# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_e21djl06
_database_code_depnum_ccdc_archive 'CCDC 2109091'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H43 Cu N2 Sn'
_chemical_formula_sum            'C40 H43 Cu N2 Sn'
_chemical_formula_weight         733.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1870(2)
_cell_length_b                   20.1121(4)
_cell_length_c                   19.8588(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.834(2)
_cell_angle_gamma                90
_cell_volume                     3591.32(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15395
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      29.8070
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76861
_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    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36134
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7561
_reflns_number_total             9300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.147
_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)+(0.0242P)²+4.3451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          
;
 ?
;
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42108(2) 0.72148(2) 0.74425(2) 0.03178(6) Uani 1 1 d . . . . .
Cu1 Cu 0.53201(4) 0.61199(2) 0.73276(2) 0.03051(9) Uani 1 1 d . . . . .
N1 N 0.6422(3) 0.49601(12) 0.67281(12) 0.0361(6) Uani 1 1 d . . . . .
N2 N 0.5880(3) 0.48122(13) 0.77935(13) 0.0408(6) Uani 1 1 d . . . . .
C00G C 0.6474(4) 0.63010(17) 0.51003(17) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.5974(3) 0.52149(15) 0.72702(15) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.6830(4) 0.42542(16) 0.66718(17) 0.0458(8) Uani 1 1 d . . . . .
H2A H 0.7590 0.4217 0.6399 0.055 Uiso 1 1 calc R . . . .
H2B H 0.5967 0.4003 0.6444 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7406(5) 0.39767(18) 0.73836(19) 0.0559(10) Uani 1 1 d . . . . .
H3A H 0.8344 0.4187 0.7585 0.067 Uiso 1 1 calc R . . . .
H3B H 0.7579 0.3503 0.7354 0.067 Uiso 1 1 calc R . . . .
C4 C 0.6292(5) 0.40999(17) 0.78336(19) 0.0562(10) Uani 1 1 d . . . . .
H4A H 0.5414 0.3829 0.7679 0.067 Uiso 1 1 calc R . . . .
H4B H 0.6721 0.3981 0.8306 0.067 Uiso 1 1 calc R . . . .
C5 C 0.5378(4) 0.51173(16) 0.83627(16) 0.0428(8) Uani 1 1 d . . . . .
C6 C 0.3887(4) 0.51963(18) 0.83476(19) 0.0501(9) Uani 1 1 d . . . . .
C7 C 0.3468(5) 0.5529(2) 0.8900(2) 0.0628(11) Uani 1 1 d . . . . .
H7 H 0.2462 0.5587 0.8898 0.075 Uiso 1 1 calc R . . . .
C8 C 0.4514(6) 0.5773(2) 0.9447(2) 0.0642(12) Uani 1 1 d . . . . .
C9 C 0.5984(6) 0.5689(2) 0.94405(19) 0.0650(12) Uani 1 1 d . . . . .
H9 H 0.6691 0.5852 0.9806 0.078 Uiso 1 1 calc R . . . .
C10 C 0.6460(5) 0.53678(19) 0.89068(18) 0.0539(10) Uani 1 1 d . . . . .
C11 C 0.2733(5) 0.4984(2) 0.7735(2) 0.0659(11) Uani 1 1 d . . . . .
H11A H 0.2656 0.5313 0.7379 0.099 Uiso 1 1 calc GR . . . .
H11B H 0.1789 0.4937 0.7866 0.099 Uiso 1 1 calc GR . . . .
H11C H 0.3016 0.4565 0.7567 0.099 Uiso 1 1 calc GR . . . .
C12 C 0.4031(7) 0.6148(3) 1.0027(3) 0.0970(19) Uani 1 1 d . . . . .
H12A H 0.4188 0.6616 0.9976 0.145 Uiso 1 1 calc GR . . . .
H12B H 0.4605 0.6000 1.0461 0.145 Uiso 1 1 calc GR . . . .
H12C H 0.2996 0.6067 1.0012 0.145 Uiso 1 1 calc GR . . . .
C13 C 0.8079(5) 0.5332(3) 0.8887(2) 0.0870(17) Uani 1 1 d . . . . .
H13A H 0.8333 0.4884 0.8790 0.131 Uiso 1 1 calc GR . . . .
H13B H 0.8660 0.5467 0.9324 0.131 Uiso 1 1 calc GR . . . .
H13C H 0.8283 0.5622 0.8534 0.131 Uiso 1 1 calc GR . . . .
C14 C 0.6447(3) 0.54014(14) 0.61589(15) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.5107(3) 0.55608(15) 0.57112(15) 0.0330(6) Uani 1 1 d . . . . .
C16 C 0.5162(4) 0.60134(16) 0.51917(15) 0.0373(7) Uani 1 1 d . . . . .
H16 H 0.4281 0.6128 0.4892 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7783(4) 0.61286(18) 0.55543(17) 0.0450(8) Uani 1 1 d . . . . .
H17 H 0.8675 0.6317 0.5499 0.054 Uiso 1 1 calc R . . . .
C18 C 0.7791(4) 0.56830(17) 0.60864(17) 0.0407(7) Uani 1 1 d . . . . .
C19 C 0.3640(3) 0.52701(17) 0.57918(16) 0.0400(7) Uani 1 1 d . . . . .
H19A H 0.3220 0.5541 0.6101 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.3794 0.4828 0.5974 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.2971 0.5256 0.5352 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.6489(5) 0.6780(2) 0.4518(2) 0.0572(10) Uani 1 1 d . . . . .
H20A H 0.6598 0.6537 0.4115 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.7306 0.7083 0.4645 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.5572 0.7024 0.4422 0.086 Uiso 1 1 calc GR . . . .
C21 C 0.9225(4) 0.5534(2) 0.6595(2) 0.0549(9) Uani 1 1 d . . . . .
H21A H 0.9103 0.5637 0.7052 0.082 Uiso 1 1 calc GR . . . .
H21B H 1.0014 0.5800 0.6486 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.9466 0.5072 0.6568 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.5087(3) 0.77474(16) 0.83978(17) 0.0384(7) Uani 1 1 d . . . . .
C23 C 0.6137(4) 0.7455(2) 0.8899(2) 0.0520(9) Uani 1 1 d . . . . .
H23 H 0.6518 0.7044 0.8808 0.062 Uiso 1 1 calc R . . . .
C24 C 0.6659(5) 0.7744(3) 0.9537(2) 0.0727(13) Uani 1 1 d . . . . .
H24 H 0.7372 0.7529 0.9864 0.087 Uiso 1 1 calc R . . . .
C25 C 0.6118(5) 0.8348(3) 0.9682(2) 0.0696(13) Uani 1 1 d . . . . .
H25 H 0.6444 0.8543 1.0111 0.084 Uiso 1 1 calc R . . . .
C26 C 0.5090(5) 0.8665(2) 0.9188(2) 0.0638(12) Uani 1 1 d . . . . .
H26 H 0.4736 0.9081 0.9282 0.077 Uiso 1 1 calc R . . . .
C27 C 0.4570(4) 0.83723(18) 0.8549(2) 0.0506(9) Uani 1 1 d . . . . .
H27 H 0.3874 0.8594 0.8220 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1844(3) 0.72676(15) 0.74263(18) 0.0384(7) Uani 1 1 d . . . . .
C29 C 0.1311(4) 0.71188(19) 0.8012(2) 0.0533(9) Uani 1 1 d . . . . .
H29 H 0.1985 0.7029 0.8419 0.064 Uiso 1 1 calc R . . . .
C30 C -0.0205(4) 0.7099(2) 0.8009(3) 0.0664(12) Uani 1 1 d . . . . .
H30 H -0.0537 0.7000 0.8409 0.080 Uiso 1 1 calc R . . . .
C31 C -0.1209(4) 0.7227(2) 0.7406(3) 0.0694(14) Uani 1 1 d . . . . .
H31 H -0.2223 0.7211 0.7399 0.083 Uiso 1 1 calc R . . . .
C32 C -0.0720(4) 0.7380(2) 0.6813(3) 0.0634(12) Uani 1 1 d . . . . .
H32 H -0.1398 0.7468 0.6406 0.076 Uiso 1 1 calc R . . . .
C33 C 0.0807(4) 0.74007(18) 0.6830(2) 0.0508(9) Uani 1 1 d . . . . .
H33 H 0.1136 0.7507 0.6431 0.061 Uiso 1 1 calc R . . . .
C34 C 0.4433(3) 0.78966(15) 0.66204(17) 0.0351(7) Uani 1 1 d . . . . .
C35 C 0.3766(4) 0.85183(17) 0.6517(2) 0.0495(9) Uani 1 1 d . . . . .
H35 H 0.3134 0.8655 0.6801 0.059 Uiso 1 1 calc R . . . .
C36 C 0.4019(5) 0.89423(19) 0.6000(2) 0.0600(11) Uani 1 1 d . . . . .
H36 H 0.3564 0.9357 0.5943 0.072 Uiso 1 1 calc R . . . .
C37 C 0.4934(5) 0.8749(2) 0.5578(2) 0.0592(10) Uani 1 1 d . . . . .
H37 H 0.5125 0.9037 0.5240 0.071 Uiso 1 1 calc R . . . .
C38 C 0.5573(4) 0.8131(2) 0.5648(2) 0.0559(10) Uani 1 1 d . . . . .
H38 H 0.6183 0.7995 0.5354 0.067 Uiso 1 1 calc R . . . .
C39 C 0.5303(4) 0.77094(18) 0.61633(18) 0.0441(8) Uani 1 1 d . . . . .
H39 H 0.5724 0.7287 0.6201 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4567(4) . ?
Sn1 C22 2.184(3) . ?
Sn1 C28 2.171(3) . ?
Sn1 C34 2.173(3) . ?
Cu1 C1 1.927(3) . ?
N1 C1 1.331(4) . ?
N1 C2 1.478(4) . ?
N1 C14 1.441(4) . ?
N2 C1 1.334(4) . ?
N2 C4 1.480(4) . ?
N2 C5 1.442(4) . ?
C00G C16 1.382(5) . ?
C00G C17 1.391(5) . ?
C00G C20 1.507(5) . ?
C2 C3 1.511(5) . ?
C3 C4 1.511(6) . ?
C5 C6 1.374(5) . ?
C5 C10 1.403(5) . ?
C6 C7 1.404(5) . ?
C6 C11 1.503(5) . ?
C7 C8 1.386(6) . ?
C8 C9 1.364(6) . ?
C8 C12 1.517(6) . ?
C9 C10 1.386(5) . ?
C10 C13 1.498(6) . ?
C14 C15 1.400(4) . ?
C14 C18 1.392(5) . ?
C15 C16 1.384(4) . ?
C15 C19 1.508(4) . ?
C17 C18 1.384(5) . ?
C18 C21 1.516(5) . ?
C22 C23 1.369(5) . ?
C22 C27 1.398(5) . ?
C23 C24 1.387(6) . ?
C24 C25 1.364(7) . ?
C25 C26 1.370(6) . ?
C26 C27 1.392(5) . ?
C28 C29 1.384(5) . ?
C28 C33 1.385(5) . ?
C29 C30 1.392(5) . ?
C30 C31 1.377(7) . ?
C31 C32 1.379(6) . ?
C32 C33 1.396(5) . ?
C34 C35 1.389(4) . ?
C34 C39 1.380(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.360(6) . ?
C37 C38 1.369(6) . ?
C38 C39 1.390(5) . ?

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
C22 Sn1 Cu1 115.75(9) . . ?
C28 Sn1 Cu1 118.41(8) . . ?
C28 Sn1 C22 100.28(12) . . ?
C28 Sn1 C34 101.88(12) . . ?
C34 Sn1 Cu1 113.03(8) . . ?
C34 Sn1 C22 105.58(12) . . ?
C1 Cu1 Sn1 172.87(10) . . ?
C1 N1 C2 123.8(3) . . ?
C1 N1 C14 117.0(2) . . ?
C14 N1 C2 119.1(2) . . ?
C1 N2 C4 124.9(3) . . ?
C1 N2 C5 115.7(3) . . ?
C5 N2 C4 119.3(3) . . ?
C16 C00G C17 118.2(3) . . ?
C16 C00G C20 120.9(3) . . ?
C17 C00G C20 120.9(3) . . ?
N1 C1 Cu1 124.3(2) . . ?
N1 C1 N2 118.5(3) . . ?
N2 C1 Cu1 117.1(2) . . ?
N1 C2 C3 109.2(3) . . ?
C2 C3 C4 110.1(3) . . ?
N2 C4 C3 108.9(3) . . ?
C6 C5 N2 120.6(3) . . ?
C6 C5 C10 121.4(3) . . ?
C10 C5 N2 117.8(3) . . ?
C5 C6 C7 118.0(4) . . ?
C5 C6 C11 121.3(4) . . ?
C7 C6 C11 120.5(4) . . ?
C8 C7 C6 121.7(4) . . ?
C7 C8 C12 120.6(5) . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C12 120.9(5) . . ?
C8 C9 C10 122.3(4) . . ?
C5 C10 C13 120.8(3) . . ?
C9 C10 C5 118.1(4) . . ?
C9 C10 C13 120.9(4) . . ?
C15 C14 N1 119.1(3) . . ?
C18 C14 N1 119.3(3) . . ?
C18 C14 C15 121.6(3) . . ?
C14 C15 C19 122.2(3) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 C19 120.2(3) . . ?
C00G C16 C15 122.6(3) . . ?
C18 C17 C00G 121.7(3) . . ?
C14 C18 C21 121.2(3) . . ?
C17 C18 C14 118.4(3) . . ?
C17 C18 C21 120.3(3) . . ?
C23 C22 Sn1 120.0(3) . . ?
C23 C22 C27 116.8(3) . . ?
C27 C22 Sn1 123.1(3) . . ?
C22 C23 C24 122.9(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 119.4(4) . . ?
C25 C26 C27 120.9(4) . . ?
C26 C27 C22 120.5(4) . . ?
C29 C28 Sn1 120.2(3) . . ?
C29 C28 C33 117.4(3) . . ?
C33 C28 Sn1 122.3(3) . . ?
C28 C29 C30 121.9(4) . . ?
C31 C30 C29 119.3(4) . . ?
C30 C31 C32 120.5(4) . . ?
C31 C32 C33 119.1(4) . . ?
C28 C33 C32 121.8(4) . . ?
C35 C34 Sn1 124.9(3) . . ?
C39 C34 Sn1 118.6(2) . . ?
C39 C34 C35 116.5(3) . . ?
C34 C35 C36 121.7(4) . . ?
C37 C36 C35 119.9(4) . . ?
C36 C37 C38 120.2(4) . . ?
C37 C38 C39 119.4(4) . . ?
C34 C39 C38 122.2(3) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e21djl02
_database_code_depnum_ccdc_archive 'CCDC 2109092'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H55 Cu N2 Sn'
_chemical_formula_sum            'C46 H55 Cu N2 Sn'
_chemical_formula_weight         818.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Colourless blocks'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   11.9889(3)
_cell_length_b                   17.2083(4)
_cell_length_c                   20.1914(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4165.66(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18290
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.6240
_cell_measurement_theta_min      3.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82382
_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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.117
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41049
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.391
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                10156
_reflns_number_total             11265
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 4110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         11265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.061
_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)+(0.0346P)²+0.2655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 ?
;
_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), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47642(2) 0.51043(2) 0.46119(2) 0.02648(6) Uani 1 1 d . . . . .
Cu1 Cu 0.40404(3) 0.47770(2) 0.57250(2) 0.02463(9) Uani 1 1 d . . . . .
N1 N 0.4191(2) 0.41415(14) 0.70115(12) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.2847(2) 0.50863(14) 0.69437(11) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.3613(3) 0.46508(16) 0.66422(14) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.4097(3) 0.40518(19) 0.77375(15) 0.0319(7) Uani 1 1 d . . . . .
H2A H 0.4825 0.3943 0.7925 0.038 Uiso 1 1 calc R . . . .
H2B H 0.3607 0.3619 0.7840 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3632(3) 0.4793(2) 0.80347(15) 0.0327(7) Uani 1 1 d . . . . .
H3A H 0.4188 0.5201 0.8010 0.039 Uiso 1 1 calc R . . . .
H3B H 0.3451 0.4708 0.8497 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2586(3) 0.5040(2) 0.76579(14) 0.0300(7) Uani 1 1 d . . . . .
H4A H 0.1995 0.4665 0.7731 0.036 Uiso 1 1 calc R . . . .
H4B H 0.2334 0.5542 0.7816 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4994(3) 0.36737(17) 0.66586(14) 0.0248(7) Uani 1 1 d . . . . .
C6 C 0.6067(3) 0.39752(18) 0.65615(17) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.6805(3) 0.3540(2) 0.6179(2) 0.0405(9) Uani 1 1 d . . . . .
H7 H 0.7517 0.3730 0.6095 0.049 Uiso 1 1 calc R . . . .
C8 C 0.6486(4) 0.2822(3) 0.5923(2) 0.0496(11) Uani 1 1 d . . . . .
H8 H 0.6987 0.2538 0.5669 0.060 Uiso 1 1 calc R . . . .
C9 C 0.5436(4) 0.2531(2) 0.6041(2) 0.0434(10) Uani 1 1 d . . . . .
H9 H 0.5242 0.2047 0.5871 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4661(3) 0.29482(18) 0.64105(17) 0.0323(7) Uani 1 1 d . . . . .
C11 C 0.6439(3) 0.47538(19) 0.68598(18) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.5767 0.5020 0.7018 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7193(4) 0.4620(2) 0.74583(19) 0.0441(9) Uani 1 1 d . . . . .
H12A H 0.6784 0.4352 0.7797 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.7447 0.5111 0.7626 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.7824 0.4312 0.7328 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.6996(4) 0.5283(2) 0.6355(2) 0.0495(11) Uani 1 1 d . . . . .
H13A H 0.7672 0.5046 0.6201 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.7166 0.5774 0.6559 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.6501 0.5365 0.5988 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.3502(4) 0.2621(2) 0.6522(2) 0.0404(9) Uani 1 1 d . . . . .
H14 H 0.3077 0.3006 0.6776 0.048 Uiso 1 1 calc R . . . .
C15 C 0.2898(4) 0.2493(3) 0.5865(2) 0.0582(12) Uani 1 1 d . . . . .
H15A H 0.2879 0.2971 0.5620 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.2149 0.2322 0.5949 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.3285 0.2105 0.5612 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.3529(5) 0.1872(2) 0.6923(2) 0.0568(12) Uani 1 1 d . . . . .
H16A H 0.3920 0.1479 0.6678 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.2780 0.1702 0.7008 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.3904 0.1963 0.7336 0.085 Uiso 1 1 calc GR . . . .
C17 C 0.2142(3) 0.55828(17) 0.65455(15) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.1237(3) 0.52567(19) 0.62078(16) 0.0266(7) Uani 1 1 d . . . . .
C19 C 0.0511(3) 0.5759(2) 0.58767(17) 0.0318(7) Uani 1 1 d . . . . .
H19 H -0.0100 0.5557 0.5651 0.038 Uiso 1 1 calc R . . . .
C20 C 0.0692(3) 0.6550(2) 0.58811(17) 0.0328(8) Uani 1 1 d . . . . .
H20 H 0.0187 0.6879 0.5672 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1617(3) 0.68568(19) 0.61934(17) 0.0318(7) Uani 1 1 d . . . . .
H21 H 0.1743 0.7390 0.6177 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2369(3) 0.63820(18) 0.65333(15) 0.0258(6) Uani 1 1 d . . . . .
C23 C 0.1018(3) 0.43863(19) 0.61963(19) 0.0361(8) Uani 1 1 d . . . . .
H23 H 0.1695 0.4125 0.6353 0.043 Uiso 1 1 calc R . . . .
C24 C 0.0770(5) 0.4088(3) 0.5505(3) 0.0793(18) Uani 1 1 d . . . . .
H24A H 0.0047 0.4267 0.5369 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.0780 0.3530 0.5507 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.1325 0.4278 0.5203 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.0071(4) 0.4177(3) 0.6671(3) 0.0731(16) Uani 1 1 d . . . . .
H25A H 0.0270 0.4329 0.7113 0.110 Uiso 1 1 calc GR . . . .
H25B H -0.0055 0.3626 0.6658 0.110 Uiso 1 1 calc GR . . . .
H25C H -0.0596 0.4443 0.6539 0.110 Uiso 1 1 calc GR . . . .
C26 C 0.3416(3) 0.67134(19) 0.68444(18) 0.0333(8) Uani 1 1 d . . . . .
H26 H 0.3644 0.6367 0.7205 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3269(4) 0.7528(2) 0.7129(2) 0.0495(11) Uani 1 1 d . . . . .
H27A H 0.3106 0.7885 0.6777 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.3944 0.7684 0.7348 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.2666 0.7528 0.7441 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.4359(4) 0.6735(2) 0.6331(2) 0.0471(10) Uani 1 1 d . . . . .
H28A H 0.4489 0.6220 0.6165 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.5027 0.6927 0.6535 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.4151 0.7070 0.5972 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.6506(3) 0.54613(19) 0.45048(15) 0.0295(7) Uani 1 1 d . . . . .
C30 C 0.7321(3) 0.4938(2) 0.43045(17) 0.0399(8) Uani 1 1 d . . . . .
H30 H 0.7111 0.4434 0.4192 0.048 Uiso 1 1 calc R . . . .
C31 C 0.8439(3) 0.5144(3) 0.42671(19) 0.0476(9) Uani 1 1 d . . . . .
H31 H 0.8965 0.4783 0.4126 0.057 Uiso 1 1 calc R . . . .
C32 C 0.8769(4) 0.5885(3) 0.44397(18) 0.0456(10) Uani 1 1 d . . . . .
H32 H 0.9515 0.6027 0.4413 0.055 Uiso 1 1 calc R . . . .
C33 C 0.7977(4) 0.6414(2) 0.4653(2) 0.0447(9) Uani 1 1 d . . . . .
H33 H 0.8193 0.6911 0.4781 0.054 Uiso 1 1 calc R . . . .
C34 C 0.6860(3) 0.62016(19) 0.46766(19) 0.0372(8) Uani 1 1 d . . . . .
H34 H 0.6334 0.6566 0.4811 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3844(3) 0.60889(18) 0.41953(16) 0.0302(7) Uani 1 1 d . . . . .
C36 C 0.4179(3) 0.65049(19) 0.36321(18) 0.0361(8) Uani 1 1 d . . . . .
H36 H 0.4836 0.6373 0.3415 0.043 Uiso 1 1 calc R . . . .
C37 C 0.3524(4) 0.7118(2) 0.3398(2) 0.0441(10) Uani 1 1 d . . . . .
H37 H 0.3746 0.7387 0.3021 0.053 Uiso 1 1 calc R . . . .
C38 C 0.2559(4) 0.7330(2) 0.3716(2) 0.0425(10) Uani 1 1 d . . . . .
H38 H 0.2136 0.7743 0.3558 0.051 Uiso 1 1 calc R . . . .
C39 C 0.2219(4) 0.6926(2) 0.4272(2) 0.0446(9) Uani 1 1 d . . . . .
H39 H 0.1563 0.7064 0.4488 0.054 Uiso 1 1 calc R . . . .
C40 C 0.2867(3) 0.6312(2) 0.45076(18) 0.0364(8) Uani 1 1 d . . . . .
H40 H 0.2637 0.6046 0.4884 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4690(3) 0.42386(17) 0.38274(15) 0.0279(6) Uani 1 1 d . . . . .
C42 C 0.4136(4) 0.3550(2) 0.3914(2) 0.0476(11) Uani 1 1 d . . . . .
H42 H 0.3788 0.3453 0.4317 0.057 Uiso 1 1 calc R . . . .
C43 C 0.4080(4) 0.2995(2) 0.3423(2) 0.0554(12) Uani 1 1 d . . . . .
H43 H 0.3697 0.2533 0.3499 0.066 Uiso 1 1 calc R . . . .
C44 C 0.4581(3) 0.3118(2) 0.2828(2) 0.0432(10) Uani 1 1 d . . . . .
H44 H 0.4547 0.2741 0.2498 0.052 Uiso 1 1 calc R . . . .
C45 C 0.5135(3) 0.3799(2) 0.27184(17) 0.0361(8) Uani 1 1 d . . . . .
H45 H 0.5476 0.3890 0.2312 0.043 Uiso 1 1 calc R . . . .
C46 C 0.5187(3) 0.43529(19) 0.32147(15) 0.0316(7) Uani 1 1 d . . . . .
H46 H 0.5566 0.4815 0.3135 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4742(4) . ?
Sn1 C29 2.188(4) . ?
Sn1 C35 2.190(3) . ?
Sn1 C41 2.176(3) . ?
Cu1 C1 1.934(3) . ?
N1 C1 1.343(4) . ?
N1 C2 1.478(4) . ?
N1 C5 1.443(4) . ?
N2 C1 1.333(4) . ?
N2 C4 1.478(4) . ?
N2 C17 1.446(4) . ?
C2 C3 1.515(5) . ?
C3 C4 1.527(5) . ?
C5 C6 1.402(5) . ?
C5 C10 1.403(4) . ?
C6 C7 1.392(5) . ?
C6 C11 1.535(5) . ?
C7 C8 1.393(6) . ?
C8 C9 1.375(6) . ?
C9 C10 1.392(5) . ?
C10 C14 1.516(5) . ?
C11 C12 1.527(5) . ?
C11 C13 1.521(5) . ?
C14 C15 1.529(6) . ?
C14 C16 1.523(6) . ?
C17 C18 1.399(5) . ?
C17 C22 1.402(4) . ?
C18 C19 1.397(5) . ?
C18 C23 1.521(4) . ?
C19 C20 1.379(5) . ?
C20 C21 1.381(5) . ?
C21 C22 1.396(5) . ?
C22 C26 1.515(5) . ?
C23 C24 1.516(6) . ?
C23 C25 1.529(6) . ?
C26 C27 1.525(5) . ?
C26 C28 1.535(6) . ?
C29 C30 1.389(5) . ?
C29 C34 1.387(5) . ?
C30 C31 1.389(5) . ?
C31 C32 1.380(6) . ?
C32 C33 1.384(6) . ?
C33 C34 1.389(6) . ?
C35 C36 1.402(5) . ?
C35 C40 1.384(5) . ?
C36 C37 1.398(5) . ?
C37 C38 1.372(6) . ?
C38 C39 1.381(6) . ?
C39 C40 1.396(5) . ?
C41 C42 1.370(5) . ?
C41 C46 1.387(4) . ?
C42 C43 1.379(6) . ?
C43 C44 1.360(6) . ?
C44 C45 1.365(6) . ?
C45 C46 1.385(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
C29 Sn1 Cu1 119.24(8) . . ?
C29 Sn1 C35 103.04(12) . . ?
C35 Sn1 Cu1 110.39(9) . . ?
C41 Sn1 Cu1 119.40(9) . . ?
C41 Sn1 C29 99.18(13) . . ?
C41 Sn1 C35 103.26(12) . . ?
C1 Cu1 Sn1 171.27(9) . . ?
C1 N1 C2 125.4(3) . . ?
C1 N1 C5 115.7(2) . . ?
C5 N1 C2 118.8(2) . . ?
C1 N2 C4 124.1(3) . . ?
C1 N2 C17 118.8(2) . . ?
C17 N2 C4 116.8(2) . . ?
N1 C1 Cu1 118.0(2) . . ?
N2 C1 Cu1 123.8(2) . . ?
N2 C1 N1 117.9(3) . . ?
N1 C2 C3 109.4(2) . . ?
C2 C3 C4 109.8(3) . . ?
N2 C4 C3 109.1(3) . . ?
C6 C5 N1 118.4(3) . . ?
C6 C5 C10 122.7(3) . . ?
C10 C5 N1 118.9(3) . . ?
C5 C6 C11 122.3(3) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 C11 120.2(3) . . ?
C6 C7 C8 120.6(4) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 C10 121.0(3) . . ?
C5 C10 C14 122.5(3) . . ?
C9 C10 C5 117.4(4) . . ?
C9 C10 C14 120.0(3) . . ?
C12 C11 C6 110.5(3) . . ?
C13 C11 C6 112.8(3) . . ?
C13 C11 C12 111.1(3) . . ?
C10 C14 C15 111.0(4) . . ?
C10 C14 C16 112.0(4) . . ?
C16 C14 C15 110.4(3) . . ?
C18 C17 N2 119.2(3) . . ?
C18 C17 C22 122.3(3) . . ?
C22 C17 N2 118.5(3) . . ?
C17 C18 C23 122.4(3) . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 C23 119.6(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 120.4(3) . . ?
C20 C21 C22 121.3(3) . . ?
C17 C22 C26 121.5(3) . . ?
C21 C22 C17 117.2(3) . . ?
C21 C22 C26 121.2(3) . . ?
C18 C23 C25 110.6(3) . . ?
C24 C23 C18 112.4(3) . . ?
C24 C23 C25 110.5(4) . . ?
C22 C26 C27 114.0(3) . . ?
C22 C26 C28 109.9(3) . . ?
C27 C26 C28 108.5(3) . . ?
C30 C29 Sn1 121.2(3) . . ?
C34 C29 Sn1 121.7(3) . . ?
C34 C29 C30 117.0(3) . . ?
C31 C30 C29 121.9(4) . . ?
C32 C31 C30 119.9(4) . . ?
C31 C32 C33 119.4(4) . . ?
C32 C33 C34 119.9(4) . . ?
C29 C34 C33 121.9(4) . . ?
C36 C35 Sn1 124.2(3) . . ?
C40 C35 Sn1 117.8(2) . . ?
C40 C35 C36 118.0(3) . . ?
C37 C36 C35 119.9(4) . . ?
C38 C37 C36 121.0(4) . . ?
C37 C38 C39 119.7(4) . . ?
C38 C39 C40 119.6(4) . . ?
C35 C40 C39 121.7(4) . . ?
C42 C41 Sn1 121.3(3) . . ?
C42 C41 C46 116.4(3) . . ?
C46 C41 Sn1 122.3(2) . . ?
C41 C42 C43 122.1(4) . . ?
C44 C43 C42 120.4(4) . . ?
C43 C44 C45 119.4(3) . . ?
C44 C45 C46 119.8(3) . . ?
C45 C46 C41 121.9(3) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21djl05
_database_code_depnum_ccdc_archive 'CCDC 2109093'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C47 H57 Cu N2 Sn'
_chemical_formula_sum            'C47 H57 Cu N2 Sn'
_chemical_formula_weight         832.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   12.30344(5)
_cell_length_b                   16.99760(6)
_cell_length_c                   20.11837(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4207.33(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49756
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.8410
_cell_measurement_theta_min      4.2130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.086
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

#===end
