#------------------------------------------------------------------------------
#$Date: 2017-07-25 10:43:08 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228751.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_7228751
loop_
_publ_author_name
'Gong, Chunhua'
'Zeng, Xianghua'
'Xin, Li'
'Zhang, Junyong'
'Xie, Jingli'
_publ_section_title
;
 Construction of 3D metal--organic frameworks bearing
 heteropolyoxometalate units and multi-azole molecules and exploration of
 their photocatalytic activities
;
_journal_issue                   59
_journal_name_full               'RSC Adv.'
_journal_page_first              36860
_journal_paper_doi               10.1039/C7RA05210C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C36 H30 Cr Cu5 Mo6 N28 O31'
_chemical_formula_sum            'C36 H30 Cr Cu5 Mo6 N28 O31'
_chemical_formula_weight         2296.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-06
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                107.916(4)
_cell_angle_beta                 103.921(3)
_cell_angle_gamma                112.783(4)
_cell_formula_units_Z            1
_cell_length_a                   12.8771(6)
_cell_length_b                   13.4775(6)
_cell_length_c                   13.5993(5)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3360
_cell_measurement_theta_min      3.0450
_cell_volume                     1888.45(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00   80.45   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000  -60.0000 77


#__ type_ start__ end____ width___ exp.time_
  2 omega    8.00   44.55   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013   77.0000 -150.0000 43


#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   82.30   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000   90.0000 78


#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   64.25   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000   30.0000 85


#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   35.75   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000  -90.0000 55


#__ type_ start__ end____ width___ exp.time_
  6 omega  -41.00   51.65   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013   77.0000  150.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0353385000
_diffrn_orient_matrix_UB_12      -0.0082453000
_diffrn_orient_matrix_UB_13      -0.0536600000
_diffrn_orient_matrix_UB_21      -0.0530591000
_diffrn_orient_matrix_UB_22      -0.0461603000
_diffrn_orient_matrix_UB_23      -0.0023319000
_diffrn_orient_matrix_UB_31      -0.0150511000
_diffrn_orient_matrix_UB_32      0.0433255000
_diffrn_orient_matrix_UB_33      0.0269654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.798
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.825
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0317
_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)+(0.0393P)²+4.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5836
_reflns_number_total             6634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra05210c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1888.46(15)
_cod_database_code               7228751
_chemical_oxdiff_formula         'Cu1 C9 N7 H9 Cr1 Mo6 O23'
_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.
;
_exptl_absorpt_special_details   block
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.5) H2WA(0.5) H2WB(0.5)
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_shelx_shelxl_version_number     2014/7
_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
C1 C 0.6203(4) 0.7849(4) 0.1672(3) 0.0165(8) Uani 1 1 d . . .
C2 C 0.4628(4) 1.1840(3) -0.1041(3) 0.0168(8) Uani 1 1 d . . .
C3 C 0.4669(4) 1.1908(4) 0.0002(3) 0.0208(9) Uani 1 1 d . . .
H3 H 0.4168 1.2136 0.0290 0.025 Uiso 1 1 calc R . .
C4 C 0.5450(4) 1.1640(4) 0.0624(3) 0.0233(9) Uani 1 1 d . . .
H4 H 0.5482 1.1693 0.1329 0.028 Uiso 1 1 calc R . .
C5 C 0.6184(4) 1.1294(4) 0.0182(3) 0.0186(9) Uani 1 1 d . . .
C6 C 0.6134(4) 1.1193(4) -0.0866(4) 0.0265(10) Uani 1 1 d . . .
H6 H 0.6616 1.0939 -0.1163 0.032 Uiso 1 1 calc R . .
C7 C 0.5355(4) 1.1478(4) -0.1479(4) 0.0267(10) Uani 1 1 d . . .
H7 H 0.5323 1.1423 -0.2185 0.032 Uiso 1 1 calc R . .
C8 C 0.7082(4) 1.0985(4) 0.1816(3) 0.0183(9) Uani 1 1 d . . .
H8 H 0.6614 1.1132 0.2205 0.022 Uiso 1 1 calc R . .
C9 C 0.8340(5) 1.0566(5) 0.1326(4) 0.0345(12) Uani 1 1 d . . .
H9 H 0.8948 1.0355 0.1336 0.041 Uiso 1 1 calc R . .
C10 C 1.0520(4) 1.3224(4) 0.4215(4) 0.0194(9) Uani 1 1 d . . .
C11 C 0.9852(4) 1.3595(4) 0.3493(4) 0.0209(9) Uani 1 1 d . . .
C12 C 1.0249(5) 1.3888(5) 0.2715(5) 0.0383(13) Uani 1 1 d . . .
H12 H 1.0946 1.3866 0.2655 0.046 Uiso 1 1 calc R . .
C13 C 0.9612(5) 1.4215(5) 0.2020(5) 0.0399(13) Uani 1 1 d . . .
H13 H 0.9881 1.4415 0.1497 0.048 Uiso 1 1 calc R . .
C14 C 0.8580(4) 1.4242(4) 0.2107(4) 0.0213(9) Uani 1 1 d . . .
C15 C 0.8208(4) 1.4009(4) 0.2919(4) 0.0229(9) Uani 1 1 d . . .
H15 H 0.7537 1.4072 0.3004 0.027 Uiso 1 1 calc R . .
C16 C 0.8851(4) 1.3680(4) 0.3610(4) 0.0233(9) Uani 1 1 d . . .
H16 H 0.8603 1.3516 0.4157 0.028 Uiso 1 1 calc R . .
C17 C 0.7235(4) 1.4745(5) -0.0093(4) 0.0311(11) Uani 1 1 d . . .
H17 H 0.7161 1.4846 -0.0747 0.037 Uiso 1 1 calc R . .
C18 C 0.6864(4) 1.4576(4) 0.1292(3) 0.0198(9) Uani 1 1 d . . .
H18 H 0.6514 1.4526 0.1811 0.024 Uiso 1 1 calc R . .
Cr1 Cr 0.5000 0.5000 0.5000 0.01217(19) Uani 1 2 d S T P
Cu1 Cu 0.5000 0.5000 0.0000 0.01437(15) Uani 1 2 d S T P
Cu2 Cu 0.93332(5) 0.87325(4) 0.40447(4) 0.01945(13) Uani 1 1 d . . .
Cu3 Cu 0.84097(4) 1.05344(4) 0.35501(4) 0.01812(12) Uani 1 1 d . . .
Mo1 Mo 0.39191(3) 0.39003(3) 0.21862(3) 0.01699(10) Uani 1 1 d . . .
Mo2 Mo 0.48932(3) 0.24829(3) 0.34512(3) 0.01837(10) Uani 1 1 d . . .
Mo3 Mo 0.40508(3) 0.64510(3) 0.37341(3) 0.01982(10) Uani 1 1 d . . .
N1 N 0.6090(3) 0.6750(3) 0.1353(3) 0.0188(7) Uani 1 1 d . . .
N2 N 0.7003(3) 0.6862(3) 0.2178(3) 0.0225(8) Uani 1 1 d . . .
N3 N 0.7633(3) 0.7971(3) 0.2944(3) 0.0222(8) Uani 1 1 d . . .
N4 N 0.7168(3) 0.8635(3) 0.2658(3) 0.0193(8) Uani 1 1 d . . .
N5 N 0.6994(3) 1.1031(3) 0.0842(3) 0.0191(7) Uani 1 1 d . . .
N6 N 0.7808(4) 1.0760(4) 0.0508(4) 0.0388(11) Uani 1 1 d . . .
N7 N 0.7921(3) 1.0703(3) 0.2150(3) 0.0200(8) Uani 1 1 d . . .
N8 N 1.0015(3) 1.2252(3) 0.4385(3) 0.0209(8) Uani 1 1 d . . .
N9 N 1.0977(3) 1.2323(3) 0.5140(3) 0.0233(8) Uani 1 1 d . . .
N10 N 1.2002(3) 1.3282(3) 0.5397(3) 0.0247(8) Uani 1 1 d . . .
N11 N 1.1746(3) 1.3867(3) 0.4829(3) 0.0238(8) Uani 1 1 d . . .
N12 N 0.7870(3) 1.4497(3) 0.1333(3) 0.0200(8) Uani 1 1 d . . .
N13 N 0.8119(4) 1.4596(4) 0.0431(4) 0.0370(10) Uani 1 1 d . . .
N14 N 0.6438(3) 1.4738(3) 0.0404(3) 0.0174(7) Uani 1 1 d . . .
O1 O 0.4498(3) 0.4497(3) 0.1363(3) 0.0250(7) Uani 1 1 d . . .
O1W O 0.9860(3) 0.9453(3) 0.2861(3) 0.0330(8) Uiso 1 1 d . . .
H1WA H 0.9987 1.0231 0.2884 0.049 Uiso 1 1 d GR . .
H1WB H 1.0010 0.9053 0.2214 0.049 Uiso 1 1 d GR . .
O2 O 0.2656(3) 0.2537(3) 0.1239(3) 0.0310(7) Uani 1 1 d . . .
O2W O 0.9747(9) 0.7401(9) 0.2911(8) 0.082(3) Uani 0.5 1 d . . .
H2WA H 1.0404 0.7349 0.3317 0.123 Uiso 0.5 1 d GR . .
H2WB H 0.9960 0.7595 0.2358 0.123 Uiso 0.5 1 d GR . .
O3 O 0.3109(3) 0.4771(3) 0.2625(2) 0.0218(6) Uani 1 1 d . . .
O3W O 0.9005(3) 1.0269(2) 0.4826(2) 0.0194(6) Uani 1 1 d . . .
O4 O 0.5132(3) 0.3432(3) 0.2625(2) 0.0194(6) Uani 1 1 d . . .
O4W O 0.7111(4) 1.0951(4) 0.4158(3) 0.0483(10) Uani 1 1 d . . .
O5 O 0.5304(2) 0.5596(2) 0.3884(2) 0.0154(6) Uani 1 1 d . . .
O6 O 0.3777(2) 0.3462(2) 0.3659(2) 0.0166(6) Uani 1 1 d . . .
O7 O 0.3610(3) 0.1176(3) 0.2450(3) 0.0345(8) Uani 1 1 d . . .
O8 O 0.6104(3) 0.2233(3) 0.3477(3) 0.0314(8) Uani 1 1 d . . .
O9 O 0.4687(3) 0.2320(2) 0.4763(2) 0.0216(6) Uani 1 1 d . . .
O10 O 0.6122(2) 0.4337(2) 0.4997(2) 0.0152(6) Uani 1 1 d . . .
O11 O 0.4683(3) 0.7104(3) 0.2990(3) 0.0346(8) Uani 1 1 d . . .
O12 O 0.2858(3) 0.6713(3) 0.3729(3) 0.0380(8) 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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 C1 C2 125.7(3) . 2_675
N4 C1 C2 123.7(4) . 2_675
N4 C1 N1 110.6(3) . .
C3 C2 C1 119.0(4) . 2_675
C3 C2 C7 119.7(4) . .
C7 C2 C1 121.2(4) . 2_675
C2 C3 H3 119.7 . .
C2 C3 C4 120.5(4) . .
C4 C3 H3 119.7 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C4 C5 N5 118.3(4) . .
C6 C5 C4 121.2(4) . .
C6 C5 N5 120.5(4) . .
C5 C6 H6 120.4 . .
C5 C6 C7 119.2(4) . .
C7 C6 H6 120.4 . .
C2 C7 C6 120.2(4) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N5 C8 H8 124.9 . .
N7 C8 H8 124.9 . .
N7 C8 N5 110.2(4) . .
N6 C9 H9 123.2 . .
N6 C9 N7 113.6(4) . .
N7 C9 H9 123.2 . .
N8 C10 C11 126.3(4) . .
N8 C10 N11 110.7(3) . .
N11 C10 C11 123.0(4) . .
C12 C11 C10 119.8(4) . .
C12 C11 C16 119.6(4) . .
C16 C11 C10 120.6(4) . .
C11 C12 H12 120.0 . .
C11 C12 C13 120.0(4) . .
C13 C12 H12 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 C12 119.9(4) . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.6(4) . .
C13 C14 N12 119.8(4) . .
C15 C14 N12 119.5(4) . .
C14 C15 H15 120.5 . .
C14 C15 C16 119.0(4) . .
C16 C15 H15 120.5 . .
C11 C16 C15 120.7(4) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
N13 C17 H17 122.9 . .
N13 C17 N14 114.2(4) . .
N14 C17 H17 122.9 . .
N12 C18 H18 125.1 . .
N14 C18 H18 125.1 . .
N14 C18 N12 109.8(4) . .
O5 Cr1 O5 180.00(6) . 2_666
O6 Cr1 O5 84.54(11) 2_666 2_666
O6 Cr1 O5 95.46(11) 2_666 .
O6 Cr1 O5 84.54(11) . .
O6 Cr1 O5 95.46(11) . 2_666
O6 Cr1 O6 180.00(16) . 2_666
O6 Cr1 O10 85.14(11) 2_666 2_666
O6 Cr1 O10 85.14(11) . .
O6 Cr1 O10 94.86(11) . 2_666
O6 Cr1 O10 94.86(11) 2_666 .
O10 Cr1 O5 84.86(11) . 2_666
O10 Cr1 O5 95.15(11) 2_666 2_666
O10 Cr1 O5 95.14(11) . .
O10 Cr1 O5 84.86(11) 2_666 .
O10 Cr1 O10 180.0 . 2_666
N1 Cu1 N1 180.00(17) . 2_665
N1 Cu1 O1 83.37(12) . .
N1 Cu1 O1 96.63(12) 2_665 .
N1 Cu1 O1 83.37(12) 2_665 2_665
N1 Cu1 O1 96.63(12) . 2_665
N14 Cu1 N1 89.00(13) 1_545 .
N14 Cu1 N1 91.00(13) 1_545 2_665
N14 Cu1 N1 89.00(13) 2_675 2_665
N14 Cu1 N1 91.00(13) 2_675 .
N14 Cu1 N14 180.0 2_675 1_545
N14 Cu1 O1 90.42(12) 1_545 2_665
N14 Cu1 O1 89.58(12) 2_675 2_665
N14 Cu1 O1 89.58(12) 1_545 .
N14 Cu1 O1 90.42(12) 2_675 .
O1 Cu1 O1 180.0 2_665 .
N3 Cu2 Cu2 122.58(11) . 2_776
N3 Cu2 N9 97.99(14) . 2_776
N3 Cu2 O1W 85.32(14) . .
N3 Cu2 O2W 93.3(3) . .
N3 Cu2 O3W 83.62(12) . .
N9 Cu2 Cu2 103.33(11) 2_776 2_776
N9 Cu2 O1W 160.49(14) 2_776 .
N9 Cu2 O2W 86.4(3) 2_776 .
N9 Cu2 O3W 109.43(13) 2_776 .
O1W Cu2 Cu2 90.74(9) . 2_776
O1W Cu2 O2W 74.2(3) . .
O1W Cu2 O3W 90.02(11) . .
O2W Cu2 Cu2 140.2(2) . 2_776
O3W Cu2 Cu2 48.21(9) 2_776 2_776
O3W Cu2 Cu2 39.04(7) . 2_776
O3W Cu2 N3 170.20(13) 2_776 .
O3W Cu2 N9 88.39(12) 2_776 2_776
O3W Cu2 O1W 91.15(12) 2_776 .
O3W Cu2 O2W 94.5(3) 2_776 .
O3W Cu2 O2W 164.1(3) . .
O3W Cu2 O3W 87.25(11) 2_776 .
N4 Cu3 O4W 94.68(15) . .
N7 Cu3 N4 91.08(13) . .
N7 Cu3 N8 92.19(14) . .
N7 Cu3 O4W 96.31(14) . .
N8 Cu3 N4 163.36(14) . .
N8 Cu3 O4W 101.17(15) . .
O3W Cu3 N4 86.54(12) . .
O3W Cu3 N7 172.02(14) . .
O3W Cu3 N8 87.99(12) . .
O3W Cu3 O4W 91.48(13) . .
O1 Mo1 O3 101.43(13) . .
O1 Mo1 O4 96.34(13) . .
O1 Mo1 O5 95.07(12) . .
O1 Mo1 O6 162.24(13) . .
O2 Mo1 O1 104.51(15) . .
O2 Mo1 O3 99.17(14) . .
O2 Mo1 O4 101.05(14) . .
O2 Mo1 O5 159.83(13) . .
O2 Mo1 O6 91.09(13) . .
O3 Mo1 O4 148.70(12) . .
O3 Mo1 O5 71.74(11) . .
O3 Mo1 O6 84.07(11) . .
O4 Mo1 O5 81.25(11) . .
O4 Mo1 O6 71.94(10) . .
O6 Mo1 O5 70.40(9) . .
O4 Mo2 O6 71.44(10) . .
O4 Mo2 O10 82.91(11) . .
O7 Mo2 O4 100.97(14) . .
O7 Mo2 O6 91.80(14) . .
O7 Mo2 O8 105.60(17) . .
O7 Mo2 O9 97.48(15) . .
O7 Mo2 O10 160.08(14) . .
O8 Mo2 O4 97.55(13) . .
O8 Mo2 O6 161.11(13) . .
O8 Mo2 O9 101.52(14) . .
O8 Mo2 O10 93.11(14) . .
O9 Mo2 O4 148.75(12) . .
O9 Mo2 O6 83.03(11) . .
O9 Mo2 O10 71.60(11) . .
O10 Mo2 O6 70.73(9) . .
O3 Mo3 O5 70.96(10) . .
O3 Mo3 O9 148.51(12) . 2_666
O3 Mo3 O10 83.43(11) . 2_666
O9 Mo3 O5 82.79(11) 2_666 .
O9 Mo3 O10 71.27(10) 2_666 2_666
O10 Mo3 O5 70.31(9) 2_666 .
O11 Mo3 O3 100.98(15) . .
O11 Mo3 O5 92.25(14) . .
O11 Mo3 O9 97.05(15) . 2_666
O11 Mo3 O10 159.73(14) . 2_666
O11 Mo3 O12 105.78(17) . .
O12 Mo3 O3 98.84(15) . .
O12 Mo3 O5 160.89(14) . .
O12 Mo3 O9 100.83(15) . 2_666
O12 Mo3 O10 92.90(14) . 2_666
C1 N1 Cu1 140.7(3) . .
N2 N1 C1 105.9(3) . .
N2 N1 Cu1 113.3(2) . .
N3 N2 N1 108.3(3) . .
N2 N3 Cu2 124.3(3) . .
N2 N3 N4 111.1(3) . .
N4 N3 Cu2 121.0(3) . .
C1 N4 Cu3 137.9(3) . .
C1 N4 N3 104.0(3) . .
N3 N4 Cu3 114.5(2) . .
C8 N5 C5 128.3(4) . .
C8 N5 N6 109.4(3) . .
N6 N5 C5 122.3(3) . .
C9 N6 N5 102.7(4) . .
C8 N7 C9 104.0(4) . .
C8 N7 Cu3 126.0(3) . .
C9 N7 Cu3 130.0(3) . .
C10 N8 Cu3 138.8(3) . .
C10 N8 N9 104.6(3) . .
N9 N8 Cu3 113.6(3) . .
N8 N9 Cu2 120.2(3) . 2_776
N10 N9 Cu2 128.4(3) . 2_776
N10 N9 N8 109.8(3) . .
N9 N10 N11 109.0(3) . .
N10 N11 C10 105.9(3) . .
C18 N12 C14 128.5(4) . .
C18 N12 N13 109.6(3) . .
N13 N12 C14 121.6(3) . .
C17 N13 N12 102.7(4) . .
C17 N14 Cu1 130.3(3) . 1_565
C18 N14 C17 103.8(3) . .
C18 N14 Cu1 125.9(3) . 1_565
Mo1 O1 Cu1 170.27(18) . .
Cu2 O1W H1WA 126.6 . .
Cu2 O1W H1WB 126.5 . .
H1WA O1W H1WB 106.9 . .
Cu2 O2W H2WA 113.1 . .
Cu2 O2W H2WB 114.1 . .
H2WA O2W H2WB 104.8 . .
Mo1 O3 Mo3 120.88(14) . .
Cu2 O3W Cu2 92.75(11) 2_776 .
Cu2 O3W Cu3 122.88(14) 2_776 .
Cu3 O3W Cu2 101.95(12) . .
Mo2 O4 Mo1 118.30(14) . .
Cr1 O5 Mo1 101.92(11) . .
Cr1 O5 Mo3 101.94(11) . .
Mo1 O5 Mo3 92.41(10) . .
Cr1 O6 Mo1 103.14(11) . .
Cr1 O6 Mo2 101.98(11) . .
Mo1 O6 Mo2 92.64(10) . .
Mo2 O9 Mo3 118.94(14) . 2_666
Cr1 O10 Mo2 102.15(11) . .
Cr1 O10 Mo3 102.90(11) . 2_666
Mo2 O10 Mo3 93.30(10) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.478(5) 2_675
C1 N1 1.346(5) .
C1 N4 1.330(5) .
C2 C1 1.478(5) 2_675
C2 C3 1.380(6) .
C2 C7 1.384(6) .
C3 H3 0.9300 .
C3 C4 1.384(6) .
C4 H4 0.9300 .
C4 C5 1.383(6) .
C5 C6 1.373(6) .
C5 N5 1.433(5) .
C6 H6 0.9300 .
C6 C7 1.393(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C8 N5 1.324(5) .
C8 N7 1.306(5) .
C9 H9 0.9300 .
C9 N6 1.314(6) .
C9 N7 1.350(6) .
C10 C11 1.478(5) .
C10 N8 1.338(5) .
C10 N11 1.341(5) .
C11 C12 1.378(7) .
C11 C16 1.380(6) .
C12 H12 0.9300 .
C12 C13 1.386(6) .
C13 H13 0.9300 .
C13 C14 1.375(6) .
C14 C15 1.378(6) .
C14 N12 1.436(5) .
C15 H15 0.9300 .
C15 C16 1.389(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C17 N13 1.310(6) .
C17 N14 1.356(6) .
C18 H18 0.9300 .
C18 N12 1.330(5) .
C18 N14 1.321(5) .
Cr1 O5 1.973(3) .
Cr1 O5 1.973(3) 2_666
Cr1 O6 1.966(3) .
Cr1 O6 1.966(3) 2_666
Cr1 O10 1.972(3) 2_666
Cr1 O10 1.971(3) .
Cu1 N1 2.108(3) .
Cu1 N1 2.108(3) 2_665
Cu1 N14 1.998(3) 1_545
Cu1 N14 1.998(3) 2_675
Cu1 O1 2.307(3) 2_665
Cu1 O1 2.307(3) .
Cu2 Cu2 3.0364(10) 2_776
Cu2 N3 1.955(3) .
Cu2 N9 2.039(4) 2_776
Cu2 O1W 2.230(3) .
Cu2 O2W 2.305(10) .
Cu2 O3W 2.267(3) .
Cu2 O3W 1.915(3) 2_776
Cu3 N4 2.137(3) .
Cu3 N7 1.969(3) .
Cu3 N8 2.113(3) .
Cu3 O3W 1.919(3) .
Cu3 O4W 2.214(4) .
Mo1 O1 1.716(3) .
Mo1 O2 1.703(3) .
Mo1 O3 1.908(3) .
Mo1 O4 1.933(3) .
Mo1 O5 2.313(3) .
Mo1 O6 2.284(3) .
Mo2 O4 1.933(3) .
Mo2 O6 2.306(3) .
Mo2 O7 1.695(3) .
Mo2 O8 1.713(3) .
Mo2 O9 1.930(3) .
Mo2 O10 2.297(3) .
Mo3 O3 1.940(3) .
Mo3 O5 2.324(3) .
Mo3 O9 1.949(3) 2_666
Mo3 O10 2.298(3) 2_666
Mo3 O11 1.688(3) .
Mo3 O12 1.703(3) .
N1 N2 1.337(5) .
N2 N3 1.293(5) .
N3 N4 1.353(5) .
N5 N6 1.364(5) .
N8 N9 1.354(5) .
N9 Cu2 2.039(4) 2_776
N9 N10 1.309(5) .
N10 N11 1.335(5) .
N12 N13 1.372(5) .
N14 Cu1 1.998(3) 1_565
O1W H1WA 0.9861 .
O1W H1WB 0.9860 .
O2W H2WA 0.9330 .
O2W H2WB 0.9356 .
O3W Cu2 1.915(3) 2_776
O9 Mo3 1.949(3) 2_666
O10 Mo3 2.298(3) 2_666
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_4
C1 C2 C3 C4 -179.0(4) 2_675 .
C1 C2 C7 C6 179.7(4) 2_675 .
C1 N1 N2 N3 -0.5(5) . .
C2 C1 N1 Cu1 3.9(7) 2_675 .
C2 C1 N1 N2 -178.1(4) 2_675 .
C2 C1 N4 Cu3 -26.0(7) 2_675 .
C2 C1 N4 N3 178.1(4) 2_675 .
C2 C3 C4 C5 -0.5(7) . .
C3 C2 C7 C6 -0.6(7) . .
C3 C4 C5 C6 -1.1(7) . .
C3 C4 C5 N5 179.5(4) . .
C4 C5 C6 C7 1.8(7) . .
C4 C5 N5 C8 5.6(6) . .
C4 C5 N5 N6 -175.6(4) . .
C5 C6 C7 C2 -0.9(7) . .
C5 N5 N6 C9 -179.0(4) . .
C6 C5 N5 C8 -173.8(4) . .
C6 C5 N5 N6 4.9(6) . .
C7 C2 C3 C4 1.3(6) . .
C8 N5 N6 C9 0.0(5) . .
C10 C11 C12 C13 178.8(5) . .
C10 C11 C16 C15 -178.9(4) . .
C10 N8 N9 Cu2 166.3(3) . 2_776
C10 N8 N9 N10 -0.5(5) . .
C11 C10 N8 Cu3 24.9(7) . .
C11 C10 N8 N9 -177.3(4) . .
C11 C10 N11 N10 177.6(4) . .
C11 C12 C13 C14 -0.2(9) . .
C12 C11 C16 C15 2.7(7) . .
C12 C13 C14 C15 3.5(8) . .
C12 C13 C14 N12 -175.6(5) . .
C13 C14 C15 C16 -3.6(7) . .
C13 C14 N12 C18 -179.1(5) . .
C13 C14 N12 N13 6.7(7) . .
C14 C15 C16 C11 0.5(7) . .
C14 N12 N13 C17 175.9(4) . .
C15 C14 N12 C18 1.8(7) . .
C15 C14 N12 N13 -172.3(4) . .
C16 C11 C12 C13 -2.8(8) . .
C18 N12 N13 C17 0.7(5) . .
Cu1 N1 N2 N3 178.1(3) . .
Cu2 N3 N4 C1 160.1(3) . .
Cu2 N3 N4 Cu3 -2.3(4) . .
Cu2 N9 N10 N11 -165.1(3) 2_776 .
Cu3 N8 N9 Cu2 -29.6(4) . 2_776
Cu3 N8 N9 N10 163.7(3) . .
N1 C1 N4 Cu3 154.8(3) . .
N1 C1 N4 N3 -1.1(5) . .
N1 N2 N3 Cu2 -158.8(3) . .
N1 N2 N3 N4 -0.1(5) . .
N2 N3 N4 C1 0.7(5) . .
N2 N3 N4 Cu3 -161.7(3) . .
N4 C1 N1 Cu1 -176.9(3) . .
N4 C1 N1 N2 1.0(5) . .
N5 C5 C6 C7 -178.8(4) . .
N5 C8 N7 C9 -0.5(5) . .
N5 C8 N7 Cu3 179.4(3) . .
N6 C9 N7 C8 0.6(6) . .
N6 C9 N7 Cu3 -179.4(3) . .
N7 C8 N5 C5 179.3(4) . .
N7 C8 N5 N6 0.4(5) . .
N7 C9 N6 N5 -0.3(6) . .
N8 C10 C11 C12 -130.7(5) . .
N8 C10 C11 C16 50.9(6) . .
N8 C10 N11 N10 -0.4(5) . .
N8 N9 N10 N11 0.3(5) . .
N9 N10 N11 C10 0.1(5) . .
N11 C10 C11 C12 51.6(7) . .
N11 C10 C11 C16 -126.8(5) . .
N11 C10 N8 Cu3 -157.2(3) . .
N11 C10 N8 N9 0.6(5) . .
N12 C14 C15 C16 175.5(4) . .
N12 C18 N14 C17 0.4(5) . .
N12 C18 N14 Cu1 -176.6(3) . 1_565
N13 C17 N14 C18 0.1(6) . .
N13 C17 N14 Cu1 176.8(3) . 1_565
N14 C17 N13 N12 -0.5(6) . .
N14 C18 N12 C14 -175.4(4) . .
N14 C18 N12 N13 -0.7(5) . .
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 -0.006 0.000 -0.006 350 71 ' '
