# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mr_prp_pd2_autored
_database_code_depnum_ccdc_archive 'CCDC 2196178'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_audit_creation_date             2022-11-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N2 O2 Pd'
_chemical_formula_sum            'C40 H32 N2 O2 Pd'
_chemical_formula_weight         679.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4482(4)
_cell_length_b                   11.8734(5)
_cell_length_c                   12.9557(5)
_cell_angle_alpha                81.174(4)
_cell_angle_beta                 65.549(4)
_cell_angle_gamma                88.541(3)
_cell_volume                     1582.72(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.5860
_cell_measurement_theta_min      1.7340
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.737
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   1.00   10.00  72.70 -18.16  31.50    --   360
  2  ω    -76.15   6.85   1.00   10.00    --  -18.16  89.85-137.67   83
  3  ω    -76.15   6.85   1.00   10.00    --  -18.16  89.85  69.33   83
  4  ω   -122.88  23.12   1.00   10.00    --  -18.16 -59.25-135.92  146
  5  ω    -76.15   6.85   1.00   10.00    --  -18.16  89.85 -32.67   83
  6  ω   -122.88  23.12   1.00   10.00    --  -18.16 -59.25  71.08  146
  7  φ    -71.73  10.27   1.00   10.00  31.10 -18.16 -31.50    --    82
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4746
_reflns_number_total             5578
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.111
_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)+0.8791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1321
_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:
 C008(H008), C00A(H00A), C00D(H00D), C00G(H00G), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C010(H010), C012(H012), C013(H013), C014(H014), C015(H015)
2.b Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,
 H01K,H01L)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd01 Pd 0.69664(3) 0.46717(2) 0.45225(2) 0.03843(13) Uani 1 1 d . . . . .
O1 O 0.7566(3) 0.4664(2) 0.2812(2) 0.0438(7) Uani 1 1 d . . . . .
O O 0.8271(3) 0.5891(2) 0.4380(2) 0.0445(7) Uani 1 1 d . . . . .
N1 N 0.6465(3) 0.4656(3) 0.6155(3) 0.0368(7) Uani 1 1 d . . . . .
N N 0.5759(3) 0.3491(3) 0.4624(3) 0.0352(7) Uani 1 1 d . . . . .
C006 C 0.4078(3) 0.2702(3) 0.8659(3) 0.0369(8) Uani 1 1 d . . . . .
C007 C 0.5582(3) 0.4132(3) 0.7177(3) 0.0351(8) Uani 1 1 d . . . . .
C008 C 0.6720(4) 0.5433(4) 0.7545(3) 0.0437(9) Uani 1 1 d . . . . .
H008 H 0.702870 0.589479 0.792366 0.052 Uiso 1 1 calc R . . . .
C009 C 0.8182(4) 0.6044(3) 0.5366(3) 0.0368(8) Uani 1 1 d . . . . .
C00A C 0.5733(4) 0.4632(4) 0.8050(3) 0.0428(9) Uani 1 1 d . . . . .
H00A H 0.522854 0.443878 0.885204 0.051 Uiso 1 1 calc R . . . .
C00B C 0.5936(4) 0.3267(4) 0.3552(3) 0.0393(9) Uani 1 1 d . . . . .
C00C C 0.4688(3) 0.3187(3) 0.7394(3) 0.0371(8) Uani 1 1 d . . . . .
C00D C 0.6526(4) 0.3349(4) 0.0988(3) 0.0470(10) Uani 1 1 d . . . . .
H00D H 0.564317 0.319910 0.148371 0.056 Uiso 1 1 calc R . . . .
C00E C 0.4363(3) 0.2641(3) 0.6679(3) 0.0359(8) Uani 1 1 d . . . . .
C00F C 0.7349(4) 0.3744(3) 0.1406(3) 0.0404(9) Uani 1 1 d . . . . .
C00G C 0.2964(4) 0.3117(4) 0.9427(3) 0.0430(9) Uani 1 1 d . . . . .
H00G H 0.254102 0.371193 0.915738 0.052 Uiso 1 1 calc R . . . .
C00H C 0.7192(4) 0.5443(4) 0.6354(3) 0.0396(9) Uani 1 1 d . . . . .
C00I C 0.3334(4) 0.1694(3) 0.7267(3) 0.0386(9) Uani 1 1 d . . . . .
C00J C 0.4825(4) 0.2770(3) 0.5441(3) 0.0392(9) Uani 1 1 d . . . . .
C00K C 0.9134(4) 0.6831(3) 0.5395(3) 0.0392(9) Uani 1 1 d . . . . .
C00L C 0.6933(4) 0.3914(4) 0.2603(3) 0.0408(9) Uani 1 1 d . . . . .
C00M C 0.8253(4) 0.3376(4) -0.0894(3) 0.0489(10) Uani 1 1 d . . . . .
C00N C 0.3045(4) 0.1803(4) 1.1013(3) 0.0466(10) Uani 1 1 d . . . . .
C00O C 0.2059(4) 0.1962(4) 0.7606(3) 0.0450(9) Uani 1 1 d . . . . .
H00O H 0.183497 0.273426 0.750665 0.054 Uiso 1 1 calc R . . . .
C00P C 0.2463(4) 0.2669(4) 1.0590(3) 0.0469(10) Uani 1 1 d . . . . .
H00P H 0.170173 0.296641 1.110268 0.056 Uiso 1 1 calc R . . . .
C00Q C 0.6971(4) 0.3169(4) -0.0141(3) 0.0508(11) Uani 1 1 d . . . . .
H00Q H 0.638627 0.289902 -0.040513 0.061 Uiso 1 1 calc R . . . .
C00R C 0.4663(4) 0.1838(4) 0.9092(3) 0.0505(11) Uani 1 1 d . . . . .
H00R H 0.542874 0.154369 0.858244 0.061 Uiso 1 1 calc R . . . .
C00S C 0.8648(4) 0.3967(4) 0.0644(4) 0.0512(11) Uani 1 1 d . . . . .
H00S H 0.923009 0.425364 0.090127 0.061 Uiso 1 1 calc R . . . .
C00T C 0.9082(4) 0.3771(4) -0.0480(4) 0.0544(12) Uani 1 1 d . . . . .
H00T H 0.996580 0.390992 -0.097760 0.065 Uiso 1 1 calc R . . . .
C00U C 0.5069(4) 0.2376(4) 0.3705(4) 0.0485(10) Uani 1 1 d . . . . .
H00U H 0.502(4) 0.201(4) 0.310(4) 0.058 Uiso 1 1 d R . . . .
C00V C 0.9510(4) 0.7848(4) 0.4629(3) 0.0469(10) Uani 1 1 d . . . . .
H00V H 0.911860 0.804886 0.411137 0.056 Uiso 1 1 calc R . . . .
C00W C 0.4377(4) 0.2066(4) 0.4866(4) 0.0490(11) Uani 1 1 d . . . . .
H00W H 0.380(4) 0.147(4) 0.521(4) 0.059 Uiso 1 1 d R . . . .
C00X C 0.1103(4) 0.1094(4) 0.8092(4) 0.0525(11) Uani 1 1 d . . . . .
H00X H 0.023097 0.128510 0.831025 0.063 Uiso 1 1 calc R . . . .
C00Y C 1.0667(4) 0.7293(4) 0.6123(4) 0.0519(11) Uani 1 1 d . . . . .
H00Y H 1.105548 0.710660 0.664506 0.062 Uiso 1 1 calc R . . . .
C00Z C 0.1391(4) -0.0031(4) 0.8265(4) 0.0524(11) Uani 1 1 d . . . . .
C010 C 0.4157(5) 0.1392(4) 1.0254(4) 0.0558(11) Uani 1 1 d . . . . .
H010 H 0.457993 0.079938 1.052776 0.067 Uiso 1 1 calc R . . . .
C011 C 1.1049(4) 0.8293(4) 0.5338(4) 0.0506(11) Uani 1 1 d . . . . .
C012 C 0.9717(4) 0.6559(4) 0.6154(4) 0.0480(10) Uani 1 1 d . . . . .
H012 H 0.946727 0.587295 0.669126 0.058 Uiso 1 1 calc R . . . .
C013 C 1.0445(4) 0.8567(4) 0.4614(4) 0.0523(11) Uani 1 1 d . . . . .
H013 H 1.067751 0.926470 0.409475 0.063 Uiso 1 1 calc R . . . .
C014 C 0.3621(4) 0.0573(4) 0.7434(4) 0.0554(11) Uani 1 1 d . . . . .
H014 H 0.449384 0.037871 0.719706 0.066 Uiso 1 1 calc R . . . .
C015 C 0.2664(5) -0.0285(4) 0.7942(4) 0.0601(12) Uani 1 1 d . . . . .
H015 H 0.288844 -0.105366 0.806876 0.072 Uiso 1 1 calc R . . . .
C016 C 0.8714(5) 0.3171(5) -0.2116(4) 0.0639(13) Uani 1 1 d . . . . .
H01A H 0.860400 0.235726 -0.212599 0.096 Uiso 1 1 calc GR . . . .
H01B H 0.962403 0.340866 -0.253711 0.096 Uiso 1 1 calc GR . . . .
H01C H 0.821331 0.361309 -0.248119 0.096 Uiso 1 1 calc GR . . . .
C017 C 0.2511(5) 0.1299(5) 1.2284(4) 0.0726(15) Uani 1 1 d . . . . .
H01D H 0.298429 0.163955 1.264853 0.109 Uiso 1 1 calc GR . . . .
H01E H 0.260719 0.047154 1.236582 0.109 Uiso 1 1 calc GR . . . .
H01F H 0.160000 0.146185 1.265527 0.109 Uiso 1 1 calc GR . . . .
C018 C 0.0337(5) -0.0969(5) 0.8769(5) 0.0787(17) Uani 1 1 d . . . . .
H01G H -0.050333 -0.062598 0.900869 0.118 Uiso 1 1 calc GR . . . .
H01H H 0.039954 -0.143715 0.943562 0.118 Uiso 1 1 calc GR . . . .
H01I H 0.043720 -0.144905 0.818871 0.118 Uiso 1 1 calc GR . . . .
C019 C 1.2113(5) 0.9072(5) 0.5289(5) 0.0735(15) Uani 1 1 d . . . . .
H01J H 1.173822 0.962644 0.581412 0.110 Uiso 1 1 calc GR . . . .
H01K H 1.256953 0.947759 0.450492 0.110 Uiso 1 1 calc GR . . . .
H01L H 1.271603 0.861462 0.551785 0.110 Uiso 1 1 calc GR . . . .


_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
Pd01 O1 2.032(3) . ?
Pd01 O 2.039(3) . ?
Pd01 N1 1.945(3) . ?
Pd01 N 1.946(3) . ?
O1 C00L 1.288(5) . ?
O C009 1.280(5) . ?
N1 C007 1.355(5) . ?
N1 C00H 1.387(5) . ?
N C00B 1.385(5) . ?
N C00J 1.352(5) . ?
C006 C00C 1.512(5) . ?
C006 C00G 1.388(5) . ?
C006 C00R 1.384(6) . ?
C007 C00A 1.426(5) . ?
C007 C00C 1.453(5) . ?
C008 C00A 1.365(6) . ?
C008 C00H 1.406(5) . ?
C009 C00H 1.411(5) . ?
C009 C00K 1.469(5) . ?
C00B C00L 1.414(5) . ?
C00B C00U 1.403(6) . ?
C00C C00E 1.378(5) . ?
C00D C00F 1.387(6) . ?
C00D C00Q 1.384(6) . ?
C00E C00I 1.514(5) . ?
C00E C00J 1.451(5) . ?
C00F C00L 1.467(5) . ?
C00F C00S 1.407(6) . ?
C00G C00P 1.390(6) . ?
C00I C00O 1.383(5) . ?
C00I C014 1.369(6) . ?
C00J C00W 1.429(5) . ?
C00K C00V 1.390(6) . ?
C00K C012 1.397(6) . ?
C00M C00Q 1.388(6) . ?
C00M C00T 1.390(6) . ?
C00M C016 1.505(5) . ?
C00N C00P 1.378(6) . ?
C00N C010 1.380(6) . ?
C00N C017 1.525(6) . ?
C00O C00X 1.394(6) . ?
C00R C010 1.390(6) . ?
C00S C00T 1.385(6) . ?
C00U C00W 1.373(6) . ?
C00V C013 1.379(6) . ?
C00X C00Z 1.375(7) . ?
C00Y C011 1.387(7) . ?
C00Y C012 1.394(6) . ?
C00Z C015 1.379(7) . ?
C00Z C018 1.521(6) . ?
C011 C013 1.375(6) . ?
C011 C019 1.523(6) . ?
C014 C015 1.387(6) . ?

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
O1 Pd01 O 96.49(10) . . ?
N1 Pd01 O1 177.51(11) . . ?
N1 Pd01 O 82.40(11) . . ?
N1 Pd01 N 98.77(12) . . ?
N Pd01 O1 82.29(12) . . ?
N Pd01 O 178.42(11) . . ?
C00L O1 Pd01 112.2(2) . . ?
C009 O Pd01 111.5(2) . . ?
C007 N1 Pd01 139.3(3) . . ?
C007 N1 C00H 108.7(3) . . ?
C00H N1 Pd01 111.9(2) . . ?
C00B N Pd01 112.0(3) . . ?
C00J N Pd01 138.8(3) . . ?
C00J N C00B 109.1(3) . . ?
C00G C006 C00C 122.6(4) . . ?
C00R C006 C00C 119.6(3) . . ?
C00R C006 C00G 117.7(4) . . ?
N1 C007 C00A 107.2(3) . . ?
N1 C007 C00C 128.2(3) . . ?
C00A C007 C00C 124.5(3) . . ?
C00A C008 C00H 106.7(4) . . ?
O C009 C00H 118.4(3) . . ?
O C009 C00K 117.5(3) . . ?
C00H C009 C00K 124.1(3) . . ?
C008 C00A C007 108.8(3) . . ?
N C00B C00L 116.0(3) . . ?
N C00B C00U 108.3(3) . . ?
C00U C00B C00L 135.6(4) . . ?
C007 C00C C006 110.6(3) . . ?
C00E C00C C006 116.6(3) . . ?
C00E C00C C007 132.7(3) . . ?
C00Q C00D C00F 121.0(4) . . ?
C00C C00E C00I 115.9(3) . . ?
C00C C00E C00J 133.0(4) . . ?
C00J C00E C00I 111.1(3) . . ?
C00D C00F C00L 123.1(4) . . ?
C00D C00F C00S 117.9(4) . . ?
C00S C00F C00L 119.0(4) . . ?
C006 C00G C00P 120.5(4) . . ?
N1 C00H C008 108.5(3) . . ?
N1 C00H C009 115.6(3) . . ?
C008 C00H C009 135.9(4) . . ?
C00O C00I C00E 119.0(4) . . ?
C014 C00I C00E 122.4(4) . . ?
C014 C00I C00O 118.6(4) . . ?
N C00J C00E 128.9(4) . . ?
N C00J C00W 107.4(3) . . ?
C00W C00J C00E 123.6(4) . . ?
C00V C00K C009 120.2(4) . . ?
C00V C00K C012 118.5(4) . . ?
C012 C00K C009 121.2(4) . . ?
O1 C00L C00B 117.5(3) . . ?
O1 C00L C00F 117.8(3) . . ?
C00B C00L C00F 124.6(4) . . ?
C00Q C00M C00T 117.8(4) . . ?
C00Q C00M C016 120.4(4) . . ?
C00T C00M C016 121.8(4) . . ?
C00P C00N C010 118.3(4) . . ?
C00P C00N C017 122.3(4) . . ?
C010 C00N C017 119.4(4) . . ?
C00I C00O C00X 119.8(4) . . ?
C00N C00P C00G 121.4(4) . . ?
C00D C00Q C00M 121.4(4) . . ?
C006 C00R C010 121.6(4) . . ?
C00T C00S C00F 120.4(4) . . ?
C00S C00T C00M 121.4(4) . . ?
C00W C00U C00B 107.1(4) . . ?
C013 C00V C00K 120.6(4) . . ?
C00U C00W C00J 108.1(4) . . ?
C00Z C00X C00O 121.6(4) . . ?
C011 C00Y C012 120.6(4) . . ?
C00X C00Z C015 118.0(4) . . ?
C00X C00Z C018 120.9(4) . . ?
C015 C00Z C018 121.1(5) . . ?
C00N C010 C00R 120.4(4) . . ?
C00Y C011 C019 120.2(4) . . ?
C013 C011 C00Y 118.8(4) . . ?
C013 C011 C019 121.0(5) . . ?
C00Y C012 C00K 120.1(4) . . ?
C011 C013 C00V 121.3(4) . . ?
C00I C014 C015 121.4(4) . . ?
C00Z C015 C014 120.5(5) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_mr_prp_ni_di_autored
_database_code_depnum_ccdc_archive 'CCDC 2233882'
loop_
_audit_author_name
_audit_author_address
'POORNENTH PUSHPANANDAN'
;IIT BOMBAY
India
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_audit_creation_date             2023-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N2 Ni O2'
_chemical_formula_sum            'C40 H32 N2 Ni O2'
_chemical_formula_weight         631.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8300(5)
_cell_length_b                   11.2853(6)
_cell_length_c                   14.8021(6)
_cell_angle_alpha                96.813(4)
_cell_angle_beta                 106.561(4)
_cell_angle_gamma                96.781(4)
_cell_volume                     1542.80(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      22.8330
_cell_measurement_theta_min      1.8100
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.0821
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    3.00   9.41 -12.98 -31.50    --   360
  2  ω    -65.46  -0.46   1.00    3.00    --  -15.96  94.56 145.16   65
  3  ω    -68.96   0.04   1.00    3.00    --  -19.47  94.56 -34.84   69
  4  ω   -108.63  15.37   1.00    3.00    --  -12.98 -59.25 -33.92  124
  5  ω   -108.63  15.37   1.00    3.00    --  -12.98 -59.25 173.08  124
  6  ω    -65.46  -0.46   1.00    3.00    --  -15.96  94.56   1.16   65
  7  φ   -339.92  20.08   1.00    3.00  16.12 -12.98 -59.25    --   360
  8  ω    -65.46  -0.46   1.00    3.00    --  -15.96  94.56  73.16   65
  9  ω   -108.63  15.37   1.00    3.00    --  -12.98 -59.25  20.08  124
 10  ω    -55.98   0.02   1.00    3.00    --   -6.49  94.56 -34.84   56
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0120243000
_diffrn_orient_matrix_UB_12      -0.0596660000
_diffrn_orient_matrix_UB_13      -0.0252165000
_diffrn_orient_matrix_UB_21      -0.0468643000
_diffrn_orient_matrix_UB_22      0.0178495000
_diffrn_orient_matrix_UB_23      -0.0403485000
_diffrn_orient_matrix_UB_31      0.0589434000
_diffrn_orient_matrix_UB_32      0.0152587000
_diffrn_orient_matrix_UB_33      -0.0173516000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4077
_reflns_number_total             5438
_reflns_odcompleteness_completeness 79.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.029
_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)+(0.0851P)²+0.3147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00U(0.044) H00H(0.044) H00B(0.041) H00M(0.04) H00T(0.045)
 H00W(0.049) H00Y(0.049) H013(0.046) H01D(0.069) H01E(0.069) H01F(0.069)
 H00I(0.041) H00O(0.044) H011(0.044) H00Q(0.043) H01A(0.065) H01B(0.065)
 H01C(0.065) H012(0.05) H016(0.057) H010(0.045) H00P(0.04) H01J(0.09)
 H01K(0.09) H01L(0.09) H00F(0.04) H00X(0.046) H00R(0.042) H008(0.042)
 H01G(0.083) H01H(0.083) H01I(0.083)
 Fixed X: H00U(0.581685) H00H(0.495664) H00B(-0.067608) H00M(-0.130103)
 H00T(0.414301) H00W(0.532605) H00Y(0.734284) H013(0.613419) H01D(0.68299)
 H01E(0.824639) H01F(0.707638) H00I(0.493987) H00O(0.59373) H011(0.273762)
 H00Q(0.172931) H01A(0.607886) H01B(0.452851) H01C(0.502351) H012(0.229906)
 H016(0.111658) H010(-0.22253) H00P(-0.103762) H01J(-0.174156) H01K(-0.079436)
 H01L(-0.229928) H00F(-0.21696) H00X(-0.311624) H00R(0.056568) H008(0.149616)
 H01G(-0.116047) H01H(-0.264857) H01I(-0.241695)
 Fixed Y: H00U(0.418343) H00H(0.574807) H00B(0.839026) H00M(0.786653)
 H00T(0.269728) H00W(0.114342) H00Y(0.124432) H013(0.277306) H01D(-0.074285)
 H01E(0.021405) H01F(-0.013652) H00I(0.839578) H00O(0.905367) H011(0.688771)
 H00Q(0.622924) H01A(0.834403) H01B(0.800251) H01C(0.932813) H012(0.957123)
 H016(1.084423) H010(0.815779) H00P(0.686235) H01J(1.10871) H01K(1.085001)
 H01L(0.999927) H00F(0.651499) H00X(0.668931) H00R(0.596654) H008(0.57161)
 H01G(0.682575) H01H(0.706219) H01I(0.571431)
 Fixed Z: H00U(0.756437) H00H(0.848335) H00B(0.583178) H00M(0.406283)
 H00T(0.381521) H00W(0.343868) H00Y(0.623384) H013(0.661769) H01D(0.474382)
 H01E(0.489946) H01F(0.386726) H00I(0.846573) H00O(1.009592) H011(1.056916)
 H00Q(0.894615) H01A(1.176922) H01B(1.190266) H01C(1.171196) H012(0.782792)
 H016(0.858733) H010(0.802827) H00P(0.729869) H01J(0.848265) H01K(0.949992)
 H01L(0.895544) H00F(0.263134) H00X(0.10311) H00R(0.055315) H008(0.213179)
 H01G(-0.063076) H01H(-0.04604) H01I(-0.077922)
;
_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
Ni1 Ni 0.22329(4) 0.53189(4) 0.50308(3) 0.02997(18) Uani 1 1 d . . . . .
O1 O 0.3292(2) 0.41622(19) 0.47279(16) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.1373(2) 0.5276(2) 0.37306(17) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.3250(3) 0.5313(2) 0.6269(2) 0.0275(6) Uani 1 1 d . . . . .
N2 N 0.1064(3) 0.6412(2) 0.5221(2) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.4186(3) 0.3878(3) 0.5454(3) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.4251(3) 0.4515(3) 0.6347(3) 0.0309(8) Uani 1 1 d . . . . .
C3 C 0.5070(4) 0.4626(3) 0.7312(3) 0.0369(9) Uani 1 1 d . . . . .
H00U H 0.581685 0.418343 0.756437 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4593(4) 0.5483(3) 0.7814(3) 0.0367(8) Uani 1 1 d . . . . .
H00H H 0.495664 0.574807 0.848335 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3454(3) 0.5922(3) 0.7168(3) 0.0319(8) Uani 1 1 d . . . . .
C6 C 0.2631(3) 0.6802(3) 0.7464(3) 0.0314(8) Uani 1 1 d . . . . .
C7 C 0.1470(3) 0.7265(3) 0.6947(2) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.0783(3) 0.7129(3) 0.5925(2) 0.0298(8) Uani 1 1 d . . . . .
C9 C -0.0280(4) 0.7822(3) 0.5497(3) 0.0339(8) Uani 1 1 d . . . . .
H00B H -0.067608 0.839026 0.583178 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0635(4) 0.7534(3) 0.4526(3) 0.0337(8) Uani 1 1 d . . . . .
H00M H -0.130103 0.786653 0.406283 0.040 Uiso 1 1 calc R . . . .
C11 C 0.0197(3) 0.6637(3) 0.4352(3) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.0429(3) 0.5997(3) 0.3560(2) 0.0303(8) Uani 1 1 d . . . . .
C13 C 0.4997(3) 0.2908(3) 0.5257(3) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.4787(4) 0.2400(3) 0.4315(3) 0.0376(9) Uani 1 1 d . . . . .
H00T H 0.414301 0.269728 0.381521 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5494(4) 0.1471(3) 0.4089(3) 0.0409(9) Uani 1 1 d . . . . .
H00W H 0.532605 0.114342 0.343868 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6448(4) 0.1008(3) 0.4800(3) 0.0378(9) Uani 1 1 d . . . . .
C17 C 0.6678(4) 0.1527(3) 0.5736(3) 0.0410(9) Uani 1 1 d . . . . .
H00Y H 0.734284 0.124432 0.623384 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5964(4) 0.2448(3) 0.5966(3) 0.0387(9) Uani 1 1 d . . . . .
H013 H 0.613419 0.277306 0.661769 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7217(4) -0.0002(3) 0.4556(3) 0.0458(10) Uani 1 1 d . . . . .
H01D H 0.682990 -0.074285 0.474382 0.069 Uiso 1 1 calc GR . . . .
H01E H 0.824639 0.021405 0.489946 0.069 Uiso 1 1 calc GR . . . .
H01F H 0.707638 -0.013652 0.386726 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.3215(3) 0.7252(3) 0.8521(3) 0.0310(8) Uani 1 1 d . . . . .
C21 C 0.4477(4) 0.8087(3) 0.8891(3) 0.0344(8) Uani 1 1 d . . . . .
H00I H 0.493987 0.839578 0.846573 0.041 Uiso 1 1 calc R . . . .
C22 C 0.5078(4) 0.8481(3) 0.9868(3) 0.0365(9) Uani 1 1 d . . . . .
H00O H 0.593730 0.905367 1.009592 0.044 Uiso 1 1 calc R . . . .
C23 C 0.4443(3) 0.8050(3) 1.0509(3) 0.0346(8) Uani 1 1 d . . . . .
C24 C 0.3189(4) 0.7203(3) 1.0141(3) 0.0369(9) Uani 1 1 d . . . . .
H011 H 0.273762 0.688771 1.056916 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2584(4) 0.6808(3) 0.9171(3) 0.0357(8) Uani 1 1 d . . . . .
H00Q H 0.172931 0.622924 0.894615 0.043 Uiso 1 1 calc R . . . .
C26 C 0.5073(4) 0.8467(3) 1.1565(3) 0.0434(9) Uani 1 1 d . . . . .
H01A H 0.607886 0.834403 1.176922 0.065 Uiso 1 1 calc GR . . . .
H01B H 0.452851 0.800251 1.190266 0.065 Uiso 1 1 calc GR . . . .
H01C H 0.502351 0.932813 1.171196 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.0761(4) 0.8091(3) 0.7488(2) 0.0315(8) Uani 1 1 d . . . . .
C28 C 0.1378(4) 0.9273(3) 0.7871(3) 0.0413(9) Uani 1 1 d . . . . .
H012 H 0.229906 0.957123 0.782792 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0668(4) 1.0036(3) 0.8321(3) 0.0478(10) Uani 1 1 d . . . . .
H016 H 0.111658 1.084423 0.858733 0.057 Uiso 1 1 calc R . . . .
C30 C -0.0692(4) 0.9631(3) 0.8385(3) 0.0437(9) Uani 1 1 d . . . . .
C31 C -0.1297(4) 0.8451(3) 0.7995(3) 0.0378(9) Uani 1 1 d . . . . .
H010 H -0.222530 0.815779 0.802827 0.045 Uiso 1 1 calc R . . . .
C32 C -0.0595(3) 0.7675(3) 0.7554(2) 0.0337(8) Uani 1 1 d . . . . .
H00P H -0.103762 0.686235 0.729869 0.040 Uiso 1 1 calc R . . . .
C33 C -0.1448(5) 1.0465(4) 0.8873(3) 0.0601(12) Uani 1 1 d . . . . .
H01J H -0.174156 1.108710 0.848265 0.090 Uiso 1 1 calc GR . . . .
H01K H -0.079436 1.085001 0.949992 0.090 Uiso 1 1 calc GR . . . .
H01L H -0.229928 0.999927 0.895544 0.090 Uiso 1 1 calc GR . . . .
C34 C -0.0228(3) 0.6112(3) 0.2555(2) 0.0306(8) Uani 1 1 d . . . . .
C35 C -0.1610(4) 0.6398(3) 0.2210(3) 0.0337(8) Uani 1 1 d . . . . .
H00F H -0.216960 0.651499 0.263134 0.040 Uiso 1 1 calc R . . . .
C36 C -0.2169(4) 0.6512(3) 0.1258(3) 0.0381(9) Uani 1 1 d . . . . .
H00X H -0.311624 0.668931 0.103110 0.046 Uiso 1 1 calc R . . . .
C37 C -0.1357(4) 0.6369(3) 0.0630(3) 0.0374(8) Uani 1 1 d . . . . .
C38 C 0.0004(4) 0.6075(3) 0.0975(3) 0.0353(8) Uani 1 1 d . . . . .
H00R H 0.056568 0.596654 0.055315 0.042 Uiso 1 1 calc R . . . .
C39 C 0.0567(3) 0.5934(3) 0.1917(3) 0.0351(8) Uani 1 1 d . . . . .
H008 H 0.149616 0.571610 0.213179 0.042 Uiso 1 1 calc R . . . .
C40 C -0.1947(5) 0.6505(4) -0.0399(3) 0.0551(11) Uani 1 1 d . . . . .
H01G H -0.116047 0.682575 -0.063076 0.083 Uiso 1 1 calc GR . . . .
H01H H -0.264857 0.706219 -0.046040 0.083 Uiso 1 1 calc GR . . . .
H01I H -0.241695 0.571431 -0.077922 0.083 Uiso 1 1 calc GR . . . .


_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
Ni1 O1 1.854(2) . ?
Ni1 O2 1.861(2) . ?
Ni1 N1 1.822(3) . ?
Ni1 N2 1.833(3) . ?
O1 C1 1.280(4) . ?
O2 C12 1.296(4) . ?
N1 C2 1.400(4) . ?
N1 C5 1.372(4) . ?
N2 C8 1.354(4) . ?
N2 C11 1.395(4) . ?
C1 C13 1.477(4) . ?
C2 C1 1.409(5) . ?
C2 C3 1.408(5) . ?
C4 C3 1.357(5) . ?
C5 C4 1.430(5) . ?
C5 C6 1.457(5) . ?
C7 C6 1.378(5) . ?
C7 C27 1.514(4) . ?
C8 C7 1.451(5) . ?
C8 C9 1.427(5) . ?
C9 C10 1.367(5) . ?
C10 C11 1.419(5) . ?
C12 C11 1.393(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.397(5) . ?
C14 C15 1.384(5) . ?
C16 C15 1.393(5) . ?
C16 C17 1.383(5) . ?
C16 C19 1.505(5) . ?
C17 C18 1.383(5) . ?
C20 C6 1.505(5) . ?
C20 C21 1.393(4) . ?
C20 C25 1.395(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.394(5) . ?
C23 C26 1.501(5) . ?
C25 C24 1.382(5) . ?
C27 C28 1.379(5) . ?
C27 C32 1.394(4) . ?
C28 C29 1.394(5) . ?
C29 C30 1.394(5) . ?
C30 C33 1.506(5) . ?
C31 C30 1.377(5) . ?
C32 C31 1.391(4) . ?
C34 C12 1.471(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.395(5) . ?
C37 C40 1.501(5) . ?
C38 C37 1.385(5) . ?
C39 C34 1.398(4) . ?
C39 C38 1.382(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 88.61(10) . . ?
N1 Ni1 O1 85.74(11) . . ?
N1 Ni1 O2 173.56(10) . . ?
N1 Ni1 N2 99.25(12) . . ?
N2 Ni1 O1 174.68(11) . . ?
N2 Ni1 O2 86.51(11) . . ?
C1 O1 Ni1 114.1(2) . . ?
C12 O2 Ni1 112.5(2) . . ?
C2 N1 Ni1 112.1(2) . . ?
C5 N1 Ni1 140.2(2) . . ?
C5 N1 C2 107.4(3) . . ?
C8 N2 Ni1 141.5(2) . . ?
C8 N2 C11 107.4(3) . . ?
C11 N2 Ni1 111.0(2) . . ?
O1 C1 C2 115.7(3) . . ?
O1 C1 C13 116.4(3) . . ?
C2 C1 C13 127.9(3) . . ?
N1 C2 C1 112.3(3) . . ?
N1 C2 C3 108.9(3) . . ?
C3 C2 C1 138.7(3) . . ?
C4 C3 C2 107.2(3) . . ?
C3 C4 C5 108.8(3) . . ?
N1 C5 C4 107.7(3) . . ?
N1 C5 C6 128.2(3) . . ?
C4 C5 C6 124.0(3) . . ?
C5 C6 C20 111.0(3) . . ?
C7 C6 C5 131.1(3) . . ?
C7 C6 C20 117.9(3) . . ?
C6 C7 C8 130.9(3) . . ?
C6 C7 C27 118.0(3) . . ?
C8 C7 C27 111.0(3) . . ?
N2 C8 C7 127.9(3) . . ?
N2 C8 C9 108.4(3) . . ?
C9 C8 C7 123.5(3) . . ?
C10 C9 C8 108.9(3) . . ?
C9 C10 C11 105.8(3) . . ?
N2 C11 C10 109.5(3) . . ?
C12 C11 N2 113.5(3) . . ?
C12 C11 C10 136.9(3) . . ?
O2 C12 C11 116.5(3) . . ?
O2 C12 C34 117.0(3) . . ?
C11 C12 C34 126.4(3) . . ?
C14 C13 C1 119.0(3) . . ?
C14 C13 C18 117.1(3) . . ?
C18 C13 C1 123.9(3) . . ?
C15 C14 C13 121.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
C15 C16 C19 121.3(4) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C19 121.3(4) . . ?
C18 C17 C16 121.6(4) . . ?
C17 C18 C13 121.2(4) . . ?
C21 C20 C6 120.4(3) . . ?
C21 C20 C25 117.2(3) . . ?
C25 C20 C6 122.3(3) . . ?
C22 C21 C20 121.7(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 117.5(3) . . ?
C22 C23 C26 121.6(3) . . ?
C24 C23 C26 120.9(3) . . ?
C25 C24 C23 122.0(3) . . ?
C24 C25 C20 120.6(3) . . ?
C28 C27 C7 121.9(3) . . ?
C28 C27 C32 118.6(3) . . ?
C32 C27 C7 119.3(3) . . ?
C27 C28 C29 120.8(3) . . ?
C30 C29 C28 121.0(3) . . ?
C29 C30 C33 120.5(4) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C33 122.0(3) . . ?
C30 C31 C32 122.2(3) . . ?
C31 C32 C27 119.8(3) . . ?
C35 C34 C12 123.0(3) . . ?
C39 C34 C12 118.5(3) . . ?
C39 C34 C35 118.5(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 120.8(3) . . ?
C36 C37 C40 121.2(3) . . ?
C38 C37 C36 118.3(3) . . ?
C38 C37 C40 120.5(3) . . ?
C39 C38 C37 121.6(3) . . ?
C38 C39 C34 120.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.542
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# 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_mr_prp_cu_di_0m
_database_code_depnum_ccdc_archive 'CCDC 2233881'
loop_
_audit_author_name
_audit_author_address
'POORNENTH PUSHPANANDAN'
;IIT BOMBAY
India
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mr_prp_cu_di_0m     
;
PROBLEM: The value of Rint is greater than 0.18 Rint given   0.192   
RESPONSE: This alert is due to weak diffracting nature of the crystal. 
We have tried with several attempts to grow a better single crystals in
different combination of solvents and all yielded serious problems due to 
weak diffraction and disorder in the atom positions. However this is the best 
data we got using Mo Ka radiation source. 
;
# end Validation Reply Form
_audit_creation_date             2023-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cu N2 O2'
_chemical_formula_sum            'C40 H32 Cu N2 O2'
_chemical_formula_weight         636.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.694(5)
_cell_length_b                   11.558(6)
_cell_length_c                   14.779(8)
_cell_angle_alpha                98.82(2)
_cell_angle_beta                 103.760(18)
_cell_angle_gamma                97.860(18)
_cell_volume                     1563.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0966 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.8771. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1921
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3109
_reflns_number_total             5519
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.064
_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)+(0.0684P)²+1.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1850
_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:
 C00C(H00C), C00F(H00F), C00I(H00I), C00K(H00K), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C016(H016)
2.b Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,
 H01K,H01L)
;
_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
Cu01 Cu 0.28851(7) 0.47451(6) 0.50450(5) 0.0380(2) Uani 1 1 d . . . . .
O002 O 0.1797(4) 0.5964(3) 0.5368(3) 0.0394(10) Uani 1 1 d . . . . .
O003 O 0.3748(4) 0.4742(3) 0.6382(3) 0.0416(10) Uani 1 1 d . . . . .
N004 N 0.4025(4) 0.3588(4) 0.4798(3) 0.0332(11) Uani 1 1 d . . . . .
N005 N 0.1807(4) 0.4669(4) 0.3787(3) 0.0329(11) Uani 1 1 d . . . . .
C006 C 0.2387(6) 0.3114(5) 0.2581(4) 0.0352(13) Uani 1 1 d . . . . .
C007 C 0.3551(6) 0.2689(5) 0.3059(4) 0.0348(13) Uani 1 1 d . . . . .
C008 C 0.0866(6) 0.6122(5) 0.4638(4) 0.0356(13) Uani 1 1 d . . . . .
C009 C 0.0030(6) 0.7076(5) 0.4792(4) 0.0361(14) Uani 1 1 d . . . . .
C00A C 0.0755(6) 0.5367(5) 0.3750(4) 0.0381(14) Uani 1 1 d . . . . .
C00B C 0.4822(5) 0.3356(5) 0.5632(4) 0.0335(13) Uani 1 1 d . . . . .
C00C C 0.5585(6) 0.2424(5) 0.5434(4) 0.0398(14) Uani 1 1 d . . . . .
H00C H 0.621240 0.209119 0.587915 0.048 Uiso 1 1 calc R U . . .
C00D C 0.4634(6) 0.4010(5) 0.6477(4) 0.0373(14) Uani 1 1 d . . . . .
C00E C 0.4237(6) 0.2818(5) 0.4069(4) 0.0373(14) Uani 1 1 d . . . . .
C00F C 0.5596(6) 0.2283(5) 0.2368(4) 0.0418(15) Uani 1 1 d . . . . .
H00F H 0.604559 0.309013 0.261448 0.050 Uiso 1 1 calc R U . . .
C00G C 0.1534(6) 0.3967(5) 0.2913(4) 0.0386(14) Uani 1 1 d . . . . .
C00H C 0.4242(6) 0.1873(5) 0.2477(4) 0.0378(14) Uani 1 1 d . . . . .
C00I C 0.2455(6) 0.3225(5) 0.0895(4) 0.0413(14) Uani 1 1 d . . . . .
H00I H 0.329344 0.382633 0.113918 0.050 Uiso 1 1 calc R U . . .
C00J C 0.5311(6) 0.3867(5) 0.7442(4) 0.0381(14) Uani 1 1 d . . . . .
C00K C 0.5224(6) 0.2107(5) 0.4465(4) 0.0413(15) Uani 1 1 d . . . . .
H00K H 0.557585 0.150924 0.411297 0.050 Uiso 1 1 calc R U . . .
C00L C 0.1836(6) 0.2684(5) 0.1510(4) 0.0403(14) Uani 1 1 d . . . . .
C00M C 0.4545(6) 0.3981(5) 0.8128(4) 0.0448(15) Uani 1 1 d . . . . .
H00M H 0.358924 0.413525 0.795637 0.054 Uiso 1 1 calc R U . . .
C00N C -0.1450(6) 0.8958(5) 0.5171(5) 0.0447(16) Uani 1 1 d . . . . .
C00O C 0.0150(7) 0.7640(5) 0.5722(4) 0.0456(15) Uani 1 1 d . . . . .
H00O H 0.073438 0.738531 0.624037 0.055 Uiso 1 1 calc R U . . .
C00P C 0.6298(6) 0.1511(6) 0.1896(4) 0.0446(15) Uani 1 1 d . . . . .
H00P H 0.722234 0.180486 0.182483 0.053 Uiso 1 1 calc R U . . .
C00Q C 0.3620(6) 0.0686(5) 0.2118(5) 0.0493(16) Uani 1 1 d . . . . .
H00Q H 0.270146 0.038955 0.219699 0.059 Uiso 1 1 calc R U . . .
C00R C 0.0606(6) 0.1812(6) 0.1129(5) 0.0476(16) Uani 1 1 d . . . . .
H00R H 0.016230 0.143308 0.154130 0.057 Uiso 1 1 calc R U . . .
C00S C 0.0632(6) 0.2018(6) -0.0480(4) 0.0456(16) Uani 1 1 d . . . . .
C00T C 0.6730(6) 0.3669(5) 0.7716(4) 0.0451(15) Uani 1 1 d . . . . .
H00T H 0.728503 0.359803 0.726707 0.054 Uiso 1 1 calc R U . . .
C00U C 0.1853(6) 0.2893(6) -0.0084(4) 0.0473(16) Uani 1 1 d . . . . .
H00U H 0.229400 0.327868 -0.049415 0.057 Uiso 1 1 calc R U . . .
C00V C 0.5139(7) 0.3875(6) 0.9046(4) 0.0514(17) Uani 1 1 d . . . . .
H00V H 0.458202 0.393765 0.949402 0.062 Uiso 1 1 calc R U . . .
C00W C -0.0837(6) 0.7485(6) 0.4056(5) 0.0496(16) Uani 1 1 d . . . . .
H00W H -0.092590 0.712618 0.341711 0.060 Uiso 1 1 calc R U . . .
C00X C 0.0011(6) 0.1483(6) 0.0144(4) 0.0506(17) Uani 1 1 d . . . . .
H00X H -0.083057 0.088476 -0.010128 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.0290(6) 0.4237(6) 0.2312(4) 0.0529(18) Uani 1 1 d . . . . .
H00Y H -0.013238 0.388419 0.166224 0.064 Uiso 1 1 calc R U . . .
C00Z C -0.0190(6) 0.5104(6) 0.2843(4) 0.0544(18) Uani 1 1 d . . . . .
H00Z H -0.100928 0.545511 0.263088 0.065 Uiso 1 1 calc R U . . .
C010 C -0.1568(7) 0.8401(6) 0.4240(5) 0.0576(19) Uani 1 1 d . . . . .
H010 H -0.215997 0.865795 0.372601 0.069 Uiso 1 1 calc R U . . .
C011 C -0.0579(7) 0.8569(6) 0.5891(5) 0.0541(18) Uani 1 1 d . . . . .
H011 H -0.046966 0.894816 0.652773 0.065 Uiso 1 1 calc R U . . .
C012 C 0.7319(7) 0.3577(6) 0.8650(4) 0.0528(17) Uani 1 1 d . . . . .
H012 H 0.828261 0.344049 0.883114 0.063 Uiso 1 1 calc R U . . .
C013 C 0.5680(7) 0.0324(6) 0.1528(5) 0.0518(17) Uani 1 1 d . . . . .
C014 C 0.0015(7) 0.1654(6) -0.1550(4) 0.0611(19) Uani 1 1 d . . . . .
H01A H 0.043434 0.225144 -0.186001 0.092 Uiso 1 1 calc R U . . .
H01B H -0.103558 0.159663 -0.170915 0.092 Uiso 1 1 calc R U . . .
H01C H 0.024998 0.087978 -0.177052 0.092 Uiso 1 1 calc R U . . .
C015 C 0.6540(7) 0.3678(6) 0.9325(4) 0.0523(17) Uani 1 1 d . . . . .
C016 C 0.4326(7) -0.0077(6) 0.1644(5) 0.0599(19) Uani 1 1 d . . . . .
H016 H 0.387447 -0.088334 0.139491 0.072 Uiso 1 1 calc R U . . .
C017 C -0.2219(7) 0.9983(6) 0.5365(6) 0.065(2) Uani 1 1 d . . . . .
H01D H -0.207199 1.054385 0.494778 0.097 Uiso 1 1 calc R U . . .
H01E H -0.182915 1.039007 0.602923 0.097 Uiso 1 1 calc R U . . .
H01F H -0.325343 0.968021 0.524453 0.097 Uiso 1 1 calc R U . . .
C018 C 0.6441(8) -0.0517(7) 0.1008(5) 0.071(2) Uani 1 1 d . . . . .
H01G H 0.725507 -0.005511 0.085872 0.107 Uiso 1 1 calc R U . . .
H01H H 0.575994 -0.096843 0.041775 0.107 Uiso 1 1 calc R U . . .
H01I H 0.679614 -0.106860 0.141136 0.107 Uiso 1 1 calc R U . . .
C019 C 0.7198(9) 0.3581(8) 1.0338(5) 0.086(3) Uani 1 1 d . . . . .
H01J H 0.787744 0.431693 1.066682 0.130 Uiso 1 1 calc R U . . .
H01K H 0.771190 0.290749 1.034378 0.130 Uiso 1 1 calc R U . . .
H01L H 0.643328 0.345659 1.066186 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O002 1.941(4) . ?
Cu01 O003 1.955(4) . ?
Cu01 N004 1.894(4) . ?
Cu01 N005 1.886(4) . ?
O002 C008 1.285(6) . ?
O003 C00D 1.284(6) . ?
N004 C00B 1.377(7) . ?
N004 C00E 1.363(7) . ?
N005 C00A 1.382(6) . ?
N005 C00G 1.361(7) . ?
C006 C007 1.376(7) . ?
C006 C00G 1.472(7) . ?
C006 C00L 1.523(8) . ?
C007 C00E 1.457(8) . ?
C007 C00H 1.509(7) . ?
C008 C009 1.477(8) . ?
C008 C00A 1.432(8) . ?
C009 C00O 1.398(8) . ?
C009 C00W 1.394(8) . ?
C00A C00Z 1.394(8) . ?
C00B C00C 1.421(7) . ?
C00B C00D 1.421(7) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.369(8) . ?
C00D C00J 1.466(8) . ?
C00E C00K 1.425(8) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.389(7) . ?
C00F C00P 1.395(7) . ?
C00G C00Y 1.421(8) . ?
C00H C00Q 1.388(8) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.383(8) . ?
C00I C00U 1.396(8) . ?
C00J C00M 1.393(8) . ?
C00J C00T 1.399(7) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.390(8) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.373(8) . ?
C00N C010 1.398(9) . ?
C00N C011 1.366(9) . ?
C00N C017 1.510(8) . ?
C00O H00O 0.9500 . ?
C00O C011 1.388(8) . ?
C00P H00P 0.9500 . ?
C00P C013 1.389(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C016 1.393(8) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.403(8) . ?
C00S C00U 1.388(8) . ?
C00S C00X 1.390(9) . ?
C00S C014 1.521(8) . ?
C00T H00T 0.9500 . ?
C00T C012 1.389(8) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C015 1.383(8) . ?
C00W H00W 0.9500 . ?
C00W C010 1.381(8) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.377(8) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.389(9) . ?
C013 C016 1.390(8) . ?
C013 C018 1.522(8) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 C019 1.509(9) . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Cu01 O003 91.99(16) . . ?
N004 Cu01 O002 176.73(18) . . ?
N004 Cu01 O003 85.06(17) . . ?
N005 Cu01 O002 84.69(17) . . ?
N005 Cu01 O003 172.07(17) . . ?
N005 Cu01 N004 98.41(19) . . ?
C008 O002 Cu01 112.2(3) . . ?
C00D O003 Cu01 111.5(3) . . ?
C00B N004 Cu01 110.8(3) . . ?
C00E N004 Cu01 141.3(4) . . ?
C00E N004 C00B 107.6(4) . . ?
C00A N005 Cu01 111.7(4) . . ?
C00G N005 Cu01 139.2(4) . . ?
C00G N005 C00A 107.4(4) . . ?
C007 C006 C00G 131.5(5) . . ?
C007 C006 C00L 118.1(5) . . ?
C00G C006 C00L 110.4(5) . . ?
C006 C007 C00E 131.9(5) . . ?
C006 C007 C00H 117.4(5) . . ?
C00E C007 C00H 110.6(4) . . ?
O002 C008 C009 116.9(5) . . ?
O002 C008 C00A 116.9(5) . . ?
C00A C008 C009 126.1(5) . . ?
C00O C009 C008 118.8(5) . . ?
C00W C009 C008 123.5(5) . . ?
C00W C009 C00O 117.7(5) . . ?
N005 C00A C008 113.7(5) . . ?
N005 C00A C00Z 109.6(5) . . ?
C00Z C00A C008 136.6(5) . . ?
N004 C00B C00C 110.0(5) . . ?
N004 C00B C00D 115.4(5) . . ?
C00C C00B C00D 134.4(5) . . ?
C00B C00C H00C 127.3 . . ?
C00K C00C C00B 105.4(5) . . ?
C00K C00C H00C 127.3 . . ?
O003 C00D C00B 117.2(5) . . ?
O003 C00D C00J 117.7(5) . . ?
C00B C00D C00J 125.0(5) . . ?
N004 C00E C007 127.2(5) . . ?
N004 C00E C00K 107.9(5) . . ?
C00K C00E C007 124.8(5) . . ?
C00H C00F H00F 119.9 . . ?
C00H C00F C00P 120.1(6) . . ?
C00P C00F H00F 119.9 . . ?
N005 C00G C006 128.1(5) . . ?
N005 C00G C00Y 108.6(5) . . ?
C00Y C00G C006 123.1(5) . . ?
C00F C00H C007 119.5(5) . . ?
C00Q C00H C007 121.6(5) . . ?
C00Q C00H C00F 118.6(5) . . ?
C00L C00I H00I 119.9 . . ?
C00L C00I C00U 120.3(6) . . ?
C00U C00I H00I 119.9 . . ?
C00M C00J C00D 119.3(5) . . ?
C00M C00J C00T 118.2(5) . . ?
C00T C00J C00D 122.5(5) . . ?
C00C C00K C00E 109.0(5) . . ?
C00C C00K H00K 125.5 . . ?
C00E C00K H00K 125.5 . . ?
C00I C00L C006 121.0(5) . . ?
C00I C00L C00R 118.4(6) . . ?
C00R C00L C006 120.3(5) . . ?
C00J C00M H00M 119.2 . . ?
C00V C00M C00J 121.6(5) . . ?
C00V C00M H00M 119.2 . . ?
C010 C00N C017 120.6(6) . . ?
C011 C00N C010 117.7(6) . . ?
C011 C00N C017 121.6(6) . . ?
C009 C00O H00O 119.9 . . ?
C011 C00O C009 120.3(6) . . ?
C011 C00O H00O 119.9 . . ?
C00F C00P H00P 119.1 . . ?
C013 C00P C00F 121.7(5) . . ?
C013 C00P H00P 119.1 . . ?
C00H C00Q H00Q 119.6 . . ?
C00H C00Q C016 120.9(6) . . ?
C016 C00Q H00Q 119.6 . . ?
C00L C00R H00R 119.5 . . ?
C00L C00R C00X 120.9(6) . . ?
C00X C00R H00R 119.5 . . ?
C00U C00S C00X 117.1(6) . . ?
C00U C00S C014 121.2(6) . . ?
C00X C00S C014 121.6(6) . . ?
C00J C00T H00T 120.2 . . ?
C012 C00T C00J 119.5(6) . . ?
C012 C00T H00T 120.2 . . ?
C00I C00U H00U 118.9 . . ?
C00S C00U C00I 122.3(6) . . ?
C00S C00U H00U 118.9 . . ?
C00M C00V H00V 119.6 . . ?
C00M C00V C015 120.7(6) . . ?
C015 C00V H00V 119.6 . . ?
C009 C00W H00W 119.4 . . ?
C010 C00W C009 121.1(6) . . ?
C010 C00W H00W 119.4 . . ?
C00R C00X H00X 119.5 . . ?
C00S C00X C00R 121.0(6) . . ?
C00S C00X H00X 119.5 . . ?
C00G C00Y H00Y 126.3 . . ?
C00Z C00Y C00G 107.5(5) . . ?
C00Z C00Y H00Y 126.3 . . ?
C00A C00Z H00Z 126.5 . . ?
C00Y C00Z C00A 107.0(5) . . ?
C00Y C00Z H00Z 126.5 . . ?
C00N C010 H010 119.5 . . ?
C00W C010 C00N 121.0(6) . . ?
C00W C010 H010 119.5 . . ?
C00N C011 C00O 122.2(6) . . ?
C00N C011 H011 118.9 . . ?
C00O C011 H011 118.9 . . ?
C00T C012 H012 119.1 . . ?
C00T C012 C015 121.8(6) . . ?
C015 C012 H012 119.1 . . ?
C00P C013 C016 117.7(5) . . ?
C00P C013 C018 121.8(6) . . ?
C016 C013 C018 120.6(6) . . ?
C00S C014 H01A 109.5 . . ?
C00S C014 H01B 109.5 . . ?
C00S C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00V C015 C012 118.2(6) . . ?
C00V C015 C019 120.6(6) . . ?
C012 C015 C019 121.2(6) . . ?
C00Q C016 H016 119.5 . . ?
C013 C016 C00Q 121.0(6) . . ?
C013 C016 H016 119.5 . . ?
C00N C017 H01D 109.5 . . ?
C00N C017 H01E 109.5 . . ?
C00N C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C013 C018 H01G 109.5 . . ?
C013 C018 H01H 109.5 . . ?
C013 C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C015 C019 H01J 109.5 . . ?
C015 C019 H01K 109.5 . . ?
C015 C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O002 C008 C009 -176.8(4) . . . . ?
Cu01 O002 C008 C00A 2.3(6) . . . . ?
Cu01 O003 C00D C00B -0.2(6) . . . . ?
Cu01 O003 C00D C00J -177.0(4) . . . . ?
Cu01 N004 C00B C00C 175.6(3) . . . . ?
Cu01 N004 C00B C00D -0.1(6) . . . . ?
Cu01 N004 C00E C007 4.3(10) . . . . ?
Cu01 N004 C00E C00K -173.5(4) . . . . ?
Cu01 N005 C00A C008 9.3(6) . . . . ?
Cu01 N005 C00A C00Z -168.2(4) . . . . ?
Cu01 N005 C00G C006 -20.3(10) . . . . ?
Cu01 N005 C00G C00Y 163.5(5) . . . . ?
O002 Cu01 N005 C00A -6.5(4) . . . . ?
O002 Cu01 N005 C00G -169.0(6) . . . . ?
O002 C008 C009 C00O -8.3(8) . . . . ?
O002 C008 C009 C00W 169.0(5) . . . . ?
O002 C008 C00A N005 -7.8(7) . . . . ?
O002 C008 C00A C00Z 168.8(7) . . . . ?
O003 Cu01 N004 C00B 0.0(4) . . . . ?
O003 Cu01 N004 C00E 171.8(6) . . . . ?
O003 C00D C00J C00M 32.3(8) . . . . ?
O003 C00D C00J C00T -144.9(6) . . . . ?
N004 Cu01 N005 C00A 174.6(4) . . . . ?
N004 Cu01 N005 C00G 12.1(6) . . . . ?
N004 C00B C00C C00K 0.0(6) . . . . ?
N004 C00B C00D O003 0.2(8) . . . . ?
N004 C00B C00D C00J 176.7(5) . . . . ?
N004 C00E C00K C00C 1.5(6) . . . . ?
N005 Cu01 N004 C00B -172.8(4) . . . . ?
N005 Cu01 N004 C00E -1.0(6) . . . . ?
N005 C00A C00Z C00Y -0.4(7) . . . . ?
N005 C00G C00Y C00Z -0.7(7) . . . . ?
C006 C007 C00E N004 -12.6(10) . . . . ?
C006 C007 C00E C00K 164.9(6) . . . . ?
C006 C007 C00H C00F 108.8(6) . . . . ?
C006 C007 C00H C00Q -77.3(7) . . . . ?
C006 C00G C00Y C00Z -177.2(6) . . . . ?
C006 C00L C00R C00X 174.2(5) . . . . ?
C007 C006 C00G N005 8.8(10) . . . . ?
C007 C006 C00G C00Y -175.5(6) . . . . ?
C007 C006 C00L C00I -84.5(7) . . . . ?
C007 C006 C00L C00R 101.9(6) . . . . ?
C007 C00E C00K C00C -176.4(5) . . . . ?
C007 C00H C00Q C016 -175.1(6) . . . . ?
C008 C009 C00O C011 177.6(5) . . . . ?
C008 C009 C00W C010 -178.3(5) . . . . ?
C008 C00A C00Z C00Y -177.0(7) . . . . ?
C009 C008 C00A N005 171.2(5) . . . . ?
C009 C008 C00A C00Z -12.3(11) . . . . ?
C009 C00O C011 C00N 1.0(10) . . . . ?
C009 C00W C010 C00N 0.7(10) . . . . ?
C00A N005 C00G C006 176.7(5) . . . . ?
C00A N005 C00G C00Y 0.5(6) . . . . ?
C00A C008 C009 C00O 172.8(5) . . . . ?
C00A C008 C009 C00W -10.0(9) . . . . ?
C00B N004 C00E C007 176.3(5) . . . . ?
C00B N004 C00E C00K -1.4(6) . . . . ?
C00B C00C C00K C00E -0.9(6) . . . . ?
C00B C00D C00J C00M -144.2(6) . . . . ?
C00B C00D C00J C00T 38.6(9) . . . . ?
C00C C00B C00D O003 -174.1(6) . . . . ?
C00C C00B C00D C00J 2.4(10) . . . . ?
C00D C00B C00C C00K 174.5(6) . . . . ?
C00D C00J C00M C00V -178.9(6) . . . . ?
C00D C00J C00T C012 178.1(6) . . . . ?
C00E N004 C00B C00C 0.9(6) . . . . ?
C00E N004 C00B C00D -174.8(5) . . . . ?
C00E C007 C00H C00F -74.6(7) . . . . ?
C00E C007 C00H C00Q 99.4(6) . . . . ?
C00F C00H C00Q C016 -1.1(9) . . . . ?
C00F C00P C013 C016 0.1(10) . . . . ?
C00F C00P C013 C018 179.6(6) . . . . ?
C00G N005 C00A C008 177.4(5) . . . . ?
C00G N005 C00A C00Z -0.1(7) . . . . ?
C00G C006 C007 C00E 8.5(11) . . . . ?
C00G C006 C007 C00H -175.7(5) . . . . ?
C00G C006 C00L C00I 94.5(6) . . . . ?
C00G C006 C00L C00R -79.1(7) . . . . ?
C00G C00Y C00Z C00A 0.6(8) . . . . ?
C00H C007 C00E N004 171.4(5) . . . . ?
C00H C007 C00E C00K -11.2(8) . . . . ?
C00H C00F C00P C013 -0.2(9) . . . . ?
C00H C00Q C016 C013 1.0(11) . . . . ?
C00I C00L C00R C00X 0.4(9) . . . . ?
C00J C00M C00V C015 1.5(10) . . . . ?
C00J C00T C012 C015 -0.1(10) . . . . ?
C00L C006 C007 C00E -172.7(6) . . . . ?
C00L C006 C007 C00H 3.1(8) . . . . ?
C00L C006 C00G N005 -170.1(5) . . . . ?
C00L C006 C00G C00Y 5.6(8) . . . . ?
C00L C00I C00U C00S -0.2(9) . . . . ?
C00L C00R C00X C00S 0.0(9) . . . . ?
C00M C00J C00T C012 0.8(9) . . . . ?
C00M C00V C015 C012 -0.7(10) . . . . ?
C00M C00V C015 C019 179.0(7) . . . . ?
C00O C009 C00W C010 -1.0(9) . . . . ?
C00P C00F C00H C007 174.9(5) . . . . ?
C00P C00F C00H C00Q 0.7(9) . . . . ?
C00P C013 C016 C00Q -0.5(10) . . . . ?
C00T C00J C00M C00V -1.5(9) . . . . ?
C00T C012 C015 C00V 0.1(10) . . . . ?
C00T C012 C015 C019 -179.7(7) . . . . ?
C00U C00I C00L C006 -174.1(5) . . . . ?
C00U C00I C00L C00R -0.3(8) . . . . ?
C00U C00S C00X C00R -0.5(9) . . . . ?
C00W C009 C00O C011 0.2(9) . . . . ?
C00X C00S C00U C00I 0.6(9) . . . . ?
C010 C00N C011 C00O -1.3(10) . . . . ?
C011 C00N C010 C00W 0.5(9) . . . . ?
C014 C00S C00U C00I -178.7(5) . . . . ?
C014 C00S C00X C00R 178.8(6) . . . . ?
C017 C00N C010 C00W 178.2(6) . . . . ?
C017 C00N C011 C00O -179.0(6) . . . . ?
C018 C013 C016 C00Q -179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
