#------------------------------------------------------------------------------
#$Date: 2020-03-04 08:08:53 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126102.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_7126102
loop_
_publ_author_name
'Kałuża, Adrianna M'
'Mukherjee, Soumya'
'Wang, Shi-Qiang'
'O'Hearn, Daniel J'
'Zaworotko, Michael J.'
_publ_section_title
;
 [Cu(4-phenylpyridine)₄(trifluoromethanesulfonate)₂],
 a Werner complex that exhibits high selectivity for o-xylene.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1940
_journal_page_last               1943
_journal_paper_doi               10.1039/c9cc09525j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2, 4(C8 H10)'
_chemical_formula_sum            'C78 H76 Cu F6 N4 O6 S2'
_chemical_formula_weight         1407.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-20 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.3190(10)
_cell_angle_beta                 96.976(2)
_cell_angle_gamma                111.490(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1269(3)
_cell_length_b                   13.1476(2)
_cell_length_c                   29.1917(6)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    155
_cell_measurement_theta_max      66.656
_cell_measurement_theta_min      3.716
_cell_volume                     3527.03(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      155
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Quest Cu'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44664
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.702
_diffrn_reflns_theta_max         66.702
_diffrn_reflns_theta_min         3.677
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1063 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8297. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         12127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0609
_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)+(0.0829P)²+6.6549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10937
_reflns_number_total             12127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09525j2.cif
_cod_data_source_block           SAMM_3_Cu_OTf_OX
_cod_database_code               7126102
_shelx_shelxl_version_number     2018/1
_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   0.785
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(H37B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(H35B)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(C37A)=Sof(H37A)=Sof(C35A)=Sof(H35A)=Sof(C38A)=
 Sof(H38A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34A(H34A), C37A(H37A), C35A(H35A), C38A(H38A),
 C38B(H38B), C37B(H37B), C34B(H34B), C35B(H35B), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C58(H58),
  C59(H59), C60(H60), C65(H65), C66(H66), C67(H67), C68(H68), C73(H73),
 C74(H74), C75(H75), C76(H76)
3.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C78(H78A,
 H78B,H78C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48606(5) 0.72200(4) 0.25258(2) 0.03090(16) Uani 1 1 d . . . . .
S1 S 0.89893(8) 0.85962(6) 0.31813(3) 0.0323(2) Uani 1 1 d . . . . .
S2 S 0.09311(9) 0.60139(7) 0.18316(3) 0.0364(2) Uani 1 1 d . . . . .
F1 F 0.9489(3) 1.06428(18) 0.30711(8) 0.0617(7) Uani 1 1 d . . . . .
F2 F 1.0553(3) 1.0522(2) 0.37285(9) 0.0692(7) Uani 1 1 d . . . . .
F3 F 0.8276(3) 1.0143(2) 0.36099(9) 0.0608(6) Uani 1 1 d . . . . .
F4 F 0.1518(3) 0.4437(2) 0.13665(9) 0.0783(8) Uani 1 1 d . . . . .
F5 F -0.0732(3) 0.4200(2) 0.12357(10) 0.0894(10) Uani 1 1 d . . . . .
F6 F 0.0205(3) 0.39065(19) 0.18742(9) 0.0639(7) Uani 1 1 d . . . . .
O1 O 0.7604(2) 0.82342(18) 0.28706(8) 0.0330(5) Uani 1 1 d . . . . .
O2 O 0.8912(3) 0.8097(2) 0.35932(9) 0.0522(7) Uani 1 1 d . . . . .
O3 O 1.0184(3) 0.8663(2) 0.29540(10) 0.0517(7) Uani 1 1 d . . . . .
O4 O 0.2285(2) 0.62664(18) 0.21422(7) 0.0321(5) Uani 1 1 d . . . . .
O5 O 0.1072(4) 0.6582(3) 0.14401(11) 0.0664(9) Uani 1 1 d . . . . .
O6 O -0.0242(3) 0.5972(3) 0.20662(11) 0.0571(7) Uani 1 1 d . . . . .
N1 N 0.5485(3) 0.6846(2) 0.19154(9) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.4929(3) 0.8679(2) 0.23377(9) 0.0295(6) Uani 1 1 d . . . . .
N3 N 0.4262(3) 0.7619(2) 0.31399(9) 0.0300(6) Uani 1 1 d . . . . .
N4 N 0.4860(3) 0.5778(2) 0.27161(9) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.4655(4) 0.6750(3) 0.15040(11) 0.0310(7) Uani 1 1 d . . . . .
H1 H 0.376609 0.683835 0.150874 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5031(4) 0.6530(3) 0.10754(11) 0.0330(7) Uani 1 1 d . . . . .
H2 H 0.439338 0.645075 0.079387 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6343(3) 0.6424(2) 0.10533(10) 0.0283(6) Uani 1 1 d . . . . .
C4 C 0.7191(4) 0.6513(3) 0.14825(11) 0.0319(7) Uani 1 1 d . . . . .
H4 H 0.809037 0.643759 0.148850 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6728(4) 0.6709(3) 0.18984(11) 0.0333(7) Uani 1 1 d . . . . .
H5 H 0.731694 0.674972 0.218501 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6804(4) 0.6215(3) 0.05998(11) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.6216(5) 0.6464(3) 0.01980(13) 0.0479(9) Uani 1 1 d . . . . .
H7 H 0.549877 0.676738 0.021199 0.057 Uiso 1 1 calc R . . . .
C8 C 0.6657(6) 0.6279(4) -0.02256(14) 0.0648(13) Uani 1 1 d . . . . .
H8 H 0.624234 0.645788 -0.049790 0.078 Uiso 1 1 calc R . . . .
C9 C 0.7683(6) 0.5841(4) -0.02540(16) 0.0661(13) Uani 1 1 d . . . . .
H9 H 0.798877 0.571893 -0.054381 0.079 Uiso 1 1 calc R . . . .
C10 C 0.8268(5) 0.5578(4) 0.01416(18) 0.0670(13) Uani 1 1 d . . . . .
H10 H 0.897385 0.526518 0.012271 0.080 Uiso 1 1 calc R . . . .
C11 C 0.7844(5) 0.5762(4) 0.05662(15) 0.0500(9) Uani 1 1 d . . . . .
H11 H 0.826406 0.557958 0.083652 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3767(4) 0.8936(3) 0.22830(12) 0.0354(7) Uani 1 1 d . . . . .
H12 H 0.288712 0.843258 0.234512 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3794(4) 0.9907(3) 0.21390(12) 0.0345(7) Uani 1 1 d . . . . .
H13 H 0.293723 1.005113 0.210283 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5054(3) 1.0672(3) 0.20473(10) 0.0279(6) Uani 1 1 d . . . . .
C15 C 0.6271(4) 1.0400(3) 0.21115(12) 0.0346(7) Uani 1 1 d . . . . .
H15 H 0.717071 1.089423 0.205850 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6158(4) 0.9409(3) 0.22522(12) 0.0346(7) Uani 1 1 d . . . . .
H16 H 0.699469 0.923919 0.229010 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5098(3) 1.1710(3) 0.18874(11) 0.0312(7) Uani 1 1 d . . . . .
C18 C 0.3863(4) 1.1725(3) 0.16229(13) 0.0390(8) Uani 1 1 d . . . . .
H18 H 0.299764 1.107535 0.154654 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3905(4) 1.2695(3) 0.14718(14) 0.0456(9) Uani 1 1 d . . . . .
H19 H 0.306408 1.270139 0.129036 0.055 Uiso 1 1 calc R . . . .
C20 C 0.5147(4) 1.3648(3) 0.15811(13) 0.0436(9) Uani 1 1 d . . . . .
H20 H 0.516274 1.430637 0.147614 0.052 Uiso 1 1 calc R . . . .
C21 C 0.6369(4) 1.3636(3) 0.18444(14) 0.0456(9) Uani 1 1 d . . . . .
H21 H 0.722827 1.429022 0.192241 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6342(4) 1.2672(3) 0.19950(13) 0.0386(8) Uani 1 1 d . . . . .
H22 H 0.718834 1.267052 0.217470 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2919(4) 0.7542(3) 0.31709(11) 0.0348(7) Uani 1 1 d . . . . .
H23 H 0.219877 0.724492 0.289468 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2531(4) 0.7872(3) 0.35832(11) 0.0329(7) Uani 1 1 d . . . . .
H24 H 0.156939 0.781779 0.358445 0.040 Uiso 1 1 calc R . . . .
C25 C 0.3546(3) 0.8287(2) 0.39984(10) 0.0273(6) Uani 1 1 d . . . . .
C26 C 0.4926(4) 0.8337(3) 0.39667(11) 0.0310(7) Uani 1 1 d . . . . .
H26 H 0.565569 0.859992 0.424020 0.037 Uiso 1 1 calc R . . . .
C27 C 0.5239(4) 0.8008(3) 0.35408(11) 0.0314(7) Uani 1 1 d . . . . .
H27 H 0.619463 0.805874 0.352960 0.038 Uiso 1 1 calc R . . . .
C28 C 0.3149(4) 0.8628(3) 0.44471(11) 0.0329(7) Uani 1 1 d . . . . .
C29 C 0.2048(4) 0.9024(3) 0.44514(14) 0.0469(9) Uani 1 1 d . . . . .
H29 H 0.155925 0.909275 0.416525 0.056 Uiso 1 1 calc R . . . .
C30 C 0.1667(5) 0.9317(4) 0.48733(19) 0.0672(14) Uani 1 1 d . . . . .
H30 H 0.092912 0.960076 0.487550 0.081 Uiso 1 1 calc R . . . .
C31 C 0.2348(6) 0.9202(4) 0.52897(17) 0.0714(15) Uani 1 1 d . . . . .
H31 H 0.205625 0.937872 0.557638 0.086 Uiso 1 1 calc R . . . .
C32 C 0.3444(6) 0.8833(4) 0.52884(14) 0.0687(14) Uani 1 1 d . . . . .
H32 H 0.392720 0.876938 0.557667 0.082 Uiso 1 1 calc R . . . .
C33 C 0.3861(5) 0.8549(3) 0.48703(12) 0.0469(9) Uani 1 1 d . . . . .
H33 H 0.463254 0.830113 0.487405 0.056 Uiso 1 1 calc R . . . .
C34A C 0.3807(4) 0.4790(3) 0.25272(14) 0.0372(10) Uani 0.911(7) 1 d . . P A 1
H34A H 0.305336 0.477059 0.229382 0.045 Uiso 0.911(7) 1 calc R . P A 1
C37A C 0.5930(4) 0.4805(3) 0.31802(15) 0.0358(10) Uani 0.911(7) 1 d . . P A 1
H37A H 0.670135 0.483998 0.341037 0.043 Uiso 0.911(7) 1 calc R . P A 1
C35A C 0.3746(4) 0.3792(3) 0.26502(14) 0.0355(10) Uani 0.911(7) 1 d . . P A 1
H35A H 0.296587 0.311555 0.250559 0.043 Uiso 0.911(7) 1 calc R . P A 1
C38A C 0.5912(4) 0.5759(3) 0.30437(15) 0.0370(10) Uani 0.911(7) 1 d . . P A 1
H38A H 0.667983 0.644380 0.318681 0.044 Uiso 0.911(7) 1 calc R . P A 1
C38B C 0.594(6) 0.566(5) 0.274(2) 0.065(15) Uiso 0.089(7) 1 d . . P A 2
H38B H 0.675105 0.619491 0.265177 0.078 Uiso 0.089(7) 1 calc R . P A 2
C37B C 0.608(5) 0.471(4) 0.2891(18) 0.042(10) Uiso 0.089(7) 1 d . . P A 2
H37B H 0.699789 0.465976 0.293346 0.050 Uiso 0.089(7) 1 calc R . P A 2
C34B C 0.356(6) 0.516(5) 0.276(2) 0.059(14) Uiso 0.089(7) 1 d . . P A 2
H34B H 0.272684 0.532482 0.269961 0.071 Uiso 0.089(7) 1 calc R . P A 2
C35B C 0.361(4) 0.417(4) 0.2926(15) 0.037(10) Uiso 0.089(7) 1 d . . P A 2
H35B H 0.274287 0.369318 0.300638 0.045 Uiso 0.089(7) 1 calc R . P A 2
C36 C 0.4831(3) 0.3793(3) 0.29848(10) 0.0278(6) Uani 1 1 d . . . . .
C39 C 0.4842(4) 0.2753(3) 0.31254(11) 0.0303(7) Uani 1 1 d . . . . .
C40 C 0.3563(4) 0.1861(3) 0.31309(13) 0.0404(8) Uani 1 1 d . . . . .
H40 H 0.266249 0.191853 0.304245 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3593(4) 0.0890(3) 0.32645(14) 0.0454(9) Uani 1 1 d . . . . .
H41 H 0.271580 0.029255 0.326993 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4884(4) 0.0793(3) 0.33880(13) 0.0425(8) Uani 1 1 d . . . . .
H42 H 0.490094 0.012723 0.347695 0.051 Uiso 1 1 calc R . . . .
C43 C 0.6150(4) 0.1657(3) 0.33832(13) 0.0429(8) Uani 1 1 d . . . . .
H43 H 0.704313 0.158658 0.347007 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6142(4) 0.2635(3) 0.32525(12) 0.0376(8) Uani 1 1 d . . . . .
H44 H 0.702836 0.322727 0.324986 0.045 Uiso 1 1 calc R . . . .
C45 C 0.9330(4) 1.0044(3) 0.34101(12) 0.0405(8) Uani 1 1 d . . . . .
C46 C 0.0460(5) 0.4570(3) 0.15628(13) 0.0497(10) Uani 1 1 d . . . . .
C47 C 0.3832(6) 0.5546(5) 0.4298(3) 0.093(2) Uani 1 1 d . . . . .
H47A H 0.315091 0.591608 0.427953 0.139 Uiso 1 1 calc GR . . . .
H47B H 0.339969 0.484532 0.440918 0.139 Uiso 1 1 calc GR . . . .
H47C H 0.405829 0.539086 0.398596 0.139 Uiso 1 1 calc GR . . . .
C48 C 0.5197(4) 0.6290(3) 0.46343(18) 0.0566(11) Uani 1 1 d . . . . .
C49 C 0.6465(4) 0.6741(3) 0.44614(15) 0.0487(9) Uani 1 1 d . . . . .
H49 H 0.644548 0.654379 0.413529 0.058 Uiso 1 1 calc R . . . .
C50 C 0.7731(5) 0.7450(4) 0.47372(16) 0.0549(10) Uani 1 1 d . . . . .
H50 H 0.857347 0.773410 0.460403 0.066 Uiso 1 1 calc R . . . .
C51 C 0.7789(6) 0.7752(4) 0.52053(18) 0.0662(12) Uani 1 1 d . . . . .
H51 H 0.866886 0.825461 0.539930 0.079 Uiso 1 1 calc R . . . .
C52 C 0.6578(7) 0.7330(5) 0.53951(17) 0.0737(15) Uani 1 1 d . . . . .
H52 H 0.662941 0.754277 0.572228 0.088 Uiso 1 1 calc R . . . .
C53 C 0.5249(6) 0.6584(4) 0.5117(2) 0.0691(14) Uani 1 1 d . . . . .
C54 C 0.3915(8) 0.6123(6) 0.5326(3) 0.122(3) Uani 1 1 d . . . . .
H54A H 0.315533 0.632313 0.517101 0.183 Uiso 1 1 calc GR . . . .
H54B H 0.413554 0.643312 0.566254 0.183 Uiso 1 1 calc GR . . . .
H54C H 0.358483 0.531069 0.528011 0.183 Uiso 1 1 calc GR . . . .
C55 C -0.0452(5) 0.5844(4) 0.41587(19) 0.0682(13) Uani 1 1 d . . . . .
H55A H -0.129320 0.545701 0.429527 0.102 Uiso 1 1 calc GR . . . .
H55B H -0.060962 0.643053 0.401196 0.102 Uiso 1 1 calc GR . . . .
H55C H 0.040820 0.617709 0.440651 0.102 Uiso 1 1 calc GR . . . .
C56 C -0.0244(4) 0.5047(3) 0.38022(15) 0.0483(9) Uani 1 1 d . . . . .
C57 C -0.0239(5) 0.5197(4) 0.33448(17) 0.0604(11) Uani 1 1 d . . . . .
H57 H -0.038635 0.582633 0.326007 0.072 Uiso 1 1 calc R . . . .
C58 C -0.0032(6) 0.4479(6) 0.30069(19) 0.090(2) Uani 1 1 d . . . . .
H58 H -0.003177 0.461139 0.269448 0.108 Uiso 1 1 calc R . . . .
C59 C 0.0183(7) 0.3530(5) 0.3129(2) 0.0876(18) Uani 1 1 d . . . . .
H59 H 0.032473 0.301315 0.290201 0.105 Uiso 1 1 calc R . . . .
C60 C 0.0178(5) 0.3388(4) 0.3580(2) 0.0753(15) Uani 1 1 d . . . . .
H60 H 0.033979 0.276326 0.366448 0.090 Uiso 1 1 calc R . . . .
C61 C -0.0046(4) 0.4093(3) 0.39233(16) 0.0497(9) Uani 1 1 d . . . . .
C62 C -0.0080(6) 0.3877(5) 0.44078(19) 0.0737(14) Uani 1 1 d . . . . .
H62A H 0.060022 0.453728 0.463058 0.111 Uiso 1 1 calc GR . . . .
H62B H 0.019424 0.324406 0.443979 0.111 Uiso 1 1 calc GR . . . .
H62C H -0.105635 0.370586 0.447388 0.111 Uiso 1 1 calc GR . . . .
C63 C 0.6025(8) 0.8944(6) -0.0210(2) 0.0938(19) Uani 1 1 d . . . . .
H63A H 0.642130 0.975659 -0.012055 0.141 Uiso 1 1 calc GR . . . .
H63B H 0.577166 0.873129 -0.055343 0.141 Uiso 1 1 calc GR . . . .
H63C H 0.674624 0.866052 -0.009371 0.141 Uiso 1 1 calc GR . . . .
C64 C 0.4734(6) 0.8472(5) -0.00069(18) 0.0712(14) Uani 1 1 d . . . . .
C65 C 0.3420(7) 0.7739(5) -0.0301(2) 0.0805(17) Uani 1 1 d . . . . .
H65 H 0.337034 0.754958 -0.062942 0.097 Uiso 1 1 calc R . . . .
C66 C 0.2210(8) 0.7305(6) -0.0100(3) 0.098(2) Uani 1 1 d . . . . .
H66 H 0.132584 0.682294 -0.029762 0.118 Uiso 1 1 calc R . . . .
C67 C 0.2241(7) 0.7544(5) 0.0371(3) 0.0882(18) Uani 1 1 d . . . . .
H67 H 0.140258 0.721789 0.050131 0.106 Uiso 1 1 calc R . . . .
C68 C 0.3525(6) 0.8274(5) 0.0653(2) 0.0771(15) Uani 1 1 d . . . . .
H68 H 0.355196 0.846396 0.098053 0.093 Uiso 1 1 calc R . . . .
C69 C 0.4796(6) 0.8745(4) 0.04700(16) 0.0662(13) Uani 1 1 d . . . . .
C70 C 0.6155(6) 0.9495(6) 0.0807(2) 0.0891(18) Uani 1 1 d . . . . .
H70A H 0.687583 0.916128 0.080322 0.134 Uiso 1 1 calc GR . . . .
H70B H 0.594211 0.959029 0.112412 0.134 Uiso 1 1 calc GR . . . .
H70C H 0.653239 1.022100 0.071162 0.134 Uiso 1 1 calc GR . . . .
C71 C 1.0021(6) 0.9134(5) 0.05500(19) 0.0777(15) Uani 1 1 d . . . . .
H71A H 0.920443 0.914547 0.033602 0.117 Uiso 1 1 calc GR . . . .
H71B H 0.993781 0.836406 0.053782 0.117 Uiso 1 1 calc GR . . . .
H71C H 1.092542 0.956816 0.045502 0.117 Uiso 1 1 calc GR . . . .
C72 C 1.0014(4) 0.9634(3) 0.10454(15) 0.0486(9) Uani 1 1 d . . . . .
C73 C 0.9985(5) 0.9035(5) 0.1394(2) 0.0705(14) Uani 1 1 d . . . . .
H73 H 0.996726 0.830419 0.132376 0.085 Uiso 1 1 calc R . . . .
C74 C 0.9982(5) 0.9469(6) 0.1844(2) 0.0837(19) Uani 1 1 d . . . . .
H74 H 0.997579 0.904346 0.208348 0.100 Uiso 1 1 calc R . . . .
C75 C 0.9987(5) 1.0521(7) 0.19520(17) 0.0827(19) Uani 1 1 d . . . . .
H75 H 0.997948 1.082055 0.226501 0.099 Uiso 1 1 calc R . . . .
C76 C 1.0004(5) 1.1149(4) 0.15944(17) 0.0642(12) Uani 1 1 d . . . . .
H76 H 1.000020 1.187315 0.166369 0.077 Uiso 1 1 calc R . . . .
C77 C 1.0027(4) 1.0697(3) 0.11376(14) 0.0458(9) Uani 1 1 d . . . . .
C78 C 1.0066(6) 1.1380(4) 0.07569(18) 0.0734(14) Uani 1 1 d . . . . .
H78A H 1.092573 1.147426 0.061731 0.110 Uiso 1 1 calc GR . . . .
H78B H 1.009686 1.211185 0.089265 0.110 Uiso 1 1 calc GR . . . .
H78C H 0.919943 1.099809 0.051389 0.110 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O4 Cu1 O1 176.05(7) . . ?
N1 Cu1 O1 85.78(9) . . ?
N1 Cu1 O4 90.57(9) . . ?
N1 Cu1 N2 88.54(10) . . ?
N1 Cu1 N3 179.09(11) . . ?
N1 Cu1 N4 90.79(10) . . ?
N2 Cu1 O1 87.45(9) . . ?
N2 Cu1 O4 90.97(9) . . ?
N2 Cu1 N4 178.22(11) . . ?
N3 Cu1 O1 93.48(9) . . ?
N3 Cu1 O4 90.15(9) . . ?
N3 Cu1 N2 90.89(10) . . ?
N3 Cu1 N4 89.76(10) . . ?
N4 Cu1 O1 90.85(9) . . ?
N4 Cu1 O4 90.69(9) . . ?
O1 S1 C45 101.89(15) . . ?
O2 S1 O1 113.27(15) . . ?
O2 S1 C45 103.56(17) . . ?
O3 S1 O1 115.44(15) . . ?
O3 S1 O2 116.21(18) . . ?
O3 S1 C45 103.99(17) . . ?
O4 S2 C46 102.00(16) . . ?
O5 S2 O4 114.04(16) . . ?
O5 S2 C46 103.60(19) . . ?
O6 S2 O4 114.53(16) . . ?
O6 S2 O5 116.5(2) . . ?
O6 S2 C46 103.69(19) . . ?
S1 O1 Cu1 161.44(14) . . ?
S2 O4 Cu1 160.63(14) . . ?
C1 N1 Cu1 119.9(2) . . ?
C5 N1 Cu1 122.9(2) . . ?
C5 N1 C1 117.2(3) . . ?
C12 N2 Cu1 122.3(2) . . ?
C12 N2 C16 117.4(3) . . ?
C16 N2 Cu1 120.3(2) . . ?
C23 N3 Cu1 123.3(2) . . ?
C23 N3 C27 116.7(3) . . ?
C27 N3 Cu1 120.0(2) . . ?
C34A N4 Cu1 122.0(2) . . ?
C34A N4 C38A 115.6(3) . . ?
C38A N4 Cu1 122.4(2) . . ?
C38B N4 Cu1 116(3) . . ?
C38B N4 C34B 134(4) . . ?
C34B N4 Cu1 109(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.2(3) . . ?
C2 C3 C6 121.9(3) . . ?
C4 C3 C6 121.9(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 120.9(3) . . ?
C7 C6 C11 118.1(3) . . ?
C11 C6 C3 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
N2 C12 H12 118.7 . . ?
N2 C12 C13 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.0(3) . . ?
C13 C14 C17 121.6(3) . . ?
C15 C14 C17 122.4(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 123.3(3) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C14 119.6(3) . . ?
C22 C17 C14 121.5(3) . . ?
C22 C17 C18 118.9(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N3 C23 H23 118.3 . . ?
N3 C23 C24 123.3(3) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C28 121.1(3) . . ?
C26 C25 C24 116.3(3) . . ?
C26 C25 C28 122.5(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
N3 C27 C26 123.3(3) . . ?
N3 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C29 C28 C25 120.6(3) . . ?
C33 C28 C25 120.4(3) . . ?
C33 C28 C29 119.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N4 C34A H34A 117.9 . . ?
N4 C34A C35A 124.1(3) . . ?
C35A C34A H34A 117.9 . . ?
C38A C37A H37A 119.9 . . ?
C38A C37A C36 120.2(3) . . ?
C36 C37A H37A 119.9 . . ?
C34A C35A H35A 120.4 . . ?
C36 C35A C34A 119.2(3) . . ?
C36 C35A H35A 120.4 . . ?
N4 C38A C37A 123.5(3) . . ?
N4 C38A H38A 118.2 . . ?
C37A C38A H38A 118.2 . . ?
N4 C38B H38B 119.6 . . ?
N4 C38B C37B 121(5) . . ?
C37B C38B H38B 119.6 . . ?
C38B C37B H37B 119.0 . . ?
C38B C37B C36 122(4) . . ?
C36 C37B H37B 119.0 . . ?
N4 C34B H34B 125.9 . . ?
N4 C34B C35B 108(4) . . ?
C35B C34B H34B 125.9 . . ?
C34B C35B H35B 115.5 . . ?
C34B C35B C36 129(4) . . ?
C36 C35B H35B 115.5 . . ?
C37A C36 C39 120.8(3) . . ?
C35A C36 C37A 117.3(3) . . ?
C35A C36 C39 121.8(3) . . ?
C37B C36 C35B 105(2) . . ?
C37B C36 C39 126.1(17) . . ?
C39 C36 C35B 128.5(16) . . ?
C40 C39 C36 121.5(3) . . ?
C44 C39 C36 120.4(3) . . ?
C44 C39 C40 118.1(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
F1 C45 S1 111.4(2) . . ?
F1 C45 F2 106.4(3) . . ?
F2 C45 S1 111.2(3) . . ?
F3 C45 S1 112.2(3) . . ?
F3 C45 F1 107.5(3) . . ?
F3 C45 F2 107.8(3) . . ?
F4 C46 S2 111.8(3) . . ?
F4 C46 F5 108.5(3) . . ?
F5 C46 S2 111.1(3) . . ?
F6 C46 S2 111.8(3) . . ?
F6 C46 F4 106.5(4) . . ?
F6 C46 F5 106.8(4) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 119.1(5) . . ?
C49 C48 C53 117.7(4) . . ?
C53 C48 C47 123.1(5) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.0(4) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(5) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.6(5) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 118.1(4) . . ?
C48 C53 C54 120.3(6) . . ?
C52 C53 C54 121.6(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 121.4(4) . . ?
C57 C56 C61 118.1(4) . . ?
C61 C56 C55 120.5(4) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.8(5) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.1(5) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 121.1 . . ?
C60 C59 C58 117.8(5) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 H60 118.0 . . ?
C59 C60 C61 124.0(6) . . ?
C61 C60 H60 118.0 . . ?
C56 C61 C62 120.3(4) . . ?
C60 C61 C56 118.2(4) . . ?
C60 C61 C62 121.5(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C65 C64 C63 119.8(6) . . ?
C69 C64 C63 120.0(6) . . ?
C69 C64 C65 120.3(6) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.7(6) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.5(7) . . ?
C67 C66 H66 118.7 . . ?
C66 C67 H67 120.9 . . ?
C66 C67 C68 118.2(7) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.0(6) . . ?
C69 C68 H68 119.0 . . ?
C64 C69 C68 118.3(5) . . ?
C64 C69 C70 123.5(5) . . ?
C68 C69 C70 118.2(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 C77 120.7(4) . . ?
C77 C72 C71 119.4(4) . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.0(5) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.4(5) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.4(5) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 120.3 . . ?
C77 C76 C75 119.5(5) . . ?
C77 C76 H76 120.3 . . ?
C72 C77 C76 119.0(4) . . ?
C72 C77 C78 121.7(4) . . ?
C76 C77 C78 119.2(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 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
Cu1 O1 2.602(2) . ?
Cu1 O4 2.483(2) . ?
Cu1 N1 2.023(3) . ?
Cu1 N2 2.041(3) . ?
Cu1 N3 2.028(3) . ?
Cu1 N4 2.042(3) . ?
S1 O1 1.452(2) . ?
S1 O2 1.438(3) . ?
S1 O3 1.430(3) . ?
S1 C45 1.824(4) . ?
S2 O4 1.449(2) . ?
S2 O5 1.437(3) . ?
S2 O6 1.429(3) . ?
S2 C46 1.820(4) . ?
F1 C45 1.330(4) . ?
F2 C45 1.339(4) . ?
F3 C45 1.316(4) . ?
F4 C46 1.330(5) . ?
F5 C46 1.333(5) . ?
F6 C46 1.322(5) . ?
N1 C1 1.343(4) . ?
N1 C5 1.341(4) . ?
N2 C12 1.335(4) . ?
N2 C16 1.339(4) . ?
N3 C23 1.342(4) . ?
N3 C27 1.344(4) . ?
N4 C34A 1.338(5) . ?
N4 C38A 1.352(5) . ?
N4 C38B 1.16(6) . ?
N4 C34B 1.30(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.396(4) . ?
C3 C6 1.483(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 C11 1.394(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 C15 1.402(4) . ?
C14 C17 1.486(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 C22 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 C26 1.389(5) . ?
C25 C28 1.480(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C33 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.385(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.369(5) . ?
C37A C36 1.379(5) . ?
C35A H35A 0.9500 . ?
C35A C36 1.378(5) . ?
C38A H38A 0.9500 . ?
C38B H38B 0.9500 . ?
C38B C37B 1.42(7) . ?
C37B H37B 0.9500 . ?
C37B C36 1.47(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.46(7) . ?
C35B H35B 0.9500 . ?
C35B C36 1.49(4) . ?
C36 C39 1.481(4) . ?
C39 C40 1.396(5) . ?
C39 C44 1.393(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.506(7) . ?
C48 C49 1.390(6) . ?
C48 C53 1.402(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.357(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(8) . ?
C53 C54 1.503(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.471(6) . ?
C56 C57 1.374(6) . ?
C56 C61 1.421(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.366(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.423(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.353(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(7) . ?
C61 C62 1.480(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.461(8) . ?
C64 C65 1.417(8) . ?
C64 C69 1.380(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.413(8) . ?
C69 C70 1.504(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.512(6) . ?
C72 C73 1.361(6) . ?
C72 C77 1.385(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.363(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.409(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(6) . ?
C77 C78 1.510(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
