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#$Date: 2022-09-26 12:38:23 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105874.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_8105874
loop_
_publ_author_name
'Li, Dong-Dong'
'Jiang, Hui'
'Jia, Bing-Xin'
'Yuan, Yuan'
'Shi, Ye-Shun'
'Ma, Feng-Xia'
_publ_section_title
;
 Crystal structure of bis[diaqua(1,10-phenanthroline-κ 2 N,
 N′)-copper(II)]diphenylphosphopentamolybdate dihydrate,
 C36H38Cu2Mo5N4O27P2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              861
_journal_page_last               862
_journal_paper_doi               10.1515/ncrs-2019-0032
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C36 H34 Cu2 Mo5 N4 O25 P2, 2(H2 O)'
_chemical_formula_sum            'C36 H38 Cu2 Mo5 N4 O27 P2'
_chemical_formula_weight         1627.42
_chemical_name_systematic
;         
bis [diaqua (1,10-phenanthroline-κ²N,
N' ) -copper(II) ] diphenylphosphopentamolybdate dihydrate, [{Cu(H₂O)
₂ (phen) }₂{(C₆H₅PO₃) ₂Mo₅O₁₅}]\\cdot2H₂O
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 98.858(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6362(11)
_cell_length_b                   13.2418(9)
_cell_length_c                   23.6641(14)
_cell_measurement_reflns_used    11550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0210
_cell_measurement_theta_min      5.0270
_cell_volume                     4841.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24274
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         4.918
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar-type
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0219
_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)+(0.0185P)²+12.8479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4449
_reflns_number_total             4925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0032_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105874
_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   0.796
_shelx_estimated_absorpt_t_min   0.748
_exptl_absorpt_special_details   bar-type
_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. Restrained distances
 O13-O14
 2.61 with sigma of 0.2
3.a Free rotating group:
 O14(H14A,H14B)
3.b Rotating group:
 O12(H12A,H12B), O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63257(2) 0.41491(2) 0.34264(2) 0.01789(6) Uani 1 1 d . . . . .
Mo2 Mo 0.60065(2) 0.65864(2) 0.30226(2) 0.01926(6) Uani 1 1 d . . . . .
Mo3 Mo 0.5000 0.27051(2) 0.2500 0.02044(7) Uani 1 2 d S T P . .
Cu1 Cu 0.46976(2) 0.83095(2) 0.37170(2) 0.02576(8) Uani 1 1 d . . . . .
P1 P 0.42135(4) 0.48870(5) 0.30294(2) 0.01573(12) Uani 1 1 d . . . . .
O1 O 0.37272(11) 0.58457(13) 0.28222(7) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.40688(11) 0.40478(13) 0.25774(7) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.51842(10) 0.51486(13) 0.31901(7) 0.0187(3) Uani 1 1 d . . . . .
O4 O 0.63088(13) 0.42165(16) 0.41386(8) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.72634(13) 0.35031(15) 0.33798(9) 0.0309(4) Uani 1 1 d . . . . .
O6 O 0.54722(12) 0.31127(13) 0.32586(7) 0.0208(4) Uani 1 1 d . . . . .
O7 O 0.42136(15) 0.19128(16) 0.26599(9) 0.0390(5) Uani 1 1 d . . . . .
O8 O 0.67551(11) 0.55065(13) 0.32967(7) 0.0210(4) Uani 1 1 d . . . . .
O9 O 0.67070(12) 0.74822(15) 0.28553(9) 0.0312(4) Uani 1 1 d . . . . .
O10 O 0.5000 0.69468(18) 0.2500 0.0227(5) Uani 1 2 d S T P . .
O11 O 0.56783(12) 0.70808(15) 0.36263(8) 0.0287(4) Uani 1 1 d . . . . .
O12 O 0.37107(13) 0.73368(15) 0.36318(8) 0.0304(4) Uani 1 1 d . . . . .
H12A H 0.3753 0.6891 0.3362 0.046 Uiso 1 1 d GR . . . .
H12B H 0.3219 0.7642 0.3505 0.046 Uiso 1 1 d GR . . . .
O13 O 0.42974(16) 0.88133(16) 0.29469(8) 0.0383(5) Uani 1 1 d D . . . .
H13A H 0.3969 0.8470 0.2660 0.057 Uiso 1 1 d GR . . . .
H13B H 0.3937 0.9303 0.2960 0.057 Uiso 1 1 d GR . . . .
N1 N 0.55633(15) 0.94344(18) 0.38536(10) 0.0277(5) Uani 1 1 d . . . . .
N2 N 0.49572(15) 0.81892(17) 0.45673(10) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.38319(16) 0.44382(19) 0.36589(10) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.31877(18) 0.3708(2) 0.36136(12) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.2969 0.3437 0.3258 0.034 Uiso 1 1 calc R . . . .
C3 C 0.2870(2) 0.3383(3) 0.40992(14) 0.0387(7) Uani 1 1 d . . . . .
H3 H 0.2438 0.2896 0.4070 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3197(2) 0.3784(3) 0.46238(13) 0.0425(8) Uani 1 1 d . . . . .
H4 H 0.2989 0.3561 0.4950 0.051 Uiso 1 1 calc R . . . .
C5 C 0.3831(2) 0.4517(3) 0.46695(12) 0.0405(8) Uani 1 1 d . . . . .
H5 H 0.4044 0.4789 0.5026 0.049 Uiso 1 1 calc R . . . .
C6 C 0.41528(19) 0.4848(2) 0.41905(11) 0.0296(6) Uani 1 1 d . . . . .
H6 H 0.4581 0.5341 0.4223 0.036 Uiso 1 1 calc R . . . .
C7 C 0.4642(2) 0.7547(2) 0.49122(13) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.4239 0.7068 0.4756 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4900(2) 0.7571(2) 0.55047(13) 0.0391(7) Uani 1 1 d . . . . .
H8 H 0.4667 0.7111 0.5736 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5489(2) 0.8262(2) 0.57446(12) 0.0376(7) Uani 1 1 d . . . . .
H9 H 0.5657 0.8280 0.6139 0.045 Uiso 1 1 calc R . . . .
C10 C 0.58440(19) 0.8951(2) 0.53907(12) 0.0307(6) Uani 1 1 d . . . . .
C11 C 0.55495(17) 0.8878(2) 0.48025(11) 0.0251(5) Uani 1 1 d . . . . .
C12 C 0.58821(17) 0.9555(2) 0.44186(11) 0.0259(5) Uani 1 1 d . . . . .
C13 C 0.64948(18) 1.0285(2) 0.46210(13) 0.0328(6) Uani 1 1 d . . . . .
C14 C 0.6784(2) 1.0345(3) 0.52248(14) 0.0417(8) Uani 1 1 d . . . . .
H14 H 0.7192 1.0828 0.5367 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6474(2) 0.9712(3) 0.55894(14) 0.0403(7) Uani 1 1 d . . . . .
H15 H 0.6672 0.9769 0.5979 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6803(2) 1.0900(3) 0.42107(16) 0.0446(8) Uani 1 1 d . . . . .
H16 H 0.7220 1.1390 0.4325 0.054 Uiso 1 1 calc R . . . .
C17 C 0.6489(2) 1.0774(3) 0.36479(15) 0.0462(8) Uani 1 1 d . . . . .
H17 H 0.6688 1.1180 0.3375 0.055 Uiso 1 1 calc R . . . .
C18 C 0.5866(2) 1.0035(2) 0.34780(13) 0.0383(7) Uani 1 1 d . . . . .
H18 H 0.5656 0.9959 0.3091 0.046 Uiso 1 1 calc R . . . .
O14 O 0.32890(18) 1.0308(2) 0.28591(17) 0.0722(10) Uani 1 1 d D . . . .
H14A H 0.2783 1.0358 0.2946 0.108 Uiso 1 1 d G . . . .
H14B H 0.3488 1.0896 0.2813 0.108 Uiso 1 1 d G . . . .
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'
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'
P P 0.1023 0.0942 '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
O3 Mo1 O2 72.90(6) . 2_655
O4 Mo1 O2 164.17(8) . 2_655
O4 Mo1 O3 94.82(8) . .
O4 Mo1 O5 103.58(10) . .
O4 Mo1 O6 97.32(8) . .
O4 Mo1 O8 99.55(9) . .
O5 Mo1 O2 90.03(8) . 2_655
O5 Mo1 O3 160.32(8) . .
O5 Mo1 O6 101.82(9) . .
O5 Mo1 O8 97.49(9) . .
O6 Mo1 O2 71.63(6) . 2_655
O6 Mo1 O3 82.38(7) . .
O6 Mo1 O8 150.53(7) . .
O8 Mo1 O2 86.41(6) . 2_655
O8 Mo1 O3 72.29(7) . .
O1 Mo2 O3 88.76(6) 2_655 .
O8 Mo2 O1 78.05(7) . 2_655
O8 Mo2 O3 70.05(7) . .
O8 Mo2 O10 144.53(9) . .
O9 Mo2 O1 83.50(8) . 2_655
O9 Mo2 O3 170.42(8) . .
O9 Mo2 O8 102.68(9) . .
O9 Mo2 O10 99.85(9) . .
O9 Mo2 O11 102.30(10) . .
O10 Mo2 O1 77.68(6) . 2_655
O10 Mo2 O3 83.94(7) . .
O11 Mo2 O1 172.81(8) . 2_655
O11 Mo2 O3 85.86(8) . .
O11 Mo2 O8 104.49(8) . .
O11 Mo2 O10 96.97(7) . .
O2 Mo3 O2 80.12(8) 2_655 .
O6 Mo3 O2 72.64(6) 2_655 .
O6 Mo3 O2 72.64(6) . 2_655
O6 Mo3 O2 82.30(7) . .
O6 Mo3 O2 82.30(7) 2_655 2_655
O6 Mo3 O6 147.18(10) 2_655 .
O7 Mo3 O2 88.35(9) . .
O7 Mo3 O2 166.39(9) 2_655 .
O7 Mo3 O2 88.35(9) 2_655 2_655
O7 Mo3 O2 166.39(9) . 2_655
O7 Mo3 O6 98.80(9) . .
O7 Mo3 O6 101.25(9) . 2_655
O7 Mo3 O6 98.80(9) 2_655 2_655
O7 Mo3 O6 101.25(9) 2_655 .
O7 Mo3 O7 103.92(16) . 2_655
O12 Cu1 O11 92.92(8) . .
O12 Cu1 N1 171.01(9) . .
O12 Cu1 N2 94.84(9) . .
O13 Cu1 O11 106.32(8) . .
O13 Cu1 O12 89.69(9) . .
O13 Cu1 N1 90.46(9) . .
O13 Cu1 N2 162.69(9) . .
N1 Cu1 O11 95.66(8) . .
N2 Cu1 O11 90.15(8) . .
N2 Cu1 N1 82.50(9) . .
O1 P1 O2 111.52(10) . .
O1 P1 O3 108.38(10) . .
O1 P1 C1 109.34(11) . .
O2 P1 O3 111.55(9) . .
O2 P1 C1 107.91(11) . .
O3 P1 C1 108.06(11) . .
P1 O1 Mo2 118.88(9) . 2_655
Mo3 O2 Mo1 91.95(6) . 2_655
P1 O2 Mo1 130.30(10) . 2_655
P1 O2 Mo3 125.60(9) . .
Mo1 O3 Mo2 94.89(6) . .
P1 O3 Mo1 130.41(10) . .
P1 O3 Mo2 132.65(10) . .
Mo3 O6 Mo1 123.65(9) . .
Mo2 O8 Mo1 122.44(9) . .
Mo2 O10 Mo2 151.00(14) 2_655 .
Mo2 O11 Cu1 130.10(10) . .
Cu1 O12 H12A 111.3 . .
Cu1 O12 H12B 111.1 . .
H12A O12 H12B 102.7 . .
Cu1 O13 H13A 126.2 . .
Cu1 O13 H13B 110.0 . .
H13A O13 H13B 96.0 . .
C12 N1 Cu1 112.39(18) . .
C18 N1 Cu1 129.5(2) . .
C18 N1 C12 118.1(3) . .
C7 N2 Cu1 129.4(2) . .
C7 N2 C11 118.3(2) . .
C11 N2 Cu1 112.32(18) . .
C2 C1 P1 119.86(19) . .
C2 C1 C6 119.9(2) . .
C6 C1 P1 120.2(2) . .
C1 C2 H2 120.0 . .
C1 C2 C3 119.9(3) . .
C3 C2 H2 120.0 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 120.1 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.3(3) . .
C5 C4 H4 119.8 . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.5(3) . .
C6 C5 H5 119.8 . .
C1 C6 H6 120.2 . .
C5 C6 C1 119.5(3) . .
C5 C6 H6 120.2 . .
N2 C7 H7 119.1 . .
N2 C7 C8 121.8(3) . .
C8 C7 H7 119.1 . .
C7 C8 H8 119.8 . .
C9 C8 C7 120.4(3) . .
C9 C8 H8 119.8 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.4(3) . .
C10 C9 H9 120.3 . .
C9 C10 C15 124.9(3) . .
C11 C10 C9 116.5(3) . .
C11 C10 C15 118.6(3) . .
N2 C11 C10 123.6(3) . .
N2 C11 C12 116.9(2) . .
C10 C11 C12 119.5(3) . .
N1 C12 C11 115.9(2) . .
N1 C12 C13 123.1(3) . .
C13 C12 C11 121.0(3) . .
C12 C13 C14 118.4(3) . .
C12 C13 C16 117.0(3) . .
C16 C13 C14 124.6(3) . .
C13 C14 H14 119.5 . .
C15 C14 C13 121.1(3) . .
C15 C14 H14 119.5 . .
C10 C15 H15 119.2 . .
C14 C15 C10 121.6(3) . .
C14 C15 H15 119.2 . .
C13 C16 H16 120.2 . .
C17 C16 C13 119.7(3) . .
C17 C16 H16 120.2 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(3) . .
C18 C17 H17 120.0 . .
N1 C18 C17 122.0(3) . .
N1 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
H14A O14 H14B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 2.3642(16) 2_655
Mo1 O3 2.2231(16) .
Mo1 O4 1.6920(18) .
Mo1 O5 1.7157(19) .
Mo1 O6 1.9128(18) .
Mo1 O8 1.9594(18) .
Mo2 O1 2.3213(18) 2_655
Mo2 O3 2.3648(17) .
Mo2 O8 1.8979(17) .
Mo2 O9 1.7021(19) .
Mo2 O10 1.9065(7) .
Mo2 O11 1.7199(19) .
Mo3 O2 2.3230(17) 2_655
Mo3 O2 2.3230(17) .
Mo3 O6 1.9106(17) 2_655
Mo3 O6 1.9106(17) .
Mo3 O7 1.703(2) 2_655
Mo3 O7 1.703(2) .
Cu1 O11 2.2686(19) .
Cu1 O12 1.996(2) .
Cu1 O13 1.951(2) .
Cu1 N1 2.005(2) .
Cu1 N2 1.997(2) .
P1 O1 1.5216(18) .
P1 O2 1.5348(17) .
P1 O3 1.5462(17) .
P1 C1 1.789(2) .
O1 Mo2 2.3214(18) 2_655
O2 Mo1 2.3641(16) 2_655
O10 Mo2 1.9065(7) 2_655
O12 H12A 0.8796 .
O12 H12B 0.8790 .
O13 H13A 0.9067 .
O13 H13B 0.8629 .
N1 C12 1.362(3) .
N1 C18 1.332(4) .
N2 C7 1.324(4) .
N2 C11 1.357(4) .
C1 C2 1.388(4) .
C1 C6 1.391(4) .
C2 H2 0.9300 .
C2 C3 1.388(4) .
C3 H3 0.9300 .
C3 C4 1.374(5) .
C4 H4 0.9300 .
C4 C5 1.380(5) .
C5 H5 0.9300 .
C5 C6 1.380(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C7 C8 1.398(4) .
C8 H8 0.9300 .
C8 C9 1.359(5) .
C9 H9 0.9300 .
C9 C10 1.409(4) .
C10 C11 1.401(4) .
C10 C15 1.436(5) .
C11 C12 1.430(4) .
C12 C13 1.394(4) .
C13 C14 1.433(4) .
C13 C16 1.408(5) .
C14 H14 0.9300 .
C14 C15 1.345(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.357(5) .
C17 H17 0.9300 .
C17 C18 1.395(5) .
C18 H18 0.9300 .
O14 H14A 0.8505 .
O14 H14B 0.8515 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A O1 0.88 1.88 2.754(3) 172.5 .
O12 H12B O5 0.88 1.87 2.729(3) 166.2 3_455
O13 H13A O9 0.91 1.98 2.874(3) 168.2 2_655
O13 H13B O14 0.86 1.67 2.519(3) 168.8 .
O14 H14A O8 0.85 1.93 2.767(3) 168.6 3_455
O14 H14B O7 0.85 1.83 2.653(3) 161.1 1_565
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
Cu1 N1 C12 C11 -0.2(3) . . . .
Cu1 N1 C12 C13 179.8(2) . . . .
Cu1 N1 C18 C17 -178.5(3) . . . .
Cu1 N2 C7 C8 180.0(2) . . . .
Cu1 N2 C11 C10 -179.9(2) . . . .
Cu1 N2 C11 C12 -0.1(3) . . . .
P1 C1 C2 C3 -177.8(2) . . . .
P1 C1 C6 C5 177.9(2) . . . .
O1 Mo2 O8 Mo1 -87.89(10) 2_655 . . .
O1 P1 O2 Mo1 23.95(15) . . . 2_655
O1 P1 O2 Mo3 155.40(10) . . . .
O1 P1 O3 Mo1 -171.85(11) . . . .
O1 P1 O3 Mo2 -12.36(15) . . . .
O1 P1 C1 C2 94.9(2) . . . .
O1 P1 C1 C6 -82.4(2) . . . .
O2 P1 O1 Mo2 -56.91(13) . . . 2_655
O2 P1 O3 Mo1 -48.70(15) . . . .
O2 P1 O3 Mo2 110.79(13) . . . .
O2 P1 C1 C2 -26.5(2) . . . .
O2 P1 C1 C6 156.1(2) . . . .
O3 Mo2 O8 Mo1 5.17(9) . . . .
O3 Mo2 O11 Cu1 -106.38(13) . . . .
O3 P1 O1 Mo2 66.26(12) . . . 2_655
O3 P1 O2 Mo1 -97.39(13) . . . 2_655
O3 P1 O2 Mo3 34.06(14) . . . .
O3 P1 C1 C2 -147.3(2) . . . .
O3 P1 C1 C6 35.4(2) . . . .
O8 Mo2 O11 Cu1 -174.54(12) . . . .
O9 Mo2 O8 Mo1 -168.33(11) . . . .
O9 Mo2 O11 Cu1 78.70(14) . . . .
O10 Mo2 O8 Mo1 -40.16(16) . . . .
O10 Mo2 O11 Cu1 -23.01(15) . . . .
O11 Mo2 O8 Mo1 85.20(12) . . . .
N1 C12 C13 C14 179.9(3) . . . .
N1 C12 C13 C16 -1.7(4) . . . .
N2 C7 C8 C9 -0.1(5) . . . .
N2 C11 C12 N1 0.2(4) . . . .
N2 C11 C12 C13 -179.8(2) . . . .
C1 P1 O1 Mo2 -176.16(11) . . . 2_655
C1 P1 O2 Mo1 144.06(12) . . . 2_655
C1 P1 O2 Mo3 -84.49(13) . . . .
C1 P1 O3 Mo1 69.76(15) . . . .
C1 P1 O3 Mo2 -130.75(13) . . . .
C1 C2 C3 C4 -0.2(5) . . . .
C2 C1 C6 C5 0.5(4) . . . .
C2 C3 C4 C5 0.7(5) . . . .
C3 C4 C5 C6 -0.7(5) . . . .
C4 C5 C6 C1 0.1(5) . . . .
C6 C1 C2 C3 -0.5(4) . . . .
C7 N2 C11 C10 -0.3(4) . . . .
C7 N2 C11 C12 179.5(2) . . . .
C7 C8 C9 C10 -0.5(5) . . . .
C8 C9 C10 C11 0.6(4) . . . .
C8 C9 C10 C15 -179.6(3) . . . .
C9 C10 C11 N2 -0.2(4) . . . .
C9 C10 C11 C12 180.0(3) . . . .
C9 C10 C15 C14 180.0(3) . . . .
C10 C11 C12 N1 -180.0(2) . . . .
C10 C11 C12 C13 0.0(4) . . . .
C11 N2 C7 C8 0.5(4) . . . .
C11 C10 C15 C14 -0.2(5) . . . .
C11 C12 C13 C14 -0.1(4) . . . .
C11 C12 C13 C16 178.3(3) . . . .
C12 N1 C18 C17 -0.3(5) . . . .
C12 C13 C14 C15 0.0(5) . . . .
C12 C13 C16 C17 1.2(5) . . . .
C13 C14 C15 C10 0.2(5) . . . .
C13 C16 C17 C18 -0.3(5) . . . .
C14 C13 C16 C17 179.5(3) . . . .
C15 C10 C11 N2 180.0(3) . . . .
C15 C10 C11 C12 0.1(4) . . . .
C16 C13 C14 C15 -178.3(3) . . . .
C16 C17 C18 N1 -0.2(6) . . . .
C18 N1 C12 C11 -178.7(3) . . . .
C18 N1 C12 C13 1.3(4) . . . .
