#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:37:40 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708611.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_7708611
loop_
_publ_author_name
'Horsley Downie, Thomas Mardale'
'Charman, Rex S. C.'
'Hall, Jonathan W.'
'Mahon, Mary F.'
'Lowe, John P.'
'Liptrot, David Jonathan'
_publ_section_title
;
 A Stable Ring-Expanded NHC-Supported Copper Boryl and its Reactivity
 towards Heterocumulenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03540A
_journal_year                    2021
_chemical_formula_moiety         'C46 H66 B Cu N4 O2 S'
_chemical_formula_sum            'C46 H66 B Cu N4 O2 S'
_chemical_formula_weight         813.43
_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             2021-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.5520(10)
_cell_angle_beta                 103.108(2)
_cell_angle_gamma                90.5140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9964(2)
_cell_length_b                   11.2752(2)
_cell_length_c                   19.2382(3)
_cell_measurement_reflns_used    19410
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0140
_cell_measurement_theta_min      3.9080
_cell_volume                     2318.02(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.127
_diffrn_reflns_theta_min         3.929
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0316
_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)+(0.0429P)²+0.9728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8771
_reflns_number_total             9228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03540a2.cif
_cod_data_source_block           s20djl21-cpd7
_cod_database_code               7708611
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
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 0.34805(2) 0.67816(2) 0.74716(2) 0.01959(6) Uani 1 1 d . . . . .
S1 S 0.33051(3) 0.44303(3) 0.81976(2) 0.02426(8) Uani 1 1 d . . . . .
O1 O 0.60385(10) 0.50623(9) 0.78226(6) 0.0352(2) Uani 1 1 d . . . . .
O2 O 0.52217(10) 0.36853(9) 0.69112(6) 0.0353(2) Uani 1 1 d . . . . .
N1 N 0.35452(10) 0.89714(9) 0.82879(6) 0.0203(2) Uani 1 1 d . . . . .
N2 N 0.30810(10) 0.92078(9) 0.70846(6) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.25948(11) 0.43246(10) 0.69559(6) 0.0249(2) Uani 1 1 d . . . . .
N4 N 0.12704(11) 0.29836(10) 0.73593(6) 0.0269(2) Uani 1 1 d . . . . .
C1 C 0.33433(11) 0.84765(11) 0.76206(7) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.34870(13) 1.02592(12) 0.84678(8) 0.0275(3) Uani 1 1 d . . . . .
H2A H 0.4035 1.0469 0.8931 0.033 Uiso 1 1 calc R . . . .
H2B H 0.2642 1.0463 0.8492 0.033 Uiso 1 1 calc R . . . .
C3 C 0.38859(14) 1.09420(12) 0.79005(8) 0.0301(3) Uani 1 1 d . . . . .
H3A H 0.3772 1.1785 0.7989 0.036 Uiso 1 1 calc R . . . .
H3B H 0.4764 1.0817 0.7918 0.036 Uiso 1 1 calc R . . . .
C4 C 0.31136(13) 1.05224(11) 0.71722(8) 0.0273(3) Uani 1 1 d . . . . .
H4A H 0.2270 1.0808 0.7118 0.033 Uiso 1 1 calc R . . . .
H4B H 0.3469 1.0845 0.6804 0.033 Uiso 1 1 calc R . . . .
C5 C 0.38888(12) 0.82159(11) 0.88771(7) 0.0221(2) Uani 1 1 d . . . . .
C6 C 0.51584(13) 0.80973(13) 0.91862(8) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.54744(15) 0.73860(16) 0.97644(9) 0.0406(4) Uani 1 1 d . . . . .
H7 H 0.6311 0.7299 0.9985 0.049 Uiso 1 1 calc R . . . .
C8 C 0.45612(18) 0.68093(17) 1.00141(9) 0.0456(4) Uani 1 1 d . . . . .
H8 H 0.4787 0.6332 1.0398 0.055 Uiso 1 1 calc R . . . .
C9 C 0.33150(16) 0.69372(15) 0.96980(8) 0.0375(3) Uani 1 1 d . . . . .
H9 H 0.2711 0.6536 0.9868 0.045 Uiso 1 1 calc R . . . .
C10 C 0.29456(13) 0.76573(12) 0.91282(7) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.61665(13) 0.87059(14) 0.89017(9) 0.0341(3) Uani 1 1 d . . . . .
H11 H 0.5752 0.9115 0.8481 0.041 Uiso 1 1 calc R . . . .
C12 C 0.70440(16) 0.78043(17) 0.86626(11) 0.0479(4) Uani 1 1 d . . . . .
H12A H 0.7483 0.7405 0.9068 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.7633 0.8209 0.8456 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.6566 0.7233 0.8314 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.68985(17) 0.96414(17) 0.94492(11) 0.0494(4) Uani 1 1 d . . . . .
H13A H 0.6333 1.0210 0.9582 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.7495 1.0040 0.9244 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.7328 0.9263 0.9866 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.15681(13) 0.78114(13) 0.87979(8) 0.0296(3) Uani 1 1 d . . . . .
H14 H 0.1504 0.8453 0.8471 0.036 Uiso 1 1 calc R . . . .
C15 C 0.09730(16) 0.66938(17) 0.83619(11) 0.0491(4) Uani 1 1 d . . . . .
H15A H 0.1424 0.6481 0.8002 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.0120 0.6842 0.8138 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.1000 0.6054 0.8672 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.08455(17) 0.81734(18) 0.93590(10) 0.0476(4) Uani 1 1 d . . . . .
H16A H 0.0867 0.7547 0.9677 0.071 Uiso 1 1 calc GR . . . .
H16B H -0.0005 0.8318 0.9129 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.1218 0.8884 0.9626 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.27629(13) 0.87112(11) 0.63572(7) 0.0232(3) Uani 1 1 d . . . . .
C18 C 0.37181(14) 0.84939(12) 0.59934(8) 0.0278(3) Uani 1 1 d . . . . .
C19 C 0.33725(16) 0.80482(13) 0.52822(8) 0.0344(3) Uani 1 1 d . . . . .
H19 H 0.3988 0.7891 0.5030 0.041 Uiso 1 1 calc R . . . .
C20 C 0.21381(17) 0.78361(14) 0.49462(8) 0.0375(3) Uani 1 1 d . . . . .
H20 H 0.1928 0.7539 0.4471 0.045 Uiso 1 1 calc R . . . .
C21 C 0.12103(15) 0.80620(14) 0.53115(8) 0.0352(3) Uani 1 1 d . . . . .
H21 H 0.0380 0.7911 0.5080 0.042 Uiso 1 1 calc R . . . .
C22 C 0.14990(13) 0.85128(12) 0.60220(7) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.50864(14) 0.87148(14) 0.63547(9) 0.0345(3) Uani 1 1 d . . . . .
H23 H 0.5130 0.9121 0.6825 0.041 Uiso 1 1 calc R . . . .
C24 C 0.57716(17) 0.75471(17) 0.64681(12) 0.0507(5) Uani 1 1 d . . . . .
H24A H 0.5353 0.7048 0.6732 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.6615 0.7707 0.6732 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.5778 0.7152 0.6012 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.5738(2) 0.95132(18) 0.59286(13) 0.0562(5) Uani 1 1 d . . . . .
H25A H 0.5768 0.9104 0.5480 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.6572 0.9704 0.6196 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.5282 1.0232 0.5842 0.084 Uiso 1 1 calc GR . . . .
C26 C 0.04498(13) 0.87904(14) 0.63983(8) 0.0332(3) Uani 1 1 d . . . . .
H26 H 0.0824 0.9148 0.6878 0.040 Uiso 1 1 calc R . . . .
C27 C -0.02709(19) 0.76672(18) 0.64821(12) 0.0532(5) Uani 1 1 d . . . . .
H27A H -0.0659 0.7309 0.6018 0.080 Uiso 1 1 calc GR . . . .
H27B H -0.0901 0.7868 0.6740 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.0293 0.7118 0.6741 0.080 Uiso 1 1 calc GR . . . .
C28 C -0.04238(17) 0.96977(18) 0.59958(10) 0.0498(4) Uani 1 1 d . . . . .
H28A H 0.0049 1.0400 0.5956 0.075 Uiso 1 1 calc GR . . . .
H28B H -0.1054 0.9900 0.6253 0.075 Uiso 1 1 calc GR . . . .
H28C H -0.0813 0.9361 0.5527 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.36643(13) 0.50697(11) 0.73885(7) 0.0236(3) Uani 1 1 d . . . . .
C30 C 0.21235(15) 0.41912(12) 0.61701(7) 0.0301(3) Uani 1 1 d . . . . .
C31 C 0.2826(2) 0.50822(15) 0.58310(9) 0.0447(4) Uani 1 1 d . . . . .
H31A H 0.2698 0.5873 0.6012 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.2521 0.5015 0.5321 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.3702 0.4919 0.5947 0.067 Uiso 1 1 calc GR . . . .
C32 C 0.23550(16) 0.29248(13) 0.58998(8) 0.0358(3) Uani 1 1 d . . . . .
H32A H 0.3230 0.2765 0.6040 0.054 Uiso 1 1 calc GR . . . .
H32B H 0.2091 0.2848 0.5388 0.054 Uiso 1 1 calc GR . . . .
H32C H 0.1890 0.2368 0.6102 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.07239(17) 0.44356(16) 0.59874(9) 0.0452(4) Uani 1 1 d . . . . .
H33A H 0.0296 0.3895 0.6222 0.068 Uiso 1 1 calc GR . . . .
H33B H 0.0407 0.4327 0.5479 0.068 Uiso 1 1 calc GR . . . .
H33C H 0.0591 0.5238 0.6146 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.21814(12) 0.37573(11) 0.74558(7) 0.0236(3) Uani 1 1 d . . . . .
C35 C 0.09173(12) 0.24733(12) 0.79242(8) 0.0268(3) Uani 1 1 d . . . . .
C36 C 0.01921(13) 0.14199(13) 0.77552(9) 0.0328(3) Uani 1 1 d . . . . .
H36 H -0.0029 0.1116 0.7282 0.039 Uiso 1 1 calc R . . . .
C37 C -0.02029(15) 0.08222(15) 0.82743(11) 0.0415(4) Uani 1 1 d . . . . .
H37 H -0.0672 0.0120 0.8147 0.050 Uiso 1 1 calc R . . . .
C38 C 0.00921(16) 0.12589(16) 0.89790(10) 0.0441(4) Uani 1 1 d . . . . .
H38 H -0.0166 0.0853 0.9329 0.053 Uiso 1 1 calc R . . . .
C39 C 0.07815(16) 0.23152(16) 0.91565(9) 0.0415(4) Uani 1 1 d . . . . .
H39 H 0.0971 0.2625 0.9629 0.050 Uiso 1 1 calc R . . . .
C40 C 0.11939(14) 0.29196(14) 0.86422(8) 0.0340(3) Uani 1 1 d . . . . .
H40 H 0.1657 0.3625 0.8774 0.038(5) Uiso 1 1 calc R . . . .
C41 C 0.70400(15) 0.42424(15) 0.77725(10) 0.0398(4) Uani 1 1 d . . . . .
C42 C 0.7093(2) 0.3382(2) 0.83562(11) 0.0570(5) Uani 1 1 d . . . . .
H42A H 0.7217 0.3820 0.8812 0.085 Uiso 1 1 calc GR . . . .
H42B H 0.7773 0.2853 0.8359 0.085 Uiso 1 1 calc GR . . . .
H42C H 0.6323 0.2930 0.8266 0.085 Uiso 1 1 calc GR . . . .
C43 C 0.82494(18) 0.4942(2) 0.78811(14) 0.0622(6) Uani 1 1 d . . . . .
H43A H 0.8145 0.5569 0.7559 0.093 Uiso 1 1 calc GR . . . .
H43B H 0.8892 0.4426 0.7789 0.093 Uiso 1 1 calc GR . . . .
H43C H 0.8481 0.5277 0.8365 0.093 Uiso 1 1 calc GR . . . .
C44 C 0.65668(16) 0.36287(15) 0.70111(10) 0.0394(4) Uani 1 1 d . . . . .
C45 C 0.69143(19) 0.23425(17) 0.69178(12) 0.0522(5) Uani 1 1 d . . . . .
H45A H 0.6597 0.1883 0.7245 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.7807 0.2288 0.7013 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.6559 0.2040 0.6436 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.6912(2) 0.43305(19) 0.64247(12) 0.0570(5) Uani 1 1 d . . . . .
H46A H 0.6452 0.4011 0.5965 0.086 Uiso 1 1 calc GR . . . .
H46B H 0.7791 0.4271 0.6449 0.086 Uiso 1 1 calc GR . . . .
H46C H 0.6710 0.5150 0.6492 0.086 Uiso 1 1 calc GR . . . .
B1 B 0.49796(15) 0.45966(13) 0.73667(9) 0.0264(3) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
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
C1 Cu1 C29 176.24(5) . . ?
C34 S1 C29 74.77(6) . . ?
B1 O1 C41 106.79(12) . . ?
B1 O2 C44 107.37(12) . . ?
C1 N1 C2 124.24(11) . . ?
C1 N1 C5 118.63(10) . . ?
C5 N1 C2 117.09(10) . . ?
C1 N2 C4 125.26(11) . . ?
C1 N2 C17 119.32(10) . . ?
C17 N2 C4 115.41(10) . . ?
C30 N3 C29 129.29(11) . . ?
C34 N3 C29 102.91(10) . . ?
C34 N3 C30 127.75(12) . . ?
C34 N4 C35 122.39(12) . . ?
N1 C1 Cu1 119.40(9) . . ?
N1 C1 N2 117.26(11) . . ?
N2 C1 Cu1 123.32(9) . . ?
N1 C2 C3 109.28(11) . . ?
C4 C3 C2 109.54(11) . . ?
N2 C4 C3 110.39(11) . . ?
C6 C5 N1 118.30(12) . . ?
C6 C5 C10 122.63(12) . . ?
C10 C5 N1 119.05(11) . . ?
C5 C6 C11 121.71(13) . . ?
C7 C6 C5 117.63(14) . . ?
C7 C6 C11 120.65(13) . . ?
C8 C7 C6 120.81(15) . . ?
C9 C8 C7 120.42(15) . . ?
C8 C9 C10 121.16(15) . . ?
C5 C10 C14 122.22(12) . . ?
C9 C10 C5 117.31(13) . . ?
C9 C10 C14 120.46(13) . . ?
C6 C11 C12 111.43(14) . . ?
C6 C11 C13 111.50(14) . . ?
C13 C11 C12 110.88(14) . . ?
C10 C14 C15 111.95(13) . . ?
C16 C14 C10 111.79(13) . . ?
C16 C14 C15 110.01(14) . . ?
C18 C17 N2 119.21(12) . . ?
C22 C17 N2 118.79(12) . . ?
C22 C17 C18 121.92(13) . . ?
C17 C18 C23 121.97(13) . . ?
C19 C18 C17 117.65(14) . . ?
C19 C18 C23 120.37(13) . . ?
C20 C19 C18 121.27(14) . . ?
C19 C20 C21 120.26(14) . . ?
C20 C21 C22 121.03(15) . . ?
C17 C22 C26 122.64(13) . . ?
C21 C22 C17 117.85(13) . . ?
C21 C22 C26 119.50(13) . . ?
C18 C23 C24 111.08(14) . . ?
C18 C23 C25 111.69(14) . . ?
C24 C23 C25 109.95(14) . . ?
C22 C26 C27 111.51(13) . . ?
C22 C26 C28 110.23(14) . . ?
C27 C26 C28 111.02(15) . . ?
S1 C29 Cu1 108.42(6) . . ?
N3 C29 Cu1 118.51(9) . . ?
N3 C29 S1 86.96(8) . . ?
N3 C29 B1 114.97(11) . . ?
B1 C29 Cu1 117.58(9) . . ?
B1 C29 S1 104.09(9) . . ?
N3 C30 C31 108.49(12) . . ?
N3 C30 C32 109.31(11) . . ?
N3 C30 C33 109.07(13) . . ?
C31 C30 C32 109.68(14) . . ?
C31 C30 C33 110.15(14) . . ?
C33 C30 C32 110.11(13) . . ?
N3 C34 S1 95.37(9) . . ?
N4 C34 S1 136.78(11) . . ?
N4 C34 N3 127.84(12) . . ?
N4 C35 C36 116.44(13) . . ?
N4 C35 C40 126.44(13) . . ?
C36 C35 C40 117.10(14) . . ?
C37 C36 C35 121.73(16) . . ?
C38 C37 C36 120.60(16) . . ?
C37 C38 C39 118.74(15) . . ?
C38 C39 C40 121.29(17) . . ?
C39 C40 C35 120.51(15) . . ?
O1 C41 C42 106.82(14) . . ?
O1 C41 C43 108.88(14) . . ?
O1 C41 C44 102.13(12) . . ?
C42 C41 C44 112.28(15) . . ?
C43 C41 C42 111.12(17) . . ?
C43 C41 C44 114.87(16) . . ?
O2 C44 C41 102.33(12) . . ?
O2 C44 C45 108.68(14) . . ?
O2 C44 C46 106.55(15) . . ?
C45 C44 C41 115.95(15) . . ?
C45 C44 C46 109.60(15) . . ?
C46 C44 C41 113.00(16) . . ?
O1 B1 O2 112.69(13) . . ?
O1 B1 C29 121.79(13) . . ?
O2 B1 C29 125.51(13) . . ?
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 C1 1.9271(12) . ?
Cu1 C29 1.9430(13) . ?
S1 C29 1.8740(13) . ?
S1 C34 1.7856(13) . ?
O1 C41 1.4602(18) . ?
O1 B1 1.367(2) . ?
O2 C44 1.4502(19) . ?
O2 B1 1.3762(18) . ?
N1 C1 1.3374(16) . ?
N1 C2 1.4770(16) . ?
N1 C5 1.4438(16) . ?
N2 C1 1.3421(16) . ?
N2 C4 1.4806(16) . ?
N2 C17 1.4392(17) . ?
N3 C29 1.4944(17) . ?
N3 C30 1.4804(17) . ?
N3 C34 1.3454(18) . ?
N4 C34 1.2958(18) . ?
N4 C35 1.3884(18) . ?
C2 C3 1.514(2) . ?
C3 C4 1.510(2) . ?
C5 C6 1.3990(19) . ?
C5 C10 1.3996(19) . ?
C6 C7 1.393(2) . ?
C6 C11 1.519(2) . ?
C7 C8 1.381(3) . ?
C8 C9 1.380(2) . ?
C9 C10 1.393(2) . ?
C10 C14 1.5199(19) . ?
C11 C12 1.529(2) . ?
C11 C13 1.527(2) . ?
C14 C15 1.525(2) . ?
C14 C16 1.518(2) . ?
C17 C18 1.4036(19) . ?
C17 C22 1.403(2) . ?
C18 C19 1.394(2) . ?
C18 C23 1.519(2) . ?
C19 C20 1.376(2) . ?
C20 C21 1.381(2) . ?
C21 C22 1.393(2) . ?
C22 C26 1.520(2) . ?
C23 C24 1.526(2) . ?
C23 C25 1.530(2) . ?
C26 C27 1.524(2) . ?
C26 C28 1.532(2) . ?
C29 B1 1.555(2) . ?
C30 C31 1.526(2) . ?
C30 C32 1.532(2) . ?
C30 C33 1.531(2) . ?
C35 C36 1.404(2) . ?
C35 C40 1.405(2) . ?
C36 C37 1.384(2) . ?
C37 C38 1.379(3) . ?
C38 C39 1.388(3) . ?
C39 C40 1.390(2) . ?
C41 C42 1.520(3) . ?
C41 C43 1.507(3) . ?
C41 C44 1.555(2) . ?
C44 C45 1.513(2) . ?
C44 C46 1.531(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33A N4 0.96 2.50 3.137(2) 124.2 .
C40 H40 S1 0.93 2.52 3.1674(16) 127.0 .
