#------------------------------------------------------------------------------
#$Date: 2023-09-27 05:10:08 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569999
loop_
_publ_author_name
'Mitchell, Travis B.'
'Zhang, Xiaotong'
'Jerozal, Ronald T.'
'Chen, Yu Sheng'
'Wang, SuYin'
'Benedict, Jason B.'
_publ_section_title
;
 Development of a scalar-based geometric parameterization approach for the
 crystal structure landscape of dithienylethene-based crystalline solids.
;
_journal_coeditor_code           YC5044
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523008060
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         '2(Br), C68 H52 Cu N4 S4, 2(C3 H7 N O)'
_chemical_formula_sum            'C74 H66 Br2 Cu N6 O2 S4'
_chemical_formula_weight         1422.92
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                105.0120(10)
_cell_angle_beta                 98.4520(10)
_cell_angle_gamma                99.1780(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5108(3)
_cell_length_b                   11.4444(3)
_cell_length_c                   16.0164(4)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    90.00
_cell_measurement_theta_max      32.64
_cell_measurement_theta_min      2.21
_cell_volume                     1629.52(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.203
_diffrn_reflns_theta_min         1.343
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0610 before and 0.0371 after correction.
The Ratio of minimum to maximum transmission is 0.9672.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             731
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         12487
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²+1.0289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10164
_reflns_number_total             12487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yc5044.cif
_cod_data_source_block           dte-12
_cod_database_code               1569999
_shelx_shelxl_version_number     2019/2
_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   0.543
_shelx_estimated_absorpt_t_min   0.421
_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. Restrained distances
 C35-O1
 1.22 with sigma of 0.02
 C35-N3
 1.36 with sigma of 0.02
 N3-C36
 1.45 with sigma of 0.02
 N3-C37
 1.46 with sigma of 0.02
 C35A-O1A
 1.22 with sigma of 0.02
 C35A-N3A
 1.36 with sigma of 0.02
 N3A-C37A
 1.45 with sigma of 0.02
 N3A-C36A
 1.46 with sigma of 0.02
 C35-C36
 2.46 with sigma of 0.04
 C35A-C37A
 2.46 with sigma of 0.04
 C35-C37
 2.45 with sigma of 0.04
 C35A-C36A
 2.45 with sigma of 0.04
 N3-C36 \\sim N3-C37
 with sigma of 0.02
 N3A-C37A \\sim N3A-C36A
 with sigma of 0.02
3. Restrained planarity
 O1, N3, C35, C36, C37
 with sigma of 0.1
 O1A, N3A, C35A, C36A, C37A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim N3 \\sim C35 \\sim C36 \\sim C37: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O1A \\sim N3A \\sim C35A \\sim C36A \\sim C37A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O1, N3, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, N3A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O1A(0.5) N3A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) H36d(0.5)
 H36f(0.5) H36e(0.5) C37A(0.5) H37d(0.5) H37e(0.5) H37f(0.5) O1(0.5) N3(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36a(0.5) H36b(0.5) H36c(0.5) C37(0.5) H37a(0.5)
 H37b(0.5) H37c(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C31(H31),
  C32(H32), C33(H33), C34(H34), C35A(H35A), C35(H35)
7.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C29(H29a,H29b,H29c), C36A(H36d,H36f,H36e), C37A(H37d,
 H37e,H37f), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c)
;
_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
Br1 Br 1.26812(2) 1.09682(2) 0.93183(2) 0.02182(5) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 1.000000 1.000000 0.03601(11) Uani 1 2 d S . P . .
S1 S 0.96817(4) 0.46780(4) 0.62045(3) 0.01741(8) Uani 1 1 d . . . . .
S2 S 0.43320(5) 0.25264(4) 0.77153(3) 0.01920(9) Uani 1 1 d . . . . .
N1 N 0.94929(18) 0.84729(14) 0.89428(10) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.87185(19) 0.08508(14) 0.92772(11) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.57174(18) 0.28120(15) 0.48854(11) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.57197(18) 0.26634(16) 0.39349(11) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.61145(18) 0.37089(17) 0.36559(11) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.629937 0.450804 0.406616 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6240(2) 0.3593(2) 0.27840(13) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.649004 0.431005 0.259833 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5998(2) 0.2425(3) 0.21874(14) 0.0371(6) Uani 1 1 d . . . . .
H5 H 0.608234 0.234206 0.159212 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5635(2) 0.1381(2) 0.24572(14) 0.0347(5) Uani 1 1 d . . . . .
H6 H 0.549317 0.058347 0.205010 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5477(2) 0.14946(19) 0.33232(13) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.520267 0.077413 0.350024 0.030 Uiso 1 1 calc R U . . .
C8 C 0.70294(17) 0.36501(15) 0.54958(11) 0.0138(3) Uani 1 1 d . . . . .
C9 C 0.70041(17) 0.46077(15) 0.62616(11) 0.0145(3) Uani 1 1 d . . . . .
H9 H 0.613163 0.477974 0.644077 0.017 Uiso 1 1 calc R U . . .
C10 C 0.83605(18) 0.52595(15) 0.67171(11) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.84313(18) 0.35911(15) 0.53724(11) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.8940(2) 0.27403(17) 0.46572(12) 0.0201(3) Uani 1 1 d . . . . .
H12A H 0.996213 0.272953 0.485559 0.030 Uiso 1 1 calc R U . . .
H12B H 0.884138 0.302917 0.413062 0.030 Uiso 1 1 calc R U . . .
H12C H 0.835199 0.190389 0.451598 0.030 Uiso 1 1 calc R U . . .
C13 C 0.87406(18) 0.63311(15) 0.74959(11) 0.0154(3) Uani 1 1 d . . . . .
C14 C 0.7685(2) 0.68727(17) 0.78751(12) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.668407 0.652009 0.764363 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8097(2) 0.79243(18) 0.85887(12) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.735991 0.827453 0.883985 0.026 Uiso 1 1 calc R U . . .
C16 C 1.0501(2) 0.79594(19) 0.85792(16) 0.0319(5) Uani 1 1 d . . . . .
H16 H 1.149286 0.834281 0.881561 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0183(2) 0.69009(18) 0.78780(15) 0.0284(4) Uani 1 1 d . . . . .
H17 H 1.094681 0.655950 0.765489 0.034 Uiso 1 1 calc R U . . .
C18 C 0.46344(18) 0.22396(15) 0.52011(11) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.32182(18) 0.15034(15) 0.46354(11) 0.0153(3) Uani 1 1 d . . . . .
C20 C 0.2579(2) 0.04041(16) 0.47798(12) 0.0195(3) Uani 1 1 d . . . . .
H20 H 0.307148 0.011491 0.522131 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1234(2) -0.02710(17) 0.42876(13) 0.0221(3) Uani 1 1 d . . . . .
H21 H 0.081628 -0.101708 0.439353 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0498(2) 0.01399(18) 0.36408(12) 0.0217(3) Uani 1 1 d . . . . .
H22 H -0.042448 -0.031914 0.330581 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1121(2) 0.12233(18) 0.34892(12) 0.0205(3) Uani 1 1 d . . . . .
H23 H 0.062757 0.150382 0.304290 0.025 Uiso 1 1 calc R U . . .
C24 C 0.24641(19) 0.19057(16) 0.39849(11) 0.0178(3) Uani 1 1 d . . . . .
H24 H 0.287272 0.265467 0.387929 0.021 Uiso 1 1 calc R U . . .
C25 C 0.48125(18) 0.22983(15) 0.61492(11) 0.0146(3) Uani 1 1 d . . . . .
C26 C 0.60321(18) 0.20203(16) 0.66357(11) 0.0160(3) Uani 1 1 d . . . . .
H26 H 0.683733 0.180372 0.638929 0.019 Uiso 1 1 calc R U . . .
C27 C 0.59324(18) 0.20952(16) 0.74941(11) 0.0167(3) Uani 1 1 d . . . . .
C28 C 0.37956(18) 0.25947(16) 0.66595(11) 0.0164(3) Uani 1 1 d . . . . .
C29 C 0.23763(19) 0.29405(19) 0.64078(13) 0.0223(3) Uani 1 1 d . . . . .
H29A H 0.207764 0.338707 0.694006 0.033 Uiso 1 1 calc R U . . .
H29B H 0.163797 0.219033 0.609906 0.033 Uiso 1 1 calc R U . . .
H29C H 0.248280 0.347084 0.601929 0.033 Uiso 1 1 calc R U . . .
C30 C 0.69144(19) 0.17605(16) 0.81459(11) 0.0176(3) Uani 1 1 d . . . . .
C31 C 0.8321(2) 0.1653(2) 0.80416(14) 0.0304(5) Uani 1 1 d . . . . .
H31 H 0.870102 0.189393 0.758103 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9164(3) 0.1194(2) 0.86112(14) 0.0346(5) Uani 1 1 d . . . . .
H32 H 1.011512 0.112090 0.852108 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7384(2) 0.10256(19) 0.94116(14) 0.0269(4) Uani 1 1 d . . . . .
H33 H 0.705351 0.082289 0.989833 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6476(2) 0.14846(19) 0.88755(13) 0.0239(4) Uani 1 1 d . . . . .
H34 H 0.555949 0.161009 0.900589 0.029 Uiso 1 1 calc R U . . .
O1A O 1.1906(10) 0.4693(8) 0.8340(6) 0.0450(15) Uani 0.5 1 d D U P A -2
N3A N 1.1093(6) 0.4637(4) 0.9561(3) 0.0399(10) Uani 0.5 1 d D U P A -2
C35A C 1.1751(7) 0.4216(6) 0.8899(4) 0.0396(13) Uani 0.5 1 d D U P A -2
H35A H 1.211734 0.348514 0.887643 0.048 Uiso 0.5 1 calc R U P A -2
C36A C 1.0406(12) 0.5683(8) 0.9609(5) 0.079(3) Uani 0.5 1 d D U P A -2
H36D H 0.934895 0.539349 0.944914 0.118 Uiso 0.5 1 calc R U P A -2
H36F H 1.073117 0.612330 0.920020 0.118 Uiso 0.5 1 calc R U P A -2
H36E H 1.067181 0.624168 1.021157 0.118 Uiso 0.5 1 calc R U P A -2
C37A C 1.0996(18) 0.4102(11) 1.0261(7) 0.152(7) Uani 0.5 1 d D U P A -2
H37D H 1.184061 0.373098 1.036479 0.229 Uiso 0.5 1 calc R U P A -2
H37E H 1.010539 0.346281 1.010589 0.229 Uiso 0.5 1 calc R U P A -2
H37F H 1.097318 0.474361 1.079756 0.229 Uiso 0.5 1 calc R U P A -2
O1 O 0.1890(18) 0.4560(15) 0.8406(9) 0.103(4) Uani 0.5 1 d D U P B -1
N3 N 0.3716(7) 0.4854(4) 0.9633(3) 0.0571(14) Uani 0.5 1 d D U P B -1
C35 C 0.2469(9) 0.4302(7) 0.9054(4) 0.0509(16) Uani 0.5 1 d D U P B -1
H35 H 0.194721 0.359486 0.916298 0.061 Uiso 0.5 1 calc R U P B -1
C36 C 0.4320(12) 0.4304(7) 1.0283(5) 0.076(3) Uani 0.5 1 d D U P B -1
H36A H 0.526858 0.413802 1.017957 0.114 Uiso 0.5 1 calc R U P B -1
H36B H 0.366367 0.352667 1.023654 0.114 Uiso 0.5 1 calc R U P B -1
H36C H 0.443572 0.487331 1.087452 0.114 Uiso 0.5 1 calc R U P B -1
C37 C 0.4598(16) 0.5940(9) 0.9524(7) 0.120(5) Uani 0.5 1 d D U P B -1
H37A H 0.396539 0.645761 0.933278 0.180 Uiso 0.5 1 calc R U P B -1
H37B H 0.518003 0.568429 0.907879 0.180 Uiso 0.5 1 calc R U P B -1
H37C H 0.524361 0.641116 1.008667 0.180 Uiso 0.5 1 calc R U P B -1
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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N1 180.00(7) . 2_777 ?
N1 Cu1 N2 88.65(6) . 1_565 ?
N1 Cu1 N2 91.35(6) 2_777 1_565 ?
N1 Cu1 N2 88.65(6) 2_777 2_767 ?
N1 Cu1 N2 91.35(6) . 2_767 ?
N2 Cu1 N2 180.0 2_767 1_565 ?
C11 S1 C10 93.08(8) . . ?
C28 S2 C27 92.55(8) . . ?
C15 N1 Cu1 120.34(13) . . ?
C16 N1 Cu1 122.47(13) . . ?
C16 N1 C15 117.18(16) . . ?
C32 N2 Cu1 119.94(14) . 1_545 ?
C32 N2 C33 116.41(16) . . ?
C33 N2 Cu1 123.55(14) . 1_545 ?
C8 C1 C2 114.47(14) . . ?
C18 C1 C2 124.74(15) . . ?
C18 C1 C8 120.79(15) . . ?
C3 C2 C1 119.47(15) . . ?
C3 C2 C7 118.63(17) . . ?
C7 C2 C1 121.59(16) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.83(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.22(19) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C1 124.64(15) . . ?
C11 C8 C1 123.16(15) . . ?
C11 C8 C9 112.20(14) . . ?
C8 C9 H9 123.2 . . ?
C10 C9 C8 113.65(15) . . ?
C10 C9 H9 123.2 . . ?
C9 C10 S1 110.18(12) . . ?
C9 C10 C13 128.55(16) . . ?
C13 C10 S1 121.21(12) . . ?
C8 C11 S1 110.87(12) . . ?
C8 C11 C12 129.58(15) . . ?
C12 C11 S1 119.54(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 121.90(15) . . ?
C17 C13 C10 121.58(16) . . ?
C17 C13 C14 116.46(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.91(17) . . ?
C15 C14 H14 120.0 . . ?
N1 C15 C14 122.95(18) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N1 C16 H16 118.3 . . ?
N1 C16 C17 123.48(18) . . ?
C17 C16 H16 118.3 . . ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.00(19) . . ?
C16 C17 H17 120.0 . . ?
C1 C18 C19 123.48(15) . . ?
C1 C18 C25 121.07(14) . . ?
C25 C18 C19 115.45(14) . . ?
C20 C19 C18 119.82(15) . . ?
C24 C19 C18 122.00(15) . . ?
C24 C19 C20 118.12(15) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.96(16) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.25(17) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.37(16) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.51(16) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.78(16) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C18 124.10(15) . . ?
C28 C25 C18 124.02(15) . . ?
C28 C25 C26 111.86(15) . . ?
C25 C26 H26 123.2 . . ?
C27 C26 C25 113.65(15) . . ?
C27 C26 H26 123.2 . . ?
C26 C27 S2 110.47(12) . . ?
C26 C27 C30 127.87(16) . . ?
C30 C27 S2 121.42(13) . . ?
C25 C28 S2 111.47(12) . . ?
C25 C28 C29 129.01(15) . . ?
C29 C28 S2 119.53(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 121.20(17) . . ?
C34 C30 C27 122.00(16) . . ?
C34 C30 C31 116.75(17) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
N2 C32 C31 123.8(2) . . ?
N2 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N2 C33 H33 118.3 . . ?
N2 C33 C34 123.3(2) . . ?
C34 C33 H33 118.3 . . ?
C30 C34 H34 120.2 . . ?
C33 C34 C30 119.64(19) . . ?
C33 C34 H34 120.2 . . ?
C35A N3A C36A 121.6(5) . . ?
C35A N3A C37A 123.6(6) . . ?
C37A N3A C36A 114.8(5) . . ?
O1A C35A N3A 124.1(7) . . ?
O1A C35A H35A 118.0 . . ?
N3A C35A H35A 118.0 . . ?
N3A C36A H36D 109.5 . . ?
N3A C36A H36F 109.5 . . ?
N3A C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36F C36A H36E 109.5 . . ?
N3A C37A H37D 109.5 . . ?
N3A C37A H37E 109.5 . . ?
N3A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 N3 C36 122.1(6) . . ?
C35 N3 C37 119.1(7) . . ?
C36 N3 C37 118.2(7) . . ?
O1 C35 N3 130.7(11) . . ?
O1 C35 H35 114.7 . . ?
N3 C35 H35 114.7 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N1 2.0278(15) . ?
Cu1 N1 2.0278(15) 2_777 ?
Cu1 N2 2.0789(15) 1_565 ?
Cu1 N2 2.0789(15) 2_767 ?
S1 C10 1.7271(17) . ?
S1 C11 1.7150(17) . ?
S2 C27 1.7301(18) . ?
S2 C28 1.7186(17) . ?
N1 C15 1.344(2) . ?
N1 C16 1.331(3) . ?
N2 C32 1.330(3) . ?
N2 C33 1.355(3) . ?
C1 C2 1.488(2) . ?
C1 C8 1.485(2) . ?
C1 C18 1.362(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(2) . ?
C8 C11 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(2) . ?
C10 C13 1.457(2) . ?
C11 C12 1.493(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.394(3) . ?
C13 C17 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.493(2) . ?
C18 C25 1.486(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.395(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.426(2) . ?
C25 C28 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(2) . ?
C27 C30 1.464(2) . ?
C28 C29 1.495(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.393(3) . ?
C30 C34 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9500 . ?
O1A C35A 1.178(9) . ?
N3A C35A 1.332(7) . ?
N3A C36A 1.443(7) . ?
N3A C37A 1.417(7) . ?
C35A H35A 0.9500 . ?
C36A H36D 0.9800 . ?
C36A H36F 0.9800 . ?
C36A H36E 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
O1 C35 1.230(13) . ?
N3 C35 1.342(9) . ?
N3 C36 1.446(8) . ?
N3 C37 1.449(8) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
Cu1 N1 C15 C14 -179.18(15) . . . . ?
Cu1 N1 C16 C17 177.96(19) . . . . ?
Cu1 N2 C32 C31 173.36(19) 1_545 . . . ?
Cu1 N2 C33 C34 -173.62(15) 1_545 . . . ?
S1 C10 C13 C14 174.71(14) . . . . ?
S1 C10 C13 C17 -2.5(2) . . . . ?
S2 C27 C30 C31 -167.11(17) . . . . ?
S2 C27 C30 C34 15.6(3) . . . . ?
N1 C16 C17 C13 1.9(4) . . . . ?
N2 C33 C34 C30 1.6(3) . . . . ?
C1 C2 C3 C4 174.81(17) . . . . ?
C1 C2 C7 C6 -173.22(18) . . . . ?
C1 C8 C9 C10 -179.77(15) . . . . ?
C1 C8 C11 S1 -179.32(12) . . . . ?
C1 C8 C11 C12 -0.2(3) . . . . ?
C1 C18 C19 C20 140.24(18) . . . . ?
C1 C18 C19 C24 -42.8(3) . . . . ?
C1 C18 C25 C26 -50.3(2) . . . . ?
C1 C18 C25 C28 131.62(18) . . . . ?
C2 C1 C8 C9 132.70(17) . . . . ?
C2 C1 C8 C11 -46.5(2) . . . . ?
C2 C1 C18 C19 -7.7(3) . . . . ?
C2 C1 C18 C25 171.21(16) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C5 C6 C7 C2 -1.6(3) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C8 C1 C2 C3 -46.0(2) . . . . ?
C8 C1 C2 C7 127.50(17) . . . . ?
C8 C1 C18 C19 172.79(15) . . . . ?
C8 C1 C18 C25 -8.2(2) . . . . ?
C8 C9 C10 S1 -0.63(18) . . . . ?
C8 C9 C10 C13 176.47(16) . . . . ?
C9 C8 C11 S1 1.40(18) . . . . ?
C9 C8 C11 C12 -179.51(17) . . . . ?
C9 C10 C13 C14 -2.1(3) . . . . ?
C9 C10 C13 C17 -179.27(19) . . . . ?
C10 S1 C11 C8 -1.50(13) . . . . ?
C10 S1 C11 C12 179.30(14) . . . . ?
C10 C13 C14 C15 -176.92(17) . . . . ?
C10 C13 C17 C16 175.8(2) . . . . ?
C11 S1 C10 C9 1.22(13) . . . . ?
C11 S1 C10 C13 -176.13(14) . . . . ?
C11 C8 C9 C10 -0.5(2) . . . . ?
C13 C14 C15 N1 0.5(3) . . . . ?
C14 C13 C17 C16 -1.5(3) . . . . ?
C15 N1 C16 C17 -1.0(3) . . . . ?
C16 N1 C15 C14 -0.2(3) . . . . ?
C17 C13 C14 C15 0.4(3) . . . . ?
C18 C1 C2 C3 134.49(18) . . . . ?
C18 C1 C2 C7 -52.0(3) . . . . ?
C18 C1 C8 C9 -47.8(2) . . . . ?
C18 C1 C8 C11 133.02(18) . . . . ?
C18 C19 C20 C21 177.32(18) . . . . ?
C18 C19 C24 C23 -177.63(17) . . . . ?
C18 C25 C26 C27 -177.76(15) . . . . ?
C18 C25 C28 S2 178.07(13) . . . . ?
C18 C25 C28 C29 -1.7(3) . . . . ?
C19 C18 C25 C26 128.71(17) . . . . ?
C19 C18 C25 C28 -49.3(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C24 C19 C20 C21 0.3(3) . . . . ?
C25 C18 C19 C20 -38.8(2) . . . . ?
C25 C18 C19 C24 138.17(17) . . . . ?
C25 C26 C27 S2 -0.57(19) . . . . ?
C25 C26 C27 C30 173.77(17) . . . . ?
C26 C25 C28 S2 -0.19(19) . . . . ?
C26 C25 C28 C29 180.00(17) . . . . ?
C26 C27 C30 C31 19.1(3) . . . . ?
C26 C27 C30 C34 -158.16(19) . . . . ?
C27 S2 C28 C25 -0.11(14) . . . . ?
C27 S2 C28 C29 179.72(15) . . . . ?
C27 C30 C31 C32 -172.4(2) . . . . ?
C27 C30 C34 C33 171.99(18) . . . . ?
C28 S2 C27 C26 0.39(14) . . . . ?
C28 S2 C27 C30 -174.38(15) . . . . ?
C28 C25 C26 C27 0.5(2) . . . . ?
C30 C31 C32 N2 -0.8(4) . . . . ?
C31 C30 C34 C33 -5.4(3) . . . . ?
C32 N2 C33 C34 2.7(3) . . . . ?
C33 N2 C32 C31 -3.1(3) . . . . ?
C34 C30 C31 C32 5.0(3) . . . . ?
C36A N3A C35A O1A 4.9(12) . . . . ?
C37A N3A C35A O1A -175.7(11) . . . . ?
C36 N3 C35 O1 -170.9(11) . . . . ?
C37 N3 C35 O1 -0.2(14) . . . . ?
