# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_tk_cul10mo4b_120
_database_code_depnum_ccdc_archive 'CCDC 1473716'
_audit_update_record             
;
2016-06-15 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_date             2015-05-22T23:50:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H50 Cu2 Mo N16 O9'
_chemical_formula_sum            'C38 H50 Cu2 Mo N16 O9'
_chemical_formula_weight         1097.96

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4995(3)
_cell_length_b                   13.45980(10)
_cell_length_c                   20.4476(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.588(2)
_cell_angle_gamma                90
_cell_volume                     4666.03(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    31892
_cell_measurement_theta_min      3.0078
_cell_measurement_theta_max      28.6951

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.091
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0672
0 0 1 0.0685
0 0 -1 0.0576
-1 -1 0 0.0916
1 1 0 0.1152
1 0 -1 0.0242
-1 1 0 0.099
1 -1 0 0.1157
-1 0 0 0.1078
2 1 -5 0.0615
2 -1 -5 0.0629

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
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_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.908
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.896

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_ub_11      -0.0282672
_diffrn_orient_matrix_ub_12      -0.0248842
_diffrn_orient_matrix_ub_13      0.0093966
_diffrn_orient_matrix_ub_21      -0.0142901
_diffrn_orient_matrix_ub_22      0.0464331
_diffrn_orient_matrix_ub_23      0.0061802
_diffrn_orient_matrix_ub_31      -0.0273412
_diffrn_orient_matrix_ub_32      0.0014864
_diffrn_orient_matrix_ub_33      -0.0361391
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_number            68179
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_reflns_Friedel_coverage         0
_reflns_number_total             11351
_reflns_number_gt                9681
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'

_computing_publication_materiall 'WinGX publication routines (Farrugia, 1999)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0353P)²+4.5168P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11351
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.298
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.45990(2) 0.70780(2) 0.18131(2) 0.00907(5) Uani 1 1 d . . . . .
Cu1 Cu 0.21466(2) 0.78866(2) 0.24219(2) 0.01528(7) Uani 1 1 d . . . . .
Cu2 Cu 0.74302(2) 0.61304(2) 0.19506(2) 0.01242(6) Uani 1 1 d . . . . .
C11 C 0.41997(13) 0.85530(15) 0.14069(11) 0.0152(4) Uani 1 1 d . . . . .
N11 N 0.39779(13) 0.93316(14) 0.11924(11) 0.0247(4) Uani 1 1 d . . . . .
C12 C 0.52661(12) 0.81195(15) 0.26380(11) 0.0139(4) Uani 1 1 d . . . . .
N12 N 0.56321(11) 0.86585(14) 0.30843(10) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.58317(12) 0.67823(15) 0.20821(10) 0.0128(4) Uani 1 1 d . . . . .
N13 N 0.64833(10) 0.66063(13) 0.22196(9) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.47794(12) 0.72467(15) 0.08321(11) 0.0140(4) Uani 1 1 d . . . . .
N14 N 0.48601(12) 0.73350(14) 0.03063(10) 0.0197(4) Uani 1 1 d . . . . .
C15 C 0.37557(12) 0.73869(15) 0.22723(11) 0.0139(4) Uani 1 1 d . . . . .
N15 N 0.32838(11) 0.75531(13) 0.24903(10) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.49452(12) 0.61951(15) 0.27793(11) 0.0149(4) Uani 1 1 d . . . . .
N16 N 0.51397(12) 0.57470(15) 0.33002(11) 0.0224(4) Uani 1 1 d . . . . .
C17 C 0.46061(12) 0.55473(15) 0.14933(11) 0.0139(4) Uani 1 1 d . . . . .
N17 N 0.46590(11) 0.47392(14) 0.13291(10) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.34296(13) 0.68091(15) 0.09954(11) 0.0152(4) Uani 1 1 d . . . . .
N18 N 0.28072(11) 0.66928(14) 0.05618(10) 0.0211(4) Uani 1 1 d . . . . .
N21 N 0.19064(11) 0.88281(13) 0.16005(11) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.19221(14) 0.86674(18) 0.09649(14) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.2133 0.8059 0.0883 0.029 Uiso 1 1 calc R U . . .
C23 C 0.16399(16) 0.9360(2) 0.04153(15) 0.0322(6) Uani 1 1 d . . . . .
H23 H 0.165 0.9224 -0.0037 0.039 Uiso 1 1 calc R U . . .
C24 C 0.13436(16) 1.02534(19) 0.05403(16) 0.0334(6) Uani 1 1 d . . . . .
H24 H 0.1132 1.0731 0.017 0.04 Uiso 1 1 calc R U . . .
C25 C 0.13602(15) 1.04407(18) 0.12106(15) 0.0288(6) Uani 1 1 d . . . . .
H25 H 0.1177 1.1057 0.1312 0.035 Uiso 1 1 calc R U . . .
C26 C 0.16465(13) 0.97202(16) 0.17291(14) 0.0228(5) Uani 1 1 d . . . . .
C27 C 0.17503(13) 0.98563(17) 0.24707(14) 0.0239(5) Uani 1 1 d . . . . .
H27 H 0.1597 1.0459 0.2621 0.029 Uiso 1 1 calc R U . . .
N28 N 0.20498(11) 0.91529(14) 0.29089(11) 0.0205(4) Uani 1 1 d . . . . .
C29 C 0.22411(15) 0.92948(18) 0.36726(14) 0.0269(5) Uani 1 1 d . . . . .
H29A H 0.195 0.988 0.3733 0.032 Uiso 1 1 calc R U . . .
H29B H 0.2812 0.9436 0.3921 0.032 Uiso 1 1 calc R U . . .
C30 C 0.20395(14) 0.84054(19) 0.40154(13) 0.0253(5) Uani 1 1 d . . . . .
H30A H 0.1465 0.8283 0.3779 0.03 Uiso 1 1 calc R U . . .
H30B H 0.2166 0.8559 0.4523 0.03 Uiso 1 1 calc R U . . .
C31 C 0.24756(14) 0.74614(19) 0.39752(12) 0.0239(5) Uani 1 1 d . . . . .
H31A H 0.3046 0.7604 0.4134 0.029 Uiso 1 1 calc R U . . .
H31B H 0.2411 0.695 0.4295 0.029 Uiso 1 1 calc R U . . .
N32 N 0.21602(11) 0.70922(13) 0.32414(10) 0.0172(4) Uani 1 1 d . . . . .
C33 C 0.18059(13) 0.62627(16) 0.30904(12) 0.0183(4) Uani 1 1 d . . . . .
H33 H 0.1771 0.5851 0.3454 0.022 Uiso 1 1 calc R U . . .
C34 C 0.14529(12) 0.59573(16) 0.23410(12) 0.0159(4) Uani 1 1 d . . . . .
C35 C 0.10798(14) 0.50550(17) 0.21291(13) 0.0206(5) Uani 1 1 d . . . . .
H35 H 0.105 0.4596 0.247 0.025 Uiso 1 1 calc R U . . .
C36 C 0.07471(14) 0.48305(18) 0.14023(13) 0.0240(5) Uani 1 1 d . . . . .
H36 H 0.0487 0.4214 0.1237 0.029 Uiso 1 1 calc R U . . .
C37 C 0.08045(14) 0.55228(18) 0.09309(13) 0.0244(5) Uani 1 1 d . . . . .
H37 H 0.0579 0.5391 0.0433 0.029 Uiso 1 1 calc R U . . .
C38 C 0.11926(13) 0.64139(17) 0.11839(12) 0.0204(5) Uani 1 1 d . . . . .
H38 H 0.1227 0.6884 0.0851 0.025 Uiso 1 1 calc R U . . .
N39 N 0.15196(10) 0.66365(13) 0.18783(10) 0.0150(4) Uani 1 1 d . . . . .
N41 N 0.81456(10) 0.56715(13) 0.29268(9) 0.0138(3) Uani 1 1 d . . . . .
C42 C 0.84179(13) 0.61591(16) 0.35428(12) 0.0183(4) Uani 1 1 d . . . . .
H42 H 0.8262 0.683 0.3548 0.022 Uiso 1 1 calc R U . . .
C43 C 0.89217(14) 0.57284(17) 0.41795(12) 0.0228(5) Uani 1 1 d . . . . .
H43 H 0.9094 0.6093 0.4613 0.027 Uiso 1 1 calc R U . . .
C44 C 0.91673(14) 0.47644(17) 0.41717(12) 0.0230(5) Uani 1 1 d . . . . .
H44 H 0.9524 0.4461 0.4598 0.028 Uiso 1 1 calc R U . . .
C45 C 0.88871(13) 0.42416(17) 0.35329(12) 0.0190(4) Uani 1 1 d . . . . .
H45 H 0.9051 0.3577 0.3514 0.023 Uiso 1 1 calc R U . . .
C46 C 0.83651(12) 0.47078(15) 0.29262(11) 0.0141(4) Uani 1 1 d . . . . .
C47 C 0.79467(12) 0.41849(15) 0.22546(11) 0.0150(4) Uani 1 1 d . . . . .
H47 H 0.8065 0.3512 0.2197 0.018 Uiso 1 1 calc R U . . .
N48 N 0.74192(10) 0.46575(13) 0.17495(9) 0.0150(4) Uani 1 1 d . . . . .
C49 C 0.69049(14) 0.41208(17) 0.11015(12) 0.0216(5) Uani 1 1 d . . . . .
H49A H 0.643 0.3887 0.1165 0.026 Uiso 1 1 calc R U . . .
H49B H 0.7189 0.3528 0.104 0.026 Uiso 1 1 calc R U . . .
C50 C 0.66510(14) 0.47476(17) 0.04353(12) 0.0210(5) Uani 1 1 d . . . . .
H50A H 0.6298 0.4348 0.0025 0.025 Uiso 1 1 calc R U . . .
H50B H 0.7123 0.4922 0.0345 0.025 Uiso 1 1 calc R U . . .
C51 C 0.62274(13) 0.56956(16) 0.04729(12) 0.0185(4) Uani 1 1 d . . . . .
H51A H 0.596 0.5981 -0.0011 0.022 Uiso 1 1 calc R U . . .
H51B H 0.5821 0.5547 0.066 0.022 Uiso 1 1 calc R U . . .
N52 N 0.67920(10) 0.64115(13) 0.09388(9) 0.0151(4) Uani 1 1 d . . . . .
C53 C 0.68888(13) 0.72605(16) 0.07109(12) 0.0178(4) Uani 1 1 d . . . . .
H53 H 0.6579 0.7465 0.0236 0.021 Uiso 1 1 calc R U . . .
C54 C 0.74946(13) 0.79097(15) 0.12070(12) 0.0163(4) Uani 1 1 d . . . . .
C55 C 0.76661(14) 0.88363(17) 0.10107(13) 0.0212(5) Uani 1 1 d . . . . .
H55 H 0.7391 0.9079 0.0539 0.025 Uiso 1 1 calc R U . . .
C56 C 0.82489(14) 0.94014(17) 0.15191(13) 0.0240(5) Uani 1 1 d . . . . .
H56 H 0.8375 1.0044 0.1403 0.029 Uiso 1 1 calc R U . . .
C57 C 0.86420(14) 0.90189(17) 0.21938(13) 0.0216(5) Uani 1 1 d . . . . .
H57 H 0.9047 0.9391 0.2548 0.026 Uiso 1 1 calc R U . . .
C58 C 0.84385(12) 0.80789(16) 0.23510(12) 0.0167(4) Uani 1 1 d . . . . .
H58 H 0.8714 0.7819 0.2817 0.02 Uiso 1 1 calc R U . . .
N59 N 0.78741(10) 0.75313(13) 0.18737(9) 0.0134(3) Uani 1 1 d . . . . .
O1 O 0.50905(10) 0.28096(13) 0.10718(9) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.12820(11) 0.60863(15) -0.04053(10) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.38957(12) 0.12252(16) 0.05665(10) 0.0293(4) Uani 1 1 d . . . . .
O4 O 0.59536(13) 0.08143(15) 0.30988(12) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.01840(12) 0.71463(15) 0.26759(12) 0.0312(4) Uani 1 1 d . . . . .
O6 O 0.48017(13) 0.35302(17) 0.33051(14) 0.0346(5) Uani 1 1 d . . . . .
O7 O 0.05587(15) 0.23035(17) -0.03620(12) 0.0361(5) Uani 1 1 d . . . . .
O8 O 0.51871(16) 0.7342(2) 0.44273(13) 0.0439(6) Uani 1 1 d . . . . .
O9 O 0.36022(14) 0.89396(19) 0.54642(14) 0.0451(6) Uani 1 1 d . . . . .
H1A H 0.4975(19) 0.337(3) 0.1112(17) 0.040(9) Uiso 1 1 d . . . . .
H1B H 0.5130(17) 0.279(2) 0.0693(17) 0.026(8) Uiso 1 1 d . . . . .
H2A H 0.170(2) 0.629(2) -0.0184(18) 0.039(9) Uiso 1 1 d . . . . .
H2B H 0.119(2) 0.615(2) -0.0831(19) 0.041(9) Uiso 1 1 d . . . . .
H3A H 0.397(2) 0.074(3) 0.0734(18) 0.040(10) Uiso 1 1 d . . . . .
H3B H 0.4253(19) 0.161(2) 0.0796(17) 0.036(9) Uiso 1 1 d . . . . .
H4A H 0.5785(19) 0.021(3) 0.3038(17) 0.042(9) Uiso 1 1 d . . . . .
H4B H 0.560(3) 0.111(4) 0.285(2) 0.082(17) Uiso 1 1 d . . . . .
H5A H 0.010(2) 0.732(3) 0.303(2) 0.066(13) Uiso 1 1 d . . . . .
H5B H 0.019(2) 0.762(3) 0.243(2) 0.054(12) Uiso 1 1 d . . . . .
H6A H 0.496(3) 0.411(4) 0.336(2) 0.076(14) Uiso 1 1 d . . . . .
H6B H 0.500(2) 0.342(3) 0.367(2) 0.041(12) Uiso 1 1 d . . . . .
H7A H 0.035(2) 0.239(3) -0.0147(19) 0.038(11) Uiso 1 1 d . . . . .
H7B H 0.074(2) 0.288(3) -0.037(2) 0.066(13) Uiso 1 1 d . . . . .
H8A H 0.520(2) 0.694(3) 0.420(2) 0.056(13) Uiso 1 1 d . . . . .
H8B H 0.552(2) 0.777(3) 0.449(2) 0.050(11) Uiso 1 1 d . . . . .
H9A H 0.370(2) 0.889(3) 0.586(2) 0.045(11) Uiso 1 1 d . . . . .
H9B H 0.367(2) 0.950(3) 0.536(2) 0.067(14) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Mo1 C13 2.158(2) . ?
Mo1 C15 2.159(2) . ?
Mo1 C12 2.160(2) . ?
Mo1 C17 2.163(2) . ?
Mo1 C11 2.165(2) . ?
Mo1 C18 2.171(2) . ?
Mo1 C16 2.171(2) . ?
Mo1 C14 2.173(2) . ?
Cu1 N32 1.9793(19) . ?
Cu1 N21 2.0069(19) . ?
Cu1 N28 2.0179(18) . ?
Cu1 N39 2.0929(18) . ?
Cu1 N15 2.1004(18) . ?
Cu2 N52 1.9653(18) . ?
Cu2 N41 2.0008(17) . ?
Cu2 N48 2.0232(17) . ?
Cu2 N59 2.0875(18) . ?
Cu2 N13 2.1338(18) . ?
C11 N11 1.147(3) . ?
C12 N12 1.150(3) . ?
C13 N13 1.147(3) . ?
C14 N14 1.149(3) . ?
C15 N15 1.150(3) . ?
C16 N16 1.149(3) . ?
C17 N17 1.154(3) . ?
C18 N18 1.149(3) . ?
N21 C22 1.329(3) . ?
N21 C26 1.358(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.95 . ?
C23 C24 1.387(4) . ?
C23 H23 0.95 . ?
C24 C25 1.382(4) . ?
C24 H24 0.95 . ?
C25 C26 1.377(3) . ?
C25 H25 0.95 . ?
C26 C27 1.462(4) . ?
C27 N28 1.268(3) . ?
C27 H27 0.95 . ?
N28 C29 1.469(3) . ?
C29 C30 1.508(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.525(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 N32 1.462(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
N32 C33 1.269(3) . ?
C33 C34 1.464(3) . ?
C33 H33 0.95 . ?
C34 N39 1.356(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.395(3) . ?
C35 H35 0.95 . ?
C36 C37 1.375(3) . ?
C36 H36 0.95 . ?
C37 C38 1.387(3) . ?
C37 H37 0.95 . ?
C38 N39 1.336(3) . ?
C38 H38 0.95 . ?
N41 C42 1.328(3) . ?
N41 C46 1.359(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.95 . ?
C43 C44 1.377(3) . ?
C43 H43 0.95 . ?
C44 C45 1.389(3) . ?
C44 H44 0.95 . ?
C45 C46 1.381(3) . ?
C45 H45 0.95 . ?
C46 C47 1.459(3) . ?
C47 N48 1.272(3) . ?
C47 H47 0.95 . ?
N48 C49 1.474(3) . ?
C49 C50 1.509(3) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.515(3) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 N52 1.460(3) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
N52 C53 1.274(3) . ?
C53 C54 1.462(3) . ?
C53 H53 0.95 . ?
C54 N59 1.358(3) . ?
C54 C55 1.385(3) . ?
C55 C56 1.387(3) . ?
C55 H55 0.95 . ?
C56 C57 1.376(3) . ?
C56 H56 0.95 . ?
C57 C58 1.394(3) . ?
C57 H57 0.95 . ?
C58 N59 1.331(3) . ?
C58 H58 0.95 . ?
O1 H1A 0.79(4) . ?
O1 H1B 0.81(3) . ?
O2 H2A 0.77(4) . ?
O2 H2B 0.82(4) . ?
O3 H3A 0.72(4) . ?
O3 H3B 0.82(3) . ?
O4 H4A 0.86(4) . ?
O4 H4B 0.77(5) . ?
O5 H5A 0.82(4) . ?
O5 H5B 0.82(4) . ?
O6 H6A 0.83(5) . ?
O6 H6B 0.70(4) . ?
O7 H7A 0.71(4) . ?
O7 H7B 0.84(4) . ?
O8 H8A 0.73(4) . ?
O8 H8B 0.81(4) . ?
O9 H9A 0.75(4) . ?
O9 H9B 0.81(4) . ?

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
C13 Mo1 C15 142.99(8) . . ?
C13 Mo1 C12 72.87(8) . . ?
C15 Mo1 C12 79.74(8) . . ?
C13 Mo1 C17 76.57(8) . . ?
C15 Mo1 C17 114.06(8) . . ?
C12 Mo1 C17 141.57(8) . . ?
C13 Mo1 C11 115.50(8) . . ?
C15 Mo1 C11 78.19(8) . . ?
C12 Mo1 C11 72.85(8) . . ?
C17 Mo1 C11 143.12(8) . . ?
C13 Mo1 C18 142.30(8) . . ?
C15 Mo1 C18 72.32(8) . . ?
C12 Mo1 C18 142.33(8) . . ?
C17 Mo1 C18 74.52(8) . . ?
C11 Mo1 C18 77.02(8) . . ?
C13 Mo1 C16 76.72(8) . . ?
C15 Mo1 C16 73.20(8) . . ?
C12 Mo1 C16 77.08(8) . . ?
C17 Mo1 C16 73.65(8) . . ?
C11 Mo1 C16 141.48(8) . . ?
C18 Mo1 C16 116.74(8) . . ?
C13 Mo1 C14 73.60(8) . . ?
C15 Mo1 C14 141.81(8) . . ?
C12 Mo1 C14 113.71(8) . . ?
C17 Mo1 C14 78.39(8) . . ?
C11 Mo1 C14 72.83(8) . . ?
C18 Mo1 C14 77.30(8) . . ?
C16 Mo1 C14 143.02(8) . . ?
N32 Cu1 N21 166.71(8) . . ?
N32 Cu1 N28 90.70(8) . . ?
N21 Cu1 N28 81.14(8) . . ?
N32 Cu1 N39 80.33(7) . . ?
N21 Cu1 N39 99.97(7) . . ?
N28 Cu1 N39 143.27(7) . . ?
N32 Cu1 N15 98.92(7) . . ?
N21 Cu1 N15 94.08(7) . . ?
N28 Cu1 N15 115.59(7) . . ?
N39 Cu1 N15 101.01(7) . . ?
N52 Cu2 N41 171.32(7) . . ?
N52 Cu2 N48 91.25(7) . . ?
N41 Cu2 N48 81.32(7) . . ?
N52 Cu2 N59 80.53(7) . . ?
N41 Cu2 N59 103.35(7) . . ?
N48 Cu2 N59 147.36(7) . . ?
N52 Cu2 N13 90.24(7) . . ?
N41 Cu2 N13 96.83(7) . . ?
N48 Cu2 N13 113.83(7) . . ?
N59 Cu2 N13 97.85(7) . . ?
N11 C11 Mo1 179.0(2) . . ?
N12 C12 Mo1 178.6(2) . . ?
N13 C13 Mo1 178.63(18) . . ?
C13 N13 Cu2 152.75(16) . . ?
N14 C14 Mo1 178.75(19) . . ?
N15 C15 Mo1 177.32(18) . . ?
C15 N15 Cu1 155.69(17) . . ?
N16 C16 Mo1 178.3(2) . . ?
N17 C17 Mo1 175.67(19) . . ?
N18 C18 Mo1 178.23(19) . . ?
C22 N21 C26 118.8(2) . . ?
C22 N21 Cu1 129.16(16) . . ?
C26 N21 Cu1 111.92(16) . . ?
N21 C22 C23 122.2(2) . . ?
N21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N21 C26 C25 122.0(2) . . ?
N21 C26 C27 113.7(2) . . ?
C25 C26 C27 124.1(2) . . ?
N28 C27 C26 118.6(2) . . ?
N28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 N28 C29 120.4(2) . . ?
C27 N28 Cu1 112.45(17) . . ?
C29 N28 Cu1 127.09(16) . . ?
N28 C29 C30 113.06(19) . . ?
N28 C29 H29A 109 . . ?
C30 C29 H29A 109 . . ?
N28 C29 H29B 109 . . ?
C30 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 113.7(2) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N32 C31 C30 109.63(19) . . ?
N32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
N32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 N32 C31 120.3(2) . . ?
C33 N32 Cu1 116.04(15) . . ?
C31 N32 Cu1 123.35(15) . . ?
N32 C33 C34 118.2(2) . . ?
N32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
N39 C34 C35 123.3(2) . . ?
N39 C34 C33 114.46(19) . . ?
C35 C34 C33 122.3(2) . . ?
C34 C35 C36 118.5(2) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C37 C36 C35 118.4(2) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N39 C38 C37 122.5(2) . . ?
N39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 N39 C34 117.48(19) . . ?
C38 N39 Cu1 131.61(15) . . ?
C34 N39 Cu1 110.92(14) . . ?
C42 N41 C46 118.19(18) . . ?
C42 N41 Cu2 129.95(15) . . ?
C46 N41 Cu2 111.86(14) . . ?
N41 C42 C43 122.7(2) . . ?
N41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 118.9(2) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 118.6(2) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
N41 C46 C45 122.32(19) . . ?
N41 C46 C47 114.51(18) . . ?
C45 C46 C47 122.90(19) . . ?
N48 C47 C46 117.96(19) . . ?
N48 C47 H47 121 . . ?
C46 C47 H47 121 . . ?
C47 N48 C49 119.63(18) . . ?
C47 N48 Cu2 112.52(14) . . ?
C49 N48 Cu2 127.82(14) . . ?
N48 C49 C50 113.16(18) . . ?
N48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
N48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 113.92(19) . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N52 C51 C50 109.84(18) . . ?
N52 C51 H51A 109.7 . . ?
C50 C51 H51A 109.7 . . ?
N52 C51 H51B 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C53 N52 C51 121.48(19) . . ?
C53 N52 Cu2 116.41(15) . . ?
C51 N52 Cu2 122.11(14) . . ?
N52 C53 C54 117.59(19) . . ?
N52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
N59 C54 C55 122.8(2) . . ?
N59 C54 C53 114.65(18) . . ?
C55 C54 C53 122.5(2) . . ?
C54 C55 C56 118.4(2) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C57 C56 C55 119.1(2) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 119.2(2) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
N59 C58 C57 122.6(2) . . ?
N59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C58 N59 C54 117.86(18) . . ?
C58 N59 Cu2 131.45(15) . . ?
C54 N59 Cu2 110.69(13) . . ?
H1A O1 H1B 105(3) . . ?
H2A O2 H2B 109(3) . . ?
H3A O3 H3B 109(3) . . ?
H4A O4 H4B 103(4) . . ?
H5A O5 H5B 111(4) . . ?
H6A O6 H6B 93(4) . . ?
H7A O7 H7B 101(4) . . ?
H8A O8 H8B 115(4) . . ?
H9A O9 H9B 111(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
C26 N21 C22 C23 -3.7(4) . . . . ?
Cu1 N21 C22 C23 171.36(19) . . . . ?
N21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
C22 N21 C26 C25 3.5(3) . . . . ?
Cu1 N21 C26 C25 -172.35(18) . . . . ?
C22 N21 C26 C27 -172.6(2) . . . . ?
Cu1 N21 C26 C27 11.5(2) . . . . ?
C24 C25 C26 N21 -0.6(4) . . . . ?
C24 C25 C26 C27 175.1(2) . . . . ?
N21 C26 C27 N28 -1.1(3) . . . . ?
C25 C26 C27 N28 -177.2(2) . . . . ?
C26 C27 N28 C29 173.6(2) . . . . ?
C26 C27 N28 Cu1 -9.9(3) . . . . ?
C27 N28 C29 C30 139.5(2) . . . . ?
Cu1 N28 C29 C30 -36.4(3) . . . . ?
N28 C29 C30 C31 60.5(3) . . . . ?
C29 C30 C31 N32 -71.7(3) . . . . ?
C30 C31 N32 C33 -115.0(2) . . . . ?
C30 C31 N32 Cu1 58.0(2) . . . . ?
C31 N32 C33 C34 175.81(19) . . . . ?
Cu1 N32 C33 C34 2.3(3) . . . . ?
N32 C33 C34 N39 -2.7(3) . . . . ?
N32 C33 C34 C35 177.8(2) . . . . ?
N39 C34 C35 C36 -0.6(3) . . . . ?
C33 C34 C35 C36 178.9(2) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C36 C37 C38 N39 -0.1(4) . . . . ?
C37 C38 N39 C34 -0.8(3) . . . . ?
C37 C38 N39 Cu1 179.16(17) . . . . ?
C35 C34 N39 C38 1.1(3) . . . . ?
C33 C34 N39 C38 -178.39(19) . . . . ?
C35 C34 N39 Cu1 -178.83(17) . . . . ?
C33 C34 N39 Cu1 1.6(2) . . . . ?
C46 N41 C42 C43 0.8(3) . . . . ?
Cu2 N41 C42 C43 -179.41(17) . . . . ?
N41 C42 C43 C44 1.7(4) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C42 N41 C46 C45 -3.2(3) . . . . ?
Cu2 N41 C46 C45 176.92(17) . . . . ?
C42 N41 C46 C47 170.99(19) . . . . ?
Cu2 N41 C46 C47 -8.9(2) . . . . ?
C44 C45 C46 N41 3.1(3) . . . . ?
C44 C45 C46 C47 -170.7(2) . . . . ?
N41 C46 C47 N48 -1.3(3) . . . . ?
C45 C46 C47 N48 172.9(2) . . . . ?
C46 C47 N48 C49 -171.19(19) . . . . ?
C46 C47 N48 Cu2 10.7(2) . . . . ?
C47 N48 C49 C50 -148.2(2) . . . . ?
Cu2 N48 C49 C50 29.6(3) . . . . ?
N48 C49 C50 C51 -57.1(3) . . . . ?
C49 C50 C51 N52 73.7(2) . . . . ?
C50 C51 N52 C53 120.6(2) . . . . ?
C50 C51 N52 Cu2 -60.3(2) . . . . ?
C51 N52 C53 C54 -177.11(19) . . . . ?
Cu2 N52 C53 C54 3.8(3) . . . . ?
N52 C53 C54 N59 -1.9(3) . . . . ?
N52 C53 C54 C55 178.1(2) . . . . ?
N59 C54 C55 C56 -0.2(4) . . . . ?
C53 C54 C55 C56 179.8(2) . . . . ?
C54 C55 C56 C57 0.9(4) . . . . ?
C55 C56 C57 C58 -0.7(4) . . . . ?
C56 C57 C58 N59 -0.2(3) . . . . ?
C57 C58 N59 C54 0.9(3) . . . . ?
C57 C58 N59 Cu2 -178.99(16) . . . . ?
C55 C54 N59 C58 -0.7(3) . . . . ?
C53 C54 N59 C58 179.34(19) . . . . ?
C55 C54 N59 Cu2 179.25(18) . . . . ?
C53 C54 N59 Cu2 -0.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N17 0.79(4) 2.04(4) 2.828(3) 173(3) .
O1 H1B N14 0.81(3) 2.06(3) 2.862(3) 175(3) 3_665
O2 H2A N18 0.77(4) 2.08(4) 2.841(3) 170(3) .
O2 H2B N12 0.82(4) 2.05(4) 2.851(3) 164(3) 4_575
O3 H3A N11 0.72(4) 2.12(4) 2.829(3) 169(4) 1_545
O3 H3B O1 0.82(3) 2.15(4) 2.945(3) 162(3) .
O4 H4A N12 0.86(4) 2.12(4) 2.960(3) 166(3) 1_545
O4 H4B O5 0.77(5) 1.98(5) 2.736(3) 167(5) 2_545
O5 H5A O1 0.82(4) 2.12(4) 2.941(3) 178(4) 2
O5 H5B O6 0.82(4) 1.94(4) 2.745(3) 167(4) 2
O6 H6A N16 0.83(5) 2.23(5) 3.050(3) 168(4) .
O6 H6B O7 0.70(4) 2.07(4) 2.756(3) 164(4) 4_666
O7 H7A O8 0.71(4) 2.07(4) 2.769(3) 168(4) 2_545
O7 H7B O9 0.84(4) 1.94(5) 2.750(3) 162(4) 2_545
O8 H8A N16 0.73(4) 2.40(4) 3.125(3) 172(4) .
O8 H8B O2 0.81(4) 2.04(4) 2.853(3) 176(4) 4_676
O9 H9A O4 0.75(4) 2.01(4) 2.736(3) 163(4) 3_666
O9 H9B O2 0.81(4) 2.14(5) 2.903(3) 158(4) 2


_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_tktd1242
_database_code_depnum_ccdc_archive 'CCDC 1473717'
_audit_update_record             
;
2016-06-15 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_date             2015-12-28T16:03:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Compound X'
_chemical_formula_moiety         'C92 H66 Cu4 Mo N26 O12'
_chemical_formula_sum            'C92 H66 Cu4 Mo N26 O12'
_chemical_formula_weight         2077.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_Int_Tables_number      86
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   17.0020(3)
_cell_length_b                   17.0020(3)
_cell_length_c                   16.6940(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4825.70(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31317
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            olive
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.079
0 -1 0 0.113
-1 0 0 0.114
1 0 0 0.089

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.815

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0140302
_diffrn_orient_matrix_ub_12      -0.0370453
_diffrn_orient_matrix_ub_13      0.0442796
_diffrn_orient_matrix_ub_21      0.0137436
_diffrn_orient_matrix_ub_22      0.0412672
_diffrn_orient_matrix_ub_23      0.0403241
_diffrn_orient_matrix_ub_31      -0.0554362
_diffrn_orient_matrix_ub_32      0.0196066
_diffrn_orient_matrix_ub_33      -0.0012095
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_number            76486
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             5507
_reflns_number_gt                3797
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0599P)²+3.6260P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5507
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_gt    26.113
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.75 0.75 0.25 0.04997(16) Uani 1 4 d S T P . .
Cu2 Cu 1.01353(3) 0.86895(3) 0.35351(3) 0.06643(17) Uani 1 1 d . . . . .
C11 C 0.6827(2) 0.7143(2) 0.1458(3) 0.0664(9) Uani 1 1 d . . . . .
N11 N 0.6479(2) 0.6945(3) 0.0911(3) 0.0910(11) Uani 1 1 d . . . . .
C12 C 0.8562(2) 0.8061(2) 0.2881(2) 0.0584(8) Uani 1 1 d . . . . .
N12 N 0.91268(18) 0.8349(2) 0.3113(2) 0.0684(8) Uani 1 1 d . . . . .
N21 N 1.05999(19) 0.9007(2) 0.2475(2) 0.0763(9) Uani 1 1 d . . . . .
C22 C 1.0342(3) 0.8820(4) 0.1741(4) 0.0983(15) Uani 1 1 d . . . . .
H22 H 0.9896 0.8508 0.1693 0.118 Uiso 1 1 calc R U . . .
C23 C 1.0714(5) 0.9071(5) 0.1059(4) 0.139(3) Uani 1 1 d . . . . .
H23 H 1.0522 0.8945 0.0553 0.167 Uiso 1 1 calc R U . . .
C24 C 1.1393(5) 0.9523(6) 0.1155(6) 0.152(3) Uani 1 1 d . . . . .
H24 H 1.1667 0.9691 0.0704 0.183 Uiso 1 1 calc R U . . .
C25 C 1.1658(4) 0.9719(4) 0.1883(5) 0.119(2) Uani 1 1 d . . . . .
H25 H 1.2102 1.0034 0.1941 0.143 Uiso 1 1 calc R U . . .
C26 C 1.1259(3) 0.9445(3) 0.2548(3) 0.0857(13) Uani 1 1 d . . . . .
C27 C 1.1501(3) 0.9623(3) 0.3375(4) 0.0871(14) Uani 1 1 d . . . . .
O28 O 1.2093(2) 1.0045(2) 0.3506(3) 0.1171(14) Uani 1 1 d . . . . .
N29 N 1.1025(2) 0.9296(2) 0.3922(2) 0.0773(9) Uani 1 1 d . . . . .
C30 C 1.1066(3) 0.9413(3) 0.4732(4) 0.0880(14) Uani 1 1 d . . . . .
C31 C 1.1641(4) 0.9807(3) 0.5173(4) 0.1102(19) Uani 1 1 d . . . . .
H31 H 1.2074 1.0022 0.4914 0.132 Uiso 1 1 calc R U . . .
C32 C 1.1570(5) 0.9877(4) 0.5995(6) 0.135(3) Uani 1 1 d . . . . .
H32 H 1.1951 1.0158 0.6274 0.162 Uiso 1 1 calc R U . . .
C33 C 1.0971(5) 0.9556(4) 0.6404(4) 0.122(2) Uani 1 1 d . . . . .
H33 H 1.0956 0.9603 0.6959 0.146 Uiso 1 1 calc R U . . .
C34 C 1.0359(4) 0.9142(3) 0.6001(4) 0.1047(18) Uani 1 1 d . . . . .
C35 C 0.9707(5) 0.8801(4) 0.6348(4) 0.1075(18) Uani 1 1 d . . . . .
H35 H 0.965 0.8829 0.6902 0.129 Uiso 1 1 calc R U . . .
C36 C 0.9157(4) 0.8436(4) 0.5925(4) 0.1076(18) Uani 1 1 d . . . . .
H36 H 0.8723 0.8212 0.6176 0.129 Uiso 1 1 calc R U . . .
C37 C 0.9249(4) 0.8393(3) 0.5057(3) 0.0955(14) Uani 1 1 d . . . . .
H37 H 0.8867 0.8142 0.4751 0.115 Uiso 1 1 calc R U . . .
N38 N 0.9862(2) 0.8703(2) 0.4701(2) 0.0758(9) Uani 1 1 d . . . . .
C39 C 1.0430(3) 0.9083(3) 0.5152(3) 0.0826(13) Uani 1 1 d . . . . .
N40 N 1.0611(2) 0.7427(2) 0.3541(2) 0.0766(9) Uani 1 1 d . . . . .
C41 C 1.1316(3) 0.7247(3) 0.3289(5) 0.1132(19) Uani 1 1 d . . . . .
H41 H 1.1622 0.7643 0.3063 0.136 Uiso 1 1 calc R U . . .
C42 C 1.1630(4) 0.6504(4) 0.3341(5) 0.137(3) Uani 1 1 d . . . . .
H42 H 1.2137 0.6406 0.3156 0.164 Uiso 1 1 calc R U . . .
C43 C 1.1202(4) 0.5923(4) 0.3659(4) 0.1088(18) Uani 1 1 d . . . . .
H43 H 1.1414 0.5422 0.3725 0.131 Uiso 1 1 calc R U . . .
C44 C 1.0458(4) 0.6079(3) 0.3881(4) 0.1043(17) Uani 1 1 d . . . . .
H44 H 1.0137 0.5682 0.408 0.125 Uiso 1 1 calc R U . . .
C45 C 1.0176(3) 0.6835(3) 0.3810(3) 0.0931(14) Uani 1 1 d . . . . .
H45 H 0.9657 0.6935 0.3956 0.112 Uiso 1 1 calc R U . . .
N1 N 0.25 0.75 0.1686(10) 0.244(7) Uani 1 2 d S T P . .
C2 C 0.25 0.75 0.1009(16) 0.35(2) Uani 1 2 d S T P . .
C3 C 0.25 0.75 0.0248(11) 0.345(17) Uani 1 2 d S T P . .
H3A H 0.2732 0.7979 0.0056 0.517 Uiso 0.5 1 d R U P . .
H3B H 0.1969 0.7462 0.0056 0.517 Uiso 0.5 1 d R U P . .
H3C H 0.2799 0.7059 0.0056 0.517 Uiso 0.5 1 d R U P . .
O4 O 0.8741(5) 0.8116(5) 0.8121(5) 0.162(3) Uani 0.7 1 d . . P . .
O5 O 1.1092(6) 0.4155(6) 0.4650(5) 0.158(3) Uani 0.6 1 d . . P . .
O6 O 1.3118(11) 1.1170(12) 0.4112(11) 0.215(9) Uani 0.4 1 d . . P . .
O7 O 0.75 0.75 0.7882(12) 0.127(7) Uiso 0.3 2 d S . P . .
O8 O 1.25 1.25 0.4377(18) 0.175(10) Uiso 0.3 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Mo1 C12 2.139(4) 2_665 ?
Mo1 C12 2.139(4) 7_576 ?
Mo1 C12 2.139(4) 8_756 ?
Mo1 C12 2.139(4) . ?
Mo1 C11 2.168(4) 7_576 ?
Mo1 C11 2.168(4) 8_756 ?
Mo1 C11 2.168(4) 2_665 ?
Mo1 C11 2.168(4) . ?
Cu2 N29 1.942(4) . ?
Cu2 N12 1.942(3) . ?
Cu2 N38 2.001(4) . ?
Cu2 N21 2.012(4) . ?
Cu2 N40 2.294(4) . ?
C11 N11 1.141(5) . ?
C12 N12 1.145(5) . ?
N21 C22 1.340(7) . ?
N21 C26 1.351(6) . ?
C22 C23 1.370(8) . ?
C22 H22 0.93 . ?
C23 C24 1.397(11) . ?
C23 H23 0.93 . ?
C24 C25 1.339(11) . ?
C24 H24 0.93 . ?
C25 C26 1.381(8) . ?
C25 H25 0.93 . ?
C26 C27 1.473(7) . ?
C27 O28 1.254(5) . ?
C27 N29 1.340(6) . ?
N29 C30 1.369(6) . ?
C30 C31 1.395(7) . ?
C30 C39 1.406(7) . ?
C31 C32 1.381(10) . ?
C31 H31 0.93 . ?
C32 C33 1.343(10) . ?
C32 H32 0.93 . ?
C33 C34 1.425(9) . ?
C33 H33 0.93 . ?
C34 C35 1.379(9) . ?
C34 C39 1.425(7) . ?
C35 C36 1.325(9) . ?
C35 H35 0.93 . ?
C36 C37 1.460(8) . ?
C36 H36 0.93 . ?
C37 N38 1.310(6) . ?
C37 H37 0.93 . ?
N38 C39 1.385(6) . ?
N40 C41 1.307(6) . ?
N40 C45 1.327(6) . ?
C41 C42 1.374(8) . ?
C41 H41 0.93 . ?
C42 C43 1.338(9) . ?
C42 H42 0.93 . ?
C43 C44 1.346(8) . ?
C43 H43 0.93 . ?
C44 C45 1.377(7) . ?
C44 H44 0.93 . ?
C45 H45 0.93 . ?
N1 C2 1.13(2) . ?
C2 C3 1.27(2) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
O4 O6 1.66(2) 3_745 ?
O5 O6 1.71(2) 2_765 ?
O6 O4 1.66(2) 4_574 ?
O6 O5 1.71(2) 2_765 ?
O7 O7 1.27(4) 7_577 ?

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
C12 Mo1 C12 95.07(6) 2_665 7_576 ?
C12 Mo1 C12 95.07(6) 2_665 8_756 ?
C12 Mo1 C12 145.4(2) 7_576 8_756 ?
C12 Mo1 C12 145.4(2) 2_665 . ?
C12 Mo1 C12 95.07(6) 7_576 . ?
C12 Mo1 C12 95.07(6) 8_756 . ?
C12 Mo1 C11 76.16(14) 2_665 7_576 ?
C12 Mo1 C11 143.96(15) 7_576 7_576 ?
C12 Mo1 C11 70.64(15) 8_756 7_576 ?
C12 Mo1 C11 76.24(14) . 7_576 ?
C12 Mo1 C11 76.24(14) 2_665 8_756 ?
C12 Mo1 C11 70.64(15) 7_576 8_756 ?
C12 Mo1 C11 143.96(15) 8_756 8_756 ?
C12 Mo1 C11 76.16(14) . 8_756 ?
C11 Mo1 C11 73.3(2) 7_576 8_756 ?
C12 Mo1 C11 143.96(15) 2_665 2_665 ?
C12 Mo1 C11 76.24(14) 7_576 2_665 ?
C12 Mo1 C11 76.16(14) 8_756 2_665 ?
C12 Mo1 C11 70.63(15) . 2_665 ?
C11 Mo1 C11 130.05(14) 7_576 2_665 ?
C11 Mo1 C11 130.05(14) 8_756 2_665 ?
C12 Mo1 C11 70.63(15) 2_665 . ?
C12 Mo1 C11 76.16(14) 7_576 . ?
C12 Mo1 C11 76.24(14) 8_756 . ?
C12 Mo1 C11 143.96(15) . . ?
C11 Mo1 C11 130.05(14) 7_576 . ?
C11 Mo1 C11 130.05(14) 8_756 . ?
C11 Mo1 C11 73.3(2) 2_665 . ?
N29 Cu2 N12 165.24(15) . . ?
N29 Cu2 N38 81.45(17) . . ?
N12 Cu2 N38 98.73(15) . . ?
N29 Cu2 N21 81.02(16) . . ?
N12 Cu2 N21 96.16(15) . . ?
N38 Cu2 N21 160.67(16) . . ?
N29 Cu2 N40 102.75(14) . . ?
N12 Cu2 N40 91.96(13) . . ?
N38 Cu2 N40 95.04(14) . . ?
N21 Cu2 N40 96.72(14) . . ?
N11 C11 Mo1 178.9(4) . . ?
N12 C12 Mo1 177.4(3) . . ?
C12 N12 Cu2 172.0(3) . . ?
C22 N21 C26 119.0(4) . . ?
C22 N21 Cu2 127.7(3) . . ?
C26 N21 Cu2 113.3(3) . . ?
N21 C22 C23 122.3(6) . . ?
N21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 117.2(7) . . ?
C22 C23 H23 121.4 . . ?
C24 C23 H23 121.4 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.7(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N21 C26 C25 121.4(6) . . ?
N21 C26 C27 115.4(4) . . ?
C25 C26 C27 123.1(5) . . ?
O28 C27 N29 127.1(6) . . ?
O28 C27 C26 120.3(5) . . ?
N29 C27 C26 112.6(4) . . ?
C27 N29 C30 125.6(4) . . ?
C27 N29 Cu2 117.7(3) . . ?
C30 N29 Cu2 116.5(3) . . ?
N29 C30 C31 128.8(6) . . ?
N29 C30 C39 113.3(4) . . ?
C31 C30 C39 117.8(6) . . ?
C32 C31 C30 120.3(7) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 122.4(7) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 121.0(7) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C39 117.2(6) . . ?
C35 C34 C33 126.6(7) . . ?
C39 C34 C33 116.2(7) . . ?
C36 C35 C34 122.6(6) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 118.5(6) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
N38 C37 C36 121.0(6) . . ?
N38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 N38 C39 119.7(5) . . ?
C37 N38 Cu2 128.4(4) . . ?
C39 N38 Cu2 111.9(3) . . ?
N38 C39 C30 116.8(4) . . ?
N38 C39 C34 120.9(5) . . ?
C30 C39 C34 122.2(5) . . ?
C41 N40 C45 116.3(4) . . ?
C41 N40 Cu2 122.7(3) . . ?
C45 N40 Cu2 120.9(3) . . ?
N40 C41 C42 123.5(6) . . ?
N40 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 118.3(6) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C45 119.3(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
N40 C45 C44 122.9(5) . . ?
N40 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N1 C2 C3 180 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 O6 O5 123.7(10) 4_574 2_765 ?

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
C26 N21 C22 C23 -1.5(8) . . . . ?
Cu2 N21 C22 C23 -179.7(5) . . . . ?
N21 C22 C23 C24 1.4(10) . . . . ?
C22 C23 C24 C25 -1.7(13) . . . . ?
C23 C24 C25 C26 2.0(12) . . . . ?
C22 N21 C26 C25 1.8(7) . . . . ?
Cu2 N21 C26 C25 -179.8(4) . . . . ?
C22 N21 C26 C27 -179.8(4) . . . . ?
Cu2 N21 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 N21 -2.1(9) . . . . ?
C24 C25 C26 C27 179.7(6) . . . . ?
N21 C26 C27 O28 -177.9(4) . . . . ?
C25 C26 C27 O28 0.4(8) . . . . ?
N21 C26 C27 N29 1.5(6) . . . . ?
C25 C26 C27 N29 179.8(5) . . . . ?
O28 C27 N29 C30 5.1(8) . . . . ?
C26 C27 N29 C30 -174.3(4) . . . . ?
O28 C27 N29 Cu2 178.5(4) . . . . ?
C26 C27 N29 Cu2 -0.9(5) . . . . ?
C27 N29 C30 C31 -8.0(8) . . . . ?
Cu2 N29 C30 C31 178.5(4) . . . . ?
C27 N29 C30 C39 171.9(4) . . . . ?
Cu2 N29 C30 C39 -1.6(5) . . . . ?
N29 C30 C31 C32 178.6(5) . . . . ?
C39 C30 C31 C32 -1.2(8) . . . . ?
C30 C31 C32 C33 2.2(10) . . . . ?
C31 C32 C33 C34 -2.1(11) . . . . ?
C32 C33 C34 C35 -178.6(6) . . . . ?
C32 C33 C34 C39 1.1(9) . . . . ?
C39 C34 C35 C36 -0.6(9) . . . . ?
C33 C34 C35 C36 179.0(6) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C35 C36 C37 N38 0.4(8) . . . . ?
C36 C37 N38 C39 -0.5(7) . . . . ?
C36 C37 N38 Cu2 177.8(4) . . . . ?
C37 N38 C39 C30 -179.0(4) . . . . ?
Cu2 N38 C39 C30 2.4(5) . . . . ?
C37 N38 C39 C34 0.0(6) . . . . ?
Cu2 N38 C39 C34 -178.6(3) . . . . ?
N29 C30 C39 N38 -0.6(6) . . . . ?
C31 C30 C39 N38 179.3(4) . . . . ?
N29 C30 C39 C34 -179.6(4) . . . . ?
C31 C30 C39 C34 0.3(7) . . . . ?
C35 C34 C39 N38 0.6(7) . . . . ?
C33 C34 C39 N38 -179.1(4) . . . . ?
C35 C34 C39 C30 179.5(5) . . . . ?
C33 C34 C39 C30 -0.2(7) . . . . ?
C45 N40 C41 C42 -4.4(10) . . . . ?
Cu2 N40 C41 C42 175.3(6) . . . . ?
N40 C41 C42 C43 0.4(12) . . . . ?
C41 C42 C43 C44 3.4(11) . . . . ?
C42 C43 C44 C45 -3.1(10) . . . . ?
C41 N40 C45 C44 4.8(8) . . . . ?
Cu2 N40 C45 C44 -174.9(4) . . . . ?
C43 C44 C45 N40 -1.1(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31 O28 0.93 2.35 2.916(9) 118.9 .
C36 H36 O8 0.93 2.58 3.275(9) 132.2 5_776

_shelxl_version_number           2012-9

