#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323452.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_4323452
loop_
_publ_author_name
'Roland Fleischer'
'Dietmar Stalke'
_publ_contact_author             'Prof. Dr. Dietmar Stalke'
_publ_contact_author_email       dstalke@chemie.uni-wuerzburg.de
_publ_section_title
;
 Syntheses and Structures of [(THF)nM{(NSiMe3)2PPh2}2] Complexes (M = Be,
 Mg, Ca, Sr, Ba;n= 0-2): Deviation of Alkaline Earth Metal Cations from
 the Plane of an Anionic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2413
_journal_page_last               2419
_journal_paper_doi               10.1021/ic9613117
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C40 H64 Ca N4 O P2 Si4'
_chemical_formula_weight         831.33
_chemical_melting_point          240
_chemical_name_systematic
;
 Calcium-N,N'-Bis(trimethylsilyl)-aminodiphenylphosphinimid 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.162(7)
_cell_angle_beta                 97.393(6)
_cell_angle_gamma                97.258(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3300(10)
_cell_length_b                   11.5640(10)
_cell_length_c                   19.948(2)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2479.0(4)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       STOE-AED
_diffrn_measurement_method       'profile-fitted on 2theta/omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6353
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         3.95
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.320
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       blocks
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.8
_refine_diff_density_max         .274
_refine_diff_density_min         -.306
_refine_diff_density_rms         .050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    riding-model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0477P)²+1.2879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          5769
_reflns_number_total             6217
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9613117_4.cif
_cod_data_source_block           amica
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0477P)^2^+1.2879P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0477P)^2^+1.2879P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323452
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ca1 Ca 0.73504(3) 0.31714(3) 0.25588(2) 0.02311(12) Uani 1 d . .
P1 P 0.64914(4) 0.12494(4) 0.32543(3) 0.02321(14) Uani 1 d . .
N1 N 0.71378(14) 0.25683(14) 0.36905(8) 0.0243(4) Uani 1 d . .
Si1 Si 0.7439(6) 0.3351(5) 0.4584(3) 0.0399(9) Uani 0.66(2) d PU 1
C1 C 0.8639(8) 0.2779(11) 0.5162(7) 0.045(2) Uani 0.66(2) d PU 1
H1A H 0.9016(19) 0.3439(14) 0.5574(9) 0.067 Uiso 0.66(2) calc PR 1
H1B H 0.9258(16) 0.2505(23) 0.4888(7) 0.067 Uiso 0.66(2) calc PR 1
H1C H 0.8246(9) 0.2106(22) 0.5314(15) 0.067 Uiso 0.66(2) calc PR 1
C2 C 0.6081(9) 0.3391(10) 0.5055(4) 0.088(3) Uani 0.66(2) d PU 1
H2A H 0.6325(13) 0.3912(31) 0.5534(8) 0.131 Uiso 0.66(2) calc PR 1
H2B H 0.5765(24) 0.2571(11) 0.5071(19) 0.131 Uiso 0.66(2) calc PR 1
H2C H 0.5453(18) 0.3711(37) 0.4803(13) 0.131 Uiso 0.66(2) calc PR 1
C3 C 0.8025(13) 0.4942(5) 0.4609(4) 0.092(3) Uani 0.66(2) d PU 1
H3A H 0.8698(30) 0.4957(6) 0.4346(22) 0.138 Uiso 0.66(2) calc PR 1
H3B H 0.8305(42) 0.5410(12) 0.5097(4) 0.138 Uiso 0.66(2) calc PR 1
H3C H 0.7380(17) 0.5296(15) 0.4398(23) 0.138 Uiso 0.66(2) calc PR 1
Si1' Si 0.7715(9) 0.3566(13) 0.4529(7) 0.041(2) Uani 0.34(2) d PU 2
C1' C 0.8497(27) 0.3031(29) 0.5194(16) 0.076(6) Uani 0.34(2) d PU 2
H1'1 H 0.8548(72) 0.3612(50) 0.5651(16) 0.114 Uiso 0.34(2) calc PR 2
H1'2 H 0.9312(34) 0.2941(70) 0.5098(25) 0.114 Uiso 0.34(2) calc PR 2
H1'3 H 0.8061(45) 0.2247(49) 0.5200(35) 0.114 Uiso 0.34(2) calc PR 2
C2' C 0.6533(11) 0.4166(21) 0.5036(10) 0.113(7) Uani 0.34(2) d PU 2
H2'1 H 0.6920(15) 0.4826(75) 0.5445(35) 0.170 Uiso 0.34(2) calc PR 2
H2'2 H 0.6100(71) 0.3516(35) 0.5191(52) 0.170 Uiso 0.34(2) calc PR 2
H2'3 H 0.5962(61) 0.4468(96) 0.4735(21) 0.170 Uiso 0.34(2) calc PR 2
C3' C 0.8718(11) 0.4845(9) 0.4384(8) 0.056(3) Uani 0.34(2) d PU 2
H3'1 H 0.9313(35) 0.4533(9) 0.4102(27) 0.084 Uiso 0.34(2) calc PR 2
H3'2 H 0.9136(41) 0.5373(29) 0.4837(9) 0.084 Uiso 0.34(2) calc PR 2
H3'3 H 0.8236(13) 0.5306(32) 0.4136(28) 0.084 Uiso 0.34(2) calc PR 2
N2 N 0.62097(14) 0.12064(14) 0.24083(9) 0.0261(4) Uani 1 d . .
Si2 Si 0.53161(5) 0.01921(5) 0.16686(3) 0.0318(2) Uani 1 d . .
C4 C 0.4930(2) -0.1351(2) 0.17970(14) 0.0511(7) Uani 1 d . .
H4A H 0.4406(13) -0.1880(5) 0.1376(4) 0.077 Uiso 1 calc R .
H4B H 0.4511(14) -0.1299(3) 0.2201(6) 0.077 Uiso 1 calc R .
H4C H 0.5672(3) -0.1685(7) 0.1881(9) 0.077 Uiso 1 calc R .
C5 C 0.3867(2) 0.0715(3) 0.1429(2) 0.0583(7) Uani 1 d . .
H5A H 0.3426(8) 0.0170(10) 0.0986(5) 0.087 Uiso 1 calc R .
H5B H 0.4036(2) 0.1536(7) 0.1374(10) 0.087 Uiso 1 calc R .
H5C H 0.3378(8) 0.0713(16) 0.1799(5) 0.087 Uiso 1 calc R .
C6 C 0.6149(2) 0.0073(3) 0.08780(13) 0.0594(8) Uani 1 d . .
H6A H 0.5649(8) -0.0503(13) 0.0464(3) 0.089 Uiso 1 calc R .
H6B H 0.6916(8) -0.0207(17) 0.0981(4) 0.089 Uiso 1 calc R .
H6C H 0.6305(15) 0.0869(5) 0.0787(6) 0.089 Uiso 1 calc R .
C13 C 0.7456(2) 0.0149(2) 0.33923(11) 0.0324(5) Uani 1 d D .
C14 C 0.7972(2) -0.0455(2) 0.28172(12) 0.0350(5) Uani 1 d D .
H14 H 0.7753(2) -0.0348(2) 0.23629(12) 0.042 Uiso 1 calc R .
C15 C 0.8805(2) -0.1206(2) 0.29331(14) 0.0462(6) Uani 1 d D .
H15 H 0.9158(2) -0.1618(2) 0.25561(14) 0.055 Uiso 1 calc R .
C16 C 0.9123(3) -0.1354(2) 0.3615(2) 0.0619(8) Uani 1 d D .
H16 H 0.9696(3) -0.1863(2) 0.3686(2) 0.074 Uiso 1 calc R .
C17 C 0.8619(3) -0.0775(3) 0.4188(2) 0.0760(10) Uani 1 d D .
H17 H 0.8841(3) -0.0891(3) 0.4640(2) 0.091 Uiso 1 calc R .
C18 C 0.7787(3) -0.0028(2) 0.40766(13) 0.0574(8) Uani 1 d D .
H18 H 0.7433(3) 0.0370(2) 0.44566(13) 0.069 Uiso 1 calc R .
C7 C 0.5130(2) 0.0821(2) 0.36058(11) 0.0338(5) Uani 1 d DU .
C8 C 0.5047(10) -0.0188(10) 0.3909(7) 0.028(2) Uani 0.482(13) d PDU 1
H8 H 0.5701(10) -0.0619(10) 0.3952(7) 0.033 Uiso 0.482(13) calc PR 1
C9 C 0.3969(11) -0.0512(10) 0.4137(9) 0.041(3) Uani 0.482(13) d PDU 1
H9 H 0.3900(11) -0.1125(10) 0.4378(9) 0.049 Uiso 0.482(13) calc PR 1
C10 C 0.3006(10) 0.0068(9) 0.4009(6) 0.039(2) Uani 0.482(13) d PDU 1
H10 H 0.2261(10) -0.0166(9) 0.4148(6) 0.047 Uiso 0.482(13) calc PR 1
C11 C 0.3119(5) 0.0993(10) 0.3676(5) 0.049(2) Uani 0.482(13) d PDU 1
H11 H 0.2462(5) 0.1408(10) 0.3603(5) 0.059 Uiso 0.482(13) calc PR 1
C12 C 0.4197(6) 0.1309(9) 0.3450(6) 0.042(2) Uani 0.482(13) d PDU 1
H12 H 0.4250(6) 0.1883(9) 0.3181(6) 0.050 Uiso 0.482(13) calc PR 1
C8' C 0.4692(10) -0.0220(10) 0.3764(7) 0.036(3) Uani 0.518(13) d PDU 2
H8' H 0.5135(10) -0.0870(10) 0.3677(7) 0.043 Uiso 0.518(13) calc PR 2
C9' C 0.3639(11) -0.0391(12) 0.4043(8) 0.047(3) Uani 0.518(13) d PDU 2
H9' H 0.3380(11) -0.1150(12) 0.4126(8) 0.056 Uiso 0.518(13) calc PR 2
C10' C 0.2971(9) 0.0517(11) 0.4200(6) 0.053(3) Uani 0.518(13) d PDU 2
H10' H 0.2257(9) 0.0390(11) 0.4393(6) 0.064 Uiso 0.518(13) calc PR 2
C11' C 0.3342(6) 0.1618(10) 0.4076(6) 0.059(3) Uani 0.518(13) d PDU 2
H11' H 0.2871(6) 0.2243(10) 0.4174(6) 0.071 Uiso 0.518(13) calc PR 2
C12' C 0.4398(6) 0.1818(8) 0.3810(6) 0.043(2) Uani 0.518(13) d PDU 2
H12' H 0.4666(6) 0.2597(8) 0.3755(6) 0.052 Uiso 0.518(13) calc PR 2
P2 P 0.91978(4) 0.39226(5) 0.17029(3) 0.02531(14) Uani 1 d . .
N3 N 0.77969(14) 0.39522(15) 0.15150(9) 0.0273(4) Uani 1 d . .
Si3 Si 0.69086(5) 0.44353(5) 0.08929(3) 0.0327(2) Uani 1 d . .
C19 C 0.5323(2) 0.3736(3) 0.0862(2) 0.0663(8) Uani 1 d . .
H19A H 0.4781(3) 0.4034(15) 0.0543(9) 0.099 Uiso 1 calc R .
H19B H 0.5112(6) 0.3952(15) 0.1333(3) 0.099 Uiso 1 calc R .
H19C H 0.5243(5) 0.2855(3) 0.0693(10) 0.099 Uiso 1 calc R .
C20 C 0.6972(3) 0.6108(2) 0.11326(14) 0.0527(7) Uani 1 d . .
H20A H 0.6462(13) 0.6333(3) 0.0765(5) 0.079 Uiso 1 calc R .
H20B H 0.7806(4) 0.6506(2) 0.1179(9) 0.079 Uiso 1 calc R .
H20C H 0.6681(15) 0.6365(3) 0.1579(5) 0.079 Uiso 1 calc R .
C21 C 0.7257(2) 0.3993(2) -0.00593(12) 0.0512(7) Uani 1 d . .
H21A H 0.6701(11) 0.4302(14) -0.0365(2) 0.077 Uiso 1 calc R .
H21B H 0.7155(15) 0.3111(2) -0.0229(4) 0.077 Uiso 1 calc R .
H21C H 0.8089(6) 0.4344(13) -0.0063(2) 0.077 Uiso 1 calc R .
N4 N 0.94052(14) 0.33461(15) 0.23776(9) 0.0275(4) Uani 1 d . .
Si4 Si 1.05053(5) 0.25821(6) 0.26425(3) 0.0335(2) Uani 1 d . .
C22 C 1.0434(2) 0.1082(2) 0.19824(14) 0.0504(7) Uani 1 d . .
H22A H 1.0969(12) 0.0602(7) 0.2180(4) 0.076 Uiso 1 calc R .
H22B H 1.0693(15) 0.1221(2) 0.1554(4) 0.076 Uiso 1 calc R .
H22C H 0.9605(4) 0.0644(7) 0.1870(7) 0.076 Uiso 1 calc R .
C23 C 1.0270(2) 0.2333(3) 0.35473(13) 0.0468(6) Uani 1 d . .
H23A H 1.0560(14) 0.3090(5) 0.3914(2) 0.070 Uiso 1 calc R .
H23B H 1.0722(12) 0.1707(11) 0.3644(4) 0.070 Uiso 1 calc R .
H23C H 0.9410(3) 0.2077(15) 0.3542(3) 0.070 Uiso 1 calc R .
C24 C 1.2075(2) 0.3417(3) 0.27568(15) 0.0533(7) Uani 1 d . .
H24A H 1.2655(2) 0.2920(7) 0.2891(9) 0.080 Uiso 1 calc R .
H24B H 1.2175(5) 0.4177(8) 0.3124(7) 0.080 Uiso 1 calc R .
H24C H 1.2218(6) 0.3592(14) 0.2315(3) 0.080 Uiso 1 calc R .
C25 C 1.0107(2) 0.5418(2) 0.19242(11) 0.0297(5) Uani 1 d . .
C26 C 1.0692(2) 0.5962(2) 0.26335(12) 0.0379(5) Uani 1 d . .
H26 H 1.0580(2) 0.5552(2) 0.29846(12) 0.046 Uiso 1 calc R .
C27 C 1.1417(2) 0.7080(2) 0.28089(14) 0.0479(6) Uani 1 d . .
H27 H 1.1814(2) 0.7441(2) 0.32772(14) 0.057 Uiso 1 calc R .
C28 C 1.1558(2) 0.7678(2) 0.22752(14) 0.0466(6) Uani 1 d . .
H28 H 1.2056(2) 0.8448(2) 0.23927(14) 0.056 Uiso 1 calc R .
C29 C 1.0980(2) 0.7161(2) 0.15727(14) 0.0448(6) Uani 1 d . .
H29 H 1.1091(2) 0.7583(2) 0.12263(14) 0.054 Uiso 1 calc R .
C30 C 1.0253(2) 0.6044(2) 0.13926(12) 0.0377(5) Uani 1 d . .
H30 H 0.9855(2) 0.5694(2) 0.09238(12) 0.045 Uiso 1 calc R .
C31 C 0.9790(2) 0.3079(2) 0.09224(11) 0.0300(5) Uani 1 d . .
C32 C 1.0975(2) 0.3356(2) 0.08221(12) 0.0377(5) Uani 1 d . .
H32 H 1.1488(2) 0.4050(2) 0.11260(12) 0.045 Uiso 1 calc R .
C33 C 1.1424(2) 0.2605(2) 0.02677(14) 0.0481(6) Uani 1 d . .
H33 H 1.2239(2) 0.2800(2) 0.02100(14) 0.058 Uiso 1 calc R .
C34 C 1.0697(2) 0.1596(2) -0.01893(14) 0.0513(7) Uani 1 d . .
H34 H 1.1006(2) 0.1104(2) -0.05596(14) 0.062 Uiso 1 calc R .
C35 C 0.9515(2) 0.1314(2) -0.00993(12) 0.0433(6) Uani 1 d . .
H35 H 0.9004(2) 0.0625(2) -0.04098(12) 0.052 Uiso 1 calc R .
C36 C 0.9068(2) 0.2047(2) 0.04523(11) 0.0348(5) Uani 1 d . .
H36 H 0.8255(2) 0.1840(2) 0.05090(11) 0.042 Uiso 1 calc R .
O1 O 0.63717(14) 0.48297(13) 0.29460(9) 0.0444(4) Uani 1 d DU .
C37 C 0.5116(4) 0.4786(4) 0.3018(3) 0.067(2) Uani 0.902(11) d PDU 1
H37A H 0.4993(4) 0.4728(4) 0.3492(3) 0.081 Uiso 0.902(11) calc PR 1
H37B H 0.4605(4) 0.4091(4) 0.2664(3) 0.081 Uiso 0.902(11) calc PR 1
C38 C 0.4837(4) 0.5977(4) 0.2898(4) 0.090(2) Uani 0.902(11) d PDU 1
H38A H 0.4673(4) 0.5932(4) 0.2392(4) 0.108 Uiso 0.902(11) calc PR 1
H38B H 0.4139(4) 0.6223(4) 0.3117(4) 0.108 Uiso 0.902(11) calc PR 1
C39 C 0.5989(5) 0.6828(4) 0.3256(4) 0.085(2) Uani 0.902(11) d PDU 1
H39A H 0.6084(5) 0.7545(4) 0.3068(4) 0.102 Uiso 0.902(11) calc PR 1
H39B H 0.6006(5) 0.7100(4) 0.3769(4) 0.102 Uiso 0.902(11) calc PR 1
C40 C 0.6951(3) 0.6076(2) 0.30888(15) 0.0547(7) Uani 1 d DU .
H40A H 0.7278(3) 0.6221(2) 0.26743(15) 0.066 Uiso 0.902(11) calc PR 1
H40B H 0.7621(3) 0.6274(2) 0.34906(15) 0.066 Uiso 0.902(11) calc PR 1
H40C H 0.7497(3) 0.6170(2) 0.27493(15) 0.066 Uiso 0.098(11) calc PR 2
H40C H 0.7419(3) 0.6364(2) 0.35696(15) 0.066 Uiso 0.098(11) calc PR 2
C37' C 0.5273(38) 0.4897(26) 0.3270(37) 0.072(9) Uani 0.098(11) d PDU 2
H37C H 0.5386(38) 0.4662(26) 0.3716(37) 0.086 Uiso 0.098(11) calc PR 2
H37D H 0.4575(38) 0.4346(26) 0.2952(37) 0.086 Uiso 0.098(11) calc PR 2
C38' C 0.5066(35) 0.6190(26) 0.3401(32) 0.082(8) Uani 0.098(11) d PDU 2
H38C H 0.4219(35) 0.6228(26) 0.3223(32) 0.098 Uiso 0.098(11) calc PR 2
H38D H 0.5251(35) 0.6605(26) 0.3908(32) 0.098 Uiso 0.098(11) calc PR 2
C39' C 0.5911(33) 0.6755(31) 0.3008(32) 0.080(9) Uani 0.098(11) d PDU 2
H39C H 0.6156(33) 0.7634(31) 0.3225(32) 0.096 Uiso 0.098(11) calc PR 2
H39D H 0.5553(33) 0.6615(31) 0.2510(32) 0.096 Uiso 0.098(11) calc PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca .2262 .3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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
_geom_angle_publ_flag
O1 Ca1 N4 124.15(6) . . yes
O1 Ca1 N2 116.37(5) . . yes
N4 Ca1 N2 119.38(6) . . yes
O1 Ca1 N3 89.76(5) . . yes
N4 Ca1 N3 64.06(5) . . yes
N2 Ca1 N3 121.68(6) . . yes
O1 Ca1 N1 89.50(5) . . yes
N4 Ca1 N1 110.80(5) . . yes
N2 Ca1 N1 64.79(5) . . yes
N3 Ca1 N1 172.89(5) . . yes
O1 Ca1 P1 107.39(4) . . ?
N4 Ca1 P1 116.85(4) . . ?
N2 Ca1 P1 33.32(4) . . ?
N3 Ca1 P1 154.23(4) . . ?
N1 Ca1 P1 31.74(4) . . ?
O1 Ca1 P2 107.70(4) . . ?
N4 Ca1 P2 32.59(4) . . ?
N2 Ca1 P2 128.26(4) . . ?
N3 Ca1 P2 31.53(4) . . ?
N1 Ca1 P2 142.92(4) . . ?
P1 Ca1 P2 144.29(2) . . yes
N1 P1 N2 109.38(8) . . yes
N1 P1 C13 109.62(9) . . ?
N2 P1 C13 110.58(9) . . ?
N1 P1 C7 109.64(9) . . ?
N2 P1 C7 113.08(9) . . ?
C13 P1 C7 104.41(10) . . ?
N1 P1 Ca1 57.64(6) . . ?
N2 P1 Ca1 52.33(6) . . ?
C13 P1 Ca1 119.54(7) . . ?
C7 P1 Ca1 136.05(7) . . ?
P1 N1 Si1 134.8(2) . . yes
P1 N1 Si1' 147.0(5) . . yes
P1 N1 Ca1 90.62(7) . . ?
Si1 N1 Ca1 134.2(2) . . ?
Si1' N1 Ca1 122.3(5) . . ?
N1 Si1 C3 105.2(3) . . ?
N1 Si1 C2 115.7(3) . . ?
C3 Si1 C2 106.9(5) . . ?
N1 Si1 C1 115.3(6) . . ?
C3 Si1 C1 108.2(5) . . ?
C2 Si1 C1 105.2(5) . . ?
N1 Si1' C1' 120.2(13) . . ?
N1 Si1' C3' 106.6(7) . . ?
C1' Si1' C3' 108.6(12) . . ?
N1 Si1' C2' 114.6(7) . . ?
C1' Si1' C2' 97.1(13) . . ?
C3' Si1' C2' 109.3(8) . . ?
P1 N2 Si2 134.49(10) . . yes
P1 N2 Ca1 94.35(7) . . ?
Si2 N2 Ca1 130.96(9) . . ?
N2 Si2 C5 111.64(10) . . ?
N2 Si2 C4 112.41(10) . . ?
C5 Si2 C4 107.34(12) . . ?
N2 Si2 C6 109.60(10) . . ?
C5 Si2 C6 106.77(13) . . ?
C4 Si2 C6 108.88(13) . . ?
C14 C13 C18 120.1(2) . . ?
C14 C13 P1 118.3(2) . . ?
C18 C13 P1 121.4(2) . . ?
C15 C14 C13 118.8(2) . . ?
C14 C15 C16 119.9(2) . . ?
C17 C16 C15 122.3(2) . . ?
C18 C17 C16 118.2(3) . . ?
C17 C18 C13 120.8(3) . . ?
C12 C7 C8 122.1(5) . . ?
C8' C7 C12' 113.1(6) . . ?
C12 C7 P1 116.8(3) . . ?
C8' C7 P1 131.6(5) . . ?
C8 C7 P1 119.8(4) . . ?
C12' C7 P1 115.0(3) . . ?
C9 C8 C7 117.5(8) . . ?
C10 C9 C8 119.3(9) . . ?
C9 C10 C11 120.4(8) . . ?
C10 C11 C12 119.9(6) . . ?
C7 C12 C11 120.0(5) . . ?
C7 C8' C9' 124.4(9) . . ?
C10' C9' C8' 121.0(9) . . ?
C9' C10' C11' 119.6(8) . . ?
C10' C11' C12' 120.5(6) . . ?
C11' C12' C7 121.2(5) . . ?
N3 P2 N4 108.29(8) . . yes
N3 P2 C25 112.48(9) . . ?
N4 P2 C25 108.92(9) . . ?
N3 P2 C31 111.13(9) . . ?
N4 P2 C31 112.97(9) . . ?
C25 P2 C31 103.05(9) . . ?
N3 P2 Ca1 56.86(6) . . ?
N4 P2 Ca1 51.55(6) . . ?
C25 P2 Ca1 123.77(7) . . ?
C31 P2 Ca1 133.03(7) . . ?
P2 N3 Si3 135.06(11) . . yes
P2 N3 Ca1 91.61(7) . . ?
Si3 N3 Ca1 133.15(8) . . ?
N3 Si3 C19 106.60(11) . . ?
N3 Si3 C20 112.69(10) . . ?
C19 Si3 C20 107.45(14) . . ?
N3 Si3 C21 116.34(10) . . ?
C19 Si3 C21 107.22(14) . . ?
C20 Si3 C21 106.12(12) . . ?
P2 N4 Si4 131.40(10) . . yes
P2 N4 Ca1 95.86(7) . . ?
Si4 N4 Ca1 128.45(9) . . ?
N4 Si4 C24 113.81(10) . . ?
N4 Si4 C22 110.89(10) . . ?
C24 Si4 C22 106.55(13) . . ?
N4 Si4 C23 108.31(9) . . ?
C24 Si4 C23 106.93(11) . . ?
C22 Si4 C23 110.26(12) . . ?
C26 C25 C30 120.2(2) . . ?
C26 C25 P2 119.4(2) . . ?
C30 C25 P2 120.5(2) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C28 118.6(2) . . ?
C29 C28 C27 121.9(2) . . ?
C30 C29 C28 119.8(2) . . ?
C29 C30 C25 119.1(2) . . ?
C32 C31 C36 117.4(2) . . ?
C32 C31 P2 122.4(2) . . ?
C36 C31 P2 119.9(2) . . ?
C31 C32 C33 120.4(2) . . ?
C34 C33 C32 121.2(2) . . ?
C33 C34 C35 119.1(2) . . ?
C34 C35 C36 120.0(2) . . ?
C31 C36 C35 122.0(2) . . ?
C37 O1 C40 109.8(2) . . ?
C40 O1 C37' 104.7(12) . . ?
C37 O1 Ca1 126.8(2) . . ?
C40 O1 Ca1 123.21(14) . . ?
C37' O1 Ca1 130.1(10) . . ?
O1 C37 C38 103.3(3) . . ?
C39 C38 C37 101.8(4) . . ?
C40 C39 C38 103.4(4) . . ?
O1 C40 C39 105.8(3) . . ?
O1 C40 C39' 103.7(15) . . ?
O1 C37' C38' 106.6(12) . . ?
C39' C38' C37' 104.8(15) . . ?
C38' C39' C40 100.5(18) . . ?
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
Ca1 O1 2.3530(14) . yes
Ca1 N4 2.393(2) . yes
Ca1 N2 2.397(2) . yes
Ca1 N3 2.546(2) . yes
Ca1 N1 2.551(2) . yes
Ca1 P1 3.0202(7) . yes
Ca1 P2 3.0392(7) . yes
P1 N1 1.589(2) . yes
P1 N2 1.664(2) . yes
P1 C13 1.827(2) . ?
P1 C7 1.836(2) . ?
N1 Si1 1.757(6) . ?
N1 Si1' 1.772(12) . ?
Si1 C3 1.861(6) . ?
Si1 C2 1.903(7) . ?
Si1 C1 1.953(10) . ?
Si1' C1' 1.78(3) . ?
Si1' C3' 1.853(11) . ?
Si1' C2' 1.88(2) . ?
N2 Si2 1.745(2) . ?
Si2 C5 1.865(2) . ?
Si2 C4 1.870(2) . ?
Si2 C6 1.925(3) . ?
C13 C14 1.424(3) . ?
C13 C18 1.439(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.418(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.389(4) . ?
C7 C12 1.298(7) . ?
C7 C8' 1.368(10) . ?
C7 C8 1.438(10) . ?
C7 C12' 1.510(8) . ?
C8 C9 1.396(12) . ?
C9 C10 1.379(12) . ?
C10 C11 1.392(11) . ?
C11 C12 1.393(8) . ?
C8' C9' 1.392(12) . ?
C9' C10' 1.369(12) . ?
C10' C11' 1.380(10) . ?
C11' C12' 1.386(8) . ?
P2 N3 1.590(2) . yes
P2 N4 1.646(2) . yes
P2 C25 1.818(2) . ?
P2 C31 1.875(2) . ?
N3 Si3 1.739(2) . ?
Si3 C19 1.861(3) . ?
Si3 C20 1.865(3) . ?
Si3 C21 1.948(2) . ?
N4 Si4 1.718(2) . ?
Si4 C24 1.871(2) . ?
Si4 C22 1.889(3) . ?
Si4 C23 1.942(2) . ?
C25 C26 1.434(3) . ?
C25 C30 1.438(3) . ?
C26 C27 1.379(3) . ?
C27 C28 1.420(4) . ?
C28 C29 1.416(4) . ?
C29 C30 1.380(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.407(3) . ?
C32 C33 1.422(3) . ?
C33 C34 1.383(4) . ?
C34 C35 1.384(4) . ?
C35 C36 1.407(3) . ?
O1 C37 1.444(4) . ?
O1 C40 1.450(3) . ?
O1 C37' 1.48(2) . ?
C37 C38 1.519(5) . ?
C38 C39 1.508(7) . ?
C39 C40 1.499(5) . ?
C40 C39' 1.51(2) . ?
C37' C38' 1.51(2) . ?
C38' C39' 1.50(2) . ?
