#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:58:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707704.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_7707704
loop_
_publ_author_name
'Jiao, Yushu'
'Sarwar, Sidra'
'Sanz, Sergio'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Campbell, Cameron L.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
'Kögerler, Paul'
_publ_section_title
;
 Exploiting complementary ligands for the construction of square
 antiprismatic monometallic lanthanide SMMs.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9648
_journal_page_last               9654
_journal_paper_doi               10.1039/d1dt00359c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C56 H72 Gd O8), 2(C16 H36 N), 2(C2 H3 N)'
_chemical_formula_sum            'C148 H222 Gd2 N4 O16'
_chemical_formula_weight         2627.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.3280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.8101(7)
_cell_length_b                   16.0920(5)
_cell_length_c                   21.0561(10)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.77
_cell_volume                     6963.6(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101381
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.118
_diffrn_reflns_theta_min         2.769
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       Block
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+62.4516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             7678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00359c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707703--7707706.cif.'
_cod_original_cell_volume        6963.6(4)
_cod_database_code               7707704
_shelx_shelxl_version_number     2014/7
_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   0.824
_shelx_estimated_absorpt_t_min   0.677
_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. Restrained distances
 C16-C15 = C17-C15 = C18-C15 = C19-C15 = C20-C15 = C21-C15 = C23-C22 = C24-C22
 = C25-C22 = C26-C22 = C27-C22 = C28-C22
 1.54 with sigma of 0.02
 C25-C27
 2.54 with sigma of 0.04
 C28-C24
 2.54 with sigma of 0.04
 C16-C18
 2.54 with sigma of 0.04
 C24-C26
 2.54 with sigma of 0.04
 C18-C20
 2.54 with sigma of 0.04
 C23-C25
 2.54 with sigma of 0.04
 C20-C16
 2.54 with sigma of 0.04
 C27-C23
 2.54 with sigma of 0.04
 C17-C19
 2.54 with sigma of 0.04
 C26-C28
 2.54 with sigma of 0.04
 C19-C21
 2.54 with sigma of 0.04
 C21-C17
 2.54 with sigma of 0.04
3. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C44(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) N1(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C35(H35A,H35B), C41(H41A,H41B), C39(H39A,H39B),
 C40(H40A,H40B), C36(H36A,H36B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C5(H5), C3(H3), C10(H10), C12(H12)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C34(H34A,H34B,
 H34C), C42(H42A,H42B,H42C), C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
Gd01 Gd 0.5000 0.75288(2) 0.2500 0.01432(8) Uani 1 2 d S T P . .
O002 O 0.58159(14) 0.81335(17) 0.21306(16) 0.0185(6) Uani 1 1 d . . . . .
O003 O 0.55564(14) 0.84590(17) 0.33472(16) 0.0197(6) Uani 1 1 d . . . . .
O004 O 0.39798(14) 0.67811(18) 0.18651(16) 0.0210(6) Uani 1 1 d . . . . .
O005 O 0.49744(15) 0.6693(2) 0.15390(17) 0.0275(7) Uani 1 1 d . . . . .
C14 C 0.59060(19) 0.9007(2) 0.3861(2) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.59171(19) 0.8983(2) 0.2097(2) 0.0181(8) Uani 1 1 d . . . . .
C6 C 0.63952(18) 0.9385(2) 0.2721(2) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.65011(19) 0.9297(2) 0.3958(2) 0.0174(8) Uani 1 1 d . . . . .
C31 C 0.3620(2) 0.6673(2) 0.1175(2) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.67473(19) 0.8967(3) 0.3468(2) 0.0190(8) Uani 1 1 d . . . . .
H8A H 0.6676 0.8359 0.3407 0.023 Uiso 1 1 calc R U . . .
H8B H 0.7220 0.9073 0.3703 0.023 Uiso 1 1 calc R U . . .
N00C N 0.5000 0.4364(3) 0.2500 0.046(2) Uani 1 2 d S T P . .
C29 C 0.6241(2) 0.7649(3) 0.1976(2) 0.0259(9) Uani 1 1 d . . . . .
H29A H 0.6183 0.7058 0.2038 0.039 Uiso 1 1 calc R U . . .
H29B H 0.6693 0.7809 0.2315 0.039 Uiso 1 1 calc R U . . .
H29C H 0.6135 0.7751 0.1468 0.039 Uiso 1 1 calc R U . . .
C2 C 0.55334(19) 0.9410(3) 0.1437(2) 0.0205(8) Uani 1 1 d . . . . .
C32 C 0.3846(2) 0.6577(3) 0.0684(2) 0.0249(9) Uani 1 1 d . . . . .
H32 H 0.3534 0.6503 0.0178 0.030 Uiso 1 1 calc R U . . .
C13 C 0.56820(19) 0.9321(3) 0.4318(2) 0.0197(8) Uani 1 1 d . . . . .
C33 C 0.4506(2) 0.6584(3) 0.0892(2) 0.0257(9) Uani 1 1 d . . . . .
C5 C 0.65224(19) 1.0225(3) 0.2663(2) 0.0193(8) Uani 1 1 d . . . . .
H5 H 0.6853 1.0503 0.3084 0.023 Uiso 1 1 calc R U . . .
C1 C 0.49554(19) 0.9006(3) 0.0781(2) 0.0219(9) Uani 1 1 d . . . . .
H1A H 0.4974 0.9125 0.0330 0.026 Uiso 1 1 calc R U . . .
H1B H 0.4980 0.8396 0.0851 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2895(2) 0.6635(3) 0.0876(3) 0.0339(11) Uani 1 1 d . . . . .
H30A H 0.2799 0.6195 0.1130 0.051 Uiso 1 1 calc R U . . .
H30B H 0.2671 0.6516 0.0348 0.051 Uiso 1 1 calc R U . . .
H30C H 0.2744 0.7170 0.0958 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6174(2) 1.0667(3) 0.1998(2) 0.0212(9) Uani 1 1 d . . . . .
C43 C 0.4951(13) 1.0477(5) 0.2383(7) 0.018(3) Uani 0.5 1 d . . P A -1
H43A H 0.4502 1.0437 0.2278 0.027 Uiso 0.5 1 calc R U P A -1
H43B H 0.5187 0.9969 0.2630 0.027 Uiso 0.5 1 calc R U P A -1
H43C H 0.4952 1.0546 0.1921 0.027 Uiso 0.5 1 calc R U P A -1
C3 C 0.5677(2) 1.0245(3) 0.1406(2) 0.0237(9) Uani 1 1 d . . . . .
H3 H 0.5422 1.0539 0.0958 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6838(2) 0.9916(3) 0.4476(2) 0.0209(8) Uani 1 1 d . . . . .
H10 H 0.7238 1.0110 0.4534 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6034(2) 0.9942(3) 0.4828(2) 0.0233(9) Uani 1 1 d . . . . .
H12 H 0.5875 1.0154 0.5128 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6614(2) 1.0263(3) 0.4913(2) 0.0225(9) Uani 1 1 d . . . . .
C34 C 0.4690(3) 0.6420(4) 0.0314(3) 0.0405(13) Uani 1 1 d . . . . .
H34A H 0.4949 0.6885 0.0300 0.061 Uiso 1 1 calc R U . . .
H34B H 0.4294 0.6362 -0.0168 0.061 Uiso 1 1 calc R U . . .
H34C H 0.4945 0.5906 0.0434 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4643(3) 0.3802(3) 0.1826(4) 0.0440(15) Uani 1 1 d . . . . .
H35A H 0.4954 0.3383 0.1841 0.053 Uiso 1 1 calc R U . . .
H35B H 0.4297 0.3499 0.1861 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6342(2) 1.1578(3) 0.1946(3) 0.0307(11) Uani 1 1 d D . . . .
C41 C 0.6337(3) 0.5121(4) 0.2098(3) 0.0413(13) Uani 1 1 d . . . . .
H41A H 0.6606 0.5456 0.2546 0.050 Uiso 1 1 calc R U . . .
H41B H 0.6037 0.5502 0.1702 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6974(3) 1.0973(3) 0.5443(3) 0.0392(13) Uani 1 1 d D . . . .
C39 C 0.5475(3) 0.4936(3) 0.2422(5) 0.062(2) Uani 1 1 d . . . . .
H39A H 0.5222 0.5343 0.2026 0.074 Uiso 1 1 calc R U . . .
H39B H 0.5730 0.5250 0.2886 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6777(3) 0.4686(4) 0.1867(3) 0.0442(14) Uani 1 1 d . . . . .
H42A H 0.6509 0.4393 0.1401 0.066 Uiso 1 1 calc R U . . .
H42B H 0.7057 0.4286 0.2248 0.066 Uiso 1 1 calc R U . . .
H42C H 0.7048 0.5100 0.1805 0.066 Uiso 1 1 calc R U . . .
C40 C 0.5945(3) 0.4488(4) 0.2249(4) 0.0546(19) Uani 1 1 d . . . . .
H40A H 0.6243 0.4133 0.2671 0.066 Uiso 1 1 calc R U . . .
H40B H 0.5700 0.4126 0.1814 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4337(3) 0.4242(4) 0.1091(4) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.4003 0.4638 0.1051 0.070 Uiso 1 1 calc R U . . .
H36B H 0.4673 0.4559 0.1050 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4032(3) 0.3617(4) 0.0485(4) 0.0580(19) Uani 1 1 d . . . . .
H37A H 0.3712 0.3285 0.0546 0.070 Uiso 1 1 calc R U . . .
H37B H 0.4373 0.3234 0.0522 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5693(5) 1.2037(7) 0.1490(7) 0.032(3) Uani 0.5 1 d D . P B 1
H16A H 0.5446 1.2015 0.1747 0.049 Uiso 0.5 1 calc R U P B 1
H16B H 0.5441 1.1770 0.1008 0.049 Uiso 0.5 1 calc R U P B 1
H16C H 0.5777 1.2617 0.1425 0.049 Uiso 0.5 1 calc R U P B 1
C38 C 0.3686(4) 0.4022(5) -0.0286(5) 0.079(3) Uani 1 1 d . . . . .
H38A H 0.3491 0.3589 -0.0663 0.119 Uiso 1 1 calc R U . . .
H38B H 0.4003 0.4337 -0.0356 0.119 Uiso 1 1 calc R U . . .
H38C H 0.3345 0.4398 -0.0329 0.119 Uiso 1 1 calc R U . . .
C44 C 0.5271(5) 1.1196(6) 0.2862(5) 0.028(2) Uani 0.5 1 d . . P A -1
C24 C 0.7563(5) 1.1229(6) 0.5540(6) 0.033(2) Uani 0.5 1 d D . P C 1
H24A H 0.7869 1.0762 0.5716 0.049 Uiso 0.5 1 calc R U P C 1
H24B H 0.7736 1.1680 0.5902 0.049 Uiso 0.5 1 calc R U P C 1
H24C H 0.7505 1.1428 0.5070 0.049 Uiso 0.5 1 calc R U P C 1
C26 C 0.7044(4) 1.0751(5) 0.6241(4) 0.0237(18) Uani 0.5 1 d D . P C 1
H26A H 0.6615 1.0609 0.6169 0.036 Uiso 0.5 1 calc R U P C 1
H26B H 0.7219 1.1234 0.6567 0.036 Uiso 0.5 1 calc R U P C 1
H26C H 0.7339 1.0278 0.6462 0.036 Uiso 0.5 1 calc R U P C 1
N1 N 0.5503(5) 1.1784(5) 0.3208(6) 0.043(2) Uani 0.5 1 d . . P A -1
C25 C 0.7696(4) 1.0632(7) 0.6009(5) 0.035(2) Uani 0.5 1 d D . P C 2
H25A H 0.7668 1.0168 0.6293 0.052 Uiso 0.5 1 calc R U P C 2
H25B H 0.7957 1.1080 0.6345 0.052 Uiso 0.5 1 calc R U P C 2
H25C H 0.7903 1.0443 0.5733 0.052 Uiso 0.5 1 calc R U P C 2
C28 C 0.6447(5) 1.1719(5) 0.5189(5) 0.032(2) Uani 0.5 1 d D . P C 1
H28A H 0.6326 1.1900 0.4691 0.047 Uiso 0.5 1 calc R U P C 1
H28B H 0.6637 1.2187 0.5530 0.047 Uiso 0.5 1 calc R U P C 1
H28C H 0.6058 1.1521 0.5191 0.047 Uiso 0.5 1 calc R U P C 1
C20 C 0.6780(5) 1.1948(6) 0.2624(5) 0.032(2) Uani 0.5 1 d D . P B 1
H20A H 0.6916 1.2491 0.2537 0.049 Uiso 0.5 1 calc R U P B 1
H20B H 0.7163 1.1591 0.2892 0.049 Uiso 0.5 1 calc R U P B 1
H20C H 0.6568 1.2021 0.2916 0.049 Uiso 0.5 1 calc R U P B 1
C23 C 0.7172(5) 1.1654(6) 0.4992(6) 0.033(2) Uani 0.5 1 d D . P C 2
H23A H 0.7476 1.1395 0.4867 0.049 Uiso 0.5 1 calc R U P C 2
H23B H 0.7378 1.2141 0.5304 0.049 Uiso 0.5 1 calc R U P C 2
H23C H 0.6778 1.1827 0.4540 0.049 Uiso 0.5 1 calc R U P C 2
C19 C 0.7029(5) 1.1642(6) 0.2082(7) 0.042(3) Uani 0.5 1 d D . P B 2
H19A H 0.7054 1.1359 0.1685 0.062 Uiso 0.5 1 calc R U P B 2
H19B H 0.7331 1.1380 0.2553 0.062 Uiso 0.5 1 calc R U P B 2
H19C H 0.7145 1.2229 0.2095 0.062 Uiso 0.5 1 calc R U P B 2
C21 C 0.6392(6) 1.2102(6) 0.2650(5) 0.037(2) Uani 0.5 1 d D . P B 2
H21A H 0.6551 1.2665 0.2655 0.055 Uiso 0.5 1 calc R U P B 2
H21B H 0.6694 1.1818 0.3110 0.055 Uiso 0.5 1 calc R U P B 2
H21C H 0.5961 1.2133 0.2601 0.055 Uiso 0.5 1 calc R U P B 2
C18 C 0.6666(6) 1.1539(6) 0.1423(7) 0.040(3) Uani 0.5 1 d D . P B 1
H18A H 0.6346 1.1322 0.0938 0.060 Uiso 0.5 1 calc R U P B 1
H18B H 0.7047 1.1173 0.1649 0.060 Uiso 0.5 1 calc R U P B 1
H18C H 0.6799 1.2098 0.1369 0.060 Uiso 0.5 1 calc R U P B 1
C27 C 0.6699(6) 1.1381(7) 0.5788(7) 0.043(3) Uani 0.5 1 d D . P C 2
H27A H 0.6274 1.1603 0.5419 0.064 Uiso 0.5 1 calc R U P C 2
H27B H 0.6983 1.1838 0.6082 0.064 Uiso 0.5 1 calc R U P C 2
H27C H 0.6642 1.0993 0.6110 0.064 Uiso 0.5 1 calc R U P C 2
C17 C 0.5849(6) 1.2061(8) 0.1293(6) 0.035(3) Uani 0.5 1 d D . P B 2
H17A H 0.5426 1.2025 0.1263 0.052 Uiso 0.5 1 calc R U P B 2
H17B H 0.5815 1.1830 0.0844 0.052 Uiso 0.5 1 calc R U P B 2
H17C H 0.5985 1.2644 0.1346 0.052 Uiso 0.5 1 calc R U P B 2
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'
Gd Gd -0.1653 3.9035 '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
O002 Gd01 O002 136.36(12) 2_655 . ?
O003 Gd01 O002 75.72(10) . . ?
O003 Gd01 O002 74.83(10) . 2_655 ?
O003 Gd01 O002 74.83(10) 2_655 . ?
O003 Gd01 O002 75.72(10) 2_655 2_655 ?
O003 Gd01 O003 93.71(15) 2_655 . ?
O003 Gd01 O004 144.68(10) 2_655 2_655 ?
O003 Gd01 O004 82.19(10) 2_655 . ?
O003 Gd01 O004 144.68(10) . . ?
O003 Gd01 O004 82.19(10) . 2_655 ?
O003 Gd01 O005 87.07(11) 2_655 . ?
O003 Gd01 O005 87.07(11) . 2_655 ?
O003 Gd01 O005 144.68(11) 2_655 2_655 ?
O003 Gd01 O005 144.68(11) . . ?
O004 Gd01 O002 135.17(9) 2_655 2_655 ?
O004 Gd01 O002 70.15(9) 2_655 . ?
O004 Gd01 O002 135.17(9) . . ?
O004 Gd01 O002 70.15(9) . 2_655 ?
O004 Gd01 O004 120.36(14) . 2_655 ?
O005 Gd01 O002 138.65(10) 2_655 . ?
O005 Gd01 O002 70.43(10) . . ?
O005 Gd01 O002 138.65(10) . 2_655 ?
O005 Gd01 O002 70.43(10) 2_655 2_655 ?
O005 Gd01 O004 77.21(10) 2_655 . ?
O005 Gd01 O004 77.21(10) . 2_655 ?
O005 Gd01 O004 70.44(10) 2_655 2_655 ?
O005 Gd01 O004 70.44(10) . . ?
O005 Gd01 O005 112.00(16) 2_655 . ?
C7 O002 Gd01 123.5(2) . . ?
C7 O002 C29 111.1(3) . . ?
C29 O002 Gd01 125.3(2) . . ?
C14 O003 Gd01 178.4(3) . . ?
C31 O004 Gd01 127.5(3) . . ?
C33 O005 Gd01 128.2(3) . . ?
O003 C14 C9 120.9(4) . . ?
O003 C14 C13 120.1(4) . . ?
C9 C14 C13 119.0(4) . . ?
O002 C7 C2 119.3(4) . . ?
C6 C7 O002 119.2(3) . . ?
C6 C7 C2 121.5(4) . . ?
C7 C6 C8 122.3(4) . . ?
C7 C6 C5 118.5(4) . . ?
C5 C6 C8 119.1(4) . . ?
C14 C9 C8 119.6(4) . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 121.0(4) . . ?
O004 C31 C32 124.9(4) . . ?
O004 C31 C30 116.8(4) . . ?
C32 C31 C30 118.3(4) . . ?
C6 C8 H8A 109.6 . . ?
C6 C8 H8B 109.6 . . ?
C9 C8 C6 110.5(3) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C35 N00C C35 107.3(5) . 2_655 ?
C35 N00C C39 110.6(3) . . ?
C35 N00C C39 111.1(4) . 2_655 ?
C35 N00C C39 111.1(4) 2_655 . ?
C35 N00C C39 110.6(3) 2_655 2_655 ?
C39 N00C C39 106.1(5) . 2_655 ?
O002 C29 H29A 109.5 . . ?
O002 C29 H29B 109.5 . . ?
O002 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C2 C1 122.0(4) . . ?
C3 C2 C7 117.8(4) . . ?
C3 C2 C1 120.1(4) . . ?
C31 C32 H32 118.1 . . ?
C31 C32 C33 123.9(4) . . ?
C33 C32 H32 118.1 . . ?
C14 C13 C1 119.1(4) . 2_655 ?
C12 C13 C14 119.7(4) . . ?
C12 C13 C1 121.2(4) . 2_655 ?
O005 C33 C32 125.4(4) . . ?
O005 C33 C34 115.8(4) . . ?
C32 C33 C34 118.8(4) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C13 C1 C2 111.5(4) 2_655 . ?
C13 C1 H1A 109.3 2_655 . ?
C13 C1 H1B 109.3 2_655 . ?
H1A C1 H1B 108.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C4 C15 120.6(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C15 122.4(4) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.4 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 H10 118.5 . . ?
C13 C12 H12 118.8 . . ?
C13 C12 C11 122.3(4) . . ?
C11 C12 H12 118.8 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C22 121.6(4) . . ?
C12 C11 C22 121.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N00C C35 H35A 108.5 . . ?
N00C C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N00C 115.3(4) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C4 C15 C21 108.9(5) . . ?
C4 C15 C18 103.9(5) . . ?
C16 C15 C4 106.6(6) . . ?
C16 C15 C18 105.5(7) . . ?
C20 C15 C4 114.7(5) . . ?
C20 C15 C16 115.3(7) . . ?
C20 C15 C18 109.8(7) . . ?
C19 C15 C4 110.3(5) . . ?
C19 C15 C21 102.3(7) . . ?
C17 C15 C4 116.7(6) . . ?
C17 C15 C19 114.2(7) . . ?
C17 C15 C21 103.1(7) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.5(5) . . ?
C11 C22 C26 108.4(5) . . ?
C11 C22 C25 106.4(5) . . ?
C11 C22 C28 104.9(5) . . ?
C11 C22 C23 107.0(5) . . ?
C24 C22 C11 119.2(6) . . ?
C24 C22 C26 110.2(6) . . ?
C24 C22 C28 112.9(7) . . ?
C25 C22 C23 98.2(6) . . ?
C28 C22 C26 99.2(6) . . ?
C27 C22 C11 120.4(6) . . ?
C27 C22 C25 112.9(7) . . ?
C27 C22 C23 109.6(7) . . ?
N00C C39 H39A 108.6 . . ?
N00C C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 N00C 114.5(4) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C40 C39 109.6(5) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.5(5) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.6(6) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C44 C43 176.6(12) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Gd01 O002 2.618(3) 2_655 ?
Gd01 O002 2.618(3) . ?
Gd01 O003 2.189(3) . ?
Gd01 O003 2.189(3) 2_655 ?
Gd01 O004 2.420(3) 2_655 ?
Gd01 O004 2.420(3) . ?
Gd01 O005 2.405(3) 2_655 ?
Gd01 O005 2.405(3) . ?
O002 C7 1.396(5) . ?
O002 C29 1.439(5) . ?
O003 C14 1.316(5) . ?
O004 C31 1.271(5) . ?
O005 C33 1.263(5) . ?
C14 C9 1.405(6) . ?
C14 C13 1.408(6) . ?
C7 C6 1.390(6) . ?
C7 C2 1.399(5) . ?
C6 C8 1.517(5) . ?
C6 C5 1.403(6) . ?
C9 C8 1.515(6) . ?
C9 C10 1.394(6) . ?
C31 C32 1.395(6) . ?
C31 C30 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N00C C35 1.529(7) 2_655 ?
N00C C35 1.529(7) . ?
N00C C39 1.529(6) 2_655 ?
N00C C39 1.529(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 C1 1.518(6) . ?
C2 C3 1.396(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(6) . ?
C13 C1 1.512(6) 2_655 ?
C13 C12 1.394(6) . ?
C33 C34 1.511(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.407(6) . ?
C1 C13 1.512(6) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4 C3 1.387(6) . ?
C4 C15 1.539(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.470(15) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(6) . ?
C11 C22 1.523(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(9) . ?
C15 C16 1.535(11) . ?
C15 C20 1.407(9) . ?
C15 C19 1.514(9) . ?
C15 C21 1.656(10) . ?
C15 C18 1.633(9) . ?
C15 C17 1.496(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(7) . ?
C41 C40 1.520(7) . ?
C22 C24 1.375(9) . ?
C22 C26 1.642(9) . ?
C22 C25 1.615(10) . ?
C22 C28 1.621(9) . ?
C22 C23 1.666(9) . ?
C22 C27 1.367(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.523(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.494(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.546(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 N1 1.152(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
Gd01 O002 C7 C6 89.9(4) . . . . ?
Gd01 O002 C7 C2 -89.8(4) . . . . ?
Gd01 O004 C31 C32 34.1(6) . . . . ?
Gd01 O004 C31 C30 -146.8(3) . . . . ?
Gd01 O005 C33 C32 -32.2(7) . . . . ?
Gd01 O005 C33 C34 149.9(4) . . . . ?
O002 C7 C6 C8 -9.0(6) . . . . ?
O002 C7 C6 C5 175.5(3) . . . . ?
O002 C7 C2 C1 7.5(6) . . . . ?
O002 C7 C2 C3 -175.6(4) . . . . ?
O003 C14 C9 C8 -0.6(6) . . . . ?
O003 C14 C9 C10 176.0(4) . . . . ?
O003 C14 C13 C1 1.3(6) . . . 2_655 ?
O003 C14 C13 C12 -175.8(4) . . . . ?
O004 C31 C32 C33 0.3(7) . . . . ?
C14 C9 C8 C6 78.4(5) . . . . ?
C14 C9 C10 C11 0.5(6) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C7 C6 C8 C9 -105.0(4) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
C7 C2 C1 C13 105.7(5) . . . 2_655 ?
C7 C2 C3 C4 -0.7(6) . . . . ?
C6 C7 C2 C1 -172.2(4) . . . . ?
C6 C7 C2 C3 4.6(6) . . . . ?
C6 C5 C4 C3 2.6(6) . . . . ?
C6 C5 C4 C15 -177.7(4) . . . . ?
C9 C14 C13 C1 -179.5(4) . . . 2_655 ?
C9 C14 C13 C12 3.4(6) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C9 C10 C11 C22 -176.5(4) . . . . ?
C31 C32 C33 O005 -1.6(8) . . . . ?
C31 C32 C33 C34 176.2(5) . . . . ?
C8 C6 C5 C4 -174.6(4) . . . . ?
C8 C9 C10 C11 177.0(4) . . . . ?
N00C C35 C36 C37 177.5(4) . . . . ?
N00C C39 C40 C41 173.5(6) . . . . ?
C29 O002 C7 C6 -87.0(4) . . . . ?
C29 O002 C7 C2 93.3(4) . . . . ?
C2 C7 C6 C8 170.8(4) . . . . ?
C2 C7 C6 C5 -4.8(6) . . . . ?
C13 C14 C9 C8 -179.8(4) . . . . ?
C13 C14 C9 C10 -3.2(6) . . . . ?
C13 C12 C11 C10 -1.8(6) . . . . ?
C13 C12 C11 C22 176.7(4) . . . . ?
C5 C6 C8 C9 70.5(5) . . . . ?
C5 C4 C3 C2 -2.8(6) . . . . ?
C5 C4 C15 C16 -138.8(6) . . . . ?
C5 C4 C15 C20 -9.9(8) . . . . ?
C5 C4 C15 C19 62.8(7) . . . . ?
C5 C4 C15 C21 -48.7(6) . . . . ?
C5 C4 C15 C18 110.0(6) . . . . ?
C5 C4 C15 C17 -164.8(7) . . . . ?
C1 C2 C3 C4 176.2(4) . . . . ?
C1 C13 C12 C11 -177.9(4) 2_655 . . . ?
C30 C31 C32 C33 -178.7(4) . . . . ?
C3 C2 C1 C13 -71.1(5) . . . 2_655 ?
C3 C4 C15 C16 40.8(7) . . . . ?
C3 C4 C15 C20 169.7(7) . . . . ?
C3 C4 C15 C19 -117.6(7) . . . . ?
C3 C4 C15 C21 130.9(6) . . . . ?
C3 C4 C15 C18 -70.4(7) . . . . ?
C3 C4 C15 C17 14.8(8) . . . . ?
C10 C9 C8 C6 -98.1(4) . . . . ?
C10 C11 C22 C24 -5.7(8) . . . . ?
C10 C11 C22 C26 -132.8(5) . . . . ?
C10 C11 C22 C25 -59.4(6) . . . . ?
C10 C11 C22 C28 121.9(6) . . . . ?
C10 C11 C22 C23 44.8(6) . . . . ?
C10 C11 C22 C27 170.7(7) . . . . ?
C12 C11 C22 C24 175.9(7) . . . . ?
C12 C11 C22 C26 48.8(6) . . . . ?
C12 C11 C22 C25 122.3(6) . . . . ?
C12 C11 C22 C28 -56.4(6) . . . . ?
C12 C11 C22 C23 -133.6(5) . . . . ?
C12 C11 C22 C27 -7.7(9) . . . . ?
C35 N00C C35 C36 -171.6(5) 2_655 . . . ?
C35 N00C C39 C40 -52.7(8) . . . . ?
C35 N00C C39 C40 66.4(7) 2_655 . . . ?
C35 C36 C37 C38 177.9(5) . . . . ?
C15 C4 C3 C2 177.6(4) . . . . ?
C39 N00C C35 C36 -50.3(6) . . . . ?
C39 N00C C35 C36 67.3(5) 2_655 . . . ?
C39 N00C C39 C40 -173.3(8) 2_655 . . . ?
C42 C41 C40 C39 -175.8(6) . . . . ?
