# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_8_AgBr
_database_code_depnum_ccdc_archive 'CCDC 1458375'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H44 Ag Br N2'
_chemical_formula_sum            'C37 H44 Ag Br N2'
_chemical_formula_weight         704.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0455(5)
_cell_length_b                   19.3025(8)
_cell_length_c                   16.4884(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2900(10)
_cell_angle_gamma                90.00
_cell_volume                     3434.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4381
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.66

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51750
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         32.00
_reflns_number_total             11938
_reflns_number_gt                7466
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11938
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.15405(2) 0.317243(13) 0.169255(14) 0.02625(7) Uani 1 1 d . . .
Br1 Br 0.17558(4) 0.27107(2) 0.03641(3) 0.04737(12) Uani 1 1 d . . .
C1 C -0.0199(3) 0.39638(16) 0.3725(2) 0.0262(6) Uani 1 1 d . . .
H1A H -0.1110 0.3912 0.3558 0.031 Uiso 1 1 d R . .
H1B H 0.0119 0.3721 0.4257 0.031 Uiso 1 1 d R . .
N2 N 0.0201(2) 0.36533(13) 0.29939(15) 0.0221(5) Uani 1 1 d . . .
C3 C 0.1345(3) 0.35820(15) 0.28483(18) 0.0225(6) Uani 1 1 d . . .
N4 N 0.2355(2) 0.37488(13) 0.34119(15) 0.0224(5) Uani 1 1 d . . .
C5 C 0.2451(3) 0.38760(16) 0.43106(19) 0.0254(6) Uani 1 1 d . . .
H5A H 0.3276 0.3700 0.4591 0.030 Uiso 1 1 d R . .
H5B H 0.1875 0.3537 0.4475 0.030 Uiso 1 1 d R . .
C5A C 0.2338(3) 0.46277(17) 0.4532(2) 0.0286(7) Uani 1 1 d . . .
C6 C 0.3372(3) 0.4938(2) 0.5007(2) 0.0396(9) Uani 1 1 d . . .
H6 H 0.4094 0.4667 0.5198 0.048 Uiso 1 1 calc R . .
C7 C 0.3390(4) 0.5642(2) 0.5216(3) 0.0477(11) Uani 1 1 d . . .
H7 H 0.4103 0.5839 0.5564 0.057 Uiso 1 1 calc R . .
C8 C 0.2387(4) 0.6039(2) 0.4921(2) 0.0424(9) Uani 1 1 d . . .
H8 H 0.2425 0.6522 0.5035 0.051 Uiso 1 1 calc R . .
C8A C 0.1279(4) 0.57524(18) 0.4446(2) 0.0349(8) Uani 1 1 d . . .
C9 C 0.0213(4) 0.61684(19) 0.4191(2) 0.0404(9) Uani 1 1 d . . .
H9 H 0.0264 0.6653 0.4294 0.048 Uiso 1 1 calc R . .
C10 C -0.0881(4) 0.5886(2) 0.3801(2) 0.0424(9) Uani 1 1 d . . .
H10 H -0.1590 0.6171 0.3628 0.051 Uiso 1 1 calc R . .
C11 C -0.0956(3) 0.51650(19) 0.3656(2) 0.0359(8) Uani 1 1 d . . .
H11 H -0.1736 0.4970 0.3406 0.043 Uiso 1 1 calc R . .
C11A C 0.0054(3) 0.47316(17) 0.38615(19) 0.0267(6) Uani 1 1 d . . .
C11B C 0.1226(3) 0.50196(17) 0.4265(2) 0.0276(6) Uani 1 1 d . . .
C12 C -0.0783(3) 0.33278(15) 0.23846(19) 0.0226(6) Uani 1 1 d . . .
C13 C -0.1375(3) 0.36984(17) 0.16793(19) 0.0258(6) Uani 1 1 d . . .
C14 C -0.2278(3) 0.33508(18) 0.1104(2) 0.0324(7) Uani 1 1 d . . .
H14 H -0.2685 0.3585 0.0615 0.039 Uiso 1 1 calc R . .
C15 C -0.2595(3) 0.26753(19) 0.1228(2) 0.0370(8) Uani 1 1 d . . .
H15 H -0.3213 0.2448 0.0828 0.044 Uiso 1 1 calc R . .
C16 C -0.2008(3) 0.23274(18) 0.1938(2) 0.0361(8) Uani 1 1 d . . .
H16 H -0.2229 0.1860 0.2016 0.043 Uiso 1 1 calc R . .
C17 C -0.1110(3) 0.26425(16) 0.2537(2) 0.0273(6) Uani 1 1 d . . .
C18 C -0.1082(3) 0.44488(17) 0.1525(2) 0.0282(6) Uani 1 1 d . . .
H18 H -0.0429 0.4611 0.2004 0.034 Uiso 1 1 calc R . .
C19 C -0.2231(3) 0.49082(19) 0.1473(2) 0.0372(8) Uani 1 1 d . . .
H19A H -0.2002 0.5395 0.1424 0.056 Uiso 1 1 calc R . .
H19B H -0.2559 0.4847 0.1976 0.056 Uiso 1 1 calc R . .
H19C H -0.2864 0.4776 0.0986 0.056 Uiso 1 1 calc R . .
C20 C -0.0586(4) 0.4531(2) 0.0739(2) 0.0420(9) Uani 1 1 d . . .
H20A H 0.0138 0.4231 0.0770 0.063 Uiso 1 1 calc R . .
H20B H -0.0347 0.5014 0.0683 0.063 Uiso 1 1 calc R . .
H20C H -0.1230 0.4399 0.0258 0.063 Uiso 1 1 calc R . .
C21 C -0.0517(3) 0.22528(17) 0.3320(2) 0.0307(7) Uani 1 1 d . . .
H21 H 0.0165 0.2548 0.3639 0.037 Uiso 1 1 calc R . .
C22 C -0.1460(4) 0.2132(2) 0.3873(2) 0.0391(8) Uani 1 1 d . . .
H22A H -0.1864 0.2571 0.3954 0.059 Uiso 1 1 calc R . .
H22B H -0.1030 0.1950 0.4413 0.059 Uiso 1 1 calc R . .
H22C H -0.2086 0.1797 0.3605 0.059 Uiso 1 1 calc R . .
C23 C 0.0053(4) 0.1561(2) 0.3137(3) 0.0451(9) Uani 1 1 d . . .
H23A H 0.0708 0.1647 0.2831 0.068 Uiso 1 1 calc R . .
H23B H -0.0590 0.1269 0.2803 0.068 Uiso 1 1 calc R . .
H23C H 0.0406 0.1326 0.3661 0.068 Uiso 1 1 calc R . .
C24 C 0.3533(3) 0.37075(17) 0.31494(18) 0.0252(6) Uani 1 1 d . . .
C25 C 0.4218(3) 0.30876(17) 0.3302(2) 0.0279(6) Uani 1 1 d . . .
C26 C 0.5348(3) 0.30569(18) 0.3049(2) 0.0345(8) Uani 1 1 d . . .
H26 H 0.5829 0.2646 0.3146 0.041 Uiso 1 1 calc R . .
C27 C 0.5778(3) 0.3607(2) 0.2662(2) 0.0400(8) Uani 1 1 d . . .
H27 H 0.6552 0.3577 0.2499 0.048 Uiso 1 1 calc R . .
C28 C 0.5074(3) 0.4208(2) 0.2510(2) 0.0395(8) Uani 1 1 d . . .
H28 H 0.5370 0.4585 0.2236 0.047 Uiso 1 1 calc R . .
C29 C 0.3944(3) 0.42703(18) 0.2749(2) 0.0321(7) Uani 1 1 d . . .
C30 C 0.3766(3) 0.24533(18) 0.3693(2) 0.0369(8) Uani 1 1 d . . .
H30 H 0.2942 0.2566 0.3821 0.044 Uiso 1 1 calc R . .
C31 C 0.3590(4) 0.1837(2) 0.3087(3) 0.0557(12) Uani 1 1 d . . .
H31A H 0.3058 0.1977 0.2558 0.084 Uiso 1 1 calc R . .
H31B H 0.3202 0.1452 0.3324 0.084 Uiso 1 1 calc R . .
H31C H 0.4398 0.1690 0.2993 0.084 Uiso 1 1 calc R . .
C32 C 0.4658(4) 0.2261(3) 0.4511(3) 0.0558(12) Uani 1 1 d . . .
H32A H 0.4744 0.2655 0.4894 0.084 Uiso 1 1 calc R . .
H32B H 0.5471 0.2143 0.4400 0.084 Uiso 1 1 calc R . .
H32C H 0.4329 0.1861 0.4761 0.084 Uiso 1 1 calc R . .
C33 C 0.3203(3) 0.4937(2) 0.2537(3) 0.0420(9) Uani 1 1 d . . .
H33 H 0.2434 0.4901 0.2764 0.050 Uiso 1 1 calc R . .
C34 C 0.3935(4) 0.5564(2) 0.2930(3) 0.0547(11) Uani 1 1 d . . .
H34A H 0.4128 0.5512 0.3535 0.082 Uiso 1 1 calc R . .
H34B H 0.3441 0.5985 0.2779 0.082 Uiso 1 1 calc R . .
H34C H 0.4706 0.5600 0.2730 0.082 Uiso 1 1 calc R . .
C35 C 0.2812(4) 0.5022(2) 0.1580(3) 0.0581(12) Uani 1 1 d . . .
H35A H 0.2339 0.4614 0.1341 0.087 Uiso 1 1 calc R . .
H35B H 0.3553 0.5069 0.1347 0.087 Uiso 1 1 calc R . .
H35C H 0.2296 0.5437 0.1449 0.087 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
Ag1 C3 2.116(3) . ?
Ag1 Br1 2.4229(4) . ?
C1 N2 1.495(4) . ?
C1 C11A 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9901 . ?
N2 C3 1.343(4) . ?
N2 C12 1.456(4) . ?
C3 N4 1.331(4) . ?
N4 C24 1.459(4) . ?
N4 C5 1.483(4) . ?
C5 C5A 1.508(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5A C6 1.377(5) . ?
C5A C11B 1.430(5) . ?
C6 C7 1.401(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.349(6) . ?
C7 H7 0.9500 . ?
C8 C8A 1.418(5) . ?
C8 H8 0.9500 . ?
C8A C9 1.413(5) . ?
C8A C11B 1.444(5) . ?
C9 C10 1.356(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(5) . ?
C10 H10 0.9500 . ?
C11 C11A 1.378(5) . ?
C11 H11 0.9500 . ?
C11A C11B 1.435(5) . ?
C12 C13 1.403(4) . ?
C12 C17 1.408(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.517(4) . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C21 1.518(5) . ?
C18 C20 1.518(5) . ?
C18 C19 1.535(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.533(5) . ?
C21 C22 1.541(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.396(5) . ?
C24 C25 1.409(4) . ?
C25 C26 1.399(4) . ?
C25 C30 1.517(5) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C33 1.526(5) . ?
C30 C32 1.537(6) . ?
C30 C31 1.539(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.522(6) . ?
C33 C35 1.552(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C3 Ag1 Br1 179.58(9) . . ?
N2 C1 C11A 115.8(2) . . ?
N2 C1 H1A 101.2 . . ?
C11A C1 H1A 106.5 . . ?
N2 C1 H1B 114.5 . . ?
C11A C1 H1B 108.1 . . ?
H1A C1 H1B 110.3 . . ?
C3 N2 C12 115.1(2) . . ?
C3 N2 C1 129.5(3) . . ?
C12 N2 C1 115.1(2) . . ?
N4 C3 N2 122.1(3) . . ?
N4 C3 Ag1 119.2(2) . . ?
N2 C3 Ag1 118.7(2) . . ?
C3 N4 C24 116.6(2) . . ?
C3 N4 C5 127.5(2) . . ?
C24 N4 C5 115.3(2) . . ?
N4 C5 C5A 114.2(3) . . ?
N4 C5 H5A 105.8 . . ?
C5A C5 H5A 109.4 . . ?
N4 C5 H5B 104.5 . . ?
C5A C5 H5B 118.5 . . ?
H5A C5 H5B 103.1 . . ?
C6 C5A C11B 119.9(3) . . ?
C6 C5A C5 117.1(3) . . ?
C11B C5A C5 123.0(3) . . ?
C5A C6 C7 121.9(4) . . ?
C5A C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C8A 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C8A C8 H8 119.2 . . ?
C9 C8A C8 120.6(3) . . ?
C9 C8A C11B 120.0(3) . . ?
C8 C8A C11B 119.3(3) . . ?
C10 C9 C8A 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8A C9 H9 119.5 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11A C11 C10 122.8(4) . . ?
C11A C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C11A C11B 118.8(3) . . ?
C11 C11A C1 116.3(3) . . ?
C11B C11A C1 124.6(3) . . ?
C5A C11B C11A 124.7(3) . . ?
C5A C11B C8A 117.4(3) . . ?
C11A C11B C8A 117.9(3) . . ?
C13 C12 C17 122.3(3) . . ?
C13 C12 N2 120.0(3) . . ?
C17 C12 N2 117.7(3) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 C18 119.5(3) . . ?
C12 C13 C18 123.2(3) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 117.3(3) . . ?
C16 C17 C21 120.3(3) . . ?
C12 C17 C21 122.4(3) . . ?
C13 C18 C20 111.8(3) . . ?
C13 C18 C19 110.9(3) . . ?
C20 C18 C19 109.6(3) . . ?
C13 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 112.6(3) . . ?
C17 C21 C22 110.8(3) . . ?
C23 C21 C22 110.0(3) . . ?
C17 C21 H21 107.7 . . ?
C23 C21 H21 107.7 . . ?
C22 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 122.0(3) . . ?
C29 C24 N4 119.9(3) . . ?
C25 C24 N4 118.2(3) . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C30 119.2(3) . . ?
C24 C25 C30 123.3(3) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 117.9(3) . . ?
C28 C29 C33 118.5(3) . . ?
C24 C29 C33 123.5(3) . . ?
C25 C30 C32 111.1(3) . . ?
C25 C30 C31 110.8(3) . . ?
C32 C30 C31 110.6(3) . . ?
C25 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C31 C30 H30 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 111.3(3) . . ?
C34 C33 C35 110.9(3) . . ?
C29 C33 C35 110.0(3) . . ?
C34 C33 H33 108.2 . . ?
C29 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C11A C1 N2 C3 64.3(4) . . . . ?
C11A C1 N2 C12 -121.6(3) . . . . ?
C12 N2 C3 N4 -168.8(3) . . . . ?
C1 N2 C3 N4 5.3(5) . . . . ?
C12 N2 C3 Ag1 10.0(3) . . . . ?
C1 N2 C3 Ag1 -175.9(2) . . . . ?
N2 C3 N4 C24 -174.5(3) . . . . ?
Ag1 C3 N4 C24 6.7(4) . . . . ?
N2 C3 N4 C5 15.0(5) . . . . ?
Ag1 C3 N4 C5 -163.8(2) . . . . ?
C3 N4 C5 C5A -94.2(4) . . . . ?
C24 N4 C5 C5A 95.2(3) . . . . ?
N4 C5 C5A C6 -113.8(3) . . . . ?
N4 C5 C5A C11B 65.5(4) . . . . ?
C11B C5A C6 C7 -2.4(5) . . . . ?
C5 C5A C6 C7 176.9(3) . . . . ?
C5A C6 C7 C8 -2.7(6) . . . . ?
C6 C7 C8 C8A 4.2(6) . . . . ?
C7 C8 C8A C9 175.7(3) . . . . ?
C7 C8 C8A C11B -0.7(5) . . . . ?
C8 C8A C9 C10 -174.0(3) . . . . ?
C11B C8A C9 C10 2.3(5) . . . . ?
C8A C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C11A -2.9(5) . . . . ?
C10 C11 C11A C11B 2.1(5) . . . . ?
C10 C11 C11A C1 175.5(3) . . . . ?
N2 C1 C11A C11 105.5(3) . . . . ?
N2 C1 C11A C11B -81.5(4) . . . . ?
C6 C5A C11B C11A -171.7(3) . . . . ?
C5 C5A C11B C11A 9.0(5) . . . . ?
C6 C5A C11B C8A 5.7(5) . . . . ?
C5 C5A C11B C8A -173.6(3) . . . . ?
C11 C11A C11B C5A 178.2(3) . . . . ?
C1 C11A C11B C5A 5.3(5) . . . . ?
C11 C11A C11B C8A 0.9(4) . . . . ?
C1 C11A C11B C8A -172.0(3) . . . . ?
C9 C8A C11B C5A 179.4(3) . . . . ?
C8 C8A C11B C5A -4.2(4) . . . . ?
C9 C8A C11B C11A -3.0(4) . . . . ?
C8 C8A C11B C11A 173.3(3) . . . . ?
C3 N2 C12 C13 -88.7(3) . . . . ?
C1 N2 C12 C13 96.3(3) . . . . ?
C3 N2 C12 C17 91.8(3) . . . . ?
C1 N2 C12 C17 -83.2(3) . . . . ?
C17 C12 C13 C14 -2.8(4) . . . . ?
N2 C12 C13 C14 177.8(3) . . . . ?
C17 C12 C13 C18 176.8(3) . . . . ?
N2 C12 C13 C18 -2.6(4) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C18 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C12 -2.0(5) . . . . ?
C15 C16 C17 C21 178.0(3) . . . . ?
C13 C12 C17 C16 3.2(4) . . . . ?
N2 C12 C17 C16 -177.4(3) . . . . ?
C13 C12 C17 C21 -176.8(3) . . . . ?
N2 C12 C17 C21 2.7(4) . . . . ?
C14 C13 C18 C20 -62.1(4) . . . . ?
C12 C13 C18 C20 118.3(3) . . . . ?
C14 C13 C18 C19 60.6(4) . . . . ?
C12 C13 C18 C19 -119.0(3) . . . . ?
C16 C17 C21 C23 55.2(4) . . . . ?
C12 C17 C21 C23 -124.8(3) . . . . ?
C16 C17 C21 C22 -68.5(4) . . . . ?
C12 C17 C21 C22 111.5(3) . . . . ?
C3 N4 C24 C29 85.8(4) . . . . ?
C5 N4 C24 C29 -102.5(3) . . . . ?
C3 N4 C24 C25 -93.4(3) . . . . ?
C5 N4 C24 C25 78.3(3) . . . . ?
C29 C24 C25 C26 1.0(5) . . . . ?
N4 C24 C25 C26 -179.8(3) . . . . ?
C29 C24 C25 C30 -176.6(3) . . . . ?
N4 C24 C25 C30 2.6(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C30 C25 C26 C27 177.4(3) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C27 C28 C29 C24 0.0(6) . . . . ?
C27 C28 C29 C33 -178.1(4) . . . . ?
C25 C24 C29 C28 -0.8(5) . . . . ?
N4 C24 C29 C28 180.0(3) . . . . ?
C25 C24 C29 C33 177.1(3) . . . . ?
N4 C24 C29 C33 -2.1(5) . . . . ?
C26 C25 C30 C32 63.0(4) . . . . ?
C24 C25 C30 C32 -119.5(4) . . . . ?
C26 C25 C30 C31 -60.4(4) . . . . ?
C24 C25 C30 C31 117.1(4) . . . . ?
C28 C29 C33 C34 -59.9(5) . . . . ?
C24 C29 C33 C34 122.2(4) . . . . ?
C28 C29 C33 C35 63.4(5) . . . . ?
C24 C29 C33 C35 -114.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.799
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_8H_Br
_database_code_depnum_ccdc_archive 'CCDC 1458374'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H45 Br N2, 0.75(H2 O)'
_chemical_formula_sum            'C37 H46.50 Br N2 O0.75'
_chemical_formula_weight         611.17

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1858(4)
_cell_length_b                   19.2430(7)
_cell_length_c                   15.5488(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.7020(10)
_cell_angle_gamma                90
_cell_volume                     3264.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6813
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.21

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1294
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43057
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9942
_reflns_number_gt                6696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.7356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9942
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84703(2) 0.26591(2) 0.42181(2) 0.03852(8) Uani 1 1 d . . . . .
C1 C 1.01900(19) 0.38437(12) 0.12234(14) 0.0287(4) Uani 1 1 d . . . . .
H1A H 1.1097 0.3840 0.1347 0.034 Uiso 1 1 d R U . . .
H1B H 0.9880 0.3577 0.0675 0.034 Uiso 1 1 d R U . . .
N2 N 0.98362(15) 0.34907(9) 0.19859(11) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.87144(18) 0.34013(10) 0.21065(13) 0.0250(4) Uani 1 1 d . . . . .
H3 H 0.8641 0.3189 0.2680 0.030 Uiso 1 1 d R U . . .
N4 N 0.76791(15) 0.35403(9) 0.15446(11) 0.0258(3) Uani 1 1 d . . . . .
C5 C 0.75533(19) 0.37097(11) 0.05957(13) 0.0285(4) Uani 1 1 d . . . . .
H5A H 0.6709 0.3568 0.0309 0.034 Uiso 1 1 d R U . . .
H5B H 0.8106 0.3404 0.0349 0.034 Uiso 1 1 d R U . . .
C5A C 0.76238(19) 0.44743(11) 0.04115(13) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.6588(2) 0.47812(13) -0.00801(15) 0.0354(5) Uani 1 1 d . . . . .
H6 H 0.5891 0.4500 -0.0305 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6527(2) 0.54993(14) -0.02621(17) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.5807 0.5696 -0.0618 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7502(2) 0.59032(13) 0.00746(16) 0.0391(6) Uani 1 1 d . . . . .
H8 H 0.7447 0.6390 -0.0025 0.047 Uiso 1 1 calc R U . . .
C8A C 0.8615(2) 0.56184(12) 0.05769(14) 0.0321(5) Uani 1 1 d . . . . .
C9 C 0.9635(2) 0.60572(13) 0.08757(15) 0.0380(5) Uani 1 1 d . . . . .
H9 H 0.9548 0.6546 0.0799 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0739(2) 0.57852(13) 0.12709(14) 0.0382(5) Uani 1 1 d . . . . .
H10 H 1.1423 0.6082 0.1470 0.046 Uiso 1 1 calc R U . . .
C11 C 1.0864(2) 0.50606(13) 0.13843(14) 0.0344(5) Uani 1 1 d . . . . .
H11 H 1.1647 0.4875 0.1644 0.041 Uiso 1 1 calc R U . . .
C11A C 0.9887(2) 0.46110(12) 0.11314(13) 0.0293(4) Uani 1 1 d . . . . .
C11B C 0.8703(2) 0.48857(11) 0.07235(13) 0.0281(4) Uani 1 1 d . . . . .
C12 C 1.08294(17) 0.31574(11) 0.26168(13) 0.0238(4) Uani 1 1 d . . . . .
C13 C 1.11460(19) 0.24774(10) 0.24329(14) 0.0254(4) Uani 1 1 d . . . . .
C14 C 1.20878(19) 0.21622(11) 0.30454(15) 0.0290(4) Uani 1 1 d . . . . .
H14 H 1.2316 0.1698 0.2951 0.035 Uiso 1 1 calc R U . . .
C15 C 1.2696(2) 0.25167(11) 0.37901(15) 0.0296(5) Uani 1 1 d . . . . .
H15 H 1.3331 0.2293 0.4203 0.036 Uiso 1 1 calc R U . . .
C16 C 1.2383(2) 0.31949(12) 0.39331(14) 0.0300(4) Uani 1 1 d . . . . .
H16 H 1.2817 0.3434 0.4441 0.036 Uiso 1 1 calc R U . . .
C17 C 1.14470(19) 0.35337(11) 0.33514(13) 0.0270(4) Uani 1 1 d . . . . .
C18 C 1.0568(2) 0.21111(12) 0.15786(14) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.9812 0.2374 0.1297 0.035 Uiso 1 1 calc R U . . .
C19 C 1.1444(2) 0.21336(14) 0.09485(16) 0.0383(5) Uani 1 1 d . . . . .
H19A H 1.1723 0.2612 0.0901 0.057 Uiso 1 1 calc R U . . .
H19B H 1.1018 0.1968 0.0365 0.057 Uiso 1 1 calc R U . . .
H19C H 1.2153 0.1835 0.1176 0.057 Uiso 1 1 calc R U . . .
C20 C 1.0195(3) 0.13607(13) 0.17043(17) 0.0439(6) Uani 1 1 d . . . . .
H20A H 0.9677 0.1347 0.2137 0.066 Uiso 1 1 calc R U . . .
H20B H 1.0931 0.1079 0.1916 0.066 Uiso 1 1 calc R U . . .
H20C H 0.9739 0.1175 0.1140 0.066 Uiso 1 1 calc R U . . .
C21 C 1.1137(2) 0.42886(11) 0.35152(14) 0.0316(5) Uani 1 1 d . . . . .
H21 H 1.0559 0.4463 0.2974 0.038 Uiso 1 1 calc R U . . .
C22 C 1.0498(3) 0.43423(14) 0.42814(17) 0.0444(6) Uani 1 1 d . . . . .
H22A H 0.9808 0.4016 0.4190 0.067 Uiso 1 1 calc R U . . .
H22B H 1.0194 0.4817 0.4315 0.067 Uiso 1 1 calc R U . . .
H22C H 1.1080 0.4228 0.4832 0.067 Uiso 1 1 calc R U . . .
C23 C 1.2286(3) 0.47558(13) 0.36830(19) 0.0448(6) Uani 1 1 d . . . . .
H23A H 1.2689 0.4718 0.3185 0.067 Uiso 1 1 calc R U . . .
H23B H 1.2854 0.4607 0.4225 0.067 Uiso 1 1 calc R U . . .
H23C H 1.2046 0.5240 0.3745 0.067 Uiso 1 1 calc R U . . .
C24 C 0.65262(18) 0.34539(12) 0.18326(14) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.6117(2) 0.39828(13) 0.23070(15) 0.0329(5) Uani 1 1 d . . . . .
C26 C 0.4960(2) 0.38889(15) 0.25008(16) 0.0413(6) Uani 1 1 d . . . . .
H26 H 0.4644 0.4237 0.2824 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4275(2) 0.33032(15) 0.22323(18) 0.0448(6) Uani 1 1 d . . . . .
H27 H 0.3484 0.3258 0.2358 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4722(2) 0.27803(13) 0.1783(2) 0.0445(6) Uani 1 1 d . . . . .
H28 H 0.4242 0.2376 0.1611 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5871(2) 0.28392(12) 0.15796(17) 0.0351(5) Uani 1 1 d . . . . .
C30 C 0.6842(2) 0.46356(13) 0.26329(16) 0.0375(5) Uani 1 1 d . . . . .
H30 H 0.7644 0.4608 0.2450 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6186(3) 0.52916(14) 0.22311(18) 0.0457(6) Uani 1 1 d . . . . .
H31A H 0.6112 0.5286 0.1591 0.069 Uiso 1 1 calc R U . . .
H31B H 0.6657 0.5701 0.2484 0.069 Uiso 1 1 calc R U . . .
H31C H 0.5367 0.5310 0.2359 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7110(3) 0.46648(17) 0.36433(18) 0.0538(7) Uani 1 1 d . . . . .
H32A H 0.7511 0.4233 0.3886 0.081 Uiso 1 1 calc R U . . .
H32B H 0.6340 0.4721 0.3838 0.081 Uiso 1 1 calc R U . . .
H32C H 0.7650 0.5060 0.3851 0.081 Uiso 1 1 calc R U . . .
C33 C 0.6417(2) 0.22300(13) 0.1164(2) 0.0444(6) Uani 1 1 d . . . . .
H33 H 0.7125 0.2409 0.0932 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6911(4) 0.17001(17) 0.1890(3) 0.0826(12) Uani 1 1 d . . . . .
H34A H 0.7318 0.1321 0.1646 0.124 Uiso 1 1 calc R U . . .
H34B H 0.6230 0.1513 0.2122 0.124 Uiso 1 1 calc R U . . .
H34C H 0.7500 0.1928 0.2367 0.124 Uiso 1 1 calc R U . . .
C35 C 0.5535(3) 0.1885(2) 0.0413(3) 0.0753(11) Uani 1 1 d . . . . .
H35A H 0.5280 0.2218 -0.0068 0.113 Uiso 1 1 calc R U . . .
H35B H 0.4814 0.1723 0.0618 0.113 Uiso 1 1 calc R U . . .
H35C H 0.5937 0.1487 0.0202 0.113 Uiso 1 1 calc R U . . .
O1 O 0.5707(3) 0.18866(19) 0.3801(2) 0.0751(9) Uani 0.75 1 d . . P . .
H1C H 0.6485 0.2119 0.3976 0.113 Uiso 0.75 1 d R U P . .
H1D H 0.5263 0.2118 0.3302 0.113 Uiso 0.75 1 d R U P . .


_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
C1 N2 1.493(3) . ?
C1 C11A 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9901 . ?
N2 C3 1.320(3) . ?
N2 C12 1.459(2) . ?
C3 N4 1.316(3) . ?
C3 H3 1.0002 . ?
N4 C24 1.465(3) . ?
N4 C5 1.487(3) . ?
C5 C5A 1.504(3) . ?
C5 H5A 0.9898 . ?
C5 H5B 0.9903 . ?
C5A C6 1.373(3) . ?
C5A C11B 1.436(3) . ?
C6 C7 1.409(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.348(4) . ?
C7 H7 0.9500 . ?
C8 C8A 1.425(3) . ?
C8 H8 0.9500 . ?
C8A C9 1.414(3) . ?
C8A C11B 1.428(3) . ?
C9 C10 1.357(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(3) . ?
C10 H10 0.9500 . ?
C11 C11A 1.381(3) . ?
C11 H11 0.9500 . ?
C11A C11B 1.438(3) . ?
C12 C17 1.400(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.394(3) . ?
C13 C18 1.517(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.528(3) . ?
C18 C20 1.527(3) . ?
C18 C19 1.531(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.522(3) . ?
C21 C23 1.543(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.392(3) . ?
C24 C29 1.401(3) . ?
C25 C26 1.404(3) . ?
C25 C30 1.520(3) . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 C33 1.529(4) . ?
C30 C31 1.523(4) . ?
C30 C32 1.534(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.507(4) . ?
C33 C34 1.532(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1 H1C 0.9633 . ?
O1 H1D 0.9359 . ?

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
N2 C1 C11A 115.19(17) . . ?
N2 C1 H1A 106.4 . . ?
C11A C1 H1A 102.9 . . ?
N2 C1 H1B 110.2 . . ?
C11A C1 H1B 113.2 . . ?
H1A C1 H1B 108.3 . . ?
C3 N2 C12 117.02(16) . . ?
C3 N2 C1 126.74(17) . . ?
C12 N2 C1 115.99(15) . . ?
N4 C3 N2 127.19(19) . . ?
N4 C3 H3 116.2 . . ?
N2 C3 H3 116.6 . . ?
C3 N4 C24 118.65(17) . . ?
C3 N4 C5 125.51(17) . . ?
C24 N4 C5 115.51(16) . . ?
N4 C5 C5A 113.94(17) . . ?
N4 C5 H5A 105.1 . . ?
C5A C5 H5A 105.6 . . ?
N4 C5 H5B 108.9 . . ?
C5A C5 H5B 116.4 . . ?
H5A C5 H5B 106.1 . . ?
C6 C5A C11B 119.7(2) . . ?
C6 C5A C5 117.0(2) . . ?
C11B C5A C5 123.39(19) . . ?
C5A C6 C7 122.1(2) . . ?
C5A C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C8A 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C8A C8 H8 119.1 . . ?
C9 C8A C8 119.7(2) . . ?
C9 C8A C11B 121.0(2) . . ?
C8 C8A C11B 119.2(2) . . ?
C10 C9 C8A 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8A C9 H9 119.8 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C11A C11 C10 122.3(2) . . ?
C11A C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C11A C11B 119.3(2) . . ?
C11 C11A C1 115.9(2) . . ?
C11B C11A C1 124.41(19) . . ?
C8A C11B C5A 117.8(2) . . ?
C8A C11B C11A 117.2(2) . . ?
C5A C11B C11A 124.8(2) . . ?
C17 C12 C13 123.23(18) . . ?
C17 C12 N2 119.18(18) . . ?
C13 C12 N2 117.55(18) . . ?
C14 C13 C12 116.99(19) . . ?
C14 C13 C18 120.56(19) . . ?
C12 C13 C18 122.30(19) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 117.09(19) . . ?
C16 C17 C21 120.31(19) . . ?
C12 C17 C21 122.59(18) . . ?
C13 C18 C20 113.76(18) . . ?
C13 C18 C19 109.74(17) . . ?
C20 C18 C19 109.9(2) . . ?
C13 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C17 110.97(19) . . ?
C22 C21 C23 110.2(2) . . ?
C17 C21 C23 111.78(19) . . ?
C22 C21 H21 107.9 . . ?
C17 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 123.6(2) . . ?
C25 C24 N4 119.56(19) . . ?
C29 C24 N4 116.8(2) . . ?
C24 C25 C26 116.5(2) . . ?
C24 C25 C30 124.55(19) . . ?
C26 C25 C30 119.0(2) . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 117.1(2) . . ?
C28 C29 C33 120.5(2) . . ?
C24 C29 C33 122.2(2) . . ?
C25 C30 C31 112.0(2) . . ?
C25 C30 C32 110.0(2) . . ?
C31 C30 C32 111.0(2) . . ?
C25 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C29 114.3(2) . . ?
C35 C33 C34 110.2(3) . . ?
C29 C33 C34 108.1(3) . . ?
C35 C33 H33 108.0 . . ?
C29 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H1C O1 H1D 107.2 . . ?

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
C11A C1 N2 C3 64.4(3) . . . . ?
C11A C1 N2 C12 -121.66(19) . . . . ?
C12 N2 C3 N4 -166.5(2) . . . . ?
C1 N2 C3 N4 7.4(3) . . . . ?
N2 C3 N4 C24 -175.3(2) . . . . ?
N2 C3 N4 C5 11.7(3) . . . . ?
C3 N4 C5 C5A -91.1(2) . . . . ?
C24 N4 C5 C5A 95.6(2) . . . . ?
N4 C5 C5A C6 -115.2(2) . . . . ?
N4 C5 C5A C11B 64.6(3) . . . . ?
C11B C5A C6 C7 -2.7(3) . . . . ?
C5 C5A C6 C7 177.2(2) . . . . ?
C5A C6 C7 C8 -1.8(4) . . . . ?
C6 C7 C8 C8A 2.9(4) . . . . ?
C7 C8 C8A C9 176.5(2) . . . . ?
C7 C8 C8A C11B 0.4(3) . . . . ?
C8 C8A C9 C10 -172.8(2) . . . . ?
C11B C8A C9 C10 3.3(3) . . . . ?
C8A C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C11A -2.1(3) . . . . ?
C10 C11 C11A C11B 1.1(3) . . . . ?
C10 C11 C11A C1 174.86(19) . . . . ?
N2 C1 C11A C11 104.5(2) . . . . ?
N2 C1 C11A C11B -82.1(2) . . . . ?
C9 C8A C11B C5A 179.20(19) . . . . ?
C8 C8A C11B C5A -4.7(3) . . . . ?
C9 C8A C11B C11A -4.1(3) . . . . ?
C8 C8A C11B C11A 171.99(19) . . . . ?
C6 C5A C11B C8A 5.8(3) . . . . ?
C5 C5A C11B C8A -174.01(19) . . . . ?
C6 C5A C11B C11A -170.6(2) . . . . ?
C5 C5A C11B C11A 9.6(3) . . . . ?
C11 C11A C11B C8A 1.9(3) . . . . ?
C1 C11A C11B C8A -171.24(19) . . . . ?
C11 C11A C11B C5A 178.4(2) . . . . ?
C1 C11A C11B C5A 5.2(3) . . . . ?
C3 N2 C12 C17 -93.2(2) . . . . ?
C1 N2 C12 C17 92.2(2) . . . . ?
C3 N2 C12 C13 89.1(2) . . . . ?
C1 N2 C12 C13 -85.5(2) . . . . ?
C17 C12 C13 C14 3.1(3) . . . . ?
N2 C12 C13 C14 -179.35(17) . . . . ?
C17 C12 C13 C18 -172.41(19) . . . . ?
N2 C12 C13 C18 5.1(3) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C18 C13 C14 C15 174.14(19) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C16 C17 C12 0.4(3) . . . . ?
C15 C16 C17 C21 -178.7(2) . . . . ?
C13 C12 C17 C16 -2.6(3) . . . . ?
N2 C12 C17 C16 179.90(18) . . . . ?
C13 C12 C17 C21 176.49(19) . . . . ?
N2 C12 C17 C21 -1.0(3) . . . . ?
C14 C13 C18 C20 49.0(3) . . . . ?
C12 C13 C18 C20 -135.6(2) . . . . ?
C14 C13 C18 C19 -74.5(3) . . . . ?
C12 C13 C18 C19 100.8(2) . . . . ?
C16 C17 C21 C22 -72.5(3) . . . . ?
C12 C17 C21 C22 108.4(2) . . . . ?
C16 C17 C21 C23 51.0(3) . . . . ?
C12 C17 C21 C23 -128.1(2) . . . . ?
C3 N4 C24 C25 82.8(3) . . . . ?
C5 N4 C24 C25 -103.5(2) . . . . ?
C3 N4 C24 C29 -99.4(2) . . . . ?
C5 N4 C24 C29 74.3(2) . . . . ?
C29 C24 C25 C26 -2.6(3) . . . . ?
N4 C24 C25 C26 175.09(19) . . . . ?
C29 C24 C25 C30 176.4(2) . . . . ?
N4 C24 C25 C30 -5.9(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C30 C25 C26 C27 -179.1(2) . . . . ?
C25 C26 C27 C28 1.7(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C24 -1.4(4) . . . . ?
C27 C28 C29 C33 173.9(2) . . . . ?
C25 C24 C29 C28 3.3(3) . . . . ?
N4 C24 C29 C28 -174.4(2) . . . . ?
C25 C24 C29 C33 -172.0(2) . . . . ?
N4 C24 C29 C33 10.3(3) . . . . ?
C24 C25 C30 C31 118.2(2) . . . . ?
C26 C25 C30 C31 -62.8(3) . . . . ?
C24 C25 C30 C32 -118.0(2) . . . . ?
C26 C25 C30 C32 61.0(3) . . . . ?
C28 C29 C33 C35 45.8(4) . . . . ?
C24 C29 C33 C35 -139.2(3) . . . . ?
C28 C29 C33 C34 -77.4(3) . . . . ?
C24 C29 C33 C34 97.7(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
C3 H3 Br1 1.00 2.65 3.645(2) 178.5 .
C5 H5A O1 0.99 2.52 3.292(4) 134.4 4_565
C5 H5B Br1 0.99 2.78 3.680(2) 150.6 4_565
O1 H1C Br1 0.96 2.41 3.362(3) 172.2 .
O1 H1D C28 0.94 2.63 3.534(4) 161.4 .

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_8_CuBr
_database_code_depnum_ccdc_archive 'CCDC 1458376'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H44 Br Cu N2'
_chemical_formula_sum            'C37 H44 Br Cu N2'
_chemical_formula_weight         660.19

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0973(11)
_cell_length_b                   19.2875(19)
_cell_length_c                   16.1494(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.137(2)
_cell_angle_gamma                90
_cell_volume                     3379.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3143
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.62

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43668
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         30.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10273
_reflns_number_gt                5351
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10273
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32594(3) 0.72889(2) 0.94568(2) 0.04545(8) Uani 1 1 d . . . . .
Cu1 Cu 0.34857(3) 0.68552(2) 0.82193(2) 0.02894(8) Uani 1 1 d . . . . .
C1 C 0.2554(2) 0.61753(14) 0.56604(15) 0.0282(6) Uani 1 1 d . . . . .
H1A H 0.3136 0.6505 0.5484 0.034 Uiso 1 1 d R U . . .
H1B H 0.1737 0.6348 0.5364 0.034 Uiso 1 1 d R U . . .
N2 N 0.26564(18) 0.63090(10) 0.65821(12) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.3660(2) 0.64763(12) 0.71602(15) 0.0246(6) Uani 1 1 d . . . . .
N4 N 0.47930(18) 0.63962(10) 0.69957(12) 0.0245(5) Uani 1 1 d . . . . .
C5 C 0.5194(2) 0.60640(13) 0.62682(15) 0.0279(6) Uani 1 1 d . . . . .
H5A H 0.6101 0.6117 0.6421 0.034 Uiso 1 1 d R U . . .
H5B H 0.4880 0.6307 0.5726 0.034 Uiso 1 1 d R U . . .
C5A C 0.4913(2) 0.52934(13) 0.61420(15) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.5906(3) 0.48526(15) 0.63638(16) 0.0353(7) Uani 1 1 d . . . . .
H6 H 0.6686 0.5042 0.6619 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5805(3) 0.41327(15) 0.62255(17) 0.0412(8) Uani 1 1 d . . . . .
H7 H 0.6501 0.3841 0.6404 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4706(3) 0.38580(14) 0.58342(16) 0.0378(7) Uani 1 1 d . . . . .
H8 H 0.4633 0.3371 0.5749 0.045 Uiso 1 1 calc R U . . .
C8A C 0.3664(3) 0.42884(14) 0.55516(16) 0.0340(7) Uani 1 1 d . . . . .
C9 C 0.2563(3) 0.40013(15) 0.50643(17) 0.0403(7) Uani 1 1 d . . . . .
H9 H 0.2522 0.3518 0.4950 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1576(3) 0.44028(16) 0.47613(18) 0.0425(8) Uani 1 1 d . . . . .
H10 H 0.0858 0.4208 0.4414 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1615(2) 0.51140(15) 0.49632(17) 0.0361(7) Uani 1 1 d . . . . .
H11 H 0.0907 0.5391 0.4761 0.043 Uiso 1 1 calc R U . . .
C11A C 0.2651(2) 0.54198(14) 0.54459(15) 0.0284(6) Uani 1 1 d . . . . .
C11B C 0.3740(2) 0.50166(13) 0.57298(15) 0.0275(6) Uani 1 1 d . . . . .
C12 C 0.1485(2) 0.63640(14) 0.68462(16) 0.0283(6) Uani 1 1 d . . . . .
C13 C 0.1063(2) 0.58080(14) 0.72746(17) 0.0325(7) Uani 1 1 d . . . . .
C14 C -0.0071(3) 0.58780(16) 0.75029(18) 0.0385(7) Uani 1 1 d . . . . .
H14 H -0.0376 0.5509 0.7791 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0765(3) 0.64759(16) 0.73185(19) 0.0411(8) Uani 1 1 d . . . . .
H15 H -0.1541 0.6512 0.7474 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0334(2) 0.70159(14) 0.69118(18) 0.0361(7) Uani 1 1 d . . . . .
H16 H -0.0818 0.7425 0.6793 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0800(2) 0.69786(14) 0.66684(16) 0.0307(6) Uani 1 1 d . . . . .
C18 C 0.1808(3) 0.51453(15) 0.75101(18) 0.0381(7) Uani 1 1 d . . . . .
H18 H 0.2583 0.5182 0.7290 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2161(3) 0.50695(18) 0.8479(2) 0.0550(10) Uani 1 1 d . . . . .
H19A H 0.2590 0.5489 0.8726 0.082 Uiso 1 1 calc R U . . .
H19B H 0.2703 0.4667 0.8626 0.082 Uiso 1 1 calc R U . . .
H19C H 0.1413 0.5004 0.8703 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1100(3) 0.45110(16) 0.7114(2) 0.0495(9) Uani 1 1 d . . . . .
H20A H 0.0962 0.4543 0.6495 0.074 Uiso 1 1 calc R U . . .
H20B H 0.0304 0.4489 0.7284 0.074 Uiso 1 1 calc R U . . .
H20C H 0.1576 0.4092 0.7306 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1262(3) 0.76095(14) 0.62640(18) 0.0370(7) Uani 1 1 d . . . . .
H21 H 0.2082 0.7489 0.6139 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0419(3) 0.78100(18) 0.5439(2) 0.0545(9) Uani 1 1 d . . . . .
H22A H 0.0378 0.7430 0.5032 0.082 Uiso 1 1 calc R U . . .
H22B H 0.0739 0.8227 0.5213 0.082 Uiso 1 1 calc R U . . .
H22C H -0.0408 0.7904 0.5537 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1455(3) 0.82176(16) 0.6883(2) 0.0561(10) Uani 1 1 d . . . . .
H23A H 0.1835 0.8604 0.6639 0.084 Uiso 1 1 calc R U . . .
H23B H 0.1995 0.8074 0.7416 0.084 Uiso 1 1 calc R U . . .
H23C H 0.0657 0.8365 0.6992 0.084 Uiso 1 1 calc R U . . .
C24 C 0.5783(2) 0.67320(13) 0.76053(15) 0.0253(6) Uani 1 1 d . . . . .
C25 C 0.6092(2) 0.74081(13) 0.74326(16) 0.0270(6) Uani 1 1 d . . . . .
C26 C 0.7019(2) 0.77308(14) 0.80330(17) 0.0343(7) Uani 1 1 d . . . . .
H26 H 0.7252 0.8193 0.7937 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7595(3) 0.73943(14) 0.87556(18) 0.0361(7) Uani 1 1 d . . . . .
H27 H 0.8205 0.7628 0.9160 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7294(2) 0.67168(14) 0.88979(16) 0.0323(7) Uani 1 1 d . . . . .
H28 H 0.7708 0.6486 0.9397 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6387(2) 0.63644(13) 0.83179(15) 0.0264(6) Uani 1 1 d . . . . .
C30 C 0.5501(2) 0.77869(14) 0.66172(16) 0.0326(7) Uani 1 1 d . . . . .
H30 H 0.4816 0.7491 0.6304 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4955(3) 0.84873(15) 0.67834(19) 0.0445(8) Uani 1 1 d . . . . .
H31A H 0.4551 0.8697 0.6244 0.067 Uiso 1 1 calc R U . . .
H31B H 0.5614 0.8794 0.7075 0.067 Uiso 1 1 calc R U . . .
H31C H 0.4349 0.8420 0.7139 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6435(3) 0.78813(15) 0.60532(18) 0.0414(8) Uani 1 1 d . . . . .
H32A H 0.6831 0.7436 0.5989 0.062 Uiso 1 1 calc R U . . .
H32B H 0.7063 0.8218 0.6313 0.062 Uiso 1 1 calc R U . . .
H32C H 0.6012 0.8050 0.5495 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6102(2) 0.56093(14) 0.84940(16) 0.0314(6) Uani 1 1 d . . . . .
H33 H 0.5472 0.5436 0.8001 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7259(3) 0.51556(15) 0.85736(19) 0.0399(7) Uani 1 1 d . . . . .
H34A H 0.7036 0.4668 0.8620 0.060 Uiso 1 1 calc R U . . .
H34B H 0.7866 0.5292 0.9080 0.060 Uiso 1 1 calc R U . . .
H34C H 0.7612 0.5218 0.8071 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5576(3) 0.55356(16) 0.92795(17) 0.0422(8) Uani 1 1 d . . . . .
H35A H 0.4850 0.5834 0.9231 0.063 Uiso 1 1 calc R U . . .
H35B H 0.6199 0.5673 0.9777 0.063 Uiso 1 1 calc R U . . .
H35C H 0.5338 0.5052 0.9340 0.063 Uiso 1 1 calc R U . . .


_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
Br1 Cu1 2.2288(5) . ?
Cu1 C3 1.907(2) . ?
C1 N2 1.491(3) . ?
C1 C11A 1.507(4) . ?
C1 H1A 0.9901 . ?
C1 H1B 0.9900 . ?
N2 C3 1.334(3) . ?
N2 C12 1.454(3) . ?
C3 N4 1.347(3) . ?
N4 C24 1.463(3) . ?
N4 C5 1.486(3) . ?
C5 C5A 1.524(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9897 . ?
C5A C6 1.378(4) . ?
C5A C11B 1.434(3) . ?
C6 C7 1.407(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(4) . ?
C7 H7 0.9500 . ?
C8 C8A 1.418(4) . ?
C8 H8 0.9500 . ?
C8A C9 1.419(4) . ?
C8A C11B 1.433(4) . ?
C9 C10 1.347(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(4) . ?
C10 H10 0.9500 . ?
C11 C11A 1.378(4) . ?
C11 H11 0.9500 . ?
C11A C11B 1.430(4) . ?
C12 C17 1.405(4) . ?
C12 C13 1.409(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.526(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.520(4) . ?
C18 C20 1.521(4) . ?
C18 C19 1.539(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.508(4) . ?
C21 C23 1.527(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.392(3) . ?
C24 C29 1.397(3) . ?
C25 C26 1.402(4) . ?
C25 C30 1.528(3) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(3) . ?
C28 H28 0.9500 . ?
C29 C33 1.530(4) . ?
C30 C32 1.528(4) . ?
C30 C31 1.528(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.511(4) . ?
C33 C34 1.536(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C3 Cu1 Br1 179.22(8) . . ?
N2 C1 C11A 113.7(2) . . ?
N2 C1 H1A 105.0 . . ?
C11A C1 H1A 118.3 . . ?
N2 C1 H1B 107.1 . . ?
C11A C1 H1B 108.4 . . ?
H1A C1 H1B 103.4 . . ?
C3 N2 C12 116.3(2) . . ?
C3 N2 C1 128.1(2) . . ?
C12 N2 C1 114.85(19) . . ?
N2 C3 N4 120.7(2) . . ?
N2 C3 Cu1 119.54(18) . . ?
N4 C3 Cu1 119.73(17) . . ?
C3 N4 C24 114.6(2) . . ?
C3 N4 C5 130.7(2) . . ?
C24 N4 C5 114.56(19) . . ?
N4 C5 C5A 116.1(2) . . ?
N4 C5 H5A 102.5 . . ?
C5A C5 H5A 107.6 . . ?
N4 C5 H5B 112.8 . . ?
C5A C5 H5B 108.6 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5A C11B 119.3(2) . . ?
C6 C5A C5 115.9(2) . . ?
C11B C5A C5 124.4(2) . . ?
C5A C6 C7 122.4(3) . . ?
C5A C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C8A 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C8A C8 H8 119.6 . . ?
C8 C8A C9 119.9(3) . . ?
C8 C8A C11B 120.0(2) . . ?
C9 C8A C11B 120.1(2) . . ?
C10 C9 C8A 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8A C9 H9 119.4 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C11A C11 C10 122.0(3) . . ?
C11A C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C11A C11B 119.8(2) . . ?
C11 C11A C1 116.9(2) . . ?
C11B C11A C1 123.3(2) . . ?
C11A C11B C8A 117.3(2) . . ?
C11A C11B C5A 124.7(2) . . ?
C8A C11B C5A 117.9(2) . . ?
C17 C12 C13 121.4(2) . . ?
C17 C12 N2 118.7(2) . . ?
C13 C12 N2 119.9(2) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C18 119.2(3) . . ?
C12 C13 C18 122.8(2) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C21 119.0(2) . . ?
C12 C17 C21 123.1(2) . . ?
C20 C18 C13 111.3(2) . . ?
C20 C18 C19 110.5(3) . . ?
C13 C18 C19 110.0(2) . . ?
C20 C18 H18 108.3 . . ?
C13 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C17 112.5(2) . . ?
C22 C21 C23 110.9(3) . . ?
C17 C21 C23 110.3(3) . . ?
C22 C21 H21 107.7 . . ?
C17 C21 H21 107.7 . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 123.0(2) . . ?
C25 C24 N4 117.5(2) . . ?
C29 C24 N4 119.5(2) . . ?
C24 C25 C26 117.0(2) . . ?
C24 C25 C30 122.8(2) . . ?
C26 C25 C30 120.2(2) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 117.3(2) . . ?
C24 C29 C33 123.7(2) . . ?
C28 C29 C33 119.1(2) . . ?
C32 C30 C31 110.1(2) . . ?
C32 C30 C25 110.4(2) . . ?
C31 C30 C25 112.7(2) . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C25 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C29 112.2(2) . . ?
C35 C33 C34 109.9(2) . . ?
C29 C33 C34 110.9(2) . . ?
C35 C33 H33 107.9 . . ?
C29 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C11A C1 N2 C3 94.6(3) . . . . ?
C11A C1 N2 C12 -95.5(3) . . . . ?
C12 N2 C3 N4 175.4(2) . . . . ?
C1 N2 C3 N4 -14.8(4) . . . . ?
C12 N2 C3 Cu1 -6.3(3) . . . . ?
C1 N2 C3 Cu1 163.55(19) . . . . ?
N2 C3 N4 C24 167.7(2) . . . . ?
Cu1 C3 N4 C24 -10.7(3) . . . . ?
N2 C3 N4 C5 -7.6(4) . . . . ?
Cu1 C3 N4 C5 173.98(19) . . . . ?
C3 N4 C5 C5A -61.8(3) . . . . ?
C24 N4 C5 C5A 122.8(2) . . . . ?
N4 C5 C5A C6 -106.1(3) . . . . ?
N4 C5 C5A C11B 81.1(3) . . . . ?
C11B C5A C6 C7 -2.1(4) . . . . ?
C5 C5A C6 C7 -175.3(2) . . . . ?
C5A C6 C7 C8 2.3(4) . . . . ?
C6 C7 C8 C8A 1.0(4) . . . . ?
C7 C8 C8A C9 173.2(3) . . . . ?
C7 C8 C8A C11B -4.4(4) . . . . ?
C8 C8A C9 C10 -177.5(3) . . . . ?
C11B C8A C9 C10 0.0(4) . . . . ?
C8A C9 C10 C11 -2.9(4) . . . . ?
C9 C10 C11 C11A 1.8(4) . . . . ?
C10 C11 C11A C11B 2.3(4) . . . . ?
C10 C11 C11A C1 -176.6(3) . . . . ?
N2 C1 C11A C11 114.3(3) . . . . ?
N2 C1 C11A C11B -64.6(3) . . . . ?
C11 C11A C11B C8A -5.0(4) . . . . ?
C1 C11A C11B C8A 173.8(2) . . . . ?
C11 C11A C11B C5A 171.8(2) . . . . ?
C1 C11A C11B C5A -9.3(4) . . . . ?
C8 C8A C11B C11A -178.5(2) . . . . ?
C9 C8A C11B C11A 3.9(4) . . . . ?
C8 C8A C11B C5A 4.4(4) . . . . ?
C9 C8A C11B C5A -173.2(2) . . . . ?
C6 C5A C11B C11A -178.1(2) . . . . ?
C5 C5A C11B C11A -5.6(4) . . . . ?
C6 C5A C11B C8A -1.2(4) . . . . ?
C5 C5A C11B C8A 171.3(2) . . . . ?
C3 N2 C12 C17 94.6(3) . . . . ?
C1 N2 C12 C17 -76.6(3) . . . . ?
C3 N2 C12 C13 -85.2(3) . . . . ?
C1 N2 C12 C13 103.7(3) . . . . ?
C17 C12 C13 C14 1.3(4) . . . . ?
N2 C12 C13 C14 -178.9(2) . . . . ?
C17 C12 C13 C18 -177.4(2) . . . . ?
N2 C12 C13 C18 2.3(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C18 C13 C14 C15 178.6(3) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C12 0.7(4) . . . . ?
C15 C16 C17 C21 -176.6(3) . . . . ?
C13 C12 C17 C16 -1.6(4) . . . . ?
N2 C12 C17 C16 178.7(2) . . . . ?
C13 C12 C17 C21 175.5(2) . . . . ?
N2 C12 C17 C21 -4.2(4) . . . . ?
C14 C13 C18 C20 60.2(3) . . . . ?
C12 C13 C18 C20 -121.1(3) . . . . ?
C14 C13 C18 C19 -62.7(3) . . . . ?
C12 C13 C18 C19 116.1(3) . . . . ?
C16 C17 C21 C22 -62.1(3) . . . . ?
C12 C17 C21 C22 120.8(3) . . . . ?
C16 C17 C21 C23 62.3(3) . . . . ?
C12 C17 C21 C23 -114.8(3) . . . . ?
C3 N4 C24 C25 -91.4(3) . . . . ?
C5 N4 C24 C25 84.7(3) . . . . ?
C3 N4 C24 C29 89.8(3) . . . . ?
C5 N4 C24 C29 -94.1(3) . . . . ?
C29 C24 C25 C26 -2.9(4) . . . . ?
N4 C24 C25 C26 178.3(2) . . . . ?
C29 C24 C25 C30 174.9(2) . . . . ?
N4 C24 C25 C30 -3.9(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C30 C25 C26 C27 -177.6(3) . . . . ?
C25 C26 C27 C28 1.7(4) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C25 C24 C29 C28 3.6(4) . . . . ?
N4 C24 C29 C28 -177.6(2) . . . . ?
C25 C24 C29 C33 -176.8(2) . . . . ?
N4 C24 C29 C33 2.0(4) . . . . ?
C27 C28 C29 C24 -1.6(4) . . . . ?
C27 C28 C29 C33 178.8(3) . . . . ?
C24 C25 C30 C32 -110.0(3) . . . . ?
C26 C25 C30 C32 67.7(3) . . . . ?
C24 C25 C30 C31 126.4(3) . . . . ?
C26 C25 C30 C31 -55.8(3) . . . . ?
C24 C29 C33 C35 -115.1(3) . . . . ?
C28 C29 C33 C35 64.5(3) . . . . ?
C24 C29 C33 C34 121.6(3) . . . . ?
C28 C29 C33 C34 -58.8(3) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6

