# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1_tren2Cu2tn_Mo
_database_code_depnum_ccdc_archive 'CCDC 2123304'
loop_
_audit_author_name
_audit_author_address
'Olaf Stefanczyk'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1_tren2Cu2tn_Mo     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         50 Note
RESPONSE: Low-order reflections have been omitted from the refinement.
;
# Added during the CSD deposition process: Saturday 20 November 2021 11:37 AM
# end Validation Reply Form


_audit_creation_date             2021-09-03T22:00:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_common            
;
{[CuII(tren)]₂(tn)}^.^[MoIV(CN)₈]^.^7H₂O
;
_chemical_name_systematic        
'di(copper(II))-di(tris(2-aminoethyl)amine)-1,3-diaminopropane-octacyanidomolybdate(IV) heptahydrate'
_chemical_formula_moiety         '2(C15 H46 Cu2 N10), 2(C8 Mo N8), 15(H2 O)'
_chemical_formula_sum            'C46 H122 Cu4 Mo2 N36 O15'
_chemical_formula_weight         1865.88
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   16.6475(5)
_cell_length_b                   14.2743(4)
_cell_length_c                   18.1668(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.784(2)
_cell_angle_gamma                90
_cell_volume                     3980.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9121
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       scalenohedral
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1940
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

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

_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7626
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   scalepack
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.87

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0639191
_diffrn_orient_matrix_ub_12      -0.0108859
_diffrn_orient_matrix_ub_13      -0.0163191
_diffrn_orient_matrix_ub_21      -0.000588
_diffrn_orient_matrix_ub_22      0.0443411
_diffrn_orient_matrix_ub_23      0.0424048
_diffrn_orient_matrix_ub_31      -0.0126049
_diffrn_orient_matrix_ub_32      0.0531339
_diffrn_orient_matrix_ub_33      -0.0387309
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_number            16972
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.738
_diffrn_reflns_theta_max         27.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             8989
_reflns_number_gt                6768
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   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    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+3.1598P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8989
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.08
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.086

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O8B)=Sof(H8Ba)=Sof(H8Bb)=1-FVAR(1)
 Sof(O8A)=Sof(H8Aa)=Sof(H8Ab)=FVAR(1)
 Fixed Sof: O7(0.5) H7a(0.5) H7b(0.5)
3.a Free rotating group:
 O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b), O4(H4a,H4b), O5(H5a,H5b), O6(H6a,H6b),
 O7(H7a,H7b), O8B(H8Ba,H8Bb), O8A(H8Aa,H8Ab)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), N22(H22c,H22d), N23(H23a,H23b), C23(H23c,
 H23d), N24(H24a,H24b), C24(H24c,H24d), C25(H25a,H25b), C26(H26a,H26b),
 C31(H31a,H31b), C32(H32a,H32b), N32(H32c,H32d), N33(H33a,H33b), C33(H33c,H33d),
  C34(H34a,H34b), N34(H34c,H34d), C35(H35a,H35b), C36(H36a,H36b), C41(H41a,
 H41b), N41(H41c,H41d), C42(H42a,H42b), N42(H42c,H42d), C43(H43a,H43b)
;


#----------------------------------------------------------------------------#
#                   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'
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'
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'

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 0.74034(2) 0.04354(2) 0.74823(2) 0.01860(7) Uani 1 1 d . . . . .
N2 N 0.7062(2) -0.16107(19) 0.65689(17) 0.0371(7) Uani 1 1 d . . . . .
C2 C 0.7154(2) -0.0900(2) 0.68907(17) 0.0264(6) Uani 1 1 d . . . . .
O1 O 0.59705(16) 0.06096(16) 0.24114(16) 0.0377(5) Uani 1 1 d G . . . .
H1A H 0.606219 0.120794 0.239426 0.057 Uiso 1 1 d G U . . .
H1B H 0.554615 0.057204 0.257684 0.057 Uiso 1 1 d G U . . .
C1 C 0.83741(19) 0.0313(2) 0.69738(17) 0.0258(6) Uani 1 1 d . . . . .
O2 O 1.02289(17) 0.1885(2) 0.47126(16) 0.0487(7) Uani 1 1 d G . . . .
H2A H 1.010171 0.133365 0.44932 0.073 Uiso 1 1 d G U . . .
H2B H 0.994922 0.227336 0.432992 0.073 Uiso 1 1 d G U . . .
Cu2 Cu 0.66378(2) -0.14493(2) 0.43071(2) 0.02528(9) Uani 1 1 d . . . . .
N1 N 0.88600(18) 0.02523(19) 0.66575(16) 0.0339(6) Uani 1 1 d . . . . .
Cu3 Cu 0.87559(2) 0.29790(2) 0.59347(2) 0.02244(9) Uani 1 1 d . . . . .
N3 N 0.65354(18) 0.10025(18) 0.55646(15) 0.0308(6) Uani 1 1 d . . . . .
C3 C 0.68335(19) 0.0830(2) 0.62409(18) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.7429(2) -0.15608(19) 0.21840(19) 0.0573(8) Uani 1 1 d G . . . .
H3A H 0.69972 -0.121971 0.187433 0.086 Uiso 1 1 d G U . . .
H3B H 0.738975 -0.207764 0.191832 0.086 Uiso 1 1 d G U . . .
N7 N 0.90604(17) 0.18139(19) 0.85315(15) 0.0306(6) Uani 1 1 d . . . . .
C7 C 0.84771(19) 0.1350(2) 0.81580(16) 0.0232(6) Uani 1 1 d . . . . .
O4 O 0.60078(19) -0.0510(2) 0.1206(2) 0.0546(7) Uani 1 1 d G . . . .
H4A H 0.549878 -0.077849 0.102634 0.082 Uiso 1 1 d G U . . .
H4B H 0.600523 -0.015739 0.159621 0.082 Uiso 1 1 d G U . . .
N5 N 0.64716(17) 0.25036(18) 0.74271(15) 0.0299(6) Uani 1 1 d . . . . .
O5 O 0.9923(2) -0.0021(3) 0.57778(18) 0.0714(10) Uani 1 1 d G . . . .
H5A H 1.027485 0.043332 0.578717 0.107 Uiso 1 1 d G U . . .
H5B H 0.96696 0.016705 0.60907 0.107 Uiso 1 1 d G U . . .
C5 C 0.68129(19) 0.1798(2) 0.74433(16) 0.0226(6) Uani 1 1 d . . . . .
N6 N 0.71059(17) 0.06155(18) 0.91834(15) 0.0284(6) Uani 1 1 d . . . . .
O6 O 0.8963(2) -0.1568(2) 0.35065(19) 0.0673(9) Uani 1 1 d G . . . .
H6A H 0.897838 -0.209803 0.374757 0.101 Uiso 1 1 d G U . . .
H6B H 0.85188 -0.161944 0.305416 0.101 Uiso 1 1 d G U . . .
C6 C 0.72171(18) 0.0536(2) 0.86011(17) 0.0235(6) Uani 1 1 d . . . . .
C4 C 0.6048(2) 0.0117(2) 0.71941(17) 0.0246(6) Uani 1 1 d . . . . .
O7 O 0.5612(4) 0.1591(4) 0.3949(3) 0.0450(12) Uani 0.5 1 d G . P . .
H7A H 0.582238 0.144916 0.445455 0.067 Uiso 0.5 1 d G U P . .
H7B H 0.514718 0.124565 0.374306 0.067 Uiso 0.5 1 d G U P . .
N4 N 0.53206(18) -0.00282(19) 0.70270(16) 0.0339(6) Uani 1 1 d . . . . .
C8 C 0.82592(19) -0.0587(2) 0.82932(17) 0.0241(6) Uani 1 1 d . . . . .
O8B O 0.5431(4) 0.3493(5) 0.3951(6) 0.059(3) Uani 0.393(7) 1 d G . P A 2
H8BA H 0.597468 0.36385 0.4071 0.089 Uiso 0.393(7) 1 d G U P A 2
H8BB H 0.543853 0.289471 0.404441 0.089 Uiso 0.393(7) 1 d G U P A 2
N8 N 0.87026(17) -0.1148(2) 0.87160(16) 0.0322(6) Uani 1 1 d . . . . .
O8A O 0.5679(3) 0.4384(4) 0.4758(3) 0.0567(16) Uani 0.607(7) 1 d G . P A 1
H8AA H 0.574765 0.478392 0.513908 0.085 Uiso 0.607(7) 1 d G U P A 1
H8AB H 0.617776 0.438417 0.470591 0.085 Uiso 0.607(7) 1 d G U P A 1
N21 N 0.63119(17) -0.28242(17) 0.42864(15) 0.0282(6) Uani 1 1 d . . . . .
C21 C 0.6283(2) -0.3215(2) 0.3520(2) 0.0381(8) Uani 1 1 d . . . . .
H21A H 0.597376 -0.382383 0.341696 0.046 Uiso 1 1 calc R U . . .
H21B H 0.688378 -0.332603 0.355595 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5824(2) -0.2556(2) 0.2841(2) 0.0394(8) Uani 1 1 d . . . . .
H22A H 0.591611 -0.275781 0.235773 0.047 Uiso 1 1 calc R U . . .
H22B H 0.51907 -0.255776 0.271725 0.047 Uiso 1 1 calc R U . . .
N22 N 0.6182(2) -0.16004(19) 0.30769(16) 0.0371(7) Uani 1 1 d . . . . .
H22C H 0.575961 -0.116797 0.283806 0.044 Uiso 1 1 calc R U . . .
H22D H 0.662548 -0.149965 0.291087 0.044 Uiso 1 1 calc R U . . .
N23 N 0.78038(17) -0.18673(18) 0.52200(16) 0.0299(6) Uani 1 1 d . . . . .
H23A H 0.826574 -0.159229 0.515604 0.036 Uiso 1 1 calc R U . . .
H23B H 0.780748 -0.169618 0.570382 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6972(2) -0.3314(2) 0.4981(2) 0.0388(8) Uani 1 1 d . . . . .
H23C H 0.698118 -0.398799 0.485707 0.047 Uiso 1 1 calc R U . . .
H23D H 0.68131 -0.325509 0.545067 0.047 Uiso 1 1 calc R U . . .
N24 N 0.56266(17) -0.12389(19) 0.47346(17) 0.0338(6) Uani 1 1 d . . . . .
H24A H 0.582309 -0.087901 0.518296 0.041 Uiso 1 1 calc R U . . .
H24B H 0.51665 -0.094264 0.435777 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7860(2) -0.2900(2) 0.5173(2) 0.0348(7) Uani 1 1 d . . . . .
H24C H 0.827443 -0.314981 0.568843 0.042 Uiso 1 1 calc R U . . .
H24D H 0.807429 -0.307117 0.475254 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5427(2) -0.2870(3) 0.4323(2) 0.0418(9) Uani 1 1 d . . . . .
H25A H 0.5325 -0.350848 0.44815 0.05 Uiso 1 1 calc R U . . .
H25B H 0.497467 -0.273731 0.378827 0.05 Uiso 1 1 calc R U . . .
C26 C 0.5358(2) -0.2171(3) 0.4914(2) 0.0430(9) Uani 1 1 d . . . . .
H26A H 0.474973 -0.214399 0.48792 0.052 Uiso 1 1 calc R U . . .
H26B H 0.573767 -0.236257 0.546252 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7964(2) 0.4467(2) 0.6478(2) 0.0386(8) Uani 1 1 d . . . . .
H31A H 0.776308 0.48775 0.600153 0.046 Uiso 1 1 calc R U . . .
H31B H 0.796616 0.483936 0.693894 0.046 Uiso 1 1 calc R U . . .
N31 N 0.88636(17) 0.41236(17) 0.66374(15) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.7347(2) 0.3645(3) 0.6340(3) 0.0461(9) Uani 1 1 d . . . . .
H32A H 0.749634 0.327763 0.68381 0.055 Uiso 1 1 calc R U . . .
H32B H 0.673987 0.386962 0.617293 0.055 Uiso 1 1 calc R U . . .
N32 N 0.74379(18) 0.30552(18) 0.57060(19) 0.0353(6) Uani 1 1 d . . . . .
H32C H 0.714272 0.331519 0.521792 0.042 Uiso 1 1 calc R U . . .
H32D H 0.721946 0.247234 0.571288 0.042 Uiso 1 1 calc R U . . .
N33 N 0.93185(17) 0.38591(18) 0.53417(14) 0.0265(5) Uani 1 1 d . . . . .
H33A H 0.989579 0.372869 0.549649 0.032 Uiso 1 1 calc R U . . .
H33B H 0.905459 0.377595 0.480423 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9389(2) 0.4857(2) 0.64398(18) 0.0282(7) Uani 1 1 d . . . . .
H33C H 1.001698 0.474364 0.674805 0.034 Uiso 1 1 calc R U . . .
H33D H 0.92412 0.548261 0.658674 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9197(2) 0.4829(2) 0.55553(18) 0.0294(7) Uani 1 1 d . . . . .
H34A H 0.859139 0.503441 0.524656 0.035 Uiso 1 1 calc R U . . .
H34B H 0.959703 0.525397 0.543047 0.035 Uiso 1 1 calc R U . . .
N34 N 0.96527(17) 0.23610(18) 0.69866(15) 0.0280(6) Uani 1 1 d . . . . .
H34C H 0.937754 0.194589 0.718972 0.034 Uiso 1 1 calc R U . . .
H34D H 1.007583 0.205199 0.688337 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9306(3) 0.3814(2) 0.74796(19) 0.0379(8) Uani 1 1 d . . . . .
H35A H 0.887861 0.350611 0.765703 0.045 Uiso 1 1 calc R U . . .
H35B H 0.954719 0.436464 0.7826 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0035(2) 0.3134(2) 0.75577(18) 0.0354(8) Uani 1 1 d . . . . .
H36A H 1.04957 0.345358 0.743397 0.043 Uiso 1 1 calc R U . . .
H36B H 1.029739 0.288665 0.81092 0.043 Uiso 1 1 calc R U . . .
C41 C 0.7830(2) 0.0053(2) 0.4245(2) 0.0342(7) Uani 1 1 d . . . . .
H41A H 0.793075 -0.042871 0.389879 0.041 Uiso 1 1 calc R U . . .
H41B H 0.827427 -0.003646 0.479142 0.041 Uiso 1 1 calc R U . . .
N41 N 0.69557(18) -0.01014(17) 0.42618(16) 0.0306(6) Uani 1 1 d . . . . .
H41C H 0.654953 0.016387 0.38181 0.037 Uiso 1 1 calc R U . . .
H41D H 0.69316 0.020036 0.4694 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7959(2) 0.1019(2) 0.39466(19) 0.0337(7) Uani 1 1 d . . . . .
H42A H 0.853335 0.103064 0.390183 0.04 Uiso 1 1 calc R U . . .
H42B H 0.750771 0.111278 0.340424 0.04 Uiso 1 1 calc R U . . .
N42 N 0.86468(17) 0.18448(17) 0.52665(14) 0.0258(5) Uani 1 1 d . . . . .
H42C H 0.915425 0.177266 0.519374 0.031 Uiso 1 1 calc R U . . .
H42D H 0.858836 0.133838 0.554601 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7918(2) 0.1831(2) 0.44686(18) 0.0283(7) Uani 1 1 d . . . . .
H43A H 0.792271 0.242539 0.418928 0.034 Uiso 1 1 calc R U . . .
H43B H 0.735961 0.179946 0.454281 0.034 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C2 2.149(3) . ?
Mo1 C1 2.157(3) . ?
Mo1 C3 2.156(3) . ?
Mo1 C7 2.169(3) . ?
Mo1 C5 2.168(3) . ?
Mo1 C6 2.176(3) . ?
Mo1 C4 2.158(3) . ?
Mo1 C8 2.169(3) . ?
N2 C2 1.151(4) . ?
O1 H1A 0.8702 . ?
O1 H1B 0.8699 . ?
C1 N1 1.163(4) . ?
O2 H2A 0.8704 . ?
O2 H2B 0.87 . ?
Cu2 N21 2.033(2) . ?
Cu2 N22 2.074(3) . ?
Cu2 N23 2.093(3) . ?
Cu2 N24 2.131(3) . ?
Cu2 N41 2.005(3) . ?
Cu3 N31 2.038(3) . ?
Cu3 N32 2.072(3) . ?
Cu3 N33 2.097(2) . ?
Cu3 N34 2.109(2) . ?
Cu3 N42 1.989(2) . ?
N3 C3 1.159(4) . ?
O3 H3A 0.8698 . ?
O3 H3B 0.8702 . ?
N7 C7 1.154(4) . ?
O4 H4A 0.8703 . ?
O4 H4B 0.8701 . ?
N5 C5 1.151(4) . ?
O5 H5A 0.87 . ?
O5 H5B 0.8707 . ?
N6 C6 1.148(4) . ?
O6 H6A 0.8702 . ?
O6 H6B 0.8703 . ?
C4 N4 1.148(4) . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8703 . ?
C8 N8 1.157(4) . ?
O8B H8BA 0.8708 . ?
O8B H8BB 0.8698 . ?
O8A H8AA 0.87 . ?
O8A H8AB 0.871 . ?
N21 C21 1.483(4) . ?
N21 C23 1.488(4) . ?
N21 C25 1.502(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 C22 1.504(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 N22 1.484(4) . ?
N22 H22C 0.91 . ?
N22 H22D 0.91 . ?
N23 H23A 0.91 . ?
N23 H23B 0.91 . ?
N23 C24 1.482(4) . ?
C23 H23C 0.99 . ?
C23 H23D 0.99 . ?
C23 C24 1.502(5) . ?
N24 H24A 0.91 . ?
N24 H24B 0.91 . ?
N24 C26 1.480(4) . ?
C24 H24C 0.99 . ?
C24 H24D 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 C26 1.502(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31 N31 1.495(4) . ?
C31 C32 1.515(5) . ?
N31 C33 1.494(4) . ?
N31 C35 1.485(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 N32 1.481(5) . ?
N32 H32C 0.91 . ?
N32 H32D 0.91 . ?
N33 H33A 0.91 . ?
N33 H33B 0.91 . ?
N33 C34 1.472(4) . ?
C33 H33C 0.99 . ?
C33 H33D 0.99 . ?
C33 C34 1.513(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
N34 H34C 0.91 . ?
N34 H34D 0.91 . ?
N34 C36 1.479(4) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 C36 1.518(5) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C41 N41 1.483(4) . ?
C41 C42 1.527(5) . ?
N41 H41C 0.91 . ?
N41 H41D 0.91 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42 C43 1.516(4) . ?
N42 H42C 0.91 . ?
N42 H42D 0.91 . ?
N42 C43 1.487(4) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?

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
C2 Mo1 C1 75.29(12) . . ?
C2 Mo1 C3 77.70(11) . . ?
C2 Mo1 C7 140.74(11) . . ?
C2 Mo1 C5 141.47(11) . . ?
C2 Mo1 C6 117.12(11) . . ?
C2 Mo1 C4 73.17(11) . . ?
C2 Mo1 C8 72.04(11) . . ?
C1 Mo1 C7 72.61(11) . . ?
C1 Mo1 C5 117.64(11) . . ?
C1 Mo1 C6 143.78(11) . . ?
C1 Mo1 C4 139.96(11) . . ?
C1 Mo1 C8 80.36(11) . . ?
C3 Mo1 C1 70.86(11) . . ?
C3 Mo1 C7 111.55(11) . . ?
C3 Mo1 C5 73.81(10) . . ?
C3 Mo1 C6 142.72(11) . . ?
C3 Mo1 C4 78.81(11) . . ?
C3 Mo1 C8 142.53(11) . . ?
C7 Mo1 C6 79.39(11) . . ?
C5 Mo1 C7 75.09(11) . . ?
C5 Mo1 C6 75.18(11) . . ?
C5 Mo1 C8 142.76(11) . . ?
C4 Mo1 C7 144.97(11) . . ?
C4 Mo1 C5 76.26(11) . . ?
C4 Mo1 C6 74.14(11) . . ?
C4 Mo1 C8 111.92(11) . . ?
C8 Mo1 C7 80.78(11) . . ?
C8 Mo1 C6 72.77(10) . . ?
N2 C2 Mo1 176.3(3) . . ?
H1A O1 H1B 104.5 . . ?
N1 C1 Mo1 176.1(3) . . ?
H2A O2 H2B 104.5 . . ?
N21 Cu2 N22 84.04(10) . . ?
N21 Cu2 N23 84.17(10) . . ?
N21 Cu2 N24 84.25(11) . . ?
N22 Cu2 N23 131.59(12) . . ?
N22 Cu2 N24 113.37(12) . . ?
N23 Cu2 N24 111.87(11) . . ?
N41 Cu2 N21 176.64(11) . . ?
N41 Cu2 N22 92.73(11) . . ?
N41 Cu2 N23 97.33(11) . . ?
N41 Cu2 N24 97.93(11) . . ?
N31 Cu3 N32 85.01(11) . . ?
N31 Cu3 N33 83.87(10) . . ?
N31 Cu3 N34 84.73(10) . . ?
N32 Cu3 N33 120.97(11) . . ?
N32 Cu3 N34 121.78(11) . . ?
N33 Cu3 N34 114.57(10) . . ?
N42 Cu3 N31 178.77(10) . . ?
N42 Cu3 N32 94.65(11) . . ?
N42 Cu3 N33 97.32(10) . . ?
N42 Cu3 N34 94.46(10) . . ?
N3 C3 Mo1 176.9(3) . . ?
H3A O3 H3B 104.5 . . ?
N7 C7 Mo1 178.0(3) . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.5 . . ?
N5 C5 Mo1 177.2(3) . . ?
H6A O6 H6B 104.4 . . ?
N6 C6 Mo1 177.9(3) . . ?
N4 C4 Mo1 178.0(3) . . ?
H7A O7 H7B 104.5 . . ?
N8 C8 Mo1 178.4(3) . . ?
H8BA O8B H8BB 104.4 . . ?
H8AA O8A H8AB 104.5 . . ?
C21 N21 Cu2 107.0(2) . . ?
C21 N21 C23 111.4(3) . . ?
C21 N21 C25 110.4(3) . . ?
C23 N21 Cu2 109.47(19) . . ?
C23 N21 C25 110.9(3) . . ?
C25 N21 Cu2 107.50(19) . . ?
N21 C21 H21A 109.5 . . ?
N21 C21 H21B 109.5 . . ?
N21 C21 C22 110.9(3) . . ?
H21A C21 H21B 108 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 110 . . ?
C21 C22 H22B 110 . . ?
H22A C22 H22B 108.4 . . ?
N22 C22 C21 108.6(3) . . ?
N22 C22 H22A 110 . . ?
N22 C22 H22B 110 . . ?
Cu2 N22 H22C 109.6 . . ?
Cu2 N22 H22D 109.6 . . ?
C22 N22 Cu2 110.2(2) . . ?
C22 N22 H22C 109.6 . . ?
C22 N22 H22D 109.6 . . ?
H22C N22 H22D 108.1 . . ?
Cu2 N23 H23A 110.2 . . ?
Cu2 N23 H23B 110.2 . . ?
H23A N23 H23B 108.5 . . ?
C24 N23 Cu2 107.33(18) . . ?
C24 N23 H23A 110.2 . . ?
C24 N23 H23B 110.2 . . ?
N21 C23 H23C 109.6 . . ?
N21 C23 H23D 109.6 . . ?
N21 C23 C24 110.5(3) . . ?
H23C C23 H23D 108.1 . . ?
C24 C23 H23C 109.6 . . ?
C24 C23 H23D 109.6 . . ?
Cu2 N24 H24A 110.2 . . ?
Cu2 N24 H24B 110.2 . . ?
H24A N24 H24B 108.5 . . ?
C26 N24 Cu2 107.6(2) . . ?
C26 N24 H24A 110.2 . . ?
C26 N24 H24B 110.2 . . ?
N23 C24 C23 109.0(3) . . ?
N23 C24 H24C 109.9 . . ?
N23 C24 H24D 109.9 . . ?
C23 C24 H24C 109.9 . . ?
C23 C24 H24D 109.9 . . ?
H24C C24 H24D 108.3 . . ?
N21 C25 H25A 109.5 . . ?
N21 C25 H25B 109.5 . . ?
N21 C25 C26 110.5(3) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N24 C26 C25 109.0(3) . . ?
N24 C26 H26A 109.9 . . ?
N24 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
H31A C31 H31B 108.2 . . ?
N31 C31 H31A 109.7 . . ?
N31 C31 H31B 109.7 . . ?
N31 C31 C32 110.0(3) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C31 N31 Cu3 107.67(19) . . ?
C33 N31 Cu3 109.20(18) . . ?
C33 N31 C31 111.1(2) . . ?
C35 N31 Cu3 107.14(19) . . ?
C35 N31 C31 110.9(3) . . ?
C35 N31 C33 110.7(2) . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
N32 C32 C31 107.6(3) . . ?
N32 C32 H32A 110.2 . . ?
N32 C32 H32B 110.2 . . ?
Cu3 N32 H32C 110.3 . . ?
Cu3 N32 H32D 110.3 . . ?
C32 N32 Cu3 107.0(2) . . ?
C32 N32 H32C 110.3 . . ?
C32 N32 H32D 110.3 . . ?
H32C N32 H32D 108.6 . . ?
Cu3 N33 H33A 110.3 . . ?
Cu3 N33 H33B 110.3 . . ?
H33A N33 H33B 108.6 . . ?
C34 N33 Cu3 107.07(19) . . ?
C34 N33 H33A 110.3 . . ?
C34 N33 H33B 110.3 . . ?
N31 C33 H33C 109.8 . . ?
N31 C33 H33D 109.8 . . ?
N31 C33 C34 109.5(2) . . ?
H33C C33 H33D 108.2 . . ?
C34 C33 H33C 109.8 . . ?
C34 C33 H33D 109.8 . . ?
N33 C34 C33 108.1(2) . . ?
N33 C34 H34A 110.1 . . ?
N33 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
Cu3 N34 H34C 110.4 . . ?
Cu3 N34 H34D 110.4 . . ?
H34C N34 H34D 108.6 . . ?
C36 N34 Cu3 106.56(19) . . ?
C36 N34 H34C 110.4 . . ?
C36 N34 H34D 110.4 . . ?
N31 C35 H35A 109.6 . . ?
N31 C35 H35B 109.6 . . ?
N31 C35 C36 110.3(3) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N34 C36 C35 107.5(3) . . ?
N34 C36 H36A 110.2 . . ?
N34 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
H41A C41 H41B 107.6 . . ?
N41 C41 H41A 108.6 . . ?
N41 C41 H41B 108.6 . . ?
N41 C41 C42 114.6(3) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
Cu2 N41 H41C 108.6 . . ?
Cu2 N41 H41D 108.6 . . ?
C41 N41 Cu2 114.8(2) . . ?
C41 N41 H41C 108.6 . . ?
C41 N41 H41D 108.6 . . ?
H41C N41 H41D 107.5 . . ?
C41 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C41 114.9(3) . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
Cu3 N42 H42C 108.1 . . ?
Cu3 N42 H42D 108.1 . . ?
H42C N42 H42D 107.3 . . ?
C43 N42 Cu3 116.90(19) . . ?
C43 N42 H42C 108.1 . . ?
C43 N42 H42D 108.1 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
N42 C43 C42 113.7(3) . . ?
N42 C43 H43A 108.8 . . ?
N42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?

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
Cu2 N21 C21 C22 -43.7(3) . . . . ?
Cu2 N21 C23 C24 -34.0(3) . . . . ?
Cu2 N21 C25 C26 -41.8(3) . . . . ?
Cu2 N23 C24 C23 -39.5(3) . . . . ?
Cu2 N24 C26 C25 -34.4(3) . . . . ?
Cu3 N31 C33 C34 35.1(3) . . . . ?
Cu3 N31 C35 C36 40.4(3) . . . . ?
Cu3 N33 C34 C33 42.6(3) . . . . ?
Cu3 N34 C36 C35 40.3(3) . . . . ?
Cu3 N42 C43 C42 171.0(2) . . . . ?
N21 C21 C22 N22 47.8(4) . . . . ?
N21 C23 C24 N23 49.6(4) . . . . ?
N21 C25 C26 N24 51.7(4) . . . . ?
C21 N21 C23 C24 84.1(3) . . . . ?
C21 N21 C25 C26 -158.1(3) . . . . ?
C21 C22 N22 Cu2 -27.8(4) . . . . ?
C23 N21 C21 C22 -163.3(3) . . . . ?
C23 N21 C25 C26 77.9(3) . . . . ?
C25 N21 C21 C22 73.0(4) . . . . ?
C25 N21 C23 C24 -152.5(3) . . . . ?
C31 N31 C33 C34 -83.5(3) . . . . ?
C31 N31 C35 C36 157.6(3) . . . . ?
C31 C32 N32 Cu3 41.9(3) . . . . ?
N31 C31 C32 N32 -53.3(4) . . . . ?
N31 C33 C34 N33 -52.4(3) . . . . ?
N31 C35 C36 N34 -55.2(4) . . . . ?
C32 C31 N31 Cu3 36.7(3) . . . . ?
C32 C31 N31 C33 156.2(3) . . . . ?
C32 C31 N31 C35 -80.2(4) . . . . ?
C33 N31 C35 C36 -78.6(3) . . . . ?
C35 N31 C33 C34 152.9(3) . . . . ?
C41 C42 C43 N42 66.7(4) . . . . ?
N41 C41 C42 C43 64.4(4) . . . . ?
C42 C41 N41 Cu2 161.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2_tren2Cu2tn_Mo_tren2Cu2Mo
_database_code_depnum_ccdc_archive 'CCDC 2123305'
loop_
_audit_author_name
_audit_author_address
'Olaf Stefanczyk'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2_tren2Cu2tn_Mo_tren2Cu2Mo 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note
RESPONSE: Low-order reflections have been omitted from the refinement.
;
_vrf_PLAT971_2_tren2Cu2tn_Mo_tren2Cu2Mo 
;
PROBLEM: Check Calcd Resid. Dens.  1.12A   From Cu6             3.03 eA-3
RESPONSE: The residual electronic density is due to unresolved disorder.
;
# Added during the CSD deposition process: Saturday 20 November 2021 11:37 AM
# end Validation Reply Form


_audit_creation_date             2021-09-06T21:11:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_common            
;
{[CuII(tren)]₂(tn)}^.^[MoIV(CN)₈]^.^{[CuII(tren)]₂[MoIV(CN)₈]}^.^9H₂O
;
_chemical_name_systematic        
'tetrakis(copper(II))-tetrakis(tris(2-aminoethyl)amine)-1,3-diaminopropane-di(octacyanidomolybdate(IV)) nonahydrate'
_chemical_formula_moiety         
'C20 H36 Cu2 Mo N16, C15 H46 Cu2 N10, C8 Mo N8, 9(H2 O)'
_chemical_formula_sum            'C43 H100 Cu4 Mo2 N34 O9'
_chemical_formula_weight         1683.6
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                   10.2337(7)
_cell_length_b                   11.6832(9)
_cell_length_c                   57.516(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.691(6)
_cell_angle_gamma                90
_cell_volume                     6876.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    32051
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.49

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

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.069
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

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

_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.8955
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.895

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

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.1716
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_number            64860
_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       -74
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             15719
_reflns_number_gt                9375
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+42.4882P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15719
_refine_ls_number_parameters     882
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.337
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.172

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups, All N(H,H,H,H)
  groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C66B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(O8)=Sof(H8A)=Sof(H8B)=Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(H65C)=Sof(H65D)=Sof(C66B)=Sof(H66A)=Sof(H66B)=1-FVAR(2)
 Sof(H65A)=Sof(H65B)=Sof(C66A)=Sof(H66C)=Sof(H66D)=FVAR(2)
 Fixed Sof: H64C(0.5) H64D(0.5) H64E(0.5) H64F(0.5)
 Fixed X: H2A(0.168221) H2B(0.18095) O3(0.01929) H3A(-0.053171) H3B(0.010921)
 Fixed Y: H2A(-0.181079) H2B(-0.12114) O3(0.01105) H3A(0.04563) H3B(-0.0463)
 Fixed Z: H2A(0.51567) H2B(0.494419) O3(0.541261) H3A(0.54075) H3B(0.53148)
4.a Free rotating group:
 O1(H1A,H1B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B),
 O9B(H9BA,H9BB), O9A(H9AA,H9AB), O10(H10A,H10B)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), N22(H22A,H22B), C22(H22C,H22D), C23(H23A,H23B), N23(H23C,
 H23D), C24(H24A,H24B), N24(H24C,H24D), C25(H25A,H25B), C26(H26A,H26B),
 C31(H31A,H31B), N32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), N33(H33C,H33D),
  C34(H34A,H34B), N34(H34C,H34D), C35(H35A,H35B), C36(H36A,H36B), C41(H41A,
 H41B), N41(H41C,H41D), N42(H42A,H42B), C42(H42C,H42D), C43(H43A,H43B),
 C51(H51A,H51B), N52(H52A,H52B), C52(H52C,H52D), C53(H53A,H53B), N53(H53C,H53D),
  N54(H54A,H54B), C54(H54C,H54D), C55(H55A,H55B), C56(H56A,H56B), C61(H61A,
 H61B), N62(H62A,H62B), C62(H62C,H62D), C63(H63A,H63B), N63(H63C,H63D),
 C64(H64A,H64B), N64(H64C,H64D), N64(H64E,H64F), C65(H65C,H65D), C65(H65A,H65B),
  C66B(H66A,H66B), C66A(H66C,H66D)
;

#----------------------------------------------------------------------------#
#                   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'
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'
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'

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 0.38748(6) -0.06082(6) 0.67600(2) 0.01192(15) Uani 1 1 d . . . . .
N1 N 0.4141(7) 0.2006(6) 0.69833(12) 0.0288(17) Uani 1 1 d . . . . .
C1 C 0.4068(7) 0.1092(7) 0.69013(13) 0.0187(17) Uani 1 1 d . . . . .
O1 O 0.1957(6) -0.3267(6) 0.53101(9) 0.0311(15) Uani 1 1 d G . . . .
H1A H 0.151177 -0.351086 0.542816 0.047 Uiso 1 1 d G U . . .
H1B H 0.18756 -0.380589 0.520636 0.047 Uiso 1 1 d G U . . .
C2 C 0.5009(8) 0.0173(7) 0.64899(13) 0.0184(17) Uani 1 1 d . . . . .
N2 N 0.5662(6) 0.0584(6) 0.63480(11) 0.0205(15) Uani 1 1 d . . . . .
Cu2 Cu -0.57998(8) 0.37932(8) 0.63488(2) 0.0141(2) Uani 1 1 d . . . . .
O2 O 0.1541(8) -0.1129(7) 0.50862(11) 0.067(2) Uani 1 1 d . . . . .
H2A H 0.168221 -0.181079 0.51567 0.1 Uiso 1 1 d . U . . .
H2B H 0.18095 -0.12114 0.494419 0.1 Uiso 1 1 d . U . . .
C3 C 0.2159(8) 0.0432(7) 0.67020(13) 0.0205(18) Uani 1 1 d . . . . .
Cu3 Cu -0.00749(9) 0.14878(9) 0.72977(2) 0.0188(2) Uani 1 1 d . . . . .
N3 N 0.1238(6) 0.1001(6) 0.66641(12) 0.0282(17) Uani 1 1 d . . . . .
O3 O 0.01929 0.01105 0.541261 0.078(3) Uani 1 1 d . . . . .
H3A H -0.053171 0.04563 0.54075 0.117 Uiso 1 1 d . U . . .
H3B H 0.010921 -0.0463 0.53148 0.117 Uiso 1 1 d . U . . .
C4 C 0.3083(7) -0.1145(7) 0.64256(13) 0.0211(18) Uani 1 1 d . . . . .
Mo4 Mo -0.19545(6) 0.37852(5) 0.56883(2) 0.00848(14) Uani 1 1 d . . . . .
O4 O 0.3765(9) -0.0384(6) 0.58384(12) 0.055(2) Uani 1 1 d G . . . .
H4A H 0.36308 -0.083877 0.572108 0.082 Uiso 1 1 d G U . . .
H4B H 0.345916 -0.075389 0.595759 0.082 Uiso 1 1 d G U . . .
N4 N 0.2642(7) -0.1383(7) 0.62481(11) 0.0283(18) Uani 1 1 d . . . . .
N5 N 0.1464(6) -0.2424(6) 0.68832(12) 0.0254(17) Uani 1 1 d . . . . .
C5 C 0.2280(7) -0.1794(7) 0.68356(12) 0.0149(16) Uani 1 1 d . . . . .
Cu5 Cu 0.23711(8) 0.26504(8) 0.53315(2) 0.0156(2) Uani 1 1 d . . . . .
O5 O 0.4110(5) -0.2245(5) 0.55194(10) 0.0276(14) Uani 1 1 d G . . A -1
H5A H 0.35552 -0.256037 0.542307 0.041 Uiso 1 1 d G U . A -1
H5B H 0.459257 -0.281042 0.556872 0.041 Uiso 1 1 d G U . A -1
C6 C 0.4746(7) -0.2263(7) 0.67007(12) 0.0161(17) Uani 1 1 d . . . . .
N6 N 0.5200(6) -0.3161(6) 0.66664(12) 0.0234(16) Uani 1 1 d . . . . .
Cu6 Cu -0.14246(11) -0.00323(9) 0.61043(2) 0.0268(3) Uani 1 1 d . . . . .
O6 O -0.2380(5) 0.5617(5) 0.66980(9) 0.0228(13) Uani 1 1 d G . . . .
H6A H -0.312367 0.597635 0.670421 0.034 Uiso 1 1 d G U . . .
H6B H -0.216634 0.564504 0.655194 0.034 Uiso 1 1 d G U . . .
C7 C 0.3768(7) -0.0857(6) 0.71261(14) 0.0162(17) Uani 1 1 d . . . . .
O7 O -0.0306(8) 0.5763(9) 0.69942(15) 0.082(3) Uani 1 1 d G . . B 1
H7A H -0.043194 0.646853 0.703605 0.124 Uiso 1 1 d G U . B 1
H7B H -0.08819 0.557728 0.688822 0.124 Uiso 1 1 d G U . B 1
N7 N 0.3776(7) -0.0958(6) 0.73280(11) 0.0253(17) Uani 1 1 d . . . . .
O8 O 0.084(2) 0.425(2) 0.7176(4) 0.080(8) Uani 0.387(13) 1 d G U P C 2
H8A H 0.106887 0.411067 0.731882 0.12 Uiso 0.387(13) 1 d G U P C 2
H8B H 0.002711 0.44564 0.718342 0.12 Uiso 0.387(13) 1 d G U P C 2
N8 N 0.6953(6) -0.0407(6) 0.69494(11) 0.0245(16) Uani 1 1 d . . . . .
C8 C 0.5897(7) -0.0485(7) 0.68873(13) 0.0178(17) Uani 1 1 d . . . . .
O9B O -0.3829(18) 0.062(3) 0.7499(4) 0.063(9) Uani 0.387(13) 1 d G . P C 2
H9BA H -0.446674 0.038157 0.74106 0.095 Uiso 0.387(13) 1 d G U P C 2
H9BB H -0.31847 0.0733 0.740423 0.095 Uiso 0.387(13) 1 d G U P C 2
O9A O -0.0873(11) 0.4713(11) 0.7390(2) 0.042(4) Uani 0.613(13) 1 d G . P C 1
H9AA H -0.093034 0.516529 0.727053 0.064 Uiso 0.613(13) 1 d G U P C 1
H9AB H -0.006087 0.476459 0.743522 0.064 Uiso 0.613(13) 1 d G U P C 1
O10 O -0.4079(10) 0.1802(12) 0.73695(18) 0.043(4) Uani 0.613(13) 1 d G . P C 1
H10A H -0.444489 0.24126 0.731236 0.065 Uiso 0.613(13) 1 d G U P C 1
H10B H -0.443356 0.172051 0.750568 0.065 Uiso 0.613(13) 1 d G U P C 1
N11 N -0.1399(6) 0.1642(6) 0.60527(11) 0.0213(16) Uani 1 1 d . . . . .
C11 C -0.1558(7) 0.2396(7) 0.59326(13) 0.0150(16) Uani 1 1 d . . . . .
N12 N -0.2405(7) 0.1344(6) 0.53970(11) 0.0223(15) Uani 1 1 d . . . . .
C12 C -0.2277(7) 0.2206(7) 0.54990(12) 0.0134(16) Uani 1 1 d . U . . .
N13 N 0.0984(6) 0.2909(6) 0.55556(11) 0.0261(17) Uani 1 1 d . . . . .
C13 C -0.0021(7) 0.3217(7) 0.56144(13) 0.0166(17) Uani 1 1 d . . . . .
N14 N -0.1902(6) 0.4362(6) 0.51248(11) 0.0221(15) Uani 1 1 d . . . . .
C14 C -0.1959(6) 0.4159(6) 0.53202(12) 0.0109(15) Uani 1 1 d . . . . .
N15 N 0.0017(7) 0.5997(6) 0.56128(12) 0.0299(18) Uani 1 1 d . . . . .
C15 C -0.0679(7) 0.5249(7) 0.56509(12) 0.0163(17) Uani 1 1 d . . . . .
C16 C -0.3286(7) 0.5216(6) 0.56503(11) 0.0121(16) Uani 1 1 d . . . . .
N16 N -0.4036(6) 0.5962(5) 0.56386(10) 0.0172(15) Uani 1 1 d . . . . .
N17 N -0.1872(6) 0.4960(5) 0.62131(10) 0.0165(14) Uani 1 1 d . . . . .
C17 C -0.1861(7) 0.4544(6) 0.60323(12) 0.0126(15) Uani 1 1 d . U . . .
C18 C -0.3899(8) 0.3227(7) 0.57807(13) 0.0178(17) Uani 1 1 d . . . . .
N18 N -0.4930(6) 0.2926(6) 0.58316(11) 0.0222(16) Uani 1 1 d . . . . .
N21 N -0.7624(6) 0.4438(6) 0.62734(11) 0.0219(15) Uani 1 1 d . . . . .
C21 C -0.7446(9) 0.5211(8) 0.60720(17) 0.039(3) Uani 1 1 d . . . . .
H21A H -0.737205 0.474735 0.592871 0.047 Uiso 1 1 calc R U . . .
H21B H -0.822523 0.570769 0.605481 0.047 Uiso 1 1 calc R U . . .
N22 N -0.5162(6) 0.5281(5) 0.61903(11) 0.0192(15) Uani 1 1 d . . . . .
H22A H -0.47099 0.571374 0.629531 0.023 Uiso 1 1 calc R U . . .
H22B H -0.461347 0.510044 0.607236 0.023 Uiso 1 1 calc R U . . .
C22 C -0.6270(8) 0.5935(7) 0.60985(15) 0.028(2) Uani 1 1 d . . . . .
H22C H -0.604012 0.626229 0.594551 0.033 Uiso 1 1 calc R U . . .
H22D H -0.646093 0.657783 0.620506 0.033 Uiso 1 1 calc R U . . .
C23 C -0.8516(8) 0.3486(8) 0.62098(16) 0.034(2) Uani 1 1 d . . . . .
H23A H -0.900485 0.32465 0.634914 0.041 Uiso 1 1 calc R U . . .
H23B H -0.915843 0.375974 0.609227 0.041 Uiso 1 1 calc R U . . .
N23 N -0.6627(6) 0.2251(6) 0.62570(11) 0.0252(16) Uani 1 1 d . . . . .
H23C H -0.605216 0.182798 0.617343 0.03 Uiso 1 1 calc R U . . .
H23D H -0.684108 0.184864 0.638665 0.03 Uiso 1 1 calc R U . . .
C24 C -0.7812(8) 0.2491(8) 0.61158(15) 0.030(2) Uani 1 1 d . . . . .
H24A H -0.756263 0.264655 0.59531 0.036 Uiso 1 1 calc R U . . .
H24B H -0.839243 0.181272 0.61162 0.036 Uiso 1 1 calc R U . . .
N24 N -0.6281(6) 0.4299(6) 0.67005(10) 0.0214(15) Uani 1 1 d . . . . .
H24C H -0.607306 0.373193 0.680285 0.026 Uiso 1 1 calc R U . . .
H24D H -0.583538 0.494327 0.674191 0.026 Uiso 1 1 calc R U . . .
C25 C -0.8112(9) 0.5069(9) 0.64787(15) 0.040(3) Uani 1 1 d . . . . .
H25A H -0.777479 0.586332 0.647556 0.048 Uiso 1 1 calc R U . . .
H25B H -0.907813 0.510485 0.647087 0.048 Uiso 1 1 calc R U . . .
C26 C -0.7702(8) 0.4515(9) 0.66991(14) 0.036(2) Uani 1 1 d . . . . .
H26A H -0.792658 0.501585 0.683165 0.043 Uiso 1 1 calc R U . . .
H26B H -0.817522 0.378233 0.671738 0.043 Uiso 1 1 calc R U . . .
N31 N 0.0248(6) 0.0576(6) 0.75970(11) 0.0182(14) Uani 1 1 d . . . . .
C31 C -0.0909(9) 0.0724(8) 0.77421(14) 0.035(2) Uani 1 1 d . . . . .
H31A H -0.067942 0.052668 0.790487 0.042 Uiso 1 1 calc R U . . .
H31B H -0.159871 0.018736 0.76887 0.042 Uiso 1 1 calc R U . . .
N32 N -0.1513(6) 0.2299(7) 0.74886(11) 0.0312(19) Uani 1 1 d . . . . .
H32A H -0.140088 0.307096 0.748182 0.037 Uiso 1 1 calc R U . . .
H32B H -0.231512 0.212939 0.742774 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1431(8) 0.1908(8) 0.77344(13) 0.026(2) Uani 1 1 d . . . . .
H32C H -0.084984 0.242433 0.78248 0.032 Uiso 1 1 calc R U . . .
H32D H -0.2309 0.192883 0.780464 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1443(8) 0.1059(8) 0.77119(14) 0.030(2) Uani 1 1 d . . . . .
H33A H 0.119197 0.17243 0.78081 0.036 Uiso 1 1 calc R U . . .
H33B H 0.182857 0.047392 0.781666 0.036 Uiso 1 1 calc R U . . .
N33 N 0.1835(6) 0.2089(7) 0.73530(11) 0.0282(18) Uani 1 1 d . . . . .
H33C H 0.230756 0.200617 0.722109 0.034 Uiso 1 1 calc R U . . .
H33D H 0.181895 0.284424 0.739121 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2437(8) 0.1423(7) 0.75431(14) 0.024(2) Uani 1 1 d . . . . .
H34A H 0.310771 0.189577 0.762329 0.029 Uiso 1 1 calc R U . . .
H34B H 0.287536 0.074064 0.747835 0.029 Uiso 1 1 calc R U . . .
N34 N -0.0309(6) -0.0105(6) 0.71424(11) 0.0230(16) Uani 1 1 d . . . . .
H34C H -0.104362 -0.011026 0.705172 0.028 Uiso 1 1 calc R U . . .
H34D H 0.038826 -0.026229 0.705091 0.028 Uiso 1 1 calc R U . . .
C35 C 0.0455(10) -0.0619(8) 0.75298(14) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.027189 -0.112086 0.766416 0.043 Uiso 1 1 calc R U . . .
H35B H 0.138159 -0.072711 0.748736 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0412(8) -0.0966(8) 0.73265(13) 0.029(2) Uani 1 1 d . . . . .
H36A H -0.013704 -0.172229 0.726697 0.035 Uiso 1 1 calc R U . . .
H36B H -0.132998 -0.102575 0.737744 0.035 Uiso 1 1 calc R U . . .
C41 C -0.3521(7) 0.3043(7) 0.66454(12) 0.0146(16) Uani 1 1 d . . . . .
H41A H -0.401791 0.240786 0.671634 0.017 Uiso 1 1 calc R U . . .
H41B H -0.374084 0.375 0.673127 0.017 Uiso 1 1 calc R U . . .
N41 N -0.3973(6) 0.3177(5) 0.64018(10) 0.0146(14) Uani 1 1 d . . . . .
H41C H -0.392195 0.248158 0.633129 0.018 Uiso 1 1 calc R U . . .
H41D H -0.340467 0.365085 0.632861 0.018 Uiso 1 1 calc R U . . .
N42 N -0.0411(6) 0.2363(6) 0.70014(10) 0.0186(15) Uani 1 1 d . . . . .
H42A H -0.005531 0.307364 0.701671 0.022 Uiso 1 1 calc R U . . .
H42B H 0.001031 0.200332 0.688369 0.022 Uiso 1 1 calc R U . . .
C42 C -0.2072(7) 0.2805(7) 0.66806(12) 0.0176(17) Uani 1 1 d . . . . .
H42C H -0.155769 0.349211 0.663976 0.021 Uiso 1 1 calc R U . . .
H42D H -0.17987 0.216755 0.657876 0.021 Uiso 1 1 calc R U . . .
C43 C -0.1826(7) 0.2491(8) 0.69340(13) 0.0213(18) Uani 1 1 d . . . . .
H43A H -0.221924 0.308802 0.703325 0.026 Uiso 1 1 calc R U . . .
H43B H -0.227999 0.176129 0.696698 0.026 Uiso 1 1 calc R U . . .
N51 N 0.3750(6) 0.2397(5) 0.50845(9) 0.0108(13) Uani 1 1 d . . . . .
C51 C 0.4183(9) 0.1179(7) 0.50990(13) 0.0259(19) Uani 1 1 d . . . . .
H51A H 0.357887 0.069117 0.500679 0.031 Uiso 1 1 calc R U . . .
H51B H 0.506757 0.110349 0.503277 0.031 Uiso 1 1 calc R U . . .
N52 N 0.2966(7) 0.1081(7) 0.54523(13) 0.040(2) Uani 1 1 d . . . . .
H52A H 0.306499 0.110278 0.560969 0.049 Uiso 1 1 calc R U . . .
H52B H 0.235412 0.054185 0.541627 0.049 Uiso 1 1 calc R U . . .
C52 C 0.4205(8) 0.0788(7) 0.53450(13) 0.0217(18) Uani 1 1 d . . . . .
H52C H 0.434197 -0.005078 0.535132 0.026 Uiso 1 1 calc R U . . .
H52D H 0.493402 0.116197 0.543045 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3193(8) 0.2686(7) 0.48522(12) 0.0216(19) Uani 1 1 d . . . . .
H53A H 0.364631 0.224193 0.473083 0.026 Uiso 1 1 calc R U . . .
H53B H 0.332484 0.351032 0.482012 0.026 Uiso 1 1 calc R U . . .
N53 N 0.1130(6) 0.2987(7) 0.50447(12) 0.033(2) Uani 1 1 d . . . . .
H53C H 0.0315 0.270616 0.507019 0.04 Uiso 1 1 calc R U . . .
H53D H 0.107008 0.375363 0.501863 0.04 Uiso 1 1 calc R U . . .
N54 N 0.3468(6) 0.4112(6) 0.54185(11) 0.0256(17) Uani 1 1 d . . . . .
H54A H 0.293286 0.472708 0.543651 0.031 Uiso 1 1 calc R U . . .
H54B H 0.391944 0.399754 0.555375 0.031 Uiso 1 1 calc R U . . .
C54 C 0.1731(9) 0.2408(9) 0.48454(15) 0.035(2) Uani 1 1 d . . . . .
H54C H 0.13317 0.268379 0.469803 0.042 Uiso 1 1 calc R U . . .
H54D H 0.159481 0.157097 0.485599 0.042 Uiso 1 1 calc R U . . .
C55 C 0.4862(7) 0.3169(7) 0.51434(13) 0.0170(17) Uani 1 1 d . . . . .
H55A H 0.54133 0.327309 0.500475 0.02 Uiso 1 1 calc R U . . .
H55B H 0.540659 0.281414 0.526723 0.02 Uiso 1 1 calc R U . . .
C56 C 0.4383(7) 0.4312(7) 0.52245(13) 0.0180(17) Uani 1 1 d . . . . .
H56A H 0.512817 0.47886 0.527817 0.022 Uiso 1 1 calc R U . . .
H56B H 0.393063 0.471739 0.509556 0.022 Uiso 1 1 calc R U . . .
N61 N -0.1551(7) -0.1766(7) 0.61385(11) 0.0297(18) Uani 1 1 d . . . . .
C61 C -0.1749(10) -0.2033(8) 0.63846(15) 0.036(2) Uani 1 1 d . . . . .
H61A H -0.147793 -0.28311 0.641667 0.043 Uiso 1 1 calc R U . . .
H61B H -0.268686 -0.195782 0.642236 0.043 Uiso 1 1 calc R U . . .
N62 N -0.1264(6) -0.0049(5) 0.64606(10) 0.0166(14) Uani 1 1 d . . . . .
H62A H -0.061236 0.042942 0.650857 0.02 Uiso 1 1 calc R U . . .
H62B H -0.202482 0.018633 0.652531 0.02 Uiso 1 1 calc R U . . .
C62 C -0.0967(8) -0.1235(7) 0.65308(13) 0.0225(18) Uani 1 1 d . . . . .
H62C H -0.118069 -0.134543 0.669665 0.027 Uiso 1 1 calc R U . . .
H62D H -0.002376 -0.13907 0.651101 0.027 Uiso 1 1 calc R U . . .
C63 C -0.0261(10) -0.2275(8) 0.60613(15) 0.036(2) Uani 1 1 d . . . . .
H63A H 0.03564 -0.228729 0.619507 0.043 Uiso 1 1 calc R U . . .
H63B H -0.040675 -0.307527 0.601078 0.043 Uiso 1 1 calc R U . . .
N63 N 0.0375(7) -0.0390(6) 0.59308(12) 0.0289(18) Uani 1 1 d . . . . .
H63C H 0.045009 0.00572 0.580207 0.035 Uiso 1 1 calc R U . . .
H63D H 0.106792 -0.024817 0.602722 0.035 Uiso 1 1 calc R U . . .
C64 C 0.0340(9) -0.1612(7) 0.58650(14) 0.028(2) Uani 1 1 d . . . . .
H64A H 0.123649 -0.189185 0.583628 0.034 Uiso 1 1 calc R U . . .
H64B H -0.018569 -0.171403 0.572089 0.034 Uiso 1 1 calc R U . . .
N64 N -0.3016(7) -0.0195(6) 0.58833(14) 0.037(2) Uani 1 1 d . . . . .
H64C H -0.361028 0.037208 0.590675 0.044 Uiso 0.5 1 calc R U P D 1
H64D H -0.277171 -0.019114 0.573172 0.044 Uiso 0.5 1 calc R U P D 1
H64E H -0.37672 -0.005788 0.596174 0.044 Uiso 0.5 1 calc R U P E 2
H64F H -0.296002 0.031945 0.576498 0.044 Uiso 0.5 1 calc R U P E 2
C65 C -0.2635(11) -0.2148(8) 0.59888(18) 0.050(3) Uani 1 1 d . . . . .
H65C H -0.341101 -0.225919 0.608746 0.06 Uiso 0.48(2) 1 calc R U P F 2
H65D H -0.240252 -0.290533 0.592404 0.06 Uiso 0.48(2) 1 calc R U P F 2
H65A H -0.22804 -0.234958 0.583473 0.06 Uiso 0.52(2) 1 calc R U P F 1
H65B H -0.300652 -0.285463 0.605631 0.06 Uiso 0.52(2) 1 calc R U P F 1
C66B C -0.3021(17) -0.1379(14) 0.5790(3) 0.019(5) Uani 0.48(2) 1 d . U P F 2
H66A H -0.239107 -0.145087 0.56613 0.023 Uiso 0.48(2) 1 calc R U P F 2
H66B H -0.390243 -0.158347 0.573002 0.023 Uiso 0.48(2) 1 calc R U P F 2
C66A C -0.3578(16) -0.1415(15) 0.5958(4) 0.033(6) Uani 0.52(2) 1 d . . P F 1
H66C H -0.407223 -0.133465 0.610415 0.04 Uiso 0.52(2) 1 calc R U P F 1
H66D H -0.418557 -0.169928 0.583609 0.04 Uiso 0.52(2) 1 calc R U P F 1



#----------------------------------------------------------------------------#
#                   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 C1 2.155(9) . ?
Mo1 C2 2.153(8) . ?
Mo1 C3 2.159(8) . ?
Mo1 C4 2.171(8) . ?
Mo1 C5 2.188(8) . ?
Mo1 C6 2.157(8) . ?
Mo1 C7 2.130(8) . ?
Mo1 C8 2.192(8) . ?
N1 C1 1.169(10) . ?
O1 H1A 0.8704 . ?
O1 H1B 0.8708 . ?
C2 N2 1.165(9) . ?
Cu2 N21 2.055(6) . ?
Cu2 N22 2.072(6) . ?
Cu2 N23 2.057(7) . ?
Cu2 N24 2.170(6) . ?
Cu2 N41 2.023(6) . ?
O2 H2A 0.904(8) . ?
O2 H2B 0.870(7) . ?
C3 N3 1.171(10) . ?
Cu3 N31 2.048(6) . ?
Cu3 N32 2.076(7) . ?
Cu3 N33 2.097(6) . ?
Cu3 N34 2.077(7) . ?
Cu3 N42 2.014(6) . ?
O3 H3A 0.84466(5) . ?
O3 H3B 0.87840(4) . ?
C4 N4 1.146(9) . ?
Mo4 C11 2.182(8) . ?
Mo4 C12 2.165(8) . ?
Mo4 C13 2.134(8) . ?
Mo4 C14 2.162(7) . ?
Mo4 C15 2.164(8) . ?
Mo4 C16 2.166(7) . ?
Mo4 C17 2.169(7) . ?
Mo4 C18 2.167(8) . ?
O4 H4A 0.8687 . ?
O4 H4B 0.8721 . ?
N5 C5 1.149(9) . ?
Cu5 N13 1.953(7) . ?
Cu5 N51 2.036(6) . ?
Cu5 N52 2.051(7) . ?
Cu5 N53 2.106(6) . ?
Cu5 N54 2.101(7) . ?
O5 H5A 0.8707 . ?
O5 H5B 0.8698 . ?
C6 N6 1.166(10) . ?
Cu6 N11 1.978(7) . ?
Cu6 N61 2.039(8) . ?
Cu6 N62 2.054(6) . ?
Cu6 N63 2.146(7) . ?
Cu6 N64 2.063(6) . ?
O6 H6A 0.8703 . ?
O6 H6B 0.8713 . ?
C7 N7 1.167(9) . ?
O7 H7A 0.8682 . ?
O7 H7B 0.87 . ?
O8 H8A 0.8674 . ?
O8 H8B 0.8703 . ?
N8 C8 1.137(9) . ?
O9B H9BA 0.8707 . ?
O9B H9BB 0.8707 . ?
O9A H9AA 0.8673 . ?
O9A H9AB 0.8703 . ?
O10 H10A 0.8679 . ?
O10 H10B 0.8722 . ?
N11 C11 1.130(9) . ?
N12 C12 1.172(9) . ?
N13 C13 1.145(9) . ?
N14 C14 1.151(9) . ?
N15 C15 1.151(10) . ?
C16 N16 1.163(9) . ?
N17 C17 1.148(9) . ?
C18 N18 1.153(9) . ?
N21 C21 1.482(11) . ?
N21 C23 1.483(10) . ?
N21 C25 1.484(10) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 C22 1.478(12) . ?
N22 H22A 0.91 . ?
N22 H22B 0.91 . ?
N22 C22 1.462(9) . ?
C22 H22C 0.99 . ?
C22 H22D 0.99 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C23 C24 1.474(12) . ?
N23 H23C 0.91 . ?
N23 H23D 0.91 . ?
N23 C24 1.479(10) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
N24 H24C 0.91 . ?
N24 H24D 0.91 . ?
N24 C26 1.476(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 C26 1.480(12) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
N31 C31 1.467(10) . ?
N31 C33 1.494(9) . ?
N31 C35 1.465(11) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31 C32 1.483(12) . ?
N32 H32A 0.91 . ?
N32 H32B 0.91 . ?
N32 C32 1.487(10) . ?
C32 H32C 0.99 . ?
C32 H32D 0.99 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C33 C34 1.477(11) . ?
N33 H33C 0.91 . ?
N33 H33D 0.91 . ?
N33 C34 1.471(10) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
N34 H34C 0.91 . ?
N34 H34D 0.91 . ?
N34 C36 1.465(10) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 C36 1.515(11) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C41 N41 1.479(8) . ?
C41 C42 1.520(10) . ?
N41 H41C 0.91 . ?
N41 H41D 0.91 . ?
N42 H42A 0.91 . ?
N42 H42B 0.91 . ?
N42 C43 1.502(9) . ?
C42 H42C 0.99 . ?
C42 H42D 0.99 . ?
C42 C43 1.521(10) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
N51 C51 1.493(10) . ?
N51 C53 1.485(8) . ?
N51 C55 1.488(9) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C52 1.487(10) . ?
N52 H52A 0.91 . ?
N52 H52B 0.91 . ?
N52 C52 1.458(10) . ?
C52 H52C 0.99 . ?
C52 H52D 0.99 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 C54 1.531(11) . ?
N53 H53C 0.91 . ?
N53 H53D 0.91 . ?
N53 C54 1.472(11) . ?
N54 H54A 0.91 . ?
N54 H54B 0.91 . ?
N54 C56 1.484(10) . ?
C54 H54C 0.99 . ?
C54 H54D 0.99 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 C56 1.499(10) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
N61 C61 1.466(10) . ?
N61 C63 1.519(12) . ?
N61 C65 1.466(11) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C61 C62 1.483(12) . ?
N62 H62A 0.91 . ?
N62 H62B 0.91 . ?
N62 C62 1.474(10) . ?
C62 H62C 0.99 . ?
C62 H62D 0.99 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C64 1.507(12) . ?
N63 H63C 0.91 . ?
N63 H63D 0.91 . ?
N63 C64 1.477(10) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
N64 H64C 0.91 . ?
N64 H64D 0.91 . ?
N64 H64E 0.91 . ?
N64 H64F 0.91 . ?
N64 C66B 1.485(17) . ?
N64 C66A 1.598(19) . ?
C65 H65C 0.99 . ?
C65 H65D 0.99 . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C65 C66B 1.504(18) . ?
C65 C66A 1.300(19) . ?
C66B H66A 0.99 . ?
C66B H66B 0.99 . ?
C66A H66C 0.99 . ?
C66A H66D 0.99 . ?

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
C1 Mo1 C3 67.0(3) . . ?
C1 Mo1 C4 129.2(3) . . ?
C1 Mo1 C5 125.0(3) . . ?
C1 Mo1 C6 148.2(3) . . ?
C1 Mo1 C8 74.4(3) . . ?
C2 Mo1 C1 80.4(3) . . ?
C2 Mo1 C3 95.4(3) . . ?
C2 Mo1 C4 71.4(3) . . ?
C2 Mo1 C5 145.2(3) . . ?
C2 Mo1 C6 92.2(3) . . ?
C2 Mo1 C8 72.4(3) . . ?
C3 Mo1 C4 74.4(3) . . ?
C3 Mo1 C5 77.3(3) . . ?
C3 Mo1 C8 141.1(3) . . ?
C4 Mo1 C5 73.9(3) . . ?
C4 Mo1 C8 131.0(3) . . ?
C5 Mo1 C8 132.7(3) . . ?
C6 Mo1 C3 144.8(3) . . ?
C6 Mo1 C4 75.6(3) . . ?
C6 Mo1 C5 77.0(3) . . ?
C6 Mo1 C8 73.8(3) . . ?
C7 Mo1 C1 76.0(3) . . ?
C7 Mo1 C2 143.7(3) . . ?
C7 Mo1 C3 100.3(3) . . ?
C7 Mo1 C4 144.5(3) . . ?
C7 Mo1 C5 70.7(3) . . ?
C7 Mo1 C6 93.5(3) . . ?
C7 Mo1 C8 74.8(3) . . ?
N1 C1 Mo1 177.8(7) . . ?
H1A O1 H1B 104.5 . . ?
N2 C2 Mo1 177.6(7) . . ?
N21 Cu2 N22 83.7(3) . . ?
N21 Cu2 N23 84.1(3) . . ?
N21 Cu2 N24 83.2(2) . . ?
N22 Cu2 N24 105.0(3) . . ?
N23 Cu2 N22 138.8(3) . . ?
N23 Cu2 N24 112.4(3) . . ?
N41 Cu2 N21 176.4(3) . . ?
N41 Cu2 N22 94.0(3) . . ?
N41 Cu2 N23 96.0(3) . . ?
N41 Cu2 N24 100.1(2) . . ?
H2A O2 H2B 105.8(8) . . ?
N3 C3 Mo1 178.1(7) . . ?
N31 Cu3 N32 84.3(3) . . ?
N31 Cu3 N33 84.6(3) . . ?
N31 Cu3 N34 85.0(2) . . ?
N32 Cu3 N33 115.6(3) . . ?
N32 Cu3 N34 123.9(3) . . ?
N34 Cu3 N33 117.9(3) . . ?
N42 Cu3 N31 179.1(3) . . ?
N42 Cu3 N32 95.8(3) . . ?
N42 Cu3 N33 96.2(3) . . ?
N42 Cu3 N34 94.2(3) . . ?
H3A O3 H3B 105.293(5) . . ?
N4 C4 Mo1 177.1(7) . . ?
C12 Mo4 C11 73.5(3) . . ?
C12 Mo4 C16 121.0(3) . . ?
C12 Mo4 C17 144.2(3) . . ?
C12 Mo4 C18 74.4(3) . . ?
C13 Mo4 C11 74.4(3) . . ?
C13 Mo4 C12 76.8(3) . . ?
C13 Mo4 C14 81.9(3) . . ?
C13 Mo4 C15 70.4(3) . . ?
C13 Mo4 C16 143.5(3) . . ?
C13 Mo4 C17 106.1(3) . . ?
C13 Mo4 C18 144.2(3) . . ?
C14 Mo4 C11 141.2(3) . . ?
C14 Mo4 C12 71.4(3) . . ?
C14 Mo4 C15 74.8(3) . . ?
C14 Mo4 C16 75.6(3) . . ?
C14 Mo4 C17 144.1(3) . . ?
C14 Mo4 C18 108.1(3) . . ?
C15 Mo4 C11 123.0(3) . . ?
C15 Mo4 C12 135.4(3) . . ?
C15 Mo4 C16 76.1(3) . . ?
C15 Mo4 C17 75.4(3) . . ?
C15 Mo4 C18 145.0(3) . . ?
C16 Mo4 C11 138.7(3) . . ?
C16 Mo4 C17 78.3(3) . . ?
C16 Mo4 C18 71.3(3) . . ?
C17 Mo4 C11 73.2(3) . . ?
C18 Mo4 C11 77.4(3) . . ?
C18 Mo4 C17 86.0(3) . . ?
H4A O4 H4B 104.6 . . ?
N5 C5 Mo1 177.5(6) . . ?
N13 Cu5 N51 177.1(2) . . ?
N13 Cu5 N52 97.5(3) . . ?
N13 Cu5 N53 93.0(3) . . ?
N13 Cu5 N54 96.2(3) . . ?
N51 Cu5 N52 84.3(3) . . ?
N51 Cu5 N53 84.1(2) . . ?
N51 Cu5 N54 84.9(2) . . ?
N52 Cu5 N53 127.3(3) . . ?
N52 Cu5 N54 119.4(3) . . ?
N54 Cu5 N53 110.5(3) . . ?
H5A O5 H5B 104.4 . . ?
N6 C6 Mo1 178.9(7) . . ?
N11 Cu6 N61 175.8(3) . . ?
N11 Cu6 N62 99.1(3) . . ?
N11 Cu6 N63 96.3(3) . . ?
N11 Cu6 N64 90.6(3) . . ?
N61 Cu6 N62 84.2(3) . . ?
N61 Cu6 N63 84.7(3) . . ?
N61 Cu6 N64 85.3(3) . . ?
N62 Cu6 N63 113.8(3) . . ?
N62 Cu6 N64 131.9(3) . . ?
N64 Cu6 N63 111.8(3) . . ?
H6A O6 H6B 104.5 . . ?
N7 C7 Mo1 176.1(7) . . ?
H7A O7 H7B 109.3 . . ?
H8A O8 H8B 104.4 . . ?
N8 C8 Mo1 178.6(7) . . ?
H9BA O9B H9BB 104.4 . . ?
H9AA O9A H9AB 104.5 . . ?
H10A O10 H10B 104.4 . . ?
C11 N11 Cu6 149.4(6) . . ?
N11 C11 Mo4 176.4(6) . . ?
N12 C12 Mo4 177.6(6) . . ?
C13 N13 Cu5 155.1(6) . . ?
N13 C13 Mo4 174.3(7) . . ?
N14 C14 Mo4 177.0(6) . . ?
N15 C15 Mo4 174.4(7) . . ?
N16 C16 Mo4 176.7(7) . . ?
N17 C17 Mo4 176.8(6) . . ?
N18 C18 Mo4 179.4(7) . . ?
C21 N21 Cu2 105.6(5) . . ?
C21 N21 C23 110.2(7) . . ?
C21 N21 C25 111.4(8) . . ?
C23 N21 Cu2 109.4(5) . . ?
C23 N21 C25 110.9(7) . . ?
C25 N21 Cu2 109.1(5) . . ?
N21 C21 H21A 109.2 . . ?
N21 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 N21 112.1(7) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
Cu2 N22 H22A 109.5 . . ?
Cu2 N22 H22B 109.5 . . ?
H22A N22 H22B 108.1 . . ?
C22 N22 Cu2 110.5(5) . . ?
C22 N22 H22A 109.5 . . ?
C22 N22 H22B 109.5 . . ?
C21 C22 H22C 109.3 . . ?
C21 C22 H22D 109.3 . . ?
N22 C22 C21 111.4(7) . . ?
N22 C22 H22C 109.3 . . ?
N22 C22 H22D 109.3 . . ?
H22C C22 H22D 108 . . ?
N21 C23 H23A 109.1 . . ?
N21 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 N21 112.3(7) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
Cu2 N23 H23C 110.1 . . ?
Cu2 N23 H23D 110.1 . . ?
H23C N23 H23D 108.4 . . ?
C24 N23 Cu2 107.9(5) . . ?
C24 N23 H23C 110.1 . . ?
C24 N23 H23D 110.1 . . ?
C23 C24 N23 110.5(7) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
N23 C24 H24A 109.6 . . ?
N23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
Cu2 N24 H24C 110.5 . . ?
Cu2 N24 H24D 110.5 . . ?
H24C N24 H24D 108.7 . . ?
C26 N24 Cu2 106.0(4) . . ?
C26 N24 H24C 110.5 . . ?
C26 N24 H24D 110.5 . . ?
N21 C25 H25A 109.3 . . ?
N21 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 N21 111.7(8) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N24 C26 C25 110.4(7) . . ?
N24 C26 H26A 109.6 . . ?
N24 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C31 N31 Cu3 107.1(5) . . ?
C31 N31 C33 111.5(6) . . ?
C33 N31 Cu3 107.4(5) . . ?
C35 N31 Cu3 107.2(5) . . ?
C35 N31 C31 112.5(7) . . ?
C35 N31 C33 110.9(7) . . ?
N31 C31 H31A 109.1 . . ?
N31 C31 H31B 109.1 . . ?
N31 C31 C32 112.7(7) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
Cu3 N32 H32A 109.8 . . ?
Cu3 N32 H32B 109.8 . . ?
H32A N32 H32B 108.3 . . ?
C32 N32 Cu3 109.3(5) . . ?
C32 N32 H32A 109.8 . . ?
C32 N32 H32B 109.8 . . ?
C31 C32 N32 109.3(7) . . ?
C31 C32 H32C 109.8 . . ?
C31 C32 H32D 109.8 . . ?
N32 C32 H32C 109.8 . . ?
N32 C32 H32D 109.8 . . ?
H32C C32 H32D 108.3 . . ?
N31 C33 H33A 109.1 . . ?
N31 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 N31 112.7(6) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
Cu3 N33 H33C 110 . . ?
Cu3 N33 H33D 110 . . ?
H33C N33 H33D 108.4 . . ?
C34 N33 Cu3 108.5(5) . . ?
C34 N33 H33C 110 . . ?
C34 N33 H33D 110 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
N33 C34 C33 110.8(6) . . ?
N33 C34 H34A 109.5 . . ?
N33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
Cu3 N34 H34C 110.1 . . ?
Cu3 N34 H34D 110.1 . . ?
H34C N34 H34D 108.4 . . ?
C36 N34 Cu3 108.2(5) . . ?
C36 N34 H34C 110.1 . . ?
C36 N34 H34D 110.1 . . ?
N31 C35 H35A 109.2 . . ?
N31 C35 H35B 109.2 . . ?
N31 C35 C36 111.9(7) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
N34 C36 C35 109.1(7) . . ?
N34 C36 H36A 109.9 . . ?
N34 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
N41 C41 H41A 108.3 . . ?
N41 C41 H41B 108.3 . . ?
N41 C41 C42 116.1(6) . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
Cu2 N41 H41C 108 . . ?
Cu2 N41 H41D 108 . . ?
C41 N41 Cu2 117.3(5) . . ?
C41 N41 H41C 108 . . ?
C41 N41 H41D 108 . . ?
H41C N41 H41D 107.2 . . ?
Cu3 N42 H42A 108.5 . . ?
Cu3 N42 H42B 108.5 . . ?
H42A N42 H42B 107.5 . . ?
C43 N42 Cu3 115.0(5) . . ?
C43 N42 H42A 108.5 . . ?
C43 N42 H42B 108.5 . . ?
C41 C42 H42C 109.9 . . ?
C41 C42 H42D 109.9 . . ?
C41 C42 C43 108.8(6) . . ?
H42C C42 H42D 108.3 . . ?
C43 C42 H42C 109.9 . . ?
C43 C42 H42D 109.9 . . ?
N42 C43 C42 114.8(6) . . ?
N42 C43 H43A 108.6 . . ?
N42 C43 H43B 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C51 N51 Cu5 107.9(5) . . ?
C53 N51 Cu5 109.4(5) . . ?
C53 N51 C51 112.2(6) . . ?
C53 N51 C55 110.6(6) . . ?
C55 N51 Cu5 106.7(4) . . ?
C55 N51 C51 109.8(6) . . ?
N51 C51 H51A 109.6 . . ?
N51 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 N51 110.3(6) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
Cu5 N52 H52A 109.9 . . ?
Cu5 N52 H52B 109.9 . . ?
H52A N52 H52B 108.3 . . ?
C52 N52 Cu5 108.8(5) . . ?
C52 N52 H52A 109.9 . . ?
C52 N52 H52B 109.9 . . ?
C51 C52 H52C 109.9 . . ?
C51 C52 H52D 109.9 . . ?
N52 C52 C51 109.1(6) . . ?
N52 C52 H52C 109.9 . . ?
N52 C52 H52D 109.9 . . ?
H52C C52 H52D 108.3 . . ?
N51 C53 H53A 109.7 . . ?
N51 C53 H53B 109.7 . . ?
N51 C53 C54 109.8(6) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
Cu5 N53 H53C 110.6 . . ?
Cu5 N53 H53D 110.6 . . ?
H53C N53 H53D 108.7 . . ?
C54 N53 Cu5 105.7(5) . . ?
C54 N53 H53C 110.6 . . ?
C54 N53 H53D 110.6 . . ?
Cu5 N54 H54A 110.4 . . ?
Cu5 N54 H54B 110.4 . . ?
H54A N54 H54B 108.6 . . ?
C56 N54 Cu5 106.8(5) . . ?
C56 N54 H54A 110.4 . . ?
C56 N54 H54B 110.4 . . ?
C53 C54 H54C 110.2 . . ?
C53 C54 H54D 110.2 . . ?
N53 C54 C53 107.4(7) . . ?
N53 C54 H54C 110.2 . . ?
N53 C54 H54D 110.2 . . ?
H54C C54 H54D 108.5 . . ?
N51 C55 H55A 109.4 . . ?
N51 C55 H55B 109.4 . . ?
N51 C55 C56 111.0(6) . . ?
H55A C55 H55B 108 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
N54 C56 C55 107.8(6) . . ?
N54 C56 H56A 110.2 . . ?
N54 C56 H56B 110.2 . . ?
C55 C56 H56A 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C61 N61 Cu6 108.3(5) . . ?
C61 N61 C63 109.2(7) . . ?
C63 N61 Cu6 107.7(5) . . ?
C65 N61 Cu6 107.1(5) . . ?
C65 N61 C61 112.9(8) . . ?
C65 N61 C63 111.3(8) . . ?
N61 C61 H61A 109.8 . . ?
N61 C61 H61B 109.8 . . ?
N61 C61 C62 109.5(7) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
Cu6 N62 H62A 110.3 . . ?
Cu6 N62 H62B 110.3 . . ?
H62A N62 H62B 108.5 . . ?
C62 N62 Cu6 107.2(4) . . ?
C62 N62 H62A 110.3 . . ?
C62 N62 H62B 110.3 . . ?
C61 C62 H62C 109.9 . . ?
C61 C62 H62D 109.9 . . ?
N62 C62 C61 109.1(6) . . ?
N62 C62 H62C 109.9 . . ?
N62 C62 H62D 109.9 . . ?
H62C C62 H62D 108.3 . . ?
N61 C63 H63A 109.1 . . ?
N61 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 N61 112.4(7) . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
Cu6 N63 H63C 110.4 . . ?
Cu6 N63 H63D 110.4 . . ?
H63C N63 H63D 108.6 . . ?
C64 N63 Cu6 106.8(5) . . ?
C64 N63 H63C 110.4 . . ?
C64 N63 H63D 110.4 . . ?
C63 C64 H64A 110 . . ?
C63 C64 H64B 110 . . ?
N63 C64 C63 108.3(7) . . ?
N63 C64 H64A 110 . . ?
N63 C64 H64B 110 . . ?
H64A C64 H64B 108.4 . . ?
Cu6 N64 H64C 111.5 . . ?
Cu6 N64 H64D 111.5 . . ?
Cu6 N64 H64E 110.1 . . ?
Cu6 N64 H64F 110.1 . . ?
H64C N64 H64D 109.3 . . ?
H64E N64 H64F 108.4 . . ?
C66B N64 Cu6 108.0(7) . . ?
C66B N64 H64E 110.1 . . ?
C66B N64 H64F 110.1 . . ?
C66A N64 Cu6 101.5(7) . . ?
C66A N64 H64C 111.5 . . ?
C66A N64 H64D 111.5 . . ?
N61 C65 H65C 108 . . ?
N61 C65 H65D 108 . . ?
N61 C65 H65A 108.4 . . ?
N61 C65 H65B 108.4 . . ?
N61 C65 C66B 117.1(9) . . ?
H65C C65 H65D 107.3 . . ?
H65A C65 H65B 107.4 . . ?
C66B C65 H65C 108 . . ?
C66B C65 H65D 108 . . ?
C66A C65 N61 115.7(11) . . ?
C66A C65 H65A 108.4 . . ?
C66A C65 H65B 108.4 . . ?
N64 C66B C65 106.3(11) . . ?
N64 C66B H66A 110.5 . . ?
N64 C66B H66B 110.5 . . ?
C65 C66B H66A 110.5 . . ?
C65 C66B H66B 110.5 . . ?
H66A C66B H66B 108.7 . . ?
N64 C66A H66C 109.5 . . ?
N64 C66A H66D 109.5 . . ?
C65 C66A N64 110.8(12) . . ?
C65 C66A H66C 109.5 . . ?
C65 C66A H66D 109.5 . . ?
H66C C66A H66D 108.1 . . ?

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
Cu2 N21 C21 C22 -43.3(9) . . . . ?
Cu2 N21 C23 C24 -25.8(9) . . . . ?
Cu2 N21 C25 C26 -36.0(9) . . . . ?
Cu2 N22 C22 C21 -19.1(9) . . . . ?
Cu2 N23 C24 C23 -39.2(9) . . . . ?
Cu2 N24 C26 C25 -37.9(9) . . . . ?
Cu3 N31 C31 C32 -39.8(8) . . . . ?
Cu3 N31 C33 C34 -36.1(8) . . . . ?
Cu3 N31 C35 C36 -37.0(9) . . . . ?
Cu3 N32 C32 C31 -29.3(9) . . . . ?
Cu3 N33 C34 C33 -31.3(8) . . . . ?
Cu3 N34 C36 C35 -34.7(8) . . . . ?
Cu3 N42 C43 C42 -161.7(6) . . . . ?
Cu5 N51 C51 C52 -35.8(7) . . . . ?
Cu5 N51 C53 C54 -32.3(7) . . . . ?
Cu5 N51 C55 C56 -40.3(7) . . . . ?
Cu5 N52 C52 C51 -38.1(8) . . . . ?
Cu5 N53 C54 C53 -45.7(8) . . . . ?
Cu5 N54 C56 C55 -38.7(6) . . . . ?
Cu6 N61 C61 C62 -37.6(8) . . . . ?
Cu6 N61 C63 C64 -34.4(8) . . . . ?
Cu6 N61 C65 C66B 22.9(13) . . . . ?
Cu6 N61 C65 C66A -29.8(15) . . . . ?
Cu6 N62 C62 C61 -39.9(8) . . . . ?
Cu6 N63 C64 C63 -39.7(8) . . . . ?
Cu6 N64 C66B C65 40.0(13) . . . . ?
Cu6 N64 C66A C65 -42.7(15) . . . . ?
N21 C21 C22 N22 42.5(10) . . . . ?
N21 C23 C24 N23 43.9(10) . . . . ?
N21 C25 C26 N24 50.8(11) . . . . ?
C21 N21 C23 C24 89.8(9) . . . . ?
C21 N21 C25 C26 -152.2(8) . . . . ?
C23 N21 C21 C22 -161.3(7) . . . . ?
C23 N21 C25 C26 84.6(9) . . . . ?
C25 N21 C21 C22 75.1(9) . . . . ?
C25 N21 C23 C24 -146.3(8) . . . . ?
N31 C31 C32 N32 46.9(10) . . . . ?
N31 C33 C34 N33 46.0(10) . . . . ?
N31 C35 C36 N34 49.1(10) . . . . ?
C31 N31 C33 C34 -153.1(7) . . . . ?
C31 N31 C35 C36 80.5(9) . . . . ?
C33 N31 C31 C32 77.4(9) . . . . ?
C33 N31 C35 C36 -153.9(7) . . . . ?
C35 N31 C31 C32 -157.4(7) . . . . ?
C35 N31 C33 C34 80.7(9) . . . . ?
C41 C42 C43 N42 -173.3(7) . . . . ?
N41 C41 C42 C43 -170.4(6) . . . . ?
C42 C41 N41 Cu2 -168.4(5) . . . . ?
N51 C51 C52 N52 49.7(9) . . . . ?
N51 C53 C54 N53 53.1(9) . . . . ?
N51 C55 C56 N54 54.1(8) . . . . ?
C51 N51 C53 C54 87.4(8) . . . . ?
C51 N51 C55 C56 -157.0(6) . . . . ?
C53 N51 C51 C52 -156.5(7) . . . . ?
C53 N51 C55 C56 78.6(7) . . . . ?
C55 N51 C51 C52 80.1(8) . . . . ?
C55 N51 C53 C54 -149.6(7) . . . . ?
N61 C61 C62 N62 52.4(9) . . . . ?
N61 C63 C64 N63 50.8(9) . . . . ?
N61 C65 C66B N64 -43.1(16) . . . . ?
N61 C65 C66A N64 50.1(18) . . . . ?
C61 N61 C63 C64 -151.9(7) . . . . ?
C61 N61 C65 C66B 142.0(12) . . . . ?
C61 N61 C65 C66A 89.4(14) . . . . ?
C63 N61 C61 C62 79.4(9) . . . . ?
C63 N61 C65 C66B -94.7(13) . . . . ?
C63 N61 C65 C66A -147.3(13) . . . . ?
C65 N61 C61 C62 -156.1(8) . . . . ?
C65 N61 C63 C64 82.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
