#------------------------------------------------------------------------------
#$Date: 2023-04-28 01:53:01 +0300 (Fri, 28 Apr 2023) $
#$Revision: 282891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712888.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712888
loop_
_publ_author_name
'Zhang, Zhengguo'
'Lv, Hongxiao'
'Yang, Kun'
'Zhang, Xiutang'
_publ_section_title
;
 θ-[Mo8O26]4--Based Multifunctional Hybrid Material for High Catalytic
 Performance on Cycloaddition of CO2, Esterification and Knoevenagel
 Condensation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00554B
_journal_year                    2023
_chemical_formula_moiety         'C38 H36 Cu2 N12, Mo4 O13'
_chemical_formula_sum            'C38 H36 Cu2 Mo4 N12 O13'
_chemical_formula_weight         1379.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                115.7990(10)
_cell_angle_beta                 99.6110(10)
_cell_angle_gamma                92.8070(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3387(13)
_cell_length_b                   14.7820(17)
_cell_length_c                   16.0037(19)
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    293(2)
_cell_volume                     2358.6(5)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16386
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.487
_diffrn_source_current           30.0
_diffrn_source_power             1.38
_diffrn_source_voltage           46.0
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.8570
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             8163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00554b2.cif
_cod_data_source_block           z
_cod_database_code               7712888
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.796
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 1.2375(5) 0.5840(4) 0.7314(4) 0.0782(15) Uani 1 1 d . . . . .
H1 H 1.281935 0.644483 0.743313 0.094 Uiso 1 1 calc R . . . .
C2 C 1.2493(5) 0.4967(5) 0.6539(4) 0.0805(15) Uani 1 1 d . . . . .
H2 H 1.299150 0.498342 0.613870 0.097 Uiso 1 1 calc R . . . .
C3 C 1.1845(6) 0.4064(4) 0.6375(4) 0.0801(16) Uani 1 1 d . . . . .
H3 H 1.192482 0.345619 0.587315 0.096 Uiso 1 1 calc R . . . .
C4 C 1.1102(5) 0.4079(3) 0.6952(4) 0.0663(14) Uani 1 1 d . . . . .
H4 H 1.065482 0.348132 0.684713 0.080 Uiso 1 1 calc R . . . .
C5 C 1.1005(4) 0.4983(3) 0.7699(3) 0.0535(11) Uani 1 1 d . . . . .
C6 C 1.0184(4) 0.5066(3) 0.8333(3) 0.0524(12) Uani 1 1 d . . . . .
C7 C 0.9356(4) 0.4367(3) 0.8363(4) 0.0642(14) Uani 1 1 d . . . . .
H7 H 0.918155 0.367686 0.795135 0.077 Uiso 1 1 calc R . . . .
C8 C 0.8853(4) 0.4891(3) 0.9115(4) 0.0611(13) Uani 1 1 d . . . . .
H8 H 0.826159 0.462747 0.931743 0.073 Uiso 1 1 calc R . . . .
C9 C 0.9120(4) 0.6742(3) 1.0327(3) 0.0573(12) Uani 1 1 d . . . . .
H9A H 0.987236 0.718015 1.069727 0.069 Uiso 1 1 calc R . . . .
H9B H 0.878145 0.650948 1.072880 0.069 Uiso 1 1 calc R . . . .
C10 C 0.8253(4) 0.7342(3) 1.0026(3) 0.0506(10) Uani 1 1 d . . . . .
H10A H 0.822097 0.797034 1.057684 0.061 Uiso 1 1 calc R . . . .
H10B H 0.855477 0.751576 0.957460 0.061 Uiso 1 1 calc R . . . .
C11 C 0.7004(4) 0.6777(3) 0.9586(3) 0.0596(12) Uani 1 1 d . . . . .
H11A H 0.701980 0.618654 0.899764 0.072 Uiso 1 1 calc R . . . .
H11B H 0.673266 0.654080 1.000996 0.072 Uiso 1 1 calc R . . . .
C12 C 0.5562(4) 0.8086(4) 0.9988(3) 0.0708(14) Uani 1 1 d . . . . .
H12 H 0.561626 0.825141 1.062596 0.085 Uiso 1 1 calc R . . . .
C13 C 0.4880(4) 0.8489(4) 0.9493(3) 0.0617(12) Uani 1 1 d . . . . .
H13 H 0.437742 0.898162 0.971813 0.074 Uiso 1 1 calc R . . . .
C14 C 0.5088(3) 0.8015(3) 0.8579(3) 0.0391(9) Uani 1 1 d . . . . .
C15 C 0.4623(3) 0.8117(3) 0.7725(3) 0.0373(9) Uani 1 1 d . . . . .
C16 C 0.3859(4) 0.8813(3) 0.7713(3) 0.0557(11) Uani 1 1 d . . . . .
H16 H 0.359117 0.922334 0.825734 0.067 Uiso 1 1 calc R . . . .
C17 C 0.3500(4) 0.8891(3) 0.6887(4) 0.0694(14) Uani 1 1 d . . . . .
H17 H 0.297502 0.934670 0.686268 0.083 Uiso 1 1 calc R . . . .
C18 C 0.3920(5) 0.8295(4) 0.6103(4) 0.0701(14) Uani 1 1 d . . . . .
H18 H 0.371062 0.835376 0.554330 0.084 Uiso 1 1 calc R . . . .
C19 C 0.4657(4) 0.7608(3) 0.6157(3) 0.0590(12) Uani 1 1 d . . . . .
H19 H 0.493639 0.720109 0.561803 0.071 Uiso 1 1 calc R . . . .
C20 C 1.3212(5) 0.7521(5) 1.1027(5) 0.0894(18) Uani 1 1 d . . . . .
H20 H 1.317295 0.682407 1.081606 0.107 Uiso 1 1 calc R . . . .
C21 C 1.3894(5) 0.8150(6) 1.1908(5) 0.095(2) Uani 1 1 d . U . . .
H21 H 1.432614 0.787857 1.227089 0.114 Uiso 1 1 calc R . . . .
C22 C 1.3939(5) 0.9169(6) 1.2249(4) 0.092(2) Uani 1 1 d . . . . .
H22 H 1.437798 0.960612 1.285315 0.111 Uiso 1 1 calc R . . . .
C23 C 1.3318(4) 0.9537(4) 1.1679(3) 0.0660(13) Uani 1 1 d . . . . .
H23 H 1.334059 1.023329 1.189030 0.079 Uiso 1 1 calc R . . . .
C24 C 1.2660(3) 0.8873(3) 1.0791(3) 0.0473(10) Uani 1 1 d . . . . .
C25 C 1.2048(3) 0.9196(3) 1.0118(3) 0.0419(9) Uani 1 1 d . . . . .
C26 C 1.2044(4) 1.0138(3) 1.0121(3) 0.0626(13) Uani 1 1 d . . . . .
H26 H 1.241572 1.076123 1.061125 0.075 Uiso 1 1 calc R . . . .
C27 C 1.1390(5) 0.9963(3) 0.9265(4) 0.0760(15) Uani 1 1 d . . . . .
H27 H 1.121032 1.045054 0.906158 0.091 Uiso 1 1 calc R . . . .
C28 C 1.0396(4) 0.8413(4) 0.7779(3) 0.0678(13) Uani 1 1 d . . . . .
H28A H 1.050872 0.770473 0.754502 0.081 Uiso 1 1 calc R . . . .
H28B H 1.074048 0.867481 0.739937 0.081 Uiso 1 1 calc R . . . .
C29 C 0.9084(4) 0.8484(3) 0.7651(3) 0.0528(11) Uani 1 1 d . . . . .
H29A H 0.896659 0.918777 0.785088 0.063 Uiso 1 1 calc R . . . .
H29B H 0.874312 0.825305 0.805274 0.063 Uiso 1 1 calc R . . . .
C30 C 0.8426(4) 0.7860(3) 0.6635(3) 0.0494(10) Uani 1 1 d . . . . .
H30A H 0.760220 0.801043 0.656574 0.059 Uiso 1 1 calc R . . . .
H30B H 0.881586 0.804327 0.622444 0.059 Uiso 1 1 calc R . . . .
C31 C 0.9188(4) 0.6154(4) 0.5908(3) 0.0597(12) Uani 1 1 d . . . . .
H31 H 0.982535 0.632769 0.568459 0.072 Uiso 1 1 calc R . . . .
C32 C 0.8872(4) 0.5231(3) 0.5860(3) 0.0560(11) Uani 1 1 d . . . . .
H32 H 0.924220 0.465199 0.559810 0.067 Uiso 1 1 calc R . . . .
C33 C 0.7874(3) 0.5333(3) 0.6287(2) 0.0377(9) Uani 1 1 d . . . . .
C34 C 0.7100(3) 0.4627(3) 0.6440(2) 0.0380(9) Uani 1 1 d . . . . .
C35 C 0.7299(4) 0.3651(3) 0.6232(3) 0.0515(11) Uani 1 1 d . . . . .
H35 H 0.796475 0.340595 0.598089 0.062 Uiso 1 1 calc R . . . .
C36 C 0.6521(5) 0.3039(3) 0.6395(3) 0.0649(14) Uani 1 1 d . . . . .
H36 H 0.665383 0.237791 0.625937 0.078 Uiso 1 1 calc R . . . .
C37 C 0.5559(5) 0.3409(4) 0.6754(4) 0.0682(14) Uani 1 1 d . . . . .
H37 H 0.500300 0.300149 0.685385 0.082 Uiso 1 1 calc R . . . .
C38 C 0.5414(4) 0.4403(3) 0.6973(4) 0.0641(13) Uani 1 1 d . . . . .
H38 H 0.476351 0.466069 0.724120 0.077 Uiso 1 1 calc R . . . .
Cu1 Cu 1.14463(6) 0.70656(4) 0.91241(5) 0.0781(2) Uani 1 1 d . . . . .
Cu2 Cu 0.61407(5) 0.65398(4) 0.71679(4) 0.05573(15) Uani 1 1 d . . . . .
Mo3 Mo 0.28175(3) 0.04507(2) 0.47913(2) 0.03331(9) Uani 1 1 d . . . . .
Mo1 Mo -0.02939(3) 0.11320(2) 0.48180(2) 0.02863(8) Uani 1 1 d . . . . .
Mo4 Mo 0.23110(3) 0.15562(3) 0.70877(3) 0.05032(11) Uani 1 1 d . . . . .
Mo2 Mo -0.06776(3) 0.10228(2) 0.70946(2) 0.03092(8) Uani 1 1 d . . . . .
N1 N 1.1658(4) 0.5865(3) 0.7902(3) 0.0624(10) Uani 1 1 d . . . . .
N2 N 1.0178(3) 0.5988(2) 0.9035(3) 0.0500(9) Uani 1 1 d . . . . .
N3 N 0.9368(3) 0.5868(2) 0.9516(3) 0.0523(9) Uani 1 1 d . . . . .
N4 N 0.6149(3) 0.7402(3) 0.9392(2) 0.0514(9) Uani 1 1 d . . . . .
N5 N 0.5880(3) 0.7357(2) 0.8524(2) 0.0415(8) Uani 1 1 d . . . . .
N6 N 0.4997(3) 0.7489(2) 0.6939(2) 0.0418(8) Uani 1 1 d . . . . .
N7 N 1.2595(3) 0.7859(3) 1.0450(3) 0.0609(10) Uani 1 1 d . . . . .
N8 N 1.1422(3) 0.8477(2) 0.9279(2) 0.0481(8) Uani 1 1 d . . . . .
N9 N 1.1050(3) 0.8970(3) 0.8767(2) 0.0585(10) Uani 1 1 d . . . . .
N10 N 0.8411(3) 0.6772(2) 0.6340(2) 0.0431(8) Uani 1 1 d . . . . .
N11 N 0.7615(3) 0.6286(2) 0.6588(2) 0.0371(7) Uani 1 1 d . . . . .
N12 N 0.6158(3) 0.5010(2) 0.6819(2) 0.0448(8) Uani 1 1 d . . . . .
O1 O -0.0590(2) 0.01667(19) 0.36351(17) 0.0466(7) Uani 1 1 d . . . . .
O2 O 0.1276(2) 0.14195(19) 0.52857(18) 0.0485(7) Uani 1 1 d . . . . .
O3 O -0.0779(3) 0.22021(19) 0.4819(2) 0.0578(8) Uani 1 1 d . . . . .
O4 O -0.1075(2) 0.0739(2) 0.55171(18) 0.0555(8) Uani 1 1 d . . . . .
O5 O -0.1840(2) -0.01497(16) 0.64232(16) 0.0324(5) Uani 1 1 d . . . . .
O6 O -0.0214(2) 0.09363(18) 0.81180(17) 0.0459(6) Uani 1 1 d . . . . .
O7 O -0.1550(2) 0.19622(18) 0.7383(2) 0.0509(7) Uani 1 1 d . . . . .
O8 O 0.3663(2) -0.0498(2) 0.4456(2) 0.0549(7) Uani 1 1 d . . . . .
O9 O 0.3718(2) 0.1487(2) 0.49754(19) 0.0523(7) Uani 1 1 d . . . . .
O10 O 0.2867(2) 0.0623(2) 0.60785(17) 0.0447(6) Uani 1 1 d . . . . .
O11 O 0.2737(3) 0.1225(2) 0.7970(2) 0.0646(8) Uani 1 1 d . . . . .
O12 O 0.3128(3) 0.2693(2) 0.7425(3) 0.0898(12) Uani 1 1 d . . . . .
O13 O 0.0754(2) 0.18503(17) 0.71272(17) 0.0384(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(6) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 123.0(4) . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 C6 114.4(4) . . ?
C7 C6 C5 132.9(4) . . ?
N2 C6 C5 117.2(4) . . ?
N2 C6 C7 109.9(5) . . ?
C6 C7 H7 127.0 . . ?
C8 C7 C6 106.0(4) . . ?
C8 C7 H7 127.0 . . ?
C7 C8 H8 126.3 . . ?
N3 C8 C7 107.4(4) . . ?
N3 C8 H8 126.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C10 112.2(3) . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.8(3) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C11 C10 112.3(3) . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
C13 C12 H12 126.2 . . ?
N4 C12 H12 126.2 . . ?
N4 C12 C13 107.7(4) . . ?
C12 C13 H13 127.2 . . ?
C12 C13 C14 105.6(4) . . ?
C14 C13 H13 127.2 . . ?
C13 C14 C15 132.1(3) . . ?
N5 C14 C13 110.2(3) . . ?
N5 C14 C15 117.7(3) . . ?
C16 C15 C14 122.7(4) . . ?
N6 C15 C14 115.5(3) . . ?
N6 C15 C16 121.8(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.5(4) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 118.1 . . ?
N6 C19 C18 123.8(4) . . ?
N6 C19 H19 118.1 . . ?
C21 C20 H20 118.3 . . ?
N7 C20 H20 118.3 . . ?
N7 C20 C21 123.4(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(6) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 123.4(4) . . ?
N7 C24 C23 122.6(4) . . ?
N7 C24 C25 113.9(4) . . ?
C26 C25 C24 132.5(4) . . ?
N8 C25 C24 117.9(3) . . ?
N8 C25 C26 109.3(3) . . ?
C25 C26 H26 127.0 . . ?
C27 C26 C25 106.0(4) . . ?
C27 C26 H26 127.0 . . ?
C26 C27 H27 126.1 . . ?
N9 C27 C26 107.8(4) . . ?
N9 C27 H27 126.1 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
N9 C28 H28A 108.9 . . ?
N9 C28 H28B 108.9 . . ?
N9 C28 C29 113.5(4) . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.3(4) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N10 C30 C29 111.6(3) . . ?
N10 C30 H30A 109.3 . . ?
N10 C30 H30B 109.3 . . ?
C32 C31 H31 126.1 . . ?
N10 C31 H31 126.2 . . ?
N10 C31 C32 107.7(4) . . ?
C31 C32 H32 127.2 . . ?
C31 C32 C33 105.5(4) . . ?
C33 C32 H32 127.2 . . ?
C32 C33 C34 133.0(3) . . ?
N11 C33 C32 109.6(4) . . ?
N11 C33 C34 117.3(3) . . ?
C35 C34 C33 124.1(4) . . ?
N12 C34 C33 114.5(3) . . ?
N12 C34 C35 121.4(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.9(4) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.8(4) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 118.4 . . ?
N12 C38 C37 123.3(4) . . ?
N12 C38 H38 118.4 . . ?
N1 Cu1 N7 131.69(15) . . ?
N2 Cu1 N1 79.99(16) . . ?
N2 Cu1 N7 114.78(14) . . ?
N8 Cu1 N1 123.75(15) . . ?
N8 Cu1 N2 133.98(14) . . ?
N8 Cu1 N7 80.20(13) . . ?
N5 Cu2 N6 80.52(12) . . ?
N5 Cu2 N12 111.81(12) . . ?
N6 Cu2 N12 139.78(13) . . ?
N11 Cu2 N5 133.86(12) . . ?
N11 Cu2 N6 120.04(12) . . ?
N11 Cu2 N12 79.87(12) . . ?
O2 Mo3 O4 73.90(10) . 2_556 ?
O5 Mo3 O2 80.43(9) 2_556 . ?
O5 Mo3 O4 71.40(9) 2_556 2_556 ?
O5 Mo3 O10 147.21(10) 2_556 . ?
O8 Mo3 O2 163.53(12) . . ?
O8 Mo3 O4 90.37(12) . 2_556 ?
O8 Mo3 O5 99.46(11) . 2_556 ?
O8 Mo3 O9 105.33(14) . . ?
O8 Mo3 O10 97.41(12) . . ?
O9 Mo3 O2 90.85(12) . . ?
O9 Mo3 O4 163.23(12) . 2_556 ?
O9 Mo3 O5 99.66(11) . 2_556 ?
O9 Mo3 O10 102.69(12) . . ?
O10 Mo3 O2 75.58(10) . . ?
O10 Mo3 O4 80.61(9) . 2_556 ?
O1 Mo1 O4 109.61(13) . . ?
O2 Mo1 O1 110.09(11) . . ?
O2 Mo1 O4 111.42(12) . . ?
O3 Mo1 O1 108.59(13) . . ?
O3 Mo1 O2 107.04(13) . . ?
O3 Mo1 O4 110.02(14) . . ?
O10 Mo4 O13 127.91(11) . . ?
O11 Mo4 O10 104.27(12) . . ?
O11 Mo4 O12 106.41(18) . . ?
O11 Mo4 O13 106.21(12) . . ?
O12 Mo4 O10 106.71(15) . . ?
O12 Mo4 O13 103.81(13) . . ?
O4 Mo2 O1 75.20(10) . 2_556 ?
O5 Mo2 O1 80.79(9) . 2_556 ?
O5 Mo2 O4 73.80(9) . . ?
O5 Mo2 O13 149.04(10) . . ?
O6 Mo2 O1 89.72(11) . 2_556 ?
O6 Mo2 O4 164.37(12) . . ?
O6 Mo2 O5 100.13(11) . . ?
O6 Mo2 O13 99.63(11) . . ?
O7 Mo2 O1 164.55(12) . 2_556 ?
O7 Mo2 O4 90.92(12) . . ?
O7 Mo2 O5 102.15(11) . . ?
O7 Mo2 O6 104.52(13) . . ?
O7 Mo2 O13 95.67(11) . . ?
O13 Mo2 O1 75.71(9) . 2_556 ?
O13 Mo2 O4 80.86(9) . . ?
C1 N1 C5 116.8(4) . . ?
C1 N1 Cu1 128.9(3) . . ?
C5 N1 Cu1 114.3(3) . . ?
C6 N2 Cu1 113.6(3) . . ?
C6 N2 N3 106.0(3) . . ?
N3 N2 Cu1 140.0(3) . . ?
C8 N3 C9 129.1(4) . . ?
N2 N3 C8 110.6(4) . . ?
N2 N3 C9 120.2(3) . . ?
C12 N4 C11 128.9(4) . . ?
N5 N4 C11 120.2(3) . . ?
N5 N4 C12 110.9(3) . . ?
C14 N5 Cu2 112.7(2) . . ?
C14 N5 N4 105.6(3) . . ?
N4 N5 Cu2 141.3(2) . . ?
C15 N6 Cu2 113.4(2) . . ?
C19 N6 C15 117.2(3) . . ?
C19 N6 Cu2 129.3(3) . . ?
C20 N7 C24 116.2(4) . . ?
C20 N7 Cu1 130.5(4) . . ?
C24 N7 Cu1 113.2(3) . . ?
C25 N8 Cu1 114.3(2) . . ?
C25 N8 N9 105.6(3) . . ?
N9 N8 Cu1 139.8(3) . . ?
C27 N9 C28 127.7(4) . . ?
C27 N9 N8 111.3(4) . . ?
N8 N9 C28 120.9(3) . . ?
C31 N10 C30 129.1(3) . . ?
N11 N10 C30 119.7(3) . . ?
N11 N10 C31 110.8(3) . . ?
C33 N11 Cu2 114.4(2) . . ?
N10 N11 C33 106.3(3) . . ?
N10 N11 Cu2 139.1(2) . . ?
C34 N12 Cu2 113.7(2) . . ?
C38 N12 C34 117.5(3) . . ?
C38 N12 Cu2 128.6(3) . . ?
Mo1 O1 Mo2 127.33(12) . 2_556 ?
Mo1 O2 Mo3 129.64(12) . . ?
Mo1 O4 Mo3 136.01(13) . 2_556 ?
Mo1 O4 Mo2 134.61(13) . . ?
Mo2 O4 Mo3 88.98(8) . 2_556 ?
Mo2 O5 Mo3 121.50(11) . 2_556 ?
Mo4 O10 Mo3 132.53(13) . . ?
Mo4 O13 Mo2 129.55(12) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.378(7) . ?
C1 N1 1.332(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.344(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C6 1.459(6) . ?
C5 N1 1.345(5) . ?
C6 C7 1.385(6) . ?
C6 N2 1.337(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(6) . ?
C8 H8 0.9300 . ?
C8 N3 1.350(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(5) . ?
C9 N3 1.460(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.497(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N4 1.458(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(6) . ?
C12 N4 1.347(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C14 C15 1.454(5) . ?
C14 N5 1.341(4) . ?
C15 C16 1.382(5) . ?
C15 N6 1.351(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(6) . ?
C19 H19 0.9300 . ?
C19 N6 1.335(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(8) . ?
C20 N7 1.346(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.355(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(6) . ?
C24 C25 1.449(5) . ?
C24 N7 1.347(5) . ?
C25 C26 1.391(5) . ?
C25 N8 1.343(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.351(6) . ?
C27 H27 0.9300 . ?
C27 N9 1.327(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.482(6) . ?
C28 N9 1.463(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.508(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 N10 1.463(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(6) . ?
C31 N10 1.350(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(5) . ?
C33 C34 1.457(5) . ?
C33 N11 1.341(4) . ?
C34 C35 1.372(5) . ?
C34 N12 1.343(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.367(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.347(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(6) . ?
C38 H38 0.9300 . ?
C38 N12 1.329(5) . ?
Cu1 N1 2.052(4) . ?
Cu1 N2 2.034(4) . ?
Cu1 N7 2.082(4) . ?
Cu1 N8 1.994(3) . ?
Cu2 N5 2.055(3) . ?
Cu2 N6 2.062(3) . ?
Cu2 N11 2.018(3) . ?
Cu2 N12 2.082(3) . ?
Mo3 O2 2.335(2) . ?
Mo3 O4 2.413(2) 2_556 ?
Mo3 O5 1.919(2) 2_556 ?
Mo3 O8 1.680(3) . ?
Mo3 O9 1.682(2) . ?
Mo3 O10 1.953(2) . ?
Mo1 O1 1.767(2) . ?
Mo1 O2 1.765(2) . ?
Mo1 O3 1.699(2) . ?
Mo1 O4 1.794(2) . ?
Mo4 O10 1.843(3) . ?
Mo4 O11 1.692(3) . ?
Mo4 O12 1.693(3) . ?
Mo4 O13 1.844(2) . ?
Mo2 O1 2.355(2) 2_556 ?
Mo2 O4 2.331(2) . ?
Mo2 O5 1.892(2) . ?
Mo2 O6 1.696(2) . ?
Mo2 O7 1.688(2) . ?
Mo2 O13 1.964(2) . ?
N2 N3 1.343(5) . ?
N4 N5 1.343(4) . ?
N8 N9 1.346(4) . ?
N10 N11 1.339(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.208 0.667 0.593 8.0 0.0 ?
2 0.500 0.500 0.000 127.4 22.2 ?
3 0.500 0.500 0.500 30.2 0.0 ?
4 0.792 0.333 0.407 8.0 0.0 ?
