#------------------------------------------------------------------------------
#$Date: 2022-01-08 01:48:53 +0200 (Sat, 08 Jan 2022) $
#$Revision: 271950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709270.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_7709270
loop_
_publ_author_name
'Charman, Rex S. C.'
'Mahon, Mary F.'
'Lowe, John P.'
'Liptrot, David J.'
_publ_section_title
;
 The structures of ring-expanded NHC supported copper(i) triphenylstannyls
 and their phenyl transfer reactivity towards heterocumulenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03109K
_journal_year                    2022
_chemical_formula_moiety         'C47 H57 Cu N2 Sn'
_chemical_formula_sum            'C47 H57 Cu N2 Sn'
_chemical_formula_weight         832.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.30344(5)
_cell_length_b                   16.99760(6)
_cell_length_c                   20.11837(7)
_cell_measurement_reflns_used    49756
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.8410
_cell_measurement_theta_min      4.2130
_cell_volume                     4207.33(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59896
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.974
_diffrn_reflns_theta_min         4.212
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67268
_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    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 3675 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0103(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0177
_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)+(0.0250P)²+1.2579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8331
_reflns_number_total             8355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03109k2.cif
_cod_data_source_block           s21djl05
_cod_database_code               7709270
_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:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Sn1 Sn 0.47598(2) 0.50822(2) 0.53525(2) 0.02501(5) Uani 1 1 d . . . . .
Cu1 Cu 0.40504(3) 0.47727(2) 0.42349(2) 0.02470(8) Uani 1 1 d . . . . .
N1 N 0.42194(16) 0.41520(11) 0.29423(10) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.28153(14) 0.50552(12) 0.30365(9) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.36203(18) 0.46485(13) 0.33141(11) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.4293(3) 0.40817(18) 0.22070(13) 0.0391(6) Uani 1 1 d . . . . .
H2A H 0.3728 0.3728 0.2053 0.047 Uiso 1 1 calc R . . . .
H2B H 0.4989 0.3850 0.2092 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4178(3) 0.4867(2) 0.18462(13) 0.0453(7) Uani 1 1 d . . . . .
H3A H 0.4623 0.5255 0.2072 0.054 Uiso 1 1 calc R . . . .
H3B H 0.4460 0.4809 0.1399 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3039(3) 0.5171(2) 0.18056(14) 0.0458(7) Uani 1 1 d . . . . .
H4A H 0.2716 0.5000 0.1390 0.055 Uiso 1 1 calc R . . . .
H4B H 0.3055 0.5742 0.1804 0.055 Uiso 1 1 calc R . . . .
C5 C 0.2342(2) 0.4895(2) 0.23729(13) 0.0422(7) Uani 1 1 d . . . . .
H5A H 0.1639 0.5151 0.2344 0.051 Uiso 1 1 calc R . . . .
H5B H 0.2224 0.4333 0.2328 0.051 Uiso 1 1 calc R . . . .
C6 C 0.21816(19) 0.55744(13) 0.34574(11) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.2455(2) 0.63706(14) 0.34896(12) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.1752(2) 0.68702(15) 0.38331(13) 0.0335(6) Uani 1 1 d . . . . .
H8 H 0.1917 0.7403 0.3864 0.040 Uiso 1 1 calc R . . . .
C9 C 0.0814(2) 0.65883(16) 0.41288(13) 0.0345(6) Uani 1 1 d . . . . .
H9 H 0.0337 0.6934 0.4336 0.041 Uiso 1 1 calc R . . . .
C10 C 0.0588(2) 0.57875(17) 0.41151(14) 0.0336(5) Uani 1 1 d . . . . .
H10 H -0.0027 0.5597 0.4330 0.040 Uiso 1 1 calc R . . . .
C11 C 0.1272(2) 0.52666(15) 0.37833(13) 0.0286(5) Uani 1 1 d . . . . .
C12 C 0.3495(2) 0.66881(16) 0.31861(14) 0.0351(6) Uani 1 1 d . . . . .
H12 H 0.3762 0.6300 0.2865 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4368(3) 0.6798(2) 0.37185(18) 0.0494(8) Uani 1 1 d . . . . .
H13A H 0.4120 0.7172 0.4042 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.5024 0.6987 0.3515 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.4507 0.6303 0.3933 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.3315(3) 0.7455(2) 0.2822(2) 0.0632(11) Uani 1 1 d . . . . .
H14A H 0.2743 0.7390 0.2502 0.095 Uiso 1 1 calc GR . . . .
H14B H 0.3972 0.7605 0.2597 0.095 Uiso 1 1 calc GR . . . .
H14C H 0.3116 0.7857 0.3134 0.095 Uiso 1 1 calc GR . . . .
C15 C 0.1006(2) 0.43923(17) 0.37894(17) 0.0412(7) Uani 1 1 d . . . . .
H15 H 0.1623 0.4112 0.3591 0.049 Uiso 1 1 calc R . . . .
C16 C 0.0864(4) 0.4089(2) 0.4497(2) 0.0776(15) Uani 1 1 d . . . . .
H16A H 0.1477 0.4245 0.4761 0.116 Uiso 1 1 calc GR . . . .
H16B H 0.0813 0.3526 0.4491 0.116 Uiso 1 1 calc GR . . . .
H16C H 0.0211 0.4306 0.4684 0.116 Uiso 1 1 calc GR . . . .
C17 C 0.0002(3) 0.4219(2) 0.3365(3) 0.0797(15) Uani 1 1 d . . . . .
H17A H -0.0619 0.4478 0.3554 0.120 Uiso 1 1 calc GR . . . .
H17B H -0.0124 0.3662 0.3353 0.120 Uiso 1 1 calc GR . . . .
H17C H 0.0119 0.4409 0.2921 0.120 Uiso 1 1 calc GR . . . .
C18 C 0.49870(19) 0.36854(14) 0.33199(11) 0.0256(5) Uani 1 1 d . . . . .
C19 C 0.6038(2) 0.39796(15) 0.34261(12) 0.0281(5) Uani 1 1 d . . . . .
C20 C 0.6736(2) 0.35374(18) 0.38230(14) 0.0375(6) Uani 1 1 d . . . . .
H20 H 0.7430 0.3726 0.3912 0.045 Uiso 1 1 calc R . . . .
C21 C 0.6415(3) 0.2824(2) 0.40863(16) 0.0460(7) Uani 1 1 d . . . . .
H21 H 0.6895 0.2535 0.4347 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5381(3) 0.25365(17) 0.39635(16) 0.0432(7) Uani 1 1 d . . . . .
H22 H 0.5174 0.2054 0.4141 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4647(2) 0.29604(15) 0.35774(13) 0.0325(5) Uani 1 1 d . . . . .
C24 C 0.6427(2) 0.47537(15) 0.31248(13) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.5788 0.5025 0.2945 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6947(3) 0.52979(19) 0.36373(16) 0.0456(7) Uani 1 1 d . . . . .
H25A H 0.6435 0.5405 0.3986 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.7153 0.5782 0.3427 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.7579 0.5049 0.3821 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.7205(3) 0.4608(2) 0.25485(15) 0.0423(7) Uani 1 1 d . . . . .
H26A H 0.7807 0.4296 0.2700 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.7468 0.5102 0.2383 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.6831 0.4333 0.2200 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.3514(2) 0.26328(16) 0.34519(16) 0.0397(6) Uani 1 1 d . . . . .
H27 H 0.3115 0.3018 0.3184 0.048 Uiso 1 1 calc R . . . .
C28 C 0.2893(3) 0.2522(2) 0.4104(2) 0.0591(9) Uani 1 1 d . . . . .
H28A H 0.3244 0.2124 0.4366 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.2161 0.2363 0.4010 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.2885 0.3009 0.4346 0.089 Uiso 1 1 calc GR . . . .
C29 C 0.3550(3) 0.1858(2) 0.3061(2) 0.0535(8) Uani 1 1 d . . . . .
H29A H 0.3917 0.1941 0.2646 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.2822 0.1680 0.2977 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.3933 0.1469 0.3315 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.4702(2) 0.42086(13) 0.61425(12) 0.0266(4) Uani 1 1 d . . . . .
C31 C 0.4104(3) 0.35246(17) 0.60714(16) 0.0413(7) Uani 1 1 d . . . . .
H31 H 0.3746 0.3430 0.5672 0.050 Uiso 1 1 calc R . . . .
C32 C 0.4025(3) 0.29752(19) 0.6581(2) 0.0510(8) Uani 1 1 d . . . . .
H32 H 0.3613 0.2522 0.6522 0.061 Uiso 1 1 calc R . . . .
C33 C 0.4553(2) 0.31007(19) 0.71705(17) 0.0451(7) Uani 1 1 d . . . . .
H33 H 0.4498 0.2733 0.7512 0.054 Uiso 1 1 calc R . . . .
C34 C 0.5161(3) 0.37684(17) 0.72579(13) 0.0376(6) Uani 1 1 d . . . . .
H34 H 0.5523 0.3854 0.7657 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5235(2) 0.43204(15) 0.67442(12) 0.0318(5) Uani 1 1 d . . . . .
H35 H 0.5649 0.4772 0.6807 0.038 Uiso 1 1 calc R . . . .
C36 C 0.3890(2) 0.60788(14) 0.57814(12) 0.0275(5) Uani 1 1 d . . . . .
C37 C 0.2907(2) 0.63010(17) 0.54886(13) 0.0347(6) Uani 1 1 d . . . . .
H37 H 0.2670 0.6038 0.5110 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2273(3) 0.69060(19) 0.57493(16) 0.0436(7) Uani 1 1 d . . . . .
H38 H 0.1620 0.7042 0.5548 0.052 Uiso 1 1 calc R . . . .
C39 C 0.2622(3) 0.73022(17) 0.63087(17) 0.0438(7) Uani 1 1 d . . . . .
H39 H 0.2203 0.7707 0.6484 0.053 Uiso 1 1 calc R . . . .
C40 C 0.3586(3) 0.70988(18) 0.66064(17) 0.0440(7) Uani 1 1 d . . . . .
H40 H 0.3818 0.7366 0.6984 0.053 Uiso 1 1 calc R . . . .
C41 C 0.4218(2) 0.64938(16) 0.63449(14) 0.0355(6) Uani 1 1 d . . . . .
H41 H 0.4871 0.6364 0.6550 0.043 Uiso 1 1 calc R . . . .
C42 C 0.6453(2) 0.54321(15) 0.54493(11) 0.0279(5) Uani 1 1 d . . . . .
C43 C 0.6810(2) 0.61878(15) 0.52873(14) 0.0342(5) Uani 1 1 d . . . . .
H43 H 0.6302 0.6566 0.5166 0.041 Uiso 1 1 calc R . . . .
C44 C 0.7902(2) 0.63904(17) 0.53014(15) 0.0391(6) Uani 1 1 d . . . . .
H44 H 0.8117 0.6897 0.5186 0.047 Uiso 1 1 calc R . . . .
C45 C 0.8673(2) 0.5838(2) 0.54873(14) 0.0397(6) Uani 1 1 d . . . . .
H45 H 0.9404 0.5973 0.5505 0.048 Uiso 1 1 calc R . . . .
C46 C 0.8341(2) 0.5088(2) 0.56453(14) 0.0420(6) Uani 1 1 d . . . . .
H46 H 0.8854 0.4714 0.5769 0.050 Uiso 1 1 calc R . . . .
C47 C 0.7244(2) 0.48847(18) 0.56210(13) 0.0369(6) Uani 1 1 d . . . . .
H47 H 0.7037 0.4372 0.5722 0.044 Uiso 1 1 calc R . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
C30 Sn1 Cu1 120.54(7) . . ?
C30 Sn1 C36 102.99(9) . . ?
C36 Sn1 Cu1 110.63(7) . . ?
C42 Sn1 Cu1 118.58(6) . . ?
C42 Sn1 C30 98.78(10) . . ?
C42 Sn1 C36 102.83(9) . . ?
C1 Cu1 Sn1 172.02(7) . . ?
C1 N1 C2 129.5(2) . . ?
C1 N1 C18 114.11(19) . . ?
C18 N1 C2 115.97(19) . . ?
C1 N2 C5 125.1(2) . . ?
C1 N2 C6 118.11(18) . . ?
C6 N2 C5 115.23(19) . . ?
N1 C1 Cu1 116.72(16) . . ?
N2 C1 Cu1 123.22(16) . . ?
N2 C1 N1 120.0(2) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
N1 C2 C3 113.4(2) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.6(3) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.7(2) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N2 C5 C4 113.7(2) . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 N2 119.2(2) . . ?
C7 C6 C11 122.2(2) . . ?
C11 C6 N2 118.4(2) . . ?
C6 C7 C12 121.9(2) . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 C12 120.4(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C15 122.7(2) . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 C15 119.2(2) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 110.7(2) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 C7 112.2(3) . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 109.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 111.3(3) . . ?
C11 C15 C17 110.9(3) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 111.3(4) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 119.1(2) . . ?
C23 C18 N1 118.7(2) . . ?
C23 C18 C19 122.2(2) . . ?
C18 C19 C24 122.4(2) . . ?
C20 C19 C18 117.6(2) . . ?
C20 C19 C24 120.0(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C27 122.3(2) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C27 119.8(3) . . ?
C19 C24 H24 107.5 . . ?
C25 C24 C19 112.7(2) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 C19 111.1(2) . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 110.5(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C28 111.1(3) . . ?
C23 C27 C29 111.9(3) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 110.4(3) . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Sn1 121.04(19) . . ?
C31 C30 C35 117.1(2) . . ?
C35 C30 Sn1 121.82(18) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 121.4(3) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 Sn1 117.89(19) . . ?
C41 C36 Sn1 124.9(2) . . ?
C41 C36 C37 117.1(2) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.3(3) . . ?
C40 C41 H41 119.3 . . ?
C43 C42 Sn1 122.17(19) . . ?
C47 C42 Sn1 120.7(2) . . ?
C47 C42 C43 116.9(2) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 121.4(3) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
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
Sn1 Cu1 2.4686(3) . ?
Sn1 C30 2.176(2) . ?
Sn1 C36 2.182(2) . ?
Sn1 C42 2.175(3) . ?
Cu1 C1 1.938(2) . ?
N1 C1 1.347(3) . ?
N1 C2 1.487(3) . ?
N1 C18 1.449(3) . ?
N2 C1 1.331(3) . ?
N2 C5 1.482(3) . ?
N2 C6 1.450(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.527(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.496(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.503(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.396(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.517(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C11 C15 1.522(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.528(4) . ?
C12 C14 1.512(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.524(5) . ?
C15 C17 1.531(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.402(4) . ?
C18 C23 1.401(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.526(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C23 C27 1.522(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.526(4) . ?
C24 C26 1.524(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.530(5) . ?
C27 C29 1.534(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.383(4) . ?
C30 C35 1.390(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.399(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(4) . ?
C36 C41 1.395(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(4) . ?
C42 C47 1.390(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.376(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.394(4) . ?
C47 H47 0.9300 . ?
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
Sn1 C30 C31 C32 -177.5(3) . . . . ?
Sn1 C30 C35 C34 177.7(2) . . . . ?
Sn1 C36 C37 C38 176.9(2) . . . . ?
Sn1 C36 C41 C40 -176.7(2) . . . . ?
Sn1 C42 C43 C44 -175.0(2) . . . . ?
Sn1 C42 C47 C46 176.0(2) . . . . ?
N1 C2 C3 C4 -76.4(3) . . . . ?
N1 C18 C19 C20 176.4(2) . . . . ?
N1 C18 C19 C24 -3.6(3) . . . . ?
N1 C18 C23 C22 -177.2(2) . . . . ?
N1 C18 C23 C27 2.4(4) . . . . ?
N2 C6 C7 C8 172.3(2) . . . . ?
N2 C6 C7 C12 -9.8(4) . . . . ?
N2 C6 C11 C10 -171.8(2) . . . . ?
N2 C6 C11 C15 8.4(4) . . . . ?
C1 N1 C2 C3 33.9(4) . . . . ?
C1 N1 C18 C19 -89.9(3) . . . . ?
C1 N1 C18 C23 89.0(3) . . . . ?
C1 N2 C5 C4 -76.5(3) . . . . ?
C1 N2 C6 C7 95.6(3) . . . . ?
C1 N2 C6 C11 -88.5(3) . . . . ?
C2 N1 C1 Cu1 -162.4(2) . . . . ?
C2 N1 C1 N2 14.1(4) . . . . ?
C2 N1 C18 C19 83.5(3) . . . . ?
C2 N1 C18 C23 -97.7(3) . . . . ?
C2 C3 C4 C5 28.0(4) . . . . ?
C3 C4 C5 N2 53.0(4) . . . . ?
C5 N2 C1 Cu1 -169.7(2) . . . . ?
C5 N2 C1 N1 13.9(4) . . . . ?
C5 N2 C6 C7 -97.8(3) . . . . ?
C5 N2 C6 C11 78.1(3) . . . . ?
C6 N2 C1 Cu1 -4.5(3) . . . . ?
C6 N2 C1 N1 179.1(2) . . . . ?
C6 N2 C5 C4 118.0(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C12 C13 -99.6(3) . . . . ?
C6 C7 C12 C14 137.4(3) . . . . ?
C6 C11 C15 C16 126.0(3) . . . . ?
C6 C11 C15 C17 -109.6(3) . . . . ?
C7 C6 C11 C10 4.0(4) . . . . ?
C7 C6 C11 C15 -175.9(3) . . . . ?
C7 C8 C9 C10 3.3(4) . . . . ?
C8 C7 C12 C13 78.2(3) . . . . ?
C8 C7 C12 C14 -44.8(4) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C9 C10 C11 C6 -0.9(4) . . . . ?
C9 C10 C11 C15 179.0(3) . . . . ?
C10 C11 C15 C16 -53.9(4) . . . . ?
C10 C11 C15 C17 70.5(4) . . . . ?
C11 C6 C7 C8 -3.4(4) . . . . ?
C11 C6 C7 C12 174.5(2) . . . . ?
C12 C7 C8 C9 -178.2(3) . . . . ?
C18 N1 C1 Cu1 9.8(3) . . . . ?
C18 N1 C1 N2 -173.6(2) . . . . ?
C18 N1 C2 C3 -138.2(2) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C18 C19 C24 C25 129.8(3) . . . . ?
C18 C19 C24 C26 -105.6(3) . . . . ?
C18 C23 C27 C28 -119.0(3) . . . . ?
C18 C23 C27 C29 117.1(3) . . . . ?
C19 C18 C23 C22 1.6(4) . . . . ?
C19 C18 C23 C27 -178.8(2) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C19 C24 C25 -50.2(3) . . . . ?
C20 C19 C24 C26 74.3(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C18 -0.2(4) . . . . ?
C21 C22 C23 C27 -179.8(3) . . . . ?
C22 C23 C27 C28 60.6(4) . . . . ?
C22 C23 C27 C29 -63.3(4) . . . . ?
C23 C18 C19 C20 -2.4(4) . . . . ?
C23 C18 C19 C24 177.6(2) . . . . ?
C24 C19 C20 C21 -178.1(3) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C31 C30 C35 C34 -0.6(4) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 0.0(4) . . . . ?
C35 C30 C31 C32 0.8(5) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C36 -0.3(5) . . . . ?
C41 C36 C37 C38 -0.5(4) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C43 C42 C47 C46 1.5(4) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C42 -1.1(4) . . . . ?
C47 C42 C43 C44 -0.6(4) . . . . ?
