# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_c222_a
_database_code_depnum_ccdc_archive 'CCDC 1532967'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NJFU-3
_chemical_name_common            NJFU-3
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H36 Cu6 O33 '
_chemical_formula_sum            'C69 H36 Cu6 O33 '
_chemical_formula_weight         1774.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   24.742(3)
_cell_length_b                   33.475(3)
_cell_length_c                   18.4621(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15291(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.00

_exptl_crystal_description       pyramid-shaped
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19534
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19534
_reflns_number_gt                12328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999


_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion 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)+(0.1135P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18616
_refine_ls_number_parameters     515
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.003 -0.015 10132 2326 ' '


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 0.0000 0.06063(2) 0.23288(5) 0.03633(19) Uani 1 2 d S T P . .
Cu2 Cu 0.21502(3) 0.27176(2) 0.43366(3) 0.04131(15) Uani 1 1 d . . . . .
Cu3 Cu 0.29441(3) 0.23715(2) 0.50733(3) 0.04235(15) Uani 1 1 d . . . . .
Cu4 Cu 0.0000 0.13972(2) 0.22686(7) 0.0476(2) Uani 1 2 d S T P . .
O3 O 0.32214(16) 0.29120(10) 0.5160(2) 0.0521(10) Uani 1 1 d . . . . .
O7 O 0.05646(15) 0.07006(9) 0.3066(2) 0.0448(9) Uani 1 1 d . . . . .
O1 O 0.44367(15) 0.43534(9) 0.6574(2) 0.0423(9) Uani 1 1 d . . . . .
O12 O 0.2383(2) 0.23934(13) 0.8517(2) 0.0627(13) Uani 1 1 d . . . . .
O4 O 0.25473(17) 0.31989(10) 0.4530(2) 0.0529(11) Uani 1 1 d . . . . .
O10 O 0.18083(18) 0.27672(12) 0.5272(2) 0.0574(11) Uani 1 1 d . . . . .
O11 O 0.17141(18) 0.26955(11) 0.91082(19) 0.0554(11) Uani 1 1 d . . . . .
O9 O 0.2481(2) 0.24747(13) 0.5899(2) 0.0599(12) Uani 1 1 d . . . . .
O17 O 0.0000 -0.00350(14) 0.2424(3) 0.0625(18) Uani 1 2 d S T P . .
O5 O 0.25216(19) 0.18815(11) 0.4855(2) 0.0657(13) Uani 1 1 d . . . . .
O6 O 0.18658(19) 0.21760(9) 0.4247(2) 0.0634(12) Uani 1 1 d . . . . .
O8 O 0.0560(2) 0.13660(10) 0.2977(3) 0.0803(15) Uani 1 1 d . . . . .
C16 C 0.1879(2) 0.14734(13) 0.4352(3) 0.0453(13) Uani 1 1 d . . . . .
C21 C 0.1409(2) 0.14367(13) 0.3902(3) 0.0462(14) Uani 1 1 d . . . . .
H21 H 0.1240 0.1665 0.3727 0.055 Uiso 1 1 calc R U . . .
O2 O 0.4462(2) 0.36903(11) 0.6492(3) 0.0867(16) Uani 1 1 d . . . . .
O14 O 0.1534(2) 0.30570(19) 0.3812(3) 0.0957(18) Uani 1 1 d . . . . .
C6 C 0.2915(2) 0.39618(14) 0.4947(3) 0.0439(14) Uani 1 1 d . . . . .
H6 H 0.2612 0.3941 0.4652 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1210(3) 0.10696(14) 0.3729(3) 0.0486(15) Uani 1 1 d . . . . .
C18 C 0.1934(2) 0.07511(13) 0.4379(3) 0.0394(12) Uani 1 1 d . . . . .
C7 C 0.3073(2) 0.43346(14) 0.5187(3) 0.0490(14) Uani 1 1 d . . . . .
C2 C 0.3810(2) 0.40116(13) 0.5843(3) 0.0418(13) Uani 1 1 d . . . . .
C5 C 0.2970(2) 0.32098(12) 0.4946(2) 0.0334(11) Uani 1 1 d . . . . .
C32 C 0.0000 0.3110(2) 0.7287(4) 0.0494(19) Uani 1 2 d S T P . .
H32 H 0.0000 0.2869 0.7538 0.059 Uiso 1 2 calc R U P . .
C4 C 0.3190(2) 0.36215(14) 0.5132(3) 0.0452(13) Uani 1 1 d . . . . .
C24 C 0.1738(3) 0.27492(15) 0.6535(3) 0.0505(15) Uani 1 1 d . . . . .
C29 C 0.0477(3) 0.32846(17) 0.7106(4) 0.0608(18) Uani 1 1 d . . . . .
C15 C 0.2116(2) 0.19058(14) 0.4479(2) 0.0395(12) Uani 1 1 d . . . . .
C26 C 0.1011(2) 0.30688(14) 0.7165(3) 0.0498(14) Uani 1 1 d . . . . .
C17 C 0.2147(2) 0.11356(15) 0.4589(3) 0.0433(13) Uani 1 1 d . . . . .
H17 H 0.2454 0.1155 0.4876 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4257(2) 0.40135(14) 0.6341(3) 0.0475(14) Uani 1 1 d . . . . .
C33 C 0.1947(3) 0.25859(16) 0.8558(3) 0.0505(14) Uani 1 1 d . . . . .
O16 O 0.0000 0.20353(17) 0.2150(4) 0.123(4) Uani 1 2 d S T P . .
C12 C 0.2174(2) 0.53948(16) 0.4645(4) 0.0519(16) Uani 1 1 d . . . . .
H12 H 0.1970 0.5619 0.4528 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2053(3) 0.26538(14) 0.5873(3) 0.0470(15) Uani 1 1 d . . . . .
C25 C 0.1267(3) 0.29643(16) 0.6531(3) 0.0513(15) Uani 1 1 d . . . . .
H25 H 0.1117 0.3041 0.6090 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1960(2) 0.26095(14) 0.7196(3) 0.0509(14) Uani 1 1 d . . . . .
H28 H 0.2278 0.2461 0.7201 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0744(3) 0.10391(15) 0.3220(4) 0.0573(17) Uani 1 1 d . . . . .
C9 C 0.2773(2) 0.46896(14) 0.4993(4) 0.0564(16) Uani 1 1 d . . . . .
C8 C 0.3536(2) 0.43540(13) 0.5646(3) 0.0423(13) Uani 1 1 d . . . . .
H8 H 0.3655 0.4601 0.5815 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1686(2) 0.27011(13) 0.7844(2) 0.0405(13) Uani 1 1 d . . . . .
C3 C 0.3639(3) 0.36371(14) 0.5585(3) 0.0551(16) Uani 1 1 d . . . . .
H3 H 0.3822 0.3405 0.5714 0.066 Uiso 1 1 calc R U . . .
O15 O 0.3558(3) 0.2066(3) 0.5653(4) 0.158(3) Uani 1 1 d . . . . .
C30 C 0.0459(4) 0.3689(2) 0.6761(4) 0.090(3) Uani 1 1 d . . . . .
H30 H 0.0786 0.3809 0.6642 0.108 Uiso 1 1 calc R U . . .
C31 C 0.0000 0.3890(3) 0.6613(8) 0.104(4) Uani 1 2 d S T P . .
C27 C 0.1226(3) 0.29239(16) 0.7836(3) 0.0524(15) Uani 1 1 d . . . . .
H27 H 0.1050 0.2982 0.8268 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3034(2) 0.50435(13) 0.4833(2) 0.0370(11) Uani 1 1 d . . . . .
H14 H 0.3409 0.5049 0.4879 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2777(2) 0.53938(18) 0.4607(3) 0.0487(14) Uani 1 1 d . . . . .
C10 C 0.2228(3) 0.4702(2) 0.5006(5) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.2040 0.4470 0.5118 0.104 Uiso 1 1 calc R U . . .
C19 C 0.1482(2) 0.07237(13) 0.3970(3) 0.0432(13) Uani 1 1 d . . . . .
H19 H 0.1348 0.0473 0.3846 0.052 Uiso 1 1 calc R U . . .
O21 O 0.0000 0.4216(2) 0.6344(6) 0.116(3) Uani 1 2 d S T P . .
C11 C 0.1941(3) 0.5043(2) 0.4862(7) 0.097(3) Uani 1 1 d . U . . .
O20 O 0.1370(2) 0.5062(2) 0.4780(8) 0.213(5) Uani 1 1 d D U . . .
C35A C 0.1023(7) 0.4698(5) 0.4728(17) 0.172(10) Uani 0.5 1 d D U P A 1
H35AA H 0.1128 0.4511 0.5095 0.258 Uiso 0.5 1 calc R U P A 1
H35AB H 0.1067 0.4579 0.4259 0.258 Uiso 0.5 1 calc R U P A 1
H35AC H 0.0652 0.4772 0.4796 0.258 Uiso 0.5 1 calc R U P A 1
C35B C 0.1106(6) 0.4744(5) 0.5250(12) 0.133(6) Uani 0.5 1 d D U P A 2
H35BA H 0.0721 0.4760 0.5201 0.200 Uiso 0.5 1 calc R U P A 2
H35BB H 0.1204 0.4786 0.5747 0.200 Uiso 0.5 1 calc R U P A 2
H35BC H 0.1227 0.4484 0.5099 0.200 Uiso 0.5 1 calc R U P A 2
C36 C 0.0592(12) 0.4454(8) 0.6296(13) 0.194(11) Uani 0.5 1 d . . P . .
H36A H 0.0532 0.4737 0.6320 0.291 Uiso 0.5 1 calc R U P . .
H36B H 0.0767 0.4389 0.5848 0.291 Uiso 0.5 1 calc R U P . .
H36C H 0.0817 0.4373 0.6694 0.291 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
Cu1 O1 1.976(4) 7_454 ?
Cu1 O1 1.976(4) 6_554 ?
Cu1 O7 1.976(4) 4 ?
Cu1 O7 1.976(4) . ?
Cu1 O17 2.154(5) . ?
Cu1 Cu4 2.6500(9) . ?
Cu2 O4 1.921(4) . ?
Cu2 O10 1.930(4) . ?
Cu2 O12 1.939(4) 6_554 ?
Cu2 O6 1.952(3) . ?
Cu2 O14 2.133(5) . ?
Cu2 Cu3 2.6553(9) . ?
Cu3 O9 1.938(4) . ?
Cu3 O3 1.942(3) . ?
Cu3 O11 1.985(4) 6_554 ?
Cu3 O5 1.986(4) . ?
Cu3 O15 2.121(6) . ?
Cu4 O8 1.909(5) 4 ?
Cu4 O8 1.909(5) . ?
Cu4 O2 1.977(5) 7_454 ?
Cu4 O2 1.977(5) 6_554 ?
Cu4 O16 2.147(6) . ?
O3 C5 1.240(6) . ?
O7 C22 1.249(6) . ?
O1 C1 1.295(6) . ?
O1 Cu1 1.976(4) 6 ?
O12 C33 1.259(7) . ?
O12 Cu2 1.939(4) 6 ?
O4 C5 1.298(6) . ?
O10 C23 1.319(7) . ?
O11 C33 1.224(7) . ?
O11 Cu3 1.985(4) 6 ?
O9 C23 1.219(7) . ?
O5 C15 1.223(6) . ?
O6 C15 1.177(6) . ?
O8 C22 1.266(7) . ?
C16 C17 1.382(7) . ?
C16 C21 1.434(8) . ?
C16 C15 1.579(6) . ?
C21 C20 1.362(7) . ?
C21 H21 0.9300 . ?
O2 C1 1.228(6) . ?
O2 Cu4 1.977(5) 6 ?
C6 C4 1.370(7) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9300 . ?
C20 C19 1.411(7) . ?
C20 C22 1.491(9) . ?
C18 C19 1.354(7) . ?
C18 C17 1.443(7) . ?
C18 C13 1.456(8) 8_545 ?
C7 C8 1.428(8) . ?
C7 C9 1.446(8) . ?
C2 C8 1.380(7) . ?
C2 C3 1.407(7) . ?
C2 C1 1.439(8) . ?
C5 C4 1.521(6) . ?
C32 C29 1.358(7) . ?
C32 C29 1.358(7) 4 ?
C32 H32 0.9300 . ?
C4 C3 1.390(8) . ?
C24 C25 1.371(9) . ?
C24 C28 1.416(8) . ?
C24 C23 1.484(8) . ?
C29 C30 1.496(9) . ?
C29 C26 1.510(8) . ?
C26 C25 1.377(8) . ?
C26 C27 1.433(7) . ?
C17 H17 0.9300 . ?
C33 C34 1.518(7) . ?
C12 C11 1.372(10) . ?
C12 C13 1.493(8) . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C28 C34 1.411(8) . ?
C28 H28 0.9300 . ?
C9 C10 1.349(9) . ?
C9 C14 1.381(7) . ?
C8 H8 0.9300 . ?
C34 C27 1.361(8) . ?
C3 H3 0.9300 . ?
C30 C31 1.348(11) . ?
C30 H30 0.9300 . ?
C31 O21 1.199(13) . ?
C31 C30 1.348(11) 4 ?
C27 H27 0.9300 . ?
C14 C13 1.398(7) . ?
C14 H14 0.9300 . ?
C13 C18 1.456(8) 8 ?
C10 C11 1.369(10) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
O21 C36 1.67(3) . ?
O21 C36 1.67(3) 4 ?
C11 O20 1.422(8) . ?
O20 C35A 1.493(17) . ?
O20 C35B 1.522(19) . ?
C35A H35AA 0.9600 . ?
C35A H35AB 0.9600 . ?
C35A H35AC 0.9600 . ?
C35B H35BA 0.9600 . ?
C35B H35BB 0.9600 . ?
C35B H35BC 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 89.7(2) 7_454 6_554 ?
O1 Cu1 O7 88.67(15) 7_454 4 ?
O1 Cu1 O7 166.88(12) 6_554 4 ?
O1 Cu1 O7 166.88(12) 7_454 . ?
O1 Cu1 O7 88.67(15) 6_554 . ?
O7 Cu1 O7 90.0(2) 4 . ?
O1 Cu1 O17 97.21(12) 7_454 . ?
O1 Cu1 O17 97.21(12) 6_554 . ?
O7 Cu1 O17 95.92(12) 4 . ?
O7 Cu1 O17 95.91(12) . . ?
O1 Cu1 Cu4 84.39(9) 7_454 . ?
O1 Cu1 Cu4 84.39(9) 6_554 . ?
O7 Cu1 Cu4 82.49(9) 4 . ?
O7 Cu1 Cu4 82.49(9) . . ?
O17 Cu1 Cu4 177.73(13) . . ?
O4 Cu2 O10 89.16(17) . . ?
O4 Cu2 O12 90.07(18) . 6_554 ?
O10 Cu2 O12 167.28(19) . 6_554 ?
O4 Cu2 O6 168.34(18) . . ?
O10 Cu2 O6 89.86(19) . . ?
O12 Cu2 O6 88.33(19) 6_554 . ?
O4 Cu2 O14 90.2(2) . . ?
O10 Cu2 O14 92.70(19) . . ?
O12 Cu2 O14 100.0(2) 6_554 . ?
O6 Cu2 O14 101.5(2) . . ?
O4 Cu2 Cu3 83.81(12) . . ?
O10 Cu2 Cu3 84.47(13) . . ?
O12 Cu2 Cu3 82.83(14) 6_554 . ?
O6 Cu2 Cu3 84.52(13) . . ?
O14 Cu2 Cu3 173.40(17) . . ?
O9 Cu3 O3 88.75(18) . . ?
O9 Cu3 O11 167.98(19) . 6_554 ?
O3 Cu3 O11 91.62(16) . 6_554 ?
O9 Cu3 O5 89.73(19) . . ?
O3 Cu3 O5 166.45(17) . . ?
O11 Cu3 O5 87.09(18) 6_554 . ?
O9 Cu3 O15 96.5(3) . . ?
O3 Cu3 O15 98.9(3) . . ?
O11 Cu3 O15 95.3(2) 6_554 . ?
O5 Cu3 O15 94.7(3) . . ?
O9 Cu3 Cu2 83.55(14) . . ?
O3 Cu3 Cu2 84.08(11) . . ?
O11 Cu3 Cu2 84.53(12) 6_554 . ?
O5 Cu3 Cu2 82.37(13) . . ?
O15 Cu3 Cu2 177.0(2) . . ?
O8 Cu4 O8 93.1(3) 4 . ?
O8 Cu4 O2 90.0(2) 4 7_454 ?
O8 Cu4 O2 167.74(16) . 7_454 ?
O8 Cu4 O2 167.75(16) 4 6_554 ?
O8 Cu4 O2 90.0(2) . 6_554 ?
O2 Cu4 O2 84.5(3) 7_454 6_554 ?
O8 Cu4 O16 97.13(17) 4 . ?
O8 Cu4 O16 97.13(17) . . ?
O2 Cu4 O16 94.23(19) 7_454 . ?
O2 Cu4 O16 94.23(19) 6_554 . ?
O8 Cu4 Cu1 85.22(10) 4 . ?
O8 Cu4 Cu1 85.22(10) . . ?
O2 Cu4 Cu1 83.25(11) 7_454 . ?
O2 Cu4 Cu1 83.25(11) 6_554 . ?
O16 Cu4 Cu1 176.6(2) . . ?
C5 O3 Cu3 123.1(3) . . ?
C22 O7 Cu1 123.5(4) . . ?
C1 O1 Cu1 122.4(3) . 6 ?
C33 O12 Cu2 124.2(4) . 6 ?
C5 O4 Cu2 123.1(3) . . ?
C23 O10 Cu2 121.8(4) . . ?
C33 O11 Cu3 120.7(4) . 6 ?
C23 O9 Cu3 124.8(4) . . ?
C15 O5 Cu3 119.5(3) . . ?
C15 O6 Cu2 119.6(4) . . ?
C22 O8 Cu4 123.3(4) . . ?
C17 C16 C21 120.1(4) . . ?
C17 C16 C15 121.7(5) . . ?
C21 C16 C15 117.7(4) . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C1 O2 Cu4 125.0(4) . 6 ?
C4 C6 C7 122.1(5) . . ?
C4 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 C22 119.3(5) . . ?
C19 C20 C22 120.7(4) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 C13 120.8(4) . 8_545 ?
C17 C18 C13 118.4(5) . 8_545 ?
C6 C7 C8 117.3(5) . . ?
C6 C7 C9 121.2(6) . . ?
C8 C7 C9 121.4(5) . . ?
C8 C2 C3 120.2(5) . . ?
C8 C2 C1 122.8(4) . . ?
C3 C2 C1 116.9(5) . . ?
O3 C5 O4 124.7(4) . . ?
O3 C5 C4 118.5(4) . . ?
O4 C5 C4 116.6(4) . . ?
C29 C32 C29 120.6(7) . 4 ?
C29 C32 H32 119.7 . . ?
C29 C32 H32 119.7 4 . ?
C6 C4 C3 121.0(5) . . ?
C6 C4 C5 121.3(5) . . ?
C3 C4 C5 117.1(4) . . ?
C25 C24 C28 120.6(5) . . ?
C25 C24 C23 123.6(5) . . ?
C28 C24 C23 115.8(5) . . ?
C32 C29 C30 117.9(6) . . ?
C32 C29 C26 122.5(5) . . ?
C30 C29 C26 119.3(6) . . ?
O6 C15 O5 133.6(5) . . ?
O6 C15 C16 117.1(4) . . ?
O5 C15 C16 109.1(4) . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 C29 117.6(5) . . ?
C27 C26 C29 123.3(5) . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
O2 C1 O1 123.9(5) . . ?
O2 C1 C2 117.3(5) . . ?
O1 C1 C2 118.7(4) . . ?
O11 C33 O12 127.3(5) . . ?
O11 C33 C34 116.4(5) . . ?
O12 C33 C34 116.3(5) . . ?
C11 C12 C13 115.5(5) . . ?
C11 C12 H12 122.2 . . ?
C13 C12 H12 122.2 . . ?
O9 C23 O10 125.0(5) . . ?
O9 C23 C24 121.9(5) . . ?
O10 C23 C24 113.0(5) . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C34 C28 C24 118.2(5) . . ?
C34 C28 H28 120.9 . . ?
C24 C28 H28 120.9 . . ?
O7 C22 O8 125.2(6) . . ?
O7 C22 C20 118.7(5) . . ?
O8 C22 C20 116.1(5) . . ?
C10 C9 C14 116.4(5) . . ?
C10 C9 C7 122.3(5) . . ?
C14 C9 C7 121.2(5) . . ?
C2 C8 C7 120.8(4) . . ?
C2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C27 C34 C28 120.8(5) . . ?
C27 C34 C33 120.3(5) . . ?
C28 C34 C33 118.5(5) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C31 C30 C29 124.2(8) . . ?
C31 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
O21 C31 C30 122.6(5) . 4 ?
O21 C31 C30 122.6(5) . . ?
C30 C31 C30 114.8(10) 4 . ?
C34 C27 C26 120.4(5) . . ?
C34 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C9 C14 C13 124.7(5) . . ?
C9 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C14 C13 C18 123.5(5) . 8 ?
C14 C13 C12 116.3(5) . . ?
C18 C13 C12 120.1(5) 8 . ?
C9 C10 C11 122.8(6) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C31 O21 C36 117.2(9) . . ?
C31 O21 C36 117.2(9) . 4 ?
C36 O21 C36 122.5(18) . 4 ?
C10 C11 C12 123.6(6) . . ?
C10 C11 O20 125.0(7) . . ?
C12 C11 O20 110.3(7) . . ?
C11 O20 C35A 122.7(10) . . ?
C11 O20 C35B 109.5(10) . . ?
O20 C35A H35AA 109.5 . . ?
O20 C35A H35AB 109.5 . . ?
H35AA C35A H35AB 109.5 . . ?
O20 C35A H35AC 109.5 . . ?
H35AA C35A H35AC 109.5 . . ?
H35AB C35A H35AC 109.5 . . ?
O20 C35B H35BA 109.5 . . ?
O20 C35B H35BB 109.5 . . ?
H35BA C35B H35BB 109.5 . . ?
O20 C35B H35BC 109.5 . . ?
H35BA C35B H35BC 109.5 . . ?
H35BB C35B H35BC 109.5 . . ?
O21 C36 H36A 109.5 . . ?
O21 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O21 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 'solvothermal reaction'
_chemical_properties_physical    ', Moisture-sensitive'
_exptl_crystal_preparation       ', Gases adsorption properties'
