# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1574542'
loop_
_audit_author_name
_audit_author_address
'Bamaprasad Bag'
;CSIR Institute of Minerals and Materials Chemistry Bhubaneswar
India
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H52 N4 O2'
_chemical_formula_sum            'C38 H52 N4 O2'
_chemical_formula_weight         596.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.037(2)
_cell_length_b                   11.821(3)
_cell_length_c                   17.193(4)
_cell_angle_alpha                83.149(3)
_cell_angle_beta                 77.073(2)
_cell_angle_gamma                69.039(3)
_cell_volume                     1670.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1188
_cell_measurement_theta_min      5.63
_cell_measurement_theta_max      21.13

_exptl_crystal_description       'rectangular parallelopiped'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 # start Validation Reply Form
;
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         75 Note  
RESPONSE: The low order reflections (below Theta (min)= 5.63) are excluded. 
With high redundancy in the data collection and an acceptable
data/parameter ratio(>19), this does not present a problem
;
_vrf_PLAT031_3                   
;
PROBLEM: Refined Extinction Parameter Within Range ......      1.000 Sigma
;
_vrf_PLAT220_3                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio
;
_vrf_PLAT230_3                   
;
PROBLEM: Hirshfeld Test Diff for    N2       --C27      .       19.0 s.u.
;
_vrf_PLAT234_3                   
;
PROBLEM: Large Hirshfeld Difference C31      --C32      .       0.27 Ang.
;
_vrf_PLAT241_3                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C30 Check
;
_vrf_PLAT242_3                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C23 Check
;
_vrf_PLAT340_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0104 Ang.
;
_vrf_PLAT360_3                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C23      - C24      .       1.32 Ang. 
;
_vrf_PLAT391_3                   
;
PROBLEM: Deviating Methyl C22       H-C-H Bond Angle ....         98 Degree
RESPONSE:There exists large amount of disorder in the structure. The C- atoms 
of alkyl chain attached to the rigid framework are dynamically disordered 
(being involved in disorder with high thermal motion. leading to these alerts.  
;
_vrf_PLAT911_3                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        429 Report
RESPONSE: These reflections were probably affected by unexpected deviations 
in their intensities and omitted during initial data reduction.
;
_vrf_PLAT921_3                   
;
PROBLEM: R1  in the CIF and FCF Differ by ...............    -0.0200 Check
RESPONSE: The observed reflection data in the FCF and reflection data that are
calculated with the parameters taken from the CIF are expected to differ
due to excluded reflections.
;
_vrf_PLAT926_3                   
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0201 Check 
PROBLEM: R1  in the CIF and FCF Differ by ...............    -0.0200 Check
RESPONSE: The observed reflection data in the FCF and reflection data that are
calculated with the parameters taken from the CIF are expected to differ
due to excluded reflections.
 
# end Validation Reply Form

;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11593
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.628
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5999
_reflns_number_gt                3160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1487P)²+0.6415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.014(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5999
_refine_ls_number_parameters     474
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.3108
_refine_ls_wR_factor_gt          0.2595
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.026

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
O1 O 0.6762(3) 0.2667(2) 0.28663(15) 0.0605(8) Uani 1 1 d . . . . .
O2 O 1.2377(3) -0.0601(3) 0.03658(19) 0.0835(10) Uani 1 1 d . . . . .
N1 N 0.7370(4) 0.0027(3) 0.5116(2) 0.0683(10) Uani 1 1 d . . . . .
N2 N 0.5812(5) 0.5790(4) 0.0923(3) 0.1060(16) Uani 1 1 d . . . . .
N3 N 1.0304(3) 0.0389(3) 0.13452(18) 0.0549(8) Uani 1 1 d . . . . .
N4 N 0.9044(4) 0.0159(3) 0.1129(3) 0.0692(10) Uani 1 1 d . . . . .
C1 C 0.7104(4) 0.1336(3) 0.3947(2) 0.0532(9) Uani 1 1 d . . . . .
C2 C 0.7926(4) 0.0314(3) 0.4339(2) 0.0521(9) Uani 1 1 d . . . . .
C3 C 0.9386(4) -0.0420(3) 0.3902(2) 0.0571(10) Uani 1 1 d . . . . .
C4 C 0.9971(4) -0.0090(3) 0.3148(2) 0.0568(10) Uani 1 1 d . . . . .
C5 C 0.6334(5) 0.4165(3) 0.1883(3) 0.0636(11) Uani 1 1 d . . . . .
C6 C 0.6773(5) 0.4713(4) 0.1168(3) 0.0768(13) Uani 1 1 d . . . . .
C7 C 0.8274(6) 0.4101(4) 0.0706(3) 0.0905(17) Uani 1 1 d . . . . .
C8 C 0.9235(5) 0.3041(4) 0.0959(3) 0.0802(14) Uani 1 1 d . . . . .
C9 C 0.9188(3) 0.0943(3) 0.2758(2) 0.0472(8) Uani 1 1 d . . . . .
C10 C 0.7711(4) 0.1633(3) 0.3177(2) 0.0468(8) Uani 1 1 d . . . . .
C11 C 0.8814(4) 0.2484(3) 0.1679(2) 0.0560(10) Uani 1 1 d . . . . .
C12 C 0.7338(4) 0.3088(3) 0.2130(2) 0.0534(9) Uani 1 1 d . . . . .
C13 C 0.9909(4) 0.1312(3) 0.1940(2) 0.0502(9) Uani 1 1 d . . . . .
C14 C 1.1562(4) 0.1336(3) 0.1905(2) 0.0518(9) Uani 1 1 d . . . . .
C15 C 1.2024(5) 0.1976(4) 0.2367(3) 0.0655(11) Uani 1 1 d . . . . .
C16 C 1.3645(5) 0.1853(5) 0.2215(3) 0.0799(13) Uani 1 1 d . . . . .
C17 C 1.4726(6) 0.1119(5) 0.1636(3) 0.0805(15) Uani 1 1 d . . . . .
C18 C 1.4271(4) 0.0485(4) 0.1175(3) 0.0728(12) Uani 1 1 d . . . . .
C19 C 1.2660(4) 0.0606(3) 0.1329(2) 0.0576(10) Uani 1 1 d . . . . .
C20 C 1.1838(4) 0.0037(3) 0.0937(2) 0.0589(10) Uani 1 1 d . . . . .
C21 C 0.8266(6) -0.1038(4) 0.5512(3) 0.0728(12) Uani 1 1 d . . . . .
C22 C 0.7964(9) -0.2134(6) 0.5379(5) 0.1010(18) Uani 1 1 d . . . . .
C23 C 0.5850(6) 0.0732(6) 0.5556(3) 0.1023(18) Uani 1 1 d . . . . .
H23A H 0.5193 0.1218 0.5180 0.123 Uiso 1 1 calc R U . . .
H23B H 0.5315 0.0184 0.5846 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5885(13) 0.1459(12) 0.6069(9) 0.257(8) Uani 1 1 d . . . . .
H24A H 0.4822 0.1806 0.6383 0.385 Uiso 1 1 calc R U . . .
H24B H 0.6241 0.2094 0.5785 0.385 Uiso 1 1 calc R U . . .
H24C H 0.6618 0.1007 0.6414 0.385 Uiso 1 1 calc R U . . .
C25 C 0.4232(7) 0.6400(5) 0.1373(4) 0.1018(19) Uani 1 1 d . . . . .
C26 C 0.4218(8) 0.7184(6) 0.1973(5) 0.131(2) Uani 1 1 d . . . . .
H26A H 0.4979 0.6732 0.2304 0.196 Uiso 1 1 calc R U . . .
H26B H 0.3156 0.7475 0.2298 0.196 Uiso 1 1 calc R U . . .
H26C H 0.4510 0.7859 0.1712 0.196 Uiso 1 1 calc R U . . .
C27 C 0.6548(11) 0.6508(6) 0.0187(5) 0.157(4) Uani 1 1 d . . . . .
H27A H 0.6010 0.7377 0.0226 0.189 Uiso 1 1 calc R U . . .
H27B H 0.7698 0.6315 0.0152 0.189 Uiso 1 1 calc R U . . .
C28 C 0.6242(14) 0.6085(9) -0.0462(9) 0.194(4) Uani 1 1 d . . . . .
H28A H 0.6760 0.5221 -0.0475 0.292 Uiso 1 1 calc R U . . .
H28B H 0.6656 0.6458 -0.0947 0.292 Uiso 1 1 calc R U . . .
H28C H 0.5098 0.6285 -0.0410 0.292 Uiso 1 1 calc R U . . .
C29 C 0.9197(9) -0.1074(7) 0.1143(6) 0.133(2) Uani 1 1 d . . . . .
H29A H 0.8397 -0.1120 0.0866 0.160 Uiso 1 1 calc R U . . .
H29B H 1.0249 -0.1497 0.0827 0.160 Uiso 1 1 calc R U . . .
C30 C 0.9056(17) -0.1680(9) 0.1815(9) 0.216(6) Uani 1 1 d . . . . .
H30A H 0.8026 -0.1249 0.2144 0.259 Uiso 1 1 calc R U . . .
H30B H 0.9895 -0.1684 0.2083 0.259 Uiso 1 1 calc R U . . .
C31 C 0.9156(11) -0.2993(7) 0.1780(8) 0.177(4) Uani 1 1 d . . . . .
H31A H 0.8336 -0.3018 0.1509 0.212 Uiso 1 1 calc R U . . .
H31B H 1.0206 -0.3461 0.1484 0.212 Uiso 1 1 calc R U . . .
C32 C 0.892(2) -0.3492(11) 0.2558(10) 0.235(6) Uani 1 1 d . . . . .
H32A H 0.9688 -0.3377 0.2826 0.282 Uiso 1 1 calc R U . . .
H32B H 0.7849 -0.3013 0.2830 0.282 Uiso 1 1 calc R U . . .
C33 C 0.9035(14) -0.4662(10) 0.2677(8) 0.184(4) Uani 1 1 d . . . . .
H33A H 1.0148 -0.5135 0.2463 0.221 Uiso 1 1 calc R U . . .
H33B H 0.8383 -0.4794 0.2343 0.221 Uiso 1 1 calc R U . . .
C34 C 0.859(2) -0.5237(16) 0.3507(9) 0.282(10) Uani 1 1 d D . . . .
H34A H 0.8246 -0.5871 0.3380 0.338 Uiso 1 1 calc R U . . .
H34B H 0.9639 -0.5661 0.3646 0.338 Uiso 1 1 calc R U . . .
C35 C 0.765(2) -0.4905(15) 0.4213(12) 0.323(14) Uani 1 1 d D . . . .
H35A H 0.6590 -0.4414 0.4109 0.388 Uiso 1 1 calc R U . . .
H35B H 0.8058 -0.4367 0.4417 0.388 Uiso 1 1 calc R U . . .
C36 C 0.7395(15) -0.5756(12) 0.4866(9) 0.198(4) Uani 1 1 d . . . . .
H36A H 0.6351 -0.5841 0.4909 0.238 Uiso 1 1 calc R U . . .
H36B H 0.8226 -0.6546 0.4774 0.238 Uiso 1 1 calc R U . . .
C37 C 0.746(2) -0.5297(17) 0.5562(12) 0.330(12) Uani 1 1 d . . . . .
H37A H 0.8551 -0.5275 0.5458 0.396 Uiso 1 1 calc R U . . .
H37B H 0.6768 -0.4456 0.5530 0.396 Uiso 1 1 calc R U . . .
C38 C 0.720(2) -0.557(2) 0.6319(10) 0.331(14) Uani 1 1 d . . . . .
H38A H 0.6103 -0.5546 0.6493 0.496 Uiso 1 1 calc R U . . .
H38B H 0.7389 -0.5005 0.6606 0.496 Uiso 1 1 calc R U . . .
H38C H 0.7919 -0.6376 0.6421 0.496 Uiso 1 1 calc R U . . .
H1 H 0.609(4) 0.196(3) 0.4129(15) 0.056(9) Uiso 1 1 d . . . . .
H3 H 1.002(4) -0.117(3) 0.416(2) 0.056(9) Uiso 1 1 d . . . . .
H5 H 0.538(5) 0.451(3) 0.224(2) 0.064(11) Uiso 1 1 d . . . . .
H4 H 1.099(5) -0.068(4) 0.284(3) 0.072(11) Uiso 1 1 d . . . . .
H8 H 1.028(6) 0.262(4) 0.061(3) 0.090(13) Uiso 1 1 d . . . . .
H15 H 1.127(5) 0.254(4) 0.283(3) 0.079(12) Uiso 1 1 d . . . . .
H16 H 1.404(5) 0.241(4) 0.255(3) 0.090(14) Uiso 1 1 d . . . . .
H18 H 1.505(5) -0.005(4) 0.071(3) 0.078(12) Uiso 1 1 d . . . . .
H17 H 1.574(8) 0.108(5) 0.150(4) 0.13(2) Uiso 1 1 d . . . . .
H7 H 0.878(6) 0.4436(19) 0.026(4) 0.106(16) Uiso 1 1 d . . . . .
H1N4 H 0.906(6) 0.043(3) 0.062(4) 0.11(2) Uiso 1 1 d . . . . .
H21B H 0.945(5) -0.121(4) 0.532(3) 0.074(12) Uiso 1 1 d . . . . .
H21A H 0.803(4) -0.081(3) 0.610(3) 0.065(11) Uiso 1 1 d . . . . .
H22B H 0.869(7) -0.287(6) 0.575(4) 0.127(19) Uiso 1 1 d . . . . .
H22A H 0.822(7) -0.228(5) 0.475(4) 0.116(19) Uiso 1 1 d . . . . .
H22C H 0.690(8) -0.209(5) 0.567(4) 0.13(2) Uiso 1 1 d . . . . .
H25A H 0.357(6) 0.686(4) 0.104(3) 0.085(14) Uiso 1 1 d . . . . .
H25B H 0.371(6) 0.573(5) 0.164(3) 0.095(15) Uiso 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
O1 C10 1.347(4) . ?
O1 C12 1.364(4) . ?
O2 C20 1.213(5) . ?
N1 C2 1.366(5) . ?
N1 C21 1.421(5) . ?
N1 C23 1.421(6) . ?
N2 C6 1.340(5) . ?
N2 C25 1.436(6) . ?
N2 C27 1.592(9) . ?
N3 C20 1.345(4) . ?
N3 N4 1.394(4) . ?
N3 C13 1.479(5) . ?
N4 C29 1.412(8) . ?
N4 H1N4 0.89(6) . ?
C1 C2 1.362(5) . ?
C1 C10 1.370(5) . ?
C1 H1 0.96(4) . ?
C2 C3 1.397(5) . ?
C3 C4 1.355(5) . ?
C3 H3 0.98(4) . ?
C4 C9 1.356(5) . ?
C4 H4 1.01(4) . ?
C5 C12 1.357(5) . ?
C5 C6 1.365(6) . ?
C5 H5 0.92(4) . ?
C6 C7 1.396(6) . ?
C7 C8 1.333(6) . ?
C7 H7 0.92(5) . ?
C8 C11 1.372(5) . ?
C8 H8 0.99(5) . ?
C9 C10 1.377(4) . ?
C9 C13 1.496(5) . ?
C11 C12 1.371(5) . ?
C11 C13 1.473(4) . ?
C13 C14 1.492(5) . ?
C14 C19 1.365(5) . ?
C14 C15 1.377(6) . ?
C15 C16 1.385(6) . ?
C15 H15 1.05(5) . ?
C16 C17 1.366(7) . ?
C16 H16 1.12(5) . ?
C17 C18 1.366(7) . ?
C17 H17 0.88(6) . ?
C18 C19 1.378(5) . ?
C18 H18 1.04(5) . ?
C19 C20 1.465(6) . ?
C21 C22 1.469(8) . ?
C21 H21B 1.00(4) . ?
C21 H21A 1.03(5) . ?
C22 H22B 1.11(7) . ?
C22 H22A 1.08(7) . ?
C22 H22C 0.97(7) . ?
C23 C24 1.315(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.462(10) . ?
C25 H25A 0.91(5) . ?
C25 H25B 1.06(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.394(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.291(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.530(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.399(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.342(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.538(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.328(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.451(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.39(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.294(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C10 O1 C12 118.5(2) . . ?
C2 N1 C21 120.8(3) . . ?
C2 N1 C23 122.5(3) . . ?
C21 N1 C23 116.6(4) . . ?
C6 N2 C25 122.1(4) . . ?
C6 N2 C27 118.7(4) . . ?
C25 N2 C27 118.5(4) . . ?
C20 N3 N4 124.6(3) . . ?
C20 N3 C13 115.0(3) . . ?
N4 N3 C13 118.8(3) . . ?
N3 N4 C29 115.9(4) . . ?
N3 N4 H1N4 105(3) . . ?
C29 N4 H1N4 106(2) . . ?
C2 C1 C10 121.4(3) . . ?
C2 C1 H1 130.0(13) . . ?
C10 C1 H1 108.7(13) . . ?
C1 C2 N1 122.2(3) . . ?
C1 C2 C3 116.0(3) . . ?
N1 C2 C3 121.8(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119(2) . . ?
C2 C3 H3 119(2) . . ?
C3 C4 C9 123.3(3) . . ?
C3 C4 H4 118(2) . . ?
C9 C4 H4 118(2) . . ?
C12 C5 C6 120.9(4) . . ?
C12 C5 H5 116(2) . . ?
C6 C5 H5 123(2) . . ?
N2 C6 C5 121.7(4) . . ?
N2 C6 C7 121.5(4) . . ?
C5 C6 C7 116.8(4) . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 113(2) . . ?
C6 C7 H7 125(2) . . ?
C7 C8 C11 122.6(4) . . ?
C7 C8 H8 119(3) . . ?
C11 C8 H8 118(3) . . ?
C4 C9 C10 115.2(3) . . ?
C4 C9 C13 121.9(3) . . ?
C10 C9 C13 122.9(3) . . ?
O1 C10 C1 114.7(3) . . ?
O1 C10 C9 122.5(3) . . ?
C1 C10 C9 122.8(3) . . ?
C12 C11 C8 116.0(3) . . ?
C12 C11 C13 123.0(3) . . ?
C8 C11 C13 121.1(3) . . ?
C5 C12 O1 114.4(3) . . ?
C5 C12 C11 122.6(3) . . ?
O1 C12 C11 123.0(3) . . ?
C11 C13 N3 110.5(3) . . ?
C11 C13 C14 112.2(3) . . ?
N3 C13 C14 99.3(3) . . ?
C11 C13 C9 109.9(3) . . ?
N3 C13 C9 113.0(3) . . ?
C14 C13 C9 111.7(3) . . ?
C19 C14 C15 121.2(3) . . ?
C19 C14 C13 110.9(3) . . ?
C15 C14 C13 127.9(3) . . ?
C14 C15 C16 117.0(4) . . ?
C14 C15 H15 127(2) . . ?
C16 C15 H15 116(2) . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 120(2) . . ?
C15 C16 H16 119(2) . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 115(4) . . ?
C16 C17 H17 123(4) . . ?
C17 C18 C19 116.8(4) . . ?
C17 C18 H18 124(2) . . ?
C19 C18 H18 119(2) . . ?
C14 C19 C18 121.8(4) . . ?
C14 C19 C20 109.4(3) . . ?
C18 C19 C20 128.7(4) . . ?
O2 C20 N3 126.1(4) . . ?
O2 C20 C19 129.1(3) . . ?
N3 C20 C19 104.8(3) . . ?
N1 C21 C22 113.9(5) . . ?
N1 C21 H21B 110(2) . . ?
C22 C21 H21B 106(2) . . ?
N1 C21 H21A 105(2) . . ?
C22 C21 H21A 116(2) . . ?
H21B C21 H21A 106(3) . . ?
C21 C22 H22B 106(3) . . ?
C21 C22 H22A 110(3) . . ?
H22B C22 H22A 116(5) . . ?
C21 C22 H22C 109(4) . . ?
H22B C22 H22C 99(5) . . ?
H22A C22 H22C 116(5) . . ?
C24 C23 N1 116.3(7) . . ?
C24 C23 H23A 108.2 . . ?
N1 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
N1 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 113.9(6) . . ?
N2 C25 H25A 110(3) . . ?
C26 C25 H25A 108(3) . . ?
N2 C25 H25B 108(3) . . ?
C26 C25 H25B 111(3) . . ?
H25A C25 H25B 105(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N2 102.3(9) . . ?
C28 C27 H27A 111.3 . . ?
N2 C27 H27A 111.3 . . ?
C28 C27 H27B 111.4 . . ?
N2 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 120.2(9) . . ?
C30 C29 H29A 107.3 . . ?
N4 C29 H29A 107.3 . . ?
C30 C29 H29B 107.2 . . ?
N4 C29 H29B 107.3 . . ?
H29A C29 H29B 106.9 . . ?
C29 C30 C31 117.0(12) . . ?
C29 C30 H30A 108.0 . . ?
C31 C30 H30A 108.0 . . ?
C29 C30 H30B 108.1 . . ?
C31 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C32 C31 C30 109.2(12) . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C31 119.9(13) . . ?
C33 C32 H32A 107.4 . . ?
C31 C32 H32A 107.4 . . ?
C33 C32 H32B 107.3 . . ?
C31 C32 H32B 107.3 . . ?
H32A C32 H32B 106.9 . . ?
C32 C33 C34 123.1(14) . . ?
C32 C33 H33A 106.5 . . ?
C34 C33 H33A 106.7 . . ?
C32 C33 H33B 106.5 . . ?
C34 C33 H33B 106.5 . . ?
H33A C33 H33B 106.5 . . ?
C35 C34 C33 139.1(15) . . ?
C35 C34 H34A 102.3 . . ?
C33 C34 H34A 102.4 . . ?
C35 C34 H34B 102.2 . . ?
C33 C34 H34B 102.2 . . ?
H34A C34 H34B 104.9 . . ?
C34 C35 C36 123.6(15) . . ?
C34 C35 H35A 106.3 . . ?
C36 C35 H35A 106.5 . . ?
C34 C35 H35B 106.4 . . ?
C36 C35 H35B 106.5 . . ?
H35A C35 H35B 106.5 . . ?
C37 C36 C35 107.3(12) . . ?
C37 C36 H36A 110.3 . . ?
C35 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C36 136.5(15) . . ?
C38 C37 H37A 102.9 . . ?
C36 C37 H37A 103.0 . . ?
C38 C37 H37B 103.2 . . ?
C36 C37 H37B 103.0 . . ?
H37A C37 H37B 105.1 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C20 N3 N4 C29 64.0(6) . . . . ?
C13 N3 N4 C29 -131.1(5) . . . . ?
C10 C1 C2 N1 177.5(3) . . . . ?
C10 C1 C2 C3 -1.7(5) . . . . ?
C21 N1 C2 C1 -179.1(4) . . . . ?
C23 N1 C2 C1 4.0(7) . . . . ?
C21 N1 C2 C3 0.1(6) . . . . ?
C23 N1 C2 C3 -176.8(5) . . . . ?
C1 C2 C3 C4 3.1(6) . . . . ?
N1 C2 C3 C4 -176.1(4) . . . . ?
C2 C3 C4 C9 -1.4(6) . . . . ?
C25 N2 C6 C5 -3.4(9) . . . . ?
C27 N2 C6 C5 166.5(6) . . . . ?
C25 N2 C6 C7 176.8(6) . . . . ?
C27 N2 C6 C7 -13.3(9) . . . . ?
C12 C5 C6 N2 -178.6(5) . . . . ?
C12 C5 C6 C7 1.3(7) . . . . ?
N2 C6 C7 C8 178.9(6) . . . . ?
C5 C6 C7 C8 -0.9(9) . . . . ?
C6 C7 C8 C11 0.5(9) . . . . ?
C3 C4 C9 C10 -1.8(6) . . . . ?
C3 C4 C9 C13 176.7(4) . . . . ?
C12 O1 C10 C1 174.2(3) . . . . ?
C12 O1 C10 C9 -4.7(5) . . . . ?
C2 C1 C10 O1 179.7(3) . . . . ?
C2 C1 C10 C9 -1.5(6) . . . . ?
C4 C9 C10 O1 -178.1(3) . . . . ?
C13 C9 C10 O1 3.5(5) . . . . ?
C4 C9 C10 C1 3.2(5) . . . . ?
C13 C9 C10 C1 -175.3(3) . . . . ?
C7 C8 C11 C12 -0.3(8) . . . . ?
C7 C8 C11 C13 -179.9(5) . . . . ?
C6 C5 C12 O1 178.0(4) . . . . ?
C6 C5 C12 C11 -1.2(7) . . . . ?
C10 O1 C12 C5 -176.7(3) . . . . ?
C10 O1 C12 C11 2.4(5) . . . . ?
C8 C11 C12 C5 0.6(6) . . . . ?
C13 C11 C12 C5 -179.7(4) . . . . ?
C8 C11 C12 O1 -178.5(4) . . . . ?
C13 C11 C12 O1 1.1(6) . . . . ?
C12 C11 C13 N3 123.1(4) . . . . ?
C8 C11 C13 N3 -57.3(5) . . . . ?
C12 C11 C13 C14 -127.1(4) . . . . ?
C8 C11 C13 C14 52.5(5) . . . . ?
C12 C11 C13 C9 -2.2(5) . . . . ?
C8 C11 C13 C9 177.4(4) . . . . ?
C20 N3 C13 C11 110.3(3) . . . . ?
N4 N3 C13 C11 -56.0(4) . . . . ?
C20 N3 C13 C14 -7.7(4) . . . . ?
N4 N3 C13 C14 -174.0(3) . . . . ?
C20 N3 C13 C9 -126.1(3) . . . . ?
N4 N3 C13 C9 67.6(4) . . . . ?
C4 C9 C13 C11 -178.3(3) . . . . ?
C10 C9 C13 C11 0.1(5) . . . . ?
C4 C9 C13 N3 57.8(4) . . . . ?
C10 C9 C13 N3 -123.8(3) . . . . ?
C4 C9 C13 C14 -53.2(4) . . . . ?
C10 C9 C13 C14 125.2(4) . . . . ?
C11 C13 C14 C19 -112.3(3) . . . . ?
N3 C13 C14 C19 4.3(3) . . . . ?
C9 C13 C14 C19 123.8(3) . . . . ?
C11 C13 C14 C15 67.8(5) . . . . ?
N3 C13 C14 C15 -175.5(3) . . . . ?
C9 C13 C14 C15 -56.1(5) . . . . ?
C19 C14 C15 C16 0.6(5) . . . . ?
C13 C14 C15 C16 -179.6(3) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C15 C14 C19 C18 -0.8(5) . . . . ?
C13 C14 C19 C18 179.3(3) . . . . ?
C15 C14 C19 C20 179.7(3) . . . . ?
C13 C14 C19 C20 -0.2(4) . . . . ?
C17 C18 C19 C14 0.9(6) . . . . ?
C17 C18 C19 C20 -179.6(4) . . . . ?
N4 N3 C20 O2 -5.9(6) . . . . ?
C13 N3 C20 O2 -171.3(4) . . . . ?
N4 N3 C20 C19 173.2(3) . . . . ?
C13 N3 C20 C19 7.8(4) . . . . ?
C14 C19 C20 O2 174.6(4) . . . . ?
C18 C19 C20 O2 -4.9(7) . . . . ?
C14 C19 C20 N3 -4.5(4) . . . . ?
C18 C19 C20 N3 176.0(4) . . . . ?
C2 N1 C21 C22 -85.1(6) . . . . ?
C23 N1 C21 C22 92.0(7) . . . . ?
C2 N1 C23 C24 -102.6(10) . . . . ?
C21 N1 C23 C24 80.4(10) . . . . ?
C6 N2 C25 C26 88.0(7) . . . . ?
C27 N2 C25 C26 -81.9(8) . . . . ?
C6 N2 C27 C28 90.5(8) . . . . ?
C25 N2 C27 C28 -99.3(8) . . . . ?
N3 N4 C29 C30 70.4(10) . . . . ?
N4 C29 C30 C31 177.1(7) . . . . ?
C29 C30 C31 C32 -177.7(11) . . . . ?
C30 C31 C32 C33 -176.5(12) . . . . ?
C31 C32 C33 C34 -172.3(14) . . . . ?
C32 C33 C34 C35 25(4) . . . . ?
C33 C34 C35 C36 173(2) . . . . ?
C34 C35 C36 C37 137(2) . . . . ?
C35 C36 C37 C38 173(2) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_6-Cu(II)
_database_code_depnum_ccdc_archive 'CCDC 1574545'
loop_
_audit_author_name
_audit_author_address
'Bamaprasad Bag'
;CSIR Institute of Minerals and Materials Chemistry Bhubaneswar
India
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[(C44H64N4O2)2.Cu(ClO4)2]'
_chemical_formula_sum            'C88 H128 Cl2 Cu N8 O12'
_chemical_formula_weight         1624.42

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'
Cl Cl 0.1484 0.1585 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.492(2)
_cell_length_b                   22.470(2)
_cell_length_c                   14.213(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.15(1)
_cell_angle_gamma                90.00
_cell_volume                     4254.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Block
_exptl_crystal_colour            reddish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 # start Validation Reply Form
;
_vrf_PLAT220_6-CuII              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.3 Ratio 
RESPONSE:The disorder in the perchlorate anion of the structure is of 
dynamic nature, therefore, the alert is probably generated.

# end Validation Reply Form

;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51204
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7590
_reflns_number_gt                5891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP 3 and DIAMOND 3.0'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+10.9015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7590
_refine_ls_number_parameters     623
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.0227(2) Uani 1 2 d S . P . .
Cl1 Cl 0.04476(8) 0.13389(4) 0.18497(6) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.90647(18) -0.01127(10) 0.60364(16) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.60618(18) 0.03526(11) 0.44578(18) 0.0229(6) Uani 1 1 d . . . . .
O3 O 0.0217(3) 0.07302(15) 0.1752(2) 0.0604(10) Uani 1 1 d . . . . .
O4 O 0.1355(3) 0.14778(18) 0.1481(3) 0.0591(10) Uani 1 1 d . . . . .
O5 O -0.0347(3) 0.16719(13) 0.1309(2) 0.0425(8) Uani 1 1 d . . . . .
O6 O 0.0562(2) 0.15157(15) 0.28297(19) 0.0413(8) Uani 1 1 d . . . . .
N1 N 0.8951(2) 0.12343(13) 0.8542(2) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.9278(2) -0.16339(13) 0.3803(2) 0.0205(7) Uani 1 1 d . . . . .
N3 N 0.5163(2) 0.12258(14) 0.4548(2) 0.0262(7) Uani 1 1 d . . . . .
N4 N 0.4481(2) 0.08412(14) 0.4993(2) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.8979(3) 0.05476(17) 0.7259(3) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.8728(3) 0.11035(16) 0.7607(2) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.8244(3) 0.15241(17) 0.6932(3) 0.0205(8) Uani 1 1 d . . . . .
C4 C 0.8024(3) 0.13932(16) 0.5988(2) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.9165(3) -0.08542(16) 0.4931(3) 0.0194(7) Uani 1 1 d . . . . .
C6 C 0.9003(3) -0.10788(16) 0.3991(2) 0.0202(8) Uani 1 1 d . . . . .
C7 C 0.8521(3) -0.06870(16) 0.3257(3) 0.0219(8) Uani 1 1 d . . . . .
C8 C 0.8252(3) -0.01259(16) 0.3455(3) 0.0209(8) Uani 1 1 d . . . . .
C9 C 0.8094(2) 0.06669(15) 0.4653(2) 0.0176(7) Uani 1 1 d . . . . .
C10 C 0.8278(2) 0.08379(15) 0.5617(2) 0.0178(7) Uani 1 1 d . . . . .
C11 C 0.8763(2) 0.04287(15) 0.6302(2) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.8409(3) 0.01077(15) 0.4393(2) 0.0183(7) Uani 1 1 d . . . . .
C13 C 0.8882(2) -0.02849(16) 0.5105(2) 0.0177(7) Uani 1 1 d . . . . .
C14 C 0.7629(3) 0.10956(15) 0.3911(2) 0.0173(7) Uani 1 1 d . . . . .
C15 C 0.8241(3) 0.13635(16) 0.3332(2) 0.0211(8) Uani 1 1 d . . . . .
C16 C 0.7856(3) 0.17816(17) 0.2656(3) 0.0246(8) Uani 1 1 d . . . . .
C17 C 0.6857(3) 0.19367(17) 0.2557(3) 0.0262(9) Uani 1 1 d . . . . .
C18 C 0.6235(3) 0.16712(17) 0.3115(3) 0.0251(8) Uani 1 1 d . . . . .
C19 C 0.6606(3) 0.12433(16) 0.3792(2) 0.0211(8) Uani 1 1 d . . . . .
C20 C 0.5895(3) 0.09189(16) 0.4318(2) 0.0211(8) Uani 1 1 d . . . . .
C21 C 0.8888(3) 0.18342(17) 0.8928(3) 0.0260(8) Uani 1 1 d . . . . .
C22 C 0.7914(4) 0.1958(2) 0.9292(3) 0.0368(10) Uani 1 1 d . . . . .
C23 C 0.9383(3) 0.07827(18) 0.9243(3) 0.0253(8) Uani 1 1 d . . . . .
C24 C 1.0510(3) 0.0737(2) 0.9341(3) 0.0330(10) Uani 1 1 d . . . . .
C25 C 0.9107(3) -0.18820(18) 0.2827(3) 0.0249(8) Uani 1 1 d . . . . .
C26 C 0.8051(3) -0.2110(2) 0.2520(3) 0.0334(10) Uani 1 1 d . . . . .
C27 C 0.9666(3) -0.20417(18) 0.4580(3) 0.0235(8) Uani 1 1 d . . . . .
C28 C 0.8859(3) -0.2285(2) 0.5104(3) 0.0294(9) Uani 1 1 d . . . . .
C29 C 0.3443(3) 0.09422(19) 0.4462(3) 0.0355(10) Uani 1 1 d . . . . .
H29A H 0.3362 0.1364 0.4325 0.043 Uiso 1 1 calc R U . . .
H29B H 0.2965 0.0835 0.4876 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3180(4) 0.0605(2) 0.3542(3) 0.0463(12) Uani 1 1 d . . . . .
H30A H 0.3248 0.0185 0.3693 0.056 Uiso 1 1 calc R U . . .
H30B H 0.2475 0.0677 0.3308 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3729(4) 0.0718(2) 0.2750(4) 0.0512(13) Uani 1 1 d . . . . .
H31A H 0.4424 0.0600 0.2937 0.061 Uiso 1 1 calc R U . . .
H31B H 0.3718 0.1141 0.2616 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3283(5) 0.0380(3) 0.1838(4) 0.0763(19) Uani 1 1 d . . . . .
H32A H 0.3234 -0.0040 0.1986 0.092 Uiso 1 1 calc R U . . .
H32B H 0.2610 0.0526 0.1615 0.092 Uiso 1 1 calc R U . . .
C33 C 0.3911(7) 0.0450(3) 0.1047(5) 0.099(3) Uani 1 1 d . U . . .
H33A H 0.4535 0.0237 0.1241 0.119 Uiso 1 1 calc R U . . .
H33B H 0.4079 0.0868 0.1013 0.119 Uiso 1 1 calc R U . . .
C34 C 0.3485(6) 0.0246(4) 0.0040(6) 0.100(2) Uani 1 1 d D U . . .
H34A H 0.2858 0.0453 -0.0172 0.120 Uiso 1 1 calc R U . . .
H34B H 0.3950 0.0353 -0.0387 0.120 Uiso 1 1 calc R U . . .
C35 C 0.3316(6) -0.0363(4) -0.0013(5) 0.103(3) Uani 1 1 d D U . . .
H35A H 0.2795 -0.0466 0.0357 0.124 Uiso 1 1 calc R U . . .
H35B H 0.3925 -0.0572 0.0259 0.124 Uiso 1 1 calc R U . . .
C36 C 0.2989(9) -0.0565(4) -0.1073(6) 0.144(5) Uani 1 1 d D U . . .
H36A H 0.2333 -0.0411 -0.1307 0.215 Uiso 1 1 calc R U . . .
H36B H 0.2976 -0.0991 -0.1104 0.215 Uiso 1 1 calc R U . . .
H36C H 0.3459 -0.0415 -0.1456 0.215 Uiso 1 1 calc R U . . .
C37 C 0.4510(3) 0.10624(19) 0.5982(3) 0.0331(9) Uani 1 1 d . . . . .
H37A H 0.3959 0.0886 0.6248 0.040 Uiso 1 1 calc R U . . .
H37B H 0.4414 0.1490 0.5966 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5478(3) 0.0920(2) 0.6618(3) 0.0380(10) Uani 1 1 d . . . . .
H38A H 0.6028 0.0964 0.6259 0.046 Uiso 1 1 calc R U . . .
H38B H 0.5464 0.0509 0.6822 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5664(4) 0.1319(3) 0.7489(4) 0.0506(13) Uani 1 1 d . . . . .
H39A H 0.6253 0.1172 0.7905 0.061 Uiso 1 1 calc R U . . .
H39B H 0.5824 0.1714 0.7282 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4834(4) 0.1377(3) 0.8064(4) 0.0634(17) Uani 1 1 d . . . . .
H40A H 0.4652 0.0984 0.8262 0.076 Uiso 1 1 calc R U . . .
H40B H 0.4251 0.1546 0.7668 0.076 Uiso 1 1 calc R U . . .
C41 C 0.5131(4) 0.1778(3) 0.8971(4) 0.0572(14) Uani 1 1 d . . . . .
H41A H 0.5685 0.1589 0.9382 0.069 Uiso 1 1 calc R U . . .
H41B H 0.5373 0.2156 0.8769 0.069 Uiso 1 1 calc R U . . .
C42 C 0.4301(4) 0.1902(3) 0.9558(4) 0.0588(15) Uani 1 1 d . . . . .
H42A H 0.3838 0.2189 0.9222 0.071 Uiso 1 1 calc R U . . .
H42B H 0.3930 0.1537 0.9614 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4677(4) 0.2132(3) 1.0532(4) 0.0593(14) Uani 1 1 d . . . . .
H43A H 0.5035 0.2502 1.0475 0.071 Uiso 1 1 calc R U . . .
H43B H 0.5152 0.1849 1.0862 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3868(4) 0.2241(3) 1.1118(4) 0.0583(14) Uani 1 1 d . . . . .
H44A H 0.3394 0.2522 1.0798 0.087 Uiso 1 1 calc R U . . .
H44B H 0.4159 0.2398 1.1728 0.087 Uiso 1 1 calc R U . . .
H44C H 0.3531 0.1874 1.1205 0.087 Uiso 1 1 calc R U . . .
H1 H 0.927(3) 0.0274(19) 0.760(3) 0.019(10) Uiso 1 1 d . . . . .
H3 H 0.810(3) 0.1877(19) 0.716(3) 0.024(10) Uiso 1 1 d . . . . .
H4 H 0.770(3) 0.1650(17) 0.557(3) 0.014(9) Uiso 1 1 d . . . . .
H5 H 0.941(3) -0.1062(17) 0.542(3) 0.015(9) Uiso 1 1 d . . . . .
H7 H 0.839(3) -0.0806(17) 0.267(3) 0.021(10) Uiso 1 1 d . . . . .
H8 H 0.795(3) 0.0091(17) 0.299(3) 0.019(10) Uiso 1 1 d . . . . .
H15 H 0.887(3) 0.1264(17) 0.343(3) 0.018(10) Uiso 1 1 d . . . . .
H16 H 0.825(3) 0.1942(18) 0.230(3) 0.025(11) Uiso 1 1 d . . . . .
H17 H 0.660(3) 0.2182(19) 0.210(3) 0.029(11) Uiso 1 1 d . . . . .
H18 H 0.559(3) 0.1758(19) 0.306(3) 0.028(11) Uiso 1 1 d . . . . .
H27A H 1.015(3) -0.1859(17) 0.497(3) 0.017(9) Uiso 1 1 d . . . . .
H25B H 0.928(3) -0.1581(17) 0.241(3) 0.014(9) Uiso 1 1 d . . . . .
H25A H 0.961(3) -0.2214(17) 0.280(2) 0.018(9) Uiso 1 1 d . . . . .
H23B H 0.919(3) 0.089(2) 0.980(3) 0.036(12) Uiso 1 1 d . . . . .
H21A H 0.942(3) 0.1888(16) 0.943(3) 0.016(9) Uiso 1 1 d . . . . .
H23A H 0.908(3) 0.0421(18) 0.904(3) 0.017(9) Uiso 1 1 d . . . . .
H27B H 0.998(3) -0.2344(18) 0.430(3) 0.020(10) Uiso 1 1 d . . . . .
H21B H 0.898(3) 0.2138(19) 0.845(3) 0.026(10) Uiso 1 1 d . . . . .
H22A H 0.734(3) 0.1917(19) 0.881(3) 0.032(11) Uiso 1 1 d . . . . .
H28C H 0.913(3) -0.2494(19) 0.568(3) 0.029(11) Uiso 1 1 d . . . . .
H24C H 1.071(3) 0.0609(18) 0.879(3) 0.027(11) Uiso 1 1 d . . . . .
H22B H 0.780(4) 0.165(2) 0.971(4) 0.046(14) Uiso 1 1 d . . . . .
H24B H 1.083(3) 0.110(2) 0.950(3) 0.025(11) Uiso 1 1 d . . . . .
H28A H 0.843(3) -0.199(2) 0.529(3) 0.034(12) Uiso 1 1 d . . . . .
H24A H 1.072(3) 0.047(2) 0.987(3) 0.040(12) Uiso 1 1 d . . . . .
H26C H 0.795(3) -0.244(2) 0.288(3) 0.035(12) Uiso 1 1 d . . . . .
H26B H 0.795(3) -0.229(2) 0.182(3) 0.042(12) Uiso 1 1 d . . . . .
H28B H 0.844(4) -0.253(2) 0.472(3) 0.045(13) Uiso 1 1 d . . . . .
H22C H 0.792(4) 0.238(2) 0.954(3) 0.048(14) Uiso 1 1 d . . . . .
H26A H 0.754(4) -0.184(2) 0.259(3) 0.039(13) Uiso 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 O2 1.904(2) 3_656 ?
Cu1 O2 1.904(2) . ?
Cu1 N4 2.015(3) . ?
Cu1 N4 2.015(3) 3_656 ?
Cl1 O3 1.405(3) . ?
Cl1 O5 1.428(3) . ?
Cl1 O6 1.433(3) . ?
Cl1 O4 1.440(4) . ?
O1 C11 1.355(4) . ?
O1 C13 1.363(4) . ?
O2 C20 1.302(4) . ?
N1 C2 1.348(4) . ?
N1 C21 1.463(5) . ?
N1 C23 1.475(5) . ?
N2 C6 1.341(5) . ?
N2 C27 1.465(5) . ?
N2 C25 1.479(4) . ?
N3 C20 1.290(5) . ?
N3 N4 1.475(4) . ?
N4 C37 1.486(5) . ?
N4 C29 1.499(5) . ?
C1 C11 1.370(5) . ?
C1 C2 1.405(5) . ?
C2 C3 1.429(5) . ?
C3 C4 1.359(5) . ?
C4 C10 1.418(5) . ?
C5 C13 1.369(5) . ?
C5 C6 1.411(5) . ?
C6 C7 1.439(5) . ?
C7 C8 1.354(5) . ?
C8 C12 1.417(5) . ?
C9 C12 1.395(5) . ?
C9 C10 1.407(5) . ?
C9 C14 1.491(5) . ?
C10 C11 1.422(5) . ?
C12 C13 1.416(5) . ?
C14 C15 1.393(5) . ?
C14 C19 1.402(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.378(6) . ?
C17 C18 1.379(6) . ?
C18 C19 1.396(5) . ?
C19 C20 1.496(5) . ?
C21 C22 1.513(6) . ?
C23 C24 1.509(6) . ?
C25 C26 1.512(6) . ?
C27 C28 1.516(6) . ?
C29 C30 1.504(7) . ?
C30 C31 1.464(7) . ?
C31 C32 1.540(7) . ?
C32 C33 1.519(10) . ?
C33 C34 1.526(10) . ?
C34 C35 1.388(10) . ?
C35 C36 1.568(9) . ?
C37 C38 1.499(6) . ?
C38 C39 1.517(6) . ?
C39 C40 1.492(7) . ?
C40 C41 1.573(8) . ?
C41 C42 1.525(7) . ?
C42 C43 1.489(7) . ?
C43 C44 1.496(7) . ?

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
O2 Cu1 O2 180.0 3_656 . ?
O2 Cu1 N4 96.25(11) 3_656 . ?
O2 Cu1 N4 83.75(11) . . ?
O2 Cu1 N4 83.75(11) 3_656 3_656 ?
O2 Cu1 N4 96.25(11) . 3_656 ?
N4 Cu1 N4 180.0 . 3_656 ?
O3 Cl1 O5 108.7(2) . . ?
O3 Cl1 O6 110.7(2) . . ?
O5 Cl1 O6 109.49(19) . . ?
O3 Cl1 O4 111.3(2) . . ?
O5 Cl1 O4 107.4(2) . . ?
O6 Cl1 O4 109.1(2) . . ?
C11 O1 C13 120.6(3) . . ?
C20 O2 Cu1 110.2(2) . . ?
C2 N1 C21 123.6(3) . . ?
C2 N1 C23 121.2(3) . . ?
C21 N1 C23 114.9(3) . . ?
C6 N2 C27 120.6(3) . . ?
C6 N2 C25 122.1(3) . . ?
C27 N2 C25 117.0(3) . . ?
C20 N3 N4 110.5(3) . . ?
N3 N4 C37 106.6(3) . . ?
N3 N4 C29 106.9(3) . . ?
C37 N4 C29 108.0(3) . . ?
N3 N4 Cu1 108.2(2) . . ?
C37 N4 Cu1 110.6(2) . . ?
C29 N4 Cu1 116.1(3) . . ?
C11 C1 C2 119.9(3) . . ?
N1 C2 C1 120.9(3) . . ?
N1 C2 C3 121.6(3) . . ?
C1 C2 C3 117.5(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C10 122.0(3) . . ?
C13 C5 C6 120.0(3) . . ?
N2 C6 C5 121.0(3) . . ?
N2 C6 C7 122.1(3) . . ?
C5 C6 C7 116.9(3) . . ?
C8 C7 C6 121.6(3) . . ?
C7 C8 C12 122.4(3) . . ?
C12 C9 C10 119.3(3) . . ?
C12 C9 C14 120.5(3) . . ?
C10 C9 C14 120.1(3) . . ?
C9 C10 C4 126.0(3) . . ?
C9 C10 C11 118.8(3) . . ?
C4 C10 C11 115.2(3) . . ?
O1 C11 C1 115.2(3) . . ?
O1 C11 C10 121.0(3) . . ?
C1 C11 C10 123.8(3) . . ?
C9 C12 C13 119.6(3) . . ?
C9 C12 C8 125.2(3) . . ?
C13 C12 C8 115.2(3) . . ?
O1 C13 C5 115.4(3) . . ?
O1 C13 C12 120.6(3) . . ?
C5 C13 C12 124.0(3) . . ?
C15 C14 C19 119.4(3) . . ?
C15 C14 C9 118.3(3) . . ?
C19 C14 C9 122.3(3) . . ?
C16 C15 C14 120.7(4) . . ?
C17 C16 C15 119.8(4) . . ?
C16 C17 C18 120.4(4) . . ?
C17 C18 C19 120.7(4) . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 C20 119.4(3) . . ?
C14 C19 C20 121.4(3) . . ?
N3 C20 O2 127.2(3) . . ?
N3 C20 C19 116.4(3) . . ?
O2 C20 C19 116.3(3) . . ?
N1 C21 C22 113.8(4) . . ?
N1 C23 C24 113.2(3) . . ?
N2 C25 C26 113.5(3) . . ?
N2 C27 C28 113.4(3) . . ?
N4 C29 C30 115.7(4) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 112.6(5) . . ?
C33 C32 C31 112.5(6) . . ?
C32 C33 C34 119.5(8) . . ?
C35 C34 C33 112.3(7) . . ?
C34 C35 C36 110.8(7) . . ?
N4 C37 C38 112.8(3) . . ?
C37 C38 C39 112.4(4) . . ?
C40 C39 C38 117.2(4) . . ?
C39 C40 C41 112.5(5) . . ?
C42 C41 C40 116.1(4) . . ?
C43 C42 C41 113.6(4) . . ?
C42 C43 C44 113.8(5) . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
