#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:06:45 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710721.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_7710721
loop_
_publ_author_name
'Li, Ying'
'Xu, Yan-Jun'
'Fan, Ming-Yue'
'Feng, Zhen-Jie'
'Li, Jun-Jun'
'Wu, Xue-Song'
'Sun, Jing'
'Wang, Xinlong'
'Su, Zhong-Min'
_publ_section_title
;
 Three layered cucurbit[6]uril-based metal-organic rotaxane networks
 functionalized by sulfonic groups for proton conduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01283A
_journal_year                    2022
_chemical_formula_moiety         'C17 H21 Cu N2 O9 S, C18 H18 N12 O6, 4(H2 O)'
_chemical_formula_sum            'C35 H47 Cu N14 O19 S'
_chemical_formula_weight         1063.46
_chemical_name_systematic        CUST-712
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5994(18)
_cell_length_b                   16.5057(19)
_cell_length_c                   17.149(2)
_cell_measurement_reflns_used    3669
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.16
_cell_volume                     4160.7(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23782
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_min         1.529
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0449
_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)+(0.0541P)²+2.7634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5332
_reflns_number_total             7352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01283a2.cif
_cod_data_source_block           2
_cod_database_code               7710721
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H37A,H37B} of C37, {H35B,H35A} of C35, {H36A,H36B} of C36,
   {H1AA,H1AB} of C1A, {H38A,H38B} of C38, {H34C,H34D} of C34A, {H25A,H25B} of
  C25, {H29A,H29B} of C29, {H31A,H31B} of C31, {H23A,H23B} of C23, {H20A,H20B}
  of C20, {H30A,H30B} of C30, {H32A,H32B} of C32, {H34A,H34B} of C34B, All C(H,
  H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, {H1BA,H1BB} of C1B
2. Restrained distances
 C1A-C1B
 1.568 with sigma of 0.001
 C1B-H1BB
 0.97 with sigma of 0.001
 C1B-H1BA
 0.97 with sigma of 0.001
 C1A-H1BA
 2.11 with sigma of 0.001
 C1A-H1BB
 2.11 with sigma of 0.001
 C38-H34B
 1.2453 with sigma of 0.0001
 C1B-C1A \\sim C37-C1A
 with sigma of 0.001
 C34A-C28 \\sim C28-C1B_$1 \\sim C38-C28 \\sim C34B-C28
 with sigma of 0.001
 C36-C34B_$1 \\sim C36-C35
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C34B \\sim C34A \\sim C37 \\sim C1A \\sim C1B \\sim C35 \\sim C36 \\sim C38:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C34A) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C34B) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C34A, C28, C37, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34B, C38, C37, C35, C36, C1B, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H28C(0.5) H28D(0.5) H28A(0.5) H28B(0.5) C34B(0.25) H34A(0.25)
 H34B(0.25) C34A(0.25) H34C(0.25) H34D(0.25) C37(0.25) H37A(0.25) H37B(0.25)
 C1A(0.25) H1AA(0.25) H1AB(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) C35(0.25)
 H35B(0.25) H35A(0.25) C36(0.25) H36A(0.25) H36B(0.25) C38(0.25) H38A(0.25)
 H38B(0.25)
6.a Riding coordinates:
 C34B(H34A,H34B), C35(H35B,H35A), C36(H36A,H36B)
6.b Free rotating group:
 O13(H13A,H13B), O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B)
6.c Rotating group:
 O2(H2A,H2B), O11(H11A,H11B)
6.d Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C24(H24)
6.e Secondary CH2 refined with riding coordinates:
 N12(H12A,H12B), C20(H20A,H20B), C23(H23A,H23B), C25(H25A,H25B), C28(H28C,
 H28D), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C34A(H34C,H34D), C37(H37A,H37B), C1A(H1AA,H1AB), C38(H38A,H38B)
6.f Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C15(H15), C27(H27), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.45520(3) 0.26863(3) 0.48516(3) 0.03275(14) Uani 1 1 d . . . . .
S1 S 0.92543(6) 0.50488(6) 0.64917(6) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.54092(14) 0.33354(14) 0.57408(14) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.37231(16) 0.36143(14) 0.44491(15) 0.0414(6) Uani 1 1 d . . . . .
H2A H 0.348356 0.376405 0.481830 0.062 Uiso 1 1 d GR . . . .
H2B H 0.325121 0.346808 0.403149 0.062 Uiso 1 1 d GR . . . .
O3 O 1.20828(15) 0.16977(15) 0.68584(16) 0.0415(6) Uani 1 1 d . . . . .
O4 O 1.16922(16) 0.05101(16) 0.33657(16) 0.0442(6) Uani 1 1 d . . . . .
O5 O 0.90474(16) 0.29094(16) 0.87958(15) 0.0428(6) Uani 1 1 d . . . . .
O6 O 0.77460(16) 0.22459(16) 0.82219(16) 0.0461(7) Uani 1 1 d . . . . .
O7 O 1.17918(16) 0.21494(16) 0.48189(16) 0.0450(7) Uani 1 1 d . . . . .
O8 O 0.76250(16) 0.02170(16) 0.25557(16) 0.0457(7) Uani 1 1 d . . . . .
O9 O 0.80324(17) 0.13961(16) 0.61287(17) 0.0480(7) Uani 1 1 d . . . . .
O10 O 0.77145(16) 0.17331(16) 0.40642(17) 0.0501(7) Uani 1 1 d . . . . .
N1 N 0.53132(17) 0.17133(17) 0.53384(17) 0.0326(7) Uani 1 1 d . . . . .
O11 O 0.36210(17) 0.23320(17) 0.56410(19) 0.0553(8) Uani 1 1 d . . . . .
H11A H 0.375182 0.184485 0.585081 0.083 Uiso 1 1 d GR . . . .
H11B H 0.305266 0.228657 0.531964 0.083 Uiso 1 1 d GR . . . .
N2 N 1.03926(18) 0.22413(17) 0.37985(18) 0.0346(7) Uani 1 1 d . . . . .
O12 O 0.88508(19) 0.58303(16) 0.6275(2) 0.0604(8) Uani 1 1 d . . . . .
N3 N 0.87461(19) 0.10963(18) 0.24888(19) 0.0391(7) Uani 1 1 d . . . . .
N4 N 1.05544(19) 0.27477(18) 0.50348(19) 0.0382(7) Uani 1 1 d . . . . .
O13 O 1.11879(18) 0.62574(18) 0.80843(19) 0.0541(7) Uani 1 1 d . . . . .
H13A H 1.082946 0.587741 0.784508 0.081 Uiso 1 1 d G . . . .
H13B H 1.165428 0.618943 0.794141 0.081 Uiso 1 1 d G . . . .
O14 O 0.9503(2) 0.46571(18) 0.5849(2) 0.0651(9) Uani 1 1 d . . . . .
N5 N 1.10124(19) 0.15751(18) 0.75085(19) 0.0396(7) Uani 1 1 d . . . . .
N6 N 1.03719(19) 0.12284(18) 0.27647(18) 0.0381(7) Uani 1 1 d . . . . .
N7 N 0.89290(19) 0.25527(17) 0.4737(2) 0.0377(7) Uani 1 1 d . . . . .
N8 N 0.87512(19) 0.21651(19) 0.34576(19) 0.0405(7) Uani 1 1 d . . . . .
N9 N 0.87731(19) -0.01711(19) 0.20684(18) 0.0399(7) Uani 1 1 d . . . . .
O15 O 0.59825(18) 0.3725(2) 0.47833(16) 0.0693(10) Uani 1 1 d . . . . .
N10 N 0.9137(2) 0.23360(18) 0.6183(2) 0.0405(7) Uani 1 1 d . . . . .
N11 N 1.0773(2) 0.24541(18) 0.6475(2) 0.0407(8) Uani 1 1 d . . . . .
N12 N 0.74958(19) 0.01795(19) 0.4973(2) 0.0444(8) Uani 1 1 d . . . . .
H12A H 0.751576 0.070144 0.484931 0.053 Uiso 1 1 calc R . . . .
H12B H 0.779320 0.012372 0.551196 0.053 Uiso 1 1 calc R . . . .
N13 N 0.9376(2) 0.14740(19) 0.7226(2) 0.0421(8) Uani 1 1 d . . . . .
N14 N 1.0423(2) -0.00535(19) 0.24000(19) 0.0415(8) Uani 1 1 d . . . . .
O16 O 1.00191(18) 0.5063(2) 0.72606(19) 0.0675(9) Uani 1 1 d . . . . .
O17 O 0.2569(2) 0.4077(2) 0.5360(2) 0.0733(9) Uani 1 1 d . . . . .
H17A H 0.239192 0.444849 0.561455 0.110 Uiso 1 1 d G . . . .
H17B H 0.211824 0.399735 0.492217 0.110 Uiso 1 1 d G . . . .
C1 C 0.8049(2) 0.3362(2) 0.74979(19) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.8288(2) 0.2793(2) 0.8223(2) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.7195(2) 0.3300(2) 0.6890(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.678142 0.292459 0.695891 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8429(2) 0.44019(19) 0.6684(2) 0.0288(7) Uani 1 1 d . . . . .
C5 C 0.6036(2) 0.3644(2) 0.5506(2) 0.0369(9) Uani 1 1 d . . . . .
C6 C 0.8669(2) 0.39246(19) 0.7391(2) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.924028 0.397918 0.779195 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6130(2) 0.0502(2) 0.5286(2) 0.0341(8) Uani 1 1 d . . . . .
C8 C 1.1361(2) 0.1881(2) 0.6935(2) 0.0355(8) Uani 1 1 d . . . . .
C9 C 0.7575(2) 0.4332(2) 0.6085(2) 0.0318(8) Uani 1 1 d . . . . .
H9 H 0.742184 0.465442 0.561322 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6945(2) 0.3779(2) 0.6189(2) 0.0292(7) Uani 1 1 d . . . . .
C11 C 1.0990(2) 0.2360(2) 0.4576(2) 0.0353(8) Uani 1 1 d . . . . .
C12 C 0.5616(2) 0.1165(2) 0.4915(2) 0.0354(8) Uani 1 1 d . . . . .
H12 H 0.547337 0.123449 0.434700 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8314(2) 0.0360(2) 0.2395(2) 0.0386(9) Uani 1 1 d . . . . .
C14 C 1.0907(2) 0.0553(2) 0.2894(2) 0.0383(9) Uani 1 1 d . . . . .
C15 C 0.5536(2) 0.1609(2) 0.6157(2) 0.0386(9) Uani 1 1 d . . . . .
H15 H 0.533833 0.199063 0.645760 0.046 Uiso 1 1 calc R . . . .
C16 C 0.9549(2) 0.2674(2) 0.3676(2) 0.0397(9) Uani 1 1 d . . . . .
H16 H 0.947363 0.312184 0.328263 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9646(2) 0.2986(2) 0.4548(2) 0.0375(9) Uani 1 1 d . . . . .
H17 H 0.956375 0.357432 0.455430 0.045 Uiso 1 1 calc R . . . .
C18 C 0.8396(2) 0.2112(2) 0.4082(2) 0.0377(9) Uani 1 1 d . . . . .
C19 C 0.9486(2) 0.1099(2) 0.2147(2) 0.0396(9) Uani 1 1 d . . . . .
H19 H 0.936896 0.147336 0.167989 0.047 Uiso 1 1 calc R . . . .
C20 C 0.8493(2) -0.1000(2) 0.1867(2) 0.0433(9) Uani 1 1 d . . . . .
H20A H 0.857479 -0.113997 0.134742 0.052 Uiso 1 1 calc R . . . .
H20B H 0.784953 -0.104542 0.178955 0.052 Uiso 1 1 calc R . . . .
C21 C 1.0176(2) 0.1977(2) 0.7483(2) 0.0398(9) Uani 1 1 d . . . . .
H21 H 1.024324 0.225477 0.800504 0.048 Uiso 1 1 calc R . . . .
C22 C 0.9521(2) 0.0210(2) 0.1883(2) 0.0405(9) Uani 1 1 d . . . . .
H22 H 0.944486 0.016852 0.129308 0.049 Uiso 1 1 calc R . . . .
C23 C 0.8320(2) 0.1822(2) 0.2645(2) 0.0440(9) Uani 1 1 d . . . . .
H23A H 0.769058 0.170207 0.257766 0.053 Uiso 1 1 calc R . . . .
H23B H 0.832175 0.222415 0.223293 0.053 Uiso 1 1 calc R . . . .
C24 C 1.0009(2) 0.2587(2) 0.6758(2) 0.0395(9) Uani 1 1 d . . . . .
H24 H 0.999039 0.314669 0.694276 0.047 Uiso 1 1 calc R . . . .
C25 C 1.0704(2) 0.2005(2) 0.3122(2) 0.0408(9) Uani 1 1 d . . . . .
H25A H 1.051362 0.241414 0.269155 0.049 Uiso 1 1 calc R . . . .
H25B H 1.136420 0.199336 0.332225 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8773(2) 0.1698(2) 0.6479(3) 0.0410(9) Uani 1 1 d . . . . .
O18 O 1.1056(2) 0.3800(3) 0.8126(3) 0.0944(12) Uani 1 1 d . . . . .
H18A H 1.162745 0.372200 0.828666 0.142 Uiso 1 1 d G . . . .
H18B H 1.097215 0.421502 0.781705 0.142 Uiso 1 1 d G . . . .
C27 C 0.6333(2) 0.0403(2) 0.6130(3) 0.0449(10) Uani 1 1 d . . . . .
H27 H 0.666420 -0.004534 0.639650 0.054 Uiso 1 1 calc R . . . .
C28 C 0.7982(2) -0.0287(2) 0.4517(2) 0.0417(9) Uani 1 1 d D U . . .
H28C H 0.759969 -0.030024 0.394004 0.050 Uiso 0.5 1 calc R . P A 2
H28D H 0.803687 -0.084023 0.471889 0.050 Uiso 0.5 1 calc R . P A 2
H28A H 0.769227 -0.022012 0.392498 0.050 Uiso 0.5 1 calc R . P B -2
H28B H 0.799102 -0.085878 0.465040 0.050 Uiso 0.5 1 calc R . P B -2
C29 C 1.0991(2) 0.2974(2) 0.5891(2) 0.0413(9) Uani 1 1 d . . . . .
H29A H 1.164481 0.296897 0.601337 0.050 Uiso 1 1 calc R . . . .
H29B H 1.081560 0.352413 0.596776 0.050 Uiso 1 1 calc R . . . .
C30 C 0.6530(2) -0.0049(2) 0.4807(3) 0.0421(9) Uani 1 1 d . . . . .
H30A H 0.649381 -0.060676 0.497236 0.051 Uiso 1 1 calc R . . . .
H30B H 0.619352 -0.000267 0.422012 0.051 Uiso 1 1 calc R . . . .
C31 C 0.8650(2) 0.2758(2) 0.5438(3) 0.0433(10) Uani 1 1 d . . . . .
H31A H 0.873045 0.333560 0.553872 0.052 Uiso 1 1 calc R . . . .
H31B H 0.800630 0.264033 0.529713 0.052 Uiso 1 1 calc R . . . .
C32 C 1.0816(3) -0.0823(2) 0.2296(3) 0.0459(10) Uani 1 1 d . . . . .
H32A H 1.058686 -0.097096 0.171477 0.055 Uiso 1 1 calc R . . . .
H32B H 1.147036 -0.076022 0.245214 0.055 Uiso 1 1 calc R . . . .
C33 C 0.6043(2) 0.0967(2) 0.6572(2) 0.0451(10) Uani 1 1 d . . . . .
H33 H 0.618688 0.091578 0.714144 0.054 Uiso 1 1 calc R . . . .
O19 O 0.6453(3) -0.0195(3) 0.0920(3) 0.1109(14) Uani 1 1 d . . . . .
H19A H 0.624558 -0.034543 0.129597 0.166 Uiso 1 1 d G . . . .
H19B H 0.598289 -0.008627 0.050746 0.166 Uiso 1 1 d G . . . .
C34B C 0.8935(3) -0.0004(4) 0.4553(2) 0.036(2) Uani 0.25 1 d D U P C 2
H34A H 0.918454 0.024470 0.509420 0.044 Uiso 0.25 1 d R . P C -2
H34B H 0.883314 0.040850 0.412850 0.044 Uiso 0.25 1 d DR . P C -2
C34A C 0.8985(4) -0.0075(10) 0.4980(10) 0.0323(17) Uani 0.25 1 d D U P C -1
H34C H 0.916482 -0.025349 0.555125 0.039 Uiso 0.25 1 calc R . P C -1
H34D H 0.908101 0.050505 0.497161 0.039 Uiso 0.25 1 calc R . P C -1
C37 C 0.9538(8) -0.0524(14) 0.4518(14) 0.035(2) Uani 0.25 1 d D U P C -1
H37A H 0.942720 -0.027656 0.398010 0.042 Uiso 0.25 1 calc R . P C -1
H37B H 0.934317 -0.108448 0.443309 0.042 Uiso 0.25 1 calc R . P C -1
C1A C 1.0579(7) -0.0486(5) 0.5028(9) 0.038(2) Uani 0.25 1 d D U P C -1
H1AA H 1.090509 -0.083782 0.477076 0.045 Uiso 0.25 1 calc R . P C -1
H1AB H 1.067613 -0.068924 0.558211 0.045 Uiso 0.25 1 calc R . P C -1
C1B C 1.0981(3) 0.0391(5) 0.5090(8) 0.036(3) Uani 0.25 1 d D U P C -1
H1BA H 1.079(4) 0.0645(16) 0.4549(11) 0.054 Uiso 0.25 1 d DR . P D -1
H1BB H 1.062(2) 0.0765(8) 0.529(3) 0.054 Uiso 0.25 1 d DR . P E -1
C35 C 0.9512(9) 0.0015(8) 0.5422(9) 0.030(2) Uani 0.25 1 d D U P C -2
H35B H 0.926145 0.018146 0.584367 0.036 Uiso 0.25 1 d R . P C 1
H35A H 0.970005 -0.054784 0.550907 0.036 Uiso 0.25 1 d R . P C 1
C36 C 1.0420(11) 0.0378(14) 0.5541(15) 0.035(3) Uani 0.25 1 d D U P C -2
H36A H 1.025866 0.079773 0.512187 0.042 Uiso 0.25 1 d R . P C -2
H36B H 1.060376 0.062483 0.608597 0.042 Uiso 0.25 1 d R . P C -2
C38 C 0.8954(3) 0.0061(4) 0.4801(2) 0.035(3) Uani 0.25 1 d D U P C -2
H38A H 0.922226 -0.014838 0.440716 0.042 Uiso 0.25 1 calc R . P C -2
H38B H 0.887430 0.063743 0.469229 0.042 Uiso 0.25 1 calc R . P C -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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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 Cu1 O2 92.52(10) . . ?
C34Bb C28 H28C 107.6 . . ?
C34Bb C28 H28D 107.6 . . ?
O1 Cu1 O5 159.44(10) . 4_565 ?
H28Cb C28 H28D 107.0 . . ?
O1 Cu1 N1 87.68(10) . . ?
H28Cb C28 H28A 12.1 . . ?
H28Db C28 H28A 115.8 . . ?
O1 Cu1 O11 94.53(10) . . ?
O2 Cu1 O5 93.00(10) . 4_565 ?
O2 Cu1 N1 173.77(11) . . ?
C34Bb C28 H28A 96.4 . . ?
H28Cb C28 H28B 100.0 . . ?
C34Bb C28 H28B 110.4 . . ?
O2 Cu1 O11 86.34(10) . . ?
O5 Cu1 N1 88.95(10) 4_565 . ?
O5 Cu1 O11 105.58(11) 4_565 . ?
N1 Cu1 O11 87.43(11) . . ?
H28Db C28 H28B 7.0 . . ?
C34Bb C28 C38 16.1(3) . . ?
C34Bb C35 H34A 35.8 . . ?
O12 S1 O14 114.6(2) . . ?
C34Bb C35 C36 112.5(13) . . ?
O12 S1 O16 112.2(2) . . ?
O12 S1 C4 107.78(16) . . ?
O14 S1 O16 110.6(2) . . ?
O14 S1 C4 105.61(16) . . ?
O16 S1 C4 105.42(17) . . ?
C5 O1 Cu1 111.4(2) . . ?
Cu1 O2 H2A 110.9 . . ?
Cu1 O2 H2B 110.3 . . ?
H2A O2 H2B 103.0 . . ?
C2 O5 Cu1 127.7(2) . 4_666 ?
C12 N1 Cu1 125.5(2) . . ?
C15 N1 Cu1 116.7(2) . . ?
C15 N1 C12 117.8(3) . . ?
Cu1 O11 H11A 111.0 . . ?
Cu1 O11 H11B 110.3 . . ?
H11A O11 H11B 103.1 . . ?
C11 N2 C16 111.2(3) . . ?
C11 N2 C25 121.2(3) . . ?
C16 N2 C25 123.1(3) . . ?
C13 N3 C19 112.2(3) . . ?
C13 N3 C23 121.4(3) . . ?
C23 N3 C19 123.3(3) . . ?
C11 N4 C17 112.3(3) . . ?
C11 N4 C29 123.5(3) . . ?
C17 N4 C29 123.8(3) . . ?
H13A O13 H13B 104.6 . . ?
C8 N5 C20 122.2(3) . 3_756 ?
C8 N5 C21 112.2(3) . . ?
C20 N5 C21 125.1(3) 3_756 . ?
C14 N6 C19 112.3(3) . . ?
C14 N6 C25 122.9(3) . . ?
C25 N6 C19 124.2(3) . . ?
C18 N7 C17 112.5(3) . . ?
C18 N7 C31 122.5(3) . . ?
C31 N7 C17 122.5(3) . . ?
C16 N8 C23 124.1(3) . . ?
C18 N8 C16 112.1(3) . . ?
C18 N8 C23 123.5(3) . . ?
C13 N9 C20 123.3(3) . . ?
C13 N9 C22 112.4(3) . . ?
C20 N9 C22 124.1(3) . . ?
C26 N10 C24 112.3(3) . . ?
C26 N10 C31 122.9(3) . . ?
C31 N10 C24 124.5(3) . . ?
C8 N11 C24 112.3(3) . . ?
C8 N11 C29 122.9(3) . . ?
C29 N11 C24 123.7(3) . . ?
H12A N12 H12B 107.4 . . ?
C28 N12 H12A 108.3 . . ?
C28 N12 H12B 108.3 . . ?
C28 N12 C30 115.7(3) . . ?
C30 N12 H12A 108.3 . . ?
C30 N12 H12B 108.3 . . ?
C21 N13 C32 125.4(3) . 3_756 ?
C26 N13 C21 112.7(3) . . ?
C26 N13 C32 121.8(3) . 3_756 ?
C14 N14 C22 112.3(3) . . ?
C14 N14 C32 123.5(3) . . ?
C32 N14 C22 123.4(3) . . ?
H17A O17 H17B 104.5 . . ?
C3 C1 C2 118.8(3) . . ?
C3 C1 C6 118.8(3) . . ?
C6 C1 C2 122.3(3) . . ?
O5 C2 C1 116.8(3) . . ?
O6 C2 O5 124.8(3) . . ?
O6 C2 C1 118.4(3) . . ?
C1 C3 H3 119.0 . . ?
C10 C3 C1 121.9(3) . . ?
C10 C3 H3 119.0 . . ?
C6 C4 S1 120.0(2) . . ?
C6 C4 C9 120.7(3) . . ?
C9 C4 S1 119.0(3) . . ?
O1 C5 C10 115.4(3) . . ?
O15 C5 O1 124.2(3) . . ?
O15 C5 C10 119.5(3) . . ?
C1 C6 H6 120.1 . . ?
C4 C6 C1 119.7(3) . . ?
C4 C6 H6 120.1 . . ?
C12 C7 C27 118.1(3) . . ?
C12 C7 C30 120.9(3) . . ?
C27 C7 C30 120.7(3) . . ?
O3 C8 N5 126.2(4) . . ?
O3 C8 N11 125.2(3) . . ?
N11 C8 N5 108.6(3) . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C10 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C3 C10 C5 120.3(3) . . ?
C3 C10 C9 118.7(3) . . ?
C9 C10 C5 120.8(3) . . ?
O7 C11 N2 125.2(3) . . ?
O7 C11 N4 125.9(3) . . ?
N4 C11 N2 108.8(3) . . ?
N1 C12 C7 122.7(3) . . ?
N1 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
O8 C13 N3 125.4(4) . . ?
O8 C13 N9 126.3(4) . . ?
N9 C13 N3 108.2(3) . . ?
O4 C14 N6 125.3(4) . . ?
O4 C14 N14 126.2(4) . . ?
N14 C14 N6 108.5(3) . . ?
N1 C15 H15 118.4 . . ?
N1 C15 C33 123.1(3) . . ?
C33 C15 H15 118.4 . . ?
N2 C16 H16 111.5 . . ?
N2 C16 C17 103.6(3) . . ?
N8 C16 N2 114.4(3) . . ?
N8 C16 H16 111.5 . . ?
N8 C16 C17 104.0(3) . . ?
C17 C16 H16 111.5 . . ?
N4 C17 N7 114.7(3) . . ?
N4 C17 C16 103.3(3) . . ?
N4 C17 H17 111.8 . . ?
N7 C17 C16 102.7(3) . . ?
N7 C17 H17 111.8 . . ?
C16 C17 H17 111.8 . . ?
O10 C18 N7 125.4(4) . . ?
O10 C18 N8 126.1(4) . . ?
N7 C18 N8 108.5(3) . . ?
N3 C19 H19 112.0 . . ?
N3 C19 C22 103.1(3) . . ?
N6 C19 N3 113.4(3) . . ?
N6 C19 H19 112.0 . . ?
N6 C19 C22 103.7(3) . . ?
C22 C19 H19 112.0 . . ?
N5 C20 H20A 108.8 3_756 . ?
N5 C20 H20B 108.8 3_756 . ?
N9 C20 N5 113.7(3) . 3_756 ?
N9 C20 H20A 108.8 . . ?
N9 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N5 C21 H21 111.5 . . ?
N5 C21 C24 103.3(3) . . ?
N13 C21 N5 115.1(3) . . ?
N13 C21 H21 111.5 . . ?
N13 C21 C24 103.5(3) . . ?
C24 C21 H21 111.5 . . ?
N9 C22 N14 114.8(3) . . ?
N9 C22 C19 103.7(3) . . ?
N9 C22 H22 111.5 . . ?
N14 C22 C19 103.2(3) . . ?
N14 C22 H22 111.5 . . ?
C19 C22 H22 111.5 . . ?
N3 C23 N8 114.3(3) . . ?
N3 C23 H23A 108.7 . . ?
N3 C23 H23B 108.7 . . ?
N8 C23 H23A 108.7 . . ?
N8 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N10 C24 C21 103.1(3) . . ?
N10 C24 H24 111.6 . . ?
N11 C24 N10 114.9(3) . . ?
N11 C24 C21 103.5(3) . . ?
N11 C24 H24 111.6 . . ?
C21 C24 H24 111.6 . . ?
N2 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
N6 C25 N2 114.1(3) . . ?
N6 C25 H25A 108.7 . . ?
N6 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O9 C26 N10 125.0(4) . . ?
O9 C26 N13 126.6(4) . . ?
N13 C26 N10 108.4(3) . . ?
H18A O18 H18B 104.4 . . ?
C7 C27 H27 120.1 . . ?
C33 C27 C7 119.7(3) . . ?
C33 C27 H27 120.1 . . ?
N12 C28 H28C 107.6 . . ?
N12 C28 H28D 107.6 . . ?
N12 C28 H28A 110.7 . . ?
N12 C28 H28B 110.7 . . ?
N12 C28 C34B 118.8(4) . . ?
N12 C28 C34A 102.9(7) . . ?
N12 C28 C1B 118.6(6) . 3_756 ?
N12 C28 C38 105.3(4) . . ?
H28A C28 H28B 108.8 . . ?
C1B C28 C34A 20.3(6) 3_756 . ?
C38 C28 H28C 122.4 . . ?
C38 C28 H28D 106.1 . . ?
C38 C28 H28A 110.7 . . ?
C38 C28 H28B 110.7 . . ?
N4 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
N11 C29 N4 114.3(3) . . ?
N11 C29 H29A 108.7 . . ?
N11 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N12 C30 C7 108.9(3) . . ?
N12 C30 H30A 109.9 . . ?
N12 C30 H30B 109.9 . . ?
C7 C30 H30A 109.9 . . ?
C7 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N7 C31 H31A 108.7 . . ?
N7 C31 H31B 108.7 . . ?
N10 C31 N7 114.2(3) . . ?
N10 C31 H31A 108.7 . . ?
N10 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N13 C32 N14 113.9(3) 3_756 . ?
N13 C32 H32A 108.8 3_756 . ?
N13 C32 H32B 108.8 3_756 . ?
N14 C32 H32A 108.8 . . ?
N14 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C15 C33 H33 120.7 . . ?
C27 C33 C15 118.6(4) . . ?
C27 C33 H33 120.7 . . ?
H19A O19 H19B 104.5 . . ?
C28 C34A H34C 110.6 . . ?
C28 C34A H34D 110.6 . . ?
C28 C34A C37 105.8(10) . . ?
H34C C34A H34D 108.7 . . ?
C37 C34A H34C 110.6 . . ?
C37 C34A H34D 110.6 . . ?
C34A C37 H37A 109.6 . . ?
C34A C37 H37B 109.6 . . ?
C34A C37 C1A 110.3(15) . . ?
H37A C37 H37B 108.1 . . ?
C1A C37 H37A 109.6 . . ?
C1A C37 H37B 109.6 . . ?
C37 C1A H1AA 109.0 . . ?
C37 C1A H1AB 109.0 . . ?
C37 C1A C1B 113.0(10) . . ?
H1AA C1A H1AB 107.8 . . ?
C1B C1A H1AA 109.0 . . ?
C1B C1A H1AB 109.0 . . ?
C1A C1B H1BA 110.26(14) . . ?
C1A C1B H1BB 110.27(14) . . ?
H1BA C1B H1BB 92(5) . . ?
C35 C34Bb C28 107.7(6) . . ?
C36 C35 H34A 106.6 . . ?
C38 C35 C34B 12.3(4) . . ?
C38 C35 H34A 27.9 . . ?
C38 C35 C36 120.0(14) . . ?
C35 C36 H36A 100.8 . . ?
C35 C36 H36B 105.3 . . ?
H36A C36 H36B 109.5 . . ?
C28 C38 H34A 135.4 . . ?
C28 C38 H34B 92.9 . . ?
C28 C38 H38A 104.8 . . ?
C28 C38 H38B 104.8 . . ?
H34A C38 H34B 114.1 . . ?
H34A C38 H38A 119.4 . . ?
H34A C38 H38B 70.3 . . ?
H34B C38 H38A 59.0 . . ?
H34B C38 H38B 53.1 . . ?
C35 C38 C28 129.8(7) . . ?
C35 C38 H34A 34.9 . . ?
C35 C38 H34B 137.2 . . ?
C35 C38 H38A 104.8 . . ?
C35 C38 H38B 104.8 . . ?
H38A C38 H38B 105.8 . . ?
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
Cu1 O1 1.974(2) . ?
Cu1 O2 1.974(2) . ?
Cu1 O5 1.977(2) 4_565 ?
Cu1 N1 2.006(3) . ?
Cu1 O11 2.367(3) . ?
C34Bb C35 1.461(14) . ?
S1 O12 1.429(3) . ?
S1 O14 1.438(3) . ?
S1 O16 1.452(3) . ?
S1 C4 1.787(3) . ?
O1 C5 1.280(4) . ?
O2 H2A 0.8718 . ?
O2 H2B 0.8718 . ?
O3 C8 1.215(4) . ?
O4 C14 1.223(4) . ?
O5 Cu1 1.977(2) 4_666 ?
O5 C2 1.275(4) . ?
O6 C2 1.236(4) . ?
O7 C11 1.228(4) . ?
O8 C13 1.220(4) . ?
O9 C26 1.216(4) . ?
O10 C18 1.225(4) . ?
N1 C12 1.342(4) . ?
N1 C15 1.339(4) . ?
O11 H11A 0.8767 . ?
O11 H11B 0.8765 . ?
N2 C11 1.362(5) . ?
N2 C16 1.449(4) . ?
N2 C25 1.454(5) . ?
N3 C13 1.372(5) . ?
N3 C19 1.458(4) . ?
N3 C23 1.438(5) . ?
N4 C11 1.360(5) . ?
N4 C17 1.438(4) . ?
N4 C29 1.446(5) . ?
O13 H13A 0.8489 . ?
O13 H13B 0.8493 . ?
N5 C8 1.369(5) . ?
N5 C20 1.445(5) 3_756 ?
N5 C21 1.451(4) . ?
N6 C14 1.365(5) . ?
N6 C19 1.449(4) . ?
N6 C25 1.441(5) . ?
N7 C17 1.453(4) . ?
N7 C18 1.361(5) . ?
N7 C31 1.449(5) . ?
N8 C16 1.444(4) . ?
N8 C18 1.364(5) . ?
N8 C23 1.445(5) . ?
N9 C13 1.364(5) . ?
N9 C20 1.443(5) . ?
N9 C22 1.452(4) . ?
O15 C5 1.222(4) . ?
N10 C24 1.448(4) . ?
N10 C26 1.372(5) . ?
N10 C31 1.430(5) . ?
N11 C8 1.368(5) . ?
N11 C24 1.447(4) . ?
N11 C29 1.443(5) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 C28 1.474(4) . ?
N12 C30 1.485(4) . ?
N13 C21 1.440(4) . ?
N13 C26 1.362(5) . ?
N13 C32 1.443(5) 3_756 ?
N14 C14 1.365(5) . ?
N14 C22 1.456(5) . ?
N14 C32 1.448(5) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8499 . ?
C1 C2 1.504(5) . ?
C1 C3 1.393(4) . ?
C1 C6 1.395(4) . ?
C3 H3 0.9300 . ?
C3 C10 1.382(5) . ?
C4 C6 1.388(5) . ?
C4 C9 1.388(5) . ?
C5 C10 1.523(4) . ?
C6 H6 0.9300 . ?
C7 C12 1.380(5) . ?
C7 C27 1.385(5) . ?
C7 C30 1.496(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(5) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C15 C33 1.370(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.540(5) . ?
C17 H17 0.9800 . ?
C19 H19 0.9800 . ?
C19 C22 1.541(5) . ?
C20 N5 1.445(5) 3_756 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C24 1.553(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
O18 H18A 0.8505 . ?
O18 H18B 0.8491 . ?
C27 H27 0.9300 . ?
C27 C33 1.369(5) . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C34B 1.539(5) . ?
C28 C34A 1.540(5) . ?
C28 C1B 1.539(5) 3_756 ?
C28 C38 1.540(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N13 1.443(5) 3_756 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33 0.9300 . ?
O19 H19A 0.8503 . ?
O19 H19B 0.8505 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C37 1.54(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C1A 1.5677(15) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.5677(11) . ?
C1B H1BA 0.9700(11) . ?
C1B H1BB 0.9700(11) . ?
C35 H34A 0.7274 . ?
C35 C36 1.49(2) . ?
C35 C38 1.130(14) . ?
C36 H36A 0.9696 . ?
C36 H36B 0.9701 . ?
C38 H34A 0.5942 . ?
C38 H34B 1.2453 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
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
Cu1 O1 C5 O15 19.1(5) . . . . ?
Cu1 O1 C5 C10 -150.5(2) . . . . ?
Cu1 O5 C2 O6 -3.5(5) 4_666 . . . ?
Cu1 O5 C2 C1 177.1(2) 4_666 . . . ?
Cu1 N1 C12 C7 -179.3(2) . . . . ?
Cu1 N1 C15 C33 179.2(3) . . . . ?
C30 N12 C28 C34Bb 170.9(3) . . . . ?
S1 C4 C6 C1 -173.7(2) . . . . ?
S1 C4 C9 C10 174.5(2) . . . . ?
O1 C5 C10 C3 27.1(5) . . . . ?
O1 C5 C10 C9 -159.0(3) . . . . ?
N1 C15 C33 C27 -0.3(6) . . . . ?
N2 C16 C17 N4 4.5(3) . . . . ?
N2 C16 C17 N7 -115.1(3) . . . . ?
O12 S1 C4 C6 -132.1(3) . . . . ?
O12 S1 C4 C9 53.5(3) . . . . ?
N3 C19 C22 N9 2.7(3) . . . . ?
N3 C19 C22 N14 -117.3(3) . . . . ?
O14 S1 C4 C6 105.0(3) . . . . ?
O14 S1 C4 C9 -69.4(3) . . . . ?
N5 C21 C24 N10 119.6(3) . . . . ?
N5 C21 C24 N11 -0.4(3) . . . . ?
N6 C19 C22 N9 121.1(3) . . . . ?
N6 C19 C22 N14 1.1(3) . . . . ?
N8 C16 C17 N4 124.3(3) . . . . ?
N8 C16 C17 N7 4.7(3) . . . . ?
O15 C5 C10 C3 -143.1(4) . . . . ?
O15 C5 C10 C9 30.8(6) . . . . ?
N12 C28 C34A C37 -178.3(11) . . . . ?
N12 C28 C38 C35 69.3(12) . . . . ?
N13 C21 C24 N10 -0.7(3) . . . . ?
N13 C21 C24 N11 -120.7(3) . . . . ?
O16 S1 C4 C6 -12.1(3) . . . . ?
O16 S1 C4 C9 173.5(3) . . . . ?
C1 C3 C10 C5 174.9(3) . . . . ?
C1 C3 C10 C9 0.9(5) . . . . ?
C2 C1 C3 C10 -177.1(3) . . . . ?
C2 C1 C6 C4 176.2(3) . . . . ?
C3 C1 C2 O5 -174.8(3) . . . . ?
C3 C1 C2 O6 5.7(5) . . . . ?
C3 C1 C6 C4 -0.6(5) . . . . ?
C4 C9 C10 C3 -0.9(5) . . . . ?
C4 C9 C10 C5 -174.9(3) . . . . ?
C6 C1 C2 O5 8.4(5) . . . . ?
C6 C1 C2 O6 -171.0(3) . . . . ?
C6 C1 C3 C10 -0.2(5) . . . . ?
C6 C4 C9 C10 0.1(5) . . . . ?
C7 C27 C33 C15 1.6(6) . . . . ?
C8 N5 C21 N13 114.2(3) . . . . ?
C8 N5 C21 C24 2.3(4) . . . . ?
C8 N11 C24 N10 -113.2(4) . . . . ?
C8 N11 C24 C21 -1.5(4) . . . . ?
C8 N11 C29 N4 103.7(4) . . . . ?
C9 C4 C6 C1 0.6(5) . . . . ?
C11 N2 C16 N8 -120.9(3) . . . . ?
C11 N2 C16 C17 -8.4(4) . . . . ?
C11 N2 C25 N6 117.7(3) . . . . ?
C11 N4 C17 N7 111.6(3) . . . . ?
C11 N4 C17 C16 0.7(4) . . . . ?
C11 N4 C29 N11 -103.2(4) . . . . ?
C12 N1 C15 C33 -1.0(5) . . . . ?
C12 C7 C27 C33 -1.7(5) . . . . ?
C12 C7 C30 N12 98.2(4) . . . . ?
C13 N3 C19 N6 -116.4(3) . . . . ?
C13 N3 C19 C22 -5.0(4) . . . . ?
C13 N3 C23 N8 112.5(4) . . . . ?
C13 N9 C20 N5 -99.1(4) . . . 3_756 ?
C13 N9 C22 N14 112.0(3) . . . . ?
C13 N9 C22 C19 0.2(4) . . . . ?
C14 N6 C19 N3 111.1(3) . . . . ?
C14 N6 C19 C22 0.0(4) . . . . ?
C14 N6 C25 N2 -106.5(4) . . . . ?
C14 N14 C22 N9 -114.0(4) . . . . ?
C14 N14 C22 C19 -1.9(4) . . . . ?
C14 N14 C32 N13 101.1(4) . . . 3_756 ?
C15 N1 C12 C7 0.9(5) . . . . ?
C16 N2 C11 O7 -170.6(3) . . . . ?
C16 N2 C11 N4 9.3(4) . . . . ?
C16 N2 C25 N6 -88.0(4) . . . . ?
C16 N8 C18 O10 178.8(3) . . . . ?
C16 N8 C18 N7 -1.3(4) . . . . ?
C16 N8 C23 N3 81.7(4) . . . . ?
C17 N4 C11 O7 173.8(3) . . . . ?
C17 N4 C11 N2 -6.1(4) . . . . ?
C17 N4 C29 N11 84.0(4) . . . . ?
C17 N7 C18 O10 -175.4(3) . . . . ?
C17 N7 C18 N8 4.8(4) . . . . ?
C17 N7 C31 N10 -90.0(4) . . . . ?
C18 N7 C17 N4 -117.2(3) . . . . ?
C18 N7 C17 C16 -5.9(4) . . . . ?
C18 N7 C31 N10 109.1(4) . . . . ?
C18 N8 C16 N2 109.9(4) . . . . ?
C18 N8 C16 C17 -2.3(4) . . . . ?
C18 N8 C23 N3 -105.3(4) . . . . ?
C19 N3 C13 O8 -172.9(3) . . . . ?
C19 N3 C13 N9 5.3(4) . . . . ?
C19 N3 C23 N8 -88.9(4) . . . . ?
C19 N6 C14 O4 178.0(3) . . . . ?
C19 N6 C14 N14 -1.2(4) . . . . ?
C19 N6 C25 N2 82.5(4) . . . . ?
C20 N5 C8 O3 2.8(5) 3_756 . . . ?
C20 N5 C8 N11 -175.2(3) 3_756 . . . ?
C20 N5 C21 N13 -74.2(4) 3_756 . . . ?
C20 N5 C21 C24 173.9(3) 3_756 . . . ?
C20 N9 C13 O8 -0.2(6) . . . . ?
C20 N9 C13 N3 -178.4(3) . . . . ?
C20 N9 C22 N14 -73.0(4) . . . . ?
C20 N9 C22 C19 175.2(3) . . . . ?
C21 N5 C8 O3 174.6(3) . . . . ?
C21 N5 C8 N11 -3.3(4) . . . . ?
C21 N13 C26 O9 -177.5(3) . . . . ?
C21 N13 C26 N10 1.8(4) . . . . ?
C22 N9 C13 O8 174.8(3) . . . . ?
C22 N9 C13 N3 -3.3(4) . . . . ?
C22 N9 C20 N5 86.4(4) . . . 3_756 ?
C22 N14 C14 O4 -177.2(3) . . . . ?
C22 N14 C14 N6 2.0(4) . . . . ?
C22 N14 C32 N13 -90.3(4) . . . 3_756 ?
C23 N3 C13 O8 -12.1(5) . . . . ?
C23 N3 C13 N9 166.1(3) . . . . ?
C23 N3 C19 N6 83.3(4) . . . . ?
C23 N3 C19 C22 -165.3(3) . . . . ?
C23 N8 C16 N2 -76.4(4) . . . . ?
C23 N8 C16 C17 171.4(3) . . . . ?
C23 N8 C18 O10 5.1(6) . . . . ?
C23 N8 C18 N7 -175.1(3) . . . . ?
C24 N10 C26 O9 177.0(3) . . . . ?
C24 N10 C26 N13 -2.3(4) . . . . ?
C24 N10 C31 N7 84.2(4) . . . . ?
C24 N11 C8 O3 -175.0(3) . . . . ?
C24 N11 C8 N5 3.0(4) . . . . ?
C24 N11 C29 N4 -89.3(4) . . . . ?
C25 N2 C11 O7 -13.7(5) . . . . ?
C25 N2 C11 N4 166.3(3) . . . . ?
C25 N2 C16 N8 82.6(4) . . . . ?
C25 N2 C16 C17 -164.9(3) . . . . ?
C25 N6 C14 O4 6.0(5) . . . . ?
C25 N6 C14 N14 -173.2(3) . . . . ?
C25 N6 C19 N3 -77.0(4) . . . . ?
C25 N6 C19 C22 171.9(3) . . . . ?
C26 N10 C24 N11 113.7(3) . . . . ?
C26 N10 C24 C21 1.8(4) . . . . ?
C26 N10 C31 N7 -103.7(4) . . . . ?
C26 N13 C21 N5 -112.5(4) . . . . ?
C26 N13 C21 C24 -0.6(4) . . . . ?
C27 C7 C12 N1 0.4(5) . . . . ?
C27 C7 C30 N12 -76.0(4) . . . . ?
C28 N12 C30 C7 -177.6(3) . . . . ?
C28 C34A C37 C1A -169.4(12) . . . . ?
C29 N4 C11 O7 0.3(6) . . . . ?
C29 N4 C11 N2 -179.6(3) . . . . ?
C29 N4 C17 N7 -74.9(4) . . . . ?
C29 N4 C17 C16 174.2(3) . . . . ?
C29 N11 C8 O3 -6.6(5) . . . . ?
C29 N11 C8 N5 171.4(3) . . . . ?
C29 N11 C24 N10 78.6(4) . . . . ?
C29 N11 C24 C21 -169.8(3) . . . . ?
C30 N12 C28 C34A -165.6(8) . . . . ?
C30 N12 C28 C1B -151.8(5) . . . 3_756 ?
C30 N12 C28 C38 -179.6(3) . . . . ?
C30 C7 C12 N1 -173.9(3) . . . . ?
C30 C7 C27 C33 172.6(3) . . . . ?
C31 N7 C17 N4 80.1(4) . . . . ?
C31 N7 C17 C16 -168.6(3) . . . . ?
C31 N7 C18 O10 -12.7(6) . . . . ?
C31 N7 C18 N8 167.4(3) . . . . ?
C31 N10 C24 N11 -73.5(4) . . . . ?
C31 N10 C24 C21 174.7(3) . . . . ?
C31 N10 C26 O9 4.0(5) . . . . ?
C31 N10 C26 N13 -175.3(3) . . . . ?
C32 N13 C21 N5 70.4(4) 3_756 . . . ?
C32 N13 C21 C24 -177.7(3) 3_756 . . . ?
C32 N13 C26 O9 -0.3(6) 3_756 . . . ?
C32 N13 C26 N10 179.0(3) 3_756 . . . ?
C32 N14 C14 O4 -7.5(6) . . . . ?
C32 N14 C14 N6 171.6(3) . . . . ?
C32 N14 C22 N9 76.3(4) . . . . ?
C32 N14 C22 C19 -171.6(3) . . . . ?
N12 C28 C34Bb C35 57.6(8) . . . . ?
C34A C37 C1A C1B -67.2(17) . . . . ?
C28 C34Bb C35 C36 -172.8(12) . . . . ?
C28 C34Bb C35 C38 -42.6(14) . . . . ?
C34Bb C28 C38 C35 -142.3(19) . . . . ?
C34Bb C35 C38 C28 123(2) . . . . ?
C1B C28 C34A C37 39(2) 3_756 . . . ?
C36 C35 C38 C28 177.5(13) . . . . ?
C38 C28 C34Bb C35 22.4(10) . . . . ?
