# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_eric339_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 1998863'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_eric339_sq_tw       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Despite refining as twinned data with twin law (1 1 0),
additional unaccounted twinning cannot be discounted.
;
_vrf_PLAT341_eric339_sq_tw       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0229 Ang.  
RESPONSE: Low resolution data yield low precision structures.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H44 Cu4 N4 O17'
_chemical_formula_weight         1539.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

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

_cell_length_a                   12.121(4)
_cell_length_b                   12.121(4)
_cell_length_c                   23.730(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3487(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    201
_cell_measurement_theta_min      40.44
_cell_measurement_theta_max      65.04

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.985
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            1519
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.725
_diffrn_reflns_theta_max         65.037
_diffrn_reflns_theta_full        65.037
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1519
_reflns_number_gt                1098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1519
_refine_ls_number_parameters     124
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.1521
_refine_ls_wR_factor_ref         0.4514
_refine_ls_wR_factor_gt          0.4101
_refine_ls_goodness_of_fit_ref   1.792
_refine_ls_restrained_S_all      1.754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.29627(12) 0.0417(12) Uani 1 4 d S TU P A .
Cu2 Cu 0.500000 0.500000 0.40525(11) 0.0355(11) Uani 1 4 d S TU P . .
O1 O 0.3616(8) 0.4193(8) 0.3062(3) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.3485(8) 0.4473(8) 0.3998(3) 0.051(2) Uani 1 1 d . U . . .
O3 O 0.528(4) 0.528(4) 0.500000 0.07(3) Uani 0.25 2 d S T P A 1
N1 N 0.0050(16) 0.343(2) 0.500000 0.077(5) Uani 1 2 d S TU P . .
C1 C 0.3105(12) 0.4153(12) 0.3518(5) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.1943(12) 0.3695(14) 0.3520(5) 0.057(3) Uani 1 1 d . U . . .
C3 C 0.1517(14) 0.3274(16) 0.3029(6) 0.070(4) Uani 1 1 d . U . . .
H3 H 0.196285 0.325097 0.269962 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0453(15) 0.2887(18) 0.3009(6) 0.085(5) Uani 1 1 d . U . . .
H4 H 0.016277 0.257585 0.267301 0.102 Uiso 1 1 calc R U . . .
C5 C -0.0174(19) 0.296(2) 0.3483(6) 0.096(5) Uani 1 1 d . U . . .
H5 H -0.091376 0.270351 0.346051 0.115 Uiso 1 1 calc R U . . .
C6 C 0.0169(17) 0.337(2) 0.3986(7) 0.088(5) Uani 1 1 d . U . . .
C7 C 0.1331(13) 0.3755(16) 0.4007(6) 0.065(4) Uani 1 1 d . U . . .
H7 H 0.164163 0.403431 0.434572 0.078 Uiso 1 1 calc R U . . .
C8 C -0.0475(15) 0.341(2) 0.4515(7) 0.086(5) Uani 1 1 d . U . . .
C9 C -0.1676(15) 0.343(2) 0.4508(7) 0.102(6) Uani 1 1 d . U . . .
H9 H -0.206772 0.343813 0.416091 0.123 Uiso 1 1 calc R U . . .
C10 C -0.222(2) 0.344(3) 0.500000 0.107(8) Uani 1 2 d S TU P . .
H10 H -0.300388 0.345590 0.500000 0.128 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.956(10) 2_665 ?
Cu1 O1 1.956(10) . ?
Cu1 O1 1.956(10) 4_565 ?
Cu1 O1 1.956(10) 3_655 ?
Cu1 Cu2 2.586(4) . ?
Cu2 O2 1.949(10) . ?
Cu2 O2 1.949(10) 2_665 ?
Cu2 O2 1.949(10) 3_655 ?
Cu2 O2 1.949(10) 4_565 ?
Cu2 O3 2.300(16) . ?
Cu2 O3 2.300(16) 11_566 ?
Cu2 O3 2.300(16) 3_655 ?
Cu2 O3 2.300(16) 9_666 ?
O1 C1 1.249(16) . ?
O2 C1 1.287(15) . ?
O3 O3 0.68(10) 11_566 ?
O3 O3 0.68(10) 3_655 ?
O3 O3 0.96(15) 9_666 ?
N1 C8 1.316(19) . ?
N1 C8 1.316(19) 10_556 ?
C1 C2 1.51(2) . ?
C2 C7 1.37(2) . ?
C2 C3 1.373(18) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.48(2) . ?
C6 C7 1.49(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.46(2) . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 166.2(5) 2_665 . ?
O1 Cu1 O1 89.17(6) 2_665 4_565 ?
O1 Cu1 O1 89.17(6) . 4_565 ?
O1 Cu1 O1 89.17(6) 2_665 3_655 ?
O1 Cu1 O1 89.17(6) . 3_655 ?
O1 Cu1 O1 166.2(5) 4_565 3_655 ?
O1 Cu1 Cu2 83.1(2) 2_665 . ?
O1 Cu1 Cu2 83.1(2) . . ?
O1 Cu1 Cu2 83.1(2) 4_565 . ?
O1 Cu1 Cu2 83.1(2) 3_655 . ?
O2 Cu2 O2 172.4(5) . 2_665 ?
O2 Cu2 O2 89.75(3) . 3_655 ?
O2 Cu2 O2 89.75(3) 2_665 3_655 ?
O2 Cu2 O2 89.75(3) . 4_565 ?
O2 Cu2 O2 89.75(3) 2_665 4_565 ?
O2 Cu2 O2 172.4(5) 3_655 4_565 ?
O2 Cu2 O3 104.7(16) . . ?
O2 Cu2 O3 82.9(16) 2_665 . ?
O2 Cu2 O3 99.0(8) 3_655 . ?
O2 Cu2 O3 88.5(8) 4_565 . ?
O2 Cu2 O3 99.0(8) . 11_566 ?
O2 Cu2 O3 88.5(8) 2_665 11_566 ?
O2 Cu2 O3 82.9(16) 3_655 11_566 ?
O2 Cu2 O3 104.7(16) 4_565 11_566 ?
O3 Cu2 O3 17(2) . 11_566 ?
O2 Cu2 O3 88.5(8) . 3_655 ?
O2 Cu2 O3 99.0(8) 2_665 3_655 ?
O2 Cu2 O3 104.7(16) 3_655 3_655 ?
O2 Cu2 O3 82.9(16) 4_565 3_655 ?
O3 Cu2 O3 17(2) . 3_655 ?
O3 Cu2 O3 24(4) 11_566 3_655 ?
O2 Cu2 O3 82.9(16) . 9_666 ?
O2 Cu2 O3 104.7(16) 2_665 9_666 ?
O2 Cu2 O3 88.5(8) 3_655 9_666 ?
O2 Cu2 O3 99.0(8) 4_565 9_666 ?
O3 Cu2 O3 24(4) . 9_666 ?
O3 Cu2 O3 17(2) 11_566 9_666 ?
O3 Cu2 O3 17(2) 3_655 9_666 ?
O2 Cu2 Cu1 86.2(2) . . ?
O2 Cu2 Cu1 86.2(2) 2_665 . ?
O2 Cu2 Cu1 86.2(2) 3_655 . ?
O2 Cu2 Cu1 86.2(2) 4_565 . ?
O3 Cu2 Cu1 167.9(18) . . ?
O3 Cu2 Cu1 167.9(18) 11_566 . ?
O3 Cu2 Cu1 167.9(18) 3_655 . ?
O3 Cu2 Cu1 167.9(18) 9_666 . ?
C1 O1 Cu1 123.3(9) . . ?
C1 O2 Cu2 119.6(9) . . ?
O3 O3 O3 90.0 11_566 3_655 ?
O3 O3 O3 45.000(19) 11_566 9_666 ?
O3 O3 O3 45.000(19) 3_655 9_666 ?
O3 O3 Cu2 81.5(12) 11_566 . ?
O3 O3 Cu2 81.5(12) 3_655 . ?
O3 O3 Cu2 77.9(18) 9_666 . ?
O3 O3 Cu2 81.5(12) 11_566 9_666 ?
O3 O3 Cu2 81.5(12) 3_655 9_666 ?
O3 O3 Cu2 77.9(18) 9_666 9_666 ?
Cu2 O3 Cu2 156(4) . 9_666 ?
C8 N1 C8 122(2) . 10_556 ?
O1 C1 O2 125.3(14) . . ?
O1 C1 C2 118.6(11) . . ?
O2 C1 C2 116.2(12) . . ?
C7 C2 C3 122.1(14) . . ?
C7 C2 C1 119.0(12) . . ?
C3 C2 C1 118.9(12) . . ?
C4 C3 C2 120.6(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.3(15) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 C4 125.4(19) . . ?
C6 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
C5 C6 C8 126.6(19) . . ?
C5 C6 C7 115.8(17) . . ?
C8 C6 C7 117.5(14) . . ?
C2 C7 C6 117.8(13) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
N1 C8 C9 119.5(16) . . ?
N1 C8 C6 119.3(17) . . ?
C9 C8 C6 121.2(15) . . ?
C10 C9 C8 118.8(18) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C9 121(3) 10_556 . ?
C9 C10 H10 119.4 10_556 . ?
C9 C10 H10 119.4 . . ?

_refine_diff_density_max         1.900
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.297



_exptl_crystal_recrystallization_method 'Crystallized from reaction solution'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_eric393_sq
_database_code_depnum_ccdc_archive 'CCDC 1998864'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric393_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPs, this compound consistently 
deposits as multiple, poorly-diffracting crystals. The data herein 
represents the best of several trials.
;
_vrf_PLAT029_eric393_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.880 Why?  
RESPONSE: As in similar MOFs/MOPs, this compound consistently 
deposits as multiple, poorly-diffracting crystals. The data herein 
represents the best of several trials.
;
_vrf_PLAT084_eric393_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: The data crystal showed several Fobs >>> Fcalc suggesting 
multiple crystal domains or unresolvable twinning.
;
_vrf_PLAT201_eric393_sq          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         16 Report
RESPONSE: Non-Cr atoms were refined isotropically to retain a reasonable 
Data to parameter ratio.
;
_vrf_PLAT341_eric393_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02846 Ang.  
RESPONSE: Poor resolution data yield low precision structures.
;
_vrf_PLAT911_eric393_sq          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.417         76 Report
RESPONSE: Reflections with high associated errors or Fobs >>> Fcalc were
omitted.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H56 Cr4 O19'
_chemical_formula_weight         1577.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

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

_cell_length_a                   12.9890(11)
_cell_length_b                   12.9890(11)
_cell_length_c                   23.881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4029.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2155
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      38.04

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    4.893
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            10230
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.815
_diffrn_reflns_theta_max         39.999
_diffrn_reflns_theta_full        39.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total             571
_reflns_number_gt                406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         571
_refine_ls_number_parameters     63
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1447
_refine_ls_wR_factor_ref         0.4604
_refine_ls_wR_factor_gt          0.4140
_refine_ls_goodness_of_fit_ref   2.033
_refine_ls_restrained_S_all      2.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.500000 0.500000 0.6093(2) 0.050(3) Uani 1 4 d S T P . .
Cr2 Cr 0.500000 0.500000 0.70802(19) 0.052(3) Uani 1 4 d S T P . .
O1 O 0.5533(8) 0.6456(9) 0.6113(4) 0.062(4) Uiso 1 1 d . U . . .
O2 O 0.5692(9) 0.6373(9) 0.7049(4) 0.063(4) Uiso 1 1 d . U . . .
O3 O 0.500000 0.500000 0.500000 0.062(10) Uiso 1 8 d S . P . .
O4 O 0.500000 0.500000 0.8027(9) 0.064(8) Uiso 1 4 d S . P . .
C1 C 0.5759(15) 0.6834(16) 0.6573(8) 0.064(4) Uiso 1 1 d . U . . .
C2 C 0.6212(15) 0.7893(16) 0.6570(8) 0.070(4) Uiso 1 1 d . U . . .
C3 C 0.6603(14) 0.8350(16) 0.7048(7) 0.074(4) Uiso 1 1 d . U . . .
H3 H 0.660188 0.799083 0.739486 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6992(15) 0.9327(16) 0.7014(8) 0.077(4) Uiso 1 1 d . U . . .
H4 H 0.731297 0.961753 0.733440 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6936(16) 0.9890(18) 0.6542(7) 0.079(4) Uiso 1 1 d . U . . .
H5 H 0.713223 1.059381 0.655763 0.095 Uiso 1 1 calc R U . . .
C6 C 0.6593(15) 0.9475(17) 0.6013(8) 0.078(4) Uiso 1 1 d . U . . .
C7 C 0.6232(14) 0.8489(16) 0.6080(8) 0.075(4) Uiso 1 1 d . U . . .
H7 H 0.596167 0.817088 0.575332 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6641(19) 0.953(2) 0.500000 0.079(4) Uiso 1 2 d S U P . .
H8 H 0.675235 0.880860 0.500000 0.095 Uiso 1 2 calc R U P . .
C9 C 0.6562(16) 1.0041(18) 0.5513(8) 0.080(4) Uiso 1 1 d . U . . .
C10 C 0.6373(16) 1.1111(18) 0.5494(8) 0.082(4) Uiso 1 1 d . U . . .
H10 H 0.625924 1.146242 0.583738 0.098 Uiso 1 1 calc R U . . .
C11 C 0.635(2) 1.168(2) 0.500000 0.083(5) Uiso 1 2 d S U P . .
C12 C 0.614(2) 1.283(2) 0.500000 0.087(6) Uiso 1 2 d S U P . .
H12A H 0.615535 1.308343 0.538575 0.131 Uiso 0.5 1 calc R U P . .
H12B H 0.667923 1.317508 0.478126 0.131 Uiso 0.5 1 calc R U P . .
H12C H 0.546921 1.296340 0.483299 0.131 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.015(12) . ?
Cr1 O1 2.015(12) 2_665 ?
Cr1 O1 2.015(12) 4_565 ?
Cr1 O1 2.015(12) 3_655 ?
Cr1 Cr2 2.358(7) . ?
Cr2 O2 1.999(12) 2_665 ?
Cr2 O2 1.999(12) . ?
Cr2 O2 1.999(12) 3_655 ?
Cr2 O2 1.999(12) 4_565 ?
Cr2 O4 2.26(2) . ?
O1 C1 1.239(17) . ?
O2 C1 1.286(16) . ?
C1 C2 1.50(3) . ?
C2 C7 1.40(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.37(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.44(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.40(2) . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.40(2) . ?
C8 C9 1.40(2) 10_556 ?
C8 H8 0.9500 . ?
C9 C10 1.41(3) . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.51(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 10_556 ?
C12 H12B 0.9800 10_556 ?
C12 H12C 0.9800 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 O1 177.2(6) . 2_665 ?
O1 Cr1 O1 89.966(18) . 4_565 ?
O1 Cr1 O1 89.966(16) 2_665 4_565 ?
O1 Cr1 O1 89.966(16) . 3_655 ?
O1 Cr1 O1 89.966(18) 2_665 3_655 ?
O1 Cr1 O1 177.2(6) 4_565 3_655 ?
O1 Cr1 Cr2 88.6(3) . . ?
O1 Cr1 Cr2 88.6(3) 2_665 . ?
O1 Cr1 Cr2 88.6(3) 4_565 . ?
O1 Cr1 Cr2 88.6(3) 3_655 . ?
O2 Cr2 O2 175.7(6) 2_665 . ?
O2 Cr2 O2 89.92(3) 2_665 3_655 ?
O2 Cr2 O2 89.92(3) . 3_655 ?
O2 Cr2 O2 89.92(3) 2_665 4_565 ?
O2 Cr2 O2 89.92(3) . 4_565 ?
O2 Cr2 O2 175.7(6) 3_655 4_565 ?
O2 Cr2 O4 92.2(3) 2_665 . ?
O2 Cr2 O4 92.2(3) . . ?
O2 Cr2 O4 92.2(3) 3_655 . ?
O2 Cr2 O4 92.2(3) 4_565 . ?
O2 Cr2 Cr1 87.8(3) 2_665 . ?
O2 Cr2 Cr1 87.8(3) . . ?
O2 Cr2 Cr1 87.8(3) 3_655 . ?
O2 Cr2 Cr1 87.8(3) 4_565 . ?
O4 Cr2 Cr1 180.0 . . ?
C1 O1 Cr1 118.3(12) . . ?
C1 O2 Cr2 118.6(12) . . ?
O1 C1 O2 126(2) . . ?
O1 C1 C2 116.9(17) . . ?
O2 C1 C2 117.4(17) . . ?
C7 C2 C3 116.4(19) . . ?
C7 C2 C1 121.3(17) . . ?
C3 C2 C1 122.3(17) . . ?
C4 C3 C2 118.9(18) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 122.3(18) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 123(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C9 C6 C7 125.3(18) . . ?
C9 C6 C5 124(2) . . ?
C7 C6 C5 110.6(19) . . ?
C2 C7 C6 128.2(19) . . ?
C2 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C9 C8 C9 123(3) . 10_556 ?
C9 C8 H8 118.7 . . ?
C9 C8 H8 118.7 10_556 . ?
C6 C9 C8 120(2) . . ?
C6 C9 C10 123.2(18) . . ?
C8 C9 C10 117(2) . . ?
C11 C10 C9 124(2) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C10 116(3) 10_556 . ?
C10 C11 C12 121.8(15) 10_556 . ?
C10 C11 C12 121.8(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.47(12) . 10_556 ?
H12A C12 H12A 140.1 . 10_556 ?
H12B C12 H12A 48.0 . 10_556 ?
H12C C12 H12A 64.4 . 10_556 ?
C11 C12 H12B 109.5(13) . 10_556 ?
H12A C12 H12B 48.0 . 10_556 ?
H12B C12 H12B 64.4 . 10_556 ?
H12C C12 H12B 140.1 . 10_556 ?
H12A C12 H12B 109.5 10_556 10_556 ?
C11 C12 H12C 109.5(14) . 10_556 ?
H12A C12 H12C 64.4 . 10_556 ?
H12B C12 H12C 140.1 . 10_556 ?
H12C C12 H12C 48.0 . 10_556 ?
H12A C12 H12C 109.5 10_556 10_556 ?
H12B C12 H12C 109.5 10_556 10_556 ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.151



_exptl_crystal_recrystallization_method 'From reaction solution'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_eric411
_database_code_depnum_ccdc_archive 'CCDC 1998866'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric411             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPs, this compound consistently 
deposits as multiple, poorly-diffracting crystals. The data herein 
represents the best of several trials.
;
_vrf_PLAT088_eric411             
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.59 Note  
RESPONSE: Models with only the metal atoms are anisotropic to conserve 
better data to parameter ratios proved to be inferior with 
exceedingly higher residuals compared to the presented structure.
;
# end Validation Reply Form



_audit_creation_date             2020-06-04
_audit_creation_method           
; 
Olex2 1.2 
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H70 Cu4 N2 O19'
_chemical_formula_sum            'C90 H70 Cu4 N2 O19'
_chemical_formula_weight         1737.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.8590(4)
_cell_length_b                   12.8590(4)
_cell_length_c                   23.9559(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3961.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50.37
_cell_measurement_theta_min      3.69
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
Olex2 1.2 
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10085
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        50.434
_diffrn_reflns_theta_max         50.434
_diffrn_reflns_theta_min         3.901
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                893
_reflns_number_total             1074
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1074
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1549P)²+19.7720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2346
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Uiso/Uaniso restraints and constraints 
O4 \\sim C13 \\sim N1 \\sim C14 \\sim C15: within 2A with sigma of 0.002 and 
sigma for terminal atoms of 0.004 
3. Rigid body (RIGU) restrains 
 O4, C13, N1, C14, C15 
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 
4. Others 
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) O4(0.25) C13(0.25) H13(0.25) 
 N1(0.25) C14(0.25) H14A(0.25) H14B(0.25) H14C(0.25) C15(0.25) H15A(0.25) 
 H15B(0.25) H15C(0.25) 
5.a Free rotating group: 
 O4(C13,N1,C14,C15) 
5.b Me refined with riding coordinates: 
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C) 
5.c Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13) 
5.d Idealised Me refined as rotating group: 
 C12(H12A,H12B,H12C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.39491(7) 0.0500(9) Uani 1 4 d S T P A .
Cu2 Cu 0.500000 0.500000 0.28683(7) 0.0534(9) Uani 1 4 d S T P . .
O1 O 0.4563(4) 0.3557(3) 0.38870(17) 0.0585(14) Uani 1 1 d . . . . .
O2 O 0.4285(4) 0.3657(3) 0.29643(17) 0.0588(14) Uani 1 1 d . . . . .
O3 O 0.500000 0.500000 0.500000 0.086(5) Uani 1 8 d S T P . .
C1 C 0.4246(5) 0.3190(5) 0.3426(2) 0.0520(19) Uani 1 1 d . . . . .
C2 C 0.3781(6) 0.2121(6) 0.3441(2) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.3357(7) 0.1685(6) 0.2963(3) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.333713 0.206950 0.262505 0.101 Uiso 1 1 calc R . . . .
C4 C 0.2965(9) 0.0693(8) 0.2983(4) 0.115(4) Uani 1 1 d . . . . .
H4 H 0.266905 0.039794 0.265573 0.138 Uiso 1 1 calc R . . . .
C5 C 0.2992(10) 0.0115(8) 0.3469(3) 0.115(4) Uani 1 1 d . . . . .
H5 H 0.272360 -0.057312 0.347312 0.138 Uiso 1 1 calc R . . . .
C6 C 0.3415(8) 0.0544(7) 0.3956(3) 0.089(3) Uani 1 1 d . . . . .
C7 C 0.3798(7) 0.1552(6) 0.3925(3) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.408167 0.185895 0.425173 0.088 Uiso 1 1 calc R . . . .
C8 C 0.3403(10) 0.0480(9) 0.500000 0.089(4) Uani 1 2 d S T P . .
H8 H 0.330204 0.121193 0.500000 0.107 Uiso 1 2 calc RS T P . .
C9 C 0.3477(9) -0.0060(7) 0.4496(3) 0.094(3) Uani 1 1 d . . . . .
C10 C 0.3594(7) -0.1144(7) 0.4494(3) 0.088(3) Uani 1 1 d . . . . .
H10 H 0.363152 -0.150872 0.414919 0.106 Uiso 1 1 calc R . . . .
C11 C 0.3656(11) -0.1693(10) 0.500000 0.090(4) Uani 1 2 d S T P . .
C12 C 0.3790(13) -0.2846(9) 0.500000 0.104(4) Uani 1 2 d S T P . .
H12A H 0.368525 -0.311428 0.462118 0.155 Uiso 0.5 1 calc GR . . . .
H12B H 0.327927 -0.316148 0.525216 0.155 Uiso 0.5 1 calc GR . . . .
H12C H 0.449346 -0.302031 0.512667 0.155 Uiso 0.5 1 calc GR . . . .
O4 O 0.487(4) 0.489(3) 0.1995(4) 0.081(4) Uani 0.25 1 d . U . A -1
C13 C 0.534(3) 0.543(2) 0.1662(5) 0.083(4) Uani 0.25 1 d G U . A -1
H13 H 0.582563 0.591142 0.181044 0.099 Uiso 0.25 1 calc R . . A -1
N1 N 0.5229(17) 0.5405(13) 0.1097(5) 0.084(5) Uani 0.25 1 d G U . A -1
C14 C 0.450(3) 0.469(3) 0.0836(5) 0.086(5) Uani 0.25 1 d G U . A -1
H14A H 0.452425 0.477850 0.043004 0.129 Uiso 0.25 1 calc R . . A -1
H14B H 0.469593 0.397272 0.093074 0.129 Uiso 0.25 1 calc R . . A -1
H14C H 0.379783 0.483087 0.097174 0.129 Uiso 0.25 1 calc R . . A -1
C15 C 0.582(2) 0.6087(19) 0.0735(8) 0.088(5) Uani 0.25 1 d G U . A -1
H15A H 0.563370 0.595345 0.034503 0.133 Uiso 0.25 1 calc R . . A -1
H15B H 0.566924 0.681284 0.082785 0.133 Uiso 0.25 1 calc R . . A -1
H15C H 0.656716 0.595450 0.078685 0.133 Uiso 0.25 1 calc R . . A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.589(2) . ?
Cu1 O1 1.944(4) 3_655 ?
Cu1 O1 1.944(4) 4_565 ?
Cu1 O1 1.944(4) 2_665 ?
Cu1 O1 1.944(4) . ?
Cu1 O3 2.5176(16) . ?
Cu2 O2 1.970(5) 4_565 ?
Cu2 O2 1.970(5) 2_665 ?
Cu2 O2 1.970(5) . ?
Cu2 O2 1.970(5) 3_655 ?
Cu2 O4 2.104(10) . ?
O1 C1 1.268(7) . ?
O2 C1 1.260(7) . ?
C1 C2 1.499(10) . ?
C2 C3 1.387(9) . ?
C2 C7 1.371(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(11) . ?
C6 C7 1.388(10) . ?
C6 C9 1.511(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.397(10) . ?
C8 C9 1.397(10) 10_556 ?
C9 C10 1.402(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(10) . ?
C11 C12 1.492(17) . ?
C12 H12A 0.98(4) 10_556 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12B 0.98(11) 10_556 ?
C12 H12C 0.9800 . ?
C12 H12C 0.98(7) 10_556 ?
O4 C13 1.2165 . ?
C13 H13 0.9500 . ?
C13 N1 1.3625 . ?
N1 C14 1.4535 . ?
N1 C15 1.4501 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 85.62(12) 3_655 . ?
O1 Cu1 Cu2 85.62(12) 2_665 . ?
O1 Cu1 Cu2 85.62(12) 4_565 . ?
O1 Cu1 Cu2 85.62(12) . . ?
O1 Cu1 O1 171.2(2) 4_565 3_655 ?
O1 Cu1 O1 89.665(19) . 3_655 ?
O1 Cu1 O1 89.67(2) 2_665 3_655 ?
O1 Cu1 O1 171.2(2) . 2_665 ?
O1 Cu1 O1 89.665(19) . 4_565 ?
O1 Cu1 O1 89.666(19) 2_665 4_565 ?
O1 Cu1 O3 94.38(12) 3_655 . ?
O1 Cu1 O3 94.38(12) . . ?
O1 Cu1 O3 94.38(12) 2_665 . ?
O1 Cu1 O3 94.38(12) 4_565 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 Cu1 83.30(13) 4_565 . ?
O2 Cu2 Cu1 83.30(13) 2_665 . ?
O2 Cu2 Cu1 83.30(13) 3_655 . ?
O2 Cu2 Cu1 83.30(13) . . ?
O2 Cu2 O2 89.22(3) 2_665 4_565 ?
O2 Cu2 O2 89.22(3) 2_665 3_655 ?
O2 Cu2 O2 166.6(3) . 2_665 ?
O2 Cu2 O2 89.22(3) . 3_655 ?
O2 Cu2 O2 166.6(3) 3_655 4_565 ?
O2 Cu2 O2 89.22(3) . 4_565 ?
O2 Cu2 O4 98.7(15) 3_655 . ?
O2 Cu2 O4 102.3(7) 2_665 . ?
O2 Cu2 O4 94.7(15) 4_565 . ?
O2 Cu2 O4 91.1(7) . . ?
O4 Cu2 Cu1 174.0(6) . . ?
C1 O1 Cu1 121.0(4) . . ?
C1 O2 Cu2 122.6(4) . . ?
O1 C1 C2 116.7(5) . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C2 118.3(5) . . ?
C3 C2 C1 120.5(6) . . ?
C7 C2 C1 120.3(6) . . ?
C7 C2 C3 119.2(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(8) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C9 122.0(8) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 C9 120.5(7) . . ?
C2 C7 C6 122.6(6) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 H8 120.1 10_556 . ?
C9 C8 C9 119.7(12) 10_556 . ?
C8 C9 C6 118.7(9) . . ?
C8 C9 C10 120.3(8) . . ?
C10 C9 C6 120.9(7) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C10 119.3(12) . 10_556 ?
C10 C11 C12 120.4(6) 10_556 . ?
C10 C11 C12 120.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5(9) . 10_556 ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12B 109(2) . 10_556 ?
C11 C12 H12C 109.5(16) . 10_556 ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12A 135.6 . 10_556 ?
H12A C12 H12B 36.1 . 10_556 ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 10_556 10_556 ?
H12A C12 H12C 109.5 10_556 10_556 ?
H12A C12 H12C 109.5 . . ?
H12A C12 H12C 76.1 . 10_556 ?
H12B C12 H12A 36.1 . 10_556 ?
H12B C12 H12B 76.1 . 10_556 ?
H12B C12 H12C 135.6 . 10_556 ?
H12B C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 10_556 10_556 ?
H12C C12 H12A 76.1 . 10_556 ?
H12C C12 H12B 135.6 . 10_556 ?
H12C C12 H12C 36.1 . 10_556 ?
C13 O4 Cu2 125.0(11) . . ?
O4 C13 H13 117.0 . . ?
O4 C13 N1 126.0 . . ?
N1 C13 H13 117.0 . . ?
C13 N1 C14 120.5 . . ?
C13 N1 C15 121.8 . . ?
C15 N1 C14 117.7 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 8.1(9) . . . . ?
Cu1 O1 C1 C2 -171.2(4) . . . . ?
Cu2 O2 C1 O1 7.0(9) . . . . ?
Cu2 O2 C1 C2 -173.6(4) . . . . ?
Cu2 O4 C13 N1 -176(3) . . . . ?
O1 C1 C2 C3 176.0(7) . . . . ?
O1 C1 C2 C7 -5.8(10) . . . . ?
O2 C1 C2 C3 -3.4(11) . . . . ?
O2 C1 C2 C7 174.8(7) . . . . ?
C1 C2 C3 C4 178.0(8) . . . . ?
C1 C2 C7 C6 -177.4(8) . . . . ?
C2 C3 C4 C5 -0.5(17) . . . . ?
C3 C2 C7 C6 0.8(14) . . . . ?
C3 C4 C5 C6 0.7(19) . . . . ?
C4 C5 C6 C7 -0.1(17) . . . . ?
C4 C5 C6 C9 -179.1(11) . . . . ?
C5 C6 C7 C2 -0.6(15) . . . . ?
C5 C6 C9 C8 -148.6(11) . . . . ?
C5 C6 C9 C10 30.6(16) . . . . ?
C6 C9 C10 C11 179.6(10) . . . . ?
C7 C2 C3 C4 -0.2(14) . . . . ?
C7 C6 C9 C8 32.4(16) . . . . ?
C7 C6 C9 C10 -148.3(10) . . . . ?
C8 C9 C10 C11 -1.1(17) . . . . ?
C9 C6 C7 C2 178.4(9) . . . . ?
C9 C8 C9 C6 -178.8(7) 10_556 . . . ?
C9 C8 C9 C10 2(2) 10_556 . . . ?
C9 C10 C11 C10 0.3(19) . . . 10_556 ?
C9 C10 C11 C12 -179.5(12) . . . . ?
O4 C13 N1 C14 0.0 . . . . ?
O4 C13 N1 C15 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eric398_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1998865'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric398_sq_sq       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPs, this compound consistently 
deposits as multiple, poorly-diffracting crystals. The data herein 
represents the best of several trials.
;
_vrf_PLAT201_eric398_sq_sq       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         30 Report
RESPONSE: Non-Mo atoms were refined isotropically to retain a reasonable 
data to parameter ratio.
;
_vrf_PLAT306_eric398_sq_sq       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O5_2 Check 
RESPONSE: This is a central atom assigned as O bridging two Mo atoms.
;
_vrf_PLAT315_eric398_sq_sq       
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).      C25_2 Check 
RESPONSE: This is a C atom that is part of an incompletely assigned 
solvent molecule.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H56 Mo4 O19, C84 H56 Cl Mo4 O16'
_chemical_formula_sum            'C170 H112 Cl Mo8 O35'
_chemical_formula_weight         3517.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   12.8297(7)
_cell_length_b                   26.2957(15)
_cell_length_c                   27.2919(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.794(2)
_cell_angle_gamma                90
_cell_volume                     9013.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    2019
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      37.92

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             3530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    5.082
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            19304
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_max         40.010
_diffrn_reflns_theta_full        40.010
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2825
_reflns_number_gt                2144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+65.4349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2825
_refine_ls_number_parameters     236
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1_1 Mo 0.28196(11) 0.500000 -0.02174(5) 0.0654(6) Uani 1 2 d S T P . .
Mo2_1 Mo 0.11477(11) 0.500000 -0.03615(5) 0.0685(6) Uani 1 2 d S T P . .
O1_1 O 0.2898(6) 0.4423(3) 0.0328(3) 0.062(2) Uiso 1 1 d . U . . .
O2_1 O 0.1141(6) 0.4423(3) 0.0175(3) 0.068(2) Uiso 1 1 d . U . . .
O3_1 O 0.8926(6) 0.4434(3) 0.0911(3) 0.061(2) Uiso 1 1 d . U . . .
O4_1 O 0.7165(6) 0.4436(3) 0.0764(3) 0.059(2) Uiso 1 1 d . U . . .
Cl_1 Cl 0.500000 0.500000 0.000000 0.081(2) Uiso 1 4 d S . P . .
C1_1 C 0.2028(11) 0.4233(5) 0.0407(5) 0.070(4) Uiso 1 1 d . U . . .
C2_1 C 0.2053(10) 0.3828(5) 0.0764(5) 0.064(4) Uiso 1 1 d . U . . .
C3_1 C 0.1177(11) 0.3532(5) 0.0782(5) 0.084(4) Uiso 1 1 d . U . . .
H3_1 H 0.052609 0.359033 0.055109 0.101 Uiso 1 1 calc R U . . .
C4_1 C 0.1239(12) 0.3150(5) 0.1133(5) 0.089(4) Uiso 1 1 d . U . . .
H4_1 H 0.062992 0.294534 0.113403 0.107 Uiso 1 1 calc R U . . .
C5_1 C 0.2176(11) 0.3055(5) 0.1491(5) 0.083(4) Uiso 1 1 d . U . . .
H5_1 H 0.220321 0.279490 0.173465 0.100 Uiso 1 1 calc R U . . .
C6_1 C 0.3062(10) 0.3355(5) 0.1474(5) 0.069(4) Uiso 1 1 d . U . . .
C7_1 C 0.3003(10) 0.3722(5) 0.1113(5) 0.072(4) Uiso 1 1 d . U . . .
H7_1 H 0.362521 0.391164 0.109604 0.086 Uiso 1 1 calc R U . . .
C8_1 C 0.4089(10) 0.3272(5) 0.1852(5) 0.070(4) Uiso 1 1 d . U . . .
C9_1 C 0.4075(11) 0.3165(5) 0.2350(5) 0.078(4) Uiso 1 1 d . U . . .
H9_1 H 0.341350 0.311849 0.245019 0.094 Uiso 1 1 calc R U . . .
C10_1 C 0.5011(11) 0.3126(5) 0.2700(5) 0.079(4) Uiso 1 1 d . U . . .
C11_1 C 0.5981(10) 0.3192(5) 0.2549(5) 0.070(4) Uiso 1 1 d . U . . .
H11_1 H 0.662733 0.316577 0.279059 0.084 Uiso 1 1 calc R U . . .
C12_1 C 0.6019(10) 0.3292(5) 0.2059(5) 0.071(4) Uiso 1 1 d . U . . .
C13_1 C 0.5065(11) 0.3330(5) 0.1708(5) 0.082(4) Uiso 1 1 d . U . . .
H13_1 H 0.507956 0.339705 0.136754 0.099 Uiso 1 1 calc R U . . .
C14_1 C 0.7039(10) 0.3402(5) 0.1900(5) 0.070(4) Uiso 1 1 d . U . . .
C15_1 C 0.7970(10) 0.3136(5) 0.2116(5) 0.073(4) Uiso 1 1 d . U . . .
H15_1 H 0.796210 0.288720 0.236765 0.088 Uiso 1 1 calc R U . . .
C16_1 C 0.8913(11) 0.3247(5) 0.1952(5) 0.083(4) Uiso 1 1 d . U . . .
H16_1 H 0.953853 0.306285 0.209458 0.100 Uiso 1 1 calc R U . . .
C17_1 C 0.8976(10) 0.3604(5) 0.1597(5) 0.074(4) Uiso 1 1 d . U . . .
H17_1 H 0.962925 0.366616 0.149577 0.089 Uiso 1 1 calc R U . . .
C18_1 C 0.8054(10) 0.3877(5) 0.1386(4) 0.061(4) Uiso 1 1 d . U . . .
C19_1 C 0.7115(11) 0.3758(5) 0.1540(5) 0.075(4) Uiso 1 1 d . U . . .
H19_1 H 0.648543 0.393365 0.138641 0.090 Uiso 1 1 calc R U . . .
C20_1 C 0.8066(11) 0.4244(5) 0.0996(5) 0.067(4) Uiso 1 1 d . U . . .
C21_1 C 0.4994(12) 0.3021(5) 0.3238(5) 0.101(5) Uiso 1 1 d . U . . .
H21A_1 H 0.555360 0.277532 0.337330 0.151 Uiso 1 1 calc R U . . .
H21B_1 H 0.429866 0.288035 0.326320 0.151 Uiso 1 1 calc R U . . .
H21C_1 H 0.511693 0.333776 0.343028 0.151 Uiso 1 1 calc R U . . .
Mo1_2 Mo 0.500000 0.39232(5) 0.500000 0.0497(6) Uani 1 2 d S T P . .
Mo2_2 Mo 0.500000 0.31200(5) 0.500000 0.0472(6) Uani 1 2 d S T P . .
O1_2 O 0.3825(5) 0.3944(3) 0.4345(3) 0.048(2) Uiso 1 1 d . U . . .
O2_2 O 0.3794(5) 0.3105(3) 0.4339(2) 0.0405(19) Uiso 1 1 d . U . . .
O3_2 O 0.6150(5) 0.3955(3) 0.4554(3) 0.051(2) Uiso 1 1 d . U . . .
O4_2 O 0.6177(5) 0.3110(3) 0.4551(2) 0.048(2) Uiso 1 1 d . U . . .
O5_2 O 0.500000 0.500000 0.500000 0.096(6) Uiso 1 4 d S . P . .
O6_2 O 0.500000 0.2221(5) 0.500000 0.080(4) Uiso 1 2 d S U P . .
C1_2 C 0.3467(9) 0.3529(5) 0.4144(4) 0.050(3) Uiso 1 1 d . U . . .
C2_2 C 0.2715(9) 0.3548(5) 0.3664(4) 0.061(3) Uiso 1 1 d . U . . .
C3_2 C 0.2180(10) 0.3132(6) 0.3461(5) 0.083(4) Uiso 1 1 d . U . . .
H3_2 H 0.227115 0.281672 0.363358 0.099 Uiso 1 1 calc R U . . .
C4_2 C 0.1482(11) 0.3170(6) 0.2988(5) 0.086(4) Uiso 1 1 d . U . . .
H4_2 H 0.106065 0.288568 0.285493 0.103 Uiso 1 1 calc R U . . .
C5_2 C 0.1409(10) 0.3620(5) 0.2719(5) 0.083(4) Uiso 1 1 d . U . . .
H5_2 H 0.097838 0.363221 0.239159 0.099 Uiso 1 1 calc R U . . .
C6_2 C 0.1955(10) 0.4051(5) 0.2918(5) 0.071(4) Uiso 1 1 d . U . . .
C7_2 C 0.2638(10) 0.4011(5) 0.3402(5) 0.068(4) Uiso 1 1 d . U . . .
H7_2 H 0.303956 0.429724 0.354565 0.082 Uiso 1 1 calc R U . . .
C8_2 C 0.1874(10) 0.4536(5) 0.2636(5) 0.073(4) Uiso 1 1 d . U . . .
C9_2 C 0.1743(10) 0.4553(5) 0.2117(5) 0.076(4) Uiso 1 1 d . U . . .
H9_2 H 0.169175 0.424265 0.193557 0.091 Uiso 1 1 calc R U . . .
C10_2 C 0.1687(13) 0.500000 0.1860(7) 0.066(5) Uiso 1 2 d S U P . .
C11_2 C 0.1507(15) 0.500000 0.1297(7) 0.085(6) Uiso 1 2 d S U P . .
H11A_2 H 0.148830 0.464877 0.117522 0.127 Uiso 0.5 1 calc R U P . .
H11B_2 H 0.082786 0.516703 0.115796 0.127 Uiso 0.5 1 calc R U P . .
H11C_2 H 0.208716 0.518420 0.119088 0.127 Uiso 0.5 1 calc R U P . .
C12_2 C 0.1948(14) 0.500000 0.2888(8) 0.078(6) Uiso 1 2 d S U P . .
H12_2 H 0.205168 0.500000 0.324265 0.094 Uiso 1 2 calc R U P . .
C13_2 C 0.6514(9) 0.3536(5) 0.4427(4) 0.048(3) Uiso 1 1 d . U . . .
C14_2 C 0.7308(9) 0.3557(5) 0.4113(4) 0.054(3) Uiso 1 1 d . U . . .
C15_2 C 0.7922(9) 0.3140(5) 0.4052(4) 0.062(4) Uiso 1 1 d . U . . .
H15_2 H 0.781445 0.282956 0.421374 0.074 Uiso 1 1 calc R U . . .
C16_2 C 0.8676(10) 0.3161(5) 0.3768(5) 0.073(4) Uiso 1 1 d . U . . .
H16_2 H 0.910215 0.287138 0.374066 0.087 Uiso 1 1 calc R U . . .
C17_2 C 0.8826(10) 0.3610(5) 0.3514(5) 0.078(4) Uiso 1 1 d . U . . .
H17_2 H 0.933258 0.362226 0.330443 0.094 Uiso 1 1 calc R U . . .
C18_2 C 0.8218(10) 0.4045(5) 0.3574(5) 0.067(4) Uiso 1 1 d . U . . .
C19_2 C 0.7473(9) 0.4009(4) 0.3869(4) 0.057(3) Uiso 1 1 d . U . . .
H19_2 H 0.705848 0.429961 0.390959 0.069 Uiso 1 1 calc R U . . .
C20_2 C 0.8358(10) 0.4538(5) 0.3316(5) 0.073(4) Uiso 1 1 d . U . . .
C21_2 C 0.8616(10) 0.4535(5) 0.2838(5) 0.080(4) Uiso 1 1 d . U . . .
H21_2 H 0.869763 0.422308 0.267472 0.096 Uiso 1 1 calc R U . . .
C22_2 C 0.8750(14) 0.500000 0.2608(7) 0.073(5) Uiso 1 2 d S U P . .
C23_2 C 0.8962(15) 0.500000 0.2079(7) 0.088(6) Uiso 1 2 d S U P . .
H23A_2 H 0.903726 0.464892 0.197103 0.132 Uiso 0.5 1 calc R U P . .
H23B_2 H 0.836646 0.516321 0.185165 0.132 Uiso 0.5 1 calc R U P . .
H23C_2 H 0.961999 0.518788 0.207474 0.132 Uiso 0.5 1 calc R U P . .
C24_2 C 0.8232(12) 0.500000 0.3549(7) 0.064(5) Uiso 1 2 d S U P . .
H23_2 H 0.805779 0.500000 0.387122 0.077 Uiso 1 2 calc R U P . .
C25_2 C 0.500000 0.1791(10) 0.500000 0.107(7) Uiso 1 2 d S U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1_1 Mo2_1 2.100(2) . ?
Mo1_1 O4_1 2.107(7) 2_655 ?
Mo1_1 O4_1 2.107(7) 5_665 ?
Mo1_1 O1_1 2.113(8) 6_565 ?
Mo1_1 O1_1 2.113(8) . ?
Mo1_1 Cl_1 2.7385(14) . ?
Mo2_1 O3_1 2.101(7) 2_655 ?
Mo2_1 O3_1 2.101(7) 5_665 ?
Mo2_1 O2_1 2.109(8) 6_565 ?
Mo2_1 O2_1 2.109(8) . ?
O1_1 C1_1 1.282(13) . ?
O2_1 C1_1 1.285(13) . ?
O3_1 C20_1 1.275(12) . ?
O4_1 C20_1 1.301(12) . ?
C1_1 C2_1 1.439(16) . ?
C2_1 C3_1 1.377(15) . ?
C2_1 C7_1 1.413(15) . ?
C3_1 C4_1 1.378(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.407(16) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.392(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.370(15) . ?
C6_1 C8_1 1.514(16) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.392(16) . ?
C8_1 C13_1 1.396(16) . ?
C9_1 C10_1 1.376(16) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.399(16) . ?
C10_1 C21_1 1.501(17) . ?
C11_1 C12_1 1.374(15) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.395(16) . ?
C12_1 C14_1 1.489(16) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C19_1 1.376(15) . ?
C14_1 C15_1 1.405(15) . ?
C15_1 C16_1 1.403(16) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.362(15) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.404(15) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.391(15) . ?
C18_1 C20_1 1.438(15) . ?
C19_1 H19_1 0.9500 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
Mo1_2 O1_2 2.090(7) 2_656 ?
Mo1_2 O1_2 2.090(7) . ?
Mo1_2 O3_2 2.099(7) . ?
Mo1_2 O3_2 2.099(7) 2_656 ?
Mo1_2 Mo2_2 2.1121(19) . ?
Mo1_2 O5_2 2.8315(14) . ?
Mo2_2 O2_2 2.124(6) . ?
Mo2_2 O2_2 2.124(6) 2_656 ?
Mo2_2 O4_2 2.131(7) 2_656 ?
Mo2_2 O4_2 2.131(7) . ?
Mo2_2 O6_2 2.364(14) . ?
O1_2 C1_2 1.264(11) . ?
O2_2 C1_2 1.270(11) . ?
O3_2 C13_2 1.271(11) . ?
O4_2 C13_2 1.272(11) . ?
O6_2 C25_2 1.13(2) . ?
C1_2 C2_2 1.459(15) . ?
C2_2 C3_2 1.349(15) . ?
C2_2 C7_2 1.405(15) . ?
C3_2 C4_2 1.416(16) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.385(16) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.385(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.431(16) . ?
C6_2 C8_2 1.482(16) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.395(15) . ?
C8_2 C12_2 1.394(14) . ?
C9_2 C10_2 1.363(14) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.51(2) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C11_2 H11A_2 0.9800 6_565 ?
C11_2 H11B_2 0.9800 6_565 ?
C11_2 H11C_2 0.9800 6_565 ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.460(15) . ?
C14_2 C15_2 1.380(14) . ?
C14_2 C19_2 1.398(14) . ?
C15_2 C16_2 1.361(15) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.401(15) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.411(15) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.374(15) . ?
C18_2 C20_2 1.505(16) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C24_2 1.395(14) . ?
C20_2 C21_2 1.409(16) . ?
C21_2 C22_2 1.400(14) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.52(2) . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C23_2 H23A_2 0.9800 6_565 ?
C23_2 H23B_2 0.9800 6_565 ?
C23_2 H23C_2 0.9800 6_565 ?
C24_2 H23_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2_1 Mo1_1 O4_1 91.4(2) . 2_655 ?
Mo2_1 Mo1_1 O4_1 91.4(2) . 5_665 ?
O4_1 Mo1_1 O4_1 89.5(4) 2_655 5_665 ?
Mo2_1 Mo1_1 O1_1 91.8(2) . 6_565 ?
O4_1 Mo1_1 O1_1 176.6(3) 2_655 6_565 ?
O4_1 Mo1_1 O1_1 89.3(3) 5_665 6_565 ?
Mo2_1 Mo1_1 O1_1 91.8(2) . . ?
O4_1 Mo1_1 O1_1 89.3(3) 2_655 . ?
O4_1 Mo1_1 O1_1 176.6(3) 5_665 . ?
O1_1 Mo1_1 O1_1 91.8(4) 6_565 . ?
Mo2_1 Mo1_1 Cl_1 178.31(8) . . ?
O4_1 Mo1_1 Cl_1 89.8(2) 2_655 . ?
O4_1 Mo1_1 Cl_1 89.8(2) 5_665 . ?
O1_1 Mo1_1 Cl_1 87.0(2) 6_565 . ?
O1_1 Mo1_1 Cl_1 87.0(2) . . ?
Mo1_1 Mo2_1 O3_1 91.6(2) . 2_655 ?
Mo1_1 Mo2_1 O3_1 91.6(2) . 5_665 ?
O3_1 Mo2_1 O3_1 90.3(4) 2_655 5_665 ?
Mo1_1 Mo2_1 O2_1 91.1(2) . 6_565 ?
O3_1 Mo2_1 O2_1 177.1(3) 2_655 6_565 ?
O3_1 Mo2_1 O2_1 88.8(3) 5_665 6_565 ?
Mo1_1 Mo2_1 O2_1 91.1(2) . . ?
O3_1 Mo2_1 O2_1 88.8(3) 2_655 . ?
O3_1 Mo2_1 O2_1 177.1(3) 5_665 . ?
O2_1 Mo2_1 O2_1 92.0(4) 6_565 . ?
C1_1 O1_1 Mo1_1 118.7(8) . . ?
C1_1 O2_1 Mo2_1 119.5(8) . . ?
C20_1 O3_1 Mo2_1 119.6(8) . 5_665 ?
C20_1 O4_1 Mo1_1 118.8(8) . 5_665 ?
Mo1_1 Cl_1 Mo1_1 180.0 5_665 . ?
O2_1 C1_1 O1_1 118.6(12) . . ?
O2_1 C1_1 C2_1 121.1(12) . . ?
O1_1 C1_1 C2_1 120.2(12) . . ?
C3_1 C2_1 C7_1 117.5(12) . . ?
C3_1 C2_1 C1_1 122.5(12) . . ?
C7_1 C2_1 C1_1 119.9(12) . . ?
C4_1 C3_1 C2_1 120.3(13) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 122.1(14) . . ?
C3_1 C4_1 H4_1 118.9 . . ?
C5_1 C4_1 H4_1 118.9 . . ?
C6_1 C5_1 C4_1 117.6(13) . . ?
C6_1 C5_1 H5_1 121.2 . . ?
C4_1 C5_1 H5_1 121.2 . . ?
C7_1 C6_1 C5_1 119.8(13) . . ?
C7_1 C6_1 C8_1 120.3(12) . . ?
C5_1 C6_1 C8_1 119.9(12) . . ?
C6_1 C7_1 C2_1 122.5(12) . . ?
C6_1 C7_1 H7_1 118.8 . . ?
C2_1 C7_1 H7_1 118.8 . . ?
C9_1 C8_1 C13_1 119.3(12) . . ?
C9_1 C8_1 C6_1 120.7(12) . . ?
C13_1 C8_1 C6_1 119.9(12) . . ?
C10_1 C9_1 C8_1 120.5(13) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C9_1 C10_1 C11_1 119.4(13) . . ?
C9_1 C10_1 C21_1 120.4(13) . . ?
C11_1 C10_1 C21_1 120.2(12) . . ?
C12_1 C11_1 C10_1 121.3(13) . . ?
C12_1 C11_1 H11_1 119.4 . . ?
C10_1 C11_1 H11_1 119.4 . . ?
C11_1 C12_1 C13_1 118.8(13) . . ?
C11_1 C12_1 C14_1 121.9(12) . . ?
C13_1 C12_1 C14_1 119.1(12) . . ?
C12_1 C13_1 C8_1 120.7(13) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C8_1 C13_1 H13_1 119.7 . . ?
C19_1 C14_1 C15_1 117.4(12) . . ?
C19_1 C14_1 C12_1 122.3(12) . . ?
C15_1 C14_1 C12_1 120.3(12) . . ?
C16_1 C15_1 C14_1 118.5(13) . . ?
C16_1 C15_1 H15_1 120.8 . . ?
C14_1 C15_1 H15_1 120.8 . . ?
C17_1 C16_1 C15_1 123.4(14) . . ?
C17_1 C16_1 H16_1 118.3 . . ?
C15_1 C16_1 H16_1 118.3 . . ?
C16_1 C17_1 C18_1 118.6(13) . . ?
C16_1 C17_1 H17_1 120.7 . . ?
C18_1 C17_1 H17_1 120.7 . . ?
C19_1 C18_1 C17_1 118.0(12) . . ?
C19_1 C18_1 C20_1 121.1(12) . . ?
C17_1 C18_1 C20_1 120.8(12) . . ?
C14_1 C19_1 C18_1 124.2(13) . . ?
C14_1 C19_1 H19_1 117.9 . . ?
C18_1 C19_1 H19_1 117.9 . . ?
O3_1 C20_1 O4_1 118.4(11) . . ?
O3_1 C20_1 C18_1 122.6(12) . . ?
O4_1 C20_1 C18_1 118.5(12) . . ?
C10_1 C21_1 H21A_1 109.5 . . ?
C10_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C10_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
O1_2 Mo1_2 O1_2 177.0(4) 2_656 . ?
O1_2 Mo1_2 O3_2 91.4(3) 2_656 . ?
O1_2 Mo1_2 O3_2 88.4(3) . . ?
O1_2 Mo1_2 O3_2 88.4(3) 2_656 2_656 ?
O1_2 Mo1_2 O3_2 91.4(3) . 2_656 ?
O3_2 Mo1_2 O3_2 175.5(4) . 2_656 ?
O1_2 Mo1_2 Mo2_2 91.5(2) 2_656 . ?
O1_2 Mo1_2 Mo2_2 91.5(2) . . ?
O3_2 Mo1_2 Mo2_2 92.3(2) . . ?
O3_2 Mo1_2 Mo2_2 92.3(2) 2_656 . ?
O1_2 Mo1_2 O5_2 88.5(2) 2_656 . ?
O1_2 Mo1_2 O5_2 88.5(2) . . ?
O3_2 Mo1_2 O5_2 87.7(2) . . ?
O3_2 Mo1_2 O5_2 87.7(2) 2_656 . ?
Mo2_2 Mo1_2 O5_2 180.0 . . ?
Mo1_2 Mo2_2 O2_2 91.07(19) . . ?
Mo1_2 Mo2_2 O2_2 91.07(19) . 2_656 ?
O2_2 Mo2_2 O2_2 177.9(4) . 2_656 ?
Mo1_2 Mo2_2 O4_2 90.73(19) . 2_656 ?
O2_2 Mo2_2 O4_2 90.6(2) . 2_656 ?
O2_2 Mo2_2 O4_2 89.4(2) 2_656 2_656 ?
Mo1_2 Mo2_2 O4_2 90.7(2) . . ?
O2_2 Mo2_2 O4_2 89.4(2) . . ?
O2_2 Mo2_2 O4_2 90.6(2) 2_656 . ?
O4_2 Mo2_2 O4_2 178.5(4) 2_656 . ?
Mo1_2 Mo2_2 O6_2 180.0 . . ?
O2_2 Mo2_2 O6_2 88.93(19) . . ?
O2_2 Mo2_2 O6_2 88.93(19) 2_656 . ?
O4_2 Mo2_2 O6_2 89.27(19) 2_656 . ?
O4_2 Mo2_2 O6_2 89.27(19) . . ?
C1_2 O1_2 Mo1_2 118.9(7) . . ?
C1_2 O2_2 Mo2_2 117.4(7) . . ?
C13_2 O3_2 Mo1_2 117.7(7) . . ?
C13_2 O4_2 Mo2_2 117.5(7) . . ?
C25_2 O6_2 Mo2_2 180.0 . . ?
O1_2 C1_2 O2_2 121.0(10) . . ?
O1_2 C1_2 C2_2 118.4(11) . . ?
O2_2 C1_2 C2_2 120.5(11) . . ?
C3_2 C2_2 C7_2 121.0(12) . . ?
C3_2 C2_2 C1_2 121.9(12) . . ?
C7_2 C2_2 C1_2 116.9(11) . . ?
C2_2 C3_2 C4_2 119.5(14) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C5_2 C4_2 C3_2 120.3(14) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C6_2 C5_2 C4_2 121.1(13) . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C4_2 C5_2 H5_2 119.4 . . ?
C5_2 C6_2 C7_2 117.9(12) . . ?
C5_2 C6_2 C8_2 121.6(12) . . ?
C7_2 C6_2 C8_2 120.5(12) . . ?
C2_2 C7_2 C6_2 120.0(12) . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C9_2 C8_2 C12_2 117.0(14) . . ?
C9_2 C8_2 C6_2 122.5(12) . . ?
C12_2 C8_2 C6_2 120.5(12) . . ?
C10_2 C9_2 C8_2 122.3(15) . . ?
C10_2 C9_2 H9_2 118.8 . . ?
C8_2 C9_2 H9_2 118.8 . . ?
C9_2 C10_2 C9_2 119.1(18) 6_565 . ?
C9_2 C10_2 C11_2 120.4(9) 6_565 . ?
C9_2 C10_2 C11_2 120.4(9) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C11_2 H11A_2 109.47(3) . 6_565 ?
H11A_2 C11_2 H11A_2 140.9 . 6_565 ?
H11B_2 C11_2 H11A_2 59.2 . 6_565 ?
H11C_2 C11_2 H11A_2 53.3 . 6_565 ?
C10_2 C11_2 H11B_2 109.5(8) . 6_565 ?
H11A_2 C11_2 H11B_2 59.2 . 6_565 ?
H11B_2 C11_2 H11B_2 53.3 . 6_565 ?
H11C_2 C11_2 H11B_2 140.9 . 6_565 ?
H11A_2 C11_2 H11B_2 109.5 6_565 6_565 ?
C10_2 C11_2 H11C_2 109.5(8) . 6_565 ?
H11A_2 C11_2 H11C_2 53.3 . 6_565 ?
H11B_2 C11_2 H11C_2 140.9 . 6_565 ?
H11C_2 C11_2 H11C_2 59.2 . 6_565 ?
H11A_2 C11_2 H11C_2 109.5 6_565 6_565 ?
H11B_2 C11_2 H11C_2 109.5 6_565 6_565 ?
C8_2 C12_2 C8_2 122.2(19) . 6_565 ?
C8_2 C12_2 H12_2 118.9 . . ?
C8_2 C12_2 H12_2 118.9 6_565 . ?
O4_2 C13_2 O3_2 121.8(10) . . ?
O4_2 C13_2 C14_2 120.4(11) . . ?
O3_2 C13_2 C14_2 117.7(11) . . ?
C15_2 C14_2 C19_2 118.3(11) . . ?
C15_2 C14_2 C13_2 121.5(11) . . ?
C19_2 C14_2 C13_2 120.2(11) . . ?
C16_2 C15_2 C14_2 121.6(12) . . ?
C16_2 C15_2 H15_2 119.2 . . ?
C14_2 C15_2 H15_2 119.2 . . ?
C15_2 C16_2 C17_2 120.2(13) . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C17_2 C16_2 H16_2 119.9 . . ?
C16_2 C17_2 C18_2 119.3(13) . . ?
C16_2 C17_2 H17_2 120.3 . . ?
C18_2 C17_2 H17_2 120.3 . . ?
C19_2 C18_2 C17_2 118.7(12) . . ?
C19_2 C18_2 C20_2 119.8(12) . . ?
C17_2 C18_2 C20_2 121.5(12) . . ?
C18_2 C19_2 C14_2 121.9(12) . . ?
C18_2 C19_2 H19_2 119.1 . . ?
C14_2 C19_2 H19_2 119.1 . . ?
C24_2 C20_2 C21_2 119.9(14) . . ?
C24_2 C20_2 C18_2 120.1(12) . . ?
C21_2 C20_2 C18_2 120.0(12) . . ?
C22_2 C21_2 C20_2 118.9(14) . . ?
C22_2 C21_2 H21_2 120.6 . . ?
C20_2 C21_2 H21_2 120.6 . . ?
C21_2 C22_2 C21_2 121.6(18) 6_565 . ?
C21_2 C22_2 C23_2 119.1(9) 6_565 . ?
C21_2 C22_2 C23_2 119.1(9) . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C22_2 C23_2 H23A_2 109.47(4) . 6_565 ?
H23A_2 C23_2 H23A_2 140.8 . 6_565 ?
H23B_2 C23_2 H23A_2 60.5 . 6_565 ?
H23C_2 C23_2 H23A_2 51.9 . 6_565 ?
C22_2 C23_2 H23B_2 109.5(9) . 6_565 ?
H23A_2 C23_2 H23B_2 60.5 . 6_565 ?
H23B_2 C23_2 H23B_2 51.9 . 6_565 ?
H23C_2 C23_2 H23B_2 140.8 . 6_565 ?
H23A_2 C23_2 H23B_2 109.5 6_565 6_565 ?
C22_2 C23_2 H23C_2 109.5(8) . 6_565 ?
H23A_2 C23_2 H23C_2 51.9 . 6_565 ?
H23B_2 C23_2 H23C_2 140.8 . 6_565 ?
H23C_2 C23_2 H23C_2 60.5 . 6_565 ?
H23A_2 C23_2 H23C_2 109.5 6_565 6_565 ?
H23B_2 C23_2 H23C_2 109.5 6_565 6_565 ?
C20_2 C24_2 C20_2 120.9(18) . 6_565 ?
C20_2 C24_2 H23_2 119.6 . . ?
C20_2 C24_2 H23_2 119.6 6_565 . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.080


_chemical_properties_physical    Efflorescent,Oxygen-sensitive
