# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_zh006
_database_code_depnum_ccdc_archive 'CCDC 1830669'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Br2 Cu N4 O4, 2(C6 H6)'
_chemical_formula_sum            'C58 H48 Br2 Cu N4 O4'
_chemical_formula_weight         1088.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.4411(18)
_cell_length_b                   8.8490(10)
_cell_length_c                   18.948(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.172(2)
_cell_angle_gamma                90
_cell_volume                     2495.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0646 before and 0.0453 after correction. The Ratio of minimum to maximum transmission is 0.7657. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1110
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and benzene by slow evaporation'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          
'The material crystallizes with one moledule of benzene in the asymmetric unit.'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4845
_reflns_number_total             6173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+13.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          
'Both the solvent benzene and the ester group are disordered and were modeled in two orientations.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C23-C22A \\sim C23-C22
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C24A \\sim C25A
\\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C24, C25, C26, C27, C28, C29, C24A, C25A, C26A, C27A, C28A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O1, C20, C21, C22, C23, O2A, O1A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, O1, O1A, O2, C21, O2A, C22A, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=FVAR(1)
 Sof(H20C)=Sof(H20D)=Sof(H23C)=Sof(H23D)=Sof(O2A)=Sof(O1A)=Sof(C22A)=Sof(H22A)=
 1-FVAR(2)
 Sof(O2)=Sof(O1)=Sof(H20A)=Sof(H20B)=Sof(C22)=Sof(H22)=Sof(H23A)=Sof(H23B)=
 FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A), C22A(H22A)
6.c Fitted hexagon refined as free rotating group:
 C24(C25,C26,C27,C28,C29), C24A(C25A,C26A,C27A,C28A,C29A)
6.d X=CH2 refined with riding coordinates:
 C23(H23A,H23B), C23(H23C,H23D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.13185(3) 0.38748(5) 0.60377(2) 0.02375(12) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.500000 0.500000 0.01388(15) Uani 1 2 d S T P . .
O2 O 0.4558(3) 0.8633(7) 0.1633(3) 0.0646(19) Uani 0.878(8) 1 d . U . A 1
O1 O 0.4420(3) 0.8345(6) 0.2745(3) 0.0356(11) Uani 0.878(8) 1 d . U . A 1
N2 N 0.1497(2) 0.5422(4) 0.37206(18) 0.0159(7) Uani 1 1 d . . . . .
N1 N 0.0634(2) 0.4930(4) 0.43252(18) 0.0171(7) Uani 1 1 d . . . . .
C1 C 0.1199(3) 0.5904(4) 0.4259(2) 0.0153(8) Uani 1 1 d . . . . .
C2 C 0.1524(3) 0.7272(5) 0.4739(2) 0.0197(8) Uani 1 1 d . . . . .
C3 C 0.0918(3) 0.8279(5) 0.4803(3) 0.0259(9) Uani 1 1 d . . . . .
H3 H 0.028984 0.812106 0.451642 0.031 Uiso 1 1 calc R . . . .
C4 C 0.1238(4) 0.9538(5) 0.5294(3) 0.0321(11) Uani 1 1 d . . . . .
H4 H 0.082257 1.023938 0.533571 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2135(4) 0.9767(5) 0.5713(3) 0.0367(12) Uani 1 1 d . . . . .
H5 H 0.234108 1.060567 0.605677 0.044 Uiso 1 1 calc R . . . .
C6 C 0.2760(4) 0.8764(6) 0.5637(3) 0.0396(12) Uani 1 1 d . . . . .
H6 H 0.338659 0.893875 0.591683 0.048 Uiso 1 1 calc R . . . .
C7 C 0.2452(3) 0.7520(5) 0.5150(3) 0.0318(10) Uani 1 1 d . . . . .
H7 H 0.286694 0.683841 0.509363 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1110(2) 0.4026(4) 0.3446(2) 0.0136(7) Uani 1 1 d . . . . .
C9 C 0.1155(3) 0.3045(4) 0.2886(2) 0.0172(8) Uani 1 1 d . . . . .
H9 H 0.150020 0.327734 0.260589 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0667(3) 0.1710(5) 0.2762(2) 0.0196(8) Uani 1 1 d . . . . .
H10 H 0.068403 0.100664 0.238950 0.023 Uiso 1 1 calc R . . . .
C11 C 0.0154(3) 0.1374(5) 0.3168(2) 0.0229(9) Uani 1 1 d . . . . .
H11 H -0.014606 0.042755 0.308409 0.027 Uiso 1 1 calc R . . . .
C12 C 0.0069(3) 0.2392(5) 0.3696(2) 0.0195(8) Uani 1 1 d . . . . .
H12 H -0.030135 0.218112 0.395552 0.023 Uiso 1 1 calc R . . . .
C13 C 0.0553(3) 0.3730(4) 0.3821(2) 0.0146(7) Uani 1 1 d . . . . .
C14 C 0.2044(3) 0.6269(5) 0.3436(2) 0.0181(8) Uani 1 1 d . . . . .
C15 C 0.2804(3) 0.5603(5) 0.3423(2) 0.0231(9) Uani 1 1 d . . . . .
H15 H 0.299031 0.462161 0.363348 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3286(3) 0.6401(5) 0.3095(3) 0.0271(10) Uani 1 1 d . . . . .
H16 H 0.380555 0.595939 0.308104 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3018(3) 0.7838(5) 0.2788(3) 0.0276(10) Uani 1 1 d . . . . .
C18 C 0.2278(3) 0.8493(5) 0.2828(3) 0.0271(10) Uani 1 1 d . . . . .
H18 H 0.210855 0.949052 0.263555 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1777(3) 0.7719(5) 0.3145(2) 0.0226(9) Uani 1 1 d . . . . .
H19 H 0.126129 0.817062 0.316175 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3490(4) 0.8677(6) 0.2374(4) 0.0419(13) Uani 1 1 d . U . . .
H20A H 0.324179 0.836303 0.182058 0.050 Uiso 0.878(8) 1 calc R . . A 1
H20B H 0.339488 0.977768 0.239332 0.050 Uiso 0.878(8) 1 calc R . . A 1
H20C H 0.306438 0.884483 0.182349 0.050 Uiso 0.122(8) 1 calc R . . A 2
H20D H 0.368907 0.967654 0.262240 0.050 Uiso 0.122(8) 1 calc R . . A 2
C21 C 0.4916(4) 0.8372(6) 0.2337(3) 0.0329(11) Uani 1 1 d . U . . .
C22 C 0.5833(4) 0.7992(7) 0.2786(3) 0.0356(14) Uani 0.878(8) 1 d D U . A 1
H22 H 0.604312 0.787241 0.333334 0.043 Uiso 0.878(8) 1 calc R . . A 1
C23 C 0.6413(4) 0.7796(6) 0.2469(3) 0.0404(12) Uani 1 1 d D U . . .
H23A H 0.621706 0.791088 0.192225 0.049 Uiso 0.878(8) 1 calc R . . A 1
H23B H 0.702109 0.754289 0.278987 0.049 Uiso 0.878(8) 1 calc R . . A 1
H23C H 0.653522 0.885012 0.251820 0.049 Uiso 0.122(8) 1 calc R . . A 2
H23D H 0.686470 0.710423 0.249023 0.049 Uiso 0.122(8) 1 calc R . . A 2
C24 C 0.3509(10) 1.1368(9) 0.0317(5) 0.046(3) Uani 0.567(15) 1 d . U . B 1
H24 H 0.335304 1.062120 0.059852 0.055 Uiso 0.567(15) 1 calc R . . B 1
C25 C 0.4352(8) 1.1345(13) 0.0314(6) 0.054(3) Uani 0.567(15) 1 d G U . B 1
H25 H 0.477300 1.058185 0.059212 0.065 Uiso 0.567(15) 1 calc R . . B 1
C26 C 0.4580(6) 1.2438(18) -0.0098(8) 0.054(3) Uani 0.567(15) 1 d G U . B 1
H26 H 0.515652 1.242190 -0.010055 0.065 Uiso 0.567(15) 1 calc R . . B 1
C27 C 0.3964(11) 1.3554(12) -0.0506(7) 0.059(4) Uani 0.567(15) 1 d G U . B 1
H27 H 0.412009 1.430132 -0.078684 0.071 Uiso 0.567(15) 1 calc R . . B 1
C28 C 0.3121(9) 1.3578(11) -0.0502(7) 0.052(4) Uani 0.567(15) 1 d G U . B 1
H28 H 0.270013 1.434069 -0.078045 0.062 Uiso 0.567(15) 1 calc R . . B 1
C29 C 0.2893(5) 1.2485(15) -0.0090(7) 0.046(3) Uani 0.567(15) 1 d G U . B 1
H29 H 0.231660 1.250065 -0.008778 0.055 Uiso 0.567(15) 1 calc R . . B 1
C24A C 0.4028(14) 1.1317(13) 0.0347(7) 0.058(4) Uani 0.433(15) 1 d . U . B 2
H24A H 0.417504 1.045725 0.067810 0.069 Uiso 0.433(15) 1 calc R . . B 2
C25A C 0.4665(7) 1.1941(19) 0.0131(9) 0.054(4) Uani 0.433(15) 1 d G U . B 2
H25A H 0.524745 1.150732 0.031534 0.064 Uiso 0.433(15) 1 calc R . . B 2
C26A C 0.4449(9) 1.3199(19) -0.0353(8) 0.054(4) Uani 0.433(15) 1 d G U . B 2
H26A H 0.488456 1.362551 -0.050071 0.065 Uiso 0.433(15) 1 calc R . . B 2
C27A C 0.3597(12) 1.3834(12) -0.0623(7) 0.050(4) Uani 0.433(15) 1 d G U . B 2
H27A H 0.344925 1.469366 -0.095402 0.061 Uiso 0.433(15) 1 calc R . . B 2
C28A C 0.2960(6) 1.321(2) -0.0407(10) 0.050(4) Uani 0.433(15) 1 d G U . B 2
H28A H 0.237684 1.364361 -0.059127 0.060 Uiso 0.433(15) 1 calc R . . B 2
C29A C 0.3175(11) 1.195(2) 0.0078(9) 0.053(4) Uani 0.433(15) 1 d G U . B 2
H29A H 0.273972 1.152541 0.022479 0.063 Uiso 0.433(15) 1 calc R . . B 2
O2A O 0.538(2) 0.959(4) 0.277(3) 0.061(11) Uani 0.122(8) 1 d . U . A 2
O1A O 0.427(2) 0.783(3) 0.240(2) 0.033(7) Uani 0.122(8) 1 d . U . A 2
C22A C 0.561(2) 0.729(6) 0.237(5) 0.07(2) Uani 0.122(8) 1 d D U . A 2
H22A H 0.548304 0.623665 0.231946 0.088 Uiso 0.122(8) 1 calc R . . A 2


_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 2.4353(5) . ?
Cu1 N1 1.965(3) . ?
Cu1 N1 1.965(3) 3_566 ?
O2 C21 1.230(6) . ?
O1 C20 1.415(7) . ?
O1 C21 1.343(6) . ?
N2 C1 1.375(4) . ?
N2 C8 1.386(5) . ?
N2 C14 1.439(5) . ?
N1 C1 1.311(5) . ?
N1 C13 1.396(5) . ?
C1 C2 1.471(5) . ?
C2 C3 1.380(6) . ?
C2 C7 1.404(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(5) . ?
C8 C13 1.403(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C14 C15 1.393(6) . ?
C14 C19 1.393(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 C18 1.379(6) . ?
C17 C20 1.511(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 O1A 1.46(3) . ?
C21 C22 1.421(8) . ?
C21 O2A 1.37(3) . ?
C21 O1A 1.22(3) . ?
C21 C22A 1.47(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.336(8) . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C23 H23C 0.9500 . ?
C23 H23D 0.9500 . ?
C23 C22A 1.333(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C22A H22A 0.9500 . ?

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
Br1 Cu1 Br1 180.0 3_566 . ?
N1 Cu1 Br1 88.62(10) . . ?
N1 Cu1 Br1 88.62(10) 3_566 3_566 ?
N1 Cu1 Br1 91.38(10) . 3_566 ?
N1 Cu1 Br1 91.38(10) 3_566 . ?
N1 Cu1 N1 180.0 . 3_566 ?
C21 O1 C20 120.2(4) . . ?
C1 N2 C8 107.7(3) . . ?
C1 N2 C14 126.4(3) . . ?
C8 N2 C14 125.7(3) . . ?
C1 N1 Cu1 129.4(3) . . ?
C1 N1 C13 107.5(3) . . ?
C13 N1 Cu1 123.1(3) . . ?
N2 C1 C2 124.3(3) . . ?
N1 C1 N2 111.0(3) . . ?
N1 C1 C2 124.6(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 120.4(4) . . ?
C7 C2 C1 119.6(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
N2 C8 C9 132.5(3) . . ?
N2 C8 C13 105.7(3) . . ?
C9 C8 C13 121.7(4) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.3(3) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.6(4) . . ?
C13 C12 H12 121.7 . . ?
N1 C13 C8 108.2(3) . . ?
C12 C13 N1 130.3(3) . . ?
C12 C13 C8 121.5(3) . . ?
C15 C14 N2 119.7(4) . . ?
C15 C14 C19 121.1(4) . . ?
C19 C14 N2 119.1(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C20 121.7(4) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 C20 118.8(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 120.6 . . ?
C18 C19 C14 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
O1 C20 C17 109.0(4) . . ?
O1 C20 H20A 109.9 . . ?
O1 C20 H20B 109.9 . . ?
C17 C20 H20A 109.9 . . ?
C17 C20 H20B 109.9 . . ?
C17 C20 H20C 109.4 . . ?
C17 C20 H20D 109.4 . . ?
H20A C20 H20B 108.3 . . ?
H20C C20 H20D 108.0 . . ?
O1A C20 C17 111.4(13) . . ?
O1A C20 H20C 109.4 . . ?
O1A C20 H20D 109.4 . . ?
O2 C21 O1 120.0(5) . . ?
O2 C21 C22 126.2(5) . . ?
O1 C21 C22 113.7(5) . . ?
O2A C21 C22A 106(2) . . ?
O1A C21 O2A 122(2) . . ?
O1A C21 C22A 116(2) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(5) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
H23C C23 H23D 120.0 . . ?
C22A C23 H23C 120.0 . . ?
C22A C23 H23D 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C29 120.0 . . ?
C29 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C29A 120.0 . . ?
C29A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C21 O1A C20 126(2) . . ?
C21 C22A H22A 120.3 . . ?
C23 C22A C21 119(4) . . ?
C23 C22A H22A 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 179.6(3) . . . . ?
Cu1 N1 C1 C2 4.0(6) . . . . ?
Cu1 N1 C13 C8 -178.5(3) . . . . ?
Cu1 N1 C13 C12 -1.7(6) . . . . ?
O2 C21 C22 C23 -3.7(10) . . . . ?
O1 C21 C22 C23 172.6(6) . . . . ?
N2 C1 C2 C3 132.4(4) . . . . ?
N2 C1 C2 C7 -49.5(6) . . . . ?
N2 C8 C9 C10 179.9(4) . . . . ?
N2 C8 C13 N1 -1.4(4) . . . . ?
N2 C8 C13 C12 -178.5(3) . . . . ?
N2 C14 C15 C16 175.5(4) . . . . ?
N2 C14 C19 C18 -176.1(4) . . . . ?
N1 C1 C2 C3 -52.5(6) . . . . ?
N1 C1 C2 C7 125.5(5) . . . . ?
C1 N2 C8 C9 178.1(4) . . . . ?
C1 N2 C8 C13 1.8(4) . . . . ?
C1 N2 C14 C15 130.9(4) . . . . ?
C1 N2 C14 C19 -52.1(6) . . . . ?
C1 N1 C13 C8 0.4(4) . . . . ?
C1 N1 C13 C12 177.2(4) . . . . ?
C1 C2 C3 C4 176.7(4) . . . . ?
C1 C2 C7 C6 -176.4(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C2 C7 C6 1.7(7) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C4 C5 C6 C7 -1.8(8) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C7 C2 C3 C4 -1.3(6) . . . . ?
C8 N2 C1 N1 -1.7(4) . . . . ?
C8 N2 C1 C2 173.9(4) . . . . ?
C8 N2 C14 C15 -55.4(5) . . . . ?
C8 N2 C14 C19 121.5(4) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C8 C13 N1 -178.2(4) . . . . ?
C9 C8 C13 C12 4.7(6) . . . . ?
C9 C10 C11 C12 3.0(7) . . . . ?
C10 C11 C12 C13 -2.7(6) . . . . ?
C11 C12 C13 N1 -177.4(4) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C13 N1 C1 N2 0.8(4) . . . . ?
C13 N1 C1 C2 -174.8(4) . . . . ?
C13 C8 C9 C10 -4.3(6) . . . . ?
C14 N2 C1 N1 172.9(4) . . . . ?
C14 N2 C1 C2 -11.5(6) . . . . ?
C14 N2 C8 C9 3.5(7) . . . . ?
C14 N2 C8 C13 -172.8(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C14 C19 C18 0.8(6) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C15 C16 C17 C20 -175.3(5) . . . . ?
C16 C17 C18 C19 -2.4(7) . . . . ?
C16 C17 C20 O1 -36.0(7) . . . . ?
C16 C17 C20 O1A -4.2(17) . . . . ?
C17 C18 C19 C14 1.1(7) . . . . ?
C17 C20 O1A C21 -157(3) . . . . ?
C18 C17 C20 O1 147.0(5) . . . . ?
C18 C17 C20 O1A 178.7(16) . . . . ?
C19 C14 C15 C16 -1.4(6) . . . . ?
C20 O1 C21 O2 -2.5(9) . . . . ?
C20 O1 C21 C22 -179.1(5) . . . . ?
C20 C17 C18 C19 174.7(5) . . . . ?
C21 O1 C20 C17 151.2(5) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
O2A C21 O1A C20 50(5) . . . . ?
O2A C21 C22A C23 -27(7) . . . . ?
O1A C21 C22A C23 -166(5) . . . . ?
C22A C21 O1A C20 -179(4) . . . . ?

# end Validation Reply Form
_olex2_date_sample_data_collection 2017-11-21
_olex2_date_sample_submission    2017-11-20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_original_sample_id ES-2-92
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT213_zh006               
;
PROBLEM: Atom O1A             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: O1A is part of a disordered fragment with fairly low occupancy.  There
isn't much electron density there to model.
;
