# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1059525'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_chemical_name_systematic        
'5-mesityl-N,N-bis(alpha-bromodipyrrinyl)amine Cu(II)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H51 Br2 Cu N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         933.30
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.4817(9)
_cell_length_b                   41.726(2)
_cell_length_c                   31.034(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17458.(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.4798
_cell_measurement_theta_max      23.9727
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.930
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7664

_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            102658
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
;

_reflns_number_total             27981
_reflns_number_gt                19106
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2080
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.999
_refine_ls_number_reflns         27981
_refine_ls_number_parameters     2084
_refine_ls_number_restraints     2231
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+238.8542P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.161
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 7533 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.493(4)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1A 0.75633(18) 0.14234(5) 0.14124(7) 0.0441(5) Uani d U . . 1 . .
Br Br2A 0.55872(17) 0.08809(6) 0.20838(7) 0.0445(6) Uani d U . . 1 . .
Br Br1B 0.23340(15) 0.36220(4) 0.12540(6) 0.0309(5) Uani d U . . 1 . .
Br Br2B 0.44501(14) 0.41530(5) 0.06344(6) 0.0329(5) Uani d U . . 1 . .
Br Br1C 0.2624(2) 0.36135(6) 0.49777(7) 0.0632(8) Uani d U . . 1 . .
Br Br2C 0.5234(2) 0.33830(6) 0.43230(8) 0.0591(7) Uani d U . . 1 . .
Br Br1D 0.6936(2) 0.14241(6) 0.77135(7) 0.0626(8) Uani d U . . 1 . .
Br Br2D 0.4334(2) 0.16043(6) 0.84311(8) 0.0628(8) Uani d U . . 1 . .
C C1A 0.7482(15) 0.0977(5) 0.1451(6) 0.036(3) Uani d U . . 1 . .
C C2A 0.8067(15) 0.0790(5) 0.1720(6) 0.036(3) Uani d U . . 1 . .
H H2A 0.8578 0.0862 0.1907 0.043 Uiso calc U . R 1 . .
C C3A 0.7743(14) 0.0472(5) 0.1657(6) 0.032(3) Uani d U . . 1 . .
H H3A 0.7974 0.0286 0.1801 0.039 Uiso calc U . R 1 . .
C C4A 0.7006(14) 0.0488(5) 0.1335(6) 0.029(2) Uani d U . . 1 . .
C C5A 0.6591(14) 0.0227(5) 0.1106(6) 0.030(2) Uani d U . . 1 . .
C C6A 0.6035(14) 0.0257(5) 0.0737(6) 0.031(2) Uani d U . . 1 . .
C C7A 0.5759(14) 0.0008(5) 0.0433(6) 0.031(3) Uani d U . . 1 . .
H H7A 0.5843 -0.0216 0.0473 0.037 Uiso calc U . R 1 . .
C C8A 0.5363(15) 0.0150(5) 0.0085(6) 0.033(3) Uani d U . . 1 . .
H H8A 0.5144 0.0045 -0.0169 0.039 Uiso calc U . R 1 . .
C C9A 0.5329(15) 0.0478(5) 0.0161(6) 0.032(2) Uani d U . . 1 . .
C C10A 0.4814(16) 0.1026(5) 0.0020(6) 0.035(2) Uani d U . . 1 . .
C C11A 0.4459(16) 0.1276(5) -0.0249(6) 0.041(3) Uani d U . . 1 . .
H H11A 0.4357 0.1265 -0.0551 0.049 Uiso calc U . R 1 . .
C C12A 0.4291(17) 0.1536(5) 0.0012(6) 0.041(3) Uani d U . . 1 . .
H H12A 0.405 0.1739 -0.0078 0.05 Uiso calc U . R 1 . .
C C13A 0.4538(17) 0.1449(5) 0.0438(6) 0.041(2) Uani d U . . 1 . .
C C14A 0.4453(17) 0.1630(5) 0.0806(6) 0.044(2) Uani d U . . 1 . .
C C15A 0.4642(16) 0.1521(5) 0.1214(6) 0.041(2) Uani d U . . 1 . .
C C16A 0.4366(16) 0.1687(5) 0.1606(6) 0.042(3) Uani d U . . 1 . .
H H16A 0.4039 0.1888 0.1628 0.05 Uiso calc U . R 1 . .
C C17A 0.4681(16) 0.1490(5) 0.1949(6) 0.040(3) Uani d U . . 1 . .
H H17A 0.4615 0.1534 0.2248 0.047 Uiso calc U . R 1 . .
C C18A 0.5094(16) 0.1228(5) 0.1768(6) 0.037(3) Uani d U . . 1 . .
C C19A 0.6797(15) -0.0104(5) 0.1282(6) 0.034(2) Uani d U . . 1 . .
C C20A 0.6181(15) -0.0242(5) 0.1577(6) 0.036(3) Uani d U . . 1 . .
C C21A 0.6338(16) -0.0556(5) 0.1723(7) 0.038(3) Uani d U . . 1 . .
H H21A 0.5915 -0.0646 0.1936 0.046 Uiso calc U . R 1 . .
C C22A 0.7112(16) -0.0735(5) 0.1556(7) 0.039(3) Uani d U . . 1 . .
C C23A 0.7751(15) -0.0593(5) 0.1254(7) 0.037(3) Uani d U . . 1 . .
H H23A 0.8289 -0.0714 0.1142 0.045 Uiso calc U . R 1 . .
C C24A 0.7617(15) -0.0278(5) 0.1113(6) 0.035(3) Uani d U . . 1 . .
C C25A 0.5281(15) -0.0064(5) 0.1762(7) 0.040(4) Uani d U . . 1 . .
H H25A 0.5362 -0.0039 0.2074 0.061 Uiso calc U . R 1 . .
H H25B 0.4676 -0.0187 0.1703 0.061 Uiso calc U . R 1 . .
H H25C 0.5229 0.0148 0.1628 0.061 Uiso calc U . R 1 . .
C C26A 0.7230(18) -0.1083(5) 0.1677(7) 0.050(5) Uani d U . . 1 . .
H H26A 0.6819 -0.1215 0.1487 0.075 Uiso calc U . R 1 . .
H H26B 0.702 -0.1113 0.1977 0.075 Uiso calc U . R 1 . .
H H26C 0.7927 -0.1145 0.1647 0.075 Uiso calc U . R 1 . .
C C27A 0.8308(14) -0.0127(5) 0.0789(6) 0.035(4) Uani d U . . 1 . .
H H27A 0.7933 -0.0065 0.0532 0.052 Uiso calc U . R 1 . .
H H27B 0.8825 -0.0281 0.0709 0.052 Uiso calc U . R 1 . .
H H27C 0.8615 0.0064 0.0916 0.052 Uiso calc U . R 1 . .
C C28A 0.3923(19) 0.1954(5) 0.0753(6) 0.048(3) Uani d U . . 1 . .
C C29A 0.2873(19) 0.1973(5) 0.0739(6) 0.053(3) Uani d U . . 1 . .
C C30A 0.243(2) 0.2280(5) 0.0723(6) 0.054(3) Uani d U . . 1 . .
H H30A 0.1725 0.2299 0.0699 0.065 Uiso calc U . R 1 . .
C C31A 0.300(2) 0.2546(5) 0.0740(6) 0.055(3) Uani d U . . 1 . .
C C32A 0.400(2) 0.2537(5) 0.0745(6) 0.053(3) Uani d U . . 1 . .
H H32A 0.4371 0.273 0.0729 0.063 Uiso calc U . R 1 . .
C C33A 0.451(2) 0.2231(5) 0.0776(6) 0.051(3) Uani d U . . 1 . .
C C34A 0.228(2) 0.1686(5) 0.0700(7) 0.063(5) Uani d U . . 1 . .
H H34A 0.2589 0.1512 0.0863 0.095 Uiso calc U . R 1 . .
H H34B 0.2232 0.1625 0.0396 0.095 Uiso calc U . R 1 . .
H H34C 0.1612 0.1727 0.0813 0.095 Uiso calc U . R 1 . .
C C35A 0.251(2) 0.2883(5) 0.0768(7) 0.064(5) Uani d U . . 1 . .
H H35A 0.1903 0.2886 0.0594 0.096 Uiso calc U . R 1 . .
H H35B 0.2973 0.3045 0.0659 0.096 Uiso calc U . R 1 . .
H H35C 0.2345 0.2931 0.1069 0.096 Uiso calc U . R 1 . .
C C36A 0.5586(19) 0.2214(5) 0.0802(7) 0.057(4) Uani d U . . 1 . .
H H36A 0.5789 0.2207 0.1105 0.085 Uiso calc U . R 1 . .
H H36B 0.5875 0.2403 0.0664 0.085 Uiso calc U . R 1 . .
H H36C 0.5818 0.202 0.0655 0.085 Uiso calc U . R 1 . .
C C37A 0.4749(15) 0.0634(5) -0.0553(6) 0.033(3) Uani d U . . 1 . .
H H37A 0.5048 0.0796 -0.0746 0.04 Uiso calc U . R 1 . .
H H37B 0.5064 0.0425 -0.062 0.04 Uiso calc U . R 1 . .
C C38A 0.3698(15) 0.0610(5) -0.0653(6) 0.033(3) Uani d U . . 1 . .
C C39A 0.3337(15) 0.0696(5) -0.1064(6) 0.035(3) Uani d U . . 1 . .
H H39A 0.3783 0.0782 -0.1272 0.043 Uiso calc U . R 1 . .
C C40A 0.2348(15) 0.0658(4) -0.1173(7) 0.038(3) Uani d U . . 1 . .
H H40A 0.2131 0.07 -0.1458 0.046 Uiso calc U . R 1 . .
C C41A 0.1694(17) 0.0562(5) -0.0870(7) 0.042(3) Uani d U . . 1 . .
H H41A 0.1005 0.0558 -0.0934 0.05 Uiso calc U . R 1 . .
C C42A 0.2033(16) 0.0468(5) -0.0463(7) 0.041(3) Uani d U . . 1 . .
H H42A 0.1573 0.0382 -0.0262 0.049 Uiso calc U . R 1 . .
C C43A 0.2981(15) 0.0496(5) -0.0350(7) 0.037(3) Uani d U . . 1 . .
H H43A 0.3183 0.044 -0.0067 0.044 Uiso calc U . R 1 . .
C C1B 0.2434(13) 0.4073(4) 0.1215(6) 0.025(2) Uani d U . . 1 . .
C C2B 0.1899(13) 0.4264(4) 0.0925(6) 0.025(3) Uani d U . . 1 . .
H H2B 0.1445 0.4198 0.0709 0.03 Uiso calc U . R 1 . .
C C3B 0.2198(12) 0.4572(4) 0.1033(5) 0.022(3) Uani d U . . 1 . .
H H3B 0.1952 0.4764 0.0907 0.026 Uiso calc U . R 1 . .
C C4B 0.2912(12) 0.4555(4) 0.1354(5) 0.021(2) Uani d U . . 1 . .
C C5B 0.3334(12) 0.4811(4) 0.1580(5) 0.022(2) Uani d U . . 1 . .
C C6B 0.3889(13) 0.4779(4) 0.1963(5) 0.021(2) Uani d U . . 1 . .
C C7B 0.4160(13) 0.5030(4) 0.2247(5) 0.022(3) Uani d U . . 1 . .
H H7B 0.4098 0.5253 0.2196 0.027 Uiso calc U . R 1 . .
C C8B 0.4532(13) 0.4884(4) 0.2612(6) 0.024(3) Uani d U . . 1 . .
H H8B 0.4762 0.4986 0.2867 0.029 Uiso calc U . R 1 . .
C C9B 0.4498(13) 0.4546(4) 0.2525(5) 0.022(2) Uani d U . . 1 . .
C C10B 0.4958(14) 0.3999(4) 0.2693(6) 0.028(2) Uani d U . . 1 . .
C C11B 0.5236(15) 0.3742(5) 0.2968(6) 0.035(3) Uani d U . . 1 . .
H H11B 0.533 0.3759 0.3271 0.042 Uiso calc U . R 1 . .
C C12B 0.5346(14) 0.3472(5) 0.2740(6) 0.033(3) Uani d U . . 1 . .
H H12B 0.5529 0.3266 0.2843 0.039 Uiso calc U . R 1 . .
C C13B 0.5126(15) 0.3564(4) 0.2303(6) 0.030(2) Uani d U . . 1 . .
C C14B 0.5243(14) 0.3375(4) 0.1947(6) 0.030(2) Uani d U . . 1 . .
C C15B 0.5078(13) 0.3481(4) 0.1501(6) 0.028(2) Uani d U . . 1 . .
C C16B 0.5294(14) 0.3308(5) 0.1128(6) 0.032(3) Uani d U . . 1 . .
H H16B 0.5528 0.3094 0.1112 0.039 Uiso calc U . R 1 . .
C C17B 0.5096(14) 0.3513(5) 0.0779(6) 0.030(3) Uani d U . . 1 . .
H H17B 0.5157 0.3463 0.0481 0.036 Uiso calc U . R 1 . .
C C18B 0.4793(13) 0.3802(4) 0.0956(6) 0.026(2) Uani d U . . 1 . .
C C19B 0.3123(13) 0.5145(4) 0.1432(6) 0.026(2) Uani d U . . 1 . .
C C20B 0.2309(14) 0.5300(5) 0.1586(6) 0.029(3) Uani d U . . 1 . .
C C21B 0.2134(15) 0.5618(5) 0.1442(7) 0.034(3) Uani d U . . 1 . .
H H21B 0.1556 0.5725 0.154 0.041 Uiso calc U . R 1 . .
C C22B 0.2758(15) 0.5777(5) 0.1169(6) 0.034(3) Uani d U . . 1 . .
C C23B 0.3533(15) 0.5604(4) 0.0997(6) 0.032(3) Uani d U . . 1 . .
H H23B 0.394 0.5704 0.0786 0.038 Uiso calc U . R 1 . .
C C24B 0.3753(14) 0.5285(5) 0.1121(6) 0.029(3) Uani d U . . 1 . .
C C25B 0.1571(15) 0.5153(5) 0.1900(6) 0.036(4) Uani d U . . 1 . .
H H25D 0.1365 0.4942 0.1794 0.054 Uiso calc U . R 1 . .
H H25E 0.0989 0.5292 0.1924 0.054 Uiso calc U . R 1 . .
H H25F 0.1883 0.5129 0.2183 0.054 Uiso calc U . R 1 . .
C C26B 0.2584(18) 0.6123(5) 0.1055(7) 0.044(4) Uani d U . . 1 . .
H H26D 0.3023 0.6259 0.1228 0.066 Uiso calc U . R 1 . .
H H26E 0.1892 0.6179 0.1115 0.066 Uiso calc U . R 1 . .
H H26F 0.2724 0.6156 0.0749 0.066 Uiso calc U . R 1 . .
C C27B 0.4608(13) 0.5103(5) 0.0938(6) 0.030(4) Uani d U . . 1 . .
H H27D 0.4921 0.5229 0.0709 0.045 Uiso calc U . R 1 . .
H H27E 0.437 0.4899 0.0819 0.045 Uiso calc U . R 1 . .
H H27F 0.5093 0.506 0.1166 0.045 Uiso calc U . R 1 . .
C C28B 0.5579(15) 0.3033(5) 0.1990(6) 0.036(2) Uani d U . . 1 . .
C C29B 0.4872(16) 0.2781(5) 0.1976(6) 0.038(3) Uani d U . . 1 . .
C C30B 0.5257(16) 0.2469(5) 0.2034(6) 0.039(3) Uani d U . . 1 . .
H H30B 0.4815 0.2292 0.2029 0.047 Uiso calc U . R 1 . .
C C31B 0.6253(16) 0.2414(5) 0.2098(6) 0.042(3) Uani d U . . 1 . .
C C32B 0.6903(16) 0.2670(5) 0.2115(6) 0.040(3) Uani d U . . 1 . .
H H32B 0.759 0.2631 0.216 0.048 Uiso calc U . R 1 . .
C C33B 0.6570(16) 0.2981(5) 0.2067(6) 0.038(3) Uani d U . . 1 . .
C C34B 0.3812(15) 0.2829(5) 0.1903(7) 0.041(4) Uani d U . . 1 . .
H H34D 0.3435 0.2725 0.2133 0.061 Uiso calc U . R 1 . .
H H34E 0.3626 0.2736 0.1625 0.061 Uiso calc U . R 1 . .
H H34F 0.3665 0.3059 0.1901 0.061 Uiso calc U . R 1 . .
C C35B 0.6608(19) 0.2071(5) 0.2165(8) 0.057(5) Uani d U . . 1 . .
H H35D 0.6104 0.1922 0.2057 0.086 Uiso calc U . R 1 . .
H H35E 0.6718 0.2033 0.2473 0.086 Uiso calc U . R 1 . .
H H35F 0.7229 0.2038 0.2007 0.086 Uiso calc U . R 1 . .
C C36B 0.7339(16) 0.3247(5) 0.2085(7) 0.048(4) Uani d U . . 1 . .
H H36D 0.7509 0.3314 0.1792 0.073 Uiso calc U . R 1 . .
H H36E 0.7936 0.3168 0.2231 0.073 Uiso calc U . R 1 . .
H H36F 0.707 0.343 0.2245 0.073 Uiso calc U . R 1 . .
C C37B 0.5042(13) 0.4382(4) 0.3266(5) 0.024(3) Uani d U . . 1 . .
H H37C 0.4745 0.4214 0.3451 0.029 Uiso calc U . R 1 . .
H H37D 0.4733 0.4589 0.3345 0.029 Uiso calc U . R 1 . .
C C38B 0.6135(14) 0.4399(4) 0.3355(6) 0.025(2) Uani d U . . 1 . .
C C39B 0.6442(14) 0.4310(4) 0.3763(6) 0.028(3) Uani d U . . 1 . .
H H39B 0.5968 0.4243 0.3971 0.033 Uiso calc U . R 1 . .
C C40B 0.7432(14) 0.4318(4) 0.3868(6) 0.031(3) Uani d U . . 1 . .
H H40B 0.7639 0.4252 0.4147 0.037 Uiso calc U . R 1 . .
C C41B 0.8136(16) 0.4422(5) 0.3570(7) 0.036(3) Uani d U . . 1 . .
H H41B 0.8818 0.4436 0.3644 0.043 Uiso calc U . R 1 . .
C C42B 0.7806(15) 0.4503(5) 0.3164(7) 0.035(3) Uani d U . . 1 . .
H H42B 0.8274 0.4568 0.2952 0.042 Uiso calc U . R 1 . .
C C43B 0.6842(14) 0.4491(4) 0.3059(6) 0.029(3) Uani d U . . 1 . .
H H43B 0.6642 0.4548 0.2775 0.035 Uiso calc U . R 1 . .
C C1C 0.273(2) 0.3305(5) 0.4539(6) 0.055(3) Uani d U . . 1 . .
C C2C 0.2587(19) 0.2973(5) 0.4613(6) 0.056(3) Uani d U . . 1 . .
H H2C 0.2488 0.2867 0.488 0.067 Uiso calc U . R 1 . .
C C3C 0.2632(19) 0.2838(5) 0.4203(6) 0.055(3) Uani d U . . 1 . .
H H3C 0.2571 0.2617 0.4136 0.067 Uiso calc U . R 1 . .
C C4C 0.2791(18) 0.3100(5) 0.3892(7) 0.050(3) Uani d U . . 1 . .
C C5C 0.2805(17) 0.3057(5) 0.3445(6) 0.045(2) Uani d U . . 1 . .
C C6C 0.2762(16) 0.3315(5) 0.3165(6) 0.038(2) Uani d U . . 1 . .
C C7C 0.2617(15) 0.3311(5) 0.2704(6) 0.035(3) Uani d U . . 1 . .
H H7C 0.2641 0.3127 0.2525 0.042 Uiso calc U . R 1 . .
C C8C 0.2450(14) 0.3597(5) 0.2577(6) 0.032(3) Uani d U . . 1 . .
H H8C 0.2304 0.3657 0.2289 0.039 Uiso calc U . R 1 . .
C C9C 0.2515(14) 0.3810(4) 0.2930(5) 0.030(2) Uani d U . . 1 . .
C C10C 0.2420(15) 0.4331(5) 0.3296(5) 0.030(2) Uani d U . . 1 . .
C C11C 0.2140(14) 0.4650(5) 0.3333(6) 0.030(3) Uani d U . . 1 . .
H H11C 0.1787 0.477 0.3124 0.036 Uiso calc U . R 1 . .
C C12C 0.2457(14) 0.4759(4) 0.3717(6) 0.029(3) Uani d U . . 1 . .
H H12C 0.2383 0.4969 0.3829 0.035 Uiso calc U . R 1 . .
C C13C 0.2929(14) 0.4491(4) 0.3922(6) 0.027(2) Uani d U . . 1 . .
C C14C 0.3482(14) 0.4498(4) 0.4305(6) 0.028(2) Uani d U . . 1 . .
C C15C 0.4119(15) 0.4250(5) 0.4472(6) 0.030(2) Uani d U . . 1 . .
C C16C 0.4767(15) 0.4267(5) 0.4811(6) 0.034(3) Uani d U . . 1 . .
H H16C 0.4865 0.4443 0.5 0.041 Uiso calc U . R 1 . .
C C17C 0.5254(16) 0.3972(5) 0.4823(6) 0.037(3) Uani d U . . 1 . .
H H17C 0.5757 0.3906 0.5018 0.044 Uiso calc U . R 1 . .
C C18C 0.4850(17) 0.3798(5) 0.4492(6) 0.038(3) Uani d U . . 1 . .
C C19C 0.2769(17) 0.2731(5) 0.3268(6) 0.044(3) Uani d U . . 1 . .
C C20C 0.1802(17) 0.2598(5) 0.3164(6) 0.044(3) Uani d U . . 1 . .
C C21C 0.1778(17) 0.2303(5) 0.2953(6) 0.044(3) Uani d U . . 1 . .
H H21C 0.116 0.2211 0.2874 0.052 Uiso calc U . R 1 . .
C C22C 0.2665(17) 0.2140(5) 0.2856(6) 0.044(3) Uani d U . . 1 . .
C C23C 0.3565(18) 0.2266(5) 0.2984(6) 0.046(3) Uani d U . . 1 . .
H H23C 0.4156 0.2147 0.2934 0.055 Uiso calc U . R 1 . .
C C24C 0.3623(17) 0.2571(5) 0.3190(7) 0.045(3) Uani d U . . 1 . .
C C25C 0.0861(16) 0.2777(5) 0.3247(6) 0.047(4) Uani d U . . 1 . .
H H25G 0.0293 0.2638 0.3184 0.071 Uiso calc U . R 1 . .
H H25H 0.0835 0.2967 0.3062 0.071 Uiso calc U . R 1 . .
H H25I 0.0837 0.2843 0.355 0.071 Uiso calc U . R 1 . .
C C26C 0.2617(17) 0.1814(5) 0.2631(7) 0.050(4) Uani d U . . 1 . .
H H26G 0.2951 0.1828 0.2351 0.074 Uiso calc U . R 1 . .
H H26H 0.1923 0.1753 0.2588 0.074 Uiso calc U . R 1 . .
H H26I 0.2948 0.1652 0.281 0.074 Uiso calc U . R 1 . .
C C27C 0.4646(17) 0.2687(5) 0.3311(7) 0.052(5) Uani d U . . 1 . .
H H27G 0.4671 0.2921 0.3287 0.078 Uiso calc U . R 1 . .
H H27H 0.5136 0.2592 0.3116 0.078 Uiso calc U . R 1 . .
H H27I 0.4794 0.2623 0.3608 0.078 Uiso calc U . R 1 . .
C C28C 0.3488(14) 0.4813(4) 0.4549(6) 0.026(2) Uani d U . . 1 . .
C C29C 0.2668(14) 0.4880(4) 0.4816(5) 0.027(3) Uani d U . . 1 . .
C C30C 0.2587(15) 0.5182(4) 0.4995(6) 0.028(3) Uani d U . . 1 . .
H H30C 0.2032 0.5229 0.5173 0.033 Uiso calc U . R 1 . .
C C31C 0.3292(14) 0.5418(5) 0.4925(6) 0.028(3) Uani d U . . 1 . .
C C32C 0.4062(14) 0.5337(5) 0.4667(6) 0.028(3) Uani d U . . 1 . .
H H32C 0.4557 0.5495 0.4619 0.033 Uiso calc U . R 1 . .
C C33C 0.4186(14) 0.5048(5) 0.4472(6) 0.027(3) Uani d U . . 1 . .
C C34C 0.1905(14) 0.4625(5) 0.4907(6) 0.031(4) Uani d U . . 1 . .
H H34G 0.1357 0.4719 0.5073 0.047 Uiso calc U . R 1 . .
H H34H 0.2209 0.4452 0.5074 0.047 Uiso calc U . R 1 . .
H H34I 0.165 0.454 0.4635 0.047 Uiso calc U . R 1 . .
C C35C 0.3191(16) 0.5750(5) 0.5101(7) 0.038(4) Uani d U . . 1 . .
H H35G 0.3281 0.5745 0.5415 0.056 Uiso calc U . R 1 . .
H H35H 0.2529 0.5834 0.5034 0.056 Uiso calc U . R 1 . .
H H35I 0.3695 0.5889 0.4972 0.056 Uiso calc U . R 1 . .
C C36C 0.5042(15) 0.4987(5) 0.4162(7) 0.037(4) Uani d U . . 1 . .
H H36G 0.5602 0.4895 0.4321 0.056 Uiso calc U . R 1 . .
H H36H 0.5245 0.519 0.403 0.056 Uiso calc U . R 1 . .
H H36I 0.4829 0.4837 0.3937 0.056 Uiso calc U . R 1 . .
C C37C 0.1922(14) 0.4267(5) 0.2534(5) 0.029(3) Uani d U . . 1 . .
H H37E 0.2345 0.4204 0.2288 0.035 Uiso calc U . R 1 . .
H H37F 0.1944 0.4504 0.2556 0.035 Uiso calc U . R 1 . .
C C38C 0.0871(14) 0.4165(5) 0.2445(6) 0.028(2) Uani d U . . 1 . .
C C39C 0.0197(14) 0.4070(5) 0.2754(6) 0.032(3) Uani d U . . 1 . .
H H39C 0.0379 0.4076 0.305 0.038 Uiso calc U . R 1 . .
C C40C -0.0723(14) 0.3968(5) 0.2641(6) 0.035(3) Uani d U . . 1 . .
H H40C -0.1161 0.3888 0.2855 0.042 Uiso calc U . R 1 . .
C C41C -0.1025(15) 0.3979(5) 0.2220(6) 0.034(3) Uani d U . . 1 . .
H H41C -0.1674 0.391 0.2142 0.041 Uiso calc U . R 1 . .
C C42C -0.0391(14) 0.4088(5) 0.1913(6) 0.032(3) Uani d U . . 1 . .
H H42C -0.0609 0.4098 0.1622 0.039 Uiso calc U . R 1 . .
C C43C 0.0555(14) 0.4186(5) 0.2011(6) 0.029(3) Uani d U . . 1 . .
H H43C 0.0986 0.4265 0.1793 0.035 Uiso calc U . R 1 . .
C C1D 0.6812(19) 0.1741(5) 0.8126(7) 0.055(3) Uani d U . . 1 . .
C C2D 0.6660(19) 0.2059(5) 0.8066(6) 0.054(3) Uani d U . . 1 . .
H H2D 0.6583 0.2165 0.7796 0.065 Uiso calc U . R 1 . .
C C3D 0.6635(18) 0.2205(5) 0.8475(6) 0.053(3) Uani d U . . 1 . .
H H3D 0.6595 0.2428 0.8537 0.064 Uiso calc U . R 1 . .
C C4D 0.6679(18) 0.1957(5) 0.8767(6) 0.050(3) Uani d U . . 1 . .
C C5D 0.6759(18) 0.1987(5) 0.9226(6) 0.049(2) Uani d U . . 1 . .
C C6D 0.6937(17) 0.1737(5) 0.9502(6) 0.045(3) Uani d U . . 1 . .
C C7D 0.7149(16) 0.1767(5) 0.9968(6) 0.044(3) Uani d U . . 1 . .
H H7D 0.7145 0.1956 1.0137 0.053 Uiso calc U . R 1 . .
C C8D 0.7350(16) 0.1465(5) 1.0098(7) 0.043(3) Uani d U . . 1 . .
H H8D 0.7532 0.1404 1.0382 0.052 Uiso calc U . R 1 . .
C C9D 0.7245(16) 0.1256(5) 0.9742(6) 0.040(2) Uani d U . . 1 . .
C C10D 0.7388(15) 0.0724(5) 0.9409(6) 0.036(2) Uani d U . . 1 . .
C C11D 0.7696(14) 0.0402(5) 0.9399(6) 0.034(3) Uani d U . . 1 . .
H H11D 0.8046 0.0287 0.9615 0.041 Uiso calc U . R 1 . .
C C12D 0.7362(14) 0.0290(5) 0.8993(6) 0.034(3) Uani d U . . 1 . .
H H12D 0.7445 0.0079 0.8884 0.041 Uiso calc U . R 1 . .
C C13D 0.6892(15) 0.0542(5) 0.8781(6) 0.034(2) Uani d U . . 1 . .
C C14D 0.6340(15) 0.0519(5) 0.8412(6) 0.034(2) Uani d U . . 1 . .
C C15D 0.5734(16) 0.0766(5) 0.8249(6) 0.038(2) Uani d U . . 1 . .
C C16D 0.5038(17) 0.0748(5) 0.7909(6) 0.040(3) Uani d U . . 1 . .
H H16D 0.4971 0.0577 0.7711 0.049 Uiso calc U . R 1 . .
C C17D 0.4477(17) 0.1022(5) 0.7917(7) 0.044(3) Uani d U . . 1 . .
H H17D 0.3938 0.1072 0.7732 0.053 Uiso calc U . R 1 . .
C C18D 0.4853(17) 0.1215(5) 0.8251(7) 0.044(3) Uani d U . . 1 . .
C C19D 0.6758(19) 0.2329(5) 0.9396(6) 0.051(3) Uani d U . . 1 . .
C C20D 0.7663(19) 0.2478(5) 0.9461(6) 0.053(3) Uani d U . . 1 . .
C C21D 0.7691(19) 0.2798(5) 0.9609(6) 0.054(3) Uani d U . . 1 . .
H H21D 0.8301 0.2911 0.963 0.065 Uiso calc U . R 1 . .
C C22D 0.6778(19) 0.2946(5) 0.9725(6) 0.054(3) Uani d U . . 1 . .
C C23D 0.5881(19) 0.2792(5) 0.9687(6) 0.051(3) Uani d U . . 1 . .
H H23D 0.5277 0.2892 0.9767 0.062 Uiso calc U . R 1 . .
C C24D 0.5902(19) 0.2476(5) 0.9521(7) 0.051(3) Uani d U . . 1 . .
C C25D 0.8601(18) 0.2333(6) 0.9312(7) 0.060(5) Uani d U . . 1 . .
H H25J 0.9139 0.2489 0.9336 0.09 Uiso calc U . R 1 . .
H H25K 0.8531 0.2267 0.901 0.09 Uiso calc U . R 1 . .
H H25L 0.8755 0.2145 0.9489 0.09 Uiso calc U . R 1 . .
C C26D 0.683(2) 0.3291(5) 0.9909(7) 0.065(5) Uani d U . . 1 . .
H H26J 0.633 0.3425 0.977 0.097 Uiso calc U . R 1 . .
H H26K 0.7493 0.3381 0.9854 0.097 Uiso calc U . R 1 . .
H H26L 0.6713 0.3286 1.022 0.097 Uiso calc U . R 1 . .
C C27D 0.4890(18) 0.2317(5) 0.9477(7) 0.057(5) Uani d U . . 1 . .
H H27J 0.497 0.2103 0.9352 0.085 Uiso calc U . R 1 . .
H H27K 0.4467 0.2447 0.9289 0.085 Uiso calc U . R 1 . .
H H27L 0.4582 0.2298 0.9762 0.085 Uiso calc U . R 1 . .
C C28D 0.6431(15) 0.0209(5) 0.8167(6) 0.033(2) Uani d U . . 1 . .
C C29D 0.5696(15) -0.0029(5) 0.8235(6) 0.032(3) Uani d U . . 1 . .
C C30D 0.5802(15) -0.0333(5) 0.8033(6) 0.034(3) Uani d U . . 1 . .
H H30D 0.5327 -0.0498 0.808 0.041 Uiso calc U . R 1 . .
C C31D 0.6621(15) -0.0384(5) 0.7764(6) 0.035(3) Uani d U . . 1 . .
C C32D 0.7305(15) -0.0145(5) 0.7683(6) 0.036(3) Uani d U . . 1 . .
H H32D 0.7852 -0.0186 0.7499 0.043 Uiso calc U . R 1 . .
C C33D 0.7199(15) 0.0161(5) 0.7873(6) 0.035(3) Uani d U . . 1 . .
C C34D 0.4827(15) 0.0018(5) 0.8526(7) 0.038(4) Uani d U . . 1 . .
H H34J 0.506 0.005 0.8822 0.058 Uiso calc U . R 1 . .
H H34K 0.4401 -0.0172 0.8514 0.058 Uiso calc U . R 1 . .
H H34L 0.445 0.0206 0.8433 0.058 Uiso calc U . R 1 . .
C C35D 0.6826(16) -0.0716(5) 0.7570(7) 0.041(4) Uani d U . . 1 . .
H H35J 0.6521 -0.073 0.7284 0.061 Uiso calc U . R 1 . .
H H35K 0.6545 -0.0881 0.7758 0.061 Uiso calc U . R 1 . .
H H35L 0.7544 -0.0748 0.7544 0.061 Uiso calc U . R 1 . .
C C36D 0.7958(17) 0.0416(5) 0.7790(7) 0.046(5) Uani d U . . 1 . .
H H36J 0.7623 0.062 0.7736 0.069 Uiso calc U . R 1 . .
H H36K 0.8355 0.0357 0.7538 0.069 Uiso calc U . R 1 . .
H H36L 0.8391 0.0436 0.8042 0.069 Uiso calc U . R 1 . .
C C37D 0.7870(15) 0.0803(5) 1.0160(6) 0.041(3) Uani d U . . 1 . .
H H37G 0.7763 0.0568 1.0163 0.049 Uiso calc U . R 1 . .
H H37H 0.7493 0.0896 1.0403 0.049 Uiso calc U . R 1 . .
C C38D 0.8968(17) 0.0872(5) 1.0223(7) 0.043(3) Uani d U . . 1 . .
C C39D 0.9369(16) 0.0814(5) 1.0618(8) 0.045(3) Uani d U . . 1 . .
H H39D 0.8952 0.0731 1.0839 0.054 Uiso calc U . R 1 . .
C C40D 1.0362(17) 0.0869(5) 1.0712(8) 0.049(3) Uani d U . . 1 . .
H H40D 1.0617 0.0829 1.0993 0.059 Uiso calc U . R 1 . .
C C41D 1.0988(18) 0.0986(5) 1.0379(7) 0.051(3) Uani d U . . 1 . .
H H41D 1.1675 0.1019 1.043 0.061 Uiso calc U . R 1 . .
C C42D 1.0587(17) 0.1052(6) 0.9984(8) 0.052(3) Uani d U . . 1 . .
H H42D 1.0996 0.1134 0.976 0.063 Uiso calc U . R 1 . .
C C43D 0.9563(16) 0.0997(5) 0.9907(7) 0.049(3) Uani d U . . 1 . .
H H43D 0.9287 0.1048 0.9634 0.058 Uiso calc U . R 1 . .
C C1H 0.943(3) 0.1990(10) 0.0586(14) 0.164(11) Uani d U . D 1 . .
H H1H1 0.9115 0.192 0.0316 0.246 Uiso calc U . R 1 . .
H H1H2 0.963 0.1802 0.0753 0.246 Uiso calc U . R 1 . .
H H1H3 1.0007 0.2122 0.0521 0.246 Uiso calc U . R 1 . .
C C2H 0.870(3) 0.2182(9) 0.0843(14) 0.161(10) Uani d U . D 1 . .
H H2H1 0.8944 0.2178 0.1143 0.193 Uiso calc U . R 1 . .
H H2H2 0.8074 0.2056 0.0842 0.193 Uiso calc U . R 1 . .
C C3H 0.838(3) 0.2523(8) 0.0762(13) 0.159(9) Uani d U . D 1 . .
H H3H1 0.7916 0.2595 0.0988 0.191 Uiso calc U . R 1 . .
H H3H2 0.8053 0.2542 0.0478 0.191 Uiso calc U . R 1 . .
C C4H 0.932(3) 0.2721(8) 0.0772(15) 0.156(9) Uani d U . D 1 . .
H H4H1 0.9668 0.269 0.1049 0.188 Uiso calc U . R 1 . .
H H4H2 0.9766 0.2655 0.0535 0.188 Uiso calc U . R 1 . .
C C5H 0.903(3) 0.3066(8) 0.0720(13) 0.156(9) Uani d U . D 1 . .
H H5H1 0.8706 0.3089 0.0436 0.187 Uiso calc U . R 1 . .
H H5H2 0.8525 0.3116 0.0942 0.187 Uiso calc U . R 1 . .
C C6H 0.982(3) 0.3317(10) 0.0750(13) 0.147(11) Uani d U . D 1 . .
H H6H1 0.9803 0.3416 0.1036 0.221 Uiso calc U . R 1 . .
H H6H2 0.9705 0.3482 0.053 0.221 Uiso calc U . R 1 . .
H H6H3 1.0472 0.3219 0.0703 0.221 Uiso calc U . R 1 . .
C C1S -0.074(5) 0.1134(15) 0.854(3) 0.27(2) Uani d U . D 1 . .
H H1S1 -0.0614 0.1054 0.8834 0.412 Uiso calc U . . 1 . .
H H1S2 -0.045 0.0987 0.8331 0.412 Uiso calc U . . 1 . .
H H1S3 -0.146 0.1148 0.8495 0.412 Uiso calc U . . 1 . .
C C2S -0.029(5) 0.1460(16) 0.849(2) 0.28(2) Uani d U . D 1 . .
H H2S1 -0.0788 0.1624 0.857 0.338 Uiso calc U . R 1 . .
H H2S2 -0.0107 0.1493 0.8186 0.338 Uiso calc U . R 1 . .
C C3S 0.062(5) 0.1503(16) 0.877(2) 0.28(2) Uani d U . D 1 . .
H H3S1 0.0651 0.1304 0.8942 0.338 Uiso calc U . R 1 . .
H H3S2 0.1178 0.149 0.8564 0.338 Uiso calc U . R 1 . .
C C4S 0.090(5) 0.1763(16) 0.908(2) 0.28(2) Uani d U . D 1 . .
H H4S1 0.0533 0.1737 0.9349 0.339 Uiso calc U . R 1 . .
H H4S2 0.0727 0.1974 0.8952 0.339 Uiso calc U . R 1 . .
C C5S 0.200(5) 0.1754(17) 0.917(2) 0.28(2) Uani d U . D 1 . .
H H5S1 0.2223 0.1546 0.9286 0.341 Uiso calc U . R 1 . .
H H5S2 0.2408 0.1816 0.8915 0.341 Uiso calc U . R 1 . .
C C6S 0.191(5) 0.2012(16) 0.950(2) 0.29(2) Uani d U . D 1 . .
H H6S1 0.1575 0.1928 0.9753 0.432 Uiso calc U . R 1 . .
H H6S2 0.1534 0.2192 0.938 0.432 Uiso calc U . R 1 . .
H H6S3 0.2579 0.2085 0.9578 0.432 Uiso calc U . R 1 . .
C C1T 1.0667(18) 0.3917(5) 0.4180(8) 0.056(5) Uani d U . . 1 . .
H H1T1 1.0643 0.4096 0.3975 0.083 Uiso calc U . R 1 . .
H H1T2 1.1352 0.3885 0.4277 0.083 Uiso calc U . R 1 . .
H H1T3 1.0243 0.3965 0.4428 0.083 Uiso calc U . R 1 . .
C C2T 1.0311(18) 0.3622(6) 0.3966(8) 0.061(4) Uani d U . . 1 . .
H H2T1 1.0708 0.3587 0.3702 0.074 Uiso calc U . R 1 . .
H H2T2 1.0431 0.3438 0.4161 0.074 Uiso calc U . R 1 . .
C C3T 0.9258(18) 0.3626(6) 0.3849(8) 0.064(4) Uani d U . . 1 . .
H H3T1 0.9158 0.3803 0.364 0.076 Uiso calc U . R 1 . .
H H3T2 0.8876 0.3681 0.4111 0.076 Uiso calc U . R 1 . .
C C4T 0.8803(19) 0.3331(6) 0.3659(8) 0.066(4) Uani d U . . 1 . .
H H4T1 0.8931 0.315 0.3857 0.079 Uiso calc U . R 1 . .
H H4T2 0.9146 0.3283 0.3384 0.079 Uiso calc U . R 1 . .
C C5T 0.7708(19) 0.3346(6) 0.3573(9) 0.070(4) Uani d U . . 1 . .
H H5T1 0.7362 0.3399 0.3845 0.084 Uiso calc U . R 1 . .
H H5T2 0.7578 0.3523 0.3368 0.084 Uiso calc U . R 1 . .
C C6T 0.728(2) 0.3049(6) 0.3397(8) 0.068(5) Uani d U . . 1 . .
H H6T1 0.7466 0.3027 0.3093 0.102 Uiso calc U . R 1 . .
H H6T2 0.6556 0.3056 0.3422 0.102 Uiso calc U . R 1 . .
H H6T3 0.7534 0.2865 0.3559 0.102 Uiso calc U . R 1 . .
C C1X 0.025(2) 0.1651(7) 0.1852(9) 0.075(6) Uani d U . . 1 . .
H H1X1 0.0123 0.1625 0.1543 0.112 Uiso calc U . R 1 . .
H H1X2 -0.0077 0.1476 0.2011 0.112 Uiso calc U . R 1 . .
H H1X3 0.0962 0.1645 0.1907 0.112 Uiso calc U . R 1 . .
C C2X -0.017(2) 0.1973(6) 0.2003(8) 0.068(4) Uani d U . . 1 . .
H H2X1 -0.0281 0.1966 0.2319 0.081 Uiso calc U . R 1 . .
H H2X2 -0.0826 0.201 0.1864 0.081 Uiso calc U . R 1 . .
C C3X 0.0542(19) 0.2257(6) 0.1890(9) 0.065(4) Uani d U . . 1 . .
H H3X1 0.1174 0.223 0.2048 0.078 Uiso calc U . R 1 . .
H H3X2 0.0689 0.2254 0.1578 0.078 Uiso calc U . R 1 . .
C C4X 0.0074(19) 0.2578(6) 0.2011(8) 0.062(4) Uani d U . . 1 . .
H H4X1 -0.0094 0.2575 0.2322 0.075 Uiso calc U . R 1 . .
H H4X2 -0.0552 0.2604 0.1848 0.075 Uiso calc U . R 1 . .
C C5X 0.0749(18) 0.2868(6) 0.1920(8) 0.063(4) Uani d U . . 1 . .
H H5X1 0.1365 0.2845 0.2091 0.075 Uiso calc U . R 1 . .
H H5X2 0.0937 0.2866 0.1611 0.075 Uiso calc U . R 1 . .
C C6X 0.0302(19) 0.3181(6) 0.2020(8) 0.063(5) Uani d U . . 1 . .
H H6X1 -0.0244 0.3223 0.1819 0.094 Uiso calc U . R 1 . .
H H6X2 0.0804 0.3349 0.1992 0.094 Uiso calc U . R 1 . .
H H6X3 0.0046 0.3179 0.2315 0.094 Uiso calc U . R 1 . .
Cu Cu1A 0.56597(18) 0.09418(6) 0.08988(7) 0.0314(6) Uani d U . . 1 . .
Cu Cu1B 0.41987(16) 0.40913(5) 0.18054(7) 0.0217(5) Uani d U . . 1 . .
Cu Cu1C 0.31492(19) 0.37912(5) 0.38513(7) 0.0335(6) Uani d U . . 1 . .
Cu Cu1D 0.6564(2) 0.12453(6) 0.88530(8) 0.0385(6) Uani d U . . 1 . .
N N1A 0.6844(11) 0.0807(4) 0.1214(5) 0.032(2) Uani d U . . 1 . .
N N2A 0.5730(11) 0.0543(4) 0.0561(5) 0.032(2) Uani d U . . 1 . .
N N3A 0.4908(13) 0.1131(4) 0.0434(5) 0.036(2) Uani d U . . 1 . .
N N4A 0.5090(13) 0.1235(4) 0.1324(5) 0.036(2) Uani d U . . 1 . .
N N5A 0.4999(12) 0.0721(4) -0.0096(5) 0.032(2) Uani d U . . 1 . .
N N1B 0.3048(10) 0.4231(3) 0.1474(5) 0.022(2) Uani d U . . 1 . .
N N2B 0.4143(10) 0.4478(3) 0.2144(4) 0.022(2) Uani d U . . 1 . .
N N3B 0.4862(11) 0.3882(4) 0.2280(5) 0.027(2) Uani d U . . 1 . .
N N4B 0.4774(11) 0.3790(3) 0.1390(5) 0.024(2) Uani d U . . 1 . .
N N5B 0.4805(11) 0.4309(3) 0.2808(4) 0.023(2) Uani d U . . 1 . .
N N1C 0.2870(15) 0.3382(4) 0.4122(5) 0.049(2) Uani d U . . 1 . .
N N2C 0.2712(12) 0.3629(4) 0.3296(5) 0.034(2) Uani d U . . 1 . .
N N3C 0.2892(12) 0.4224(4) 0.3659(4) 0.028(2) Uani d U . . 1 . .
N N4C 0.4137(12) 0.3948(4) 0.4259(5) 0.034(2) Uani d U . . 1 . .
N N5C 0.2336(11) 0.4128(4) 0.2933(4) 0.029(2) Uani d U . . 1 . .
N N1D 0.6800(14) 0.1653(4) 0.8568(5) 0.048(2) Uani d U . . 1 . .
N N2D 0.7013(13) 0.1417(4) 0.9394(5) 0.041(2) Uani d U . . 1 . .
N N3D 0.6936(12) 0.0817(4) 0.9046(5) 0.035(2) Uani d U . . 1 . .
N N4D 0.5590(13) 0.1061(4) 0.8457(5) 0.039(2) Uani d U . . 1 . .
N N5D 0.7483(13) 0.0936(4) 0.9750(5) 0.039(2) Uani d U . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C1A . 1.87(2) ?
Br2A C18A . 1.87(2) ?
Br1B C1B . 1.891(17) ?
Br2B C18B . 1.832(18) ?
Br1C C1C . 1.88(2) ?
Br2C C18C . 1.882(19) ?
Br1D C1D . 1.85(2) ?
Br2D C18D . 1.86(2) ?
C1A N1A . 1.34(2) ?
C1A C2A . 1.39(3) ?
C2A C3A . 1.41(3) ?
C2A H2A . 0.95 ?
C3A C4A . 1.41(3) ?
C3A H3A . 0.95 ?
C4A N1A . 1.40(2) ?
C4A C5A . 1.41(3) ?
C5A C6A . 1.37(3) ?
C5A C19A . 1.51(3) ?
C6A N2A . 1.38(2) ?
C6A C7A . 1.45(3) ?
C7A C8A . 1.34(3) ?
C7A H7A . 0.95 ?
C8A C9A . 1.39(3) ?
C8A H8A . 0.95 ?
C9A N5A . 1.36(2) ?
C9A N2A . 1.38(2) ?
C10A N5A . 1.35(2) ?
C10A N3A . 1.36(2) ?
C10A C11A . 1.42(3) ?
C11A C12A . 1.37(3) ?
C11A H11A . 0.95 ?
C12A C13A . 1.41(3) ?
C12A H12A . 0.95 ?
C13A C14A . 1.38(3) ?
C13A N3A . 1.42(3) ?
C14A C15A . 1.37(3) ?
C14A C28A . 1.54(3) ?
C15A N4A . 1.38(3) ?
C15A C16A . 1.45(3) ?
C16A C17A . 1.41(3) ?
C16A H16A . 0.95 ?
C17A C18A . 1.35(3) ?
C17A H17A . 0.95 ?
C18A N4A . 1.38(2) ?
C19A C20A . 1.36(3) ?
C19A C24A . 1.42(3) ?
C20A C21A . 1.40(3) ?
C20A C25A . 1.54(3) ?
C21A C22A . 1.38(3) ?
C21A H21A . 0.95 ?
C22A C23A . 1.40(3) ?
C22A C26A . 1.51(3) ?
C23A C24A . 1.40(3) ?
C23A H23A . 0.95 ?
C24A C27A . 1.51(3) ?
C25A H25A . 0.98 ?
C25A H25B . 0.98 ?
C25A H25C . 0.98 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A C33A . 1.40(3) ?
C28A C29A . 1.42(3) ?
C29A C30A . 1.42(3) ?
C29A C34A . 1.45(3) ?
C30A C31A . 1.35(3) ?
C30A H30A . 0.95 ?
C31A C32A . 1.35(3) ?
C31A C35A . 1.55(3) ?
C32A C33A . 1.45(3) ?
C32A H32A . 0.95 ?
C33A C36A . 1.46(3) ?
C34A H34A . 0.98 ?
C34A H34B . 0.98 ?
C34A H34C . 0.98 ?
C35A H35A . 0.98 ?
C35A H35B . 0.98 ?
C35A H35C . 0.98 ?
C36A H36A . 0.98 ?
C36A H36B . 0.98 ?
C36A H36C . 0.98 ?
C37A C38A . 1.45(3) ?
C37A N5A . 1.50(2) ?
C37A H37A . 0.99 ?
C37A H37B . 0.99 ?
C38A C39A . 1.41(3) ?
C38A C43A . 1.43(3) ?
C39A C40A . 1.38(3) ?
C39A H39A . 0.95 ?
C40A C41A . 1.35(3) ?
C40A H40A . 0.95 ?
C41A C42A . 1.40(3) ?
C41A H41A . 0.95 ?
C42A C43A . 1.33(3) ?
C42A H42A . 0.95 ?
C43A H43A . 0.95 ?
C1B N1B . 1.33(2) ?
C1B C2B . 1.40(2) ?
C2B C3B . 1.39(2) ?
C2B H2B . 0.95 ?
C3B C4B . 1.39(2) ?
C3B H3B . 0.95 ?
C4B C5B . 1.40(2) ?
C4B N1B . 1.41(2) ?
C5B C6B . 1.41(2) ?
C5B C19B . 1.50(2) ?
C6B N2B . 1.41(2) ?
C6B C7B . 1.42(2) ?
C7B C8B . 1.38(2) ?
C7B H7B . 0.95 ?
C8B C9B . 1.44(2) ?
C8B H8B . 0.95 ?
C9B N2B . 1.31(2) ?
C9B N5B . 1.38(2) ?
C10B N5B . 1.36(2) ?
C10B N3B . 1.38(2) ?
C10B C11B . 1.42(3) ?
C11B C12B . 1.34(3) ?
C11B H11B . 0.95 ?
C12B C13B . 1.44(2) ?
C12B H12B . 0.95 ?
C13B C14B . 1.37(3) ?
C13B N3B . 1.38(2) ?
C14B C15B . 1.47(3) ?
C14B C28B . 1.50(3) ?
C15B N4B . 1.39(2) ?
C15B C16B . 1.40(3) ?
C16B C17B . 1.40(3) ?
C16B H16B . 0.95 ?
C17B C18B . 1.39(3) ?
C17B H17B . 0.95 ?
C18B N4B . 1.35(2) ?
C19B C20B . 1.36(3) ?
C19B C24B . 1.41(3) ?
C20B C21B . 1.42(3) ?
C20B C25B . 1.52(3) ?
C21B C22B . 1.37(3) ?
C21B H21B . 0.95 ?
C22B C23B . 1.38(3) ?
C22B C26B . 1.50(3) ?
C23B C24B . 1.42(3) ?
C23B H23B . 0.95 ?
C24B C27B . 1.49(3) ?
C25B H25D . 0.98 ?
C25B H25E . 0.98 ?
C25B H25F . 0.98 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B C33B . 1.37(3) ?
C28B C29B . 1.42(3) ?
C29B C30B . 1.42(3) ?
C29B C34B . 1.46(3) ?
C30B C31B . 1.38(3) ?
C30B H30B . 0.95 ?
C31B C32B . 1.38(3) ?
C31B C35B . 1.52(3) ?
C32B C33B . 1.38(3) ?
C32B H32B . 0.95 ?
C33B C36B . 1.52(3) ?
C34B H34D . 0.98 ?
C34B H34E . 0.98 ?
C34B H34F . 0.98 ?
C35B H35D . 0.98 ?
C35B H35E . 0.98 ?
C35B H35F . 0.98 ?
C36B H36D . 0.98 ?
C36B H36E . 0.98 ?
C36B H36F . 0.98 ?
C37B N5B . 1.49(2) ?
C37B C38B . 1.50(3) ?
C37B H37C . 0.99 ?
C37B H37D . 0.99 ?
C38B C43B . 1.38(3) ?
C38B C39B . 1.38(2) ?
C39B C40B . 1.37(3) ?
C39B H39B . 0.95 ?
C40B C41B . 1.39(3) ?
C40B H40B . 0.95 ?
C41B C42B . 1.38(3) ?
C41B H41B . 0.95 ?
C42B C43B . 1.34(3) ?
C42B H42B . 0.95 ?
C43B H43B . 0.95 ?
C1C N1C . 1.35(3) ?
C1C C2C . 1.42(3) ?
C2C C3C . 1.39(3) ?
C2C H2C . 0.95 ?
C3C C4C . 1.47(3) ?
C3C H3C . 0.95 ?
C4C N1C . 1.38(3) ?
C4C C5C . 1.40(3) ?
C5C C6C . 1.38(3) ?
C5C C19C . 1.47(3) ?
C6C N2C . 1.38(2) ?
C6C C7C . 1.44(3) ?
C7C C8C . 1.27(3) ?
C7C H7C . 0.95 ?
C8C C9C . 1.42(2) ?
C8C H8C . 0.95 ?
C9C N5C . 1.35(2) ?
C9C N2C . 1.39(2) ?
C10C N3C . 1.37(2) ?
C10C C11C . 1.39(3) ?
C10C N5C . 1.41(2) ?
C11C C12C . 1.34(3) ?
C11C H11C . 0.95 ?
C12C C13C . 1.43(3) ?
C12C H12C . 0.95 ?
C13C N3C . 1.38(2) ?
C13C C14C . 1.40(3) ?
C14C C15C . 1.44(3) ?
C14C C28C . 1.52(3) ?
C15C C16C . 1.37(3) ?
C15C N4C . 1.42(2) ?
C16C C17C . 1.40(3) ?
C16C H16C . 0.95 ?
C17C C18C . 1.37(3) ?
C17C H17C . 0.95 ?
C18C N4C . 1.36(3) ?
C19C C24C . 1.35(3) ?
C19C C20C . 1.45(3) ?
C20C C21C . 1.40(3) ?
C20C C25C . 1.49(3) ?
C21C C22C . 1.41(3) ?
C21C H21C . 0.95 ?
C22C C23C . 1.38(3) ?
C22C C26C . 1.53(3) ?
C23C C24C . 1.43(3) ?
C23C H23C . 0.95 ?
C24C C27C . 1.51(3) ?
C25C H25G . 0.98 ?
C25C H25H . 0.98 ?
C25C H25I . 0.98 ?
C26C H26G . 0.98 ?
C26C H26H . 0.98 ?
C26C H26I . 0.98 ?
C27C H27G . 0.98 ?
C27C H27H . 0.98 ?
C27C H27I . 0.98 ?
C28C C33C . 1.38(3) ?
C28C C29C . 1.41(3) ?
C29C C30C . 1.38(2) ?
C29C C34C . 1.50(3) ?
C30C C31C . 1.39(3) ?
C30C H30C . 0.95 ?
C31C C32C . 1.35(3) ?
C31C C35C . 1.50(3) ?
C32C C33C . 1.36(3) ?
C32C H32C . 0.95 ?
C33C C36C . 1.52(3) ?
C34C H34G . 0.98 ?
C34C H34H . 0.98 ?
C34C H34I . 0.98 ?
C35C H35G . 0.98 ?
C35C H35H . 0.98 ?
C35C H35I . 0.98 ?
C36C H36G . 0.98 ?
C36C H36H . 0.98 ?
C36C H36I . 0.98 ?
C37C N5C . 1.48(2) ?
C37C C38C . 1.51(3) ?
C37C H37E . 0.99 ?
C37C H37F . 0.99 ?
C38C C39C . 1.38(3) ?
C38C C43C . 1.42(2) ?
C39C C40C . 1.36(3) ?
C39C H39C . 0.95 ?
C40C C41C . 1.37(3) ?
C40C H40C . 0.95 ?
C41C C42C . 1.36(3) ?
C41C H41C . 0.95 ?
C42C C43C . 1.37(3) ?
C42C H42C . 0.95 ?
C43C H43C . 0.95 ?
C1D C2D . 1.36(3) ?
C1D N1D . 1.42(3) ?
C2D C3D . 1.41(3) ?
C2D H2D . 0.95 ?
C3D C4D . 1.38(3) ?
C3D H3D . 0.95 ?
C4D N1D . 1.42(3) ?
C4D C5D . 1.43(3) ?
C5D C6D . 1.37(3) ?
C5D C19D . 1.52(3) ?
C6D N2D . 1.38(3) ?
C6D C7D . 1.48(3) ?
C7D C8D . 1.35(3) ?
C7D H7D . 0.95 ?
C8D C9D . 1.42(3) ?
C8D H8D . 0.95 ?
C9D N2D . 1.31(3) ?
C9D N5D . 1.37(3) ?
C10D N3D . 1.34(2) ?
C10D N5D . 1.38(3) ?
C10D C11D . 1.41(3) ?
C11D C12D . 1.42(3) ?
C11D H11D . 0.95 ?
C12D C13D . 1.39(3) ?
C12D H12D . 0.95 ?
C13D C14D . 1.37(3) ?
C13D N3D . 1.41(2) ?
C14D C15D . 1.41(3) ?
C14D C28D . 1.50(3) ?
C15D N4D . 1.41(3) ?
C15D C16D . 1.41(3) ?
C16D C17D . 1.37(3) ?
C16D H16D . 0.95 ?
C17D C18D . 1.41(3) ?
C17D H17D . 0.95 ?
C18D N4D . 1.34(3) ?
C19D C24D . 1.36(3) ?
C19D C20D . 1.39(3) ?
C20D C21D . 1.41(3) ?
C20D C25D . 1.48(3) ?
C21D C22D . 1.42(3) ?
C21D H21D . 0.95 ?
C22D C23D . 1.38(3) ?
C22D C26D . 1.55(3) ?
C23D C24D . 1.42(3) ?
C23D H23D . 0.95 ?
C24D C27D . 1.52(3) ?
C25D H25J . 0.98 ?
C25D H25K . 0.98 ?
C25D H25L . 0.98 ?
C26D H26J . 0.98 ?
C26D H26K . 0.98 ?
C26D H26L . 0.98 ?
C27D H27J . 0.98 ?
C27D H27K . 0.98 ?
C27D H27L . 0.98 ?
C28D C33D . 1.40(3) ?
C28D C29D . 1.42(3) ?
C29D C30D . 1.42(3) ?
C29D C34D . 1.49(3) ?
C30D C31D . 1.40(3) ?
C30D H30D . 0.95 ?
C31D C32D . 1.38(3) ?
C31D C35D . 1.53(3) ?
C32D C33D . 1.41(3) ?
C32D H32D . 0.95 ?
C33D C36D . 1.50(3) ?
C34D H34J . 0.98 ?
C34D H34K . 0.98 ?
C34D H34L . 0.98 ?
C35D H35J . 0.98 ?
C35D H35K . 0.98 ?
C35D H35L . 0.98 ?
C36D H36J . 0.98 ?
C36D H36K . 0.98 ?
C36D H36L . 0.98 ?
C37D N5D . 1.48(2) ?
C37D C38D . 1.52(3) ?
C37D H37G . 0.99 ?
C37D H37H . 0.99 ?
C38D C39D . 1.36(3) ?
C38D C43D . 1.37(3) ?
C39D C40D . 1.39(3) ?
C39D H39D . 0.95 ?
C40D C41D . 1.42(3) ?
C40D H40D . 0.95 ?
C41D C42D . 1.37(3) ?
C41D H41D . 0.95 ?
C42D C43D . 1.42(3) ?
C42D H42D . 0.95 ?
C43D H43D . 0.95 ?
C1H C2H . 1.501(14) ?
C1H H1H1 . 0.98 ?
C1H H1H2 . 0.98 ?
C1H H1H3 . 0.98 ?
C2H C3H . 1.502(14) ?
C2H H2H1 . 0.99 ?
C2H H2H2 . 0.99 ?
C3H C4H . 1.507(14) ?
C3H H3H1 . 0.99 ?
C3H H3H2 . 0.99 ?
C4H C5H . 1.500(14) ?
C4H H4H1 . 0.99 ?
C4H H4H2 . 0.99 ?
C5H C6H . 1.497(14) ?
C5H H5H1 . 0.99 ?
C5H H5H2 . 0.99 ?
C6H H6H1 . 0.98 ?
C6H H6H2 . 0.98 ?
C6H H6H3 . 0.98 ?
C1S C2S . 1.498(15) ?
C1S H1S1 . 0.98 ?
C1S H1S2 . 0.98 ?
C1S H1S3 . 0.98 ?
C2S C3S . 1.505(15) ?
C2S H2S1 . 0.99 ?
C2S H2S2 . 0.99 ?
C3S C4S . 1.497(15) ?
C3S H3S1 . 0.99 ?
C3S H3S2 . 0.99 ?
C4S C5S . 1.500(15) ?
C4S H4S1 . 0.99 ?
C4S H4S2 . 0.99 ?
C5S C6S . 1.494(15) ?
C5S H5S1 . 0.99 ?
C5S H5S2 . 0.99 ?
C6S H6S1 . 0.98 ?
C6S H6S2 . 0.98 ?
C6S H6S3 . 0.98 ?
C1T C2T . 1.48(3) ?
C1T H1T1 . 0.98 ?
C1T H1T2 . 0.98 ?
C1T H1T3 . 0.98 ?
C2T C3T . 1.47(3) ?
C2T H2T1 . 0.99 ?
C2T H2T2 . 0.99 ?
C3T C4T . 1.49(3) ?
C3T H3T1 . 0.99 ?
C3T H3T2 . 0.99 ?
C4T C5T . 1.50(3) ?
C4T H4T1 . 0.99 ?
C4T H4T2 . 0.99 ?
C5T C6T . 1.47(3) ?
C5T H5T1 . 0.99 ?
C5T H5T2 . 0.99 ?
C6T H6T1 . 0.98 ?
C6T H6T2 . 0.98 ?
C6T H6T3 . 0.98 ?
C1X C2X . 1.53(4) ?
C1X H1X1 . 0.98 ?
C1X H1X2 . 0.98 ?
C1X H1X3 . 0.98 ?
C2X C3X . 1.57(3) ?
C2X H2X1 . 0.99 ?
C2X H2X2 . 0.99 ?
C3X C4X . 1.53(3) ?
C3X H3X1 . 0.99 ?
C3X H3X2 . 0.99 ?
C4X C5X . 1.54(3) ?
C4X H4X1 . 0.99 ?
C4X H4X2 . 0.99 ?
C5X C6X . 1.47(3) ?
C5X H5X1 . 0.99 ?
C5X H5X2 . 0.99 ?
C6X H6X1 . 0.98 ?
C6X H6X2 . 0.98 ?
C6X H6X3 . 0.98 ?
Cu1A N3A . 1.933(16) ?
Cu1A N1A . 1.956(16) ?
Cu1A N4A . 1.956(15) ?
Cu1A N2A . 1.968(16) ?
Cu1B N2B . 1.928(15) ?
Cu1B N3B . 1.931(15) ?
Cu1B N1B . 1.951(14) ?
Cu1B N4B . 1.961(14) ?
Cu1C N3C . 1.934(15) ?
Cu1C N1C . 1.938(17) ?
Cu1C N2C . 1.941(15) ?
Cu1C N4C . 1.950(16) ?
Cu1D N2D . 1.923(16) ?
Cu1D N1D . 1.946(17) ?
Cu1D N3D . 1.949(17) ?
Cu1D N4D . 1.955(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1A C1A C2A . . 113.4(18) ?
N1A C1A Br1A . . 122.1(15) ?
C2A C1A Br1A . . 124.5(15) ?
C1A C2A C3A . . 105.7(18) ?
C1A C2A H2A . . 127.2 ?
C3A C2A H2A . . 127.2 ?
C4A C3A C2A . . 105.9(18) ?
C4A C3A H3A . . 127.1 ?
C2A C3A H3A . . 127.1 ?
N1A C4A C3A . . 110.0(16) ?
N1A C4A C5A . . 122.4(17) ?
C3A C4A C5A . . 126.8(19) ?
C6A C5A C4A . . 124.3(18) ?
C6A C5A C19A . . 119.0(17) ?
C4A C5A C19A . . 116.6(17) ?
C5A C6A N2A . . 124.9(17) ?
C5A C6A C7A . . 128.1(19) ?
N2A C6A C7A . . 106.7(16) ?
C8A C7A C6A . . 107.9(18) ?
C8A C7A H7A . . 126.0 ?
C6A C7A H7A . . 126.0 ?
C7A C8A C9A . . 108.3(18) ?
C7A C8A H8A . . 125.9 ?
C9A C8A H8A . . 125.9 ?
N5A C9A N2A . . 120.6(17) ?
N5A C9A C8A . . 130.0(18) ?
N2A C9A C8A . . 109.4(17) ?
N5A C10A N3A . . 122.7(18) ?
N5A C10A C11A . . 126.9(17) ?
N3A C10A C11A . . 110.3(17) ?
C12A C11A C10A . . 106.9(18) ?
C12A C11A H11A . . 126.5 ?
C10A C11A H11A . . 126.5 ?
C11A C12A C13A . . 108.0(19) ?
C11A C12A H12A . . 126.0 ?
C13A C12A H12A . . 126.0 ?
C14A C13A C12A . . 128.(2) ?
C14A C13A N3A . . 123.5(18) ?
C12A C13A N3A . . 108.5(17) ?
C15A C14A C13A . . 124.7(19) ?
C15A C14A C28A . . 118.5(18) ?
C13A C14A C28A . . 115.7(18) ?
C14A C15A N4A . . 126.7(18) ?
C14A C15A C16A . . 124.7(19) ?
N4A C15A C16A . . 108.6(17) ?
C17A C16A C15A . . 106.1(18) ?
C17A C16A H16A . . 126.9 ?
C15A C16A H16A . . 126.9 ?
C18A C17A C16A . . 106.5(18) ?
C18A C17A H17A . . 126.8 ?
C16A C17A H17A . . 126.8 ?
C17A C18A N4A . . 113.3(18) ?
C17A C18A Br2A . . 123.8(15) ?
N4A C18A Br2A . . 122.9(15) ?
C20A C19A C24A . . 120.3(19) ?
C20A C19A C5A . . 121.2(18) ?
C24A C19A C5A . . 118.4(17) ?
C19A C20A C21A . . 121.4(19) ?
C19A C20A C25A . . 121.8(18) ?
C21A C20A C25A . . 116.8(18) ?
C22A C21A C20A . . 119.8(19) ?
C22A C21A H21A . . 120.1 ?
C20A C21A H21A . . 120.1 ?
C21A C22A C23A . . 119.0(19) ?
C21A C22A C26A . . 120.(2) ?
C23A C22A C26A . . 120.6(19) ?
C24A C23A C22A . . 121.8(19) ?
C24A C23A H23A . . 119.1 ?
C22A C23A H23A . . 119.1 ?
C23A C24A C19A . . 117.7(18) ?
C23A C24A C27A . . 121.4(18) ?
C19A C24A C27A . . 120.9(18) ?
C20A C25A H25A . . 109.5 ?
C20A C25A H25B . . 109.5 ?
H25A C25A H25B . . 109.5 ?
C20A C25A H25C . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
C22A C26A H26A . . 109.5 ?
C22A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C22A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C24A C27A H27A . . 109.5 ?
C24A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C24A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C33A C28A C29A . . 121.(2) ?
C33A C28A C14A . . 117.(2) ?
C29A C28A C14A . . 121.1(19) ?
C30A C29A C28A . . 119.(2) ?
C30A C29A C34A . . 121.(2) ?
C28A C29A C34A . . 121.(2) ?
C31A C30A C29A . . 120.(2) ?
C31A C30A H30A . . 120.1 ?
C29A C30A H30A . . 120.1 ?
C32A C31A C30A . . 123.(2) ?
C32A C31A C35A . . 117.(2) ?
C30A C31A C35A . . 120.(2) ?
C31A C32A C33A . . 120.(2) ?
C31A C32A H32A . . 120.1 ?
C33A C32A H32A . . 120.1 ?
C28A C33A C32A . . 117.(2) ?
C28A C33A C36A . . 121.(2) ?
C32A C33A C36A . . 121.(2) ?
C29A C34A H34A . . 109.5 ?
C29A C34A H34B . . 109.5 ?
H34A C34A H34B . . 109.5 ?
C29A C34A H34C . . 109.5 ?
H34A C34A H34C . . 109.5 ?
H34B C34A H34C . . 109.5 ?
C31A C35A H35A . . 109.5 ?
C31A C35A H35B . . 109.5 ?
H35A C35A H35B . . 109.5 ?
C31A C35A H35C . . 109.5 ?
H35A C35A H35C . . 109.5 ?
H35B C35A H35C . . 109.5 ?
C33A C36A H36A . . 109.5 ?
C33A C36A H36B . . 109.5 ?
H36A C36A H36B . . 109.5 ?
C33A C36A H36C . . 109.5 ?
H36A C36A H36C . . 109.5 ?
H36B C36A H36C . . 109.5 ?
C38A C37A N5A . . 116.0(16) ?
C38A C37A H37A . . 108.3 ?
N5A C37A H37A . . 108.3 ?
C38A C37A H37B . . 108.3 ?
N5A C37A H37B . . 108.3 ?
H37A C37A H37B . . 107.4 ?
C39A C38A C43A . . 116.5(18) ?
C39A C38A C37A . . 120.8(18) ?
C43A C38A C37A . . 122.7(17) ?
C40A C39A C38A . . 121.(2) ?
C40A C39A H39A . . 119.3 ?
C38A C39A H39A . . 119.3 ?
C41A C40A C39A . . 120.(2) ?
C41A C40A H40A . . 120.2 ?
C39A C40A H40A . . 120.2 ?
C40A C41A C42A . . 120.(2) ?
C40A C41A H41A . . 120.1 ?
C42A C41A H41A . . 120.1 ?
C43A C42A C41A . . 122.(2) ?
C43A C42A H42A . . 119.1 ?
C41A C42A H42A . . 119.1 ?
C42A C43A C38A . . 120.(2) ?
C42A C43A H43A . . 119.8 ?
C38A C43A H43A . . 119.8 ?
N1B C1B C2B . . 115.3(15) ?
N1B C1B Br1B . . 119.9(13) ?
C2B C1B Br1B . . 124.8(13) ?
C3B C2B C1B . . 102.9(16) ?
C3B C2B H2B . . 128.6 ?
C1B C2B H2B . . 128.6 ?
C4B C3B C2B . . 109.0(16) ?
C4B C3B H3B . . 125.5 ?
C2B C3B H3B . . 125.5 ?
C3B C4B C5B . . 127.2(17) ?
C3B C4B N1B . . 109.1(15) ?
C5B C4B N1B . . 123.0(15) ?
C4B C5B C6B . . 124.5(16) ?
C4B C5B C19B . . 118.7(15) ?
C6B C5B C19B . . 116.6(15) ?
C5B C6B N2B . . 123.1(16) ?
C5B C6B C7B . . 126.2(16) ?
N2B C6B C7B . . 110.2(15) ?
C8B C7B C6B . . 106.2(16) ?
C8B C7B H7B . . 126.9 ?
C6B C7B H7B . . 126.9 ?
C7B C8B C9B . . 105.4(15) ?
C7B C8B H8B . . 127.3 ?
C9B C8B H8B . . 127.3 ?
N2B C9B N5B . . 122.2(16) ?
N2B C9B C8B . . 113.1(15) ?
N5B C9B C8B . . 124.8(15) ?
N5B C10B N3B . . 124.5(16) ?
N5B C10B C11B . . 127.0(17) ?
N3B C10B C11B . . 108.5(16) ?
C12B C11B C10B . . 110.2(17) ?
C12B C11B H11B . . 124.9 ?
C10B C11B H11B . . 124.9 ?
C11B C12B C13B . . 104.6(17) ?
C11B C12B H12B . . 127.7 ?
C13B C12B H12B . . 127.7 ?
C14B C13B N3B . . 123.0(16) ?
C14B C13B C12B . . 125.7(18) ?
N3B C13B C12B . . 111.1(16) ?
C13B C14B C15B . . 124.6(17) ?
C13B C14B C28B . . 120.8(17) ?
C15B C14B C28B . . 114.6(15) ?
N4B C15B C16B . . 109.6(16) ?
N4B C15B C14B . . 123.7(16) ?
C16B C15B C14B . . 126.4(16) ?
C15B C16B C17B . . 106.6(17) ?
C15B C16B H16B . . 126.7 ?
C17B C16B H16B . . 126.7 ?
C18B C17B C16B . . 106.2(16) ?
C18B C17B H17B . . 126.9 ?
C16B C17B H17B . . 126.9 ?
N4B C18B C17B . . 111.7(16) ?
N4B C18B Br2B . . 124.8(14) ?
C17B C18B Br2B . . 123.5(14) ?
C20B C19B C24B . . 122.0(17) ?
C20B C19B C5B . . 119.2(16) ?
C24B C19B C5B . . 118.7(16) ?
C19B C20B C21B . . 117.7(18) ?
C19B C20B C25B . . 124.2(17) ?
C21B C20B C25B . . 118.1(17) ?
C22B C21B C20B . . 123.2(19) ?
C22B C21B H21B . . 118.4 ?
C20B C21B H21B . . 118.4 ?
C21B C22B C23B . . 116.9(18) ?
C21B C22B C26B . . 121.1(19) ?
C23B C22B C26B . . 122.0(19) ?
C22B C23B C24B . . 123.1(18) ?
C22B C23B H23B . . 118.5 ?
C24B C23B H23B . . 118.5 ?
C19B C24B C23B . . 116.6(18) ?
C19B C24B C27B . . 120.9(17) ?
C23B C24B C27B . . 122.5(17) ?
C20B C25B H25D . . 109.5 ?
C20B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
C20B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 109.5 ?
C22B C26B H26D . . 109.5 ?
C22B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C22B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C24B C27B H27D . . 109.5 ?
C24B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C24B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C33B C28B C29B . . 122.7(18) ?
C33B C28B C14B . . 117.3(18) ?
C29B C28B C14B . . 119.8(18) ?
C30B C29B C28B . . 115.6(19) ?
C30B C29B C34B . . 120.3(19) ?
C28B C29B C34B . . 124.1(18) ?
C31B C30B C29B . . 122.(2) ?
C31B C30B H30B . . 119.0 ?
C29B C30B H30B . . 119.0 ?
C30B C31B C32B . . 119.8(19) ?
C30B C31B C35B . . 119.(2) ?
C32B C31B C35B . . 121.(2) ?
C31B C32B C33B . . 121.(2) ?
C31B C32B H32B . . 119.5 ?
C33B C32B H32B . . 119.5 ?
C28B C33B C32B . . 118.9(19) ?
C28B C33B C36B . . 123.7(18) ?
C32B C33B C36B . . 117.3(19) ?
C29B C34B H34D . . 109.5 ?
C29B C34B H34E . . 109.5 ?
H34D C34B H34E . . 109.5 ?
C29B C34B H34F . . 109.5 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.5 ?
C31B C35B H35D . . 109.5 ?
C31B C35B H35E . . 109.5 ?
H35D C35B H35E . . 109.5 ?
C31B C35B H35F . . 109.5 ?
H35D C35B H35F . . 109.5 ?
H35E C35B H35F . . 109.5 ?
C33B C36B H36D . . 109.5 ?
C33B C36B H36E . . 109.5 ?
H36D C36B H36E . . 109.5 ?
C33B C36B H36F . . 109.5 ?
H36D C36B H36F . . 109.5 ?
H36E C36B H36F . . 109.5 ?
N5B C37B C38B . . 113.4(14) ?
N5B C37B H37C . . 108.9 ?
C38B C37B H37C . . 108.9 ?
N5B C37B H37D . . 108.9 ?
C38B C37B H37D . . 108.9 ?
H37C C37B H37D . . 107.7 ?
C43B C38B C39B . . 118.6(18) ?
C43B C38B C37B . . 124.7(16) ?
C39B C38B C37B . . 116.7(16) ?
C40B C39B C38B . . 120.1(18) ?
C40B C39B H39B . . 119.9 ?
C38B C39B H39B . . 119.9 ?
C39B C40B C41B . . 120.7(19) ?
C39B C40B H40B . . 119.7 ?
C41B C40B H40B . . 119.7 ?
C42B C41B C40B . . 117.7(19) ?
C42B C41B H41B . . 121.2 ?
C40B C41B H41B . . 121.2 ?
C43B C42B C41B . . 122.(2) ?
C43B C42B H42B . . 119.2 ?
C41B C42B H42B . . 119.2 ?
C42B C43B C38B . . 121.2(18) ?
C42B C43B H43B . . 119.4 ?
C38B C43B H43B . . 119.4 ?
N1C C1C C2C . . 114.0(19) ?
N1C C1C Br1C . . 122.9(15) ?
C2C C1C Br1C . . 122.9(15) ?
C3C C2C C1C . . 104.0(18) ?
C3C C2C H2C . . 128.0 ?
C1C C2C H2C . . 128.0 ?
C2C C3C C4C . . 107.8(18) ?
C2C C3C H3C . . 126.1 ?
C4C C3C H3C . . 126.1 ?
N1C C4C C5C . . 128.2(18) ?
N1C C4C C3C . . 107.8(17) ?
C5C C4C C3C . . 123.9(18) ?
C6C C5C C4C . . 121.7(18) ?
C6C C5C C19C . . 118.9(18) ?
C4C C5C C19C . . 119.2(18) ?
N2C C6C C5C . . 123.8(17) ?
N2C C6C C7C . . 107.3(16) ?
C5C C6C C7C . . 128.3(18) ?
C8C C7C C6C . . 108.7(17) ?
C8C C7C H7C . . 125.6 ?
C6C C7C H7C . . 125.6 ?
C7C C8C C9C . . 109.8(17) ?
C7C C8C H8C . . 125.1 ?
C9C C8C H8C . . 125.1 ?
N5C C9C N2C . . 124.4(16) ?
N5C C9C C8C . . 127.8(16) ?
N2C C9C C8C . . 107.6(16) ?
N3C C10C C11C . . 111.6(16) ?
N3C C10C N5C . . 120.1(17) ?
C11C C10C N5C . . 128.1(16) ?
C12C C11C C10C . . 108.2(17) ?
C12C C11C H11C . . 125.9 ?
C10C C11C H11C . . 125.9 ?
C11C C12C C13C . . 105.8(17) ?
C11C C12C H12C . . 127.1 ?
C13C C12C H12C . . 127.1 ?
N3C C13C C14C . . 122.3(17) ?
N3C C13C C12C . . 110.4(16) ?
C14C C13C C12C . . 126.7(17) ?
C13C C14C C15C . . 127.5(17) ?
C13C C14C C28C . . 116.1(16) ?
C15C C14C C28C . . 116.1(16) ?
C16C C15C N4C . . 113.2(18) ?
C16C C15C C14C . . 128.3(18) ?
N4C C15C C14C . . 118.5(16) ?
C15C C16C C17C . . 105.9(18) ?
C15C C16C H16C . . 127.0 ?
C17C C16C H16C . . 127.0 ?
C18C C17C C16C . . 105.1(18) ?
C18C C17C H17C . . 127.4 ?
C16C C17C H17C . . 127.4 ?
N4C C18C C17C . . 115.9(18) ?
N4C C18C Br2C . . 118.0(14) ?
C17C C18C Br2C . . 126.0(16) ?
C24C C19C C20C . . 122.3(19) ?
C24C C19C C5C . . 120.(2) ?
C20C C19C C5C . . 118.(2) ?
C21C C20C C19C . . 117.(2) ?
C21C C20C C25C . . 120.2(19) ?
C19C C20C C25C . . 122.2(18) ?
C20C C21C C22C . . 120.(2) ?
C20C C21C H21C . . 119.8 ?
C22C C21C H21C . . 119.8 ?
C23C C22C C21C . . 120.1(19) ?
C23C C22C C26C . . 120.(2) ?
C21C C22C C26C . . 119.4(19) ?
C22C C23C C24C . . 121.(2) ?
C22C C23C H23C . . 119.5 ?
C24C C23C H23C . . 119.5 ?
C19C C24C C23C . . 118.(2) ?
C19C C24C C27C . . 125.(2) ?
C23C C24C C27C . . 117.(2) ?
C20C C25C H25G . . 109.5 ?
C20C C25C H25H . . 109.5 ?
H25G C25C H25H . . 109.5 ?
C20C C25C H25I . . 109.5 ?
H25G C25C H25I . . 109.5 ?
H25H C25C H25I . . 109.5 ?
C22C C26C H26G . . 109.5 ?
C22C C26C H26H . . 109.5 ?
H26G C26C H26H . . 109.5 ?
C22C C26C H26I . . 109.5 ?
H26G C26C H26I . . 109.5 ?
H26H C26C H26I . . 109.5 ?
C24C C27C H27G . . 109.5 ?
C24C C27C H27H . . 109.5 ?
H27G C27C H27H . . 109.5 ?
C24C C27C H27I . . 109.5 ?
H27G C27C H27I . . 109.5 ?
H27H C27C H27I . . 109.5 ?
C33C C28C C29C . . 119.8(17) ?
C33C C28C C14C . . 122.3(17) ?
C29C C28C C14C . . 117.3(16) ?
C30C C29C C28C . . 118.6(17) ?
C30C C29C C34C . . 120.8(17) ?
C28C C29C C34C . . 120.6(17) ?
C29C C30C C31C . . 122.0(18) ?
C29C C30C H30C . . 119.0 ?
C31C C30C H30C . . 119.0 ?
C32C C31C C30C . . 116.1(18) ?
C32C C31C C35C . . 121.2(18) ?
C30C C31C C35C . . 122.5(18) ?
C31C C32C C33C . . 125.5(19) ?
C31C C32C H32C . . 117.3 ?
C33C C32C H32C . . 117.3 ?
C32C C33C C28C . . 117.9(18) ?
C32C C33C C36C . . 121.5(18) ?
C28C C33C C36C . . 120.5(17) ?
C29C C34C H34G . . 109.5 ?
C29C C34C H34H . . 109.5 ?
H34G C34C H34H . . 109.5 ?
C29C C34C H34I . . 109.5 ?
H34G C34C H34I . . 109.5 ?
H34H C34C H34I . . 109.5 ?
C31C C35C H35G . . 109.5 ?
C31C C35C H35H . . 109.5 ?
H35G C35C H35H . . 109.5 ?
C31C C35C H35I . . 109.5 ?
H35G C35C H35I . . 109.5 ?
H35H C35C H35I . . 109.5 ?
C33C C36C H36G . . 109.5 ?
C33C C36C H36H . . 109.5 ?
H36G C36C H36H . . 109.5 ?
C33C C36C H36I . . 109.5 ?
H36G C36C H36I . . 109.5 ?
H36H C36C H36I . . 109.5 ?
N5C C37C C38C . . 113.4(15) ?
N5C C37C H37E . . 108.9 ?
C38C C37C H37E . . 108.9 ?
N5C C37C H37F . . 108.9 ?
C38C C37C H37F . . 108.9 ?
H37E C37C H37F . . 107.7 ?
C39C C38C C43C . . 118.8(17) ?
C39C C38C C37C . . 125.1(16) ?
C43C C38C C37C . . 116.1(16) ?
C40C C39C C38C . . 120.8(17) ?
C40C C39C H39C . . 119.6 ?
C38C C39C H39C . . 119.6 ?
C39C C40C C41C . . 120.6(19) ?
C39C C40C H40C . . 119.7 ?
C41C C40C H40C . . 119.7 ?
C42C C41C C40C . . 119.5(18) ?
C42C C41C H41C . . 120.2 ?
C40C C41C H41C . . 120.2 ?
C41C C42C C43C . . 122.0(18) ?
C41C C42C H42C . . 119.0 ?
C43C C42C H42C . . 119.0 ?
C42C C43C C38C . . 118.2(18) ?
C42C C43C H43C . . 120.9 ?
C38C C43C H43C . . 120.9 ?
C2D C1D N1D . . 112.6(19) ?
C2D C1D Br1D . . 128.2(16) ?
N1D C1D Br1D . . 119.0(15) ?
C1D C2D C3D . . 107.6(18) ?
C1D C2D H2D . . 126.2 ?
C3D C2D H2D . . 126.2 ?
C4D C3D C2D . . 105.4(18) ?
C4D C3D H3D . . 127.3 ?
C2D C3D H3D . . 127.3 ?
C3D C4D N1D . . 113.0(17) ?
C3D C4D C5D . . 126.3(19) ?
N1D C4D C5D . . 120.0(18) ?
C6D C5D C4D . . 124.7(19) ?
C6D C5D C19D . . 119.8(18) ?
C4D C5D C19D . . 115.1(18) ?
C5D C6D N2D . . 126.6(18) ?
C5D C6D C7D . . 125.6(19) ?
N2D C6D C7D . . 107.8(18) ?
C8D C7D C6D . . 104.8(19) ?
C8D C7D H7D . . 127.6 ?
C6D C7D H7D . . 127.6 ?
C7D C8D C9D . . 108.7(19) ?
C7D C8D H8D . . 125.6 ?
C9D C8D H8D . . 125.6 ?
N2D C9D N5D . . 124.7(18) ?
N2D C9D C8D . . 110.6(18) ?
N5D C9D C8D . . 124.2(19) ?
N3D C10D N5D . . 120.1(18) ?
N3D C10D C11D . . 113.1(17) ?
N5D C10D C11D . . 126.8(18) ?
C10D C11D C12D . . 104.0(17) ?
C10D C11D H11D . . 128.0 ?
C12D C11D H11D . . 128.0 ?
C13D C12D C11D . . 108.3(18) ?
C13D C12D H12D . . 125.8 ?
C11D C12D H12D . . 125.8 ?
C14D C13D C12D . . 126.1(18) ?
C14D C13D N3D . . 124.5(19) ?
C12D C13D N3D . . 108.6(17) ?
C13D C14D C15D . . 124.5(19) ?
C13D C14D C28D . . 115.9(18) ?
C15D C14D C28D . . 119.6(18) ?
N4D C15D C14D . . 123.7(18) ?
N4D C15D C16D . . 107.2(19) ?
C14D C15D C16D . . 128.(2) ?
C17D C16D C15D . . 108.2(19) ?
C17D C16D H16D . . 125.9 ?
C15D C16D H16D . . 125.9 ?
C16D C17D C18D . . 107.(2) ?
C16D C17D H17D . . 126.6 ?
C18D C17D H17D . . 126.6 ?
N4D C18D C17D . . 110.1(19) ?
N4D C18D Br2D . . 123.6(15) ?
C17D C18D Br2D . . 125.9(17) ?
C24D C19D C20D . . 120.(2) ?
C24D C19D C5D . . 121.(2) ?
C20D C19D C5D . . 118.(2) ?
C19D C20D C21D . . 120.(2) ?
C19D C20D C25D . . 121.4(19) ?
C21D C20D C25D . . 118.(2) ?
C20D C21D C22D . . 118.(2) ?
C20D C21D H21D . . 121.0 ?
C22D C21D H21D . . 121.0 ?
C23D C22D C21D . . 122.(2) ?
C23D C22D C26D . . 121.(2) ?
C21D C22D C26D . . 117.(2) ?
C22D C23D C24D . . 117.(2) ?
C22D C23D H23D . . 121.7 ?
C24D C23D H23D . . 121.7 ?
C19D C24D C23D . . 123.(2) ?
C19D C24D C27D . . 122.5(19) ?
C23D C24D C27D . . 115.(2) ?
C20D C25D H25J . . 109.5 ?
C20D C25D H25K . . 109.5 ?
H25J C25D H25K . . 109.5 ?
C20D C25D H25L . . 109.5 ?
H25J C25D H25L . . 109.5 ?
H25K C25D H25L . . 109.5 ?
C22D C26D H26J . . 109.5 ?
C22D C26D H26K . . 109.5 ?
H26J C26D H26K . . 109.5 ?
C22D C26D H26L . . 109.5 ?
H26J C26D H26L . . 109.5 ?
H26K C26D H26L . . 109.5 ?
C24D C27D H27J . . 109.5 ?
C24D C27D H27K . . 109.5 ?
H27J C27D H27K . . 109.5 ?
C24D C27D H27L . . 109.5 ?
H27J C27D H27L . . 109.5 ?
H27K C27D H27L . . 109.5 ?
C33D C28D C29D . . 121.0(18) ?
C33D C28D C14D . . 121.0(18) ?
C29D C28D C14D . . 118.0(17) ?
C28D C29D C30D . . 119.3(18) ?
C28D C29D C34D . . 123.3(18) ?
C30D C29D C34D . . 117.4(18) ?
C31D C30D C29D . . 118.5(19) ?
C31D C30D H30D . . 120.8 ?
C29D C30D H30D . . 120.8 ?
C32D C31D C30D . . 121.6(19) ?
C32D C31D C35D . . 117.5(18) ?
C30D C31D C35D . . 120.8(18) ?
C31D C32D C33D . . 120.7(19) ?
C31D C32D H32D . . 119.6 ?
C33D C32D H32D . . 119.6 ?
C28D C33D C32D . . 118.5(18) ?
C28D C33D C36D . . 121.1(19) ?
C32D C33D C36D . . 120.1(19) ?
C29D C34D H34J . . 109.5 ?
C29D C34D H34K . . 109.5 ?
H34J C34D H34K . . 109.5 ?
C29D C34D H34L . . 109.5 ?
H34J C34D H34L . . 109.5 ?
H34K C34D H34L . . 109.5 ?
C31D C35D H35J . . 109.5 ?
C31D C35D H35K . . 109.5 ?
H35J C35D H35K . . 109.5 ?
C31D C35D H35L . . 109.5 ?
H35J C35D H35L . . 109.5 ?
H35K C35D H35L . . 109.5 ?
C33D C36D H36J . . 109.5 ?
C33D C36D H36K . . 109.5 ?
H36J C36D H36K . . 109.5 ?
C33D C36D H36L . . 109.5 ?
H36J C36D H36L . . 109.5 ?
H36K C36D H36L . . 109.5 ?
N5D C37D C38D . . 112.4(17) ?
N5D C37D H37G . . 109.1 ?
C38D C37D H37G . . 109.1 ?
N5D C37D H37H . . 109.1 ?
C38D C37D H37H . . 109.1 ?
H37G C37D H37H . . 107.9 ?
C39D C38D C43D . . 119.(2) ?
C39D C38D C37D . . 118.(2) ?
C43D C38D C37D . . 123.(2) ?
C38D C39D C40D . . 123.(2) ?
C38D C39D H39D . . 118.6 ?
C40D C39D H39D . . 118.6 ?
C39D C40D C41D . . 118.(2) ?
C39D C40D H40D . . 120.8 ?
C41D C40D H40D . . 120.8 ?
C42D C41D C40D . . 119.(2) ?
C42D C41D H41D . . 120.4 ?
C40D C41D H41D . . 120.4 ?
C41D C42D C43D . . 120.(2) ?
C41D C42D H42D . . 119.9 ?
C43D C42D H42D . . 119.9 ?
C38D C43D C42D . . 121.(2) ?
C38D C43D H43D . . 119.6 ?
C42D C43D H43D . . 119.6 ?
C2H C1H H1H1 . . 109.5 ?
C2H C1H H1H2 . . 109.5 ?
H1H1 C1H H1H2 . . 109.5 ?
C2H C1H H1H3 . . 109.5 ?
H1H1 C1H H1H3 . . 109.5 ?
H1H2 C1H H1H3 . . 109.5 ?
C1H C2H C3H . . 127.(4) ?
C1H C2H H2H1 . . 105.5 ?
C3H C2H H2H1 . . 105.5 ?
C1H C2H H2H2 . . 105.5 ?
C3H C2H H2H2 . . 105.5 ?
H2H1 C2H H2H2 . . 106.1 ?
C2H C3H C4H . . 106.(3) ?
C2H C3H H3H1 . . 110.5 ?
C4H C3H H3H1 . . 110.5 ?
C2H C3H H3H2 . . 110.5 ?
C4H C3H H3H2 . . 110.5 ?
H3H1 C3H H3H2 . . 108.6 ?
C5H C4H C3H . . 108.(3) ?
C5H C4H H4H1 . . 110.1 ?
C3H C4H H4H1 . . 110.1 ?
C5H C4H H4H2 . . 110.1 ?
C3H C4H H4H2 . . 110.1 ?
H4H1 C4H H4H2 . . 108.4 ?
C6H C5H C4H . . 119.(3) ?
C6H C5H H5H1 . . 107.6 ?
C4H C5H H5H1 . . 107.6 ?
C6H C5H H5H2 . . 107.6 ?
C4H C5H H5H2 . . 107.6 ?
H5H1 C5H H5H2 . . 107.0 ?
C5H C6H H6H1 . . 109.5 ?
C5H C6H H6H2 . . 109.5 ?
H6H1 C6H H6H2 . . 109.5 ?
C5H C6H H6H3 . . 109.5 ?
H6H1 C6H H6H3 . . 109.5 ?
H6H2 C6H H6H3 . . 109.5 ?
C2S C1S H1S1 . . 109.5 ?
C2S C1S H1S2 . . 109.5 ?
H1S1 C1S H1S2 . . 109.5 ?
C2S C1S H1S3 . . 109.5 ?
H1S1 C1S H1S3 . . 109.5 ?
H1S2 C1S H1S3 . . 109.5 ?
C1S C2S C3S . . 112.(6) ?
C1S C2S H2S1 . . 109.1 ?
C3S C2S H2S1 . . 109.1 ?
C1S C2S H2S2 . . 109.1 ?
C3S C2S H2S2 . . 109.1 ?
H2S1 C2S H2S2 . . 107.9 ?
C4S C3S C2S . . 131.(7) ?
C4S C3S H3S1 . . 104.4 ?
C2S C3S H3S1 . . 104.4 ?
C4S C3S H3S2 . . 104.4 ?
C2S C3S H3S2 . . 104.4 ?
H3S1 C3S H3S2 . . 105.6 ?
C3S C4S C5S . . 111.(6) ?
C3S C4S H4S1 . . 109.5 ?
C5S C4S H4S1 . . 109.5 ?
C3S C4S H4S2 . . 109.5 ?
C5S C4S H4S2 . . 109.5 ?
H4S1 C4S H4S2 . . 108.1 ?
C6S C5S C4S . . 92.(5) ?
C6S C5S H5S1 . . 113.3 ?
C4S C5S H5S1 . . 113.3 ?
C6S C5S H5S2 . . 113.3 ?
C4S C5S H5S2 . . 113.3 ?
H5S1 C5S H5S2 . . 110.6 ?
C5S C6S H6S1 . . 109.5 ?
C5S C6S H6S2 . . 109.5 ?
H6S1 C6S H6S2 . . 109.5 ?
C5S C6S H6S3 . . 109.5 ?
H6S1 C6S H6S3 . . 109.5 ?
H6S2 C6S H6S3 . . 109.5 ?
C2T C1T H1T1 . . 109.5 ?
C2T C1T H1T2 . . 109.5 ?
H1T1 C1T H1T2 . . 109.5 ?
C2T C1T H1T3 . . 109.5 ?
H1T1 C1T H1T3 . . 109.5 ?
H1T2 C1T H1T3 . . 109.5 ?
C3T C2T C1T . . 115.(2) ?
C3T C2T H2T1 . . 108.6 ?
C1T C2T H2T1 . . 108.6 ?
C3T C2T H2T2 . . 108.6 ?
C1T C2T H2T2 . . 108.6 ?
H2T1 C2T H2T2 . . 107.6 ?
C2T C3T C4T . . 119.(2) ?
C2T C3T H3T1 . . 107.6 ?
C4T C3T H3T1 . . 107.6 ?
C2T C3T H3T2 . . 107.6 ?
C4T C3T H3T2 . . 107.6 ?
H3T1 C3T H3T2 . . 107.0 ?
C3T C4T C5T . . 116.(2) ?
C3T C4T H4T1 . . 108.3 ?
C5T C4T H4T1 . . 108.3 ?
C3T C4T H4T2 . . 108.3 ?
C5T C4T H4T2 . . 108.3 ?
H4T1 C4T H4T2 . . 107.4 ?
C6T C5T C4T . . 115.(2) ?
C6T C5T H5T1 . . 108.6 ?
C4T C5T H5T1 . . 108.6 ?
C6T C5T H5T2 . . 108.6 ?
C4T C5T H5T2 . . 108.6 ?
H5T1 C5T H5T2 . . 107.6 ?
C5T C6T H6T1 . . 109.5 ?
C5T C6T H6T2 . . 109.5 ?
H6T1 C6T H6T2 . . 109.5 ?
C5T C6T H6T3 . . 109.5 ?
H6T1 C6T H6T3 . . 109.5 ?
H6T2 C6T H6T3 . . 109.5 ?
C2X C1X H1X1 . . 109.5 ?
C2X C1X H1X2 . . 109.5 ?
H1X1 C1X H1X2 . . 109.5 ?
C2X C1X H1X3 . . 109.5 ?
H1X1 C1X H1X3 . . 109.5 ?
H1X2 C1X H1X3 . . 109.5 ?
C1X C2X C3X . . 111.(2) ?
C1X C2X H2X1 . . 109.3 ?
C3X C2X H2X1 . . 109.3 ?
C1X C2X H2X2 . . 109.3 ?
C3X C2X H2X2 . . 109.3 ?
H2X1 C2X H2X2 . . 108.0 ?
C4X C3X C2X . . 111.(2) ?
C4X C3X H3X1 . . 109.5 ?
C2X C3X H3X1 . . 109.5 ?
C4X C3X H3X2 . . 109.5 ?
C2X C3X H3X2 . . 109.5 ?
H3X1 C3X H3X2 . . 108.1 ?
C3X C4X C5X . . 114.(2) ?
C3X C4X H4X1 . . 108.8 ?
C5X C4X H4X1 . . 108.8 ?
C3X C4X H4X2 . . 108.8 ?
C5X C4X H4X2 . . 108.8 ?
H4X1 C4X H4X2 . . 107.7 ?
C6X C5X C4X . . 115.(2) ?
C6X C5X H5X1 . . 108.6 ?
C4X C5X H5X1 . . 108.6 ?
C6X C5X H5X2 . . 108.6 ?
C4X C5X H5X2 . . 108.6 ?
H5X1 C5X H5X2 . . 107.6 ?
C5X C6X H6X1 . . 109.5 ?
C5X C6X H6X2 . . 109.5 ?
H6X1 C6X H6X2 . . 109.5 ?
C5X C6X H6X3 . . 109.5 ?
H6X1 C6X H6X3 . . 109.5 ?
H6X2 C6X H6X3 . . 109.5 ?
N3A Cu1A N1A . . 156.9(7) ?
N3A Cu1A N4A . . 92.4(7) ?
N1A Cu1A N4A . . 99.4(7) ?
N3A Cu1A N2A . . 88.5(7) ?
N1A Cu1A N2A . . 89.1(7) ?
N4A Cu1A N2A . . 155.0(7) ?
N2B Cu1B N3B . . 88.9(6) ?
N2B Cu1B N1B . . 90.3(6) ?
N3B Cu1B N1B . . 154.9(6) ?
N2B Cu1B N4B . . 155.6(6) ?
N3B Cu1B N4B . . 91.6(6) ?
N1B Cu1B N4B . . 99.2(6) ?
N3C Cu1C N1C . . 157.1(8) ?
N3C Cu1C N2C . . 89.9(6) ?
N1C Cu1C N2C . . 91.1(7) ?
N3C Cu1C N4C . . 90.5(6) ?
N1C Cu1C N4C . . 98.5(7) ?
N2C Cu1C N4C . . 154.1(7) ?
N2D Cu1D N1D . . 91.2(7) ?
N2D Cu1D N3D . . 89.5(7) ?
N1D Cu1D N3D . . 154.1(8) ?
N2D Cu1D N4D . . 155.0(7) ?
N1D Cu1D N4D . . 99.7(7) ?
N3D Cu1D N4D . . 90.3(7) ?
C1A N1A C4A . . 105.0(16) ?
C1A N1A Cu1A . . 130.5(14) ?
C4A N1A Cu1A . . 122.2(12) ?
C6A N2A C9A . . 107.7(16) ?
C6A N2A Cu1A . . 122.5(13) ?
C9A N2A Cu1A . . 128.7(13) ?
C10A N3A C13A . . 106.1(16) ?
C10A N3A Cu1A . . 128.3(14) ?
C13A N3A Cu1A . . 124.1(12) ?
C18A N4A C15A . . 105.5(16) ?
C18A N4A Cu1A . . 131.1(14) ?
C15A N4A Cu1A . . 123.2(13) ?
C10A N5A C9A . . 127.2(16) ?
C10A N5A C37A . . 116.1(16) ?
C9A N5A C37A . . 116.5(16) ?
C1B N1B C4B . . 103.6(14) ?
C1B N1B Cu1B . . 131.7(12) ?
C4B N1B Cu1B . . 121.9(11) ?
C9B N2B C6B . . 105.0(14) ?
C9B N2B Cu1B . . 131.1(12) ?
C6B N2B Cu1B . . 122.4(11) ?
C13B N3B C10B . . 105.5(15) ?
C13B N3B Cu1B . . 126.6(12) ?
C10B N3B Cu1B . . 126.4(12) ?
C18B N4B C15B . . 106.0(15) ?
C18B N4B Cu1B . . 129.7(12) ?
C15B N4B Cu1B . . 123.2(12) ?
C10B N5B C9B . . 123.9(14) ?
C10B N5B C37B . . 114.3(15) ?
C9B N5B C37B . . 121.8(14) ?
C1C N1C C4C . . 106.3(17) ?
C1C N1C Cu1C . . 130.8(14) ?
C4C N1C Cu1C . . 122.9(13) ?
C6C N2C C9C . . 106.6(15) ?
C6C N2C Cu1C . . 125.5(13) ?
C9C N2C Cu1C . . 126.4(12) ?
C10C N3C C13C . . 104.0(15) ?
C10C N3C Cu1C . . 129.8(13) ?
C13C N3C Cu1C . . 124.4(12) ?
C18C N4C C15C . . 99.8(15) ?
C18C N4C Cu1C . . 132.4(13) ?
C15C N4C Cu1C . . 126.0(13) ?
C9C N5C C10C . . 125.3(15) ?
C9C N5C C37C . . 116.7(14) ?
C10C N5C C37C . . 117.7(15) ?
C1D N1D C4D . . 101.0(16) ?
C1D N1D Cu1D . . 131.9(14) ?
C4D N1D Cu1D . . 124.4(13) ?
C9D N2D C6D . . 108.2(17) ?
C9D N2D Cu1D . . 127.2(14) ?
C6D N2D Cu1D . . 123.3(14) ?
C10D N3D C13D . . 105.9(16) ?
C10D N3D Cu1D . . 129.9(14) ?
C13D N3D Cu1D . . 123.7(13) ?
C18D N4D C15D . . 107.5(17) ?
C18D N4D Cu1D . . 127.4(14) ?
C15D N4D Cu1D . . 122.8(14) ?
C9D N5D C10D . . 125.7(17) ?
C9D N5D C37D . . 117.5(17) ?
C10D N5D C37D . . 116.8(17) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# 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_13620ho
_database_code_depnum_ccdc_archive 'CCDC 1059526'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2-bromo-10-azacorrole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H39.50 Br1.50 Cl2 N5 Ni'
_chemical_formula_weight         899.79

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'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   16.489(2)
_cell_length_b                   20.454(3)
_cell_length_c                   12.894(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.783(4)
_cell_angle_gamma                90.00
_cell_volume                     4038.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3562
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.24

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1836
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23120
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7118
_reflns_number_gt                4220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1924P)²+23.0222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7118
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.3347
_refine_ls_wR_factor_gt          0.2854
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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
Br1 Br 1.32513(10) 0.46807(8) 0.90973(12) 0.0680(5) Uani 1 1 d . . .
C1 C 1.3199(6) 0.5582(4) 0.7350(7) 0.028(2) Uani 1 1 d . A .
C2 C 1.3718(7) 0.5161(5) 0.8214(8) 0.032(2) Uani 1 1 d . . .
C3 C 1.4567(6) 0.5190(4) 0.8294(7) 0.028(2) Uani 1 1 d . . .
H3 H 1.5051 0.4967 0.8820 0.034 Uiso 1 1 calc R . .
C4 C 1.4585(6) 0.5624(4) 0.7431(7) 0.025(2) Uani 1 1 d . A .
C5 C 1.5256(6) 0.5834(4) 0.7104(7) 0.0244(19) Uani 1 1 d . . .
C6 C 1.5116(6) 0.6256(4) 0.6209(7) 0.025(2) Uani 1 1 d . A .
C7 C 1.5756(6) 0.6478(5) 0.5780(8) 0.029(2) Uani 1 1 d . . .
H7 H 1.6359 0.6367 0.6073 0.035 Uiso 1 1 calc R . .
C8 C 1.5369(6) 0.6863(5) 0.4906(7) 0.030(2) Uani 1 1 d . . .
H8 H 1.5642 0.7080 0.4470 0.036 Uiso 1 1 calc R . .
C9 C 1.4467(6) 0.6889(4) 0.4746(7) 0.0241(19) Uani 1 1 d . A .
C10 C 1.2965(6) 0.7251(4) 0.3788(8) 0.029(2) Uani 1 1 d . A .
C11 C 1.2284(7) 0.7618(5) 0.2970(9) 0.041(3) Uani 1 1 d . . .
H11 H 1.2338 0.7889 0.2400 0.050 Uiso 1 1 calc R . .
C12 C 1.1551(7) 0.7501(5) 0.3172(8) 0.040(3) Uani 1 1 d . . .
H12 H 1.0996 0.7690 0.2774 0.048 Uiso 1 1 calc R . .
C13 C 1.1737(6) 0.7054(5) 0.4070(8) 0.032(2) Uani 1 1 d . A .
C14 C 1.1150(6) 0.6804(5) 0.4511(8) 0.035(2) Uani 1 1 d . . .
C15 C 1.1395(6) 0.6390(5) 0.5430(8) 0.032(2) Uani 1 1 d . A .
C16 C 1.0926(6) 0.6100(5) 0.6028(9) 0.040(3) Uani 1 1 d . . .
H16 H 1.0319 0.6147 0.5871 0.048 Uiso 0.890(6) 1 calc PR A 1
C17 C 1.1505(7) 0.5736(6) 0.6881(9) 0.044(3) Uani 1 1 d . A .
H17 H 1.1371 0.5490 0.7422 0.053 Uiso 0.553(6) 1 calc PR B 1
C18 C 1.2331(6) 0.5797(5) 0.6803(8) 0.031(2) Uani 1 1 d . . .
C19 C 1.6176(6) 0.5606(5) 0.7730(7) 0.026(2) Uani 1 1 d . . .
C20 C 1.6458(6) 0.5015(5) 0.7407(8) 0.033(2) Uani 1 1 d . . .
C21 C 1.7326(7) 0.4839(5) 0.7966(9) 0.043(3) Uani 1 1 d . . .
H21 H 1.7522 0.4440 0.7764 0.051 Uiso 1 1 calc R . .
C22 C 1.7905(6) 0.5203(6) 0.8778(8) 0.038(2) Uani 1 1 d . . .
C23 C 1.7609(6) 0.5780(5) 0.9100(8) 0.036(2) Uani 1 1 d . . .
H23 H 1.8005 0.6036 0.9685 0.043 Uiso 1 1 calc R . .
C24 C 1.6757(7) 0.5987(5) 0.8590(8) 0.037(2) Uani 1 1 d . . .
C25 C 1.5852(9) 0.4607(6) 0.6497(12) 0.067(4) Uani 1 1 d . . .
H25A H 1.5449 0.4377 0.6770 0.100 Uiso 1 1 calc R . .
H25B H 1.6188 0.4288 0.6253 0.100 Uiso 1 1 calc R . .
H25C H 1.5518 0.4887 0.5866 0.100 Uiso 1 1 calc R . .
C26 C 1.8851(7) 0.4995(7) 0.9345(11) 0.058(3) Uani 1 1 d . . .
H26A H 1.9046 0.4778 0.8800 0.088 Uiso 1 1 calc R . .
H26B H 1.8904 0.4691 0.9955 0.088 Uiso 1 1 calc R . .
H26C H 1.9215 0.5381 0.9646 0.088 Uiso 1 1 calc R . .
C27 C 1.6465(8) 0.6604(6) 0.8954(11) 0.057(4) Uani 1 1 d . . .
H27A H 1.6081 0.6844 0.8297 0.085 Uiso 1 1 calc R . .
H27B H 1.6975 0.6874 0.9362 0.085 Uiso 1 1 calc R . .
H27C H 1.6147 0.6501 0.9442 0.085 Uiso 1 1 calc R . .
C28 C 1.0197(6) 0.6978(5) 0.3899(8) 0.035(2) Uani 1 1 d . . .
C29 C 0.9853(7) 0.7536(6) 0.4169(9) 0.044(3) Uani 1 1 d . . .
C30 C 0.8949(9) 0.7670(7) 0.3546(12) 0.066(4) Uani 1 1 d . . .
H30 H 0.8685 0.8045 0.3724 0.079 Uiso 1 1 calc R . .
C31 C 0.8455(7) 0.7262(7) 0.2688(10) 0.055(3) Uani 1 1 d . . .
C32 C 0.8828(7) 0.6733(7) 0.2456(11) 0.058(3) Uani 1 1 d . . .
H32 H 0.8485 0.6456 0.1864 0.070 Uiso 1 1 calc R . .
C33 C 0.9696(7) 0.6567(6) 0.3042(10) 0.047(3) Uani 1 1 d . . .
C34 C 1.0380(10) 0.7986(7) 0.5052(12) 0.075(5) Uani 1 1 d . . .
H34A H 1.0733 0.7734 0.5712 0.113 Uiso 1 1 calc R . .
H34B H 0.9993 0.8282 0.5251 0.113 Uiso 1 1 calc R . .
H34C H 1.0765 0.8241 0.4783 0.113 Uiso 1 1 calc R . .
C35 C 0.7512(9) 0.7465(10) 0.2049(14) 0.092(6) Uani 1 1 d . . .
H35A H 0.7457 0.7644 0.1321 0.138 Uiso 1 1 calc R . .
H35B H 0.7342 0.7799 0.2475 0.138 Uiso 1 1 calc R . .
H35C H 0.7130 0.7083 0.1939 0.138 Uiso 1 1 calc R . .
C36 C 1.0078(10) 0.5957(8) 0.2749(15) 0.094(6) Uani 1 1 d . . .
H36A H 0.9645 0.5754 0.2086 0.141 Uiso 1 1 calc R . .
H36B H 1.0237 0.5650 0.3376 0.141 Uiso 1 1 calc R . .
H36C H 1.0599 0.6071 0.2595 0.141 Uiso 1 1 calc R . .
C37 C 1.4084(7) 0.7580(5) 0.3082(8) 0.032(2) Uani 1 1 d . A .
H37A H 1.3664 0.7939 0.2753 0.039 Uiso 1 1 calc R . .
H37B H 1.4668 0.7777 0.3464 0.039 Uiso 1 1 calc R . .
C38 C 1.4110(7) 0.7138(5) 0.2168(7) 0.031(2) Uani 1 1 d . . .
C39 C 1.3368(8) 0.6839(6) 0.1439(9) 0.047(3) Uani 1 1 d . . .
H39 H 1.2824 0.6902 0.1522 0.057 Uiso 1 1 calc R . .
C40 C 1.3415(10) 0.6433(6) 0.0560(10) 0.064(4) Uani 1 1 d . . .
H40 H 1.2906 0.6220 0.0065 0.077 Uiso 1 1 calc R . .
C41 C 1.4185(11) 0.6354(6) 0.0439(11) 0.064(4) Uani 1 1 d . . .
H41 H 1.4210 0.6087 -0.0152 0.076 Uiso 1 1 calc R . .
C42 C 1.4932(9) 0.6645(6) 0.1138(10) 0.051(3) Uani 1 1 d . . .
H42 H 1.5471 0.6584 0.1042 0.061 Uiso 1 1 calc R . .
C43 C 1.4881(8) 0.7033(5) 0.1990(9) 0.043(3) Uani 1 1 d . . .
H43 H 1.5399 0.7238 0.2478 0.052 Uiso 1 1 calc R . .
C1S C 0.8259(19) 0.5427(10) 0.528(2) 0.146(10) Uani 1 1 d . . .
H1S1 H 0.8711 0.5127 0.5225 0.176 Uiso 1 1 calc R A 1
H1S2 H 0.7760 0.5160 0.5286 0.176 Uiso 1 1 calc R A 1
C2S C 0.7941(19) 0.5904(11) 0.4221(18) 0.135(9) Uani 1 1 d . A .
H2S1 H 0.8376 0.6257 0.4332 0.162 Uiso 1 1 calc R C 1
H2S2 H 0.7905 0.5654 0.3547 0.162 Uiso 1 1 calc R C 1
Cl1 Cl 0.7024(11) 0.6216(18) 0.4029(8) 0.120(7) Uani 0.74(6) 1 d P A 1
Cl1B Cl 0.731(3) 0.660(3) 0.434(5) 0.089(17) Uani 0.26(6) 1 d P A 2
Cl2 Cl 0.8681(5) 0.5861(3) 0.6515(5) 0.110(2) Uani 0.890(6) 1 d P A 1
Cl2B Cl 0.803(3) 0.582(2) 0.633(3) 0.082(12) Uani 0.110(6) 1 d P A 3
N1 N 1.3747(5) 0.5854(4) 0.6870(6) 0.0267(17) Uani 1 1 d . . .
N2 N 1.4311(4) 0.6531(3) 0.5525(6) 0.0220(16) Uani 1 1 d . . .
N3 N 1.2633(5) 0.6915(4) 0.4457(6) 0.0281(17) Uani 1 1 d . . .
N4 N 1.2243(5) 0.6190(4) 0.5928(6) 0.0285(17) Uani 1 1 d . A .
N5 N 1.3820(5) 0.7220(4) 0.3921(6) 0.0250(17) Uani 1 1 d . . .
Ni1 Ni 1.32466(7) 0.63868(5) 0.56605(9) 0.0210(3) Uani 1 1 d . A .
Br2 Br 0.9870(9) 0.6200(9) 0.6042(15) 0.087(7) Uani 0.110(6) 1 d P A 3
Br3 Br 1.1342(2) 0.5370(2) 0.8124(3) 0.0808(17) Uani 0.447(6) 1 d P A 4


_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 C2 1.872(9) . ?
C1 N1 1.387(11) . ?
C1 C18 1.411(13) . ?
C1 C2 1.416(13) . ?
C2 C3 1.366(14) . ?
C3 C4 1.432(13) . ?
C3 H3 0.9500 . ?
C4 N1 1.383(11) . ?
C4 C5 1.391(13) . ?
C5 C6 1.390(13) . ?
C5 C19 1.503(12) . ?
C6 N2 1.410(11) . ?
C6 C7 1.435(13) . ?
C7 C8 1.327(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(13) . ?
C8 H8 0.9500 . ?
C9 N2 1.343(11) . ?
C9 N5 1.373(11) . ?
C10 N5 1.357(12) . ?
C10 N3 1.367(12) . ?
C10 C11 1.435(13) . ?
C11 C12 1.348(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(14) . ?
C13 N3 1.402(12) . ?
C14 C15 1.389(14) . ?
C14 C28 1.517(13) . ?
C15 N4 1.366(12) . ?
C15 C16 1.410(14) . ?
C16 C17 1.376(15) . ?
C16 Br2 1.760(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(14) . ?
C17 Br3 1.876(11) . ?
C17 H17 0.9500 . ?
C18 N4 1.350(12) . ?
C19 C24 1.403(13) . ?
C19 C20 1.412(13) . ?
C20 C21 1.390(14) . ?
C20 C25 1.484(15) . ?
C21 C22 1.350(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(15) . ?
C22 C26 1.518(14) . ?
C23 C24 1.378(14) . ?
C23 H23 0.9500 . ?
C24 C27 1.487(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.377(15) . ?
C28 C33 1.390(15) . ?
C29 C30 1.433(16) . ?
C29 C34 1.471(18) . ?
C30 C31 1.384(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.333(18) . ?
C31 C35 1.522(16) . ?
C32 C33 1.390(15) . ?
C32 H32 0.9500 . ?
C33 C36 1.507(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.498(13) . ?
C37 N5 1.502(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.379(15) . ?
C38 C43 1.391(15) . ?
C39 C40 1.431(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(16) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C1S C2S 1.60(3) . ?
C1S Cl2 1.73(2) . ?
C1S Cl2B 1.73(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl1 1.57(3) . ?
C2S Cl1B 1.80(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
N1 Ni1 1.829(7) . ?
N2 Ni1 1.850(7) . ?
N3 Ni1 1.852(7) . ?
N4 Ni1 1.856(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C18 111.1(8) . . ?
N1 C1 C2 107.0(8) . . ?
C18 C1 C2 141.9(9) . . ?
C3 C2 C1 109.6(8) . . ?
C3 C2 Br1 128.1(7) . . ?
C1 C2 Br1 122.2(7) . . ?
C2 C3 C4 106.5(8) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N1 C4 C5 119.3(8) . . ?
N1 C4 C3 108.2(8) . . ?
C5 C4 C3 132.5(8) . . ?
C6 C5 C4 122.5(8) . . ?
C6 C5 C19 117.6(8) . . ?
C4 C5 C19 119.9(8) . . ?
C5 C6 N2 126.5(8) . . ?
C5 C6 C7 126.7(8) . . ?
N2 C6 C7 106.8(8) . . ?
C8 C7 C6 108.9(8) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 C9 107.0(8) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 N5 122.6(8) . . ?
N2 C9 C8 110.5(8) . . ?
N5 C9 C8 126.8(8) . . ?
N5 C10 N3 122.4(8) . . ?
N5 C10 C11 127.7(9) . . ?
N3 C10 C11 109.9(9) . . ?
C12 C11 C10 106.1(9) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
C11 C12 C13 109.6(9) . . ?
C11 C12 H12 125.2 . . ?
C13 C12 H12 125.2 . . ?
C14 C13 N3 125.6(9) . . ?
C14 C13 C12 126.9(9) . . ?
N3 C13 C12 107.5(9) . . ?
C13 C14 C15 123.2(9) . . ?
C13 C14 C28 116.4(9) . . ?
C15 C14 C28 120.3(9) . . ?
N4 C15 C14 120.4(9) . . ?
N4 C15 C16 106.9(9) . . ?
C14 C15 C16 132.7(9) . . ?
C17 C16 C15 107.8(9) . . ?
C17 C16 Br2 116.7(10) . . ?
C15 C16 Br2 134.6(10) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Br2 C16 H16 12.0 . . ?
C16 C17 C18 107.3(9) . . ?
C16 C17 Br3 128.4(8) . . ?
C18 C17 Br3 123.0(8) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
Br3 C17 H17 10.2 . . ?
N4 C18 C17 107.8(8) . . ?
N4 C18 C1 112.2(8) . . ?
C17 C18 C1 140.0(10) . . ?
C24 C19 C20 120.4(8) . . ?
C24 C19 C5 120.6(8) . . ?
C20 C19 C5 119.0(8) . . ?
C21 C20 C19 117.2(9) . . ?
C21 C20 C25 121.7(9) . . ?
C19 C20 C25 121.1(9) . . ?
C22 C21 C20 123.7(10) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C21 C22 C23 118.2(9) . . ?
C21 C22 C26 121.6(10) . . ?
C23 C22 C26 120.3(10) . . ?
C24 C23 C22 121.6(9) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 118.9(9) . . ?
C23 C24 C27 120.1(9) . . ?
C19 C24 C27 121.0(9) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.6(9) . . ?
C29 C28 C14 120.5(9) . . ?
C33 C28 C14 117.9(9) . . ?
C28 C29 C30 117.2(11) . . ?
C28 C29 C34 122.3(10) . . ?
C30 C29 C34 120.5(11) . . ?
C31 C30 C29 120.9(11) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 119.0(10) . . ?
C32 C31 C35 124.3(13) . . ?
C30 C31 C35 116.7(13) . . ?
C31 C32 C33 123.0(12) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C28 C33 C32 118.2(11) . . ?
C28 C33 C36 121.3(10) . . ?
C32 C33 C36 120.5(11) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N5 111.8(7) . . ?
C38 C37 H37A 109.3 . . ?
N5 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
N5 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C43 116.9(10) . . ?
C39 C38 C37 121.8(10) . . ?
C43 C38 C37 121.2(9) . . ?
C38 C39 C40 120.2(12) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.5(12) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 122.1(13) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 118.0(12) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C42 C43 C38 123.3(11) . . ?
C42 C43 H43 118.3 . . ?
C38 C43 H43 118.3 . . ?
C2S C1S Cl2 111.5(14) . . ?
C2S C1S Cl2B 107(2) . . ?
Cl2 C1S Cl2B 34.3(13) . . ?
C2S C1S H1S1 109.3 . . ?
Cl2 C1S H1S1 109.3 . . ?
Cl2B C1S H1S1 137.3 . . ?
C2S C1S H1S2 109.3 . . ?
Cl2 C1S H1S2 109.3 . . ?
Cl2B C1S H1S2 79.8 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl1 C2S C1S 112(2) . . ?
Cl1 C2S Cl1B 30.9(13) . . ?
C1S C2S Cl1B 115.1(19) . . ?
Cl1 C2S H2S1 109.3 . . ?
C1S C2S H2S1 109.3 . . ?
Cl1B C2S H2S1 79.8 . . ?
Cl1 C2S H2S2 109.2 . . ?
C1S C2S H2S2 109.3 . . ?
Cl1B C2S H2S2 129.3 . . ?
H2S1 C2S H2S2 107.9 . . ?
C4 N1 C1 108.6(7) . . ?
C4 N1 Ni1 134.1(6) . . ?
C1 N1 Ni1 117.2(6) . . ?
C9 N2 C6 106.7(7) . . ?
C9 N2 Ni1 127.5(6) . . ?
C6 N2 Ni1 125.7(6) . . ?
C10 N3 C13 106.8(7) . . ?
C10 N3 Ni1 126.9(6) . . ?
C13 N3 Ni1 126.3(6) . . ?
C18 N4 C15 110.2(8) . . ?
C18 N4 Ni1 117.2(6) . . ?
C15 N4 Ni1 132.5(7) . . ?
C10 N5 C9 126.4(7) . . ?
C10 N5 C37 116.8(7) . . ?
C9 N5 C37 116.8(8) . . ?
N1 Ni1 N2 91.8(3) . . ?
N1 Ni1 N3 174.1(3) . . ?
N2 Ni1 N3 94.0(3) . . ?
N1 Ni1 N4 82.2(3) . . ?
N2 Ni1 N4 174.0(3) . . ?
N3 Ni1 N4 91.9(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.645
_refine_diff_density_min         -2.757
_refine_diff_density_rms         0.230
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane'
