#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/35/4343519.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_4343519
loop_
_publ_author_name
'Zhang, He'
'Yu, Kai'
'Lv, Jing-Hua'
'Gong, Li-Hong'
'Wang, Chun-Mei'
'Wang, Chun-Xiao'
'Sun, Di'
'Zhou, Bai-Bin'
_publ_section_title
;
 Organic-Inorganic Hybrid Materials Based on Basket-like
 {Ca⊂P6Mo18O73} Cages.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6744
_journal_page_last               6757
_journal_paper_doi               10.1021/acs.inorgchem.5b00508
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H68 Ca Cu Mo18 N12 O77 P6'
_chemical_formula_sum            'C36 H68 Ca Cu Mo18 N12 O77 P6'
_chemical_formula_weight         3917.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.734(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.669(8)
_cell_length_b                   14.021(7)
_cell_length_c                   21.701(10)
_cell_measurement_temperature    298(2)
_cell_volume                     4905(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28082
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  0.4113
_exptl_absorpt_correction_T_min  0.3056
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3758.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         19232
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                16381
_reflns_number_total             21623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00508_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value ' unk ' changed to 'unk'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343517--4343520.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4343519
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.19416(4) 0.13414(5) 0.79946(3) 0.01649(16) Uani 1 1 d .
Mo2 Mo 0.31414(5) 0.60392(5) 0.65024(3) 0.01661(16) Uani 1 1 d .
Mo3 Mo 0.01994(5) 0.49017(5) 0.66714(4) 0.01807(17) Uani 1 1 d .
Mo4 Mo 0.60080(4) 0.37750(6) 0.84959(3) 0.01851(16) Uani 1 1 d .
Mo5 Mo 0.19571(4) 0.62325(5) 0.77475(3) 0.01623(16) Uani 1 1 d .
Mo6 Mo 0.14096(5) 0.46669(5) 0.54253(3) 0.01796(16) Uani 1 1 d .
Mo7 Mo 0.47336(4) 0.39333(5) 0.97029(3) 0.01690(16) Uani 1 1 d .
Mo8 Mo 0.14147(5) 0.22515(5) 0.55550(3) 0.01884(16) Uani 1 1 d .
Mo9 Mo -0.02787(4) 0.38440(6) 0.80983(3) 0.01949(16) Uani 1 1 d .
Mo10 Mo 0.45519(5) 0.47183(5) 0.57329(3) 0.01919(17) Uani 1 1 d .
Mo11 Mo 0.01822(5) 0.24625(5) 0.67875(3) 0.01759(16) Uani 1 1 d .
Mo12 Mo 0.29689(5) 0.33371(5) 0.48264(4) 0.02079(17) Uani 1 1 d .
Mo13 Mo 0.31746(5) 0.11557(5) 0.67780(3) 0.01730(16) Uani 1 1 d .
Mo14 Mo 0.12320(5) 0.52271(5) 0.90874(4) 0.01904(17) Uani 1 1 d .
Mo15 Mo 0.61538(4) 0.35757(5) 0.67908(3) 0.02056(17) Uani 1 1 d .
Mo16 Mo 0.45887(5) 0.21937(5) 0.58744(3) 0.01979(17) Uani 1 1 d .
Mo17 Mo 0.12530(5) 0.26892(5) 0.92301(4) 0.01830(17) Uani 1 1 d .
Mo18 Mo 0.27485(4) 0.40773(6) 1.02076(3) 0.02202(18) Uani 1 1 d .
Cu1 Cu 0.49981(7) 0.14658(8) 1.01234(5) 0.0202(2) Uani 1 1 d .
Ca1 Ca 0.36907(9) 0.37705(13) 0.80054(7) 0.0182(4) Uani 1 1 d .
P1 P 0.50232(14) 0.53553(16) 0.73283(10) 0.0169(5) Uani 1 1 d .
P2 P 0.33089(13) 0.56157(16) 0.91045(10) 0.0161(5) Uani 1 1 d .
P3 P 0.33120(14) 0.22035(16) 0.92867(10) 0.0164(5) Uani 1 1 d .
P4 P 0.50367(14) 0.19822(16) 0.75160(10) 0.0188(5) Uani 1 1 d .
P5 P 0.17350(12) 0.37854(15) 0.78548(9) 0.0132(4) Uani 1 1 d .
P6 P 0.31155(12) 0.35729(15) 0.64811(10) 0.0145(4) Uani 1 1 d .
O1 O 0.6578(4) 0.2799(5) 0.8821(3) 0.0310(16) Uani 1 1 d .
O2 O 0.6744(4) 0.2616(4) 0.6704(3) 0.0307(16) Uani 1 1 d .
O3 O 0.1763(4) 0.7429(4) 0.7734(3) 0.0270(15) Uani 1 1 d .
O4 O 0.0892(4) 0.1403(4) 0.5053(3) 0.0269(14) Uani 1 1 d .
O5 O -0.1292(3) 0.3853(5) 0.8131(3) 0.0282(14) Uani 1 1 d .
O6 O 0.3137(4) 0.7186(4) 0.6260(3) 0.0281(15) Uani 1 1 d .
O7 O 0.3880(3) 0.2908(4) 0.9039(2) 0.0152(12) Uani 1 1 d .
O8 O -0.0595(4) 0.5654(4) 0.6344(3) 0.0255(14) Uani 1 1 d .
O9 O 0.5302(4) 0.5413(4) 0.5569(3) 0.0307(15) Uani 1 1 d .
O10 O 0.5256(4) 0.4929(4) 1.0054(3) 0.0253(14) Uani 1 1 d .
O11 O -0.0607(4) 0.1699(4) 0.6524(3) 0.0258(14) Uani 1 1 d .
O12 O 0.0891(4) 0.5374(4) 0.4818(3) 0.0269(14) Uani 1 1 d .
O13 O 0.6620(4) 0.4721(5) 0.8802(3) 0.0280(15) Uani 1 1 d .
O14 O -0.0377(3) 0.3667(4) 0.6439(2) 0.0204(13) Uani 1 1 d .
O15 O 0.5237(3) 0.3825(4) 0.9010(2) 0.0196(12) Uani 1 1 d .
O16 O -0.0226(4) 0.4735(4) 0.7506(3) 0.0219(14) Uani 1 1 d .
O17 O 0.0995(3) 0.3427(4) 0.5120(3) 0.0202(13) Uani 1 1 d .
O18 O 0.5336(4) 0.1436(5) 0.5775(3) 0.0283(15) Uani 1 1 d .
O19 O 0.3833(3) 0.4016(4) 1.0124(2) 0.0224(13) Uani 1 1 d .
O20 O 0.1732(4) 0.0175(4) 0.8101(3) 0.0260(14) Uani 1 1 d .
O21 O 0.2975(3) 0.6253(4) 0.8516(3) 0.0185(12) Uani 1 1 d .
O22 O 0.2340(4) 0.4354(4) 0.4942(3) 0.0246(14) Uani 1 1 d .
O23 O 0.2973(3) 0.1429(4) 0.8768(3) 0.0209(13) Uani 1 1 d .
O24 O 0.6287(3) 0.3710(5) 0.7669(3) 0.0252(14) Uani 1 1 d .
O25 O 0.2205(4) 0.1499(4) 0.6159(3) 0.0219(13) Uani 1 1 d .
O26 O 0.0710(4) 0.2378(4) 0.6117(3) 0.0263(15) Uani 1 1 d .
O27 O 0.5881(4) 0.1423(4) 0.7811(3) 0.0297(15) Uani 1 1 d .
O28 O 0.2345(4) 0.2415(4) 0.5041(3) 0.0248(14) Uani 1 1 d .
O29 O 0.1340(4) 0.5953(4) 0.8421(3) 0.0220(14) Uani 1 1 d .
O30 O 0.1218(4) 0.2029(5) 0.9877(3) 0.0317(16) Uani 1 1 d .
O31 O 0.2302(3) 0.4656(4) 0.7877(2) 0.0156(12) Uani 1 1 d .
O32 O 0.0716(4) 0.4764(4) 0.5984(3) 0.0211(13) Uani 1 1 d .
O33 O 0.5115(4) 0.2456(4) 0.6880(3) 0.0215(14) Uani 1 1 d .
O34 O 0.2178(4) 0.5560(4) 0.5924(3) 0.0216(14) Uani 1 1 d .
O35 O 0.3881(4) 0.4835(4) 0.8945(3) 0.0198(13) Uani 1 1 d .
O36 O 0.1202(4) 0.6033(5) 0.9666(3) 0.0289(15) Uani 1 1 d .
O37 O -0.0210(4) 0.2806(4) 0.7608(3) 0.0217(14) Uani 1 1 d .
O38 O 0.1005(4) 0.1688(4) 0.7329(3) 0.0209(13) Uani 1 1 d .
O39 O 0.1013(4) 0.5764(4) 0.7116(3) 0.0205(13) Uani 1 1 d .
O40 O 0.3327(3) 0.4498(4) 0.6868(3) 0.0152(12) Uani 1 1 d .
O41 O 0.4939(3) 0.2755(4) 0.7987(3) 0.0162(12) Uani 1 1 d .
O42 O 0.3808(3) 0.1709(4) 0.9892(3) 0.0206(13) Uani 1 1 d .
O43 O 0.4969(4) 0.4765(4) 0.7902(3) 0.0191(13) Uani 1 1 d .
O44 O 0.6711(4) 0.4528(4) 0.6624(3) 0.0296(15) Uani 1 1 d .
O45 O 0.1071(3) 0.3724(4) 0.7201(2) 0.0170(12) Uani 1 1 d .
O46 O 0.4317(4) 0.6076(4) 0.7143(3) 0.0201(13) Uani 1 1 d .
O47 O 0.0150(4) 0.4872(4) 0.8810(3) 0.0260(15) Uani 1 1 d .
O48 O 0.3804(4) 0.6252(4) 0.9655(3) 0.0223(13) Uani 1 1 d .
O49 O 0.3811(4) 0.5553(4) 0.5891(3) 0.0221(14) Uani 1 1 d .
O50 O 0.4362(4) 0.1236(4) 0.7410(3) 0.0206(13) Uani 1 1 d .
O51 O 0.5064(4) 0.4690(4) 0.6758(3) 0.0203(13) Uani 1 1 d .
O52 O 0.2709(4) 0.3200(5) 1.0749(3) 0.0396(18) Uani 1 1 d .
O53 O 0.4821(4) 0.1285(5) 1.1050(3) 0.0349(16) Uani 1 1 d .
H53A H 0.4824 0.0728 1.1206 0.042 Uiso 1 1 d R
H53B H 0.4749 0.1768 1.1266 0.042 Uiso 1 1 d R
O54 O 0.5259(3) 0.3466(4) 0.5954(2) 0.0191(12) Uani 1 1 d .
O55 O 0.3657(3) 0.3497(4) 0.5971(2) 0.0181(12) Uani 1 1 d .
O56 O 0.2578(3) 0.2798(4) 0.9430(3) 0.0184(13) Uani 1 1 d .
O57 O 0.3859(4) 0.1453(4) 0.6122(3) 0.0237(14) Uani 1 1 d .
O58 O 0.5870(4) 0.5934(4) 0.7526(3) 0.0254(14) Uani 1 1 d .
O59 O 0.2629(4) 0.1188(4) 0.7431(3) 0.0204(13) Uani 1 1 d .
O60 O 0.2619(3) 0.6191(4) 0.7164(2) 0.0177(12) Uani 1 1 d .
O61 O 0.2299(4) 0.2906(4) 0.7967(3) 0.0176(13) Uani 1 1 d .
O62 O 0.1331(4) 0.1824(4) 0.8649(3) 0.0208(13) Uani 1 1 d .
O63 O 0.5188(4) 0.1477(5) 0.9160(3) 0.0395(18) Uani 1 1 d .
H63A H 0.5307 0.1995 0.8999 0.047 Uiso 1 1 d R
H63B H 0.5143 0.0962 0.8947 0.047 Uiso 1 1 d R
O64 O 0.1245(3) 0.3868(4) 0.8388(2) 0.0177(12) Uani 1 1 d .
O65 O 0.4010(4) 0.2446(4) 0.5052(3) 0.0253(14) Uani 1 1 d .
O66 O 0.0174(4) 0.3035(4) 0.8919(3) 0.0229(14) Uani 1 1 d .
O67 O 0.2818(4) 0.3250(5) 0.4023(3) 0.0336(16) Uani 1 1 d .
O68 O 0.5250(4) 0.3013(4) 1.0172(3) 0.0270(15) Uani 1 1 d .
O69 O 0.2193(3) 0.3542(4) 0.6105(2) 0.0182(12) Uani 1 1 d .
O70 O 0.1555(3) 0.4017(4) 0.9666(3) 0.0217(13) Uani 1 1 d .
O71 O 0.3335(4) 0.2749(4) 0.6963(3) 0.0176(13) Uani 1 1 d .
O72 O 0.3189(4) -0.0038(4) 0.6677(3) 0.0283(15) Uani 1 1 d .
O73 O 0.2575(4) 0.5110(4) 0.9312(3) 0.0223(14) Uani 1 1 d .
O74 O 0.4000(4) 0.4287(4) 0.4954(3) 0.0237(14) Uani 1 1 d .
N2 N -0.1083(5) 0.3691(6) 0.4037(4) 0.035(2) Uani 1 1 d .
N6 N 0.6747(5) 0.3963(8) 0.5064(4) 0.044(2) Uani 1 1 d .
N9 N 0.8112(5) 0.3701(8) 0.0037(4) 0.046(2) Uani 1 1 d U
N10 N 1.1906(6) 0.5931(6) 0.2068(4) 0.041(2) Uani 1 1 d .
C1 C 1.1824(7) 0.6321(8) 0.2606(5) 0.042(3) Uani 1 1 d .
H1 H 1.1547 0.6888 0.2636 0.051 Uiso 1 1 calc R
N11 N 1.2188(6) 0.5791(7) 0.3082(5) 0.051(3) Uani 1 1 d .
H11A H 1.2210 0.5900 0.3476 0.061 Uiso 1 1 calc R
N12 N 0.7094(7) 0.3198(10) 0.0382(5) 0.070(4) Uani 1 1 d .
H12 H 0.6751 0.2828 0.0502 0.084 Uiso 1 1 calc R
C2 C 0.7079(8) 0.4185(14) 0.0379(6) 0.076(5) Uani 1 1 d .
H2 H 0.6688 0.4567 0.0498 0.091 Uiso 1 1 calc R
C3 C 0.7715(9) 0.4486(9) 0.0180(6) 0.055(3) Uani 1 1 d .
H3 H 0.7866 0.5118 0.0143 0.066 Uiso 1 1 calc R
N4 N -0.0812(5) 0.3401(7) 0.5044(4) 0.042(2) Uani 1 1 d .
H4A H -0.0683 0.3482 0.5450 0.051 Uiso 1 1 calc R
N5 N 0.5317(5) 0.3615(7) 0.1845(4) 0.038(2) Uani 1 1 d .
C4 C -0.0906(7) 0.4095(8) 0.4612(5) 0.040(3) Uani 1 1 d .
H4 H -0.0856 0.4745 0.4696 0.048 Uiso 1 1 calc R
C5 C 0.5345(7) 0.4469(7) 0.1600(5) 0.036(2) Uani 1 1 d .
H5 H 0.4889 0.4861 0.1443 0.043 Uiso 1 1 calc R
N7 N 0.6140(6) 0.4690(7) 0.1615(4) 0.048(3) Uani 1 1 d .
H7A H 0.6317 0.5216 0.1494 0.058 Uiso 1 1 calc R
N8 N 0.7893(6) 0.4105(8) 0.5796(4) 0.054(3) Uani 1 1 d .
H8 H 0.8324 0.3969 0.6098 0.065 Uiso 1 1 calc R
C6 C -0.1168(6) 0.4227(8) 0.3430(5) 0.043(3) Uani 1 1 d .
H6A H -0.1554 0.4750 0.3412 0.052 Uiso 1 1 calc R
H6B H -0.1394 0.3807 0.3073 0.052 Uiso 1 1 calc R
C7 C 0.6101(7) 0.3248(8) 0.1999(5) 0.046(3) Uani 1 1 d .
H7 H 0.6255 0.2648 0.2171 0.055 Uiso 1 1 calc R
C8 C 0.5990(8) 0.3487(10) 0.4645(6) 0.067(4) Uani 1 1 d .
H8A H 0.6160 0.2923 0.4452 0.080 Uiso 1 1 calc R
H8B H 0.5625 0.3286 0.4904 0.080 Uiso 1 1 calc R
C9 C 0.6608(7) 0.3905(9) 0.1860(5) 0.049(3) Uani 1 1 d .
H9 H 0.7178 0.3843 0.1919 0.059 Uiso 1 1 calc R
C10 C -0.0338(7) 0.4619(8) 0.3372(5) 0.046(3) Uani 1 1 d .
H10A H -0.0152 0.5087 0.3707 0.056 Uiso 1 1 calc R
H10B H -0.0434 0.4956 0.2969 0.056 Uiso 1 1 calc R
C11 C 0.7687(7) 0.5000(10) 0.5554(6) 0.054(3) Uani 1 1 d .
H11 H 0.7981 0.5563 0.5674 0.065 Uiso 1 1 calc R
C12 C -0.0958(7) 0.2523(8) 0.4734(6) 0.046(3) Uani 1 1 d .
H12A H -0.0944 0.1924 0.4920 0.055 Uiso 1 1 calc R
C13 C 0.7323(8) 0.3468(10) 0.5493(6) 0.054(3) Uani 1 1 d .
H13 H 0.7326 0.2814 0.5566 0.064 Uiso 1 1 calc R
O75 O 0.2752(4) 0.5087(5) 1.0651(3) 0.0422(19) Uani 1 1 d .
O1W O 0.2847(6) 0.6127(6) 0.4388(4) 0.074(3) Uani 1 1 d .
H1WA H 0.2984 0.6704 0.4482 0.089 Uiso 1 1 d R
H1WB H 0.2784 0.5931 0.4008 0.089 Uiso 1 1 d R
N1 N 0.1300(6) 0.1596(7) 0.1995(5) 0.046(2) Uani 1 1 d .
O2W O 0.6503(6) 0.6579(6) 0.6591(4) 0.065(3) Uani 1 1 d .
H2WA H 0.6365 0.6868 0.6235 0.078 Uiso 1 1 d R
H2WB H 0.6977 0.6676 0.6843 0.078 Uiso 1 1 d R
N3 N 0.2332(6) 0.0698(8) 0.1937(6) 0.063(3) Uani 1 1 d .
H3A H 0.2709 0.0264 0.2027 0.076 Uiso 1 1 calc R
C14 C 0.1803(8) 0.0897(8) 0.2264(6) 0.050(3) Uani 1 1 d .
H14 H 0.1780 0.0590 0.2639 0.060 Uiso 1 1 calc R
C15 C 1.2341(7) 0.5104(8) 0.2204(6) 0.048(3) Uani 1 1 d .
H15 H 1.2473 0.4689 0.1911 0.058 Uiso 1 1 calc R
C16 C 1.1512(9) 0.6294(8) 0.1419(6) 0.058(4) Uani 1 1 d .
H16A H 1.1473 0.6983 0.1438 0.069 Uiso 1 1 calc R
H16B H 1.1868 0.6143 0.1142 0.069 Uiso 1 1 calc R
C17 C 0.6985(8) 0.4895(10) 0.5116(5) 0.053(3) Uani 1 1 d .
H17 H 0.6692 0.5389 0.4874 0.063 Uiso 1 1 calc R
C18 C 0.0381(8) 0.3899(12) 0.3406(6) 0.072(4) Uani 1 1 d .
H18A H 0.0888 0.4239 0.3405 0.086 Uiso 1 1 calc R
H18B H 0.0477 0.3530 0.3796 0.086 Uiso 1 1 calc R
C19 C 0.4563(7) 0.3128(8) 0.1948(6) 0.052(3) Uani 1 1 d .
H19A H 0.4142 0.3104 0.1547 0.063 Uiso 1 1 calc R
H19B H 0.4705 0.2476 0.2083 0.063 Uiso 1 1 calc R
C20 C 0.8832(9) 0.3646(12) -0.0227(7) 0.088(4) Uani 1 1 d U
H20A H 0.8703 0.3941 -0.0645 0.105 Uiso 1 1 calc R
H20B H 0.8974 0.2984 -0.0273 0.105 Uiso 1 1 calc R
C21 C 0.7716(8) 0.2938(11) 0.0173(6) 0.065(4) Uani 1 1 d .
H21 H 0.7867 0.2309 0.0124 0.078 Uiso 1 1 calc R
C22 C 0.4219(9) 0.3600(12) 0.2422(6) 0.083(3) Uani 1 1 d U
H22A H 0.3828 0.3162 0.2534 0.099 Uiso 1 1 calc R
H22B H 0.3902 0.4144 0.2217 0.099 Uiso 1 1 calc R
C23 C 0.0620(8) 0.2071(8) 0.2198(6) 0.057(4) Uani 1 1 d .
H23A H 0.0281 0.1592 0.2333 0.069 Uiso 1 1 calc R
H23B H 0.0272 0.2410 0.1839 0.069 Uiso 1 1 calc R
C24 C -0.1121(7) 0.2721(8) 0.4114(6) 0.051(3) Uani 1 1 d .
H24 H -0.1240 0.2274 0.3786 0.062 Uiso 1 1 calc R
C25 C 0.2194(10) 0.1273(12) 0.1445(9) 0.092(6) Uani 1 1 d .
H25 H 0.2493 0.1279 0.1137 0.110 Uiso 1 1 calc R
C26 C 0.1539(11) 0.1866(12) 0.1452(8) 0.103(7) Uani 1 1 d .
H26 H 0.1309 0.2339 0.1160 0.123 Uiso 1 1 calc R
C27 C 1.2546(7) 0.4996(10) 0.2842(7) 0.063(4) Uani 1 1 d .
H27 H 1.2857 0.4506 0.3077 0.076 Uiso 1 1 calc R
C28 C 0.0937(10) 0.2754(10) 0.2731(7) 0.081(5) Uani 1 1 d .
H28A H 0.1307 0.3213 0.2613 0.098 Uiso 1 1 calc R
H28B H 0.1241 0.2414 0.3108 0.098 Uiso 1 1 calc R
C29 C 1.0661(8) 0.4912(14) 0.1022(8) 0.098(6) Uani 1 1 d .
H29A H 1.0894 0.4596 0.1425 0.118 Uiso 1 1 calc R
H29B H 1.1025 0.4779 0.0748 0.118 Uiso 1 1 calc R
C30 C 0.4887(10) 0.3604(13) 0.3627(7) 0.102(4) Uani 1 1 d U
H30A H 0.5034 0.2935 0.3627 0.123 Uiso 1 1 calc R
H30B H 0.4358 0.3644 0.3734 0.123 Uiso 1 1 calc R
C31 C 0.5545(8) 0.4115(12) 0.4150(6) 0.085(5) Uani 1 1 d .
H31A H 0.5939 0.4427 0.3955 0.102 Uiso 1 1 calc R
H31B H 0.5275 0.4605 0.4340 0.102 Uiso 1 1 calc R
C32 C 1.0676(10) 0.5904(12) 0.1134(7) 0.083(5) Uani 1 1 d .
H32A H 1.0323 0.6044 0.1415 0.100 Uiso 1 1 calc R
H32B H 1.0444 0.6227 0.0733 0.100 Uiso 1 1 calc R
C33 C 0.0160(10) 0.3282(12) 0.2870(7) 0.100(6) Uani 1 1 d .
H33A H -0.0115 0.3651 0.2498 0.121 Uiso 1 1 calc R
H33B H -0.0230 0.2810 0.2944 0.121 Uiso 1 1 calc R
C34 C 0.9876(11) 0.4486(14) 0.0741(8) 0.116(4) Uani 1 1 d DU
H34A H 0.9839 0.3972 0.1032 0.139 Uiso 1 1 calc R
H34B H 0.9480 0.4961 0.0802 0.139 Uiso 1 1 calc R
C35 C 0.4792(10) 0.3948(14) 0.3035(8) 0.110(4) Uani 1 1 d U
H35A H 0.5343 0.3933 0.2962 0.132 Uiso 1 1 calc R
H35B H 0.4658 0.4618 0.3062 0.132 Uiso 1 1 calc R
C36 C 0.9543(11) 0.4141(14) 0.0198(8) 0.119(4) Uani 1 1 d DU
H36A H 0.9989 0.3729 0.0148 0.142 Uiso 1 1 calc R
H36B H 0.9579 0.4691 -0.0064 0.142 Uiso 1 1 calc R
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'
Ca Ca 0.2262 0.3064 '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'
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'
N N 0.0061 0.0033 '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'
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
O20 Mo1 O59 99.1(3) . .
O20 Mo1 O38 101.0(3) . .
O59 Mo1 O38 93.1(2) . .
O20 Mo1 O62 93.9(3) . .
O59 Mo1 O62 166.2(2) . .
O38 Mo1 O62 89.2(2) . .
O20 Mo1 O23 95.9(3) . .
O59 Mo1 O23 90.9(2) . .
O38 Mo1 O23 161.7(2) . .
O62 Mo1 O23 82.9(2) . .
O20 Mo1 O61 173.7(3) . .
O59 Mo1 O61 83.5(2) . .
O38 Mo1 O61 84.5(2) . .
O62 Mo1 O61 83.1(2) . .
O23 Mo1 O61 78.2(2) . .
O6 Mo2 O60 99.5(3) . .
O6 Mo2 O34 101.3(3) . .
O60 Mo2 O34 93.8(2) . .
O6 Mo2 O49 94.3(3) . .
O60 Mo2 O49 165.5(2) . .
O34 Mo2 O49 87.9(2) . .
O6 Mo2 O46 96.4(3) . .
O60 Mo2 O46 91.6(2) . .
O34 Mo2 O46 160.3(2) . .
O49 Mo2 O46 82.3(2) . .
O6 Mo2 O40 172.8(3) . .
O60 Mo2 O40 83.7(2) . .
O34 Mo2 O40 84.9(2) . .
O49 Mo2 O40 82.2(2) . .
O46 Mo2 O40 76.9(2) . .
O8 Mo3 O39 101.4(3) . .
O8 Mo3 O32 101.2(3) . .
O39 Mo3 O32 93.2(2) . .
O8 Mo3 O14 99.2(3) . .
O39 Mo3 O14 158.1(2) . .
O32 Mo3 O14 89.9(2) . .
O8 Mo3 O16 91.8(3) . .
O39 Mo3 O16 89.3(2) . .
O32 Mo3 O16 166.0(2) . .
O14 Mo3 O16 82.8(2) . .
O8 Mo3 O45 168.0(2) . .
O39 Mo3 O45 85.7(2) . .
O32 Mo3 O45 88.0(2) . .
O14 Mo3 O45 72.8(2) . .
O16 Mo3 O45 78.5(2) . .
O13 Mo4 O1 104.3(3) . .
O13 Mo4 O15 99.8(3) . .
O1 Mo4 O15 100.1(3) . .
O13 Mo4 O24 97.7(3) . .
O1 Mo4 O24 96.0(3) . .
O15 Mo4 O24 152.5(2) . .
O13 Mo4 O41 166.6(3) . .
O1 Mo4 O41 89.0(3) . .
O15 Mo4 O41 75.7(2) . .
O24 Mo4 O41 82.5(2) . .
O13 Mo4 O43 92.2(3) . .
O1 Mo4 O43 163.5(3) . .
O15 Mo4 O43 77.6(2) . .
O24 Mo4 O43 80.7(2) . .
O41 Mo4 O43 74.51(18) . .
O13 Mo4 Ca1 125.9(2) . .
O1 Mo4 Ca1 122.8(2) . .
O15 Mo4 Ca1 50.54(17) . .
O24 Mo4 Ca1 101.93(16) . .
O41 Mo4 Ca1 41.77(13) . .
O43 Mo4 Ca1 43.58(14) . .
O3 Mo5 O60 99.1(3) . .
O3 Mo5 O39 101.9(3) . .
O60 Mo5 O39 91.3(2) . .
O3 Mo5 O29 94.3(3) . .
O60 Mo5 O29 166.3(2) . .
O39 Mo5 O29 88.5(2) . .
O3 Mo5 O21 96.6(3) . .
O60 Mo5 O21 92.4(2) . .
O39 Mo5 O21 160.3(2) . .
O29 Mo5 O21 83.3(2) . .
O3 Mo5 O31 173.7(3) . .
O60 Mo5 O31 83.2(2) . .
O39 Mo5 O31 83.8(2) . .
O29 Mo5 O31 83.2(2) . .
O21 Mo5 O31 77.5(2) . .
O12 Mo6 O32 100.5(3) . .
O12 Mo6 O34 101.1(3) . .
O32 Mo6 O34 91.2(2) . .
O12 Mo6 O17 101.1(3) . .
O32 Mo6 O17 93.6(2) . .
O34 Mo6 O17 156.1(2) . .
O12 Mo6 O22 91.7(3) . .
O32 Mo6 O22 167.8(2) . .
O34 Mo6 O22 87.0(2) . .
O17 Mo6 O22 83.5(2) . .
O12 Mo6 O69 169.2(2) . .
O32 Mo6 O69 88.8(2) . .
O34 Mo6 O69 84.1(2) . .
O17 Mo6 O69 72.5(2) . .
O22 Mo6 O69 79.1(2) . .
O10 Mo7 O68 103.0(3) . .
O10 Mo7 O15 98.0(3) . .
O68 Mo7 O15 98.7(3) . .
O10 Mo7 O19 96.2(3) . .
O68 Mo7 O19 95.5(3) . .
O15 Mo7 O19 157.1(2) . .
O10 Mo7 O7 164.6(2) . .
O68 Mo7 O7 92.2(3) . .
O15 Mo7 O7 77.2(2) . .
O19 Mo7 O7 84.3(2) . .
O10 Mo7 O35 91.3(2) . .
O68 Mo7 O35 165.7(3) . .
O15 Mo7 O35 78.0(2) . .
O19 Mo7 O35 83.7(2) . .
O7 Mo7 O35 73.46(19) . .
O10 Mo7 Ca1 123.7(2) . .
O68 Mo7 Ca1 125.7(2) . .
O15 Mo7 Ca1 52.58(16) . .
O19 Mo7 Ca1 104.48(17) . .
O7 Mo7 Ca1 42.16(14) . .
O35 Mo7 Ca1 41.78(14) . .
O4 Mo8 O26 100.2(3) . .
O4 Mo8 O25 101.8(3) . .
O26 Mo8 O25 92.4(2) . .
O4 Mo8 O17 102.7(3) . .
O26 Mo8 O17 91.6(2) . .
O25 Mo8 O17 154.0(2) . .
O4 Mo8 O28 93.6(3) . .
O26 Mo8 O28 166.0(3) . .
O25 Mo8 O28 87.3(2) . .
O17 Mo8 O28 82.8(2) . .
O4 Mo8 O69 170.6(2) . .
O26 Mo8 O69 87.4(2) . .
O25 Mo8 O69 83.3(2) . .
O17 Mo8 O69 71.3(2) . .
O28 Mo8 O69 78.7(2) . .
O5 Mo9 O16 104.6(3) . .
O5 Mo9 O37 103.8(3) . .
O16 Mo9 O37 96.6(2) . .
O5 Mo9 O66 96.6(3) . .
O16 Mo9 O66 155.5(2) . .
O37 Mo9 O66 90.1(2) . .
O5 Mo9 O47 96.8(3) . .
O16 Mo9 O47 88.9(3) . .
O37 Mo9 O47 156.5(3) . .
O66 Mo9 O47 76.3(2) . .
O5 Mo9 O64 163.3(2) . .
O16 Mo9 O64 86.5(2) . .
O37 Mo9 O64 86.9(2) . .
O66 Mo9 O64 70.3(2) . .
O47 Mo9 O64 70.5(2) . .
O9 Mo10 O49 104.2(3) . .
O9 Mo10 O74 102.9(3) . .
O49 Mo10 O74 100.7(3) . .
O9 Mo10 O54 97.3(3) . .
O49 Mo10 O54 150.9(2) . .
O74 Mo10 O54 93.2(2) . .
O9 Mo10 O51 96.1(3) . .
O49 Mo10 O51 85.8(2) . .
O74 Mo10 O51 157.6(2) . .
O54 Mo10 O51 72.5(2) . .
O9 Mo10 O55 169.7(3) . .
O49 Mo10 O55 85.9(2) . .
O74 Mo10 O55 76.5(2) . .
O54 Mo10 O55 72.50(19) . .
O51 Mo10 O55 82.59(19) . .
O11 Mo11 O26 100.2(3) . .
O11 Mo11 O38 103.0(3) . .
O26 Mo11 O38 92.1(2) . .
O11 Mo11 O14 99.2(3) . .
O26 Mo11 O14 91.4(2) . .
O38 Mo11 O14 156.4(2) . .
O11 Mo11 O37 92.8(3) . .
O26 Mo11 O37 167.0(3) . .
O38 Mo11 O37 86.5(2) . .
O14 Mo11 O37 84.9(2) . .
O11 Mo11 O45 168.2(2) . .
O26 Mo11 O45 88.2(2) . .
O38 Mo11 O45 84.7(2) . .
O14 Mo11 O45 72.1(2) . .
O37 Mo11 O45 78.7(2) . .
O67 Mo12 O28 105.7(3) . .
O67 Mo12 O22 104.9(3) . .
O28 Mo12 O22 97.8(3) . .
O67 Mo12 O65 95.4(3) . .
O28 Mo12 O65 90.6(3) . .
O22 Mo12 O65 154.9(3) . .
O67 Mo12 O74 94.7(3) . .
O28 Mo12 O74 156.4(3) . .
O22 Mo12 O74 88.1(3) . .
O65 Mo12 O74 75.5(2) . .
O67 Mo12 O55 161.4(2) . .
O28 Mo12 O55 87.4(2) . .
O22 Mo12 O55 85.8(2) . .
O65 Mo12 O55 70.9(2) . .
O74 Mo12 O55 70.13(19) . .
O72 Mo13 O59 98.5(3) . .
O72 Mo13 O25 101.5(3) . .
O59 Mo13 O25 92.3(2) . .
O72 Mo13 O57 94.7(3) . .
O59 Mo13 O57 166.3(2) . .
O25 Mo13 O57 88.9(2) . .
O72 Mo13 O50 95.5(3) . .
O59 Mo13 O50 93.6(2) . .
O25 Mo13 O50 161.0(2) . .
O57 Mo13 O50 81.2(2) . .
O72 Mo13 O71 172.7(3) . .
O59 Mo13 O71 84.3(2) . .
O25 Mo13 O71 85.2(2) . .
O57 Mo13 O71 82.1(2) . .
O50 Mo13 O71 77.5(2) . .
O36 Mo14 O29 104.1(3) . .
O36 Mo14 O47 102.3(3) . .
O29 Mo14 O47 100.4(3) . .
O36 Mo14 O70 98.4(3) . .
O29 Mo14 O70 150.2(2) . .
O47 Mo14 O70 93.4(2) . .
O36 Mo14 O73 96.1(3) . .
O29 Mo14 O73 85.2(2) . .
O47 Mo14 O73 158.7(2) . .
O70 Mo14 O73 73.2(2) . .
O36 Mo14 O64 170.3(2) . .
O29 Mo14 O64 85.6(2) . .
O47 Mo14 O64 75.3(2) . .
O70 Mo14 O64 72.5(2) . .
O73 Mo14 O64 84.74(19) . .
O2 Mo15 O44 103.4(3) . .
O2 Mo15 O24 105.6(3) . .
O44 Mo15 O24 101.9(3) . .
O2 Mo15 O54 98.9(3) . .
O44 Mo15 O54 100.5(3) . .
O24 Mo15 O54 141.6(2) . .
O2 Mo15 O33 86.6(3) . .
O44 Mo15 O33 166.7(3) . .
O24 Mo15 O33 83.3(2) . .
O54 Mo15 O33 69.0(2) . .
O2 Mo15 O51 166.1(3) . .
O44 Mo15 O51 86.1(3) . .
O24 Mo15 O51 81.7(2) . .
O54 Mo15 O51 69.1(2) . .
O33 Mo15 O51 82.54(19) . .
O18 Mo16 O57 104.7(3) . .
O18 Mo16 O65 102.7(3) . .
O57 Mo16 O65 100.1(3) . .
O18 Mo16 O54 98.7(3) . .
O57 Mo16 O54 149.8(2) . .
O65 Mo16 O54 93.1(2) . .
O18 Mo16 O33 96.4(3) . .
O57 Mo16 O33 85.9(2) . .
O65 Mo16 O33 157.7(2) . .
O54 Mo16 O33 72.6(2) . .
O18 Mo16 O55 170.4(2) . .
O57 Mo16 O55 85.0(2) . .
O65 Mo16 O55 75.6(2) . .
O54 Mo16 O55 72.11(19) . .
O33 Mo16 O55 83.7(2) . .
O30 Mo17 O62 103.9(3) . .
O30 Mo17 O66 102.3(3) . .
O62 Mo17 O66 99.4(3) . .
O30 Mo17 O70 99.6(3) . .
O62 Mo17 O70 151.1(2) . .
O66 Mo17 O70 91.9(2) . .
O30 Mo17 O56 97.0(3) . .
O62 Mo17 O56 86.2(2) . .
O66 Mo17 O56 157.9(2) . .
O70 Mo17 O56 74.2(2) . .
O30 Mo17 O64 170.6(3) . .
O62 Mo17 O64 85.3(2) . .
O66 Mo17 O64 74.2(2) . .
O70 Mo17 O64 72.1(2) . .
O56 Mo17 O64 85.03(19) . .
O75 Mo18 O52 101.8(3) . .
O75 Mo18 O19 103.2(3) . .
O52 Mo18 O19 104.0(3) . .
O75 Mo18 O70 102.8(3) . .
O52 Mo18 O70 99.4(3) . .
O19 Mo18 O70 140.3(2) . .
O75 Mo18 O73 86.5(3) . .
O52 Mo18 O73 167.9(3) . .
O19 Mo18 O73 82.4(2) . .
O70 Mo18 O73 69.9(2) . .
O75 Mo18 O56 169.9(3) . .
O52 Mo18 O56 85.9(3) . .
O19 Mo18 O56 81.0(2) . .
O70 Mo18 O56 69.2(2) . .
O73 Mo18 O56 85.02(18) . .
O42 Cu1 O48 178.6(2) . 2_647
O42 Cu1 O48 178.6(2) . 2_647
O48 Cu1 O48 0.0(5) 2_647 2_647
O42 Cu1 O53 83.5(2) . .
O48 Cu1 O53 97.4(2) 2_647 .
O48 Cu1 O53 97.4(2) 2_647 .
O42 Cu1 O63 97.9(2) . .
O48 Cu1 O63 81.3(2) 2_647 .
O48 Cu1 O63 81.3(2) 2_647 .
O53 Cu1 O63 173.5(3) . .
O42 Cu1 O68 90.5(2) . .
O48 Cu1 O68 88.2(2) 2_647 .
O48 Cu1 O68 88.2(2) 2_647 .
O53 Cu1 O68 98.2(2) . .
O63 Cu1 O68 88.1(2) . .
O42 Cu1 O10 89.3(2) . 2_647
O48 Cu1 O10 91.8(2) 2_647 2_647
O48 Cu1 O10 91.8(2) 2_647 2_647
O53 Cu1 O10 88.9(2) . 2_647
O63 Cu1 O10 84.8(2) . 2_647
O68 Cu1 O10 172.8(2) . 2_647
O35 Ca1 O7 65.93(18) . .
O35 Ca1 O41 114.70(19) . .
O7 Ca1 O41 79.94(18) . .
O35 Ca1 O31 73.89(18) . .
O7 Ca1 O31 103.58(18) . .
O41 Ca1 O31 171.33(19) . .
O35 Ca1 O40 119.71(19) . .
O7 Ca1 O40 171.92(19) . .
O41 Ca1 O40 101.55(17) . .
O31 Ca1 O40 73.86(17) . .
O35 Ca1 O61 103.45(18) . .
O7 Ca1 O61 73.17(18) . .
O41 Ca1 O61 117.90(19) . .
O31 Ca1 O61 56.75(17) . .
O40 Ca1 O61 99.32(18) . .
O35 Ca1 O43 79.19(18) . .
O7 Ca1 O43 114.69(19) . .
O41 Ca1 O43 66.78(17) . .
O31 Ca1 O43 117.69(19) . .
O40 Ca1 O43 72.93(18) . .
O61 Ca1 O43 171.95(19) . .
O35 Ca1 O71 173.6(2) . .
O7 Ca1 O71 117.47(19) . .
O41 Ca1 O71 71.61(18) . .
O31 Ca1 O71 99.82(18) . .
O40 Ca1 O71 56.33(17) . .
O61 Ca1 O71 73.34(17) . .
O43 Ca1 O71 103.26(17) . .
O35 Ca1 O15 57.82(17) . .
O7 Ca1 O15 57.12(16) . .
O41 Ca1 O15 56.89(17) . .
O31 Ca1 O15 131.68(17) . .
O40 Ca1 O15 130.33(17) . .
O61 Ca1 O15 130.29(17) . .
O43 Ca1 O15 57.58(17) . .
O71 Ca1 O15 128.50(17) . .
O35 Ca1 P5 89.64(14) . .
O7 Ca1 P5 89.27(14) . .
O41 Ca1 P5 145.53(15) . .
O31 Ca1 P5 28.44(13) . .
O40 Ca1 P5 85.09(13) . .
O61 Ca1 P5 28.37(13) . .
O43 Ca1 P5 145.53(15) . .
O71 Ca1 P5 85.07(13) . .
O15 Ca1 P5 139.48(11) . .
O35 Ca1 P6 147.18(15) . .
O7 Ca1 P6 145.03(15) . .
O41 Ca1 P6 88.07(14) . .
O31 Ca1 P6 84.61(13) . .
O40 Ca1 P6 28.19(13) . .
O61 Ca1 P6 84.09(13) . .
O43 Ca1 P6 89.67(14) . .
O71 Ca1 P6 28.28(13) . .
O15 Ca1 P6 138.20(11) . .
P5 Ca1 P6 82.28(6) . .
O35 Ca1 Mo7 37.46(14) . .
O7 Ca1 Mo7 37.50(13) . .
O41 Ca1 Mo7 82.48(13) . .
O31 Ca1 Mo7 105.19(13) . .
O40 Ca1 Mo7 150.36(14) . .
O61 Ca1 Mo7 104.63(13) . .
O43 Ca1 Mo7 82.15(13) . .
O71 Ca1 Mo7 148.26(14) . .
O15 Ca1 Mo7 31.20(9) . .
P5 Ca1 Mo7 108.30(6) . .
P6 Ca1 Mo7 169.36(6) . .
O43 P1 O46 112.0(3) . .
O43 P1 O51 110.4(3) . .
O46 P1 O51 111.8(3) . .
O43 P1 O58 106.9(3) . .
O46 P1 O58 107.8(3) . .
O51 P1 O58 107.7(3) . .
O21 P2 O35 109.8(3) . .
O21 P2 O48 108.3(3) . .
O35 P2 O48 110.0(3) . .
O21 P2 O73 110.7(3) . .
O35 P2 O73 108.2(3) . .
O48 P2 O73 109.8(3) . .
O42 P3 O7 110.0(3) . .
O42 P3 O23 108.7(3) . .
O7 P3 O23 109.4(3) . .
O42 P3 O56 110.4(3) . .
O7 P3 O56 107.7(3) . .
O23 P3 O56 110.7(3) . .
O50 P4 O41 113.0(3) . .
O50 P4 O33 112.7(3) . .
O41 P4 O33 109.6(3) . .
O50 P4 O27 105.5(3) . .
O41 P4 O27 108.3(3) . .
O33 P4 O27 107.4(3) . .
O61 P5 O31 106.6(3) . .
O61 P5 O45 111.4(3) . .
O31 P5 O45 111.1(3) . .
O61 P5 O64 110.6(3) . .
O31 P5 O64 110.3(3) . .
O45 P5 O64 106.9(3) . .
O61 P5 Ca1 53.8(2) . .
O31 P5 Ca1 53.0(2) . .
O45 P5 Ca1 124.1(2) . .
O64 P5 Ca1 129.0(2) . .
O40 P6 O71 106.3(3) . .
O40 P6 O69 111.8(3) . .
O71 P6 O69 111.7(3) . .
O40 P6 O55 110.1(3) . .
O71 P6 O55 110.0(3) . .
O69 P6 O55 107.0(3) . .
O40 P6 Ca1 52.9(2) . .
O71 P6 Ca1 53.7(2) . .
O69 P6 Ca1 122.8(2) . .
O55 P6 Ca1 130.2(2) . .
P3 O7 Mo7 121.5(3) . .
P3 O7 Ca1 132.0(3) . .
Mo7 O7 Ca1 100.3(2) . .
Mo7 O10 Cu1 131.5(3) . 2_657
Mo3 O14 Mo11 119.7(3) . .
Mo4 O15 Mo7 164.4(3) . .
Mo4 O15 Ca1 99.3(2) . .
Mo7 O15 Ca1 96.23(19) . .
Mo9 O16 Mo3 140.4(3) . .
Mo6 O17 Mo8 123.1(3) . .
Mo18 O19 Mo7 158.5(3) . .
P2 O21 Mo5 135.6(3) . .
Mo12 O22 Mo6 138.2(3) . .
P3 O23 Mo1 134.1(3) . .
Mo15 O24 Mo4 160.0(3) . .
Mo13 O25 Mo8 160.5(3) . .
Mo11 O26 Mo8 169.9(4) . .
Mo12 O28 Mo8 139.3(3) . .
Mo14 O29 Mo5 148.7(3) . .
P5 O31 Mo5 129.1(3) . .
P5 O31 Ca1 98.6(3) . .
Mo5 O31 Ca1 132.1(2) . .
Mo6 O32 Mo3 169.3(4) . .
P4 O33 Mo16 135.5(3) . .
P4 O33 Mo15 125.2(3) . .
Mo16 O33 Mo15 98.4(2) . .
Mo2 O34 Mo6 159.9(3) . .
P2 O35 Mo7 122.8(3) . .
P2 O35 Ca1 130.7(3) . .
Mo7 O35 Ca1 100.8(2) . .
Mo9 O37 Mo11 139.1(3) . .
Mo1 O38 Mo11 159.8(3) . .
Mo3 O39 Mo5 159.2(3) . .
P6 O40 Mo2 127.8(3) . .
P6 O40 Ca1 98.9(3) . .
Mo2 O40 Ca1 132.6(2) . .
P4 O41 Mo4 123.6(3) . .
P4 O41 Ca1 129.7(3) . .
Mo4 O41 Ca1 100.3(2) . .
P3 O42 Cu1 126.4(3) . .
P1 O43 Mo4 125.9(3) . .
P1 O43 Ca1 125.7(3) . .
Mo4 O43 Ca1 98.2(2) . .
P5 O45 Mo3 128.6(3) . .
P5 O45 Mo11 128.6(3) . .
Mo3 O45 Mo11 95.33(19) . .
P1 O46 Mo2 133.4(3) . .
Mo14 O47 Mo9 123.6(3) . .
P2 O48 Cu1 126.0(3) . 2_657
Mo10 O49 Mo2 148.4(3) . .
P4 O50 Mo13 132.6(3) . .
P1 O51 Mo10 135.6(3) . .
P1 O51 Mo15 123.6(3) . .
Mo10 O51 Mo15 98.1(2) . .
Mo15 O54 Mo16 113.1(2) . .
Mo15 O54 Mo10 112.3(3) . .
Mo16 O54 Mo10 115.9(2) . .
P6 O55 Mo10 126.1(3) . .
P6 O55 Mo16 126.3(3) . .
Mo10 O55 Mo16 94.09(17) . .
P6 O55 Mo12 120.2(3) . .
Mo10 O55 Mo12 90.19(17) . .
Mo16 O55 Mo12 89.36(17) . .
P3 O56 Mo17 137.2(3) . .
P3 O56 Mo18 124.6(3) . .
Mo17 O56 Mo18 97.2(2) . .
Mo16 O57 Mo13 149.1(3) . .
Mo13 O59 Mo1 170.4(4) . .
Mo2 O60 Mo5 171.0(3) . .
P5 O61 Mo1 128.7(3) . .
P5 O61 Ca1 97.9(3) . .
Mo1 O61 Ca1 133.2(2) . .
Mo17 O62 Mo1 148.3(3) . .
P5 O64 Mo14 126.9(3) . .
P5 O64 Mo9 120.3(3) . .
Mo14 O64 Mo9 89.87(17) . .
P5 O64 Mo17 126.0(3) . .
Mo14 O64 Mo17 93.55(17) . .
Mo9 O64 Mo17 89.47(16) . .
Mo16 O65 Mo12 122.8(3) . .
Mo17 O66 Mo9 124.8(3) . .
Mo7 O68 Cu1 130.2(3) . .
P6 O69 Mo6 129.8(3) . .
P6 O69 Mo8 129.2(3) . .
Mo6 O69 Mo8 92.94(19) . .
Mo18 O70 Mo17 112.7(3) . .
Mo18 O70 Mo14 112.1(3) . .
Mo17 O70 Mo14 117.0(3) . .
P6 O71 Mo13 128.4(3) . .
P6 O71 Ca1 98.0(3) . .
Mo13 O71 Ca1 132.9(2) . .
P2 O73 Mo14 137.1(4) . .
P2 O73 Mo18 124.4(3) . .
Mo14 O73 Mo18 97.6(2) . .
Mo10 O74 Mo12 122.1(3) . .
C4 N2 C24 108.2(9) . .
C4 N2 C6 124.2(9) . .
C24 N2 C6 127.5(9) . .
C13 N6 C17 107.2(10) . .
C13 N6 C8 121.9(11) . .
C17 N6 C8 130.9(11) . .
C21 N9 C3 107.6(10) . .
C21 N9 C20 123.4(12) . .
C3 N9 C20 128.9(12) . .
C1 N10 C15 109.2(10) . .
C1 N10 C16 125.1(9) . .
C15 N10 C16 125.5(10) . .
N11 C1 N10 109.6(10) . .
C1 N11 C27 108.2(10) . .
C21 N12 C2 107.3(12) . .
C3 C2 N12 108.0(13) . .
C2 C3 N9 107.2(13) . .
C4 N4 C12 109.2(9) . .
C5 N5 C7 108.2(9) . .
C5 N5 C19 126.4(10) . .
C7 N5 C19 125.4(9) . .
N2 C4 N4 107.9(9) . .
N5 C5 N7 109.5(10) . .
C5 N7 C9 106.3(9) . .
C13 N8 C11 110.0(10) . .
N2 C6 C10 111.8(8) . .
C9 C7 N5 107.8(9) . .
C31 C8 N6 111.9(11) . .
C7 C9 N7 108.1(9) . .
C6 C10 C18 117.8(10) . .
C17 C11 N8 105.3(12) . .
C24 C12 N4 105.7(10) . .
N6 C13 N8 106.7(11) . .
C14 N1 C26 106.8(11) . .
C14 N1 C23 130.5(10) . .
C26 N1 C23 122.6(11) . .
C14 N3 C25 108.1(11) . .
N3 C14 N1 111.1(11) . .
C27 C15 N10 107.5(11) . .
C32 C16 N10 114.4(11) . .
C11 C17 N6 110.8(12) . .
C33 C18 C10 108.7(11) . .
C22 C19 N5 113.3(10) . .
N9 C20 C36 109.9(12) . .
N12 C21 N9 109.9(13) . .
C19 C22 C35 119.6(13) . .
N1 C23 C28 112.0(11) . .
C12 C24 N2 108.9(10) . .
N3 C25 C26 109.8(12) . .
C25 C26 N1 104.1(13) . .
C15 C27 N11 105.5(11) . .
C23 C28 C33 107.7(13) . .
C32 C29 C34 117.4(16) . .
C35 C30 C31 115.3(14) . .
C8 C31 C30 113.7(13) . .
C29 C32 C16 114.3(13) . .
C18 C33 C28 112.7(13) . .
C36 C34 C29 134.1(18) . .
C30 C35 C22 128.4(16) . .
C34 C36 C20 148.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O20 1.700(6) .
Mo1 O59 1.888(5) .
Mo1 O38 1.901(6) .
Mo1 O62 2.060(5) .
Mo1 O23 2.078(6) .
Mo1 O61 2.278(5) .
Mo2 O6 1.692(6) .
Mo2 O60 1.871(5) .
Mo2 O34 1.892(6) .
Mo2 O49 2.055(5) .
Mo2 O46 2.094(6) .
Mo2 O40 2.296(5) .
Mo3 O8 1.700(6) .
Mo3 O39 1.888(6) .
Mo3 O32 1.913(5) .
Mo3 O14 1.982(6) .
Mo3 O16 2.119(6) .
Mo3 O45 2.305(5) .
Mo4 O13 1.701(6) .
Mo4 O1 1.712(6) .
Mo4 O15 1.904(5) .
Mo4 O24 1.968(5) .
Mo4 O41 2.333(6) .
Mo4 O43 2.335(6) .
Mo4 Ca1 3.737(2) .
Mo5 O3 1.708(6) .
Mo5 O60 1.880(5) .
Mo5 O39 1.922(6) .
Mo5 O29 2.028(5) .
Mo5 O21 2.055(6) .
Mo5 O31 2.283(6) .
Mo6 O12 1.699(6) .
Mo6 O32 1.881(5) .
Mo6 O34 1.917(6) .
Mo6 O17 1.925(6) .
Mo6 O22 2.127(6) .
Mo6 O69 2.321(5) .
Mo7 O10 1.718(6) .
Mo7 O68 1.731(6) .
Mo7 O15 1.906(5) .
Mo7 O19 1.948(5) .
Mo7 O7 2.264(5) .
Mo7 O35 2.265(6) .
Mo7 Ca1 3.659(2) .
Mo8 O4 1.697(6) .
Mo8 O26 1.904(6) .
Mo8 O25 1.922(6) .
Mo8 O17 1.940(6) .
Mo8 O28 2.139(5) .
Mo8 O69 2.366(5) .
Mo9 O5 1.709(5) .
Mo9 O16 1.811(6) .
Mo9 O37 1.823(6) .
Mo9 O66 2.085(6) .
Mo9 O47 2.101(6) .
Mo9 O64 2.457(5) .
Mo10 O9 1.693(6) .
Mo10 O49 1.797(5) .
Mo10 O74 1.810(6) .
Mo10 O54 2.102(6) .
Mo10 O51 2.171(6) .
Mo10 O55 2.412(5) .
Mo11 O11 1.680(6) .
Mo11 O26 1.887(6) .
Mo11 O38 1.903(6) .
Mo11 O14 1.984(6) .
Mo11 O37 2.104(5) .
Mo11 O45 2.335(5) .
Mo12 O67 1.702(6) .
Mo12 O28 1.794(5) .
Mo12 O22 1.824(6) .
Mo12 O65 2.093(6) .
Mo12 O74 2.136(6) .
Mo12 O55 2.467(5) .
Mo13 O72 1.689(6) .
Mo13 O59 1.870(5) .
Mo13 O25 1.882(6) .
Mo13 O57 2.081(5) .
Mo13 O50 2.105(6) .
Mo13 O71 2.274(6) .
Mo14 O36 1.699(6) .
Mo14 O29 1.815(6) .
Mo14 O47 1.820(6) .
Mo14 O70 2.098(6) .
Mo14 O73 2.173(6) .
Mo14 O64 2.439(6) .
Mo15 O2 1.705(6) .
Mo15 O44 1.717(6) .
Mo15 O24 1.870(6) .
Mo15 O54 2.042(5) .
Mo15 O33 2.382(6) .
Mo15 O51 2.383(6) .
Mo16 O18 1.692(6) .
Mo16 O57 1.783(6) .
Mo16 O65 1.835(6) .
Mo16 O54 2.088(6) .
Mo16 O33 2.167(6) .
Mo16 O55 2.441(5) .
Mo17 O30 1.695(6) .
Mo17 O62 1.779(6) .
Mo17 O66 1.819(6) .
Mo17 O70 2.091(6) .
Mo17 O56 2.145(6) .
Mo17 O64 2.461(5) .
Mo18 O75 1.710(7) .
Mo18 O52 1.714(6) .
Mo18 O19 1.865(5) .
Mo18 O70 2.038(5) .
Mo18 O73 2.382(6) .
Mo18 O56 2.429(6) .
Cu1 O42 1.948(6) .
Cu1 O48 1.955(6) 2_647
Cu1 O48 1.955(6) 2_647
Cu1 O53 2.122(6) .
Cu1 O63 2.194(6) .
Cu1 O68 2.207(6) .
Cu1 O10 2.210(6) 2_647
Ca1 O35 2.482(6) .
Ca1 O7 2.497(6) .
Ca1 O41 2.530(6) .
Ca1 O31 2.578(6) .
Ca1 O40 2.596(6) .
Ca1 O61 2.600(6) .
Ca1 O43 2.603(6) .
Ca1 O71 2.615(6) .
Ca1 O15 2.923(6) .
Ca1 P5 3.193(3) .
Ca1 P6 3.213(3) .
P1 O43 1.518(6) .
P1 O46 1.526(6) .
P1 O51 1.566(6) .
P1 O58 1.590(6) .
P2 O21 1.542(6) .
P2 O35 1.547(6) .
P2 O48 1.550(6) .
P2 O73 1.575(6) .
P3 O42 1.530(6) .
P3 O7 1.555(6) .
P3 O23 1.563(6) .
P3 O56 1.576(6) .
P4 O50 1.511(6) .
P4 O41 1.526(6) .
P4 O33 1.566(6) .
P4 O27 1.596(6) .
P5 O61 1.531(6) .
P5 O31 1.537(6) .
P5 O45 1.564(5) .
P5 O64 1.581(5) .
P6 O40 1.537(6) .
P6 O71 1.537(6) .
P6 O69 1.547(5) .
P6 O55 1.600(5) .
O10 Cu1 2.210(6) 2_657
O48 Cu1 1.955(6) 2_657
N2 C4 1.332(12) .
N2 C24 1.374(14) .
N2 C6 1.490(12) .
N6 C13 1.347(14) .
N6 C17 1.362(15) .
N6 C8 1.510(14) .
N9 C21 1.329(15) .
N9 C3 1.361(14) .
N9 C20 1.457(13) .
N10 C1 1.327(13) .
N10 C15 1.360(13) .
N10 C16 1.485(14) .
C1 N11 1.291(13) .
N11 C27 1.425(15) .
N12 C21 1.287(15) .
N12 C2 1.383(17) .
C2 C3 1.313(17) .
N4 C4 1.333(12) .
N4 C12 1.394(13) .
N5 C5 1.316(12) .
N5 C7 1.364(12) .
N5 C19 1.497(12) .
C5 N7 1.353(13) .
N7 C9 1.375(14) .
N8 C13 1.348(15) .
N8 C11 1.371(15) .
C6 C10 1.523(14) .
C7 C9 1.336(14) .
C8 C31 1.439(17) .
C10 C18 1.556(16) .
C11 C17 1.315(16) .
C12 C24 1.332(15) .
N1 C14 1.326(14) .
N1 C26 1.389(15) .
N1 C23 1.475(13) .
N3 C14 1.295(13) .
N3 C25 1.311(17) .
C15 C27 1.348(17) .
C16 C32 1.478(19) .
C18 C33 1.420(17) .
C19 C22 1.458(15) .
C20 C36 1.477(19) .
C22 C35 1.509(19) .
C23 C28 1.490(17) .
C25 C26 1.375(19) .
C28 C33 1.586(17) .
C29 C32 1.41(2) .
C29 C34 1.425(19) .
C30 C35 1.343(18) .
C30 C31 1.540(18) .
C34 C36 1.264(9) .
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
N3 H3A O58 0.86 2.50 2.944(12) 112.8 2_646
N3 H3A O13 0.86 2.47 2.987(11) 119.5 2_646
O2W H2WA O67 0.85 2.51 3.050(10) 122.2 2_656
N8 H8 O14 0.86 2.14 2.930(11) 151.7 1_655
N7 H7A O23 0.86 2.23 3.074(11) 168.3 2_656
O63 H63B O10 0.85 2.82 2.969(9) 91.4 2_647
O53 H53A O43 0.85 2.31 3.069(8) 148.6 2_647
N4 H4A O14 0.86 2.09 2.951(10) 179.4 .
O63 H63A O15 0.85 2.57 3.311(9) 146.4 .
O63 H63A O1 0.85 2.52 3.196(9) 137.7 .
O63 H63A O41 0.85 2.38 3.053(8) 136.8 .
O53 H53B O68 0.85 3.22 3.273(9) 85.7 .
