#------------------------------------------------------------------------------
#$Date: 2026-02-12 23:21:37 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304287 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/15/7251546.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_7251546
loop_
_publ_author_name
'Amarne, Hazem'
'Stirk, Alexander J.'
'O'Keefe, Christopher A.'
'Schurko, Robert W.'
'Loeb, Stephen J.'
_publ_section_title
;
 A dynamic pcu MOF(Zn) containing a ditopic T-shaped [2]rotaxane linker
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              631
_journal_page_last               634
_journal_paper_doi               10.1039/D5CE01108F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C33 H30 N2 O6, C18 H36 O6'
_chemical_formula_sum            'C51 H66 N2 O12'
_chemical_formula_weight         899.099
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-11-05 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.8567(14)
_cell_angle_beta                 101.6512(14)
_cell_angle_gamma                106.4516(14)
_cell_formula_units_Z            2
_cell_length_a                   12.1185(3)
_cell_length_b                   12.6366(3)
_cell_length_c                   16.8865(3)
_cell_measurement_reflns_used    8386
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      2.73
_cell_volume                     2376.66(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69695
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        66.5950
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.726
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             967.223
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate and hexanes'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9518
_refine_diff_density_min         -0.5688
_refine_diff_density_rms         0.0962
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             16.1824
_refine_ls_goodness_of_fit_ref   1.0556
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0556
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0407P)²+2.0968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5619
_reflns_number_total             8386
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce01108f2.cif
_cod_data_source_block           cu_AS80OEt_0m
_cod_database_code               7251546
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C23(H23a,H23b), C34(H34a,H34b), C35(H35a,H35b), C36(H36a,H36b),
 C37(H37a,H37b), C38(H38a,H38b), C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b),
  C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,
 H46b), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b), C50(H50a,H50b),
 C51(H51a,H51b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C27(H27), C30(H30), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C24(H24a,H24b,H24c), C29(H29a,H29b,H29c), C33(H33a,H33b,H33c)
;
_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,-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_refinement_flags_posn
O1 O 0.0261(2) 0.37124(18) 1.25859(14) 0.0573(7) Uani 1.000000 .
O2 O 0.15262(19) 0.51330(16) 1.22429(13) 0.0433(5) Uani 1.000000 .
O3 O 0.3740(2) -0.40668(18) 0.61297(14) 0.0491(6) Uani 1.000000 .
O4 O 0.52444(18) -0.39961(17) 0.71750(13) 0.0423(5) Uani 1.000000 .
O5 O 0.07997(19) 0.38535(19) 0.63945(13) 0.0469(6) Uani 1.000000 .
O6 O 0.36724(17) 0.24889(16) 0.54845(11) 0.0345(5) Uani 1.000000 .
N1 N 0.20761(17) 0.17359(16) 0.86205(12) 0.0193(5) Uani 1.000000 .
H1 H 0.18163(17) 0.23085(16) 0.87330(12) 0.0231(6) Uiso 1.000000 R
N2 N 0.26843(18) 0.04779(17) 0.79002(12) 0.0215(5) Uani 1.000000 .
C1 C 0.2004(3) 0.6154(3) 1.3656(3) 0.0736(13) Uani 1.000000 .
H1a H 0.1849(17) 0.5459(6) 1.3871(7) 0.1104(19) Uiso 1.000000 GR
H1b H 0.2841(3) 0.642(2) 1.3644(4) 0.1104(19) Uiso 1.000000 GR
H1c H 0.1829(17) 0.6731(17) 1.4015(5) 0.1104(19) Uiso 1.000000 GR
C2 C 0.1239(3) 0.5929(3) 1.2813(2) 0.0534(9) Uani 1.000000 .
H2a H 0.1344(3) 0.6645(3) 1.2616(2) 0.0640(11) Uiso 1.000000 R
H2b H 0.0396(3) 0.5618(3) 1.2822(2) 0.0640(11) Uiso 1.000000 R
C3 C 0.0950(2) 0.4040(2) 1.21836(17) 0.0317(7) Uani 1.000000 .
C4 C 0.1272(2) 0.3293(2) 1.15761(16) 0.0279(6) Uani 1.000000 .
C5 C 0.2124(2) 0.3699(2) 1.11516(16) 0.0282(6) Uani 1.000000 .
H5 H 0.2512(2) 0.4488(2) 1.12376(16) 0.0339(8) Uiso 1.000000 R
C6 C 0.2405(2) 0.2959(2) 1.06056(16) 0.0261(6) Uani 1.000000 .
H6 H 0.2977(2) 0.3246(2) 1.03123(16) 0.0313(7) Uiso 1.000000 R
C7 C 0.1861(2) 0.1799(2) 1.04795(15) 0.0223(6) Uani 1.000000 .
C8 C 0.0988(2) 0.1404(2) 1.08934(16) 0.0276(6) Uani 1.000000 .
H8 H 0.0589(2) 0.0617(2) 1.08023(16) 0.0331(7) Uiso 1.000000 R
C9 C 0.0698(2) 0.2140(2) 1.14315(16) 0.0320(7) Uani 1.000000 .
H9 H 0.0100(2) 0.1856(2) 1.17059(16) 0.0384(8) Uiso 1.000000 R
C10 C 0.2222(2) 0.0989(2) 0.99541(15) 0.0225(6) Uani 1.000000 .
C11 C 0.2300(2) 0.1025(2) 0.91407(15) 0.0204(6) Uani 1.000000 .
C12 C 0.2657(2) 0.0232(2) 0.86712(15) 0.0209(6) Uani 1.000000 .
C13 C 0.2956(2) -0.0644(2) 0.90013(15) 0.0231(6) Uani 1.000000 .
C14 C 0.2893(2) -0.0667(2) 0.98091(16) 0.0289(6) Uani 1.000000 .
H14 H 0.3101(2) -0.1235(2) 1.00604(16) 0.0347(8) Uiso 1.000000 R
C15 C 0.2532(2) 0.0120(2) 1.02636(16) 0.0280(6) Uani 1.000000 .
H15 H 0.2497(2) 0.0060(2) 1.08132(16) 0.0336(8) Uiso 1.000000 R
C16 C 0.3299(2) -0.1493(2) 0.84948(16) 0.0242(6) Uani 1.000000 .
C17 C 0.2557(2) -0.2051(2) 0.77172(17) 0.0290(6) Uani 1.000000 .
H17 H 0.1820(2) -0.1922(2) 0.75392(17) 0.0348(8) Uiso 1.000000 R
C18 C 0.2882(3) -0.2785(2) 0.72045(17) 0.0318(7) Uani 1.000000 .
H18 H 0.2369(3) -0.3156(2) 0.66747(17) 0.0382(8) Uiso 1.000000 R
C19 C 0.3957(2) -0.2991(2) 0.74550(17) 0.0293(6) Uani 1.000000 .
C20 C 0.4685(3) -0.2462(2) 0.82410(17) 0.0313(7) Uani 1.000000 .
H20 H 0.5412(3) -0.2608(2) 0.84244(17) 0.0376(8) Uiso 1.000000 R
C21 C 0.4354(2) -0.1725(2) 0.87573(17) 0.0284(6) Uani 1.000000 .
H21 H 0.4852(2) -0.1375(2) 0.92951(17) 0.0341(8) Uiso 1.000000 R
C22 C 0.4288(3) -0.3735(2) 0.68469(19) 0.0338(7) Uani 1.000000 .
C23 C 0.5632(3) -0.4707(3) 0.6610(2) 0.0430(8) Uani 1.000000 .
H23a H 0.4927(3) -0.5296(3) 0.6232(2) 0.0516(10) Uiso 1.000000 R
H23b H 0.6123(3) -0.5088(3) 0.6930(2) 0.0516(10) Uiso 1.000000 R
C24 C 0.6340(3) -0.4033(3) 0.6114(2) 0.0624(11) Uani 1.000000 .
H24a H 0.5858(8) -0.3652(17) 0.5798(12) 0.0936(16) Uiso 1.000000 GR
H24b H 0.7055(11) -0.3469(14) 0.6485(3) 0.0936(16) Uiso 1.000000 GR
H24c H 0.6572(19) -0.4536(4) 0.5732(11) 0.0936(16) Uiso 1.000000 GR
C25 C 0.2336(2) 0.1380(2) 0.78941(15) 0.0204(6) Uani 1.000000 .
C26 C 0.2277(2) 0.1972(2) 0.72034(14) 0.0202(6) Uani 1.000000 .
C27 C 0.1544(2) 0.2636(2) 0.70993(15) 0.0244(6) Uani 1.000000 .
H27 H 0.1051(2) 0.2697(2) 0.74632(15) 0.0292(7) Uiso 1.000000 R
C28 C 0.1544(2) 0.3212(2) 0.64511(16) 0.0273(6) Uani 1.000000 .
C29 C 0.0728(3) 0.4424(3) 0.5725(2) 0.0469(9) Uani 1.000000 .
H29a H 0.0402(17) 0.3870(3) 0.5201(2) 0.0704(13) Uiso 1.000000 GR
H29b H 0.0207(15) 0.4885(14) 0.5773(7) 0.0704(13) Uiso 1.000000 GR
H29c H 0.1524(4) 0.4910(14) 0.5738(8) 0.0704(13) Uiso 1.000000 GR
C30 C 0.2260(2) 0.3138(2) 0.59242(16) 0.0270(6) Uani 1.000000 .
H30 H 0.2255(2) 0.3537(2) 0.54868(16) 0.0324(7) Uiso 1.000000 R
C31 C 0.2991(2) 0.2470(2) 0.60393(15) 0.0239(6) Uani 1.000000 .
C32 C 0.2997(2) 0.1870(2) 0.66631(15) 0.0218(6) Uani 1.000000 .
H32 H 0.3480(2) 0.1397(2) 0.67253(15) 0.0261(7) Uiso 1.000000 R
C33 C 0.4556(3) 0.1952(3) 0.56074(19) 0.0412(8) Uani 1.000000 .
H33a H 0.5046(11) 0.2114(14) 0.5215(8) 0.0618(12) Uiso 1.000000 GR
H33b H 0.5060(11) 0.2236(12) 0.6173(4) 0.0618(12) Uiso 1.000000 GR
H33c H 0.4174(3) 0.1136(3) 0.5519(12) 0.0618(12) Uiso 1.000000 GR
O7 O -0.08834(17) 0.19126(16) 0.80718(11) 0.0351(5) Uani 1.000000 .
O8 O 0.11415(17) 0.36941(15) 0.89333(11) 0.0340(5) Uani 1.000000 .
O9 O 0.35652(18) 0.43156(17) 0.91097(13) 0.0445(5) Uani 1.000000 .
O10 O 0.6168(2) 0.3519(2) 0.89118(16) 0.0715(8) Uani 1.000000 .
O11 O 0.56044(16) 0.10939(16) 0.73042(11) 0.0350(5) Uani 1.000000 .
O12 O 0.36021(16) -0.05427(15) 0.61189(11) 0.0340(5) Uani 1.000000 .
C34 C -0.0571(2) 0.2239(2) 0.89451(16) 0.0336(7) Uani 1.000000 .
H34a H -0.1297(2) 0.2052(2) 0.91518(16) 0.0403(8) Uiso 1.000000 R
H34b H -0.0052(2) 0.1826(2) 0.91892(16) 0.0403(8) Uiso 1.000000 R
C35 C 0.0063(3) 0.3475(2) 0.91927(18) 0.0369(7) Uani 1.000000 .
H35a H 0.0239(3) 0.3723(2) 0.97996(18) 0.0443(9) Uiso 1.000000 R
H35b H -0.0439(3) 0.3890(2) 0.89279(18) 0.0443(9) Uiso 1.000000 R
C36 C 0.1858(3) 0.4854(2) 0.91621(19) 0.0402(8) Uani 1.000000 .
H36a H 0.1387(3) 0.5331(2) 0.89581(19) 0.0483(9) Uiso 1.000000 R
H36b H 0.2141(3) 0.5089(2) 0.97712(19) 0.0483(9) Uiso 1.000000 R
C37 C 0.2888(3) 0.4988(2) 0.8789(2) 0.0453(8) Uani 1.000000 .
H37a H 0.3389(3) 0.5789(2) 0.8924(2) 0.0543(10) Uiso 1.000000 R
H37b H 0.2603(3) 0.4746(2) 0.8181(2) 0.0543(10) Uiso 1.000000 R
C38 C 0.4545(3) 0.4336(3) 0.8768(2) 0.0601(11) Uani 1.000000 .
H38a H 0.4277(3) 0.4117(3) 0.8158(2) 0.0721(13) Uiso 1.000000 R
H38b H 0.5134(3) 0.5103(3) 0.8923(2) 0.0721(13) Uiso 1.000000 R
C39 C 0.5091(3) 0.3505(3) 0.9114(2) 0.0606(10) Uani 1.000000 .
H39a H 0.4513(3) 0.2736(3) 0.8904(2) 0.0727(12) Uiso 1.000000 R
H39b H 0.5236(3) 0.3672(3) 0.9723(2) 0.0727(12) Uiso 1.000000 R
C40 C 0.6007(4) 0.2920(3) 0.8129(2) 0.0734(14) Uani 1.000000 .
H40a H 0.5284(4) 0.2969(3) 0.7760(2) 0.0880(16) Uiso 1.000000 R
H40b H 0.6695(4) 0.3256(3) 0.7910(2) 0.0880(16) Uiso 1.000000 R
C41 C 0.5875(3) 0.1651(3) 0.81358(18) 0.0421(8) Uani 1.000000 .
H41a H 0.5229(3) 0.1318(3) 0.83939(18) 0.0505(9) Uiso 1.000000 R
H41b H 0.6625(3) 0.1582(3) 0.84522(18) 0.0505(9) Uiso 1.000000 R
C42 C 0.5306(3) -0.0095(2) 0.72143(18) 0.0345(7) Uani 1.000000 .
H42a H 0.6033(3) -0.0294(2) 0.74126(18) 0.0414(8) Uiso 1.000000 R
H42b H 0.4748(3) -0.0361(2) 0.75536(18) 0.0414(8) Uiso 1.000000 R
C43 C 0.4749(2) -0.0657(2) 0.63347(18) 0.0346(7) Uani 1.000000 .
H43a H 0.4686(2) -0.1465(2) 0.62550(18) 0.0416(8) Uiso 1.000000 R
H43b H 0.5240(2) -0.0302(2) 0.59801(18) 0.0416(8) Uiso 1.000000 R
C44 C 0.2848(3) -0.1266(2) 0.53739(17) 0.0368(7) Uani 1.000000 .
H44a H 0.3208(3) -0.1117(2) 0.49068(17) 0.0442(9) Uiso 1.000000 R
H44b H 0.2729(3) -0.2063(2) 0.54123(17) 0.0442(9) Uiso 1.000000 R
C45 C 0.1670(3) -0.1038(2) 0.52385(16) 0.0334(7) Uani 1.000000 .
H45a H 0.1803(3) -0.0244(2) 0.51846(16) 0.0401(8) Uiso 1.000000 R
H45b H 0.1133(3) -0.1527(2) 0.47136(16) 0.0401(8) Uiso 1.000000 R
C46 C 0.1071(2) -0.1249(2) 0.59350(16) 0.0305(7) Uani 1.000000 .
H46a H 0.0838(2) -0.2065(2) 0.59375(16) 0.0367(8) Uiso 1.000000 R
H46b H 0.1651(2) -0.0845(2) 0.64677(16) 0.0367(8) Uiso 1.000000 R
C47 C -0.0027(3) -0.0874(2) 0.58710(17) 0.0340(7) Uani 1.000000 .
H47a H 0.0211(3) -0.0048(2) 0.59105(17) 0.0409(8) Uiso 1.000000 R
H47b H -0.0588(3) -0.1238(2) 0.53239(17) 0.0409(8) Uiso 1.000000 R
C48 C -0.0656(3) -0.1170(2) 0.65450(18) 0.0388(7) Uani 1.000000 .
H48a H -0.0894(3) -0.1998(2) 0.64994(18) 0.0465(9) Uiso 1.000000 R
H48b H -0.0084(3) -0.0817(2) 0.70894(18) 0.0465(9) Uiso 1.000000 R
C49 C -0.1753(3) -0.0802(2) 0.65185(19) 0.0398(7) Uani 1.000000 .
H49a H -0.2231(3) -0.0993(2) 0.59383(19) 0.0477(9) Uiso 1.000000 R
H49b H -0.2244(3) -0.1241(2) 0.68391(19) 0.0477(9) Uiso 1.000000 R
C50 C -0.1497(2) 0.0450(2) 0.68553(16) 0.0330(7) Uani 1.000000 .
H50a H -0.0844(2) 0.0897(2) 0.66487(16) 0.0396(8) Uiso 1.000000 R
H50b H -0.2213(2) 0.0662(2) 0.66496(16) 0.0396(8) Uiso 1.000000 R
C51 C -0.1155(3) 0.0730(2) 0.77840(16) 0.0318(7) Uani 1.000000 .
H51a H -0.0454(3) 0.0499(2) 0.79942(16) 0.0381(8) Uiso 1.000000 R
H51b H -0.1819(3) 0.0311(2) 0.79947(16) 0.0381(8) 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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C3 O2 C2 116.0(2) . . ?
C23 O4 C22 115.9(2) . . ?
C29 O5 C28 117.6(2) . . ?
C33 O6 C31 117.9(2) . . ?
C11 N1 H1 126.46(13) . . ?
C25 N1 H1 126.46(13) . . ?
C25 N1 C11 107.08(19) . . ?
C25 N2 C12 104.94(19) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 O2 111.4(3) . . ?
H2a C2 O2 109.34(16) . . ?
H2a C2 C1 109.3(2) . . ?
H2b C2 O2 109.34(17) . . ?
H2b C2 C1 109.3(2) . . ?
H2b C2 H2a 108.0 . . ?
O2 C3 O1 123.2(3) . . ?
C4 C3 O1 124.4(3) . . ?
C4 C3 O2 112.4(2) . . ?
C5 C4 C3 122.9(2) . . ?
C9 C4 C3 118.1(2) . . ?
C9 C4 C5 119.1(2) . . ?
H5 C5 C4 119.88(16) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.88(15) . . ?
H6 C6 C5 119.54(15) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.54(15) . . ?
C8 C7 C6 118.3(2) . . ?
C10 C7 C6 121.8(2) . . ?
C10 C7 C8 119.9(2) . . ?
H8 C8 C7 119.55(15) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.55(16) . . ?
C8 C9 C4 120.5(2) . . ?
H9 C9 C4 119.73(15) . . ?
H9 C9 C8 119.73(16) . . ?
C11 C10 C7 125.0(2) . . ?
C15 C10 C7 120.1(2) . . ?
C15 C10 C11 115.0(2) . . ?
C10 C11 N1 132.8(2) . . ?
C12 C11 N1 104.8(2) . . ?
C12 C11 C10 122.4(2) . . ?
C11 C12 N2 110.5(2) . . ?
C13 C12 N2 128.3(2) . . ?
C13 C12 C11 121.2(2) . . ?
C14 C13 C12 116.2(2) . . ?
C16 C13 C12 120.8(2) . . ?
C16 C13 C14 123.0(2) . . ?
H14 C14 C13 119.05(15) . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.05(15) . . ?
C14 C15 C10 123.4(2) . . ?
H15 C15 C10 118.32(15) . . ?
H15 C15 C14 118.32(15) . . ?
C17 C16 C13 118.8(2) . . ?
C21 C16 C13 122.3(2) . . ?
C21 C16 C17 118.8(2) . . ?
H17 C17 C16 119.65(15) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.65(17) . . ?
H18 C18 C17 119.69(17) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.69(16) . . ?
C20 C19 C18 119.0(2) . . ?
C22 C19 C18 117.6(3) . . ?
C22 C19 C20 123.4(3) . . ?
H20 C20 C19 119.85(16) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.85(16) . . ?
C20 C21 C16 120.6(3) . . ?
H21 C21 C16 119.70(16) . . ?
H21 C21 C20 119.70(16) . . ?
O4 C22 O3 123.7(3) . . ?
C19 C22 O3 123.3(3) . . ?
C19 C22 O4 113.0(3) . . ?
H23a C23 O4 109.35(16) . . ?
H23b C23 O4 109.35(15) . . ?
H23b C23 H23a 108.0 . . ?
C24 C23 O4 111.4(2) . . ?
C24 C23 H23a 109.3(2) . . ?
C24 C23 H23b 109.35(19) . . ?
H24a C24 C23 109.5 . . ?
H24b C24 C23 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C23 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
N2 C25 N1 112.7(2) . . ?
C26 C25 N1 123.2(2) . . ?
C26 C25 N2 124.1(2) . . ?
C27 C26 C25 120.7(2) . . ?
C32 C26 C25 118.5(2) . . ?
C32 C26 C27 120.7(2) . . ?
H27 C27 C26 120.55(14) . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27 120.55(15) . . ?
C27 C28 O5 115.2(2) . . ?
C30 C28 O5 123.7(2) . . ?
C30 C28 C27 121.1(2) . . ?
H29a C29 O5 109.5 . . ?
H29b C29 O5 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 O5 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30 C30 C28 120.41(15) . . ?
C31 C30 C28 119.2(2) . . ?
C31 C30 H30 120.41(15) . . ?
C30 C31 O6 113.1(2) . . ?
C32 C31 O6 125.6(2) . . ?
C32 C31 C30 121.3(2) . . ?
C31 C32 C26 118.8(2) . . ?
H32 C32 C26 120.62(14) . . ?
H32 C32 C31 120.62(15) . . ?
H33a C33 O6 109.5 . . ?
H33b C33 O6 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 O6 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C51 O7 C34 113.2(2) . . ?
C36 O8 C35 113.4(2) . . ?
C38 O9 C37 113.9(2) . . ?
C40 O10 C39 113.2(3) . . ?
C42 O11 C41 112.3(2) . . ?
C44 O12 C43 114.6(2) . . ?
H34a C34 O7 109.83(14) . . ?
H34b C34 O7 109.83(14) . . ?
H34b C34 H34a 108.3 . . ?
C35 C34 O7 109.3(2) . . ?
C35 C34 H34a 109.83(15) . . ?
C35 C34 H34b 109.83(16) . . ?
C34 C35 O8 107.8(2) . . ?
H35a C35 O8 110.14(14) . . ?
H35a C35 C34 110.14(15) . . ?
H35b C35 O8 110.14(14) . . ?
H35b C35 C34 110.14(16) . . ?
H35b C35 H35a 108.5 . . ?
H36a C36 O8 110.08(15) . . ?
H36b C36 O8 110.08(14) . . ?
H36b C36 H36a 108.4 . . ?
C37 C36 O8 108.1(2) . . ?
C37 C36 H36a 110.08(17) . . ?
C37 C36 H36b 110.08(18) . . ?
C36 C37 O9 108.8(2) . . ?
H37a C37 O9 109.92(15) . . ?
H37a C37 C36 109.92(16) . . ?
H37b C37 O9 109.92(16) . . ?
H37b C37 C36 109.92(18) . . ?
H37b C37 H37a 108.3 . . ?
H38a C38 O9 110.35(19) . . ?
H38b C38 O9 110.35(16) . . ?
H38b C38 H38a 108.6 . . ?
C39 C38 O9 106.9(3) . . ?
C39 C38 H38a 110.3(2) . . ?
C39 C38 H38b 110.35(18) . . ?
C38 C39 O10 114.1(3) . . ?
H39a C39 O10 108.72(18) . . ?
H39a C39 C38 108.72(19) . . ?
H39b C39 O10 108.72(19) . . ?
H39b C39 C38 108.7(2) . . ?
H39b C39 H39a 107.6 . . ?
H40a C40 O10 109.4(2) . . ?
H40b C40 O10 109.42(17) . . ?
H40b C40 H40a 108.0 . . ?
C41 C40 O10 111.1(3) . . ?
C41 C40 H40a 109.42(19) . . ?
C41 C40 H40b 109.42(17) . . ?
C40 C41 O11 106.6(2) . . ?
H41a C41 O11 110.40(15) . . ?
H41a C41 C40 110.40(17) . . ?
H41b C41 O11 110.40(15) . . ?
H41b C41 C40 110.40(19) . . ?
H41b C41 H41a 108.6 . . ?
H42a C42 O11 109.62(14) . . ?
H42b C42 O11 109.62(14) . . ?
H42b C42 H42a 108.1 . . ?
C43 C42 O11 110.2(2) . . ?
C43 C42 H42a 109.62(15) . . ?
C43 C42 H42b 109.62(16) . . ?
C42 C43 O12 108.1(2) . . ?
H43a C43 O12 110.08(14) . . ?
H43a C43 C42 110.08(15) . . ?
H43b C43 O12 110.08(14) . . ?
H43b C43 C42 110.08(16) . . ?
H43b C43 H43a 108.4 . . ?
H44a C44 O12 110.17(14) . . ?
H44b C44 O12 110.17(14) . . ?
H44b C44 H44a 108.5 . . ?
C45 C44 O12 107.7(2) . . ?
C45 C44 H44a 110.17(15) . . ?
C45 C44 H44b 110.17(16) . . ?
H45a C45 C44 109.00(16) . . ?
H45b C45 C44 109.00(15) . . ?
H45b C45 H45a 107.8 . . ?
C46 C45 C44 112.9(2) . . ?
C46 C45 H45a 109.00(15) . . ?
C46 C45 H45b 109.00(15) . . ?
H46a C46 C45 108.82(15) . . ?
H46b C46 C45 108.82(15) . . ?
H46b C46 H46a 107.7 . . ?
C47 C46 C45 113.7(2) . . ?
C47 C46 H46a 108.82(15) . . ?
C47 C46 H46b 108.82(15) . . ?
H47a C47 C46 109.12(15) . . ?
H47b C47 C46 109.12(15) . . ?
H47b C47 H47a 107.9 . . ?
C48 C47 C46 112.4(2) . . ?
C48 C47 H47a 109.12(16) . . ?
C48 C47 H47b 109.12(16) . . ?
H48a C48 C47 108.58(16) . . ?
H48b C48 C47 108.58(16) . . ?
H48b C48 H48a 107.6 . . ?
C49 C48 C47 114.7(2) . . ?
C49 C48 H48a 108.58(16) . . ?
C49 C48 H48b 108.58(16) . . ?
H49a C49 C48 108.52(16) . . ?
H49b C49 C48 108.52(16) . . ?
H49b C49 H49a 107.5 . . ?
C50 C49 C48 115.0(2) . . ?
C50 C49 H49a 108.52(16) . . ?
C50 C49 H49b 108.52(15) . . ?
H50a C50 C49 109.26(15) . . ?
H50b C50 C49 109.26(16) . . ?
H50b C50 H50a 107.9 . . ?
C51 C50 C49 111.8(2) . . ?
C51 C50 H50a 109.26(15) . . ?
C51 C50 H50b 109.26(16) . . ?
C50 C51 O7 109.9(2) . . ?
H51a C51 O7 109.68(14) . . ?
H51a C51 C50 109.68(16) . . ?
H51b C51 O7 109.68(13) . . ?
H51b C51 C50 109.68(15) . . ?
H51b C51 H51a 108.2 . . ?
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
O1 C3 1.200(3) . ?
O2 C2 1.458(3) . ?
O2 C3 1.339(3) . ?
O3 C22 1.209(3) . ?
O4 C22 1.329(3) . ?
O4 C23 1.458(3) . ?
O5 C28 1.371(3) . ?
O5 C29 1.423(3) . ?
O6 C31 1.367(3) . ?
O6 C33 1.418(3) . ?
N1 H1 0.8800 . ?
N1 C11 1.383(3) . ?
N1 C25 1.375(3) . ?
N2 C12 1.384(3) . ?
N2 C25 1.324(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.475(5) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 C4 1.485(4) . ?
C4 C5 1.393(4) . ?
C4 C9 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 C8 1.397(3) . ?
C7 C10 1.480(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 C15 1.390(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.408(3) . ?
C13 C14 1.385(4) . ?
C13 C16 1.483(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 C21 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C19 C20 1.392(4) . ?
C19 C22 1.488(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.495(4) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 C26 1.470(3) . ?
C26 C27 1.386(3) . ?
C26 C32 1.401(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(3) . ?
C28 C30 1.374(4) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
O7 C34 1.417(3) . ?
O7 C51 1.427(3) . ?
O8 C35 1.427(3) . ?
O8 C36 1.428(3) . ?
O9 C37 1.424(4) . ?
O9 C38 1.417(4) . ?
O10 C39 1.410(4) . ?
O10 C40 1.377(4) . ?
O11 C41 1.410(3) . ?
O11 C42 1.421(3) . ?
O12 C43 1.417(3) . ?
O12 C44 1.414(3) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.488(4) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C37 1.486(4) . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 C39 1.512(5) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C40 C41 1.568(5) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C42 C43 1.484(4) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C44 H44a 0.9900 . ?
C44 H44b 0.9900 . ?
C44 C45 1.514(4) . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C45 C46 1.518(4) . ?
C46 H46a 0.9900 . ?
C46 H46b 0.9900 . ?
C46 C47 1.523(4) . ?
C47 H47a 0.9900 . ?
C47 H47b 0.9900 . ?
C47 C48 1.524(4) . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 C49 1.523(4) . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
C49 C50 1.526(4) . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C50 C51 1.503(4) . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
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
O1 C3 O2 C2 -2.2(4) . . . . ?
O1 C3 C4 C5 -176.4(3) . . . . ?
O1 C3 C4 C9 3.4(4) . . . . ?
O2 C3 C4 C5 2.8(3) . . . . ?
O2 C3 C4 C9 -177.4(2) . . . . ?
O3 C22 O4 C23 1.1(4) . . . . ?
O3 C22 C19 C18 8.1(3) . . . . ?
O3 C22 C19 C20 -169.3(3) . . . . ?
O4 C22 C19 C18 -171.8(2) . . . . ?
O4 C22 C19 C20 10.7(3) . . . . ?
O5 C28 C27 C26 -179.7(2) . . . . ?
O5 C28 C30 C31 179.5(3) . . . . ?
O6 C31 C30 C28 -178.7(2) . . . . ?
O6 C31 C32 C26 177.6(3) . . . . ?
N1 C11 C10 C7 -0.9(3) . . . . ?
N1 C11 C10 C15 180.0(3) . . . . ?
N1 C11 C12 N2 1.9(2) . . . . ?
N1 C11 C12 C13 -179.62(18) . . . . ?
N1 C25 N2 C12 -0.3(2) . . . . ?
N1 C25 C26 C27 -25.2(3) . . . . ?
N1 C25 C26 C32 153.4(2) . . . . ?
N2 C12 C11 C10 -178.55(19) . . . . ?
N2 C12 C13 C14 177.4(3) . . . . ?
N2 C12 C13 C16 -3.4(3) . . . . ?
N2 C25 C26 C27 157.4(2) . . . . ?
N2 C25 C26 C32 -23.9(3) . . . . ?
C3 C4 C5 C6 178.6(3) . . . . ?
C3 C4 C9 C8 -178.0(2) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C4 C9 C8 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 2.6(3) . . . . ?
C5 C6 C7 C10 -174.6(2) . . . . ?
C6 C7 C8 C9 -2.0(3) . . . . ?
C6 C7 C10 C11 -52.4(3) . . . . ?
C6 C7 C10 C15 126.6(3) . . . . ?
C7 C10 C11 C12 179.6(2) . . . . ?
C7 C10 C15 C14 -179.3(2) . . . . ?
C10 C11 C12 C13 -0.0(3) . . . . ?
C10 C15 C14 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C11 C12 C13 C16 178.3(2) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C12 C13 C16 C17 -51.5(3) . . . . ?
C12 C13 C16 C21 126.3(2) . . . . ?
C13 C16 C17 C18 175.5(2) . . . . ?
C13 C16 C21 C20 -175.2(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C16 C21 C20 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 1.6(3) . . . . ?
C17 C18 C19 C22 -176.0(3) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C25 C26 C27 C28 177.9(2) . . . . ?
C25 C26 C32 C31 -176.7(2) . . . . ?
C26 C27 C28 C30 -0.5(3) . . . . ?
C26 C32 C31 C30 -2.1(3) . . . . ?
C27 C28 C30 C31 0.3(3) . . . . ?
C28 C30 C31 C32 1.0(3) . . . . ?
O7 C34 C35 O8 -63.5(2) . . . . ?
O7 C51 C50 C49 178.0(2) . . . . ?
O8 C36 C37 O9 -61.2(2) . . . . ?
O9 C38 C39 O10 -172.8(2) . . . . ?
O10 C40 C41 O11 174.6(3) . . . . ?
O11 C42 C43 O12 -70.7(2) . . . . ?
O12 C44 C45 C46 -59.7(2) . . . . ?
C44 C45 C46 C47 172.1(2) . . . . ?
C45 C46 C47 C48 176.1(2) . . . . ?
C46 C47 C48 C49 179.3(2) . . . . ?
C47 C48 C49 C50 -77.3(3) . . . . ?
C48 C49 C50 C51 -77.7(3) . . . . ?
