# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# 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 
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data_0p00GPa
_database_code_depnum_ccdc_archive 'CCDC 1972723'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu2 N8'
_chemical_formula_sum            'C42 H40 Cu2 N8'
_chemical_formula_weight         783.90
_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 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3050 1.5030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.3657(15)
_cell_length_b                   9.9388(6)
_cell_length_c                   29.1779(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.788(2)
_cell_angle_gamma                90
_cell_volume                     7347.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.853
_diffrn_reflns_theta_min         1.524
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 2 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_source         'Advanced Light Source Beamline 11.3.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5654
_reflns_number_total             6712
_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       'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.030
_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)+(0.1394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.75767(2) 0.38027(4) 0.67820(2) 0.0415(2) Uani 1 1 d . . . . .
Cu2 Cu 0.74021(2) 0.59499(4) 0.58341(2) 0.0393(2) Uani 1 1 d . . . . .
N1 N 0.69917(10) 0.5294(3) 0.67580(9) 0.0385(6) Uani 1 1 d . . . . .
N2 N 0.79839(10) 0.5207(3) 0.70644(10) 0.0453(7) Uani 1 1 d . . . . .
N3 N 0.81638(11) 0.2644(3) 0.69289(10) 0.0470(7) Uani 1 1 d . . . . .
N4 N 0.72863(11) 0.2109(3) 0.65118(9) 0.0421(6) Uani 1 1 d . . . . .
N5 N 0.67316(10) 0.6857(3) 0.59872(9) 0.0389(6) Uani 1 1 d . . . . .
N6 N 0.75967(11) 0.7758(3) 0.57087(10) 0.0446(7) Uani 1 1 d . . . . .
N7 N 0.80965(10) 0.5450(3) 0.56857(10) 0.0433(7) Uani 1 1 d . . . . .
N8 N 0.72781(11) 0.3922(3) 0.57947(10) 0.0408(7) Uani 1 1 d . . . . .
C1 C 0.71912(14) 0.6386(4) 0.69529(12) 0.0421(8) Uani 1 1 d . . . . .
H1 H 0.6984 0.7153 0.6979 0.050 Uiso 1 1 calc R . . . .
C2 C 0.77234(14) 0.6385(4) 0.71229(12) 0.0443(8) Uani 1 1 d . . . . .
C3 C 0.80618(15) 0.7277(4) 0.73568(13) 0.0514(9) Uani 1 1 d . . . . .
H3 H 0.7987 0.8156 0.7441 0.062 Uiso 1 1 calc R . . . .
C4 C 0.85332(14) 0.6592(4) 0.74396(14) 0.0553(10) Uani 1 1 d . . . . .
H4 H 0.8836 0.6936 0.7589 0.066 Uiso 1 1 calc R . . . .
C5 C 0.84721(13) 0.5288(4) 0.72579(12) 0.0453(8) Uani 1 1 d . . . . .
C6 C 0.88784(14) 0.4180(4) 0.72347(13) 0.0513(9) Uani 1 1 d . . . . .
C7 C 0.92070(19) 0.4114(5) 0.76928(18) 0.0775(14) Uani 1 1 d . . . . .
H7A H 0.9387 0.4954 0.7745 0.116 Uiso 1 1 calc GR . . . .
H7B H 0.9461 0.3401 0.7680 0.116 Uiso 1 1 calc GR . . . .
H7C H 0.8978 0.3945 0.7939 0.116 Uiso 1 1 calc GR . . . .
C8 C 0.92393(17) 0.4513(5) 0.68355(19) 0.0768(13) Uani 1 1 d . . . . .
H8A H 0.9036 0.4482 0.6550 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.9520 0.3865 0.6831 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.9386 0.5397 0.6879 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.86415(13) 0.2798(4) 0.71346(11) 0.0446(8) Uani 1 1 d . . . . .
C10 C 0.88709(15) 0.1525(4) 0.71837(13) 0.0537(9) Uani 1 1 d . . . . .
H10 H 0.9203 0.1341 0.7317 0.064 Uiso 1 1 calc R . . . .
C11 C 0.85189(15) 0.0589(4) 0.69996(13) 0.0535(9) Uani 1 1 d . . . . .
H11 H 0.8569 -0.0337 0.6983 0.064 Uiso 1 1 calc R . . . .
C12 C 0.80742(15) 0.1304(4) 0.68433(13) 0.0459(8) Uani 1 1 d . . . . .
C13 C 0.75829(14) 0.1069(3) 0.65971(13) 0.0442(8) Uani 1 1 d . . . . .
H13 H 0.7481 0.0211 0.6502 0.053 Uiso 1 1 calc R . . . .
C14 C 0.68339(12) 0.2133(3) 0.62112(10) 0.0378(7) Uani 1 1 d . . . . .
C15 C 0.63919(14) 0.1333(3) 0.62666(12) 0.0440(8) Uani 1 1 d . . . . .
H15 H 0.6402 0.0676 0.6494 0.053 Uiso 1 1 calc R . . . .
C16 C 0.59348(13) 0.1497(4) 0.59888(13) 0.0471(8) Uani 1 1 d . . . . .
C17 C 0.54657(16) 0.0589(5) 0.60505(17) 0.0713(12) Uani 1 1 d . . . . .
H17A H 0.5564 -0.0118 0.6262 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.5354 0.0205 0.5760 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.5182 0.1103 0.6169 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.59144(13) 0.2522(4) 0.56603(12) 0.0467(8) Uani 1 1 d . . . . .
C19 C 0.54201(15) 0.2801(6) 0.53679(15) 0.0697(12) Uani 1 1 d . . . . .
H19A H 0.5347 0.2052 0.5167 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.5469 0.3598 0.5189 0.105 Uiso 1 1 calc GR . . . .
H19C H 0.5129 0.2931 0.5562 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.63599(13) 0.3319(4) 0.56066(11) 0.0432(8) Uani 1 1 d . . . . .
H20 H 0.6345 0.4005 0.5390 0.052 Uiso 1 1 calc R . . . .
C21 C 0.68220(12) 0.3115(3) 0.58673(11) 0.0377(7) Uani 1 1 d . . . . .
C22 C 0.77187(13) 0.3318(4) 0.56971(11) 0.0428(8) Uani 1 1 d . . . . .
H22 H 0.7731 0.2386 0.5672 0.051 Uiso 1 1 calc R . . . .
C23 C 0.81715(13) 0.4093(4) 0.56308(12) 0.0440(8) Uani 1 1 d . . . . .
C24 C 0.86654(16) 0.3901(4) 0.54505(16) 0.0607(11) Uani 1 1 d . . . . .
H24 H 0.8819 0.3082 0.5380 0.073 Uiso 1 1 calc R . . . .
C25 C 0.88813(14) 0.5161(5) 0.53976(15) 0.0622(11) Uani 1 1 d . . . . .
H25 H 0.9211 0.5346 0.5285 0.075 Uiso 1 1 calc R . . . .
C26 C 0.85180(14) 0.6118(4) 0.55423(13) 0.0467(9) Uani 1 1 d . . . . .
C27 C 0.85549(13) 0.7634(4) 0.55852(12) 0.0473(8) Uani 1 1 d . . . . .
C28 C 0.87806(16) 0.7943(5) 0.60776(13) 0.0592(10) Uani 1 1 d . . . . .
H28A H 0.8553 0.7565 0.6297 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.8802 0.8900 0.6121 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.9126 0.7557 0.6120 0.089 Uiso 1 1 calc GR . . . .
C29 C 0.89295(15) 0.8213(5) 0.52357(14) 0.0624(11) Uani 1 1 d . . . . .
H29A H 0.9248 0.7692 0.5241 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.9013 0.9130 0.5314 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.8761 0.8179 0.4934 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.80208(13) 0.8320(4) 0.55298(11) 0.0430(8) Uani 1 1 d . . . . .
C31 C 0.78698(15) 0.9588(4) 0.53532(12) 0.0510(9) Uani 1 1 d . . . . .
H31 H 0.8089 1.0195 0.5211 0.061 Uiso 1 1 calc R . . . .
C32 C 0.73374(15) 0.9779(4) 0.54271(12) 0.0480(8) Uani 1 1 d . . . . .
H32 H 0.7133 1.0525 0.5345 0.058 Uiso 1 1 calc R . . . .
C33 C 0.71724(13) 0.8615(3) 0.56505(13) 0.0425(8) Uani 1 1 d . . . . .
C34 C 0.67112(13) 0.8091(3) 0.58308(12) 0.0417(7) Uani 1 1 d . . . . .
H34 H 0.6404 0.8600 0.5839 0.050 Uiso 1 1 calc R . . . .
C35 C 0.63182(12) 0.6233(3) 0.62165(11) 0.0362(7) Uani 1 1 d . . . . .
C36 C 0.64595(12) 0.5380(3) 0.65806(11) 0.0363(7) Uani 1 1 d . . . . .
C37 C 0.60638(13) 0.4628(4) 0.67755(11) 0.0422(8) Uani 1 1 d . . . . .
H37 H 0.6155 0.4029 0.7011 0.051 Uiso 1 1 calc R . . . .
C38 C 0.55338(13) 0.4750(4) 0.66271(12) 0.0443(8) Uani 1 1 d . . . . .
C39 C 0.51285(18) 0.3891(5) 0.68481(17) 0.0692(13) Uani 1 1 d . . . . .
H39A H 0.4973 0.3282 0.6625 0.104 Uiso 1 1 calc GR . . . .
H39B H 0.4859 0.4456 0.6965 0.104 Uiso 1 1 calc GR . . . .
H39C H 0.5295 0.3387 0.7096 0.104 Uiso 1 1 calc GR . . . .
C40 C 0.53947(13) 0.5665(4) 0.62818(12) 0.0451(8) Uani 1 1 d . . . . .
C41 C 0.48231(15) 0.5884(5) 0.61137(17) 0.0661(12) Uani 1 1 d . . . . .
H41A H 0.4690 0.5080 0.5968 0.099 Uiso 1 1 calc GR . . . .
H41B H 0.4805 0.6614 0.5898 0.099 Uiso 1 1 calc GR . . . .
H41C H 0.4614 0.6097 0.6370 0.099 Uiso 1 1 calc GR . . . .
C42 C 0.57877(13) 0.6377(4) 0.60764(12) 0.0426(8) Uani 1 1 d . . . . .
H42 H 0.5696 0.6968 0.5839 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.096(3) . ?
Cu1 N2 1.900(3) . ?
Cu1 N3 1.915(3) . ?
Cu1 N4 1.985(3) . ?
Cu2 N5 1.995(3) . ?
Cu2 N6 1.904(3) . ?
Cu2 N7 1.900(3) . ?
Cu2 N8 2.043(3) . ?
N1 C1 1.315(4) . ?
N1 C36 1.425(4) . ?
N2 C2 1.359(5) . ?
N2 C5 1.338(4) . ?
N3 C9 1.335(4) . ?
N3 C12 1.372(5) . ?
N4 C13 1.295(4) . ?
N4 C14 1.410(4) . ?
N5 C34 1.308(4) . ?
N5 C35 1.415(4) . ?
N6 C30 1.340(4) . ?
N6 C33 1.376(5) . ?
N7 C23 1.372(4) . ?
N7 C26 1.343(4) . ?
N8 C21 1.432(4) . ?
N8 C22 1.312(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.415(5) . ?
C2 C3 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(5) . ?
C5 C6 1.512(5) . ?
C6 C7 1.542(6) . ?
C6 C8 1.552(6) . ?
C6 C9 1.522(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.397(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 C13 1.427(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 C21 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C16 C17 1.512(5) . ?
C16 C18 1.397(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.508(5) . ?
C18 C20 1.395(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(5) . ?
C23 C24 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(5) . ?
C26 C27 1.515(5) . ?
C27 C28 1.551(5) . ?
C27 C29 1.539(5) . ?
C27 C30 1.518(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.408(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(5) . ?
C33 C34 1.406(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(5) . ?
C35 C42 1.395(5) . ?
C36 C37 1.395(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.397(5) . ?
C38 C39 1.506(5) . ?
C38 C40 1.390(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.524(5) . ?
C40 C42 1.383(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.19(11) . . ?
N2 Cu1 N3 86.80(12) . . ?
N2 Cu1 N4 168.05(12) . . ?
N3 Cu1 N1 167.03(11) . . ?
N3 Cu1 N4 81.28(11) . . ?
N4 Cu1 N1 109.75(11) . . ?
N5 Cu2 N8 109.16(11) . . ?
N6 Cu2 N5 81.25(11) . . ?
N6 Cu2 N8 164.04(12) . . ?
N7 Cu2 N5 168.25(12) . . ?
N7 Cu2 N6 87.21(12) . . ?
N7 Cu2 N8 82.58(12) . . ?
C1 N1 Cu1 108.2(2) . . ?
C1 N1 C36 116.4(3) . . ?
C36 N1 Cu1 135.4(2) . . ?
C2 N2 Cu1 115.5(2) . . ?
C5 N2 Cu1 134.4(3) . . ?
C5 N2 C2 109.9(3) . . ?
C9 N3 Cu1 135.3(3) . . ?
C9 N3 C12 109.4(3) . . ?
C12 N3 Cu1 115.0(2) . . ?
C13 N4 Cu1 113.5(2) . . ?
C13 N4 C14 125.5(3) . . ?
C14 N4 Cu1 120.5(2) . . ?
C34 N5 Cu2 111.4(2) . . ?
C34 N5 C35 124.0(3) . . ?
C35 N5 Cu2 124.5(2) . . ?
C30 N6 Cu2 133.5(3) . . ?
C30 N6 C33 109.4(3) . . ?
C33 N6 Cu2 113.5(2) . . ?
C23 N7 Cu2 114.8(2) . . ?
C26 N7 Cu2 134.6(3) . . ?
C26 N7 C23 109.4(3) . . ?
C21 N8 Cu2 131.9(2) . . ?
C22 N8 Cu2 109.4(2) . . ?
C22 N8 C21 118.6(3) . . ?
N1 C1 H1 120.3 . . ?
N1 C1 C2 119.4(3) . . ?
C2 C1 H1 120.3 . . ?
N2 C2 C1 114.7(3) . . ?
N2 C2 C3 108.6(3) . . ?
C3 C2 C1 136.7(3) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 C2 106.2(3) . . ?
C4 C3 H3 126.9 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(3) . . ?
C5 C4 H4 126.0 . . ?
N2 C5 C4 107.3(3) . . ?
N2 C5 C6 123.8(3) . . ?
C4 C5 C6 128.7(3) . . ?
C5 C6 C7 109.5(3) . . ?
C5 C6 C8 107.9(3) . . ?
C5 C6 C9 113.7(3) . . ?
C7 C6 C8 110.3(4) . . ?
C9 C6 C7 108.6(3) . . ?
C9 C6 C8 106.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 122.1(3) . . ?
N3 C9 C10 107.8(3) . . ?
C10 C9 C6 129.7(3) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 C9 108.2(3) . . ?
C11 C10 H10 125.9 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.4(3) . . ?
C12 C11 H11 126.8 . . ?
N3 C12 C11 108.2(3) . . ?
N3 C12 C13 112.5(3) . . ?
C11 C12 C13 139.1(4) . . ?
N4 C13 C12 116.8(3) . . ?
N4 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
C15 C14 N4 123.7(3) . . ?
C15 C14 C21 119.5(3) . . ?
C21 C14 N4 116.5(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 C18 119.1(3) . . ?
C18 C16 C17 120.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 121.6(3) . . ?
C20 C18 C16 119.2(3) . . ?
C20 C18 C19 119.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 119.1 . . ?
C21 C20 C18 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C14 C21 N8 120.5(3) . . ?
C20 C21 N8 120.5(3) . . ?
C20 C21 C14 119.0(3) . . ?
N8 C22 H22 120.3 . . ?
N8 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
N7 C23 C22 113.8(3) . . ?
N7 C23 C24 108.1(3) . . ?
C24 C23 C22 137.1(3) . . ?
C23 C24 H24 126.7 . . ?
C25 C24 C23 106.6(3) . . ?
C25 C24 H24 126.7 . . ?
C24 C25 H25 125.9 . . ?
C24 C25 C26 108.2(3) . . ?
C26 C25 H25 125.9 . . ?
N7 C26 C25 107.6(3) . . ?
N7 C26 C27 120.9(3) . . ?
C25 C26 C27 131.3(3) . . ?
C26 C27 C28 107.0(3) . . ?
C26 C27 C29 110.8(3) . . ?
C29 C27 C28 109.1(3) . . ?
C30 C27 C26 112.7(3) . . ?
C30 C27 C28 107.3(3) . . ?
C30 C27 C29 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 120.1(3) . . ?
N6 C30 C31 107.8(3) . . ?
C31 C30 C27 131.8(3) . . ?
C30 C31 H31 125.9 . . ?
C32 C31 C30 108.3(3) . . ?
C32 C31 H31 125.9 . . ?
C31 C32 H32 127.0 . . ?
C31 C32 C33 105.9(3) . . ?
C33 C32 H32 127.0 . . ?
N6 C33 C32 108.6(3) . . ?
N6 C33 C34 112.6(3) . . ?
C32 C33 C34 138.8(3) . . ?
N5 C34 C33 117.3(3) . . ?
N5 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C36 C35 N5 117.3(3) . . ?
C36 C35 C42 119.7(3) . . ?
C42 C35 N5 122.9(3) . . ?
C35 C36 N1 121.2(3) . . ?
C35 C36 C37 118.3(3) . . ?
C37 C36 N1 120.5(3) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.9(3) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 119.0(3) . . ?
C40 C38 C37 119.2(3) . . ?
C40 C38 C39 121.8(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 122.1(3) . . ?
C42 C40 C38 119.1(3) . . ?
C42 C40 C41 118.8(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 119.1 . . ?
C40 C42 C35 121.7(3) . . ?
C40 C42 H42 119.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5p81GPa
_database_code_depnum_ccdc_archive 'CCDC 1972731'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C42 H40 Cu2 N8), 3.5(Ne)'
_chemical_formula_sum            'C42 H40 Cu2 N8 Ne3.50'
_chemical_formula_weight         854.53
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ne Ne 0.0113 0.0076 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.115(4)
_cell_length_b                   9.2099(11)
_cell_length_c                   26.461(3)
_cell_angle_alpha                90
_cell_angle_beta                 83.888(7)
_cell_angle_gamma                90
_cell_volume                     5843.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.030
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0922 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.8687. The λ/2 correction factor is Not present.'
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.418
_diffrn_reflns_Laue_measured_fraction_max 0.412
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11494
_diffrn_reflns_point_group_measured_fraction_full 0.418
_diffrn_reflns_point_group_measured_fraction_max 0.412
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.050
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      298(2)
_diffrn_ambient_pressure         5.81 #GPa
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.418
_diffrn_measured_fraction_theta_max 0.412
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1778
_reflns_number_total             2463
_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 V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ne1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_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
Cu1 Cu 0.75243(9) 0.35658(8) 0.67590(4) 0.0364(11) Uani 1 1 d D U . . .
Cu2 Cu 0.73550(9) 0.57931(8) 0.58095(4) 0.0349(12) Uani 1 1 d D U . . .
N1 N 0.6844(4) 0.5038(5) 0.6763(2) 0.0279(13) Uiso 1 1 d D U . . .
N2 N 0.7881(5) 0.5233(6) 0.6969(3) 0.0313(14) Uiso 1 1 d D U . . .
N3 N 0.8165(5) 0.2491(5) 0.6891(3) 0.0292(13) Uiso 1 1 d D U . . .
N4 N 0.7299(5) 0.1638(5) 0.6542(3) 0.0291(14) Uiso 1 1 d D U . . .
N5 N 0.6612(4) 0.6696(6) 0.5959(2) 0.0327(15) Uiso 1 1 d D U . . .
N6 N 0.7560(5) 0.7748(6) 0.5649(3) 0.0373(16) Uiso 1 1 d D U . . .
N7 N 0.8126(5) 0.5317(6) 0.5675(3) 0.0323(14) Uiso 1 1 d D U . . .
N8 N 0.7258(5) 0.3594(6) 0.5781(3) 0.0311(14) Uiso 1 1 d D U . . .
C1 C 0.7023(6) 0.6316(6) 0.6912(3) 0.0260(15) Uiso 1 1 d D U . . .
H1 H 0.6790 0.7122 0.6922 0.031 Uiso 1 1 calc R . . . .
C2 C 0.7551(6) 0.6439(6) 0.7050(3) 0.0274(15) Uiso 1 1 d D U . . .
C3 C 0.7872(8) 0.7484(7) 0.7264(3) 0.0301(16) Uiso 1 1 d . U . . .
H3 H 0.7766 0.8436 0.7342 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8371(8) 0.6863(7) 0.7338(3) 0.0312(16) Uiso 1 1 d . U . . .
H4 H 0.8659 0.7297 0.7492 0.037 Uiso 1 1 calc R . . . .
C5 C 0.8369(5) 0.5438(7) 0.7139(3) 0.0285(15) Uiso 1 1 d D U . . .
C6 C 0.8862(8) 0.4375(7) 0.7044(3) 0.0311(16) Uiso 1 1 d . U . . .
C7 C 0.9283(8) 0.4634(7) 0.7411(4) 0.0347(17) Uiso 1 1 d . U . . .
H7A H 0.9328 0.5660 0.7457 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.9633 0.4215 0.7281 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.9156 0.4195 0.7732 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.9106(8) 0.4533(8) 0.6502(4) 0.0354(17) Uiso 1 1 d . U . . .
H8A H 0.8810 0.4586 0.6287 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.9338 0.3710 0.6407 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.9325 0.5404 0.6466 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.8638(5) 0.2817(6) 0.7080(3) 0.0277(15) Uiso 1 1 d D U . . .
C10 C 0.8907(8) 0.1529(7) 0.7201(3) 0.0316(17) Uiso 1 1 d . U . . .
H10 H 0.9246 0.1452 0.7337 0.038 Uiso 1 1 calc R . . . .
C11 C 0.8567(8) 0.0397(7) 0.7078(3) 0.0314(16) Uiso 1 1 d . U . . .
H11 H 0.8634 -0.0588 0.7120 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8107(6) 0.1005(6) 0.6880(3) 0.0287(16) Uiso 1 1 d D U . . .
C13 C 0.7624(6) 0.0587(6) 0.6659(3) 0.0271(15) Uiso 1 1 d D U . . .
H13 H 0.7543 -0.0381 0.6601 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6819(6) 0.1592(7) 0.6297(3) 0.0281(16) Uiso 1 1 d D U . . .
C15 C 0.6401(8) 0.0673(7) 0.6422(3) 0.0298(16) Uiso 1 1 d . U . . .
H15 H 0.6443 -0.0070 0.6653 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5910(8) 0.0818(7) 0.6213(4) 0.0332(17) Uiso 1 1 d . U . . .
C17 C 0.5433(9) -0.0209(9) 0.6354(4) 0.043(2) Uiso 1 1 d . U . . .
H17A H 0.5573 -0.1095 0.6483 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.5247 -0.0416 0.6059 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.5174 0.0228 0.6611 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.5833(8) 0.1931(7) 0.5862(3) 0.0319(16) Uiso 1 1 d . U . . .
C19 C 0.5301(9) 0.2117(8) 0.5647(4) 0.043(2) Uiso 1 1 d . U . . .
H19A H 0.5220 0.1257 0.5464 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.5326 0.2933 0.5420 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.5009 0.2282 0.5917 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.6309(8) 0.2852(7) 0.5721(3) 0.0312(16) Uiso 1 1 d . U . . .
H20 H 0.6281 0.3585 0.5483 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6790(5) 0.2682(7) 0.5922(3) 0.0308(16) Uiso 1 1 d D U . . .
C22 C 0.7753(6) 0.3017(7) 0.5672(3) 0.0307(16) Uiso 1 1 d D U . . .
H22 H 0.7789 0.2012 0.5662 0.037 Uiso 1 1 calc R . . . .
C23 C 0.8210(7) 0.3858(6) 0.5574(3) 0.0264(16) Uiso 1 1 d D U . . .
C24 C 0.8746(8) 0.3726(7) 0.5324(4) 0.0287(16) Uiso 1 1 d . U . . .
H24 H 0.8928 0.2867 0.5223 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8953(8) 0.5110(7) 0.5254(3) 0.0342(17) Uiso 1 1 d . U . . .
H25 H 0.9302 0.5349 0.5090 0.041 Uiso 1 1 calc R . . . .
C26 C 0.8572(5) 0.6063(7) 0.5462(3) 0.0298(16) Uiso 1 1 d D U . . .
C27 C 0.8566(8) 0.7690(7) 0.5544(3) 0.0302(16) Uiso 1 1 d . U . . .
C28 C 0.8624(8) 0.7910(7) 0.6116(4) 0.0303(16) Uiso 1 1 d . U . . .
H28A H 0.8335 0.7379 0.6314 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.8591 0.8924 0.6198 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.8982 0.7563 0.6190 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.9027(8) 0.8390(7) 0.5215(4) 0.0351(18) Uiso 1 1 d . U . . .
H29A H 0.9376 0.7965 0.5280 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.9032 0.9411 0.5288 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.8971 0.8248 0.4865 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.8036(5) 0.8348(7) 0.5449(3) 0.0289(16) Uiso 1 1 d D U . . .
C31 C 0.7863(8) 0.9679(7) 0.5252(4) 0.0274(15) Uiso 1 1 d . U . . .
H31 H 0.8107 1.0365 0.5096 0.033 Uiso 1 1 calc R . . . .
C32 C 0.7330(8) 0.9835(7) 0.5312(4) 0.0262(15) Uiso 1 1 d . U . . .
H32 H 0.7129 1.0625 0.5209 0.031 Uiso 1 1 calc R . . . .
C33 C 0.7109(6) 0.8586(7) 0.5563(3) 0.0274(15) Uiso 1 1 d D U . . .
C34 C 0.6603(6) 0.8003(6) 0.5753(3) 0.0266(15) Uiso 1 1 d D U . . .
H34 H 0.6270 0.8505 0.5738 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6156(5) 0.5976(7) 0.6217(3) 0.0279(15) Uiso 1 1 d D U . . .
C36 C 0.6301(5) 0.5046(6) 0.6606(3) 0.0262(15) Uiso 1 1 d D U . . .
C37 C 0.5869(8) 0.4159(7) 0.6824(4) 0.0322(16) Uiso 1 1 d . U . . .
H37 H 0.5946 0.3513 0.7077 0.039 Uiso 1 1 calc R . . . .
C38 C 0.5337(8) 0.4191(7) 0.6684(4) 0.0324(17) Uiso 1 1 d . U . . .
C39 C 0.4920(9) 0.3175(8) 0.6903(4) 0.0393(19) Uiso 1 1 d . U . . .
H39A H 0.5101 0.2352 0.7036 0.059 Uiso 1 1 calc GR . . . .
H39B H 0.4695 0.2858 0.6646 0.059 Uiso 1 1 calc GR . . . .
H39C H 0.4687 0.3641 0.7172 0.059 Uiso 1 1 calc GR . . . .
C40 C 0.5210(7) 0.5184(7) 0.6302(3) 0.0299(16) Uiso 1 1 d . U . . .
C41 C 0.4661(9) 0.5367(8) 0.6163(4) 0.0404(19) Uiso 1 1 d . U . . .
H41A H 0.4561 0.4538 0.5972 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.4646 0.6225 0.5959 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.4404 0.5462 0.6464 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.5658(7) 0.6032(7) 0.6075(3) 0.0268(15) Uiso 1 1 d . U . . .
H42 H 0.5592 0.6660 0.5813 0.032 Uiso 1 1 calc R . . . .
Ne1 Ne 1.0000 1.0000 0.5000 0.100(3) Uiso 1 2 d . U P . .
Ne2 Ne 0.9940(5) 0.3248(4) 0.5456(2) 0.0600(12) Uiso 1 1 d . U . . .
Ne3 Ne 0.3663(4) 0.6247(4) 0.58982(19) 0.0540(11) Uiso 1 1 d . U . . .
Ne4 Ne 0.5173(5) -0.2825(4) 0.7034(2) 0.0547(11) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.127(8) . ?
Cu1 N2 1.873(6) . ?
Cu1 N3 1.898(9) . ?
Cu1 N4 1.960(5) . ?
Cu2 N5 1.976(10) . ?
Cu2 N6 1.902(7) . ?
Cu2 N7 1.907(11) . ?
Cu2 N8 2.041(5) . ?
N1 C1 1.328(8) . ?
N1 C36 1.415(12) . ?
N2 C2 1.369(11) . ?
N2 C5 1.319(12) . ?
N3 C9 1.328(11) . ?
N3 C12 1.376(8) . ?
N4 C13 1.304(10) . ?
N4 C14 1.386(11) . ?
N5 C34 1.322(8) . ?
N5 C35 1.400(13) . ?
N6 C30 1.333(14) . ?
N6 C33 1.374(12) . ?
N7 C23 1.381(8) . ?
N7 C26 1.348(13) . ?
N8 C21 1.425(13) . ?
N8 C22 1.310(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(18) . ?
C2 C3 1.393(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.415(9) . ?
C5 C6 1.540(19) . ?
C6 C7 1.496(15) . ?
C6 C8 1.498(18) . ?
C6 C9 1.533(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.405(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(17) . ?
C12 C13 1.409(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.33(2) . ?
C14 C21 1.419(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.37(2) . ?
C16 C17 1.51(2) . ?
C16 C18 1.409(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.47(2) . ?
C18 C20 1.44(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.334(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(18) . ?
C23 C24 1.39(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.345(18) . ?
C26 C27 1.514(9) . ?
C27 C28 1.548(9) . ?
C27 C29 1.48(2) . ?
C27 C30 1.459(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.413(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.29(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.404(14) . ?
C33 C34 1.379(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(8) . ?
C35 C42 1.296(18) . ?
C36 C37 1.40(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.37(2) . ?
C38 C39 1.45(2) . ?
C38 C40 1.421(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.42(2) . ?
C40 C42 1.41(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.6(3) . . ?
N2 Cu1 N3 88.0(3) . . ?
N2 Cu1 N4 168.4(4) . . ?
N3 Cu1 N1 166.8(2) . . ?
N3 Cu1 N4 80.7(3) . . ?
N4 Cu1 N1 110.0(4) . . ?
N5 Cu2 N8 108.6(4) . . ?
N6 Cu2 N5 81.6(4) . . ?
N6 Cu2 N7 87.2(4) . . ?
N6 Cu2 N8 163.5(4) . . ?
N7 Cu2 N5 168.3(3) . . ?
N7 Cu2 N8 83.0(3) . . ?
C1 N1 Cu1 107.0(7) . . ?
C1 N1 C36 115.0(7) . . ?
C36 N1 Cu1 137.7(4) . . ?
C2 N2 Cu1 115.8(7) . . ?
C5 N2 Cu1 132.3(5) . . ?
C5 N2 C2 110.8(6) . . ?
C9 N3 Cu1 134.4(5) . . ?
C9 N3 C12 109.1(7) . . ?
C12 N3 Cu1 115.3(8) . . ?
C13 N4 Cu1 114.2(6) . . ?
C13 N4 C14 129.9(6) . . ?
C14 N4 Cu1 115.8(5) . . ?
C34 N5 Cu2 110.9(9) . . ?
C34 N5 C35 125.8(10) . . ?
C35 N5 Cu2 123.2(5) . . ?
C30 N6 Cu2 132.3(7) . . ?
C30 N6 C33 111.4(6) . . ?
C33 N6 Cu2 112.2(7) . . ?
C23 N7 Cu2 112.4(9) . . ?
C26 N7 Cu2 132.8(5) . . ?
C26 N7 C23 108.7(10) . . ?
C21 N8 Cu2 131.8(7) . . ?
C22 N8 Cu2 107.7(7) . . ?
C22 N8 C21 119.8(6) . . ?
N1 C1 H1 120.2 . . ?
N1 C1 C2 119.7(8) . . ?
C2 C1 H1 120.2 . . ?
N2 C2 C3 106.6(10) . . ?
C1 C2 N2 115.6(6) . . ?
C1 C2 C3 137.8(9) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.8(8) . . ?
C4 C3 H3 126.1 . . ?
C3 C4 H4 126.3 . . ?
C3 C4 C5 107.3(10) . . ?
C5 C4 H4 126.3 . . ?
N2 C5 C4 107.3(10) . . ?
N2 C5 C6 123.8(6) . . ?
C4 C5 C6 128.1(11) . . ?
C7 C6 C5 110.9(8) . . ?
C7 C6 C8 112.5(15) . . ?
C7 C6 C9 111.6(6) . . ?
C8 C6 C5 108.1(7) . . ?
C8 C6 C9 104.5(6) . . ?
C9 C6 C5 108.9(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 120.0(7) . . ?
N3 C9 C10 109.3(7) . . ?
C10 C9 C6 129.5(11) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 C9 106.4(11) . . ?
C11 C10 H10 126.8 . . ?
C10 C11 H11 126.3 . . ?
C10 C11 C12 107.5(7) . . ?
C12 C11 H11 126.3 . . ?
N3 C12 C11 107.7(8) . . ?
N3 C12 C13 111.8(7) . . ?
C11 C12 C13 140.4(6) . . ?
N4 C13 C12 116.1(6) . . ?
N4 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
N4 C14 C21 114.3(9) . . ?
C15 C14 N4 123.6(7) . . ?
C15 C14 C21 122.0(9) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(7) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.7(8) . . ?
C15 C16 C18 121.3(13) . . ?
C18 C16 C17 118.1(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 121.5(14) . . ?
C16 C18 C20 116.1(13) . . ?
C20 C18 C19 122.4(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 119.0 . . ?
C21 C20 C18 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C14 C21 N8 120.2(9) . . ?
C20 C21 N8 121.6(7) . . ?
C20 C21 C14 118.2(11) . . ?
N8 C22 H22 119.5 . . ?
N8 C22 C23 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
N7 C23 C24 106.6(10) . . ?
C22 C23 N7 114.9(12) . . ?
C22 C23 C24 137.6(7) . . ?
C23 C24 H24 126.6 . . ?
C25 C24 C23 106.8(11) . . ?
C25 C24 H24 126.6 . . ?
C24 C25 H25 125.5 . . ?
C26 C25 C24 109.1(15) . . ?
C26 C25 H25 125.5 . . ?
N7 C26 C27 116.7(11) . . ?
C25 C26 N7 108.6(8) . . ?
C25 C26 C27 134.4(12) . . ?
C26 C27 C28 105.6(5) . . ?
C29 C27 C26 110.6(12) . . ?
C29 C27 C28 112.1(11) . . ?
C30 C27 C26 112.4(10) . . ?
C30 C27 C28 106.6(12) . . ?
C30 C27 C29 109.5(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 119.5(7) . . ?
N6 C30 C31 103.3(12) . . ?
C31 C30 C27 136.2(12) . . ?
C30 C31 H31 123.8 . . ?
C32 C31 C30 112.4(13) . . ?
C32 C31 H31 123.8 . . ?
C31 C32 H32 126.5 . . ?
C31 C32 C33 106.9(9) . . ?
C33 C32 H32 126.5 . . ?
N6 C33 C32 105.8(12) . . ?
N6 C33 C34 113.9(7) . . ?
C34 C33 C32 140.2(11) . . ?
N5 C34 C33 116.9(11) . . ?
N5 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
N5 C35 C36 113.6(9) . . ?
C42 C35 N5 122.9(7) . . ?
C42 C35 C36 123.0(10) . . ?
C35 C36 N1 121.7(9) . . ?
C37 C36 N1 123.3(6) . . ?
C37 C36 C35 115.0(9) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 C36 123.6(7) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C39 120.5(8) . . ?
C37 C38 C40 118.9(14) . . ?
C40 C38 C39 120.6(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 122.4(14) . . ?
C42 C40 C38 116.5(13) . . ?
C42 C40 C41 121.0(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C40 123.0(7) . . ?
C35 C42 H42 118.5 . . ?
C40 C42 H42 118.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_5p81GPa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.418 Why?  
RESPONSE: Detector shading from the body of the DAC
;
_vrf_PLAT201_5p81GPa             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: non-Cu atoms were modelled isotropically to improve the data to 
parameter ratio
;
_vrf_PLAT341_5p81GPa             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01812 Ang.  
RESPONSE: This is a HP dataset with low completeness
;
_vrf_PLAT411_5p81GPa             
;
PROBLEM: Short Inter H...H Contact  H4       ..H37      .       1.92 Ang.  
RESPONSE: This is a HP structure
;
_vrf_PLAT413_5p81GPa             
;
PROBLEM: Short Inter XH3 .. XHn     H29C     ..H42      .       1.98 Ang.  
RESPONSE: This is a HP structure
;
_vrf_PLAT911_5p81GPa             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       2319 Report
RESPONSE: Detector shading from the body of the DAC
;
####################################################################### 
# 
# 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_1p3GPa
_database_code_depnum_ccdc_archive 'CCDC 1972725'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu2 N8'
_chemical_formula_sum            'C42 H40 Cu2 N8'
_chemical_formula_weight         783.90
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.808(6)
_cell_length_b                   9.6971(12)
_cell_length_c                   27.648(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.073(4)
_cell_angle_gamma                90
_cell_volume                     6646.7(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    298(2)
_diffrn_ambient_pressure         1.30 #GPa
_cell_measurement_theta_max      16.938
_cell_measurement_theta_min      2.932
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.4296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1820 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.5773.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1705
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 0.402
_diffrn_reflns_Laue_measured_fraction_max 0.402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10411
_diffrn_reflns_point_group_measured_fraction_full 0.402
_diffrn_reflns_point_group_measured_fraction_max 0.402
_diffrn_reflns_theta_full        16.965
_diffrn_reflns_theta_max         16.965
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.402
_diffrn_measured_fraction_theta_max 0.402
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1617
_reflns_number_total             2283
_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 V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.75664(14) 0.37046(12) 0.68164(5) 0.038(2) Uani 1 1 d D U . . .
Cu2 Cu 0.73993(14) 0.59420(12) 0.58310(5) 0.030(2) Uani 1 1 d D U . . .
N1 N 0.6967(6) 0.5246(7) 0.6798(3) 0.026(2) Uiso 1 1 d D U . . .
N2 N 0.7978(6) 0.5161(8) 0.7095(3) 0.032(3) Uiso 1 1 d D U . . .
N3 N 0.8188(6) 0.2564(7) 0.6941(3) 0.028(2) Uiso 1 1 d D U . . .
N4 N 0.7281(6) 0.1952(7) 0.6544(3) 0.024(2) Uiso 1 1 d D U . . .
N5 N 0.6732(6) 0.6902(8) 0.5999(3) 0.024(2) Uiso 1 1 d D U . . .
N6 N 0.7616(6) 0.7781(8) 0.5689(3) 0.035(3) Uiso 1 1 d D U . . .
N7 N 0.8128(6) 0.5427(8) 0.5700(3) 0.028(2) Uiso 1 1 d D U . . .
N8 N 0.7287(6) 0.3867(7) 0.5812(3) 0.026(2) Uiso 1 1 d D U . . .
C1 C 0.7190(8) 0.6365(9) 0.6972(4) 0.026(3) Uiso 1 1 d D U . . .
H1 H 0.6987 0.7169 0.6984 0.031 Uiso 1 1 calc R . . . .
C2 C 0.7715(8) 0.6389(9) 0.7137(4) 0.025(3) Uiso 1 1 d D U . . .
C3 C 0.8063(13) 0.7352(12) 0.7325(4) 0.032(3) Uiso 1 1 d . U . . .
H3 H 0.7981 0.8270 0.7387 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8587(14) 0.6697(12) 0.7412(4) 0.038(3) Uiso 1 1 d . U . . .
H4 H 0.8905 0.7085 0.7538 0.045 Uiso 1 1 calc R . . . .
C5 C 0.8490(6) 0.5308(10) 0.7257(4) 0.027(3) Uiso 1 1 d D U . . .
C6 C 0.8938(14) 0.4193(12) 0.7231(4) 0.039(3) Uiso 1 1 d . U . . .
C7 C 0.9278(15) 0.4147(13) 0.7704(5) 0.044(3) Uiso 1 1 d . U . . .
H7A H 0.9450 0.5024 0.7758 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.9548 0.3443 0.7683 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.9050 0.3947 0.7968 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.9287(16) 0.4509(15) 0.6788(5) 0.051(4) Uiso 1 1 d . U . . .
H8A H 0.9059 0.4843 0.6525 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.9466 0.3682 0.6690 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.9551 0.5197 0.6875 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.8680(6) 0.2757(10) 0.7126(4) 0.024(2) Uiso 1 1 d D U . . .
C10 C 0.8955(13) 0.1467(11) 0.7179(4) 0.037(3) Uiso 1 1 d . U . . .
H10 H 0.9303 0.1307 0.7302 0.044 Uiso 1 1 calc R . . . .
C11 C 0.8579(12) 0.0504(11) 0.7004(4) 0.029(3) Uiso 1 1 d . U . . .
H11 H 0.8635 -0.0444 0.6994 0.035 Uiso 1 1 calc R . . . .
C12 C 0.8094(8) 0.1192(8) 0.6840(4) 0.025(3) Uiso 1 1 d D U . . .
C13 C 0.7612(8) 0.0910(9) 0.6613(3) 0.023(3) Uiso 1 1 d D U . . .
H13 H 0.7521 0.0022 0.6513 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6821(7) 0.1968(9) 0.6235(3) 0.023(3) Uiso 1 1 d D U . . .
C15 C 0.6366(13) 0.1188(10) 0.6285(4) 0.025(3) Uiso 1 1 d . U . . .
H15 H 0.6363 0.0519 0.6525 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5931(13) 0.1361(11) 0.5999(4) 0.030(3) Uiso 1 1 d . U . . .
C17 C 0.5427(17) 0.0454(15) 0.6034(5) 0.059(4) Uiso 1 1 d . U . . .
H17A H 0.5364 -0.0030 0.5734 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.5121 0.1024 0.6097 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.5481 -0.0199 0.6292 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.5874(13) 0.2520(11) 0.5665(4) 0.030(3) Uiso 1 1 d . U . . .
C19 C 0.5385(16) 0.2793(15) 0.5385(5) 0.057(4) Uiso 1 1 d . U . . .
H19A H 0.5293 0.2001 0.5191 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.5438 0.3574 0.5179 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.5099 0.2986 0.5599 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.6340(12) 0.3296(10) 0.5621(4) 0.025(3) Uiso 1 1 d . U . . .
H20 H 0.6331 0.4029 0.5404 0.030 Uiso 1 1 calc R . . . .
C21 C 0.6812(7) 0.3047(10) 0.5879(4) 0.026(3) Uiso 1 1 d D U . . .
C22 C 0.7747(7) 0.3256(9) 0.5725(3) 0.023(3) Uiso 1 1 d D U . . .
H22 H 0.7765 0.2298 0.5716 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8199(8) 0.4027(9) 0.5647(4) 0.029(3) Uiso 1 1 d D U . . .
C24 C 0.8658(16) 0.3813(13) 0.5459(5) 0.045(4) Uiso 1 1 d . U . . .
H24 H 0.8783 0.2941 0.5380 0.054 Uiso 1 1 calc R . . . .
C25 C 0.8979(13) 0.5147(11) 0.5380(4) 0.038(3) Uiso 1 1 d . U . . .
H25 H 0.9324 0.5303 0.5273 0.046 Uiso 1 1 calc R . . . .
C26 C 0.8555(6) 0.6085(9) 0.5530(4) 0.024(3) Uiso 1 1 d D U . . .
C27 C 0.8598(12) 0.7654(10) 0.5575(4) 0.027(3) Uiso 1 1 d . U . . .
C28 C 0.8819(16) 0.7974(13) 0.6090(4) 0.046(4) Uiso 1 1 d . U . . .
H28A H 0.8562 0.7681 0.6320 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.8878 0.8949 0.6122 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.9153 0.7493 0.6148 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.8987(16) 0.8251(13) 0.5198(5) 0.046(4) Uiso 1 1 d . U . . .
H29A H 0.9314 0.7719 0.5203 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.9070 0.9193 0.5277 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.8817 0.8209 0.4881 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.8047(7) 0.8339(10) 0.5500(4) 0.029(3) Uiso 1 1 d D U . . .
C31 C 0.7843(14) 0.9698(12) 0.5317(4) 0.030(3) Uiso 1 1 d . U . . .
H31 H 0.8058 1.0336 0.5163 0.036 Uiso 1 1 calc R . . . .
C32 C 0.7347(15) 0.9896(12) 0.5394(4) 0.030(3) Uiso 1 1 d . U . . .
H32 H 0.7144 1.0678 0.5320 0.036 Uiso 1 1 calc R . . . .
C33 C 0.7171(7) 0.8660(10) 0.5617(4) 0.027(3) Uiso 1 1 d D U . . .
C34 C 0.6683(8) 0.8153(9) 0.5812(4) 0.029(3) Uiso 1 1 d D U . . .
H34 H 0.6363 0.8654 0.5808 0.035 Uiso 1 1 calc R . . . .
C35 C 0.6286(7) 0.6260(10) 0.6232(4) 0.028(3) Uiso 1 1 d D U . . .
C36 C 0.6433(6) 0.5345(9) 0.6602(4) 0.022(2) Uiso 1 1 d D U . . .
C37 C 0.5997(14) 0.4551(11) 0.6783(4) 0.028(3) Uiso 1 1 d . U . . .
H37 H 0.6077 0.3898 0.7021 0.033 Uiso 1 1 calc R . . . .
C38 C 0.5462(13) 0.4694(11) 0.6627(4) 0.029(3) Uiso 1 1 d . U . . .
C39 C 0.5046(15) 0.3737(14) 0.6817(5) 0.048(4) Uiso 1 1 d . U . . .
H39A H 0.4926 0.3115 0.6565 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.4744 0.4263 0.6924 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.5200 0.3221 0.7084 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.5344(13) 0.5701(11) 0.6285(4) 0.030(3) Uiso 1 1 d . U . . .
C41 C 0.4779(16) 0.5940(12) 0.6095(5) 0.043(3) Uiso 1 1 d . U . . .
H41A H 0.4654 0.5143 0.5919 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.4771 0.6728 0.5885 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.4549 0.6104 0.6361 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.5775(12) 0.6444(10) 0.6087(4) 0.022(2) Uiso 1 1 d . U . . .
H42 H 0.5697 0.7088 0.5845 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.108(11) . ?
Cu1 N2 1.891(11) . ?
Cu1 N3 1.918(12) . ?
Cu1 N4 1.980(8) . ?
Cu2 N5 1.969(12) . ?
Cu2 N6 1.907(9) . ?
Cu2 N7 1.923(14) . ?
Cu2 N8 2.031(7) . ?
N1 C1 1.303(12) . ?
N1 C36 1.417(15) . ?
N2 C2 1.366(13) . ?
N2 C5 1.339(15) . ?
N3 C9 1.321(15) . ?
N3 C12 1.377(11) . ?
N4 C13 1.312(14) . ?
N4 C14 1.400(14) . ?
N5 C34 1.323(10) . ?
N5 C35 1.441(14) . ?
N6 C30 1.324(14) . ?
N6 C33 1.403(15) . ?
N7 C23 1.378(11) . ?
N7 C26 1.336(14) . ?
N8 C21 1.440(14) . ?
N8 C22 1.315(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(3) . ?
C2 C3 1.36(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.46(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.432(17) . ?
C5 C6 1.55(3) . ?
C6 C7 1.53(3) . ?
C6 C8 1.56(3) . ?
C6 C9 1.56(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.43(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.39(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.44(3) . ?
C12 C13 1.36(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(3) . ?
C14 C21 1.436(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.32(4) . ?
C16 C17 1.54(4) . ?
C16 C18 1.459(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.44(4) . ?
C18 C20 1.39(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.37(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C23 C24 1.28(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.54(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.46(3) . ?
C26 C27 1.530(13) . ?
C27 C28 1.54(2) . ?
C27 C29 1.56(3) . ?
C27 C30 1.53(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.49(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.27(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.424(19) . ?
C33 C34 1.43(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(16) . ?
C35 C42 1.33(3) . ?
C36 C37 1.43(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.39(4) . ?
C38 C39 1.50(4) . ?
C38 C40 1.383(19) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.50(5) . ?
C40 C42 1.42(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.4(4) . . ?
N2 Cu1 N3 86.5(5) . . ?
N2 Cu1 N4 167.7(6) . . ?
N3 Cu1 N1 167.2(4) . . ?
N3 Cu1 N4 81.2(4) . . ?
N4 Cu1 N1 110.9(5) . . ?
N5 Cu2 N8 111.0(5) . . ?
N6 Cu2 N5 81.5(4) . . ?
N6 Cu2 N7 86.0(5) . . ?
N6 Cu2 N8 163.8(4) . . ?
N7 Cu2 N5 166.2(4) . . ?
N7 Cu2 N8 82.3(4) . . ?
C1 N1 Cu1 106.9(10) . . ?
C1 N1 C36 117.7(10) . . ?
C36 N1 Cu1 134.9(6) . . ?
C2 N2 Cu1 115.6(10) . . ?
C5 N2 Cu1 135.1(8) . . ?
C5 N2 C2 109.3(9) . . ?
C9 N3 Cu1 135.6(7) . . ?
C9 N3 C12 111.2(11) . . ?
C12 N3 Cu1 113.1(11) . . ?
C13 N4 Cu1 113.0(9) . . ?
C13 N4 C14 126.2(8) . . ?
C14 N4 Cu1 119.7(6) . . ?
C34 N5 Cu2 114.1(10) . . ?
C34 N5 C35 120.7(13) . . ?
C35 N5 Cu2 124.5(7) . . ?
C30 N6 Cu2 134.6(9) . . ?
C30 N6 C33 109.7(8) . . ?
C33 N6 Cu2 111.8(9) . . ?
C23 N7 Cu2 113.6(11) . . ?
C26 N7 Cu2 134.8(7) . . ?
C26 N7 C23 109.1(12) . . ?
C21 N8 Cu2 130.9(8) . . ?
C22 N8 Cu2 109.5(8) . . ?
C22 N8 C21 119.6(8) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(12) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 N2 114.3(11) . . ?
C3 C2 N2 109.3(17) . . ?
C3 C2 C1 136.4(14) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.3(13) . . ?
C4 C3 H3 125.9 . . ?
C3 C4 H4 128.6 . . ?
C5 C4 C3 103(2) . . ?
C5 C4 H4 128.6 . . ?
N2 C5 C4 110.3(16) . . ?
N2 C5 C6 125.6(11) . . ?
C4 C5 C6 123.8(19) . . ?
C5 C6 C8 108.5(12) . . ?
C5 C6 C9 110(2) . . ?
C7 C6 C5 110.7(12) . . ?
C7 C6 C8 112(3) . . ?
C7 C6 C9 110.1(10) . . ?
C9 C6 C8 105.4(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 124.6(14) . . ?
N3 C9 C10 110.3(13) . . ?
C10 C9 C6 125.0(18) . . ?
C9 C10 H10 128.1 . . ?
C11 C10 C9 104(2) . . ?
C11 C10 H10 128.1 . . ?
C10 C11 H11 125.0 . . ?
C10 C11 C12 110.0(12) . . ?
C12 C11 H11 125.0 . . ?
N3 C12 C11 104.6(14) . . ?
C13 C12 N3 115.3(12) . . ?
C13 C12 C11 140.1(10) . . ?
N4 C13 C12 116.7(9) . . ?
N4 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
N4 C14 C21 114.7(12) . . ?
C15 C14 N4 126.0(10) . . ?
C15 C14 C21 118.6(14) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(11) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 122.6(14) . . ?
C15 C16 C18 122(2) . . ?
C18 C16 C17 115(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 123(2) . . ?
C20 C18 C16 114(2) . . ?
C20 C18 C19 122.8(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 118.1 . . ?
C21 C20 C18 123.8(11) . . ?
C21 C20 H20 118.1 . . ?
C14 C21 N8 119.9(13) . . ?
C20 C21 N8 121.6(11) . . ?
C20 C21 C14 118.5(14) . . ?
N8 C22 H22 119.9 . . ?
N8 C22 C23 120.1(9) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 N7 114.3(15) . . ?
C24 C23 N7 108.7(14) . . ?
C24 C23 C22 135.8(12) . . ?
C23 C24 H24 123.5 . . ?
C23 C24 C25 113.1(15) . . ?
C25 C24 H24 123.5 . . ?
C24 C25 H25 132.1 . . ?
C26 C25 C24 96(2) . . ?
C26 C25 H25 132.1 . . ?
N7 C26 C25 113.0(11) . . ?
N7 C26 C27 120.0(14) . . ?
C25 C26 C27 126.4(16) . . ?
C26 C27 C28 107.3(10) . . ?
C26 C27 C29 111.0(12) . . ?
C28 C27 C29 110(2) . . ?
C30 C27 C26 111.2(18) . . ?
C30 C27 C28 109.0(17) . . ?
C30 C27 C29 108.6(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 120.0(10) . . ?
N6 C30 C31 103.1(16) . . ?
C31 C30 C27 136.1(18) . . ?
C30 C31 H31 123.4 . . ?
C32 C31 C30 113.3(18) . . ?
C32 C31 H31 123.4 . . ?
C31 C32 H32 127.5 . . ?
C31 C32 C33 105.0(17) . . ?
C33 C32 H32 127.5 . . ?
N6 C33 C32 108.7(18) . . ?
N6 C33 C34 114.2(9) . . ?
C32 C33 C34 136.8(18) . . ?
N5 C34 C33 113.3(15) . . ?
N5 C34 H34 123.4 . . ?
C33 C34 H34 123.4 . . ?
C36 C35 N5 114.8(13) . . ?
C42 C35 N5 123.2(12) . . ?
C42 C35 C36 121.9(13) . . ?
N1 C36 C37 122.4(11) . . ?
C35 C36 N1 122.7(12) . . ?
C35 C36 C37 114.8(15) . . ?
C36 C37 H37 117.9 . . ?
C38 C37 C36 124.2(12) . . ?
C38 C37 H37 117.9 . . ?
C37 C38 C39 119.5(15) . . ?
C40 C38 C37 117(2) . . ?
C40 C38 C39 123(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 121(3) . . ?
C38 C40 C42 119(3) . . ?
C42 C40 C41 119.9(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C40 122.9(12) . . ?
C35 C42 H42 118.6 . . ?
C40 C42 H42 118.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_1p3GPa              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.402 Why?  
RESPONSE: Detector shading from the body of the DAC
;
_vrf_PLAT201_1p3GPa              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: non-Cu atoms were modelled isotropically to improve the data to 
parameter ratio
;
_vrf_PLAT341_1p3GPa              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02947 Ang.  
RESPONSE: this is a high pressure data set with incomplete data.
;
_vrf_PLAT911_1p3GPa              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588        900 Report
RESPONSE: Shading from the body of DAC.
;
_vrf_RINTA01_1p3GPa              
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: This dataset represenents the best of two collected with differing exposure times.

;
_vrf_THETM01_1p3GPa              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.590
RESPONSE: Resolution was cut
;
_vrf_PLAT084_1p3GPa              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.28 Report
RESPONSE: This is the best of two data sets collected and the sample is in 
a HP DAC.
;
####################################################################### 
# 
# 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_5p15gpa
_database_code_depnum_ccdc_archive 'CCDC 1972730'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu2 N8, 3.5(Ne)'
_chemical_formula_sum            'C42 H40 Cu2 N8 Ne3.50'
_chemical_formula_weight         854.53
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ne Ne 0.0113 0.0076 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.215(6)
_cell_length_b                   9.2391(16)
_cell_length_c                   26.599(5)
_cell_angle_alpha                90
_cell_angle_beta                 84.042(8)
_cell_angle_gamma                90
_cell_volume                     5919(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.069
_cell_measurement_theta_min      2.348
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.2272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1271 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.3053. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.369
_diffrn_reflns_Laue_measured_fraction_max 0.364
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10068
_diffrn_reflns_point_group_measured_fraction_full 0.369
_diffrn_reflns_point_group_measured_fraction_max 0.364
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.054
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.369
_diffrn_measured_fraction_theta_max 0.364
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_wavelength     0.49594
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1477
_reflns_number_total             2208
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      0.947
_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)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.75263(7) 0.35854(6) 0.67577(4) 0.0261(9) Uani 1 1 d D . . . .
Cu2 Cu 0.73575(7) 0.57981(6) 0.58096(4) 0.0264(10) Uani 1 1 d D . . . .
N1 N 0.6856(4) 0.5067(4) 0.6765(2) 0.0186(12) Uiso 1 1 d D . . . .
N2 N 0.7889(4) 0.5238(4) 0.6966(2) 0.0210(12) Uiso 1 1 d D . . . .
N3 N 0.8163(4) 0.2515(4) 0.6896(2) 0.0193(12) Uiso 1 1 d D . . . .
N4 N 0.7297(4) 0.1668(4) 0.6550(2) 0.0186(12) Uiso 1 1 d D . . . .
N5 N 0.6619(4) 0.6707(4) 0.5965(2) 0.0230(13) Uiso 1 1 d D . . . .
N6 N 0.7563(4) 0.7742(4) 0.5654(2) 0.0216(13) Uiso 1 1 d D . . . .
N7 N 0.8128(4) 0.5330(4) 0.5678(2) 0.0216(13) Uiso 1 1 d D . . . .
N8 N 0.7259(4) 0.3613(4) 0.5780(2) 0.0193(12) Uiso 1 1 d D . . . .
C1 C 0.7025(5) 0.6324(5) 0.6909(3) 0.0177(14) Uiso 1 1 d D . . . .
H1 H 0.678939 0.712214 0.692405 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7563(5) 0.6450(5) 0.7040(3) 0.0182(14) Uiso 1 1 d D . . . .
C3 C 0.7877(6) 0.7490(5) 0.7270(3) 0.0163(13) Uiso 1 1 d . . . . .
H3 H 0.776349 0.842035 0.736616 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8380(5) 0.6877(5) 0.7326(3) 0.0175(13) Uiso 1 1 d . . . . .
H4 H 0.867482 0.732308 0.746206 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8374(5) 0.5453(5) 0.7142(3) 0.0191(14) Uiso 1 1 d D . . . .
C6 C 0.8847(6) 0.4381(5) 0.7056(3) 0.0180(14) Uiso 1 1 d . . . . .
C7 C 0.9264(7) 0.4642(5) 0.7408(4) 0.0262(16) Uiso 1 1 d . . . . .
H7A H 0.932656 0.566422 0.743493 0.039 Uiso 1 1 calc R U . . .
H7B H 0.960573 0.417347 0.728470 0.039 Uiso 1 1 calc R U . . .
H7C H 0.913402 0.425995 0.773428 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9106(6) 0.4555(6) 0.6504(3) 0.0255(16) Uiso 1 1 d . . . . .
H8A H 0.881996 0.447584 0.628055 0.038 Uiso 1 1 calc R U . . .
H8B H 0.937777 0.381118 0.642523 0.038 Uiso 1 1 calc R U . . .
H8C H 0.927997 0.548683 0.646192 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8627(4) 0.2833(4) 0.7089(3) 0.0170(14) Uiso 1 1 d D . . . .
C10 C 0.8897(6) 0.1546(5) 0.7209(3) 0.0242(15) Uiso 1 1 d . . . . .
H10 H 0.923132 0.146408 0.734960 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8559(6) 0.0423(5) 0.7074(3) 0.0180(14) Uiso 1 1 d . . . . .
H11 H 0.862719 -0.056090 0.710808 0.022 Uiso 1 1 calc R U . . .
C12 C 0.8100(5) 0.1028(4) 0.6878(3) 0.0166(14) Uiso 1 1 d D . . . .
C13 C 0.7633(5) 0.0625(5) 0.6656(3) 0.0177(14) Uiso 1 1 d D . . . .
H13 H 0.756062 -0.033851 0.658611 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6830(5) 0.1616(5) 0.6292(3) 0.0157(14) Uiso 1 1 d D . . . .
C15 C 0.6402(6) 0.0719(5) 0.6415(3) 0.0180(14) Uiso 1 1 d . . . . .
H15 H 0.644237 -0.001049 0.664986 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5905(6) 0.0836(5) 0.6209(3) 0.0222(15) Uiso 1 1 d . . . . .
C17 C 0.5448(7) -0.0178(6) 0.6356(4) 0.0349(18) Uiso 1 1 d . . . . .
H17A H 0.559705 -0.109110 0.644824 0.052 Uiso 1 1 calc R U . . .
H17B H 0.523107 -0.031315 0.607719 0.052 Uiso 1 1 calc R U . . .
H17C H 0.521612 0.021059 0.663904 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5856(6) 0.1954(5) 0.5853(3) 0.0241(15) Uiso 1 1 d . . . . .
C19 C 0.5324(6) 0.2136(6) 0.5636(4) 0.0336(17) Uiso 1 1 d . . . . .
H19A H 0.525711 0.130673 0.543336 0.050 Uiso 1 1 calc R U . . .
H19B H 0.533976 0.298975 0.542894 0.050 Uiso 1 1 calc R U . . .
H19C H 0.502842 0.223088 0.590380 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6308(6) 0.2853(5) 0.5723(3) 0.0216(15) Uiso 1 1 d . . . . .
H20 H 0.627297 0.359045 0.549078 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6795(5) 0.2698(5) 0.5921(3) 0.0175(14) Uiso 1 1 d D . . . .
C22 C 0.7748(5) 0.3022(5) 0.5671(3) 0.0168(14) Uiso 1 1 d D . . . .
H22 H 0.777988 0.201889 0.565891 0.020 Uiso 1 1 calc R U . . .
C23 C 0.8211(6) 0.3859(5) 0.5574(3) 0.0155(16) Uiso 1 1 d D . . . .
C24 C 0.8744(7) 0.3735(5) 0.5325(3) 0.0200(16) Uiso 1 1 d . . . . .
H24 H 0.892224 0.287640 0.522375 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8963(6) 0.5126(5) 0.5256(3) 0.0259(16) Uiso 1 1 d . . . . .
H25 H 0.930779 0.536994 0.509114 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8572(5) 0.6062(5) 0.5477(3) 0.0181(15) Uiso 1 1 d D . . . .
C27 C 0.8565(6) 0.7695(5) 0.5549(3) 0.0163(13) Uiso 1 1 d . . . . .
C28 C 0.8627(7) 0.7916(5) 0.6108(3) 0.0202(14) Uiso 1 1 d . . . . .
H28A H 0.834035 0.739359 0.630764 0.030 Uiso 1 1 calc R U . . .
H28B H 0.859678 0.892850 0.618748 0.030 Uiso 1 1 calc R U . . .
H28C H 0.898367 0.756662 0.618029 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9027(7) 0.8370(5) 0.5216(3) 0.0235(15) Uiso 1 1 d . . . . .
H29A H 0.937303 0.793646 0.528178 0.035 Uiso 1 1 calc R U . . .
H29B H 0.903857 0.938965 0.528395 0.035 Uiso 1 1 calc R U . . .
H29C H 0.896845 0.821858 0.486883 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8027(5) 0.8350(5) 0.5450(3) 0.0159(14) Uiso 1 1 d D . . . .
C31 C 0.7880(6) 0.9690(5) 0.5245(3) 0.0157(14) Uiso 1 1 d . . . . .
H31 H 0.812367 1.035747 0.508149 0.019 Uiso 1 1 calc R U . . .
C32 C 0.7310(6) 0.9833(5) 0.5332(3) 0.0141(14) Uiso 1 1 d . . . . .
H32 H 0.710250 1.062396 0.524471 0.017 Uiso 1 1 calc R U . . .
C33 C 0.7102(5) 0.8583(5) 0.5574(3) 0.0189(14) Uiso 1 1 d D . . . .
C34 C 0.6611(5) 0.8002(5) 0.5755(3) 0.0152(13) Uiso 1 1 d D . . . .
H34 H 0.627894 0.849337 0.573313 0.018 Uiso 1 1 calc R U . . .
C35 C 0.6173(4) 0.5982(5) 0.6216(3) 0.0167(14) Uiso 1 1 d D . . . .
C36 C 0.6307(4) 0.5053(5) 0.6611(3) 0.0171(14) Uiso 1 1 d D . . . .
C37 C 0.5889(6) 0.4167(5) 0.6814(3) 0.0208(14) Uiso 1 1 d . . . . .
H37 H 0.597111 0.350120 0.705743 0.025 Uiso 1 1 calc R U . . .
C38 C 0.5344(6) 0.4198(5) 0.6679(3) 0.0209(14) Uiso 1 1 d . . . . .
C39 C 0.4922(6) 0.3207(5) 0.6904(3) 0.0300(17) Uiso 1 1 d . . . . .
H39A H 0.509718 0.240509 0.705320 0.045 Uiso 1 1 calc R U . . .
H39B H 0.470435 0.285711 0.664738 0.045 Uiso 1 1 calc R U . . .
H39C H 0.468492 0.370368 0.715969 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5239(6) 0.5183(5) 0.6302(3) 0.0193(14) Uiso 1 1 d . . . . .
C41 C 0.4665(7) 0.5355(6) 0.6158(4) 0.0337(17) Uiso 1 1 d . . . . .
H41A H 0.457282 0.453811 0.596029 0.050 Uiso 1 1 calc R U . . .
H41B H 0.464301 0.622473 0.596402 0.050 Uiso 1 1 calc R U . . .
H41C H 0.440880 0.541341 0.645836 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5645(6) 0.6033(5) 0.6084(3) 0.0179(15) Uiso 1 1 d . . . . .
H42 H 0.556342 0.667944 0.583421 0.021 Uiso 1 1 calc R U . . .
Ne1 Ne 1.000000 1.000000 0.500000 0.076(9) Uani 1 2 d S . P . .
Ne2 Ne 0.9923(3) 0.3247(3) 0.54596(18) 0.048(5) Uani 1 1 d . . . . .
Ne3 Ne 0.3659(3) 0.6267(3) 0.58994(16) 0.048(4) Uani 1 1 d . . . . .
Ne4 Ne 0.5174(3) -0.2815(3) 0.70358(16) 0.044(4) Uani 1 1 d . . . . .


_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
Cu1 N1 2.122(7) . ?
Cu1 N2 1.873(5) . ?
Cu1 N3 1.899(7) . ?
Cu1 N4 1.954(4) . ?
Cu2 N5 1.979(9) . ?
Cu2 N6 1.898(5) . ?
Cu2 N7 1.912(10) . ?
Cu2 N8 2.036(4) . ?
N1 C1 1.302(7) . ?
N1 C36 1.431(11) . ?
N2 C2 1.372(9) . ?
N2 C5 1.324(10) . ?
N3 C9 1.316(10) . ?
N3 C12 1.384(5) . ?
N4 C13 1.312(9) . ?
N4 C14 1.381(10) . ?
N5 C34 1.322(6) . ?
N5 C35 1.383(12) . ?
N6 C30 1.321(13) . ?
N6 C33 1.395(12) . ?
N7 C23 1.397(7) . ?
N7 C26 1.334(13) . ?
N8 C21 1.426(12) . ?
N8 C22 1.308(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(15) . ?
C2 C3 1.405(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(7) . ?
C5 C6 1.515(14) . ?
C6 C7 1.467(12) . ?
C6 C8 1.544(15) . ?
C6 C9 1.526(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.410(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(13) . ?
C12 C13 1.380(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.341(15) . ?
C14 C21 1.413(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(15) . ?
C16 C17 1.473(18) . ?
C16 C18 1.414(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.477(16) . ?
C18 C20 1.388(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.347(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(16) . ?
C23 C24 1.392(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(15) . ?
C26 C27 1.521(6) . ?
C27 C28 1.523(9) . ?
C27 C29 1.491(19) . ?
C27 C30 1.484(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.412(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(12) . ?
C33 C34 1.348(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.420(8) . ?
C35 C42 1.361(15) . ?
C36 C37 1.369(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.403(17) . ?
C38 C39 1.455(17) . ?
C38 C40 1.397(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.487(17) . ?
C40 C42 1.343(17) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.5(3) . . ?
N2 Cu1 N3 87.3(3) . . ?
N2 Cu1 N4 168.1(4) . . ?
N3 Cu1 N1 165.8(2) . . ?
N3 Cu1 N4 81.0(3) . . ?
N4 Cu1 N1 110.4(3) . . ?
N5 Cu2 N8 108.8(3) . . ?
N6 Cu2 N5 81.7(3) . . ?
N6 Cu2 N7 86.8(3) . . ?
N6 Cu2 N8 163.6(3) . . ?
N7 Cu2 N5 167.8(2) . . ?
N7 Cu2 N8 83.4(3) . . ?
C1 N1 Cu1 108.4(7) . . ?
C1 N1 C36 115.0(6) . . ?
C36 N1 Cu1 136.3(3) . . ?
C2 N2 Cu1 115.3(6) . . ?
C5 N2 Cu1 133.4(4) . . ?
C5 N2 C2 110.2(5) . . ?
C9 N3 Cu1 134.6(4) . . ?
C9 N3 C12 109.6(6) . . ?
C12 N3 Cu1 114.6(6) . . ?
C13 N4 Cu1 113.8(5) . . ?
C13 N4 C14 129.8(5) . . ?
C14 N4 Cu1 116.3(3) . . ?
C34 N5 Cu2 110.4(8) . . ?
C34 N5 C35 126.6(9) . . ?
C35 N5 Cu2 122.6(4) . . ?
C30 N6 Cu2 133.3(6) . . ?
C30 N6 C33 111.1(5) . . ?
C33 N6 Cu2 111.4(6) . . ?
C23 N7 Cu2 112.0(7) . . ?
C26 N7 Cu2 133.5(5) . . ?
C26 N7 C23 108.7(9) . . ?
C21 N8 Cu2 132.1(6) . . ?
C22 N8 Cu2 108.4(6) . . ?
C22 N8 C21 118.8(5) . . ?
N1 C1 H1 120.7 . . ?
N1 C1 C2 118.7(7) . . ?
C2 C1 H1 120.7 . . ?
N2 C2 C1 115.9(5) . . ?
N2 C2 C3 106.9(8) . . ?
C1 C2 C3 137.0(8) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.0(6) . . ?
C4 C3 H3 126.5 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(8) . . ?
C5 C4 H4 126.0 . . ?
N2 C5 C4 107.8(7) . . ?
N2 C5 C6 122.3(5) . . ?
C4 C5 C6 129.0(9) . . ?
C5 C6 C8 107.5(6) . . ?
C5 C6 C9 110.4(9) . . ?
C7 C6 C5 110.9(7) . . ?
C7 C6 C8 110.6(12) . . ?
C7 C6 C9 112.2(5) . . ?
C9 C6 C8 104.9(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 119.6(5) . . ?
N3 C9 C10 109.6(6) . . ?
C10 C9 C6 129.5(9) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 C9 105.7(9) . . ?
C11 C10 H10 127.1 . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 108.1(6) . . ?
C12 C11 H11 126.0 . . ?
N3 C12 C11 107.0(7) . . ?
C13 C12 N3 112.3(6) . . ?
C13 C12 C11 140.6(5) . . ?
N4 C13 C12 116.7(5) . . ?
N4 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
N4 C14 C21 115.8(7) . . ?
C15 C14 N4 123.4(6) . . ?
C15 C14 C21 120.4(8) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 C18 117.5(10) . . ?
C18 C16 C17 122.0(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 118.8(11) . . ?
C20 C18 C16 119.0(10) . . ?
C20 C18 C19 122.1(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 118.7 . . ?
C21 C20 C18 122.5(6) . . ?
C21 C20 H20 118.7 . . ?
C14 C21 N8 119.9(8) . . ?
C20 C21 N8 122.2(6) . . ?
C20 C21 C14 117.8(9) . . ?
N8 C22 H22 119.6 . . ?
N8 C22 C23 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 N7 114.5(11) . . ?
C22 C23 C24 138.2(6) . . ?
C24 C23 N7 106.3(9) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 C23 107.9(8) . . ?
C25 C24 H24 126.0 . . ?
C24 C25 H25 126.6 . . ?
C26 C25 C24 106.8(12) . . ?
C26 C25 H25 126.6 . . ?
N7 C26 C25 110.1(6) . . ?
N7 C26 C27 117.0(9) . . ?
C25 C26 C27 132.8(10) . . ?
C26 C27 C28 104.9(4) . . ?
C29 C27 C26 110.0(9) . . ?
C29 C27 C28 112.3(9) . . ?
C30 C27 C26 112.4(8) . . ?
C30 C27 C28 107.3(10) . . ?
C30 C27 C29 110.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 118.5(6) . . ?
N6 C30 C31 107.1(10) . . ?
C31 C30 C27 133.4(10) . . ?
C30 C31 H31 126.1 . . ?
C32 C31 C30 107.9(10) . . ?
C32 C31 H31 126.1 . . ?
C31 C32 H32 126.1 . . ?
C31 C32 C33 107.8(8) . . ?
C33 C32 H32 126.1 . . ?
C32 C33 N6 106.1(10) . . ?
C34 C33 N6 114.5(6) . . ?
C34 C33 C32 139.4(10) . . ?
N5 C34 C33 117.4(10) . . ?
N5 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
N5 C35 C36 115.0(8) . . ?
C42 C35 N5 124.5(6) . . ?
C42 C35 C36 120.4(9) . . ?
C35 C36 N1 119.8(8) . . ?
C37 C36 N1 124.3(6) . . ?
C37 C36 C35 115.8(8) . . ?
C36 C37 H37 117.8 . . ?
C36 C37 C38 124.3(6) . . ?
C38 C37 H37 117.8 . . ?
C37 C38 C39 121.4(6) . . ?
C37 C38 C40 116.3(11) . . ?
C40 C38 C39 122.2(10) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 119.9(11) . . ?
C42 C40 C38 120.7(11) . . ?
C42 C40 C41 119.3(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 118.8 . . ?
C40 C42 C35 122.3(6) . . ?
C40 C42 H42 118.8 . . ?

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 C2 -2.2(10) . . . . ?
Cu1 N1 C36 C35 -115.4(6) . . . . ?
Cu1 N1 C36 C37 63.4(12) . . . . ?
Cu1 N2 C2 C1 -5.3(9) . . . . ?
Cu1 N2 C2 C3 170.7(6) . . . . ?
Cu1 N2 C5 C4 -168.9(7) . . . . ?
Cu1 N2 C5 C6 20.7(13) . . . . ?
Cu1 N3 C9 C6 -25.3(14) . . . . ?
Cu1 N3 C9 C10 166.6(7) . . . . ?
Cu1 N3 C12 C11 -169.5(7) . . . . ?
Cu1 N3 C12 C13 13.3(10) . . . . ?
Cu1 N4 C13 C12 -2.3(11) . . . . ?
Cu1 N4 C14 C15 -130.1(7) . . . . ?
Cu1 N4 C14 C21 42.5(10) . . . . ?
Cu2 N5 C34 C33 -13.0(7) . . . . ?
Cu2 N5 C35 C36 38.0(7) . . . . ?
Cu2 N5 C35 C42 -137.0(6) . . . . ?
Cu2 N6 C30 C27 -33.1(9) . . . . ?
Cu2 N6 C30 C31 157.1(5) . . . . ?
Cu2 N6 C33 C32 -164.1(5) . . . . ?
Cu2 N6 C33 C34 17.6(7) . . . . ?
Cu2 N7 C23 C22 -10.7(7) . . . . ?
Cu2 N7 C23 C24 160.6(5) . . . . ?
Cu2 N7 C26 C25 -152.3(5) . . . . ?
Cu2 N7 C26 C27 30.2(9) . . . . ?
Cu2 N8 C21 C14 -120.2(7) . . . . ?
Cu2 N8 C21 C20 57.6(9) . . . . ?
Cu2 N8 C22 C23 -3.2(7) . . . . ?
N1 Cu1 N2 C2 3.1(5) . . . . ?
N1 Cu1 N2 C5 169.7(9) . . . . ?
N1 Cu1 N3 C9 -33.2(19) . . . . ?
N1 Cu1 N3 C12 132.8(11) . . . . ?
N1 C1 C2 N2 5.0(12) . . . . ?
N1 C1 C2 C3 -169.4(9) . . . . ?
N1 C36 C37 C38 176.9(8) . . . . ?
N2 Cu1 N3 C9 4.4(9) . . . . ?
N2 Cu1 N3 C12 170.4(6) . . . . ?
N2 C2 C3 C4 0.2(10) . . . . ?
N2 C5 C6 C7 -162.8(9) . . . . ?
N2 C5 C6 C8 76.1(10) . . . . ?
N2 C5 C6 C9 -37.9(9) . . . . ?
N3 Cu1 N2 C2 -168.2(5) . . . . ?
N3 Cu1 N2 C5 -1.6(9) . . . . ?
N3 C9 C10 C11 -0.1(11) . . . . ?
N3 C12 C13 N4 -7.0(13) . . . . ?
N4 Cu1 N2 C2 -177.1(13) . . . . ?
N4 Cu1 N2 C5 -11(2) . . . . ?
N4 Cu1 N3 C9 -177.4(9) . . . . ?
N4 Cu1 N3 C12 -11.4(6) . . . . ?
N4 C14 C15 C16 169.5(8) . . . . ?
N4 C14 C21 N8 9.3(11) . . . . ?
N4 C14 C21 C20 -168.6(8) . . . . ?
N5 Cu2 N6 C30 -172.9(7) . . . . ?
N5 Cu2 N6 C33 -18.9(5) . . . . ?
N5 C35 C36 N1 8.3(9) . . . . ?
N5 C35 C36 C37 -170.7(7) . . . . ?
N5 C35 C42 C40 172.1(8) . . . . ?
N6 C30 C31 C32 -0.8(8) . . . . ?
N6 C33 C34 N5 -2.6(9) . . . . ?
N7 Cu2 N6 C30 11.4(6) . . . . ?
N7 Cu2 N6 C33 165.4(5) . . . . ?
N7 C23 C24 C25 -3.4(8) . . . . ?
N7 C26 C27 C28 70.8(11) . . . . ?
N7 C26 C27 C29 -168.3(6) . . . . ?
N7 C26 C27 C30 -45.4(9) . . . . ?
N8 Cu2 N6 C30 -42.0(14) . . . . ?
N8 Cu2 N6 C33 112.0(12) . . . . ?
N8 C22 C23 N7 9.4(9) . . . . ?
N8 C22 C23 C24 -158.0(9) . . . . ?
C1 N1 C36 C35 56.9(10) . . . . ?
C1 N1 C36 C37 -124.2(8) . . . . ?
C1 C2 C3 C4 174.9(11) . . . . ?
C2 N2 C5 C4 -1.8(10) . . . . ?
C2 N2 C5 C6 -172.2(7) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C3 C4 C5 N2 1.9(11) . . . . ?
C3 C4 C5 C6 171.4(8) . . . . ?
C4 C5 C6 C7 29.0(12) . . . . ?
C4 C5 C6 C8 -92.1(9) . . . . ?
C4 C5 C6 C9 153.9(8) . . . . ?
C5 N2 C2 C1 -175.0(8) . . . . ?
C5 N2 C2 C3 1.0(9) . . . . ?
C5 C6 C9 N3 39.3(10) . . . . ?
C5 C6 C9 C10 -155.4(8) . . . . ?
C6 C9 C10 C11 -166.7(9) . . . . ?
C7 C6 C9 N3 163.5(11) . . . . ?
C7 C6 C9 C10 -31.1(15) . . . . ?
C8 C6 C9 N3 -76.3(12) . . . . ?
C8 C6 C9 C10 89.0(10) . . . . ?
C9 N3 C12 C11 -0.1(11) . . . . ?
C9 N3 C12 C13 -177.2(9) . . . . ?
C9 C10 C11 C12 0.1(11) . . . . ?
C10 C11 C12 N3 0.0(11) . . . . ?
C10 C11 C12 C13 175.8(13) . . . . ?
C11 C12 C13 N4 177.3(13) . . . . ?
C12 N3 C9 C6 168.2(8) . . . . ?
C12 N3 C9 C10 0.1(11) . . . . ?
C13 N4 C14 C15 53.8(15) . . . . ?
C13 N4 C14 C21 -133.5(9) . . . . ?
C14 N4 C13 C12 173.8(10) . . . . ?
C14 C15 C16 C17 179.9(9) . . . . ?
C14 C15 C16 C18 0.0(13) . . . . ?
C15 C14 C21 N8 -177.8(7) . . . . ?
C15 C14 C21 C20 4.3(12) . . . . ?
C15 C16 C18 C19 -178.2(8) . . . . ?
C15 C16 C18 C20 1.2(13) . . . . ?
C16 C18 C20 C21 0.4(14) . . . . ?
C17 C16 C18 C19 1.9(14) . . . . ?
C17 C16 C18 C20 -178.7(9) . . . . ?
C18 C20 C21 N8 179.1(8) . . . . ?
C18 C20 C21 C14 -3.1(13) . . . . ?
C19 C18 C20 C21 179.8(9) . . . . ?
C21 N8 C22 C23 -174.7(6) . . . . ?
C21 C14 C15 C16 -2.8(13) . . . . ?
C22 N8 C21 C14 48.9(9) . . . . ?
C22 N8 C21 C20 -133.4(8) . . . . ?
C22 C23 C24 C25 164.6(7) . . . . ?
C23 N7 C26 C25 -2.4(7) . . . . ?
C23 N7 C26 C27 -179.8(5) . . . . ?
C23 C24 C25 C26 2.1(7) . . . . ?
C24 C25 C26 N7 0.2(7) . . . . ?
C24 C25 C26 C27 177.1(6) . . . . ?
C25 C26 C27 C28 -105.9(11) . . . . ?
C25 C26 C27 C29 15.0(10) . . . . ?
C25 C26 C27 C30 137.9(9) . . . . ?
C26 N7 C23 C22 -167.7(6) . . . . ?
C26 N7 C23 C24 3.6(8) . . . . ?
C26 C27 C30 N6 47.1(9) . . . . ?
C26 C27 C30 C31 -146.3(8) . . . . ?
C27 C30 C31 C32 -168.5(7) . . . . ?
C28 C27 C30 N6 -67.7(8) . . . . ?
C28 C27 C30 C31 99.0(11) . . . . ?
C29 C27 C30 N6 170.0(6) . . . . ?
C29 C27 C30 C31 -23.4(11) . . . . ?
C30 N6 C33 C32 -4.1(7) . . . . ?
C30 N6 C33 C34 177.6(6) . . . . ?
C30 C31 C32 C33 -1.7(8) . . . . ?
C31 C32 C33 N6 3.4(7) . . . . ?
C31 C32 C33 C34 -178.9(9) . . . . ?
C32 C33 C34 N5 179.9(8) . . . . ?
C33 N6 C30 C27 172.9(5) . . . . ?
C33 N6 C30 C31 3.0(7) . . . . ?
C34 N5 C35 C36 -148.9(6) . . . . ?
C34 N5 C35 C42 36.1(10) . . . . ?
C35 N5 C34 C33 173.2(6) . . . . ?
C35 C36 C37 C38 -4.2(12) . . . . ?
C36 N1 C1 C2 -176.6(8) . . . . ?
C36 C35 C42 C40 -2.7(12) . . . . ?
C36 C37 C38 C39 178.9(8) . . . . ?
C36 C37 C38 C40 1.7(13) . . . . ?
C37 C38 C40 C41 -176.1(7) . . . . ?
C37 C38 C40 C42 0.5(12) . . . . ?
C38 C40 C42 C35 0.1(13) . . . . ?
C39 C38 C40 C41 6.8(12) . . . . ?
C39 C38 C40 C42 -176.7(8) . . . . ?
C41 C40 C42 C35 176.6(8) . . . . ?
C42 C35 C36 N1 -176.5(6) . . . . ?
C42 C35 C36 C37 4.5(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_5p15gpa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.369 Why?  
RESPONSE: Detector shading from body of DAC
;
_vrf_PLAT201_5p15gpa             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: Only the heaviest elements, Cu and Ne were refined anisotropically.
C, H and N were refined isotropically to prevent overfitting of data while
optimising the data to parameter ratio. A fully anisotropic refinement
was tested but it results in non physically meaningful ADPs for some
of the C-atoms. Structure 5p15GPa represents the highest quality data
collected in the HP series and is the only model to feature anisotropically
refined Ne.
;
_vrf_PLAT411_5p15gpa             
;
PROBLEM: Short Inter H...H Contact  H4       ..H37      .       1.94 Ang.  
RESPONSE: This is a high pressure structure.
;
_vrf_PLAT911_5p15gpa             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       2601 Report
RESPONSE: This is due to shading on the detector from the body of the DAC.
;
####################################################################### 
# 
# 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_0p00GPa_100K
_database_code_depnum_ccdc_archive 'CCDC 1972724'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu2 N8'
_chemical_formula_sum            'C42 H40 Cu2 N8'
_chemical_formula_weight         783.90
_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 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3050 1.5030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.1863(18)
_cell_length_b                   9.9249(7)
_cell_length_c                   28.570(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.745(3)
_cell_angle_gamma                90
_cell_volume                     7138.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.20
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1260 before and 0.1100 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            64755
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         37.267
_diffrn_reflns_theta_min         1.555
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 2 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_source         'Advanced Light Source Beamline 11.3.1'
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11627
_reflns_number_total             14237
_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       'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00177(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         14237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+1.7892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.75757(2) 0.37571(2) 0.67857(2) 0.01326(6) Uani 1 1 d . . . . .
Cu2 Cu 0.73993(2) 0.59457(2) 0.58334(2) 0.01270(6) Uani 1 1 d . . . . .
N1 N 0.69812(5) 0.52445(15) 0.67720(5) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.79804(6) 0.51650(15) 0.70668(5) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.81699(6) 0.26087(15) 0.69223(5) 0.0151(3) Uani 1 1 d . . . . .
N4 N 0.72903(6) 0.20604(14) 0.65123(5) 0.0139(3) Uani 1 1 d . . . . .
N5 N 0.67215(5) 0.68531(14) 0.59970(5) 0.0138(2) Uani 1 1 d . . . . .
N6 N 0.75966(6) 0.77604(15) 0.57061(5) 0.0160(3) Uani 1 1 d . . . . .
N7 N 0.81027(6) 0.54487(15) 0.56788(5) 0.0143(3) Uani 1 1 d . . . . .
N8 N 0.72754(6) 0.39142(14) 0.57936(5) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.71816(7) 0.63497(17) 0.69617(6) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.6973 0.7118 0.6988 0.017 Uiso 1 1 calc R . . . .
C2 C 0.77185(7) 0.63547(17) 0.71256(6) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.80612(7) 0.72743(18) 0.73534(6) 0.0172(3) Uani 1 1 d . . . . .
H3 H 0.7985 0.8159 0.7436 0.021 Uiso 1 1 calc R . . . .
C4 C 0.85407(7) 0.65859(19) 0.74312(6) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.8847 0.6934 0.7575 0.023 Uiso 1 1 calc R . . . .
C5 C 0.84756(7) 0.52698(18) 0.72532(6) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.88892(7) 0.41571(18) 0.72255(6) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.92247(8) 0.4107(2) 0.76841(7) 0.0252(4) Uani 1 1 d . . . . .
H7A H 0.9374 0.4981 0.7747 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.9505 0.3461 0.7654 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.9004 0.3849 0.7937 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.92511(8) 0.4497(2) 0.68145(7) 0.0248(4) Uani 1 1 d . . . . .
H8A H 0.9042 0.4524 0.6528 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.9521 0.3818 0.6792 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.9415 0.5358 0.6868 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.86501(7) 0.27716(18) 0.71324(6) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.88863(7) 0.14912(19) 0.71899(6) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.9219 0.1312 0.7327 0.020 Uiso 1 1 calc R . . . .
C11 C 0.85293(7) 0.05430(18) 0.70033(6) 0.0173(3) Uani 1 1 d . . . . .
H11 H 0.8578 -0.0385 0.6990 0.021 Uiso 1 1 calc R . . . .
C12 C 0.80835(7) 0.12643(17) 0.68396(6) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.75926(7) 0.10121(17) 0.65959(6) 0.0152(3) Uani 1 1 d . . . . .
H13 H 0.7492 0.0150 0.6501 0.018 Uiso 1 1 calc R . . . .
C14 C 0.68343(6) 0.20852(16) 0.62154(6) 0.0135(3) Uani 1 1 d . . . . .
C15 C 0.63911(7) 0.12733(17) 0.62728(6) 0.0149(3) Uani 1 1 d . . . . .
H15 H 0.6404 0.0598 0.6499 0.018 Uiso 1 1 calc R . . . .
C16 C 0.59292(7) 0.14486(18) 0.59994(6) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.54610(7) 0.0522(2) 0.60560(7) 0.0229(4) Uani 1 1 d . . . . .
H17A H 0.5369 0.0111 0.5760 0.034 Uiso 1 1 calc GR . . . .
H17B H 0.5164 0.1030 0.6163 0.034 Uiso 1 1 calc GR . . . .
H17C H 0.5552 -0.0166 0.6281 0.034 Uiso 1 1 calc GR . . . .
C18 C 0.59056(7) 0.25137(18) 0.56725(6) 0.0159(3) Uani 1 1 d . . . . .
C19 C 0.54028(7) 0.2787(2) 0.53903(7) 0.0228(4) Uani 1 1 d . . . . .
H19A H 0.5320 0.2023 0.5195 0.034 Uiso 1 1 calc GR . . . .
H19B H 0.5451 0.3567 0.5198 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.5117 0.2944 0.5598 0.034 Uiso 1 1 calc GR . . . .
C20 C 0.63495(7) 0.33181(18) 0.56153(6) 0.0148(3) Uani 1 1 d . . . . .
H20 H 0.6332 0.4022 0.5401 0.018 Uiso 1 1 calc R . . . .
C21 C 0.68204(6) 0.30971(16) 0.58712(6) 0.0126(3) Uani 1 1 d . . . . .
C22 C 0.77234(7) 0.33060(17) 0.56897(6) 0.0143(3) Uani 1 1 d . . . . .
H22 H 0.7738 0.2372 0.5665 0.017 Uiso 1 1 calc R . . . .
C23 C 0.81793(7) 0.40934(17) 0.56166(6) 0.0152(3) Uani 1 1 d . . . . .
C24 C 0.86804(7) 0.38908(19) 0.54287(7) 0.0190(3) Uani 1 1 d . . . . .
H24 H 0.8836 0.3070 0.5357 0.023 Uiso 1 1 calc R . . . .
C25 C 0.88997(7) 0.5174(2) 0.53710(6) 0.0196(3) Uani 1 1 d . . . . .
H25 H 0.9231 0.5366 0.5252 0.024 Uiso 1 1 calc R . . . .
C26 C 0.85252(7) 0.61233(17) 0.55263(6) 0.0152(3) Uani 1 1 d . . . . .
C27 C 0.85612(7) 0.76446(18) 0.55724(6) 0.0156(3) Uani 1 1 d . . . . .
C28 C 0.87816(7) 0.7937(2) 0.60759(6) 0.0200(3) Uani 1 1 d . . . . .
H28A H 0.8550 0.7545 0.6299 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.8801 0.8893 0.6124 0.030 Uiso 1 1 calc GR . . . .
H28C H 0.9130 0.7554 0.6115 0.030 Uiso 1 1 calc GR . . . .
C29 C 0.89383(7) 0.8240(2) 0.52153(6) 0.0197(3) Uani 1 1 d . . . . .
H29A H 0.9268 0.7755 0.5228 0.030 Uiso 1 1 calc GR . . . .
H29B H 0.9003 0.9171 0.5287 0.030 Uiso 1 1 calc GR . . . .
H29C H 0.8780 0.8167 0.4907 0.030 Uiso 1 1 calc GR . . . .
C30 C 0.80237(7) 0.83275(17) 0.55207(6) 0.0144(3) Uani 1 1 d . . . . .
C31 C 0.78772(7) 0.96119(18) 0.53435(6) 0.0170(3) Uani 1 1 d . . . . .
H31 H 0.8100 1.0223 0.5200 0.020 Uiso 1 1 calc R . . . .
C32 C 0.73335(7) 0.97942(17) 0.54249(6) 0.0162(3) Uani 1 1 d . . . . .
H32 H 0.7127 1.0542 0.5347 0.019 Uiso 1 1 calc R . . . .
C33 C 0.71685(7) 0.86150(17) 0.56481(6) 0.0142(3) Uani 1 1 d . . . . .
C34 C 0.66977(6) 0.80931(16) 0.58369(6) 0.0135(3) Uani 1 1 d . . . . .
H34 H 0.6388 0.8601 0.5847 0.016 Uiso 1 1 calc R . . . .
C35 C 0.63054(6) 0.62182(16) 0.62295(6) 0.0126(3) Uani 1 1 d . . . . .
C36 C 0.64452(6) 0.53311(16) 0.65956(5) 0.0124(3) Uani 1 1 d . . . . .
C37 C 0.60477(7) 0.45461(17) 0.67867(6) 0.0142(3) Uani 1 1 d . . . . .
H37 H 0.6139 0.3924 0.7019 0.017 Uiso 1 1 calc R . . . .
C38 C 0.55181(7) 0.46661(18) 0.66409(6) 0.0152(3) Uani 1 1 d . . . . .
C39 C 0.51037(8) 0.3769(2) 0.68517(7) 0.0232(4) Uani 1 1 d . . . . .
H39A H 0.4945 0.3209 0.6612 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.4834 0.4316 0.6988 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.5268 0.3212 0.7090 0.035 Uiso 1 1 calc GR . . . .
C40 C 0.53731(7) 0.56150(18) 0.62942(6) 0.0148(3) Uani 1 1 d . . . . .
C41 C 0.48053(7) 0.5807(2) 0.61291(7) 0.0218(4) Uani 1 1 d . . . . .
H41A H 0.4681 0.5003 0.5974 0.033 Uiso 1 1 calc GR . . . .
H41B H 0.4783 0.6551 0.5915 0.033 Uiso 1 1 calc GR . . . .
H41C H 0.4590 0.5989 0.6393 0.033 Uiso 1 1 calc GR . . . .
C42 C 0.57730(7) 0.63645(17) 0.60895(6) 0.0148(3) Uani 1 1 d . . . . .
H42 H 0.5682 0.6977 0.5854 0.018 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.1022(14) . ?
Cu1 N2 1.8938(14) . ?
Cu1 N3 1.9119(15) . ?
Cu1 N4 1.9821(14) . ?
Cu2 N5 1.9981(14) . ?
Cu2 N6 1.9064(15) . ?
Cu2 N7 1.9037(14) . ?
Cu2 N8 2.0429(14) . ?
N1 C1 1.317(2) . ?
N1 C36 1.429(2) . ?
N2 C2 1.365(2) . ?
N2 C5 1.345(2) . ?
N3 C9 1.344(2) . ?
N3 C12 1.371(2) . ?
N4 C13 1.307(2) . ?
N4 C14 1.407(2) . ?
N5 C34 1.314(2) . ?
N5 C35 1.407(2) . ?
N6 C30 1.338(2) . ?
N6 C33 1.378(2) . ?
N7 C23 1.371(2) . ?
N7 C26 1.341(2) . ?
N8 C21 1.427(2) . ?
N8 C22 1.321(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.417(2) . ?
C2 C3 1.403(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(2) . ?
C5 C6 1.522(2) . ?
C6 C7 1.538(3) . ?
C6 C8 1.545(3) . ?
C6 C9 1.521(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.411(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(2) . ?
C12 C13 1.423(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(2) . ?
C14 C21 1.405(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(2) . ?
C16 C17 1.508(2) . ?
C16 C18 1.410(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.505(2) . ?
C18 C20 1.388(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.392(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.410(2) . ?
C23 C24 1.401(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.414(2) . ?
C26 C27 1.518(2) . ?
C27 C28 1.553(2) . ?
C27 C29 1.533(2) . ?
C27 C30 1.517(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.416(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.408(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.402(2) . ?
C33 C34 1.416(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(2) . ?
C35 C42 1.395(2) . ?
C36 C37 1.393(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(2) . ?
C38 C39 1.511(2) . ?
C38 C40 1.407(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.504(3) . ?
C40 C42 1.395(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.17(6) . . ?
N2 Cu1 N3 86.87(6) . . ?
N2 Cu1 N4 167.97(6) . . ?
N3 Cu1 N1 167.19(6) . . ?
N3 Cu1 N4 81.16(6) . . ?
N4 Cu1 N1 109.86(6) . . ?
N5 Cu2 N8 109.13(6) . . ?
N6 Cu2 N5 81.28(6) . . ?
N6 Cu2 N8 164.18(6) . . ?
N7 Cu2 N5 168.16(6) . . ?
N7 Cu2 N6 87.17(6) . . ?
N7 Cu2 N8 82.70(6) . . ?
C1 N1 Cu1 108.25(11) . . ?
C1 N1 C36 116.18(14) . . ?
C36 N1 Cu1 135.52(11) . . ?
C2 N2 Cu1 115.75(11) . . ?
C5 N2 Cu1 134.87(12) . . ?
C5 N2 C2 109.26(14) . . ?
C9 N3 Cu1 135.07(12) . . ?
C9 N3 C12 109.26(15) . . ?
C12 N3 Cu1 115.20(11) . . ?
C13 N4 Cu1 113.70(12) . . ?
C13 N4 C14 125.76(14) . . ?
C14 N4 Cu1 120.16(11) . . ?
C34 N5 Cu2 111.77(11) . . ?
C34 N5 C35 123.87(14) . . ?
C35 N5 Cu2 124.24(11) . . ?
C30 N6 Cu2 133.67(13) . . ?
C30 N6 C33 109.22(14) . . ?
C33 N6 Cu2 113.38(11) . . ?
C23 N7 Cu2 114.83(11) . . ?
C26 N7 Cu2 134.36(13) . . ?
C26 N7 C23 109.35(14) . . ?
C21 N8 Cu2 132.40(11) . . ?
C22 N8 Cu2 109.47(11) . . ?
C22 N8 C21 118.08(14) . . ?
N1 C1 H1 120.4 . . ?
N1 C1 C2 119.25(15) . . ?
C2 C1 H1 120.4 . . ?
N2 C2 C1 114.57(15) . . ?
N2 C2 C3 109.09(15) . . ?
C3 C2 C1 136.30(16) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 C2 105.77(15) . . ?
C4 C3 H3 127.1 . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.75(15) . . ?
C5 C4 H4 126.1 . . ?
N2 C5 C4 108.11(15) . . ?
N2 C5 C6 123.44(15) . . ?
C4 C5 C6 128.24(15) . . ?
C5 C6 C7 109.76(14) . . ?
C5 C6 C8 107.57(15) . . ?
C7 C6 C8 109.44(16) . . ?
C9 C6 C5 113.40(14) . . ?
C9 C6 C7 108.91(15) . . ?
C9 C6 C8 107.68(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 122.21(15) . . ?
N3 C9 C10 108.32(15) . . ?
C10 C9 C6 129.10(16) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 C9 107.36(15) . . ?
C11 C10 H10 126.3 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.47(16) . . ?
C12 C11 H11 126.8 . . ?
N3 C12 C11 108.58(15) . . ?
N3 C12 C13 112.73(15) . . ?
C11 C12 C13 138.57(16) . . ?
N4 C13 C12 116.25(15) . . ?
N4 C13 H13 121.9 . . ?
C12 C13 H13 121.9 . . ?
C15 C14 N4 124.22(15) . . ?
C15 C14 C21 119.58(15) . . ?
C21 C14 N4 115.90(14) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.44(16) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 120.42(16) . . ?
C15 C16 C18 118.86(15) . . ?
C18 C16 C17 120.72(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 120.49(16) . . ?
C20 C18 C16 119.43(16) . . ?
C20 C18 C19 120.08(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 119.2 . . ?
C18 C20 C21 121.62(16) . . ?
C21 C20 H20 119.2 . . ?
C14 C21 N8 120.79(14) . . ?
C20 C21 N8 120.30(15) . . ?
C20 C21 C14 118.88(15) . . ?
N8 C22 H22 120.5 . . ?
N8 C22 C23 119.01(16) . . ?
C23 C22 H22 120.5 . . ?
N7 C23 C22 113.95(15) . . ?
N7 C23 C24 108.82(15) . . ?
C24 C23 C22 136.43(16) . . ?
C23 C24 H24 126.9 . . ?
C25 C24 C23 106.13(16) . . ?
C25 C24 H24 126.9 . . ?
C24 C25 H25 126.3 . . ?
C24 C25 C26 107.46(15) . . ?
C26 C25 H25 126.3 . . ?
N7 C26 C25 108.21(15) . . ?
N7 C26 C27 120.94(15) . . ?
C25 C26 C27 130.65(16) . . ?
C26 C27 C28 106.55(14) . . ?
C26 C27 C29 111.23(14) . . ?
C29 C27 C28 109.45(14) . . ?
C30 C27 C26 112.65(14) . . ?
C30 C27 C28 107.42(14) . . ?
C30 C27 C29 109.39(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 119.97(15) . . ?
N6 C30 C31 108.45(15) . . ?
C31 C30 C27 131.21(15) . . ?
C30 C31 H31 126.2 . . ?
C32 C31 C30 107.50(14) . . ?
C32 C31 H31 126.2 . . ?
C31 C32 H32 127.1 . . ?
C33 C32 C31 105.73(15) . . ?
C33 C32 H32 127.1 . . ?
N6 C33 C32 109.08(15) . . ?
N6 C33 C34 112.98(15) . . ?
C32 C33 C34 137.91(16) . . ?
N5 C34 C33 116.47(15) . . ?
N5 C34 H34 121.8 . . ?
C33 C34 H34 121.8 . . ?
C36 C35 N5 117.33(14) . . ?
C42 C35 N5 122.78(15) . . ?
C42 C35 C36 119.73(15) . . ?
C35 C36 N1 120.89(14) . . ?
C37 C36 N1 120.69(14) . . ?
C37 C36 C35 118.42(15) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.93(15) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 119.88(16) . . ?
C37 C38 C40 119.64(15) . . ?
C40 C38 C39 120.48(16) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 121.97(15) . . ?
C42 C40 C38 118.48(15) . . ?
C42 C40 C41 119.51(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 119.2 . . ?
C40 C42 C35 121.62(16) . . ?
C40 C42 H42 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4p67GPa
_database_code_depnum_ccdc_archive 'CCDC 1972729'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C42 H40 Cu2 N8), 3.5(Ne)'
_chemical_formula_sum            'C42 H40 Cu2 N8 Ne3.50'
_chemical_formula_weight         854.53
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ne Ne 0.0113 0.0076 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.259(6)
_cell_length_b                   9.2882(15)
_cell_length_c                   26.841(4)
_cell_angle_alpha                90
_cell_angle_beta                 84.039(8)
_cell_angle_gamma                90
_cell_volume                     6015(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.971
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.4632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1556 before and 0.0771 after correction. 
The Ratio of minimum to maximum transmission is 0.6225. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.359
_diffrn_reflns_Laue_measured_fraction_max 0.359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7250
_diffrn_reflns_point_group_measured_fraction_full 0.359
_diffrn_reflns_point_group_measured_fraction_max 0.359
_diffrn_reflns_theta_full        16.952
_diffrn_reflns_theta_max         16.952
_diffrn_reflns_theta_min         1.639
_diffrn_ambient_temperature      298(2)
_diffrn_ambient_pressure         4.67 #GPa
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.359
_diffrn_measured_fraction_theta_max 0.359
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1294
_reflns_number_total             1840
_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 V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ne1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C7(H7A,
 H7B,H7C)
;
_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
Cu1 Cu 0.75256(14) 0.36060(11) 0.67571(8) 0.0353(18) Uani 1 1 d D U . . .
Cu2 Cu 0.73569(14) 0.58049(11) 0.58113(8) 0.035(2) Uani 1 1 d D U . . .
N1 N 0.6862(6) 0.5083(7) 0.6756(4) 0.021(2) Uiso 1 1 d D U . . .
N2 N 0.7889(6) 0.5261(7) 0.6972(5) 0.024(2) Uiso 1 1 d D U . . .
N3 N 0.8163(6) 0.2528(7) 0.6889(5) 0.021(2) Uiso 1 1 d D U . . .
N4 N 0.7291(6) 0.1693(7) 0.6549(5) 0.023(2) Uiso 1 1 d D U . . .
N5 N 0.6629(5) 0.6706(8) 0.5971(4) 0.023(3) Uiso 1 1 d D U . . .
N6 N 0.7564(6) 0.7735(7) 0.5661(4) 0.024(3) Uiso 1 1 d D U . . .
N7 N 0.8131(6) 0.5322(8) 0.5675(4) 0.022(2) Uiso 1 1 d D U . . .
N8 N 0.7270(6) 0.3618(7) 0.5775(4) 0.025(3) Uiso 1 1 d D U . . .
C1 C 0.7034(8) 0.6332(8) 0.6903(5) 0.019(3) Uiso 1 1 d D U . . .
H1 H 0.6801 0.7127 0.6915 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7561(8) 0.6465(8) 0.7040(5) 0.014(2) Uiso 1 1 d D U . . .
C3 C 0.7873(12) 0.7499(10) 0.7263(6) 0.021(3) Uiso 1 1 d . U . . .
H3 H 0.7761 0.8429 0.7354 0.025 Uiso 1 1 calc R . . . .
C4 C 0.8377(12) 0.6883(10) 0.7323(6) 0.027(3) Uiso 1 1 d . U . . .
H4 H 0.8671 0.7329 0.7459 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8370(7) 0.5470(9) 0.7145(6) 0.021(3) Uiso 1 1 d D U . . .
C6 C 0.8833(12) 0.4380(10) 0.7048(7) 0.028(3) Uiso 1 1 d . U . . .
C8 C 0.9108(13) 0.4545(11) 0.6504(6) 0.027(3) Uiso 1 1 d . U . . .
H8A H 0.8836 0.4390 0.6274 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.9400 0.3850 0.6443 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.9259 0.5497 0.6458 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.8626(7) 0.2852(9) 0.7087(6) 0.019(3) Uiso 1 1 d D U . . .
C10 C 0.8891(12) 0.1575(9) 0.7196(6) 0.027(3) Uiso 1 1 d . U . . .
H10 H 0.9232 0.1489 0.7323 0.033 Uiso 1 1 calc R . . . .
C11 C 0.8549(11) 0.0466(9) 0.7081(6) 0.021(3) Uiso 1 1 d . U . . .
H11 H 0.8612 -0.0510 0.7129 0.025 Uiso 1 1 calc R . . . .
C12 C 0.8093(9) 0.1054(8) 0.6880(6) 0.020(3) Uiso 1 1 d D U . . .
C13 C 0.7619(9) 0.0662(9) 0.6660(6) 0.021(3) Uiso 1 1 d D U . . .
H13 H 0.7541 -0.0296 0.6595 0.025 Uiso 1 1 calc R . . . .
C14 C 0.6813(8) 0.1625(9) 0.6304(6) 0.022(3) Uiso 1 1 d D U . . .
C15 C 0.6381(11) 0.0723(9) 0.6418(6) 0.018(3) Uiso 1 1 d . U . . .
H15 H 0.6415 -0.0008 0.6650 0.021 Uiso 1 1 calc R . . . .
C16 C 0.5907(12) 0.0845(10) 0.6210(6) 0.026(3) Uiso 1 1 d . U . . .
C17 C 0.5434(14) -0.0153(12) 0.6356(7) 0.039(4) Uiso 1 1 d . U . . .
H17A H 0.5573 -0.1043 0.6474 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.5237 -0.0337 0.6070 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.5188 0.0280 0.6617 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.5320(14) 0.2149(12) 0.5636(8) 0.044(4) Uiso 1 1 d . U . . .
H19A H 0.5236 0.1290 0.5460 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.5346 0.2949 0.5409 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.5032 0.2327 0.5902 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.6305(12) 0.2859(10) 0.5724(6) 0.026(3) Uiso 1 1 d . U . . .
H20 H 0.6266 0.3605 0.5499 0.031 Uiso 1 1 calc R . . . .
C21 C 0.6804(7) 0.2699(9) 0.5916(5) 0.021(3) Uiso 1 1 d D U . . .
C22 C 0.7760(7) 0.3036(10) 0.5665(5) 0.023(3) Uiso 1 1 d D U . . .
H22 H 0.7795 0.2040 0.5647 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8206(9) 0.3869(9) 0.5577(6) 0.022(3) Uiso 1 1 d D U . . .
C24 C 0.8719(14) 0.3757(10) 0.5333(7) 0.024(3) Uiso 1 1 d . U . . .
H24 H 0.8890 0.2896 0.5229 0.028 Uiso 1 1 calc R . . . .
C25 C 0.8957(12) 0.5122(9) 0.5260(6) 0.024(3) Uiso 1 1 d . U . . .
H25 H 0.9306 0.5344 0.5101 0.029 Uiso 1 1 calc R . . . .
C26 C 0.8570(6) 0.6051(9) 0.5472(5) 0.020(3) Uiso 1 1 d D U . . .
C27 C 0.8576(12) 0.7683(10) 0.5551(6) 0.023(3) Uiso 1 1 d . U . . .
C28 C 0.8637(15) 0.7916(10) 0.6096(6) 0.023(3) Uiso 1 1 d . U . . .
H28A H 0.8341 0.7435 0.6295 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.8622 0.8929 0.6168 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.8986 0.7535 0.6172 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.9032(12) 0.8361(10) 0.5203(7) 0.024(3) Uiso 1 1 d . U . . .
H29A H 0.9383 0.7962 0.5268 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.9035 0.9382 0.5258 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.8970 0.8169 0.4862 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.8030(7) 0.8349(10) 0.5459(5) 0.025(3) Uiso 1 1 d D U . . .
C31 C 0.7872(12) 0.9688(9) 0.5247(6) 0.012(3) Uiso 1 1 d . U . . .
H31 H 0.8107 1.0350 0.5074 0.015 Uiso 1 1 calc R . . . .
C32 C 0.7274(13) 0.9814(10) 0.5352(6) 0.018(3) Uiso 1 1 d . U . . .
H32 H 0.7053 1.0593 0.5284 0.022 Uiso 1 1 calc R . . . .
C33 C 0.7113(8) 0.8574(9) 0.5566(5) 0.020(3) Uiso 1 1 d D U . . .
C34 C 0.6613(8) 0.8001(9) 0.5761(5) 0.024(3) Uiso 1 1 d D U . . .
H34 H 0.6281 0.8493 0.5746 0.029 Uiso 1 1 calc R . . . .
C35 C 0.6167(6) 0.5984(9) 0.6207(5) 0.020(3) Uiso 1 1 d D U . . .
C36 C 0.6317(6) 0.5068(9) 0.6603(6) 0.018(3) Uiso 1 1 d D U . . .
C37 C 0.5892(13) 0.4168(10) 0.6817(6) 0.025(3) Uiso 1 1 d . U . . .
H37 H 0.5974 0.3515 0.7061 0.030 Uiso 1 1 calc R . . . .
C38 C 0.5362(12) 0.4205(10) 0.6682(6) 0.022(3) Uiso 1 1 d . U . . .
C39 C 0.4918(13) 0.3225(11) 0.6907(7) 0.034(4) Uiso 1 1 d . U . . .
H39A H 0.5083 0.2416 0.7058 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.4702 0.2891 0.6650 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.4683 0.3734 0.7157 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.5224(12) 0.5193(10) 0.6298(6) 0.025(3) Uiso 1 1 d . U . . .
C41 C 0.4679(14) 0.5342(12) 0.6144(7) 0.039(4) Uiso 1 1 d . U . . .
H41A H 0.4591 0.4504 0.5958 0.059 Uiso 1 1 calc GR . . . .
H41B H 0.4665 0.6181 0.5937 0.059 Uiso 1 1 calc GR . . . .
H41C H 0.4415 0.5439 0.6435 0.059 Uiso 1 1 calc GR . . . .
C42 C 0.5646(13) 0.6028(10) 0.6081(7) 0.027(3) Uiso 1 1 d . U . . .
H42 H 0.5568 0.6667 0.5831 0.032 Uiso 1 1 calc R . . . .
Ne4 Ne 0.5184(7) -0.2804(6) 0.7032(4) 0.054(2) Uiso 1 1 d . U . . .
Ne3 Ne 0.3658(6) 0.6277(6) 0.5901(3) 0.050(2) Uiso 1 1 d . U . . .
C18 C 0.5856(12) 0.1964(11) 0.5849(6) 0.030(3) Uiso 1 1 d . U . . .
C7 C 0.9267(14) 0.4669(11) 0.7409(8) 0.031(3) Uiso 1 1 d . U . . .
H7A H 0.9325 0.5688 0.7434 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.9609 0.4211 0.7287 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.9140 0.4291 0.7734 0.047 Uiso 1 1 calc GR . . . .
Ne2 Ne 0.9930(7) 0.3253(6) 0.5464(4) 0.065(2) Uiso 1 1 d . U . . .
Ne1 Ne 1.0000 1.0000 0.5000 0.095(5) Uiso 1 2 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.115(11) . ?
Cu1 N2 1.892(9) . ?
Cu1 N3 1.906(11) . ?
Cu1 N4 1.965(7) . ?
Cu2 N5 1.961(13) . ?
Cu2 N6 1.894(8) . ?
Cu2 N7 1.929(14) . ?
Cu2 N8 2.046(7) . ?
N1 C1 1.308(11) . ?
N1 C36 1.427(14) . ?
N2 C2 1.374(13) . ?
N2 C5 1.314(14) . ?
N3 C9 1.326(14) . ?
N3 C12 1.380(10) . ?
N4 C13 1.299(13) . ?
N4 C14 1.392(14) . ?
N5 C34 1.330(11) . ?
N5 C35 1.401(15) . ?
N6 C30 1.330(15) . ?
N6 C33 1.389(15) . ?
N7 C23 1.383(11) . ?
N7 C26 1.330(15) . ?
N8 C21 1.435(15) . ?
N8 C22 1.310(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.37(2) . ?
C2 C3 1.40(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(14) . ?
C5 C6 1.52(3) . ?
C6 C8 1.55(3) . ?
C6 C9 1.506(16) . ?
C6 C7 1.53(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.394(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.38(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(3) . ?
C12 C13 1.40(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(3) . ?
C14 C21 1.445(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.33(3) . ?
C16 C17 1.49(4) . ?
C16 C18 1.435(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C18 1.48(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(3) . ?
C20 C18 1.38(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.33(2) . ?
C23 C24 1.35(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.40(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.36(3) . ?
C26 C27 1.531(13) . ?
C27 C28 1.500(19) . ?
C27 C29 1.51(4) . ?
C27 C30 1.51(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.437(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.45(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.33(2) . ?
C33 C34 1.38(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.436(16) . ?
C35 C42 1.34(3) . ?
C36 C37 1.40(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.37(3) . ?
C38 C39 1.49(4) . ?
C38 C40 1.447(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.43(4) . ?
C40 C42 1.36(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.5(4) . . ?
N2 Cu1 N3 87.5(4) . . ?
N2 Cu1 N4 168.4(6) . . ?
N3 Cu1 N1 166.7(4) . . ?
N3 Cu1 N4 80.9(4) . . ?
N4 Cu1 N1 110.1(5) . . ?
N5 Cu2 N8 109.8(5) . . ?
N6 Cu2 N5 81.7(4) . . ?
N6 Cu2 N7 87.0(5) . . ?
N6 Cu2 N8 162.9(6) . . ?
N7 Cu2 N5 167.9(4) . . ?
N7 Cu2 N8 82.1(4) . . ?
C1 N1 Cu1 107.9(10) . . ?
C1 N1 C36 115.5(10) . . ?
C36 N1 Cu1 136.3(6) . . ?
C2 N2 Cu1 114.8(9) . . ?
C5 N2 Cu1 133.4(7) . . ?
C5 N2 C2 110.9(8) . . ?
C9 N3 Cu1 133.8(6) . . ?
C9 N3 C12 110.1(9) . . ?
C12 N3 Cu1 114.4(10) . . ?
C13 N4 Cu1 113.5(8) . . ?
C13 N4 C14 129.4(8) . . ?
C14 N4 Cu1 117.1(6) . . ?
C34 N5 Cu2 111.0(11) . . ?
C34 N5 C35 124.6(13) . . ?
C35 N5 Cu2 123.7(6) . . ?
C30 N6 Cu2 133.5(9) . . ?
C30 N6 C33 109.7(8) . . ?
C33 N6 Cu2 111.9(9) . . ?
C23 N7 Cu2 111.7(11) . . ?
C26 N7 Cu2 132.9(7) . . ?
C26 N7 C23 109.6(13) . . ?
C21 N8 Cu2 131.3(9) . . ?
C22 N8 Cu2 108.9(9) . . ?
C22 N8 C21 119.0(8) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.8(12) . . ?
C2 C1 H1 120.1 . . ?
N2 C2 C3 106.5(14) . . ?
C1 C2 N2 115.8(9) . . ?
C1 C2 C3 137.6(14) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.0(12) . . ?
C4 C3 H3 126.5 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(17) . . ?
C5 C4 H4 126.0 . . ?
N2 C5 C4 107.6(14) . . ?
N2 C5 C6 120.6(10) . . ?
C4 C5 C6 130.6(16) . . ?
C5 C6 C8 109.6(12) . . ?
C5 C6 C7 108.8(13) . . ?
C9 C6 C5 112.4(19) . . ?
C9 C6 C8 105.5(11) . . ?
C9 C6 C7 111.6(10) . . ?
C7 C6 C8 109(2) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 118.4(11) . . ?
N3 C9 C10 108.6(11) . . ?
C10 C9 C6 131.2(16) . . ?
C9 C10 H10 126.6 . . ?
C11 C10 C9 106.8(18) . . ?
C11 C10 H10 126.6 . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.3(11) . . ?
C12 C11 H11 125.9 . . ?
N3 C12 C11 106.2(12) . . ?
N3 C12 C13 112.0(10) . . ?
C11 C12 C13 141.7(8) . . ?
N4 C13 C12 117.2(9) . . ?
N4 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
N4 C14 C21 112.6(12) . . ?
C15 C14 N4 125.8(11) . . ?
C15 C14 C21 121.5(13) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(12) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 120.6(13) . . ?
C15 C16 C18 119(2) . . ?
C18 C16 C17 121(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C21 C20 H20 118.4 . . ?
C21 C20 C18 123.2(12) . . ?
C18 C20 H20 118.4 . . ?
N8 C21 C14 122.1(13) . . ?
C20 C21 N8 122.6(12) . . ?
C20 C21 C14 115.1(14) . . ?
N8 C22 H22 119.9 . . ?
N8 C22 C23 120.1(10) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 N7 116.4(16) . . ?
C22 C23 C24 137.2(11) . . ?
C24 C23 N7 105.3(13) . . ?
C23 C24 H24 124.9 . . ?
C23 C24 C25 110.1(16) . . ?
C25 C24 H24 124.9 . . ?
C24 C25 H25 127.5 . . ?
C26 C25 C24 105(2) . . ?
C26 C25 H25 127.5 . . ?
N7 C26 C25 109.7(10) . . ?
N7 C26 C27 117.8(15) . . ?
C25 C26 C27 132.2(17) . . ?
C28 C27 C26 106.4(9) . . ?
C28 C27 C29 113.7(19) . . ?
C28 C27 C30 106(2) . . ?
C29 C27 C26 110.2(17) . . ?
C30 C27 C26 111.2(15) . . ?
C30 C27 C29 109.1(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 118.8(11) . . ?
N6 C30 C31 106.3(17) . . ?
C31 C30 C27 134.2(17) . . ?
C30 C31 H31 126.4 . . ?
C30 C31 C32 107.2(17) . . ?
C32 C31 H31 126.4 . . ?
C31 C32 H32 127.6 . . ?
C33 C32 C31 104.9(16) . . ?
C33 C32 H32 127.6 . . ?
C32 C33 N6 111.3(18) . . ?
C32 C33 C34 135.0(18) . . ?
C34 C33 N6 113.2(9) . . ?
N5 C34 C33 116.5(15) . . ?
N5 C34 H34 121.8 . . ?
C33 C34 H34 121.8 . . ?
N5 C35 C36 111.5(12) . . ?
C42 C35 N5 126.9(13) . . ?
C42 C35 C36 121.5(14) . . ?
N1 C36 C35 121.3(12) . . ?
C37 C36 N1 123.6(11) . . ?
C37 C36 C35 115.1(13) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 C36 123.1(12) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C39 122.5(13) . . ?
C37 C38 C40 120(2) . . ?
C40 C38 C39 118(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C38 124(2) . . ?
C42 C40 C38 116(2) . . ?
C42 C40 C41 119.8(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C40 124.0(13) . . ?
C35 C42 H42 118.0 . . ?
C40 C42 H42 118.0 . . ?
C16 C18 C19 119(2) . . ?
C20 C18 C16 119(2) . . ?
C20 C18 C19 122.4(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_REFNR01_4p67GPa             
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: This is a HP data set which has low completeness.
;
_vrf_PLAT029_4p67GPa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.359 Why?  
RESPONSE: Detector shading from the body of the DAC
;
_vrf_PLAT201_4p67GPa             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: non-Cu atoms were modelled isotropically to improve the data to 
parameter ratio
;
_vrf_PLAT088_4p67GPa             
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.63 Note  
RESPONSE: This is a HP data set which has low completeness.
;
_vrf_PLAT341_4p67GPa             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02727 Ang.  
RESPONSE: This is a HP dataset with low completeness
;
_vrf_PLAT411_4p67GPa             
;
PROBLEM: Short Inter H...H Contact  H4       ..H37      .       1.96 Ang.  
RESPONSE: This is a HP dataset
;
_vrf_PLAT911_4p67GPa             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588       2437 Report
RESPONSE: Detector shading from the body of the DAC
;
####################################################################### 
# 
# 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_6p90GPa
_database_code_depnum_ccdc_archive 'CCDC 1972732'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C42 H40 Cu2 N8), 3.5(Ne)'
_chemical_formula_sum            'C42 H40 Cu2 N8 Ne3.50'
_chemical_formula_weight         854.53
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ne Ne 0.0113 0.0076 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.997(3)
_cell_length_b                   9.1398(8)
_cell_length_c                   26.1160(18)
_cell_angle_alpha                90
_cell_angle_beta                 83.750(5)
_cell_angle_gamma                90
_cell_volume                     5693.8(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.998
_cell_measurement_theta_min      2.384
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0857 before and 0.0656 after correction. 
The Ratio of minimum to maximum transmission is 0.7991. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.403
_diffrn_reflns_Laue_measured_fraction_max 0.400
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11829
_diffrn_reflns_point_group_measured_fraction_full 0.403
_diffrn_reflns_point_group_measured_fraction_max 0.400
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.048
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      298(2)
_diffrn_ambient_pressure         6.90 #GPa
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.403
_diffrn_measured_fraction_theta_max 0.400
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1623
_reflns_number_total             2325
_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 V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ne1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_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
Cu1 Cu 0.75253(11) 0.35329(9) 0.67580(5) 0.0387(14) Uani 1 1 d D U . . .
Cu2 Cu 0.73542(11) 0.57840(9) 0.58078(5) 0.0383(15) Uani 1 1 d D U . . .
N1 N 0.6839(5) 0.5017(6) 0.6764(3) 0.0308(16) Uiso 1 1 d D U . . .
N2 N 0.7890(5) 0.5222(6) 0.6971(3) 0.0340(17) Uiso 1 1 d D U . . .
N3 N 0.8171(5) 0.2458(6) 0.6891(3) 0.0311(16) Uiso 1 1 d D U . . .
N4 N 0.7298(5) 0.1590(6) 0.6539(3) 0.0307(16) Uiso 1 1 d D U . . .
N5 N 0.6606(5) 0.6694(7) 0.5957(3) 0.0348(17) Uiso 1 1 d D U . . .
N6 N 0.7563(5) 0.7738(7) 0.5649(3) 0.0387(18) Uiso 1 1 d D U . . .
N7 N 0.8133(5) 0.5296(7) 0.5677(3) 0.0317(16) Uiso 1 1 d D U . . .
N8 N 0.7255(5) 0.3570(7) 0.5780(3) 0.0338(17) Uiso 1 1 d D U . . .
C1 C 0.7034(7) 0.6312(7) 0.6905(4) 0.0279(17) Uiso 1 1 d D U . . .
H1 H 0.6808 0.7138 0.6899 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7551(7) 0.6437(7) 0.7053(4) 0.0285(18) Uiso 1 1 d D U . . .
C3 C 0.7869(9) 0.7488(8) 0.7268(4) 0.0320(18) Uiso 1 1 d . U . . .
H3 H 0.7763 0.8448 0.7346 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8371(9) 0.6850(8) 0.7346(4) 0.0303(18) Uiso 1 1 d . U . . .
H4 H 0.8657 0.7287 0.7505 0.036 Uiso 1 1 calc R . . . .
C5 C 0.8380(6) 0.5424(7) 0.7144(3) 0.0282(18) Uiso 1 1 d D U . . .
C6 C 0.8858(9) 0.4352(8) 0.7056(4) 0.0330(19) Uiso 1 1 d . U . . .
C7 C 0.9298(10) 0.4616(8) 0.7414(4) 0.0331(19) Uiso 1 1 d . U . . .
H7A H 0.9394 0.5636 0.7410 0.050 Uiso 1 1 calc GR . . . .
H7B H 0.9626 0.4049 0.7303 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.9155 0.4332 0.7758 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.9105(10) 0.4510(9) 0.6501(4) 0.036(2) Uiso 1 1 d . U . . .
H8A H 0.8808 0.4585 0.6284 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.9332 0.3669 0.6402 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.9333 0.5375 0.6464 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.8648(6) 0.2787(8) 0.7083(4) 0.0304(18) Uiso 1 1 d D U . . .
C10 C 0.8900(9) 0.1495(8) 0.7221(4) 0.0312(19) Uiso 1 1 d . U . . .
H10 H 0.9230 0.1413 0.7375 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8566(9) 0.0358(9) 0.7086(4) 0.034(2) Uiso 1 1 d . U . . .
H11 H 0.8636 -0.0635 0.7124 0.041 Uiso 1 1 calc R . . . .
C12 C 0.8110(7) 0.0963(7) 0.6881(4) 0.0297(18) Uiso 1 1 d D U . . .
C13 C 0.7634(7) 0.0536(8) 0.6650(4) 0.0306(19) Uiso 1 1 d D U . . .
H13 H 0.7562 -0.0439 0.6580 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6816(6) 0.1560(7) 0.6294(4) 0.0274(18) Uiso 1 1 d D U . . .
C15 C 0.6395(9) 0.0627(8) 0.6422(4) 0.0301(19) Uiso 1 1 d . U . . .
H15 H 0.6440 -0.0130 0.6653 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5894(9) 0.0784(8) 0.6215(4) 0.0331(19) Uiso 1 1 d . U . . .
C17 C 0.5420(10) -0.0227(10) 0.6361(5) 0.043(2) Uiso 1 1 d . U . . .
H17A H 0.5559 -0.1210 0.6376 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.5157 -0.0170 0.6110 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.5237 0.0045 0.6693 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.5829(9) 0.1933(9) 0.5860(4) 0.035(2) Uiso 1 1 d . U . . .
C19 C 0.5300(10) 0.2110(9) 0.5645(5) 0.043(2) Uiso 1 1 d . U . . .
H19A H 0.5219 0.1239 0.5461 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.5324 0.2929 0.5414 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.5005 0.2278 0.5918 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.6300(9) 0.2836(9) 0.5723(4) 0.035(2) Uiso 1 1 d . U . . .
H20 H 0.6270 0.3586 0.5487 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6790(6) 0.2652(8) 0.5921(3) 0.0325(19) Uiso 1 1 d D U . . .
C22 C 0.7758(6) 0.2975(8) 0.5675(3) 0.0322(19) Uiso 1 1 d D U . . .
H22 H 0.7796 0.1962 0.5668 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8220(7) 0.3840(7) 0.5577(4) 0.0280(19) Uiso 1 1 d D U . . .
C24 C 0.8752(10) 0.3716(9) 0.5325(4) 0.032(2) Uiso 1 1 d . U . . .
H24 H 0.8936 0.2849 0.5225 0.039 Uiso 1 1 calc R . . . .
C25 C 0.8962(9) 0.5094(8) 0.5250(4) 0.0322(19) Uiso 1 1 d . U . . .
H25 H 0.9312 0.5326 0.5081 0.039 Uiso 1 1 calc R . . . .
C26 C 0.8582(5) 0.6061(8) 0.5458(3) 0.0277(17) Uiso 1 1 d D U . . .
C27 C 0.8574(9) 0.7678(8) 0.5542(4) 0.0324(19) Uiso 1 1 d . U . . .
C28 C 0.8610(10) 0.7898(9) 0.6123(4) 0.0322(19) Uiso 1 1 d . U . . .
H28A H 0.8338 0.7287 0.6316 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.8537 0.8904 0.6212 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.8979 0.7639 0.6203 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.9053(9) 0.8391(8) 0.5208(4) 0.0334(19) Uiso 1 1 d . U . . .
H29A H 0.9402 0.7981 0.5286 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.9052 0.9425 0.5273 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.9010 0.8220 0.4851 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.8043(6) 0.8354(8) 0.5447(3) 0.0308(19) Uiso 1 1 d D U . . .
C31 C 0.7873(10) 0.9694(8) 0.5239(4) 0.0285(18) Uiso 1 1 d . U . . .
H31 H 0.8118 1.0375 0.5073 0.034 Uiso 1 1 calc R . . . .
C32 C 0.7315(9) 0.9854(8) 0.5311(4) 0.0256(17) Uiso 1 1 d . U . . .
H32 H 0.7107 1.0650 0.5217 0.031 Uiso 1 1 calc R . . . .
C33 C 0.7115(6) 0.8594(8) 0.5551(3) 0.0299(18) Uiso 1 1 d D U . . .
C34 C 0.6595(7) 0.8008(7) 0.5750(3) 0.0266(17) Uiso 1 1 d D U . . .
H34 H 0.6262 0.8518 0.5737 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6140(5) 0.5967(8) 0.6218(3) 0.0297(18) Uiso 1 1 d D U . . .
C36 C 0.6299(6) 0.5028(8) 0.6605(4) 0.0319(19) Uiso 1 1 d D U . . .
C37 C 0.5856(9) 0.4121(8) 0.6824(4) 0.0325(19) Uiso 1 1 d . U . . .
H37 H 0.5929 0.3472 0.7083 0.039 Uiso 1 1 calc R . . . .
C38 C 0.5336(9) 0.4147(8) 0.6678(4) 0.0312(19) Uiso 1 1 d . U . . .
C39 C 0.4894(10) 0.3146(9) 0.6913(4) 0.039(2) Uiso 1 1 d . U . . .
H39A H 0.5064 0.2346 0.7076 0.059 Uiso 1 1 calc GR . . . .
H39B H 0.4682 0.2775 0.6650 0.059 Uiso 1 1 calc GR . . . .
H39C H 0.4649 0.3669 0.7164 0.059 Uiso 1 1 calc GR . . . .
C40 C 0.5203(9) 0.5174(8) 0.6295(4) 0.0309(19) Uiso 1 1 d . U . . .
C41 C 0.4654(10) 0.5378(9) 0.6157(5) 0.041(2) Uiso 1 1 d . U . . .
H41A H 0.4569 0.4618 0.5924 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.4630 0.6313 0.5993 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.4390 0.5342 0.6461 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.5659(9) 0.6026(8) 0.6071(4) 0.0276(18) Uiso 1 1 d . U . . .
H42 H 0.5600 0.6657 0.5802 0.033 Uiso 1 1 calc R . . . .
Ne1 Ne 1.0000 1.0000 0.5000 0.100(3) Uiso 1 2 d . U P . .
Ne2 Ne 0.9929(6) 0.3230(5) 0.5459(2) 0.0595(14) Uiso 1 1 d . U . . .
Ne3 Ne 0.3655(5) 0.6221(5) 0.5897(2) 0.0527(13) Uiso 1 1 d . U . . .
Ne4 Ne 0.5173(5) -0.2847(5) 0.7032(2) 0.0566(13) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.132(9) . ?
Cu1 N2 1.888(7) . ?
Cu1 N3 1.899(10) . ?
Cu1 N4 1.960(6) . ?
Cu2 N5 1.978(11) . ?
Cu2 N6 1.889(8) . ?
Cu2 N7 1.915(12) . ?
Cu2 N8 2.039(6) . ?
N1 C1 1.339(9) . ?
N1 C36 1.402(13) . ?
N2 C2 1.380(12) . ?
N2 C5 1.317(13) . ?
N3 C9 1.333(12) . ?
N3 C12 1.375(9) . ?
N4 C13 1.309(12) . ?
N4 C14 1.383(12) . ?
N5 C34 1.318(8) . ?
N5 C35 1.413(14) . ?
N6 C30 1.337(14) . ?
N6 C33 1.376(13) . ?
N7 C23 1.368(9) . ?
N7 C26 1.358(14) . ?
N8 C21 1.414(14) . ?
N8 C22 1.325(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.345(19) . ?
C2 C3 1.384(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(10) . ?
C5 C6 1.51(2) . ?
C6 C7 1.505(19) . ?
C6 C8 1.51(2) . ?
C6 C9 1.515(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(2) . ?
C12 C13 1.403(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.34(2) . ?
C14 C21 1.401(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.38(2) . ?
C16 C17 1.48(3) . ?
C16 C18 1.419(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.45(3) . ?
C18 C20 1.41(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.34(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.36(2) . ?
C23 C24 1.38(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.34(2) . ?
C26 C27 1.494(10) . ?
C27 C28 1.541(11) . ?
C27 C29 1.51(3) . ?
C27 C30 1.46(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.419(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.34(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(16) . ?
C33 C34 1.40(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.410(10) . ?
C35 C42 1.26(2) . ?
C36 C37 1.42(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.34(3) . ?
C38 C39 1.48(3) . ?
C38 C40 1.434(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.42(3) . ?
C40 C42 1.42(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.0(4) . . ?
N2 Cu1 N3 87.4(4) . . ?
N2 Cu1 N4 168.2(5) . . ?
N3 Cu1 N1 166.6(3) . . ?
N3 Cu1 N4 81.0(3) . . ?
N4 Cu1 N1 109.8(4) . . ?
N5 Cu2 N8 108.5(4) . . ?
N6 Cu2 N5 81.9(4) . . ?
N6 Cu2 N7 87.2(4) . . ?
N6 Cu2 N8 163.6(5) . . ?
N7 Cu2 N5 168.4(3) . . ?
N7 Cu2 N8 83.0(4) . . ?
C1 N1 Cu1 105.8(8) . . ?
C1 N1 C36 115.9(8) . . ?
C36 N1 Cu1 137.7(5) . . ?
C2 N2 Cu1 114.8(8) . . ?
C5 N2 Cu1 132.5(6) . . ?
C5 N2 C2 111.5(7) . . ?
C9 N3 Cu1 134.7(5) . . ?
C9 N3 C12 109.3(8) . . ?
C12 N3 Cu1 114.8(8) . . ?
C13 N4 Cu1 113.9(7) . . ?
C13 N4 C14 130.9(7) . . ?
C14 N4 Cu1 115.2(5) . . ?
C34 N5 Cu2 111.2(10) . . ?
C34 N5 C35 125.2(11) . . ?
C35 N5 Cu2 123.5(6) . . ?
C30 N6 Cu2 132.9(8) . . ?
C30 N6 C33 110.2(7) . . ?
C33 N6 Cu2 112.6(8) . . ?
C23 N7 Cu2 112.7(9) . . ?
C26 N7 Cu2 132.0(6) . . ?
C26 N7 C23 108.8(11) . . ?
C21 N8 Cu2 132.2(8) . . ?
C22 N8 Cu2 107.9(7) . . ?
C22 N8 C21 119.1(7) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(9) . . ?
C2 C1 H1 119.5 . . ?
N2 C2 C3 106.3(12) . . ?
C1 C2 N2 115.7(7) . . ?
C1 C2 C3 138.0(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 C2 107.2(9) . . ?
C4 C3 H3 126.4 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.5(11) . . ?
C5 C4 H4 125.7 . . ?
N2 C5 C4 106.3(11) . . ?
N2 C5 C6 123.3(7) . . ?
C4 C5 C6 129.8(12) . . ?
C5 C6 C8 107.3(8) . . ?
C5 C6 C9 111.3(15) . . ?
C7 C6 C5 112.1(9) . . ?
C7 C6 C8 110.6(17) . . ?
C7 C6 C9 112.0(7) . . ?
C8 C6 C9 103.1(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 119.3(8) . . ?
N3 C9 C10 108.7(8) . . ?
C10 C9 C6 131.4(12) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 C9 107.0(12) . . ?
C11 C10 H10 126.5 . . ?
C10 C11 H11 126.2 . . ?
C10 C11 C12 107.6(9) . . ?
C12 C11 H11 126.2 . . ?
N3 C12 C11 107.4(10) . . ?
N3 C12 C13 112.3(8) . . ?
C11 C12 C13 140.3(7) . . ?
N4 C13 C12 116.1(7) . . ?
N4 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
N4 C14 C21 114.3(10) . . ?
C15 C14 N4 123.0(7) . . ?
C15 C14 C21 122.7(10) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 C18 119.8(16) . . ?
C18 C16 C17 119.5(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 119.8(16) . . ?
C20 C18 C16 117.1(16) . . ?
C20 C18 C19 123.1(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 118.7 . . ?
C21 C20 C18 122.5(8) . . ?
C21 C20 H20 118.7 . . ?
C14 C21 N8 120.7(10) . . ?
C20 C21 N8 121.6(8) . . ?
C20 C21 C14 117.6(12) . . ?
N8 C22 H22 119.9 . . ?
N8 C22 C23 120.3(8) . . ?
C23 C22 H22 119.9 . . ?
N7 C23 C24 106.7(11) . . ?
C22 C23 N7 115.1(13) . . ?
C22 C23 C24 137.3(8) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 C23 107.6(13) . . ?
C25 C24 H24 126.2 . . ?
C24 C25 H25 125.5 . . ?
C26 C25 C24 109.0(17) . . ?
C26 C25 H25 125.5 . . ?
N7 C26 C27 116.7(12) . . ?
C25 C26 N7 107.8(8) . . ?
C25 C26 C27 135.1(14) . . ?
C26 C27 C28 105.9(6) . . ?
C26 C27 C29 110.1(13) . . ?
C29 C27 C28 113.0(12) . . ?
C30 C27 C26 113.0(11) . . ?
C30 C27 C28 104.8(13) . . ?
C30 C27 C29 110.0(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 119.0(8) . . ?
N6 C30 C31 104.1(13) . . ?
C31 C30 C27 136.3(14) . . ?
C30 C31 H31 124.3 . . ?
C32 C31 C30 111.4(15) . . ?
C32 C31 H31 124.3 . . ?
C31 C32 H32 127.3 . . ?
C31 C32 C33 105.5(11) . . ?
C33 C32 H32 127.3 . . ?
N6 C33 C34 113.2(8) . . ?
C32 C33 N6 108.7(13) . . ?
C32 C33 C34 137.8(13) . . ?
N5 C34 C33 116.3(12) . . ?
N5 C34 H34 121.9 . . ?
C33 C34 H34 121.9 . . ?
C36 C35 N5 111.7(10) . . ?
C42 C35 N5 122.5(8) . . ?
C42 C35 C36 125.2(11) . . ?
N1 C36 C35 123.2(10) . . ?
N1 C36 C37 123.6(8) . . ?
C35 C36 C37 113.2(10) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 C36 123.6(8) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C39 121.1(9) . . ?
C37 C38 C40 119.7(16) . . ?
C40 C38 C39 119.2(16) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C38 123.3(16) . . ?
C41 C40 C42 121.4(9) . . ?
C42 C40 C38 115.3(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C40 122.9(8) . . ?
C35 C42 H42 118.5 . . ?
C40 C42 H42 118.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_6p90GPa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.403 Why?  
RESPONSE: Detector shading from the body of the DAC
;
_vrf_PLAT201_6p90GPa             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: non-Cu atoms were modelled isotropically to improve the data to 
parameter ratio
;
_vrf_PLAT413_6p90GPa             
;
PROBLEM: Short Inter XH3 .. XHn     H29C     ..H42      .       1.86 Ang.  
RESPONSE: This is a HP structure
;
_vrf_PLAT341_6p90GPa             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02005 Ang.  
RESPONSE: This is a HP dataset with low completeness
;
_vrf_PLAT411_6p90GPa             
;
PROBLEM: Short Inter H...H Contact  H4       ..H37      .       1.88 Ang.  
RESPONSE:  This is a HP structure
;
_vrf_PLAT911_6p90GPa             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       2341 Report
RESPONSE: Detector shading from the body of the DAC
;
####################################################################### 
# 
# 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_8p13GPa
_database_code_depnum_ccdc_archive 'CCDC 1972733'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C42 H40 Cu2 N8), 3.5(Ne)'
_chemical_formula_sum            'C42 H40 Cu2 N8 Ne3.50'
_chemical_formula_weight         854.53
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ne Ne 0.0113 0.0076 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.811(7)
_cell_length_b                   9.0709(19)
_cell_length_c                   25.766(5)
_cell_angle_alpha                90
_cell_angle_beta                 83.532(7)
_cell_angle_gamma                90
_cell_volume                     5530(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.918
_cell_measurement_theta_min      2.412
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.1868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1443 before and 0.0970 after correction. 
The Ratio of minimum to maximum transmission is 0.2510. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.404
_diffrn_reflns_Laue_measured_fraction_max 0.401
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10611
_diffrn_reflns_point_group_measured_fraction_full 0.404
_diffrn_reflns_point_group_measured_fraction_max 0.401
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.068
_diffrn_reflns_theta_min         1.746
_diffrn_ambient_temperature      298(2)
_diffrn_ambient_pressure         8.13 #GPa
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.404
_diffrn_measured_fraction_theta_max 0.401
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1285
_reflns_number_total             2272
_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 V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2272
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ne1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_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
Cu1 Cu 0.75298(11) 0.35031(10) 0.67540(5) 0.0334(15) Uani 1 1 d D U . . .
Cu2 Cu 0.73559(12) 0.57718(10) 0.58048(5) 0.0344(16) Uani 1 1 d D U . . .
N1 N 0.6845(5) 0.4992(6) 0.6763(3) 0.0335(18) Uiso 1 1 d D U . . .
N2 N 0.7900(6) 0.5216(7) 0.6967(3) 0.041(2) Uiso 1 1 d D U . . .
N3 N 0.8184(5) 0.2439(6) 0.6891(3) 0.0329(18) Uiso 1 1 d D U . . .
N4 N 0.7296(5) 0.1554(6) 0.6550(3) 0.0293(17) Uiso 1 1 d D U . . .
N5 N 0.6596(5) 0.6685(6) 0.5951(3) 0.0293(18) Uiso 1 1 d D U . . .
N6 N 0.7560(5) 0.7746(6) 0.5651(3) 0.0316(18) Uiso 1 1 d D U . . .
N7 N 0.8145(5) 0.5284(7) 0.5678(3) 0.0331(19) Uiso 1 1 d D U . . .
N8 N 0.7265(5) 0.3564(6) 0.5777(3) 0.0332(18) Uiso 1 1 d D U . . .
C1 C 0.7024(7) 0.6301(8) 0.6898(4) 0.036(2) Uiso 1 1 d D U . . .
H1 H 0.6794 0.7126 0.6885 0.043 Uiso 1 1 calc R . . . .
C2 C 0.7551(7) 0.6425(7) 0.7056(4) 0.030(2) Uiso 1 1 d D U . . .
C3 C 0.7869(9) 0.7472(8) 0.7270(4) 0.030(2) Uiso 1 1 d . U . . .
H3 H 0.7757 0.8436 0.7349 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8371(9) 0.6870(8) 0.7346(4) 0.031(2) Uiso 1 1 d . U . . .
H4 H 0.8660 0.7337 0.7497 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8383(6) 0.5426(7) 0.7159(4) 0.027(2) Uiso 1 1 d D U . . .
C6 C 0.8889(9) 0.4359(7) 0.7049(4) 0.027(2) Uiso 1 1 d . U . . .
C7 C 0.9301(10) 0.4611(9) 0.7415(5) 0.038(2) Uiso 1 1 d . U . . .
H7A H 0.9335 0.5650 0.7474 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.9661 0.4224 0.7272 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.9180 0.4125 0.7739 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.9105(10) 0.4507(9) 0.6508(4) 0.039(2) Uiso 1 1 d . U . . .
H8A H 0.8797 0.4479 0.6297 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.9361 0.3712 0.6409 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.9301 0.5429 0.6455 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.8647(6) 0.2754(7) 0.7098(4) 0.030(2) Uiso 1 1 d D U . . .
C10 C 0.8908(9) 0.1461(8) 0.7236(4) 0.034(2) Uiso 1 1 d . U . . .
H10 H 0.9239 0.1379 0.7395 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8574(9) 0.0325(8) 0.7088(4) 0.028(2) Uiso 1 1 d . U . . .
H11 H 0.8645 -0.0675 0.7126 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8119(7) 0.0906(7) 0.6874(4) 0.030(2) Uiso 1 1 d D U . . .
C13 C 0.7630(7) 0.0504(7) 0.6651(4) 0.027(2) Uiso 1 1 d D U . . .
H13 H 0.7552 -0.0475 0.6580 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6804(6) 0.1485(8) 0.6303(4) 0.030(2) Uiso 1 1 d D U . . .
C15 C 0.6406(9) 0.0602(8) 0.6427(4) 0.028(2) Uiso 1 1 d . U . . .
H15 H 0.6445 -0.0139 0.6670 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5922(10) 0.0734(9) 0.6207(5) 0.041(3) Uiso 1 1 d . U . . .
C17 C 0.5459(12) -0.0295(11) 0.6369(5) 0.064(3) Uiso 1 1 d . U . . .
H17A H 0.5609 -0.1168 0.6512 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.5270 -0.0556 0.6072 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.5195 0.0164 0.6628 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.5839(10) 0.1886(9) 0.5870(4) 0.039(2) Uiso 1 1 d . U . . .
C19 C 0.5297(11) 0.2069(10) 0.5649(5) 0.056(3) Uiso 1 1 d . U . . .
H19A H 0.5240 0.1247 0.5426 0.083 Uiso 1 1 calc GR . . . .
H19B H 0.5306 0.2964 0.5450 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.4994 0.2113 0.5927 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.6308(10) 0.2807(8) 0.5714(4) 0.037(2) Uiso 1 1 d . U . . .
H20 H 0.6277 0.3532 0.5463 0.044 Uiso 1 1 calc R . . . .
C21 C 0.6786(6) 0.2652(7) 0.5919(3) 0.0237(19) Uiso 1 1 d D U . . .
C22 C 0.7761(6) 0.2952(8) 0.5671(3) 0.027(2) Uiso 1 1 d D U . . .
H22 H 0.7795 0.1931 0.5661 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8233(8) 0.3821(7) 0.5575(4) 0.028(2) Uiso 1 1 d D U . . .
C24 C 0.8769(12) 0.3698(9) 0.5323(5) 0.036(2) Uiso 1 1 d . U . . .
H24 H 0.8952 0.2820 0.5223 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8994(9) 0.5105(8) 0.5243(4) 0.036(2) Uiso 1 1 d . U . . .
H25 H 0.9348 0.5351 0.5076 0.043 Uiso 1 1 calc R . . . .
C26 C 0.8593(6) 0.6040(8) 0.5456(3) 0.029(2) Uiso 1 1 d D U . . .
C27 C 0.8569(9) 0.7689(8) 0.5553(4) 0.031(2) Uiso 1 1 d . U . . .
C28 C 0.8619(11) 0.7883(8) 0.6119(4) 0.033(2) Uiso 1 1 d . U . . .
H28A H 0.8291 0.7479 0.6320 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.8648 0.8914 0.6196 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.8951 0.7381 0.6207 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.9075(10) 0.8377(8) 0.5204(4) 0.038(2) Uiso 1 1 d . U . . .
H29A H 0.9417 0.7874 0.5263 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.9107 0.9402 0.5289 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.9015 0.8280 0.4843 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.8045(6) 0.8337(8) 0.5436(3) 0.032(2) Uiso 1 1 d D U . . .
C31 C 0.7895(11) 0.9693(9) 0.5224(4) 0.032(2) Uiso 1 1 d . U . . .
H31 H 0.8145 1.0373 0.5055 0.038 Uiso 1 1 calc R . . . .
C32 C 0.7351(10) 0.9837(8) 0.5303(4) 0.024(2) Uiso 1 1 d . U . . .
H32 H 0.7153 1.0653 0.5202 0.029 Uiso 1 1 calc R . . . .
C33 C 0.7098(7) 0.8596(8) 0.5561(4) 0.028(2) Uiso 1 1 d D U . . .
C34 C 0.6602(7) 0.8017(7) 0.5741(3) 0.0257(19) Uiso 1 1 d D U . . .
H34 H 0.6268 0.8533 0.5721 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6142(6) 0.5950(8) 0.6221(3) 0.031(2) Uiso 1 1 d D U . . .
C36 C 0.6288(6) 0.4995(8) 0.6610(4) 0.031(2) Uiso 1 1 d D U . . .
C37 C 0.5890(10) 0.4100(8) 0.6806(4) 0.032(2) Uiso 1 1 d . U . . .
H37 H 0.5980 0.3406 0.7049 0.039 Uiso 1 1 calc R . . . .
C38 C 0.5342(10) 0.4121(8) 0.6674(4) 0.037(2) Uiso 1 1 d . U . . .
C39 C 0.4902(11) 0.3114(10) 0.6900(5) 0.047(3) Uiso 1 1 d . U . . .
H39A H 0.5071 0.2332 0.7080 0.070 Uiso 1 1 calc GR . . . .
H39B H 0.4706 0.2706 0.6627 0.070 Uiso 1 1 calc GR . . . .
H39C H 0.4639 0.3641 0.7142 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.5203(10) 0.5146(8) 0.6296(4) 0.032(2) Uiso 1 1 d . U . . .
C41 C 0.4649(11) 0.5358(10) 0.6142(5) 0.048(3) Uiso 1 1 d . U . . .
H41A H 0.4566 0.4574 0.5912 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.4635 0.6285 0.5964 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.4376 0.5356 0.6446 0.072 Uiso 1 1 calc GR . . . .
C42 C 0.5606(10) 0.6005(8) 0.6082(4) 0.034(2) Uiso 1 1 d . U . . .
H42 H 0.5525 0.6673 0.5827 0.041 Uiso 1 1 calc R . . . .
Ne1 Ne 1.0000 1.0000 0.5000 0.160(5) Uiso 1 2 d . U P . .
Ne2 Ne 0.9933(5) 0.3222(5) 0.5461(2) 0.0596(15) Uiso 1 1 d . U . . .
Ne3 Ne 0.3646(5) 0.6194(4) 0.5889(2) 0.0532(13) Uiso 1 1 d . U . . .
Ne4 Ne 0.5161(5) -0.2866(5) 0.7027(2) 0.0666(15) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.115(10) . ?
Cu1 N2 1.898(8) . ?
Cu1 N3 1.900(10) . ?
Cu1 N4 1.945(6) . ?
Cu2 N5 1.987(11) . ?
Cu2 N6 1.886(7) . ?
Cu2 N7 1.921(12) . ?
Cu2 N8 2.017(6) . ?
N1 C1 1.320(10) . ?
N1 C36 1.425(13) . ?
N2 C2 1.379(12) . ?
N2 C5 1.316(13) . ?
N3 C9 1.309(13) . ?
N3 C12 1.401(8) . ?
N4 C13 1.287(11) . ?
N4 C14 1.395(13) . ?
N5 C34 1.322(8) . ?
N5 C35 1.389(13) . ?
N6 C30 1.336(14) . ?
N6 C33 1.384(14) . ?
N7 C23 1.365(9) . ?
N7 C26 1.341(14) . ?
N8 C21 1.423(14) . ?
N8 C22 1.306(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.37(2) . ?
C2 C3 1.369(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(10) . ?
C5 C6 1.55(2) . ?
C6 C7 1.452(19) . ?
C6 C8 1.438(19) . ?
C6 C9 1.566(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) . ?
C12 C13 1.402(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.25(2) . ?
C14 C21 1.452(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(3) . ?
C16 C17 1.47(3) . ?
C16 C18 1.386(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.48(3) . ?
C18 C20 1.42(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.32(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C23 C24 1.37(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.35(2) . ?
C26 C27 1.516(10) . ?
C27 C28 1.487(12) . ?
C27 C29 1.55(3) . ?
C27 C30 1.44(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.408(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.30(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.407(18) . ?
C33 C34 1.33(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(11) . ?
C35 C42 1.36(2) . ?
C36 C37 1.31(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.39(3) . ?
C38 C39 1.46(3) . ?
C38 C40 1.411(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.43(3) . ?
C40 C42 1.31(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.7(4) . . ?
N2 Cu1 N3 86.8(4) . . ?
N2 Cu1 N4 168.4(5) . . ?
N3 Cu1 N1 165.9(3) . . ?
N3 Cu1 N4 81.6(3) . . ?
N4 Cu1 N1 109.9(4) . . ?
N5 Cu2 N8 108.8(5) . . ?
N6 Cu2 N5 81.5(4) . . ?
N6 Cu2 N7 87.6(4) . . ?
N6 Cu2 N8 164.1(4) . . ?
N7 Cu2 N5 168.5(3) . . ?
N7 Cu2 N8 82.7(4) . . ?
C1 N1 Cu1 107.8(9) . . ?
C1 N1 C36 114.1(9) . . ?
C36 N1 Cu1 137.6(5) . . ?
C2 N2 Cu1 114.1(8) . . ?
C5 N2 Cu1 132.9(6) . . ?
C5 N2 C2 111.0(7) . . ?
C9 N3 Cu1 135.3(5) . . ?
C9 N3 C12 109.3(8) . . ?
C12 N3 Cu1 113.7(9) . . ?
C13 N4 Cu1 114.5(7) . . ?
C13 N4 C14 129.1(7) . . ?
C14 N4 Cu1 116.4(5) . . ?
C34 N5 Cu2 109.6(10) . . ?
C34 N5 C35 128.0(11) . . ?
C35 N5 Cu2 122.4(5) . . ?
C30 N6 Cu2 131.2(8) . . ?
C30 N6 C33 111.9(7) . . ?
C33 N6 Cu2 111.9(8) . . ?
C23 N7 Cu2 112.5(10) . . ?
C26 N7 Cu2 132.1(6) . . ?
C26 N7 C23 108.5(11) . . ?
C21 N8 Cu2 130.9(8) . . ?
C22 N8 Cu2 109.3(8) . . ?
C22 N8 C21 119.2(7) . . ?
N1 C1 H1 120.5 . . ?
N1 C1 C2 119.1(10) . . ?
C2 C1 H1 120.5 . . ?
C1 C2 N2 116.2(7) . . ?
C1 C2 C3 138.2(11) . . ?
C3 C2 N2 105.6(12) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.5(9) . . ?
C4 C3 H3 125.8 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(13) . . ?
C5 C4 H4 125.8 . . ?
N2 C5 C4 106.3(11) . . ?
N2 C5 C6 122.5(7) . . ?
C4 C5 C6 129.5(13) . . ?
C5 C6 C9 107.1(14) . . ?
C7 C6 C5 110.6(9) . . ?
C7 C6 C9 111.3(7) . . ?
C8 C6 C5 107.7(9) . . ?
C8 C6 C7 114.9(18) . . ?
C8 C6 C9 104.7(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 119.3(8) . . ?
N3 C9 C10 110.0(9) . . ?
C10 C9 C6 129.2(13) . . ?
C9 C10 H10 127.2 . . ?
C11 C10 C9 105.6(13) . . ?
C11 C10 H10 127.2 . . ?
C10 C11 H11 125.4 . . ?
C12 C11 C10 109.3(8) . . ?
C12 C11 H11 125.4 . . ?
N3 C12 C13 111.8(9) . . ?
C11 C12 N3 105.8(10) . . ?
C11 C12 C13 142.4(7) . . ?
N4 C13 C12 116.9(7) . . ?
N4 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
N4 C14 C21 111.7(10) . . ?
C15 C14 N4 124.0(8) . . ?
C15 C14 C21 124.1(11) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(9) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 118.3(10) . . ?
C15 C16 C18 121.3(17) . . ?
C18 C16 C17 120.2(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 121.2(17) . . ?
C16 C18 C20 117.4(18) . . ?
C20 C18 C19 121.3(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 119.6 . . ?
C21 C20 C18 120.8(9) . . ?
C21 C20 H20 119.6 . . ?
N8 C21 C14 120.9(10) . . ?
C20 C21 N8 122.6(9) . . ?
C20 C21 C14 116.5(12) . . ?
N8 C22 H22 120.1 . . ?
N8 C22 C23 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
N7 C23 C22 114.8(14) . . ?
N7 C23 C24 106.6(12) . . ?
C24 C23 C22 137.7(9) . . ?
C23 C24 H24 125.7 . . ?
C23 C24 C25 108.5(13) . . ?
C25 C24 H24 125.7 . . ?
C24 C25 H25 127.0 . . ?
C26 C25 C24 105.9(17) . . ?
C26 C25 H25 127.0 . . ?
N7 C26 C25 110.2(9) . . ?
N7 C26 C27 114.9(12) . . ?
C25 C26 C27 134.4(14) . . ?
C26 C27 C29 106.8(13) . . ?
C28 C27 C26 105.8(6) . . ?
C28 C27 C29 112.3(15) . . ?
C30 C27 C26 112.6(11) . . ?
C30 C27 C28 108.9(15) . . ?
C30 C27 C29 110.3(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 118.5(8) . . ?
N6 C30 C31 105.5(15) . . ?
C31 C30 C27 134.5(15) . . ?
C30 C31 H31 125.7 . . ?
C32 C31 C30 108.7(16) . . ?
C32 C31 H31 125.7 . . ?
C31 C32 H32 124.4 . . ?
C31 C32 C33 111.1(11) . . ?
C33 C32 H32 124.4 . . ?
N6 C33 C32 102.7(13) . . ?
C34 C33 N6 114.4(8) . . ?
C34 C33 C32 142.9(14) . . ?
N5 C34 C33 118.2(13) . . ?
N5 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
N5 C35 C36 114.5(11) . . ?
C42 C35 N5 123.3(9) . . ?
C42 C35 C36 121.8(11) . . ?
C35 C36 N1 120.9(10) . . ?
C37 C36 N1 123.4(9) . . ?
C37 C36 C35 115.7(12) . . ?
C36 C37 H37 118.0 . . ?
C36 C37 C38 124.0(9) . . ?
C38 C37 H37 118.0 . . ?
C37 C38 C39 123.1(10) . . ?
C37 C38 C40 118.5(17) . . ?
C40 C38 C39 118.4(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 124.9(18) . . ?
C42 C40 C38 117.8(19) . . ?
C42 C40 C41 117.2(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 119.0 . . ?
C40 C42 C35 122.0(10) . . ?
C40 C42 H42 119.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_8p13GPa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.404 Why?  
RESPONSE: Detector shading from the body of the DAC
;
_vrf_PLAT201_8p13GPa             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: non-Cu atoms were modelled isotropically to improve the data to 
parameter ratio
;
_vrf_PLAT341_8p13GPa             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02122 Ang.  
RESPONSE: This is a HP dataset with low completeness
;
_vrf_PLAT411_8p13GPa             
;
PROBLEM: Short Inter H...H Contact  H4       ..H37      .       1.81 Ang.  
RESPONSE: This is a HP structure
;
_vrf_PLAT413_8p13GPa             
;
PROBLEM: Short Inter XH3 .. XHn     H29C     ..H42      .       1.94 Ang.  
RESPONSE: This is a HP structure
;
_vrf_PLAT911_8p13GPa             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       2147 Report
RESPONSE: Detector shading from DAC
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3p46GPa
_database_code_depnum_ccdc_archive 'CCDC 1972728'
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu2 N8'
_chemical_formula_sum            'C42 H40 Cu2 N8'
_chemical_formula_weight         783.90
_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 0.0009 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3009 0.6654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0015 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.281(3)
_cell_length_b                   9.4519(6)
_cell_length_c                   26.2355(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.553(2)
_cell_angle_gamma                90
_cell_volume                     6018.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8508
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.048
_cell_measurement_theta_min      3.008
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0903 before and 0.0524 after correction. 
The Ratio of minimum to maximum transmission is 0.8323. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.395
_diffrn_reflns_Laue_measured_fraction_max 0.386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12029
_diffrn_reflns_point_group_measured_fraction_full 0.395
_diffrn_reflns_point_group_measured_fraction_max 0.386
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.047
_diffrn_reflns_theta_min         1.613
_diffrn_ambient_temperature      298(2)
_diffrn_ambient_pressure         3.46 #GPa
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.395
_diffrn_measured_fraction_theta_max 0.386
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2374
_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 V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Mercury (Macrae, 2006)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0232(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.103
_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)+(0.0903P)²+5.8048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-N1
 2.631 with sigma of 0.02
 N3-N1
 3.985 with sigma of 0.02
 N3-N2
 2.621 with sigma of 0.02
 N4-N1
 3.339 with sigma of 0.02
 N4-N2
 3.864 with sigma of 0.02
 N4-N3
 2.541 with sigma of 0.02
 N6-N5
 2.54 with sigma of 0.02
 N7-N5
 3.875 with sigma of 0.02
 N7-N6
 2.623 with sigma of 0.02
 N8-N5
 3.29 with sigma of 0.02
 N8-N6
 3.908 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C1-N1
 1.315 with sigma of 0.02
 C1-Cu1
 2.801 with sigma of 0.02
 C36-N1
 1.425 with sigma of 0.02
 C36-Cu1
 3.267 with sigma of 0.02
 C36-C1
 2.33 with sigma of 0.02
 C2-N2
 1.359 with sigma of 0.02
 C2-Cu1
 2.771 with sigma of 0.02
 C5-N2
 1.338 with sigma of 0.02
 C5-Cu1
 2.993 with sigma of 0.02
 C5-C2
 2.209 with sigma of 0.02
 C9-N3
 1.335 with sigma of 0.02
 C9-Cu1
 3.013 with sigma of 0.02
 C12-N3
 1.372 with sigma of 0.02
 C12-Cu1
 2.787 with sigma of 0.02
 C12-C9
 2.209 with sigma of 0.02
 C13-N4
 1.295 with sigma of 0.02
 C13-Cu1
 2.77 with sigma of 0.02
 C14-N4
 1.41 with sigma of 0.02
 C14-Cu1
 2.962 with sigma of 0.02
 C14-C13
 2.406 with sigma of 0.02
 C34-N5
 1.309 with sigma of 0.02
 C34-Cu2
 2.756 with sigma of 0.02
 C35-N5
 1.414 with sigma of 0.02
 C35-Cu2
 3.03 with sigma of 0.02
 C35-C34
 2.404 with sigma of 0.02
 C30-N6
 1.34 with sigma of 0.02
 C30-Cu2
 2.989 with sigma of 0.02
 C33-N6
 1.377 with sigma of 0.02
 C33-Cu2
 2.759 with sigma of 0.02
 C33-C30
 2.217 with sigma of 0.02
 C23-N7
 1.373 with sigma of 0.02
 C23-Cu2
 2.771 with sigma of 0.02
 C26-N7
 1.343 with sigma of 0.02
 C26-Cu2
 3 with sigma of 0.02
 C26-C23
 2.216 with sigma of 0.02
 C21-N8
 1.432 with sigma of 0.02
 C21-Cu2
 3.182 with sigma of 0.02
 C22-N8
 1.312 with sigma of 0.02
 C22-Cu2
 2.771 with sigma of 0.02
 C22-C21
 2.36 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15), C20(H20),
 C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C37(H37), C42(H42)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.75579(6) 0.35790(5) 0.68481(2) 0.0295(9) Uani 1 1 d D U . . .
Cu2 Cu 0.74003(6) 0.59236(5) 0.58306(2) 0.0283(9) Uani 1 1 d D U . . .
N1 N 0.6939(3) 0.5162(3) 0.68229(12) 0.0263(8) Uiso 1 1 d D U . . .
N2 N 0.7976(4) 0.5089(4) 0.71311(14) 0.0313(9) Uiso 1 1 d D U . . .
N3 N 0.8207(4) 0.2455(3) 0.69388(13) 0.0278(8) Uiso 1 1 d D U . . .
N4 N 0.7271(3) 0.1775(3) 0.65696(12) 0.0252(8) Uiso 1 1 d D U . . .
N5 N 0.6709(3) 0.6912(3) 0.60003(12) 0.0279(8) Uiso 1 1 d D U . . .
N6 N 0.7604(4) 0.7793(4) 0.56533(14) 0.0333(9) Uiso 1 1 d D U . . .
N7 N 0.8143(4) 0.5400(3) 0.57087(13) 0.0296(9) Uiso 1 1 d D U . . .
N8 N 0.7283(3) 0.3802(4) 0.58311(13) 0.0281(8) Uiso 1 1 d D U . . .
C1 C 0.7176(5) 0.6353(4) 0.69890(16) 0.0254(9) Uiso 1 1 d D U . . .
H1 H 0.6975 0.7190 0.6988 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7702(5) 0.6355(4) 0.71567(16) 0.0266(9) Uiso 1 1 d D U . . .
C3 C 0.8091(5) 0.7382(4) 0.73209(15) 0.0286(9) Uiso 1 1 d . U . . .
H3 H 0.8022 0.8338 0.7374 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8590(5) 0.6704(4) 0.73872(16) 0.0344(11) Uiso 1 1 d . U . . .
H4 H 0.8922 0.7114 0.7492 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8497(4) 0.5258(4) 0.72646(16) 0.0280(10) Uiso 1 1 d D U . . .
C6 C 0.8945(5) 0.4134(4) 0.72329(15) 0.0293(10) Uiso 1 1 d . U . . .
C7 C 0.9299(6) 0.4066(5) 0.77261(18) 0.0373(11) Uiso 1 1 d . U . . .
H7A H 0.9452 0.4984 0.7799 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.9592 0.3398 0.7685 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.9075 0.3775 0.8003 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.9305(6) 0.4519(5) 0.67846(17) 0.0367(11) Uiso 1 1 d . U . . .
H8A H 0.9077 0.4623 0.6482 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.9570 0.3782 0.6734 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.9493 0.5393 0.6856 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.8708(4) 0.2673(4) 0.71342(14) 0.0265(9) Uiso 1 1 d D U . . .
C10 C 0.8990(5) 0.1368(4) 0.71859(17) 0.0335(11) Uiso 1 1 d . U . . .
H10 H 0.9347 0.1219 0.7312 0.040 Uiso 1 1 calc R . . . .
C11 C 0.8609(5) 0.0336(4) 0.70031(15) 0.0277(9) Uiso 1 1 d . U . . .
H11 H 0.8673 -0.0633 0.6986 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8123(4) 0.1020(4) 0.68532(15) 0.0251(9) Uiso 1 1 d D U . . .
C13 C 0.7613(4) 0.0712(4) 0.66281(14) 0.0253(9) Uiso 1 1 d D U . . .
H13 H 0.7520 -0.0199 0.6524 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6791(4) 0.1861(4) 0.62558(14) 0.0240(9) Uiso 1 1 d D U . . .
C15 C 0.6326(5) 0.1050(4) 0.62925(15) 0.0262(9) Uiso 1 1 d . U . . .
H15 H 0.6326 0.0306 0.6524 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5859(5) 0.1299(4) 0.59982(15) 0.0280(10) Uiso 1 1 d . U . . .
C17 C 0.5378(6) 0.0344(5) 0.60093(17) 0.0392(12) Uiso 1 1 d . U . . .
H17A H 0.5308 -0.0037 0.5675 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.5062 0.0864 0.6116 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.5453 -0.0414 0.6245 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.5857(5) 0.2497(4) 0.56729(15) 0.0287(10) Uiso 1 1 d . U . . .
C19 C 0.5338(6) 0.2873(5) 0.53822(18) 0.0407(12) Uiso 1 1 d . U . . .
H19A H 0.5242 0.2120 0.5151 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.5393 0.3729 0.5194 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.5045 0.3010 0.5616 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.6323(5) 0.3303(4) 0.56333(15) 0.0259(9) Uiso 1 1 d . U . . .
H20 H 0.6314 0.4087 0.5419 0.031 Uiso 1 1 calc R . . . .
C21 C 0.6799(4) 0.2990(4) 0.58973(14) 0.0238(9) Uiso 1 1 d D U . . .
C22 C 0.7761(4) 0.3161(4) 0.57507(15) 0.0280(10) Uiso 1 1 d D U . . .
H22 H 0.7783 0.2179 0.5751 0.034 Uiso 1 1 calc R . . . .
C23 C 0.8225(5) 0.3962(4) 0.56665(16) 0.0306(10) Uiso 1 1 d D U . . .
C24 C 0.8732(6) 0.3730(5) 0.54552(17) 0.0349(11) Uiso 1 1 d . U . . .
H24 H 0.8894 0.2856 0.5396 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8957(6) 0.5066(5) 0.53466(17) 0.0391(12) Uiso 1 1 d . U . . .
H25 H 0.9293 0.5248 0.5197 0.047 Uiso 1 1 calc R . . . .
C26 C 0.8573(4) 0.6067(4) 0.55087(16) 0.0294(10) Uiso 1 1 d D U . . .
C27 C 0.8598(5) 0.7684(4) 0.55366(15) 0.0295(10) Uiso 1 1 d . U . . .
C28 C 0.8797(6) 0.7970(5) 0.60903(17) 0.0380(12) Uiso 1 1 d . U . . .
H28A H 0.8546 0.7548 0.6322 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.8813 0.8973 0.6149 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.9157 0.7569 0.6145 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.9000(6) 0.8300(5) 0.51596(18) 0.0402(12) Uiso 1 1 d . U . . .
H29A H 0.9325 0.7722 0.5154 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.9099 0.9244 0.5262 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.8830 0.8323 0.4825 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.8052(4) 0.8376(4) 0.54745(15) 0.0284(10) Uiso 1 1 d D U . . .
C31 C 0.7898(6) 0.9756(4) 0.52923(16) 0.0280(10) Uiso 1 1 d . U . . .
H31 H 0.8134 1.0410 0.5148 0.034 Uiso 1 1 calc R . . . .
C32 C 0.7350(6) 0.9952(4) 0.53653(16) 0.0275(10) Uiso 1 1 d . U . . .
H32 H 0.7143 1.0753 0.5283 0.033 Uiso 1 1 calc R . . . .
C33 C 0.7159(4) 0.8697(4) 0.55908(15) 0.0266(9) Uiso 1 1 d D U . . .
C34 C 0.6674(4) 0.8187(4) 0.57947(14) 0.0263(9) Uiso 1 1 d D U . . .
H34 H 0.6348 0.8706 0.5787 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6254(4) 0.6282(4) 0.62386(16) 0.0252(9) Uiso 1 1 d D U . . .
C36 C 0.6403(4) 0.5281(4) 0.66268(15) 0.0254(9) Uiso 1 1 d D U . . .
C37 C 0.5964(5) 0.4451(4) 0.67995(16) 0.0272(9) Uiso 1 1 d . U . . .
H37 H 0.6046 0.3747 0.7037 0.033 Uiso 1 1 calc R . . . .
C38 C 0.5413(5) 0.4606(4) 0.66406(16) 0.0278(9) Uiso 1 1 d . U . . .
C39 C 0.4999(7) 0.3587(5) 0.6820(2) 0.0466(13) Uiso 1 1 d . U . . .
H39A H 0.4864 0.3029 0.6538 0.070 Uiso 1 1 calc GR . . . .
H39B H 0.4699 0.4092 0.6966 0.070 Uiso 1 1 calc GR . . . .
H39C H 0.5166 0.2977 0.7073 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.5286(5) 0.5711(4) 0.62840(16) 0.0279(9) Uiso 1 1 d . U . . .
C41 C 0.4710(6) 0.5988(5) 0.60958(19) 0.0381(11) Uiso 1 1 d . U . . .
H41A H 0.4619 0.5352 0.5821 0.057 Uiso 1 1 calc GR . . . .
H41B H 0.4680 0.6946 0.5977 0.057 Uiso 1 1 calc GR . . . .
H41C H 0.4460 0.5843 0.6368 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.5704(5) 0.6487(4) 0.60952(16) 0.0262(9) Uiso 1 1 d . U . . .
H42 H 0.5619 0.7191 0.5858 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.121(6) . ?
Cu1 N2 1.891(6) . ?
Cu1 N3 1.911(7) . ?
Cu1 N4 1.975(4) . ?
Cu2 N5 1.983(7) . ?
Cu2 N6 1.896(4) . ?
Cu2 N7 1.906(8) . ?
Cu2 N8 2.025(4) . ?
N1 C1 1.333(7) . ?
N1 C36 1.391(11) . ?
N2 C2 1.372(8) . ?
N2 C5 1.314(12) . ?
N3 C9 1.322(11) . ?
N3 C12 1.390(5) . ?
N4 C13 1.309(8) . ?
N4 C14 1.411(9) . ?
N5 C34 1.322(5) . ?
N5 C35 1.415(10) . ?
N6 C30 1.317(10) . ?
N6 C33 1.384(10) . ?
N7 C23 1.378(5) . ?
N7 C26 1.337(10) . ?
N8 C21 1.418(10) . ?
N8 C22 1.332(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.338(14) . ?
C2 C3 1.413(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.421(6) . ?
C5 C6 1.524(12) . ?
C6 C7 1.535(11) . ?
C6 C8 1.527(11) . ?
C6 C9 1.517(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.415(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(15) . ?
C12 C13 1.387(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(14) . ?
C14 C21 1.423(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(14) . ?
C16 C17 1.477(15) . ?
C16 C18 1.418(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.498(16) . ?
C18 C20 1.370(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(13) . ?
C23 C24 1.382(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.408(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(12) . ?
C26 C27 1.531(5) . ?
C27 C28 1.543(8) . ?
C27 C29 1.525(13) . ?
C27 C30 1.483(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.435(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.410(8) . ?
C33 C34 1.394(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.430(6) . ?
C35 C42 1.389(15) . ?
C36 C37 1.409(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.397(17) . ?
C38 C39 1.478(15) . ?
C38 C40 1.431(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.493(18) . ?
C40 C42 1.358(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.5(3) . . ?
N2 Cu1 N3 86.5(3) . . ?
N2 Cu1 N4 167.7(3) . . ?
N3 Cu1 N1 168.0(2) . . ?
N3 Cu1 N4 81.2(2) . . ?
N4 Cu1 N1 110.8(3) . . ?
N5 Cu2 N8 110.3(3) . . ?
N6 Cu2 N5 81.0(3) . . ?
N6 Cu2 N7 86.9(3) . . ?
N6 Cu2 N8 163.8(2) . . ?
N7 Cu2 N5 166.2(2) . . ?
N7 Cu2 N8 82.9(3) . . ?
C1 N1 Cu1 106.6(6) . . ?
C1 N1 C36 116.4(5) . . ?
C36 N1 Cu1 136.4(3) . . ?
C2 N2 Cu1 114.9(6) . . ?
C5 N2 Cu1 134.3(4) . . ?
C5 N2 C2 110.3(5) . . ?
C9 N3 Cu1 135.1(3) . . ?
C9 N3 C12 110.2(6) . . ?
C12 N3 Cu1 113.9(6) . . ?
C13 N4 Cu1 113.8(5) . . ?
C13 N4 C14 128.6(4) . . ?
C14 N4 Cu1 116.3(3) . . ?
C34 N5 Cu2 112.5(6) . . ?
C34 N5 C35 121.4(7) . . ?
C35 N5 Cu2 125.2(3) . . ?
C30 N6 Cu2 134.5(5) . . ?
C30 N6 C33 110.4(4) . . ?
C33 N6 Cu2 113.4(5) . . ?
C23 N7 Cu2 114.1(6) . . ?
C26 N7 Cu2 134.0(4) . . ?
C26 N7 C23 108.6(7) . . ?
C21 N8 Cu2 130.7(5) . . ?
C22 N8 Cu2 109.1(5) . . ?
C22 N8 C21 120.2(4) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.6(6) . . ?
C2 C1 H1 119.7 . . ?
N2 C2 C3 107.0(8) . . ?
C1 C2 N2 116.2(6) . . ?
C1 C2 C3 136.4(6) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 C2 107.3(5) . . ?
C4 C3 H3 126.3 . . ?
C3 C4 H4 126.7 . . ?
C3 C4 C5 106.6(9) . . ?
C5 C4 H4 126.7 . . ?
N2 C5 C4 108.8(7) . . ?
N2 C5 C6 125.8(5) . . ?
C4 C5 C6 125.0(9) . . ?
C5 C6 C7 111.6(5) . . ?
C5 C6 C8 107.4(5) . . ?
C8 C6 C7 109.9(10) . . ?
C9 C6 C5 112.1(8) . . ?
C9 C6 C7 107.9(4) . . ?
C9 C6 C8 107.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 123.3(6) . . ?
N3 C9 C10 109.8(6) . . ?
C10 C9 C6 126.6(9) . . ?
C9 C10 H10 127.5 . . ?
C9 C10 C11 104.9(9) . . ?
C11 C10 H10 127.5 . . ?
C10 C11 H11 125.8 . . ?
C12 C11 C10 108.4(5) . . ?
C12 C11 H11 125.8 . . ?
N3 C12 C11 106.7(8) . . ?
C13 C12 N3 113.5(7) . . ?
C13 C12 C11 139.7(4) . . ?
N4 C13 C12 116.4(4) . . ?
N4 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
N4 C14 C21 113.8(6) . . ?
C15 C14 N4 126.6(4) . . ?
C15 C14 C21 119.4(7) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.3(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 121.6(5) . . ?
C15 C16 C18 117.7(9) . . ?
C18 C16 C17 120.6(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 119.0(9) . . ?
C20 C18 C16 119.9(9) . . ?
C20 C18 C19 121.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 118.9 . . ?
C21 C20 C18 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
N8 C21 C14 120.9(7) . . ?
C20 C21 N8 121.0(4) . . ?
C20 C21 C14 118.1(7) . . ?
N8 C22 H22 120.2 . . ?
N8 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
N7 C23 C22 114.2(8) . . ?
N7 C23 C24 108.7(7) . . ?
C22 C23 C24 135.8(5) . . ?
C23 C24 H24 126.4 . . ?
C23 C24 C25 107.1(7) . . ?
C25 C24 H24 126.4 . . ?
C24 C25 H25 126.9 . . ?
C26 C25 C24 106.1(10) . . ?
C26 C25 H25 126.9 . . ?
N7 C26 C25 109.5(5) . . ?
N7 C26 C27 118.8(7) . . ?
C25 C26 C27 131.4(8) . . ?
C26 C27 C28 103.4(4) . . ?
C29 C27 C26 112.1(6) . . ?
C29 C27 C28 110.7(9) . . ?
C30 C27 C26 113.6(8) . . ?
C30 C27 C28 106.4(7) . . ?
C30 C27 C29 110.3(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C27 121.3(4) . . ?
N6 C30 C31 106.8(8) . . ?
C31 C30 C27 131.4(9) . . ?
C30 C31 H31 125.6 . . ?
C32 C31 C30 108.9(8) . . ?
C32 C31 H31 125.6 . . ?
C31 C32 H32 126.9 . . ?
C31 C32 C33 106.1(7) . . ?
C33 C32 H32 126.9 . . ?
N6 C33 C32 107.8(9) . . ?
N6 C33 C34 114.0(4) . . ?
C34 C33 C32 138.0(8) . . ?
N5 C34 C33 115.3(8) . . ?
N5 C34 H34 122.4 . . ?
C33 C34 H34 122.4 . . ?
N5 C35 C36 114.0(8) . . ?
C42 C35 N5 125.2(4) . . ?
C42 C35 C36 120.5(7) . . ?
N1 C36 C35 122.2(7) . . ?
N1 C36 C37 123.0(5) . . ?
C37 C36 C35 114.7(8) . . ?
C36 C37 H37 117.5 . . ?
C38 C37 C36 124.9(5) . . ?
C38 C37 H37 117.5 . . ?
C37 C38 C39 119.3(6) . . ?
C37 C38 C40 117.4(9) . . ?
C40 C38 C39 123.2(10) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 121.8(9) . . ?
C42 C40 C38 118.9(10) . . ?
C42 C40 C41 119.2(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 118.4 . . ?
C40 C42 C35 123.2(5) . . ?
C40 C42 H42 118.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_3p46GPa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.395 Why?  
RESPONSE: Detector shading from the body of the DAC
;
_vrf_PLAT201_3p46GPa             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: non-Cu atoms were modelled isotropically to improve the data to 
parameter ratio
;
_vrf_PLAT411_3p46GPa             
;
PROBLEM: Short Inter H...H Contact  H4       ..H37      .       1.98 Ang.  
RESPONSE: This is a HP dataset
;
_vrf_PLAT911_3p46GPa             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        911 Report
RESPONSE: Detector shading from the body of the DAC
;
