# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cuvlla
_database_code_depnum_ccdc_archive 'CCDC 1889392'
loop_
_audit_author_name
_audit_author_address
'Alexander Blake'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;

_refine_special_details          
; 
The hydrogen atoms of the half-occupied water molecule were not located
but they are included in the formula and in all values calculated from it. 
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H45 Cl2 Cu N9 O3, 0.5(H2 O)'
_chemical_formula_sum            'C33 H46 Cl2 Cu N9 O3.50'
_chemical_formula_weight         759.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2504(4)
_cell_length_b                   12.2470(5)
_cell_length_c                   15.0718(6)
_cell_angle_alpha                73.311(4)
_cell_angle_beta                 76.050(3)
_cell_angle_gamma                88.129(3)
_cell_volume                     1757.55(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8188
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      74.93

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16826
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         75.10
_reflns_number_total             6826
_reflns_number_gt                5820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.053P)²+1.08P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6826
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.101
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60936(3) 0.46682(3) 0.72573(2) 0.02047(9) Uani 1 1 d . . .
Cl1 Cl 0.60121(5) 0.61523(4) 0.60051(3) 0.02596(12) Uani 1 1 d . . .
N1 N 0.39533(17) 0.41953(15) 0.80003(12) 0.0225(4) Uani 1 1 d . . .
O1 O 0.09134(18) 0.64956(16) 0.97151(12) 0.0370(4) Uani 1 1 d . . .
O2 O 0.50571(17) 0.63411(15) 0.89862(11) 0.0346(4) Uani 1 1 d . . .
C2 C 0.4095(2) 0.3690(2) 0.89923(14) 0.0261(4) Uani 1 1 d . . .
H2A H 0.3246 0.3273 0.9392 0.031 Uiso 1 1 calc R . .
H2B H 0.4258 0.4308 0.9260 0.031 Uiso 1 1 calc R . .
O3 O 0.98195(19) 0.54715(15) 0.29789(12) 0.0388(4) Uani 1 1 d . . .
C3 C 0.5251(2) 0.28731(19) 0.90285(15) 0.0259(4) Uani 1 1 d . . .
H3A H 0.5445 0.2696 0.9666 0.031 Uiso 1 1 calc R . .
H3B H 0.4964 0.2151 0.8948 0.031 Uiso 1 1 calc R . .
N4 N 0.65143(18) 0.33327(15) 0.82839(12) 0.0228(4) Uani 1 1 d . . .
C5 C 0.7114(2) 0.24964(19) 0.77775(15) 0.0271(5) Uani 1 1 d . . .
H5A H 0.7200 0.1762 0.8250 0.033 Uiso 1 1 calc R . .
H5B H 0.8027 0.2778 0.7386 0.033 Uiso 1 1 calc R . .
C6 C 0.6254(2) 0.23075(18) 0.71382(16) 0.0271(4) Uani 1 1 d . . .
H6A H 0.6760 0.1881 0.6706 0.032 Uiso 1 1 calc R . .
H6B H 0.5430 0.1849 0.7534 0.032 Uiso 1 1 calc R . .
N7 N 0.58753(18) 0.34371(15) 0.65592(12) 0.0227(4) Uani 1 1 d . . .
C8 C 0.4414(2) 0.34583(19) 0.65882(15) 0.0260(4) Uani 1 1 d . . .
H8A H 0.4174 0.2828 0.6360 0.031 Uiso 1 1 calc R . .
H8B H 0.4228 0.4185 0.6147 0.031 Uiso 1 1 calc R . .
C9 C 0.3529(2) 0.33415(19) 0.75852(15) 0.0263(4) Uani 1 1 d . . .
H9A H 0.2580 0.3452 0.7550 0.032 Uiso 1 1 calc R . .
H9B H 0.3591 0.2564 0.8004 0.032 Uiso 1 1 calc R . .
N11 N 0.0847(2) 0.59288(18) 0.84137(14) 0.0319(4) Uani 1 1 d . . .
H11 H 0.0562 0.6090 0.7886 0.038 Uiso 1 1 calc R . .
C11 C 0.3074(2) 0.5189(2) 0.79168(15) 0.0261(4) Uani 1 1 d . . .
H11A H 0.2946 0.5443 0.7259 0.031 Uiso 1 1 calc R . .
H11B H 0.3539 0.5823 0.8018 0.031 Uiso 1 1 calc R . .
N12 N -0.0424(2) 0.74029(18) 0.87205(14) 0.0314(4) Uani 1 1 d . . .
H12 H -0.0568 0.7467 0.8156 0.038 Uiso 1 1 calc R . .
C12 C 0.1686(2) 0.4956(2) 0.86212(16) 0.0310(5) Uani 1 1 d . . .
H12A H 0.1246 0.4273 0.8575 0.037 Uiso 1 1 calc R . .
H12B H 0.1794 0.4800 0.9281 0.037 Uiso 1 1 calc R . .
C13 C 0.0488(2) 0.6598(2) 0.90037(15) 0.0279(5) Uani 1 1 d . . .
C14 C -0.1148(2) 0.81279(19) 0.92128(15) 0.0264(4) Uani 1 1 d . . .
C15 C -0.2260(2) 0.86329(19) 0.88894(16) 0.0280(5) Uani 1 1 d . . .
H15 H -0.2483 0.8471 0.8362 0.034 Uiso 1 1 calc R . .
C16 C -0.3032(3) 0.9360(2) 0.93276(18) 0.0333(5) Uani 1 1 d . . .
H16 H -0.3783 0.9693 0.9100 0.040 Uiso 1 1 calc R . .
C17 C -0.2726(3) 0.9612(2) 1.00993(18) 0.0375(6) Uani 1 1 d . . .
H17 H -0.3260 1.0113 1.0403 0.045 Uiso 1 1 calc R . .
C18 C -0.1625(3) 0.9115(2) 1.04137(18) 0.0380(6) Uani 1 1 d . . .
H18 H -0.1407 0.9281 1.0940 0.046 Uiso 1 1 calc R . .
C19 C -0.0830(3) 0.8381(2) 0.99817(17) 0.0327(5) Uani 1 1 d . . .
H19 H -0.0076 0.8055 1.0208 0.039 Uiso 1 1 calc R . .
N41 N 0.68220(18) 0.56646(16) 0.80310(12) 0.0246(4) Uani 1 1 d . . .
H41 H 0.7628 0.6033 0.7646 0.030 Uiso 1 1 calc R . .
C41 C 0.7535(2) 0.3743(2) 0.86891(15) 0.0271(5) Uani 1 1 d . . .
H41A H 0.8424 0.3853 0.8228 0.032 Uiso 1 1 calc R . .
H41B H 0.7616 0.3164 0.9284 0.032 Uiso 1 1 calc R . .
N42 N 0.6088(2) 0.74969(17) 0.75103(14) 0.0290(4) Uani 1 1 d . . .
H42 H 0.6850 0.7577 0.7073 0.035 Uiso 1 1 calc R . .
C42 C 0.7127(2) 0.4853(2) 0.89001(15) 0.0277(5) Uani 1 1 d . . .
H42A H 0.6323 0.4721 0.9441 0.033 Uiso 1 1 calc R . .
H42B H 0.7865 0.5177 0.9078 0.033 Uiso 1 1 calc R . .
C43 C 0.5911(2) 0.6527(2) 0.82356(16) 0.0274(5) Uani 1 1 d . . .
C44 C 0.5199(3) 0.8404(2) 0.73640(18) 0.0320(5) Uani 1 1 d . . .
C45 C 0.5624(3) 0.9315(2) 0.6555(2) 0.0430(6) Uani 1 1 d . . .
H45 H 0.6495 0.9325 0.6150 0.052 Uiso 1 1 calc R . .
C46 C 0.4784(3) 1.0216(2) 0.6330(2) 0.0507(7) Uani 1 1 d . . .
H46 H 0.5079 1.0836 0.5771 0.061 Uiso 1 1 calc R . .
C47 C 0.3522(3) 1.0209(3) 0.6920(3) 0.0503(7) Uani 1 1 d . . .
H47 H 0.2947 1.0824 0.6769 0.060 Uiso 1 1 calc R . .
C48 C 0.3100(3) 0.9301(3) 0.7733(2) 0.0469(7) Uani 1 1 d . . .
H48 H 0.2230 0.9301 0.8136 0.056 Uiso 1 1 calc R . .
C49 C 0.3920(3) 0.8388(2) 0.7973(2) 0.0379(6) Uani 1 1 d . . .
H49 H 0.3622 0.7770 0.8533 0.045 Uiso 1 1 calc R . .
N71 N 0.8831(2) 0.42371(17) 0.43906(13) 0.0312(4) Uani 1 1 d . . .
H71 H 0.9101 0.3680 0.4138 0.037 Uiso 1 1 calc R . .
C71 C 0.6636(2) 0.37045(19) 0.55402(14) 0.0250(4) Uani 1 1 d . . .
H71A H 0.6278 0.4398 0.5165 0.030 Uiso 1 1 calc R . .
H71B H 0.6487 0.3068 0.5289 0.030 Uiso 1 1 calc R . .
N72 N 0.85289(19) 0.61842(16) 0.41298(13) 0.0265(4) Uani 1 1 d . . .
H72 H 0.7830 0.6012 0.4623 0.032 Uiso 1 1 calc R . .
C72 C 0.8146(2) 0.38957(19) 0.53994(15) 0.0271(4) Uani 1 1 d . . .
H72A H 0.8301 0.4496 0.5689 0.033 Uiso 1 1 calc R . .
H72B H 0.8525 0.3183 0.5728 0.033 Uiso 1 1 calc R . .
C73 C 0.9102(2) 0.5311(2) 0.37931(16) 0.0277(5) Uani 1 1 d . . .
C74 C 0.8979(2) 0.73486(19) 0.37416(15) 0.0263(4) Uani 1 1 d . . .
C75 C 0.8918(3) 0.7975(2) 0.43825(17) 0.0345(5) Uani 1 1 d . . .
H75 H 0.8546 0.7628 0.5043 0.041 Uiso 1 1 calc R . .
C76 C 0.9393(3) 0.9098(2) 0.4072(2) 0.0418(6) Uani 1 1 d . . .
H76 H 0.9351 0.9517 0.4520 0.050 Uiso 1 1 calc R . .
C77 C 0.9929(3) 0.9614(2) 0.3107(2) 0.0398(6) Uani 1 1 d . . .
H77 H 1.0272 1.0381 0.2893 0.048 Uiso 1 1 calc R . .
C78 C 0.9961(2) 0.9006(2) 0.24642(17) 0.0331(5) Uani 1 1 d . . .
H78 H 1.0316 0.9364 0.1803 0.040 Uiso 1 1 calc R . .
C79 C 0.9482(2) 0.7877(2) 0.27655(16) 0.0273(5) Uani 1 1 d . . .
H79 H 0.9497 0.7470 0.2314 0.033 Uiso 1 1 calc R . .
Cl2 Cl -0.07173(6) 0.74645(5) 0.66644(4) 0.03038(13) Uani 1 1 d . . .
O1W O 0.7564(5) 0.1540(4) 0.4464(4) 0.0737(17) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.2200(18) . ?
Cu1 N4 2.0192(17) . ?
Cu1 N7 2.1159(18) . ?
Cu1 N41 2.1686(18) . ?
Cu1 Cl1 2.2290(5) . ?
N1 C11 1.485(3) . ?
N1 C2 1.485(3) . ?
N1 C9 1.487(3) . ?
O1 C13 1.225(3) . ?
O2 C43 1.219(3) . ?
C2 C3 1.527(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C73 1.233(3) . ?
C3 N4 1.496(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.480(3) . ?
N4 C41 1.497(3) . ?
C5 C6 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N7 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C8 1.488(3) . ?
N7 C71 1.492(3) . ?
C8 C9 1.526(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N11 C13 1.356(3) . ?
N11 C12 1.451(3) . ?
N11 H11 0.8800 . ?
C11 C12 1.535(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.385(3) . ?
N12 C14 1.400(3) . ?
N12 H12 0.8800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C19 1.393(3) . ?
C14 C15 1.403(3) . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
N41 C43 1.437(3) . ?
N41 C42 1.494(3) . ?
N41 H41 0.9300 . ?
C41 C42 1.506(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N42 C43 1.346(3) . ?
N42 C44 1.415(3) . ?
N42 H42 0.8800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C45 1.384(4) . ?
C44 C49 1.404(4) . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
N71 C73 1.357(3) . ?
N71 C72 1.455(3) . ?
N71 H71 0.8800 . ?
C71 C72 1.527(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
N72 C73 1.368(3) . ?
N72 C74 1.422(3) . ?
N72 H72 0.8800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C74 C75 1.385(3) . ?
C74 C79 1.399(3) . ?
C75 C76 1.383(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.376(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.391(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N7 85.12(7) . . ?
N4 Cu1 N41 83.42(7) . . ?
N7 Cu1 N41 163.76(7) . . ?
N4 Cu1 N1 85.42(7) . . ?
N7 Cu1 N1 84.08(7) . . ?
N41 Cu1 N1 106.37(7) . . ?
N4 Cu1 Cl1 169.98(5) . . ?
N7 Cu1 Cl1 94.31(5) . . ?
N41 Cu1 Cl1 94.99(5) . . ?
N1 Cu1 Cl1 104.48(5) . . ?
C11 N1 C2 112.18(17) . . ?
C11 N1 C9 111.81(16) . . ?
C2 N1 C9 113.02(17) . . ?
C11 N1 Cu1 113.17(13) . . ?
C2 N1 Cu1 99.72(12) . . ?
C9 N1 Cu1 106.25(13) . . ?
N1 C2 C3 111.58(17) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 113.68(17) . . ?
N4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 N4 C3 112.47(17) . . ?
C5 N4 C41 109.91(17) . . ?
C3 N4 C41 111.96(16) . . ?
C5 N4 Cu1 104.83(12) . . ?
C3 N4 Cu1 109.67(13) . . ?
C41 N4 Cu1 107.64(13) . . ?
N4 C5 C6 111.07(17) . . ?
N4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N7 C6 C5 109.87(18) . . ?
N7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 N7 C71 108.04(16) . . ?
C8 N7 C6 111.86(17) . . ?
C71 N7 C6 111.14(17) . . ?
C8 N7 Cu1 102.37(13) . . ?
C71 N7 Cu1 115.48(13) . . ?
C6 N7 Cu1 107.69(13) . . ?
N7 C8 C9 112.91(17) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C8 110.90(18) . . ?
N1 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C13 N11 C12 122.32(19) . . ?
C13 N11 H11 118.8 . . ?
C12 N11 H11 118.8 . . ?
N1 C11 C12 114.55(18) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 N12 C14 128.67(19) . . ?
C13 N12 H12 115.7 . . ?
C14 N12 H12 115.7 . . ?
N11 C12 C11 110.48(19) . . ?
N11 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N11 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O1 C13 N11 123.7(2) . . ?
O1 C13 N12 123.6(2) . . ?
N11 C13 N12 112.68(19) . . ?
C19 C14 N12 124.6(2) . . ?
C19 C14 C15 118.9(2) . . ?
N12 C14 C15 116.5(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
C43 N41 C42 113.60(17) . . ?
C43 N41 Cu1 112.53(13) . . ?
C42 N41 Cu1 107.72(14) . . ?
C43 N41 H41 107.6 . . ?
C42 N41 H41 107.6 . . ?
Cu1 N41 H41 107.6 . . ?
N4 C41 C42 110.30(17) . . ?
N4 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N4 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 N42 C44 128.0(2) . . ?
C43 N42 H42 116.0 . . ?
C44 N42 H42 116.0 . . ?
N41 C42 C41 108.81(17) . . ?
N41 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
N41 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O2 C43 N42 126.0(2) . . ?
O2 C43 N41 121.1(2) . . ?
N42 C43 N41 112.85(19) . . ?
C45 C44 C49 120.2(2) . . ?
C45 C44 N42 116.6(2) . . ?
C49 C44 N42 123.1(2) . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 121.5(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C44 118.2(3) . . ?
C48 C49 H49 120.9 . . ?
C44 C49 H49 120.9 . . ?
C73 N71 C72 127.83(19) . . ?
C73 N71 H71 116.1 . . ?
C72 N71 H71 116.1 . . ?
N7 C71 C72 113.18(17) . . ?
N7 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
N7 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.8 . . ?
C73 N72 C74 124.87(19) . . ?
C73 N72 H72 117.6 . . ?
C74 N72 H72 117.6 . . ?
N71 C72 C71 111.15(18) . . ?
N71 C72 H72A 109.4 . . ?
C71 C72 H72A 109.4 . . ?
N71 C72 H72B 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
O3 C73 N71 120.3(2) . . ?
O3 C73 N72 122.5(2) . . ?
N71 C73 N72 117.14(19) . . ?
C75 C74 C79 119.3(2) . . ?
C75 C74 N72 116.9(2) . . ?
C79 C74 N72 123.8(2) . . ?
C76 C75 C74 120.8(2) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 120.0(2) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 119.5(2) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 121.2(2) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C74 119.2(2) . . ?
C78 C79 H79 120.4 . . ?
C74 C79 H79 120.4 . . ?

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
N4 Cu1 N1 C11 148.89(14) . . . . ?
N7 Cu1 N1 C11 -125.56(14) . . . . ?
N41 Cu1 N1 C11 67.13(14) . . . . ?
Cl1 Cu1 N1 C11 -32.62(14) . . . . ?
N4 Cu1 N1 C2 29.55(13) . . . . ?
N7 Cu1 N1 C2 115.10(14) . . . . ?
N41 Cu1 N1 C2 -52.21(14) . . . . ?
Cl1 Cu1 N1 C2 -151.96(12) . . . . ?
N4 Cu1 N1 C9 -88.04(13) . . . . ?
N7 Cu1 N1 C9 -2.49(13) . . . . ?
N41 Cu1 N1 C9 -169.80(12) . . . . ?
Cl1 Cu1 N1 C9 90.45(12) . . . . ?
C11 N1 C2 C3 -165.99(18) . . . . ?
C9 N1 C2 C3 66.5(2) . . . . ?
Cu1 N1 C2 C3 -45.93(19) . . . . ?
N1 C2 C3 N4 45.7(3) . . . . ?
C2 C3 N4 C5 -132.74(19) . . . . ?
C2 C3 N4 C41 102.9(2) . . . . ?
C2 C3 N4 Cu1 -16.5(2) . . . . ?
N7 Cu1 N4 C5 28.78(13) . . . . ?
N41 Cu1 N4 C5 -139.69(14) . . . . ?
N1 Cu1 N4 C5 113.22(14) . . . . ?
Cl1 Cu1 N4 C5 -58.3(4) . . . . ?
N7 Cu1 N4 C3 -92.18(14) . . . . ?
N41 Cu1 N4 C3 99.34(14) . . . . ?
N1 Cu1 N4 C3 -7.75(14) . . . . ?
Cl1 Cu1 N4 C3 -179.3(3) . . . . ?
N7 Cu1 N4 C41 145.78(14) . . . . ?
N41 Cu1 N4 C41 -22.69(13) . . . . ?
N1 Cu1 N4 C41 -129.78(14) . . . . ?
Cl1 Cu1 N4 C41 58.7(4) . . . . ?
C3 N4 C5 C6 69.9(2) . . . . ?
C41 N4 C5 C6 -164.58(17) . . . . ?
Cu1 N4 C5 C6 -49.16(19) . . . . ?
N4 C5 C6 N7 47.3(2) . . . . ?
C5 C6 N7 C8 -132.20(18) . . . . ?
C5 C6 N7 C71 106.9(2) . . . . ?
C5 C6 N7 Cu1 -20.5(2) . . . . ?
N4 Cu1 N7 C8 113.35(13) . . . . ?
N41 Cu1 N7 C8 158.6(2) . . . . ?
N1 Cu1 N7 C8 27.46(12) . . . . ?
Cl1 Cu1 N7 C8 -76.68(12) . . . . ?
N4 Cu1 N7 C71 -129.54(14) . . . . ?
N41 Cu1 N7 C71 -84.3(3) . . . . ?
N1 Cu1 N7 C71 144.56(14) . . . . ?
Cl1 Cu1 N7 C71 40.42(14) . . . . ?
N4 Cu1 N7 C6 -4.70(14) . . . . ?
N41 Cu1 N7 C6 40.5(3) . . . . ?
N1 Cu1 N7 C6 -90.59(14) . . . . ?
Cl1 Cu1 N7 C6 165.27(13) . . . . ?
C71 N7 C8 C9 -172.91(18) . . . . ?
C6 N7 C8 C9 64.4(2) . . . . ?
Cu1 N7 C8 C9 -50.59(19) . . . . ?
C11 N1 C9 C8 100.4(2) . . . . ?
C2 N1 C9 C8 -131.91(18) . . . . ?
Cu1 N1 C9 C8 -23.56(19) . . . . ?
N7 C8 C9 N1 52.5(2) . . . . ?
C2 N1 C11 C12 -53.0(2) . . . . ?
C9 N1 C11 C12 75.2(2) . . . . ?
Cu1 N1 C11 C12 -164.91(15) . . . . ?
C13 N11 C12 C11 -110.9(2) . . . . ?
N1 C11 C12 N11 -173.42(18) . . . . ?
C12 N11 C13 O1 5.6(4) . . . . ?
C12 N11 C13 N12 -173.7(2) . . . . ?
C14 N12 C13 O1 -8.7(4) . . . . ?
C14 N12 C13 N11 170.7(2) . . . . ?
C13 N12 C14 C19 17.4(4) . . . . ?
C13 N12 C14 C15 -163.2(2) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
N12 C14 C15 C16 -179.9(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
N12 C14 C19 C18 180.0(2) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
N4 Cu1 N41 C43 -129.87(15) . . . . ?
N7 Cu1 N41 C43 -175.2(2) . . . . ?
N1 Cu1 N41 C43 -46.62(15) . . . . ?
Cl1 Cu1 N41 C43 60.07(14) . . . . ?
N4 Cu1 N41 C42 -3.89(14) . . . . ?
N7 Cu1 N41 C42 -49.3(3) . . . . ?
N1 Cu1 N41 C42 79.35(14) . . . . ?
Cl1 Cu1 N41 C42 -173.95(13) . . . . ?
C5 N4 C41 C42 160.54(17) . . . . ?
C3 N4 C41 C42 -73.7(2) . . . . ?
Cu1 N4 C41 C42 46.91(19) . . . . ?
C43 N41 C42 C41 155.00(18) . . . . ?
Cu1 N41 C42 C41 29.7(2) . . . . ?
N4 C41 C42 N41 -51.3(2) . . . . ?
C44 N42 C43 O2 -13.9(4) . . . . ?
C44 N42 C43 N41 163.7(2) . . . . ?
C42 N41 C43 O2 -29.9(3) . . . . ?
Cu1 N41 C43 O2 92.8(2) . . . . ?
C42 N41 C43 N42 152.32(19) . . . . ?
Cu1 N41 C43 N42 -84.95(19) . . . . ?
C43 N42 C44 C45 179.9(2) . . . . ?
C43 N42 C44 C49 -2.8(4) . . . . ?
C49 C44 C45 C46 -0.8(4) . . . . ?
N42 C44 C45 C46 176.7(3) . . . . ?
C44 C45 C46 C47 0.5(5) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C47 C48 C49 C44 -0.2(4) . . . . ?
C45 C44 C49 C48 0.6(4) . . . . ?
N42 C44 C49 C48 -176.6(2) . . . . ?
C8 N7 C71 C72 170.86(18) . . . . ?
C6 N7 C71 C72 -66.1(2) . . . . ?
Cu1 N7 C71 C72 57.0(2) . . . . ?
C73 N71 C72 C71 91.8(3) . . . . ?
N7 C71 C72 N71 -175.72(18) . . . . ?
C72 N71 C73 O3 172.1(2) . . . . ?
C72 N71 C73 N72 -9.1(4) . . . . ?
C74 N72 C73 O3 -20.3(3) . . . . ?
C74 N72 C73 N71 160.9(2) . . . . ?
C73 N72 C74 C75 -142.7(2) . . . . ?
C73 N72 C74 C79 36.6(3) . . . . ?
C79 C74 C75 C76 -2.4(4) . . . . ?
N72 C74 C75 C76 177.0(2) . . . . ?
C74 C75 C76 C77 0.4(4) . . . . ?
C75 C76 C77 C78 1.2(4) . . . . ?
C76 C77 C78 C79 -1.0(4) . . . . ?
C77 C78 C79 C74 -1.0(4) . . . . ?
C75 C74 C79 C78 2.6(3) . . . . ?
N72 C74 C79 C78 -176.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.979

_refine_diff_density_max         0.50
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.06

#=== END of CIF 

####################################################################### 
# 
# 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_znvllb
_database_code_depnum_ccdc_archive 'CCDC 1889393'
loop_
_audit_author_name
_audit_author_address
'Alexander Blake'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;

_refine_special_details          
; 
One phenyl ring was treated using a split-atom model
and geometric constraints to an ideal hexagon for each
component. Final occupancies were 0.585(8) and 0.415(8).
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
 Final editing of SHELXL97 CIF output
;

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H48 N9 O5 Zn, C2 H3 O2'
_chemical_formula_sum            'C37 H51 N9 O7 Zn'
_chemical_formula_weight         799.24

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.757(4)
_cell_length_b                   11.917(4)
_cell_length_c                   14.635(5)
_cell_angle_alpha                88.72(3)
_cell_angle_beta                 85.72(3)
_cell_angle_gamma                87.84(3)
_cell_volume                     1869.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    11068
_cell_measurement_theta_min      3.2132
_cell_measurement_theta_max      26.9863

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus copper tube'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_reflns_number            19785
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         27.72
_reflns_number_total             7511
_reflns_number_gt                5993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'

_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.058P)²+0.151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7511
_refine_ls_number_parameters     460
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.04070(2) 0.09515(2) 0.783375(16) 0.03199(9) Uani 1 1 d U . .
O1 O 0.04595(14) -0.03044(12) 0.68008(10) 0.0383(4) Uani 1 1 d U . .
N1 N 0.00967(16) 0.22756(14) 0.68994(11) 0.0332(4) Uani 1 1 d U . .
C2 C 0.0425(2) 0.32748(18) 0.74025(15) 0.0414(5) Uani 1 1 d U . .
H2A H 0.0205 0.3943 0.7051 0.050 Uiso 1 1 calc R . .
H2B H 0.1321 0.3257 0.7445 0.050 Uiso 1 1 calc R . .
C3 C -0.0198(2) 0.33637(18) 0.83444(15) 0.0404(5) Uani 1 1 d U . .
H3A H 0.0147 0.3973 0.8661 0.049 Uiso 1 1 calc R . .
H3B H -0.1084 0.3526 0.8309 0.049 Uiso 1 1 calc R . .
O4 O 0.1941(2) 0.49784(16) 1.00428(13) 0.0664(5) Uani 1 1 d U . .
N4 N -0.00075(17) 0.23088(14) 0.88499(12) 0.0335(4) Uani 1 1 d U . .
C5 C -0.1155(2) 0.19271(19) 0.93258(14) 0.0374(5) Uani 1 1 d U . .
H5A H -0.1512 0.2516 0.9722 0.045 Uiso 1 1 calc R . .
H5B H -0.0965 0.1277 0.9708 0.045 Uiso 1 1 calc R . .
C6 C -0.2092(2) 0.16239(18) 0.86719(15) 0.0362(5) Uani 1 1 d U . .
H6A H -0.2787 0.1269 0.9011 0.043 Uiso 1 1 calc R . .
H6B H -0.2412 0.2303 0.8381 0.043 Uiso 1 1 calc R . .
O7 O -0.26058(19) -0.27236(14) 0.75072(12) 0.0561(5) Uani 1 1 d U . .
N7 N -0.15482(16) 0.08548(14) 0.79584(12) 0.0318(4) Uani 1 1 d U . .
C8 C -0.1877(2) 0.12175(18) 0.70463(14) 0.0357(5) Uani 1 1 d U . .
H8A H -0.2775 0.1332 0.7049 0.043 Uiso 1 1 calc R . .
H8B H -0.1622 0.0635 0.6612 0.043 Uiso 1 1 calc R . .
C9 C -0.1259(2) 0.22858(18) 0.67515(15) 0.0372(5) Uani 1 1 d U . .
H9A H -0.1364 0.2423 0.6106 0.045 Uiso 1 1 calc R . .
H9B H -0.1676 0.2902 0.7087 0.045 Uiso 1 1 calc R . .
N11 N 0.15953(18) 0.03119(16) 0.55849(13) 0.0427(5) Uani 1 1 d U . .
H11 H 0.2270 0.0234 0.5235 0.051 Uiso 1 1 calc R . .
C11 C 0.0866(2) 0.22594(18) 0.60269(14) 0.0413(5) Uani 1 1 d U . .
H11A H 0.1732 0.2304 0.6161 0.050 Uiso 1 1 calc R . .
H11B H 0.0653 0.2931 0.5677 0.050 Uiso 1 1 calc R . .
N12 N 0.21760(18) -0.13222(16) 0.62426(14) 0.0461(5) Uani 1 1 d U . .
H12 H 0.2773 -0.1336 0.5818 0.055 Uiso 1 1 calc R . .
C12 C 0.0758(2) 0.1257(2) 0.54265(15) 0.0423(5) Uani 1 1 d U . .
H12A H -0.0090 0.1005 0.5511 0.051 Uiso 1 1 calc R . .
H12B H 0.0900 0.1502 0.4792 0.051 Uiso 1 1 calc R . .
C13 C 0.1369(2) -0.04331(18) 0.62406(15) 0.0367(5) Uani 1 1 d U . .
C14 C 0.2139(2) -0.22126(19) 0.68589(16) 0.0448(6) Uani 1 1 d U . .
C15 C 0.3244(3) -0.2665(3) 0.7127(2) 0.0682(8) Uani 1 1 d U . .
H15 H 0.3992 -0.2343 0.6924 0.082 Uiso 1 1 calc R . .
C16 C 0.3246(4) -0.3589(3) 0.7694(3) 0.0916(11) Uani 1 1 d U . .
H16 H 0.3994 -0.3896 0.7884 0.110 Uiso 1 1 calc R . .
C17 C 0.2158(5) -0.4055(3) 0.7979(2) 0.0928(13) Uani 1 1 d U . .
H17 H 0.2158 -0.4682 0.8368 0.111 Uiso 1 1 calc R . .
C18 C 0.1068(4) -0.3617(2) 0.7701(2) 0.0804(11) Uani 1 1 d U . .
H18 H 0.0326 -0.3955 0.7894 0.096 Uiso 1 1 calc R . .
C19 C 0.1040(3) -0.2696(2) 0.71488(19) 0.0592(7) Uani 1 1 d U . .
H19 H 0.0285 -0.2393 0.6968 0.071 Uiso 1 1 calc R . .
N41 N 0.1632(2) 0.33803(17) 1.08129(13) 0.0481(5) Uani 1 1 d U . .
H41 H 0.1914 0.2912 1.1210 0.058 Uiso 1 1 calc R . .
C41 C 0.0990(2) 0.2405(2) 0.94836(15) 0.0417(5) Uani 1 1 d U . .
H41A H 0.1698 0.2755 0.9159 0.050 Uiso 1 1 calc R . .
H41B H 0.1263 0.1657 0.9677 0.050 Uiso 1 1 calc R . .
N42 N 0.2996(2) 0.45907(17) 1.12991(15) 0.0554(6) Uani 1 1 d U . .
H42 H 0.3057 0.4063 1.1706 0.067 Uiso 1 1 calc R A 1
C42 C 0.0579(2) 0.3084(2) 1.03265(16) 0.0487(6) Uani 1 1 d U . .
H42A H 0.0130 0.3763 1.0142 0.058 Uiso 1 1 calc R . .
H42B H 0.0016 0.2649 1.0730 0.058 Uiso 1 1 calc R . .
C43 C 0.2182(2) 0.4360(2) 1.06651(16) 0.0453(6) Uani 1 1 d U B .
C44 C 0.3730(3) 0.5461(3) 1.1436(3) 0.0482(13) Uiso 0.585(8) 1 d PGU B 1
C45 C 0.4082(3) 0.5720(3) 1.2300(3) 0.0550(13) Uiso 0.585(8) 1 d PGU B 1
H45 H 0.3756 0.5330 1.2815 0.066 Uiso 0.585(8) 1 calc PR B 1
C46 C 0.4919(3) 0.6564(3) 1.2393(3) 0.0702(17) Uiso 0.585(8) 1 d PGU B 1
H46 H 0.5154 0.6737 1.2971 0.084 Uiso 0.585(8) 1 calc PR B 1
C47 C 0.5405(3) 0.7147(3) 1.1623(3) 0.0594(15) Uiso 0.585(8) 1 d PGU B 1
H47 H 0.5965 0.7712 1.1685 0.071 Uiso 0.585(8) 1 calc PR B 1
C48 C 0.5054(3) 0.6888(3) 1.0760(3) 0.0608(15) Uiso 0.585(8) 1 d PGU B 1
H48 H 0.5379 0.7279 1.0244 0.073 Uiso 0.585(8) 1 calc PR B 1
C49 C 0.4216(3) 0.6045(3) 1.0666(2) 0.0506(13) Uiso 0.585(8) 1 d PGU B 1
H49 H 0.3981 0.5871 1.0089 0.061 Uiso 0.585(8) 1 calc PR B 1
C44' C 0.3779(4) 0.5505(4) 1.1151(4) 0.0392(16) Uiso 0.415(8) 1 d PGU B 2
C45' C 0.4337(5) 0.5773(4) 1.1940(4) 0.0510(18) Uiso 0.415(8) 1 d PGU B 2
H45' H 0.4162 0.5367 1.2481 0.061 Uiso 0.415(8) 1 calc PR B 2
C46' C 0.5158(5) 0.6648(4) 1.1920(5) 0.072(2) Uiso 0.415(8) 1 d PGU B 2
H46' H 0.5531 0.6828 1.2448 0.086 Uiso 0.415(8) 1 calc PR B 2
C47' C 0.5419(5) 0.7256(4) 1.1111(5) 0.069(2) Uiso 0.415(8) 1 d PGU B 2
H47' H 0.5968 0.7841 1.1098 0.083 Uiso 0.415(8) 1 calc PR B 2
C48' C 0.4861(5) 0.6988(4) 1.0322(4) 0.075(2) Uiso 0.415(8) 1 d PGU B 2
H48' H 0.5036 0.7394 0.9781 0.089 Uiso 0.415(8) 1 calc PR B 2
C49' C 0.4040(5) 0.6112(4) 1.0342(4) 0.061(2) Uiso 0.415(8) 1 d PGU B 2
H49' H 0.3667 0.5933 0.9813 0.073 Uiso 0.415(8) 1 calc PR B 2
N71 N -0.34524(18) -0.10300(16) 0.71869(13) 0.0427(5) Uani 1 1 d U . .
H71 H -0.3815 -0.0604 0.6797 0.051 Uiso 1 1 calc R . .
C71 C -0.1869(2) -0.03223(17) 0.81603(15) 0.0364(5) Uani 1 1 d U . .
H71A H -0.1670 -0.0509 0.8783 0.044 Uiso 1 1 calc R . .
H71B H -0.1341 -0.0801 0.7755 0.044 Uiso 1 1 calc R . .
N72 N -0.3383(2) -0.24134(16) 0.61327(13) 0.0464(5) Uani 1 1 d U . .
H72 H -0.3829 -0.1954 0.5821 0.056 Uiso 1 1 calc R . .
C72 C -0.3218(2) -0.0600(2) 0.80638(16) 0.0443(6) Uani 1 1 d U . .
H72A H -0.3466 -0.1151 0.8534 0.053 Uiso 1 1 calc R . .
H72B H -0.3738 0.0074 0.8172 0.053 Uiso 1 1 calc R . .
C73 C -0.3111(2) -0.20892(19) 0.69715(16) 0.0412(5) Uani 1 1 d U . .
C74 C -0.2999(2) -0.34418(19) 0.57264(16) 0.0443(6) Uani 1 1 d U . .
C75 C -0.1922(3) -0.4035(2) 0.5918(2) 0.0571(7) Uani 1 1 d U . .
H75 H -0.1426 -0.3780 0.6358 0.068 Uiso 1 1 calc R . .
C76 C -0.1583(4) -0.5003(3) 0.5455(2) 0.0772(9) Uani 1 1 d U . .
H76 H -0.0859 -0.5402 0.5594 0.093 Uiso 1 1 calc R . .
C77 C -0.2269(4) -0.5391(3) 0.4807(3) 0.0939(12) Uani 1 1 d U . .
H77 H -0.2025 -0.6048 0.4502 0.113 Uiso 1 1 calc R . .
C78 C -0.3308(4) -0.4813(3) 0.4611(3) 0.0997(12) Uani 1 1 d U . .
H78 H -0.3779 -0.5067 0.4156 0.120 Uiso 1 1 calc R . .
C79 C -0.3700(3) -0.3837(3) 0.5075(2) 0.0702(8) Uani 1 1 d U . .
H79 H -0.4438 -0.3459 0.4940 0.084 Uiso 1 1 calc R . .
C1S C 0.5568(2) 0.0982(2) 0.54907(16) 0.0456(6) Uani 1 1 d U . .
O1S O 0.64165(17) 0.02859(17) 0.56476(12) 0.0583(5) Uani 1 1 d U . .
C2S C 0.4517(3) 0.1108(3) 0.6211(2) 0.0721(9) Uani 1 1 d U . .
H2S1 H 0.4303 0.1891 0.6291 0.108 Uiso 1 1 calc R . .
H2S2 H 0.4766 0.0785 0.6779 0.108 Uiso 1 1 calc R . .
H2S3 H 0.3807 0.0730 0.6027 0.108 Uiso 1 1 calc R . .
O2S O 0.55506(19) 0.15388(18) 0.47935(14) 0.0706(6) Uani 1 1 d U . .
O3S O 0.11368(16) -0.02199(14) 0.87822(11) 0.0481(4) Uani 1 1 d U . .
C3S C 0.2204(2) 0.0043(2) 0.84958(17) 0.0460(6) Uani 1 1 d U . .
C4S C 0.3316(3) -0.0521(3) 0.8871(2) 0.0782(10) Uani 1 1 d U . .
H4S1 H 0.3977 -0.0586 0.8394 0.117 Uiso 1 1 calc R . .
H4S2 H 0.3107 -0.1256 0.9101 0.117 Uiso 1 1 calc R . .
H4S3 H 0.3583 -0.0086 0.9359 0.117 Uiso 1 1 calc R . .
O4S O 0.23375(15) 0.07896(15) 0.79078(11) 0.0489(4) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4S 2.0889(18) . ?
Zn1 N1 2.0983(18) . ?
Zn1 N7 2.1048(19) . ?
Zn1 O3S 2.1179(18) . ?
Zn1 O1 2.1473(17) . ?
Zn1 N4 2.2318(19) . ?
Zn1 C3S 2.434(3) . ?
O1 C13 1.236(3) . ?
N1 C11 1.469(3) . ?
N1 C2 1.481(3) . ?
N1 C9 1.490(3) . ?
C2 C3 1.491(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N4 1.460(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O4 C43 1.196(3) . ?
N4 C5 1.454(3) . ?
N4 C41 1.479(3) . ?
C5 C6 1.500(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N7 1.478(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O7 C73 1.219(3) . ?
N7 C8 1.458(3) . ?
N7 C71 1.475(3) . ?
C8 C9 1.498(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N11 C13 1.308(3) . ?
N11 C12 1.441(3) . ?
N11 H11 0.8600 . ?
C11 C12 1.511(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N12 C13 1.344(3) . ?
N12 C14 1.377(3) . ?
N12 H12 0.8600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.367(4) . ?
C14 C19 1.370(4) . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.347(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.349(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N41 C43 1.334(3) . ?
N41 C42 1.441(3) . ?
N41 H41 0.8600 . ?
C41 C42 1.520(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N42 C44 1.355(3) . ?
N42 C43 1.362(3) . ?
N42 C44' 1.405(4) . ?
N42 H42 0.8600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C44' C45' 1.3900 . ?
C44' C49' 1.3900 . ?
C45' C46' 1.3900 . ?
C45' H45' 0.9300 . ?
C46' C47' 1.3900 . ?
C46' H46' 0.9300 . ?
C47' C48' 1.3900 . ?
C47' H47' 0.9300 . ?
C48' C49' 1.3900 . ?
C48' H48' 0.9300 . ?
C49' H49' 0.9300 . ?
N71 C73 1.339(3) . ?
N71 C72 1.435(3) . ?
N71 H71 0.8600 . ?
C71 C72 1.518(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
N72 C73 1.351(3) . ?
N72 C74 1.409(3) . ?
N72 H72 0.8600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C74 C79 1.362(4) . ?
C74 C75 1.377(4) . ?
C75 C76 1.375(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.343(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.336(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.395(5) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C1S O2S 1.206(3) . ?
C1S O1S 1.241(3) . ?
C1S C2S 1.493(3) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
O3S C3S 1.241(3) . ?
C3S O4S 1.229(3) . ?
C3S C4S 1.485(4) . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 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
O4S Zn1 N1 106.23(7) . . ?
O4S Zn1 N7 168.53(7) . . ?
N1 Zn1 N7 85.23(7) . . ?
O4S Zn1 O3S 60.97(7) . . ?
N1 Zn1 O3S 166.53(7) . . ?
N7 Zn1 O3S 107.57(7) . . ?
O4S Zn1 O1 91.36(7) . . ?
N1 Zn1 O1 93.39(7) . . ?
N7 Zn1 O1 88.32(7) . . ?
O3S Zn1 O1 91.18(7) . . ?
O4S Zn1 N4 98.92(7) . . ?
N1 Zn1 N4 82.24(7) . . ?
N7 Zn1 N4 81.93(7) . . ?
O3S Zn1 N4 95.19(7) . . ?
O1 Zn1 N4 169.60(6) . . ?
O4S Zn1 C3S 30.33(7) . . ?
N1 Zn1 C3S 136.50(8) . . ?
N7 Zn1 C3S 138.21(8) . . ?
O3S Zn1 C3S 30.66(7) . . ?
O1 Zn1 C3S 90.61(8) . . ?
N4 Zn1 C3S 99.06(8) . . ?
C13 O1 Zn1 121.51(14) . . ?
C11 N1 C2 107.56(17) . . ?
C11 N1 C9 111.54(17) . . ?
C2 N1 C9 111.72(18) . . ?
C11 N1 Zn1 116.84(14) . . ?
C2 N1 Zn1 102.93(13) . . ?
C9 N1 Zn1 105.99(12) . . ?
N1 C2 C3 114.43(18) . . ?
N1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N4 C3 C2 109.56(19) . . ?
N4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 N4 C3 112.26(18) . . ?
C5 N4 C41 111.59(17) . . ?
C3 N4 C41 110.67(18) . . ?
C5 N4 Zn1 101.24(12) . . ?
C3 N4 Zn1 108.02(13) . . ?
C41 N4 Zn1 112.71(14) . . ?
N4 C5 C6 111.98(17) . . ?
N4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N7 C6 C5 112.04(18) . . ?
N7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 N7 C71 111.67(17) . . ?
C8 N7 C6 111.76(17) . . ?
C71 N7 C6 112.17(16) . . ?
C8 N7 Zn1 101.79(12) . . ?
C71 N7 Zn1 108.71(13) . . ?
C6 N7 Zn1 110.22(13) . . ?
N7 C8 C9 111.15(18) . . ?
N7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C8 113.77(17) . . ?
N1 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C13 N11 C12 122.59(19) . . ?
C13 N11 H11 118.7 . . ?
C12 N11 H11 118.7 . . ?
N1 C11 C12 116.87(18) . . ?
N1 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
N1 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C13 N12 C14 126.33(19) . . ?
C13 N12 H12 116.8 . . ?
C14 N12 H12 116.8 . . ?
N11 C12 C11 116.1(2) . . ?
N11 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
N11 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O1 C13 N11 120.5(2) . . ?
O1 C13 N12 124.1(2) . . ?
N11 C13 N12 115.3(2) . . ?
C15 C14 C19 120.0(3) . . ?
C15 C14 N12 118.3(2) . . ?
C19 C14 N12 121.5(3) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C43 N41 C42 121.9(2) . . ?
C43 N41 H41 119.1 . . ?
C42 N41 H41 119.1 . . ?
N4 C41 C42 113.08(19) . . ?
N4 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N4 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C44 N42 C43 134.7(3) . . ?
C43 N42 C44' 119.6(3) . . ?
C44 N42 H42 112.7 . . ?
C43 N42 H42 112.7 . . ?
C44' N42 H42 126.7 . . ?
N41 C42 C41 111.3(2) . . ?
N41 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N41 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
O4 C43 N41 122.0(2) . . ?
O4 C43 N42 124.2(2) . . ?
N41 C43 N42 113.8(2) . . ?
N42 C44 C45 122.4(2) . . ?
N42 C44 C49 117.4(2) . . ?
C45 C44 C49 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C45' C44' C49' 120.0 . . ?
C45' C44' N42 111.9(3) . . ?
C49' C44' N42 128.1(3) . . ?
C44' C45' C46' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C46' C47' C48' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C48' C49' C44' 120.0 . . ?
C48' C49' H49' 120.0 . . ?
C44' C49' H49' 120.0 . . ?
C73 N71 C72 120.4(2) . . ?
C73 N71 H71 119.8 . . ?
C72 N71 H71 119.8 . . ?
N7 C71 C72 115.89(19) . . ?
N7 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
N7 C71 H71B 108.3 . . ?
C72 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C73 N72 C74 125.4(2) . . ?
C73 N72 H72 117.3 . . ?
C74 N72 H72 117.3 . . ?
N71 C72 C71 114.40(19) . . ?
N71 C72 H72A 108.7 . . ?
C71 C72 H72A 108.7 . . ?
N71 C72 H72B 108.7 . . ?
C71 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
O7 C73 N71 121.9(2) . . ?
O7 C73 N72 122.4(2) . . ?
N71 C73 N72 115.7(2) . . ?
C79 C74 C75 118.5(3) . . ?
C79 C74 N72 117.9(2) . . ?
C75 C74 N72 123.6(2) . . ?
C76 C75 C74 119.8(3) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C77 C76 C75 121.8(3) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C78 C77 C76 118.7(3) . . ?
C78 C77 H77 120.7 . . ?
C76 C77 H77 120.7 . . ?
C77 C78 C79 121.4(4) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?
C74 C79 C78 119.7(3) . . ?
C74 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
O2S C1S O1S 123.5(2) . . ?
O2S C1S C2S 119.5(3) . . ?
O1S C1S C2S 117.0(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S Zn1 88.87(15) . . ?
O4S C3S O3S 119.5(2) . . ?
O4S C3S C4S 119.9(2) . . ?
O3S C3S C4S 120.6(2) . . ?
O4S C3S Zn1 59.12(13) . . ?
O3S C3S Zn1 60.46(13) . . ?
C4S C3S Zn1 178.2(2) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C3S O4S Zn1 90.55(15) . . ?

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
O4S Zn1 O1 C13 -31.82(17) . . . . ?
N1 Zn1 O1 C13 74.52(18) . . . . ?
N7 Zn1 O1 C13 159.65(17) . . . . ?
O3S Zn1 O1 C13 -92.80(17) . . . . ?
N4 Zn1 O1 C13 139.3(3) . . . . ?
C3S Zn1 O1 C13 -62.14(18) . . . . ?
O4S Zn1 N1 C11 47.46(16) . . . . ?
N7 Zn1 N1 C11 -132.98(16) . . . . ?
O3S Zn1 N1 C11 64.7(3) . . . . ?
O1 Zn1 N1 C11 -44.95(16) . . . . ?
N4 Zn1 N1 C11 144.54(16) . . . . ?
C3S Zn1 N1 C11 49.5(2) . . . . ?
O4S Zn1 N1 C2 -70.14(14) . . . . ?
N7 Zn1 N1 C2 109.43(14) . . . . ?
O3S Zn1 N1 C2 -52.9(3) . . . . ?
O1 Zn1 N1 C2 -162.54(13) . . . . ?
N4 Zn1 N1 C2 26.95(13) . . . . ?
C3S Zn1 N1 C2 -68.07(17) . . . . ?
O4S Zn1 N1 C9 172.43(12) . . . . ?
N7 Zn1 N1 C9 -8.01(13) . . . . ?
O3S Zn1 N1 C9 -170.3(2) . . . . ?
O1 Zn1 N1 C9 80.03(13) . . . . ?
N4 Zn1 N1 C9 -90.49(13) . . . . ?
C3S Zn1 N1 C9 174.50(13) . . . . ?
C11 N1 C2 C3 -175.0(2) . . . . ?
C9 N1 C2 C3 62.3(2) . . . . ?
Zn1 N1 C2 C3 -51.1(2) . . . . ?
N1 C2 C3 N4 51.4(3) . . . . ?
C2 C3 N4 C5 -133.3(2) . . . . ?
C2 C3 N4 C41 101.3(2) . . . . ?
C2 C3 N4 Zn1 -22.5(2) . . . . ?
O4S Zn1 N4 C5 -139.57(13) . . . . ?
N1 Zn1 N4 C5 115.12(14) . . . . ?
N7 Zn1 N4 C5 28.87(13) . . . . ?
O3S Zn1 N4 C5 -78.19(13) . . . . ?
O1 Zn1 N4 C5 49.4(4) . . . . ?
C3S Zn1 N4 C5 -108.85(14) . . . . ?
O4S Zn1 N4 C3 102.35(15) . . . . ?
N1 Zn1 N4 C3 -2.96(14) . . . . ?
N7 Zn1 N4 C3 -89.21(14) . . . . ?
O3S Zn1 N4 C3 163.73(14) . . . . ?
O1 Zn1 N4 C3 -68.7(4) . . . . ?
C3S Zn1 N4 C3 133.06(15) . . . . ?
O4S Zn1 N4 C41 -20.23(14) . . . . ?
N1 Zn1 N4 C41 -125.55(15) . . . . ?
N7 Zn1 N4 C41 148.20(14) . . . . ?
O3S Zn1 N4 C41 41.15(14) . . . . ?
O1 Zn1 N4 C41 168.7(3) . . . . ?
C3S Zn1 N4 C41 10.48(15) . . . . ?
C3 N4 C5 C6 65.6(2) . . . . ?
C41 N4 C5 C6 -169.47(18) . . . . ?
Zn1 N4 C5 C6 -49.34(19) . . . . ?
N4 C5 C6 N7 50.3(2) . . . . ?
C5 C6 N7 C8 -133.19(18) . . . . ?
C5 C6 N7 C71 100.5(2) . . . . ?
C5 C6 N7 Zn1 -20.8(2) . . . . ?
O4S Zn1 N7 C8 -151.0(3) . . . . ?
N1 Zn1 N7 C8 31.11(13) . . . . ?
O3S Zn1 N7 C8 -153.15(12) . . . . ?
O1 Zn1 N7 C8 -62.44(13) . . . . ?
N4 Zn1 N7 C8 113.93(13) . . . . ?
C3S Zn1 N7 C8 -151.48(13) . . . . ?
O4S Zn1 N7 C71 -33.0(4) . . . . ?
N1 Zn1 N7 C71 149.07(14) . . . . ?
O3S Zn1 N7 C71 -35.19(15) . . . . ?
O1 Zn1 N7 C71 55.52(14) . . . . ?
N4 Zn1 N7 C71 -128.11(14) . . . . ?
C3S Zn1 N7 C71 -33.52(19) . . . . ?
O4S Zn1 N7 C6 90.3(4) . . . . ?
N1 Zn1 N7 C6 -87.61(13) . . . . ?
O3S Zn1 N7 C6 88.13(14) . . . . ?
O1 Zn1 N7 C6 178.84(13) . . . . ?
N4 Zn1 N7 C6 -4.79(13) . . . . ?
C3S Zn1 N7 C6 89.80(16) . . . . ?
C71 N7 C8 C9 -165.16(17) . . . . ?
C6 N7 C8 C9 68.3(2) . . . . ?
Zn1 N7 C8 C9 -49.34(19) . . . . ?
C11 N1 C9 C8 110.7(2) . . . . ?
C2 N1 C9 C8 -128.83(19) . . . . ?
Zn1 N1 C9 C8 -17.4(2) . . . . ?
N7 C8 C9 N1 47.6(2) . . . . ?
C2 N1 C11 C12 175.50(19) . . . . ?
C9 N1 C11 C12 -61.7(2) . . . . ?
Zn1 N1 C11 C12 60.5(2) . . . . ?
C13 N11 C12 C11 82.0(3) . . . . ?
N1 C11 C12 N11 -89.2(3) . . . . ?
Zn1 O1 C13 N11 -71.6(3) . . . . ?
Zn1 O1 C13 N12 109.2(2) . . . . ?
C12 N11 C13 O1 -5.6(3) . . . . ?
C12 N11 C13 N12 173.7(2) . . . . ?
C14 N12 C13 O1 -0.9(4) . . . . ?
C14 N12 C13 N11 179.9(2) . . . . ?
C13 N12 C14 C15 -142.8(3) . . . . ?
C13 N12 C14 C19 42.0(4) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
N12 C14 C15 C16 -176.1(3) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
C15 C14 C19 C18 0.2(4) . . . . ?
N12 C14 C19 C18 175.2(2) . . . . ?
C5 N4 C41 C42 -51.0(3) . . . . ?
C3 N4 C41 C42 74.7(2) . . . . ?
Zn1 N4 C41 C42 -164.18(16) . . . . ?
C43 N41 C42 C41 94.2(3) . . . . ?
N4 C41 C42 N41 -166.54(19) . . . . ?
C42 N41 C43 O4 -10.0(4) . . . . ?
C42 N41 C43 N42 168.1(2) . . . . ?
C44 N42 C43 O4 -0.8(5) . . . . ?
C44' N42 C43 O4 -11.8(4) . . . . ?
C44 N42 C43 N41 -178.8(3) . . . . ?
C44' N42 C43 N41 170.2(3) . . . . ?
C43 N42 C44 C45 153.0(3) . . . . ?
C44' N42 C44 C45 -173.3(12) . . . . ?
C43 N42 C44 C49 -32.2(5) . . . . ?
C44' N42 C44 C49 1.6(10) . . . . ?
N42 C44 C45 C46 174.7(4) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
N42 C44 C49 C48 -175.0(3) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C44 N42 C44' C45' 13.6(9) . . . . ?
C43 N42 C44' C45' 166.6(3) . . . . ?
C44 N42 C44' C49' -167.3(13) . . . . ?
C43 N42 C44' C49' -14.4(5) . . . . ?
C49' C44' C45' C46' 0.0 . . . . ?
N42 C44' C45' C46' 179.2(4) . . . . ?
C44' C45' C46' C47' 0.0 . . . . ?
C45' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C44' 0.0 . . . . ?
C45' C44' C49' C48' 0.0 . . . . ?
N42 C44' C49' C48' -179.0(5) . . . . ?
C8 N7 C71 C72 -55.3(2) . . . . ?
C6 N7 C71 C72 71.0(2) . . . . ?
Zn1 N7 C71 C72 -166.85(15) . . . . ?
C73 N71 C72 C71 75.6(3) . . . . ?
N7 C71 C72 N71 94.2(2) . . . . ?
C72 N71 C73 O7 0.7(3) . . . . ?
C72 N71 C73 N72 179.45(19) . . . . ?
C74 N72 C73 O7 -8.3(4) . . . . ?
C74 N72 C73 N71 173.0(2) . . . . ?
C73 N72 C74 C79 155.1(3) . . . . ?
C73 N72 C74 C75 -28.4(4) . . . . ?
C79 C74 C75 C76 -0.2(4) . . . . ?
N72 C74 C75 C76 -176.7(2) . . . . ?
C74 C75 C76 C77 0.7(5) . . . . ?
C75 C76 C77 C78 0.0(6) . . . . ?
C76 C77 C78 C79 -1.2(7) . . . . ?
C75 C74 C79 C78 -1.0(5) . . . . ?
N72 C74 C79 C78 175.7(3) . . . . ?
C77 C78 C79 C74 1.7(6) . . . . ?
O4S Zn1 O3S C3S -1.69(14) . . . . ?
N1 Zn1 O3S C3S -20.7(3) . . . . ?
N7 Zn1 O3S C3S 177.82(14) . . . . ?
O1 Zn1 O3S C3S 89.20(15) . . . . ?
N4 Zn1 O3S C3S -99.02(15) . . . . ?
Zn1 O3S C3S O4S 2.9(2) . . . . ?
Zn1 O3S C3S C4S -178.3(2) . . . . ?
N1 Zn1 C3S O4S -3.9(2) . . . . ?
N7 Zn1 C3S O4S 179.81(12) . . . . ?
O3S Zn1 C3S O4S -177.1(2) . . . . ?
O1 Zn1 C3S O4S 91.64(14) . . . . ?
N4 Zn1 C3S O4S -92.19(15) . . . . ?
O4S Zn1 C3S O3S 177.1(2) . . . . ?
N1 Zn1 C3S O3S 173.13(12) . . . . ?
N7 Zn1 C3S O3S -3.1(2) . . . . ?
O1 Zn1 C3S O3S -91.29(14) . . . . ?
N4 Zn1 C3S O3S 84.87(15) . . . . ?
O4S Zn1 C3S C4S -56(7) . . . . ?
N1 Zn1 C3S C4S -60(7) . . . . ?
N7 Zn1 C3S C4S 123(7) . . . . ?
O3S Zn1 C3S C4S 127(7) . . . . ?
O1 Zn1 C3S C4S 35(7) . . . . ?
N4 Zn1 C3S C4S -149(7) . . . . ?
O3S C3S O4S Zn1 -2.9(2) . . . . ?
C4S C3S O4S Zn1 178.3(2) . . . . ?
N1 Zn1 O4S C3S 177.18(14) . . . . ?
N7 Zn1 O4S C3S -0.6(4) . . . . ?
O3S Zn1 O4S C3S 1.71(14) . . . . ?
O1 Zn1 O4S C3S -88.89(15) . . . . ?
N4 Zn1 O4S C3S 92.72(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.974

_refine_diff_density_max         0.57
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.05

#===END of CIF


####################################################################### 
# 
# 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_vlajbi
_database_code_depnum_ccdc_archive 'CCDC 1889394'
loop_
_audit_author_name
_audit_author_address
'Alexander Blake'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_audit_creation_date             2015-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H38 Cu N9 O3, N O3'
_chemical_formula_sum            'C39 H38 Cu N10 O6'
_chemical_formula_weight         806.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H38 N10 O6 Cu'
_chemical_oxdiff_usercomment     
'GVB-711 #15085 VLAJBI mounted in fomblin on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8909(3)
_cell_length_b                   10.8298(3)
_cell_length_c                   39.2281(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7175.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10457
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.3150
_cell_measurement_theta_min      4.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            30968
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.734
_diffrn_reflns_theta_min         4.980
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   31.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega  -26.00   10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       42.8292  -57.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   61.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   87.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  142.00  169.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  123.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00  112.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -61.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   86.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   28.00  149.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -15.0000 -150.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0632118000
_diffrn_orient_matrix_UB_12      0.0924950000
_diffrn_orient_matrix_UB_13      -0.0121076000
_diffrn_orient_matrix_UB_21      0.0011680000
_diffrn_orient_matrix_UB_22      -0.0624875000
_diffrn_orient_matrix_UB_23      -0.0352831000
_diffrn_orient_matrix_UB_31      -0.0658021000
_diffrn_orient_matrix_UB_32      0.0880556000
_diffrn_orient_matrix_UB_33      -0.0122847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6390
_reflns_number_total             7048
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    ?
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     507
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.154
_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)+80.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C14(H14A,H14B), C18(H18A,H18B), C30(H30A,
 H30B), C13(H13A,H13B), C16(H16A,H16B), C12(H12A,H12B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N8(H8), C40(H40), C34(H34), C33(H33), C35(H35), C20(H20), C38(H38),
 C39(H39), C21(H21), C28(H28), C26(H26), C27(H27), C22(H22), C9(H9), C8(H8A),
 C7(H7), C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50635(5) 0.53603(8) 0.61853(2) 0.0234(2) Uani 1 1 d . U . . .
O2 O 0.4780(3) 0.7317(4) 0.49942(11) 0.0288(9) Uani 1 1 d . U . . .
N1 N 0.5985(3) 0.6295(5) 0.63177(13) 0.0257(11) Uani 1 1 d . U . . .
N4 N 0.4498(3) 0.6762(5) 0.64350(12) 0.0225(10) Uani 1 1 d . U . . .
N3 N 0.4247(3) 0.4050(5) 0.60203(13) 0.0239(10) Uani 1 1 d . U . . .
O1 O 0.4735(3) 0.3898(5) 0.66948(12) 0.0380(11) Uani 1 1 d . U . . .
N2 N 0.5897(3) 0.4233(5) 0.59638(13) 0.0286(11) Uani 1 1 d . U . . .
N9 N 0.3253(3) 1.0907(5) 0.53503(13) 0.0256(10) Uani 1 1 d . U . . .
N5 N 0.3753(3) 0.2498(5) 0.68141(14) 0.0334(12) Uani 1 1 d . U . . .
H5 H 0.3342 0.2159 0.6725 0.040 Uiso 1 1 calc R . . . .
N7 N 0.4896(3) 0.6047(4) 0.56207(12) 0.0209(10) Uani 1 1 d . U . . .
C25 C 0.5849(3) 0.7470(6) 0.64460(15) 0.0262(12) Uani 1 1 d . U . . .
C32 C 0.3982(4) 0.9687(5) 0.49562(15) 0.0243(11) Uani 1 1 d . U . . .
N8 N 0.4221(3) 0.9015(5) 0.52454(12) 0.0234(10) Uani 1 1 d . U . . .
H8 H 0.4144 0.9359 0.5440 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4290(3) 0.5220(6) 0.54710(15) 0.0242(12) Uani 1 1 d . U . . .
H17A H 0.4549 0.4569 0.5343 0.029 Uiso 1 1 calc R . . . .
H17B H 0.3961 0.5687 0.5314 0.029 Uiso 1 1 calc R . . . .
C40 C 0.2796(4) 1.1861(6) 0.54120(17) 0.0289(13) Uani 1 1 d . U . . .
H40 H 0.2649 1.2010 0.5637 0.035 Uiso 1 1 calc R . . . .
C37 C 0.3462(3) 1.0699(5) 0.50199(16) 0.0238(11) Uani 1 1 d . U . . .
C34 C 0.3921(4) 1.0158(6) 0.43544(17) 0.0316(14) Uani 1 1 d . U . . .
H34 H 0.4071 0.9965 0.4133 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4217(4) 0.9437(6) 0.46278(16) 0.0285(13) Uani 1 1 d . U . . .
H33 H 0.4570 0.8796 0.4585 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5712(4) 0.5833(6) 0.55048(16) 0.0277(13) Uani 1 1 d . U . . .
H19A H 0.6058 0.6444 0.5607 0.033 Uiso 1 1 calc R . . . .
H19B H 0.5737 0.5935 0.5259 0.033 Uiso 1 1 calc R . . . .
C36 C 0.3184(3) 1.1427(6) 0.47446(16) 0.0250(12) Uani 1 1 d . U . . .
C31 C 0.4561(3) 0.7878(5) 0.52489(15) 0.0217(11) Uani 1 1 d . U . . .
C14 C 0.6630(4) 0.4439(7) 0.61596(18) 0.0380(15) Uani 1 1 d . U . . .
H14A H 0.7083 0.4216 0.6021 0.046 Uiso 1 1 calc R . . . .
H14B H 0.6629 0.3915 0.6360 0.046 Uiso 1 1 calc R . . . .
C35 C 0.3423(4) 1.1126(6) 0.44089(17) 0.0305(13) Uani 1 1 d . U . . .
H35 H 0.3240 1.1590 0.4226 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3748(3) 0.6935(6) 0.65116(16) 0.0268(13) Uani 1 1 d . U . . .
H20 H 0.3388 0.6314 0.6458 0.032 Uiso 1 1 calc R . . . .
C18 C 0.6003(4) 0.4551(6) 0.55978(16) 0.0304(13) Uani 1 1 d . U . . .
H18A H 0.5722 0.3950 0.5460 0.036 Uiso 1 1 calc R . . . .
H18B H 0.6561 0.4491 0.5541 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5029(3) 0.7686(6) 0.65148(15) 0.0240(12) Uani 1 1 d . U . . .
C30 C 0.4650(3) 0.7333(5) 0.56088(15) 0.0214(11) Uani 1 1 d . U . . .
H30A H 0.5035 0.7823 0.5733 0.026 Uiso 1 1 calc R . . . .
H30B H 0.4147 0.7410 0.5726 0.026 Uiso 1 1 calc R . . . .
C38 C 0.2699(3) 1.2446(6) 0.48269(18) 0.0310(13) Uani 1 1 d . U . . .
H38 H 0.2507 1.2957 0.4655 0.037 Uiso 1 1 calc R . . . .
N6 N 0.2699(4) 0.1049(6) 0.71228(16) 0.0441(15) Uani 1 1 d . U . . .
C15 C 0.6702(4) 0.5795(7) 0.62690(17) 0.0356(15) Uani 1 1 d . U . . .
C13 C 0.5566(4) 0.2976(6) 0.60109(17) 0.0325(14) Uani 1 1 d . U . . .
H13A H 0.5588 0.2748 0.6250 0.039 Uiso 1 1 calc R . . . .
H13B H 0.5876 0.2383 0.5882 0.039 Uiso 1 1 calc R . . . .
C39 C 0.2514(4) 1.2675(6) 0.51586(17) 0.0320(13) Uani 1 1 d . U . . .
H39 H 0.2207 1.3356 0.5217 0.038 Uiso 1 1 calc R . . . .
C21 C 0.3463(4) 0.8008(6) 0.66695(17) 0.0337(14) Uani 1 1 d . U . . .
H21 H 0.2930 0.8081 0.6725 0.040 Uiso 1 1 calc R . . . .
C16 C 0.3775(4) 0.4655(6) 0.57448(15) 0.0260(12) Uani 1 1 d . U . . .
H16A H 0.3446 0.5294 0.5845 0.031 Uiso 1 1 calc R . . . .
H16B H 0.3427 0.4047 0.5642 0.031 Uiso 1 1 calc R . . . .
C29 C 0.4783(4) 0.8812(6) 0.66616(16) 0.0288(13) Uani 1 1 d . U . . .
C6 C 0.3957(4) 0.2104(6) 0.71452(17) 0.0352(14) Uani 1 1 d . U . . .
C28 C 0.5354(4) 0.9742(7) 0.67233(18) 0.0382(15) Uani 1 1 d . U . . .
H28 H 0.5200 1.0495 0.6816 0.046 Uiso 1 1 calc R . . . .
C26 C 0.6386(4) 0.8393(7) 0.65140(17) 0.0325(14) Uani 1 1 d . U . . .
H26 H 0.6922 0.8265 0.6472 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4132(4) 0.3353(6) 0.66176(16) 0.0279(13) Uani 1 1 d . U . . .
C27 C 0.6125(5) 0.9533(7) 0.66471(19) 0.0432(17) Uani 1 1 d . U . . .
H27 H 0.6492 1.0159 0.6684 0.052 Uiso 1 1 calc R . . . .
C5 C 0.3381(5) 0.1296(7) 0.72972(17) 0.0391(15) Uani 1 1 d . U . . .
C12 C 0.4705(4) 0.2956(6) 0.58877(16) 0.0284(13) Uani 1 1 d . U . . .
H12A H 0.4695 0.2963 0.5640 0.034 Uiso 1 1 calc R . . . .
H12B H 0.4452 0.2201 0.5964 0.034 Uiso 1 1 calc R . . . .
C22 C 0.3976(4) 0.8938(7) 0.67393(17) 0.0332(14) Uani 1 1 d . U . . .
H22 H 0.3792 0.9663 0.6839 0.040 Uiso 1 1 calc R . . . .
C11 C 0.3695(4) 0.3614(6) 0.62872(16) 0.0295(13) Uani 1 1 d . U . . .
H11A H 0.3433 0.2868 0.6210 0.035 Uiso 1 1 calc R . . . .
H11B H 0.3293 0.4238 0.6327 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4283(7) 0.1041(9) 0.7775(2) 0.064(2) Uani 1 1 d . U . . .
H9 H 0.4406 0.0680 0.7983 0.077 Uiso 1 1 calc R . . . .
C4 C 0.3559(6) 0.0749(8) 0.76184(19) 0.055(2) Uani 1 1 d . U . . .
C8 C 0.4809(7) 0.1832(8) 0.7631(2) 0.060(2) Uani 1 1 d . U . . .
H8A H 0.5279 0.2016 0.7744 0.073 Uiso 1 1 calc R . . . .
C7 C 0.4647(5) 0.2385(8) 0.73092(18) 0.0439(17) Uani 1 1 d . U . . .
H7 H 0.5007 0.2931 0.7212 0.053 Uiso 1 1 calc R . . . .
O4 O 0.0915(3) 0.5037(4) 0.59936(12) 0.0343(11) Uani 1 1 d . U . . .
O5 O 0.1950(3) 0.3906(4) 0.59303(12) 0.0322(10) Uani 1 1 d . U . . .
N10 N 0.1635(3) 0.4857(5) 0.60446(13) 0.0277(11) Uani 1 1 d . U . . .
O6 O 0.2036(3) 0.5628(4) 0.62133(12) 0.0373(11) Uani 1 1 d . U . . .
C1 C 0.2178(6) 0.0269(8) 0.7261(2) 0.057(2) Uani 1 1 d . U . . .
H1 H 0.1712 0.0097 0.7144 0.069 Uiso 1 1 calc R . . . .
C2 C 0.2309(7) -0.0297(11) 0.7577(2) 0.078(3) Uani 1 1 d . U . . .
H2 H 0.1930 -0.0826 0.7668 0.094 Uiso 1 1 calc R . . . .
C3 C 0.2985(7) -0.0074(10) 0.7750(2) 0.075(3) Uani 1 1 d . U . . .
H3 H 0.3075 -0.0465 0.7957 0.090 Uiso 1 1 calc R . . . .
O3 O 0.7359(3) 0.6284(6) 0.63138(16) 0.0578(16) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.928(5) . ?
Cu1 N4 2.044(5) . ?
Cu1 N3 2.081(5) . ?
Cu1 N2 2.057(5) . ?
Cu1 N7 2.353(5) . ?
O2 C31 1.226(7) . ?
N1 C25 1.388(8) . ?
N1 C15 1.340(8) . ?
N4 C20 1.316(7) . ?
N4 C24 1.379(8) . ?
N3 C16 1.495(7) . ?
N3 C12 1.506(8) . ?
N3 C11 1.480(8) . ?
O1 C10 1.216(8) . ?
N2 C14 1.474(8) . ?
N2 C18 1.487(8) . ?
N2 C13 1.483(9) . ?
N9 C40 1.313(8) . ?
N9 C37 1.362(8) . ?
N5 H5 0.8600 . ?
N5 C6 1.410(8) . ?
N5 C10 1.364(8) . ?
N7 C17 1.482(7) . ?
N7 C19 1.470(7) . ?
N7 C30 1.454(7) . ?
C25 C24 1.430(8) . ?
C25 C26 1.375(9) . ?
C32 N8 1.407(8) . ?
C32 C37 1.426(8) . ?
C32 C33 1.375(9) . ?
N8 H8 0.8600 . ?
N8 C31 1.359(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.512(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.411(9) . ?
C37 C36 1.417(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.418(9) . ?
C34 C35 1.361(9) . ?
C33 H33 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.517(9) . ?
C36 C35 1.415(9) . ?
C36 C38 1.412(9) . ?
C31 C30 1.537(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.535(10) . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.402(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C24 C29 1.411(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C38 H38 0.9300 . ?
C38 C39 1.361(9) . ?
N6 C5 1.365(10) . ?
N6 C1 1.336(10) . ?
C15 O3 1.242(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.533(9) . ?
C39 H39 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.357(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C29 C28 1.415(9) . ?
C29 C22 1.403(9) . ?
C6 C5 1.438(10) . ?
C6 C7 1.366(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.356(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.412(10) . ?
C10 C11 1.517(8) . ?
C27 H27 0.9300 . ?
C5 C4 1.424(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C22 H22 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C4 1.403(14) . ?
C9 C8 1.357(14) . ?
C4 C3 1.414(13) . ?
C8 H8A 0.9300 . ?
C8 C7 1.425(10) . ?
C7 H7 0.9300 . ?
O4 N10 1.248(7) . ?
O5 N10 1.242(7) . ?
N10 O6 1.262(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(15) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 81.8(2) . . ?
N1 Cu1 N3 167.5(2) . . ?
N1 Cu1 N2 82.7(2) . . ?
N1 Cu1 N7 100.6(2) . . ?
N4 Cu1 N3 110.3(2) . . ?
N4 Cu1 N2 164.5(2) . . ?
N4 Cu1 N7 99.21(18) . . ?
N3 Cu1 N7 80.99(18) . . ?
N2 Cu1 N3 85.3(2) . . ?
N2 Cu1 N7 82.67(19) . . ?
C25 N1 Cu1 116.4(4) . . ?
C15 N1 Cu1 118.6(5) . . ?
C15 N1 C25 124.9(5) . . ?
C20 N4 Cu1 131.7(4) . . ?
C20 N4 C24 118.1(5) . . ?
C24 N4 Cu1 110.1(4) . . ?
C16 N3 Cu1 106.3(4) . . ?
C16 N3 C12 111.6(5) . . ?
C12 N3 Cu1 107.7(4) . . ?
C11 N3 Cu1 114.5(4) . . ?
C11 N3 C16 108.3(5) . . ?
C11 N3 C12 108.5(5) . . ?
C14 N2 Cu1 105.4(4) . . ?
C14 N2 C18 111.5(5) . . ?
C14 N2 C13 113.0(5) . . ?
C18 N2 Cu1 110.6(4) . . ?
C13 N2 Cu1 103.5(4) . . ?
C13 N2 C18 112.2(5) . . ?
C40 N9 C37 117.3(5) . . ?
C6 N5 H5 116.1 . . ?
C10 N5 H5 116.1 . . ?
C10 N5 C6 127.7(6) . . ?
C17 N7 Cu1 105.4(3) . . ?
C19 N7 Cu1 97.4(3) . . ?
C19 N7 C17 115.5(5) . . ?
C30 N7 Cu1 111.6(3) . . ?
C30 N7 C17 111.6(4) . . ?
C30 N7 C19 114.1(5) . . ?
N1 C25 C24 112.3(5) . . ?
C26 C25 N1 128.8(6) . . ?
C26 C25 C24 118.9(6) . . ?
N8 C32 C37 115.7(5) . . ?
C33 C32 N8 124.8(6) . . ?
C33 C32 C37 119.5(6) . . ?
C32 N8 H8 116.6 . . ?
C31 N8 C32 126.8(5) . . ?
C31 N8 H8 116.6 . . ?
N7 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
N7 C17 C16 111.2(5) . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
N9 C40 H40 118.0 . . ?
N9 C40 C39 124.1(6) . . ?
C39 C40 H40 118.0 . . ?
N9 C37 C32 117.0(5) . . ?
N9 C37 C36 123.2(6) . . ?
C36 C37 C32 119.9(6) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C35 C34 C33 121.5(6) . . ?
C32 C33 C34 119.9(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
N7 C19 H19A 109.2 . . ?
N7 C19 H19B 109.2 . . ?
N7 C19 C18 112.0(5) . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C35 C36 C37 119.1(6) . . ?
C38 C36 C37 116.9(6) . . ?
C38 C36 C35 123.9(6) . . ?
O2 C31 N8 124.6(6) . . ?
O2 C31 C30 121.9(5) . . ?
N8 C31 C30 113.5(5) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 C15 110.9(5) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N4 C20 H20 118.3 . . ?
N4 C20 C21 123.3(6) . . ?
C21 C20 H20 118.3 . . ?
N2 C18 C19 113.9(5) . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N4 C24 C25 117.9(5) . . ?
N4 C24 C29 121.8(5) . . ?
C29 C24 C25 120.3(6) . . ?
N7 C30 C31 115.2(5) . . ?
N7 C30 H30A 108.5 . . ?
N7 C30 H30B 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C36 C38 H38 120.2 . . ?
C39 C38 C36 119.6(6) . . ?
C39 C38 H38 120.2 . . ?
C1 N6 C5 118.4(7) . . ?
N1 C15 C14 110.8(6) . . ?
O3 C15 N1 127.9(7) . . ?
O3 C15 C14 121.2(6) . . ?
N2 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
N2 C13 C12 109.4(5) . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C40 C39 H39 120.6 . . ?
C38 C39 C40 118.8(6) . . ?
C38 C39 H39 120.6 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
N3 C16 C17 112.6(5) . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C24 C29 C28 118.9(6) . . ?
C22 C29 C24 117.3(6) . . ?
C22 C29 C28 123.7(6) . . ?
N5 C6 C5 113.7(6) . . ?
C7 C6 N5 125.1(7) . . ?
C7 C6 C5 121.2(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(7) . . ?
C27 C28 H28 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
O1 C10 N5 125.5(6) . . ?
O1 C10 C11 122.0(6) . . ?
N5 C10 C11 112.4(6) . . ?
C28 C27 C26 121.8(7) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N6 C5 C6 118.8(6) . . ?
N6 C5 C4 122.7(7) . . ?
C4 C5 C6 118.5(8) . . ?
N3 C12 C13 111.5(5) . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C21 C22 C29 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C29 C22 H22 119.9 . . ?
N3 C11 C10 110.9(5) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C4 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C4 122.1(8) . . ?
C9 C4 C5 118.5(8) . . ?
C9 C4 C3 125.5(8) . . ?
C3 C4 C5 116.0(9) . . ?
C9 C8 H8A 119.8 . . ?
C9 C8 C7 120.5(9) . . ?
C7 C8 H8A 119.8 . . ?
C6 C7 C8 119.2(8) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
O4 N10 O6 120.2(5) . . ?
O5 N10 O4 119.2(5) . . ?
O5 N10 O6 120.6(5) . . ?
N6 C1 H1 118.9 . . ?
N6 C1 C2 122.2(10) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(10) . . ?
C3 C2 H2 120.1 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(9) . . ?
C2 C3 H3 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C25 C24 10.9(7) . . . . ?
Cu1 N1 C25 C26 -169.9(6) . . . . ?
Cu1 N1 C15 C14 -8.5(8) . . . . ?
Cu1 N1 C15 O3 174.2(7) . . . . ?
Cu1 N4 C20 C21 -176.1(5) . . . . ?
Cu1 N4 C24 C25 -6.0(7) . . . . ?
Cu1 N4 C24 C29 174.4(5) . . . . ?
Cu1 N3 C16 C17 52.2(5) . . . . ?
Cu1 N3 C12 C13 17.1(6) . . . . ?
Cu1 N3 C11 C10 -44.3(6) . . . . ?
Cu1 N2 C14 C15 -36.2(7) . . . . ?
Cu1 N2 C18 C19 19.5(7) . . . . ?
Cu1 N2 C13 C12 50.3(6) . . . . ?
Cu1 N7 C17 C16 23.7(5) . . . . ?
Cu1 N7 C19 C18 49.1(5) . . . . ?
Cu1 N7 C30 C31 177.5(4) . . . . ?
O2 C31 C30 N7 -9.0(8) . . . . ?
N1 C25 C24 N4 -2.6(8) . . . . ?
N1 C25 C24 C29 177.0(5) . . . . ?
N1 C25 C26 C27 -179.6(6) . . . . ?
N4 C20 C21 C22 2.0(11) . . . . ?
N4 C24 C29 C28 -177.2(6) . . . . ?
N4 C24 C29 C22 3.0(9) . . . . ?
O1 C10 C11 N3 28.5(9) . . . . ?
N2 C14 C15 N1 30.8(8) . . . . ?
N2 C14 C15 O3 -151.7(7) . . . . ?
N2 C13 C12 N3 -46.3(7) . . . . ?
N9 C40 C39 C38 2.4(10) . . . . ?
N9 C37 C36 C35 -178.9(5) . . . . ?
N9 C37 C36 C38 3.1(8) . . . . ?
N5 C6 C5 N6 -3.4(9) . . . . ?
N5 C6 C5 C4 174.2(7) . . . . ?
N5 C6 C7 C8 -174.3(7) . . . . ?
N5 C10 C11 N3 -153.9(5) . . . . ?
N7 C17 C16 N3 -52.0(7) . . . . ?
N7 C19 C18 N2 -51.6(7) . . . . ?
C25 N1 C15 C14 174.1(6) . . . . ?
C25 N1 C15 O3 -3.2(12) . . . . ?
C25 C24 C29 C28 3.1(9) . . . . ?
C25 C24 C29 C22 -176.7(6) . . . . ?
C25 C26 C27 C28 2.5(11) . . . . ?
C32 N8 C31 O2 7.5(9) . . . . ?
C32 N8 C31 C30 -172.4(5) . . . . ?
C32 C37 C36 C35 0.6(8) . . . . ?
C32 C37 C36 C38 -177.4(5) . . . . ?
N8 C32 C37 N9 0.0(8) . . . . ?
N8 C32 C37 C36 -179.6(5) . . . . ?
N8 C32 C33 C34 178.3(6) . . . . ?
N8 C31 C30 N7 170.9(5) . . . . ?
C17 N7 C19 C18 -61.9(7) . . . . ?
C17 N7 C30 C31 -64.9(6) . . . . ?
C40 N9 C37 C32 177.8(5) . . . . ?
C40 N9 C37 C36 -2.6(8) . . . . ?
C37 N9 C40 C39 -0.2(9) . . . . ?
C37 C32 N8 C31 164.4(5) . . . . ?
C37 C32 C33 C34 -2.2(9) . . . . ?
C37 C36 C35 C34 -0.8(9) . . . . ?
C37 C36 C38 C39 -0.7(9) . . . . ?
C33 C32 N8 C31 -16.1(9) . . . . ?
C33 C32 C37 N9 -179.6(5) . . . . ?
C33 C32 C37 C36 0.9(8) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C19 N7 C17 C16 129.9(5) . . . . ?
C19 N7 C30 C31 68.3(6) . . . . ?
C36 C38 C39 C40 -1.8(9) . . . . ?
C14 N2 C18 C19 -97.5(6) . . . . ?
C14 N2 C13 C12 163.8(5) . . . . ?
C35 C34 C33 C32 2.0(9) . . . . ?
C35 C36 C38 C39 -178.6(6) . . . . ?
C20 N4 C24 C25 177.1(6) . . . . ?
C20 N4 C24 C29 -2.6(9) . . . . ?
C20 C21 C22 C29 -1.5(10) . . . . ?
C18 N2 C14 C15 83.9(7) . . . . ?
C18 N2 C13 C12 -69.0(6) . . . . ?
C24 N4 C20 C21 0.1(9) . . . . ?
C24 C25 C26 C27 -0.5(10) . . . . ?
C24 C29 C28 C27 -1.2(10) . . . . ?
C24 C29 C22 C21 -0.9(10) . . . . ?
C30 N7 C17 C16 -97.5(6) . . . . ?
C30 N7 C19 C18 166.7(5) . . . . ?
C38 C36 C35 C34 177.0(6) . . . . ?
N6 C5 C4 C9 178.7(8) . . . . ?
N6 C5 C4 C3 -0.1(12) . . . . ?
N6 C1 C2 C3 -1.0(16) . . . . ?
C15 N1 C25 C24 -171.7(6) . . . . ?
C15 N1 C25 C26 7.5(11) . . . . ?
C13 N2 C14 C15 -148.5(6) . . . . ?
C13 N2 C18 C19 134.6(6) . . . . ?
C16 N3 C12 C13 133.4(5) . . . . ?
C16 N3 C11 C10 -162.6(5) . . . . ?
C29 C28 C27 C26 -1.6(12) . . . . ?
C6 N5 C10 O1 2.5(11) . . . . ?
C6 N5 C10 C11 -175.0(6) . . . . ?
C6 C5 C4 C9 1.1(12) . . . . ?
C6 C5 C4 C3 -177.7(8) . . . . ?
C28 C29 C22 C21 179.4(7) . . . . ?
C26 C25 C24 N4 178.1(6) . . . . ?
C26 C25 C24 C29 -2.2(9) . . . . ?
C10 N5 C6 C5 173.0(6) . . . . ?
C10 N5 C6 C7 -10.3(11) . . . . ?
C5 N6 C1 C2 0.0(13) . . . . ?
C5 C6 C7 C8 2.2(11) . . . . ?
C5 C4 C3 C2 -0.9(15) . . . . ?
C12 N3 C16 C17 -65.0(6) . . . . ?
C12 N3 C11 C10 76.0(6) . . . . ?
C22 C29 C28 C27 178.6(7) . . . . ?
C11 N3 C16 C17 175.6(5) . . . . ?
C11 N3 C12 C13 -107.4(6) . . . . ?
C9 C4 C3 C2 -179.6(10) . . . . ?
C9 C8 C7 C6 -0.3(13) . . . . ?
C4 C9 C8 C7 -1.1(15) . . . . ?
C8 C9 C4 C5 0.7(14) . . . . ?
C8 C9 C4 C3 179.4(10) . . . . ?
C7 C6 C5 N6 179.7(7) . . . . ?
C7 C6 C5 C4 -2.6(11) . . . . ?
C1 N6 C5 C6 178.1(7) . . . . ?
C1 N6 C5 C4 0.5(11) . . . . ?
C1 C2 C3 C4 1.4(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -7 6 0.0678 -1.9945 -7.0049 6.0252 -0.8469 0.2228 -0.5596
1 -7 7 0.0615 1.0062 -7.0040 7.0288 -0.6693 0.1908 -0.7693
11 2 3 0.1227 11.0010 2.0043 3.0052 0.8444 -0.2184 -0.5843
-1 7 -7 0.0684 -1.0062 7.0040 -7.0288 0.6693 -0.1908 0.7693
-9 4 -8 0.1120 -9.0056 3.9999 -8.0264 -0.1021 0.0227 1.0434
-11 -1 -3 0.1326 -11.0018 -1.0038 -3.0093 -0.7519 0.1561 0.6725
-1 0 -25 0.0762 -1.0009 0.0020 -24.9969 0.2396 0.8807 0.3731
-7 4 11 0.0927 -7.0046 3.9988 10.9728 -0.2058 -0.6452 0.6782
8 5 -2 0.1033 7.9976 5.0054 -2.0101 0.9929 -0.2325 -0.0608
1 0 25 0.0265 1.0009 -0.0020 24.9969 -0.2396 -0.8807 -0.3731
10 -2 7 0.1109 10.0042 -1.9985 7.0197 0.3625 -0.1111 -0.9205
-6 -2 20 0.0788 -5.9989 -2.0048 19.9980 -0.8068 -0.5873 -0.0275
2 -4 -20 0.0644 2.0030 -3.9996 -19.9777 -0.0015 0.9571 -0.2386

_olex2_submission_special_instructions 'No special instructions were received'
