0.9800 . ?
C00W H00f 0.9800 . ?
C00X H00g 0.9900 . ?
C00X H00j 0.9900 . ?
C00X C012 1.448(5) . ?
C00Y H00k 0.9900 . ?
C00Y H00m 0.9900 . ?
C00Y C015 1.420(6) . ?
C00Z H00q 0.9900 . ?
C00Z H00s 0.9900 . ?
C00Z C010 1.493(5) . ?
C010 H010 0.9500 . ?
C010 C014 1.285(5) . ?
C011 H01a 0.9800 . ?
C011 H01b 0.9800 . ?
C011 H01c 0.9800 . ?
C012 H012 0.9500 . ?
C012 C016 1.290(6) . ?
C013 H01d 0.9500 . ?
C013 H01e 0.9500 . ?
C013 C015 1.187(6) . ?
C014 H01f 0.9500 . ?
C014 H01g 0.9500 . ?
C015 H015 0.9500 . ?
C016 H01h 0.9500 . ?
C016 H01i 0.9500 . ?
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
O001 C00B N007 C00A -178.5(2) . . . . ?
O001 C00B N009 C00D 178.1(2) . . . . ?
O001 C00E C00C O004 7.9(3) . . . . ?
O001 C00E C00C C00H -171.7(2) . . . . ?
O001 C00E C00L C00N 170.9(2) . . . . ?
O002 C00A N007 C00B 179.6(2) . . . . ?
O002 C00A N008 C00D 179.7(2) . . . . ?
O002 C00G C00I C00U 174.9(2) . . . . ?
O002 C00G C00M O005 5.5(3) . . . . ?
O002 C00G C00M C00R -174.3(2) . . . . ?
O003 C00D N008 C00A -179.7(2) . . . . ?
O003 C00D N009 C00B -179.0(2) . . . . ?
O003 C00F C00J O006 6.8(3) . . . . ?
O003 C00F C00J C00P -173.8(2) . . . . ?
O003 C00F C00O C00T 174.9(2) . . . . ?
O004 C00C C00E C00L 179.1(2) . . . . ?
O004 C00C C00H C00K -178.1(3) . . . . ?
O005 C00M C00G C00I 179.9(2) . . . . ?
O005 C00M C00R C00S 179.6(3) . . . . ?
O006 C00J C00F C00O -178.9(2) . . . . ?
O006 C00J C00P C00Q 178.3(3) . . . . ?
N007 C00A N008 C00D -1.3(3) . . . . ?
N007 C00B N009 C00D -1.5(3) . . . . ?
N008 C00D N009 C00B 0.5(3) . . . . ?
C00C C00E C00L C00N -0.2(3) . . . . ?
C00C C00H C00K C00N -1.5(3) . . . . ?
C00C C00H C00K C00Y 177.0(3) . . . . ?
C00E C00L C00N C00K 0.1(3) . . . . ?
C00F C00J C00P C00Q -1.0(3) . . . . ?
C00F C00O C00T C00Q -1.3(3) . . . . ?
C00G C00I C00U C00S -0.6(3) . . . . ?
C00G C00M C00R C00S -0.7(3) . . . . ?
C00H C00K C00N C00L 0.8(3) . . . . ?
C00H C00K C00Y C015 78.7(4) . . . . ?
C00I C00U C00S C00R -0.0(3) . . . . ?
C00I C00U C00S C00Z -179.8(3) . . . . ?
C00J C00P C00Q C00T 0.4(3) . . . . ?
C00J C00P C00Q C00X -179.5(3) . . . . ?
C00K C00Y C015 C013 136.1(5) . . . . ?
C00M C00R C00S C00U 0.7(3) . . . . ?
C00M C00R C00S C00Z -179.5(3) . . . . ?
C00O C00T C00Q C00P 0.8(4) . . . . ?
C00O C00T C00Q C00X -179.3(3) . . . . ?
C00P C00Q C00X C012 -105.9(4) . . . . ?
C00Q C00X C012 C016 -6.6(5) . . . . ?
C00R C00S C00Z C010 -114.4(3) . . . . ?
C00S C00Z C010 C014 -114.4(4) . . . . ?
