#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305314.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_4305314
loop_
_publ_author_name
'Sankaranarayanapillai Sarish'
'Sharanappa Nembenna'
'Selvarajan Nagendran'
'Herbert W. Roesky'
'Aritra Pal'
'Regine Herbst-Irmer'
'Arne Ringe'
'Jörg Magull'
_publ_section_title
;
A Reactivity Change of a Strontium Monohydroxide by Umpolung to an Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5971
_journal_page_last               5977
_journal_paper_doi               10.1021/ic800284u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C100.5 H121 N4 O4 P2 Sr2'
_chemical_formula_weight         1686.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.277(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6034(6)
_cell_length_b                   13.3159(4)
_cell_length_c                   23.0252(8)
_cell_measurement_reflns_used    68686
_cell_measurement_temperature    133(2)
_cell_volume                     4592.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66801
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7691
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-AREA
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                6180
_reflns_number_total             7919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800284u-file002_5.cif
_cod_data_source_block           4
_cod_database_code               4305314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.939225(15) 0.016221(16) 0.059922(10) 0.02292(7) Uani 1 1 d . . .
P1 P 0.84257(4) -0.18063(5) 0.15600(3) 0.02803(15) Uani 1 1 d . . .
O1 O 1.07762(14) 0.04578(16) 0.03954(9) 0.0416(5) Uani 1 1 d . . .
H1O H 1.116(2) 0.057(3) 0.0633(16) 0.059(12) Uiso 1 1 d . . .
O2 O 0.89281(11) -0.12194(12) 0.12080(7) 0.0304(4) Uani 1 1 d . . .
N1 N 0.96095(13) 0.16689(14) 0.13603(9) 0.0271(4) Uani 1 1 d . . .
N2 N 0.79907(13) 0.12838(14) 0.02696(9) 0.0264(4) Uani 1 1 d . . .
C1 C 0.9187(2) 0.2628(2) 0.21556(12) 0.0430(7) Uani 1 1 d . . .
H1A H 0.9618 0.2225 0.2457 0.064 Uiso 1 1 calc R . .
H1B H 0.8640 0.2707 0.2281 0.064 Uiso 1 1 calc R . .
H1C H 0.9443 0.3290 0.2123 0.064 Uiso 1 1 calc R . .
C2 C 0.89685(17) 0.21017(17) 0.15445(11) 0.0292(5) Uani 1 1 d . . .
C3 C 0.80595(17) 0.21303(18) 0.12128(11) 0.0305(6) Uani 1 1 d . . .
H3A H 0.7671 0.2381 0.1431 0.037 Uiso 1 1 calc R . .
C4 C 0.76285(16) 0.18476(17) 0.06087(11) 0.0274(5) Uani 1 1 d . . .
C5 C 0.66852(18) 0.2251(2) 0.03589(13) 0.0387(6) Uani 1 1 d . . .
H5A H 0.6331 0.1776 0.0062 0.058 Uiso 1 1 calc R . .
H5B H 0.6705 0.2900 0.0163 0.058 Uiso 1 1 calc R . .
H5C H 0.6412 0.2336 0.0690 0.058 Uiso 1 1 calc R . .
C6 C 1.05222(17) 0.18808(18) 0.16679(10) 0.0303(6) Uani 1 1 d . . .
C7 C 1.10698(16) 0.11333(19) 0.20120(11) 0.0302(6) Uani 1 1 d . . .
C8 C 1.19836(18) 0.1298(2) 0.22373(12) 0.0389(6) Uani 1 1 d . . .
H8A H 1.2353 0.0785 0.2464 0.047 Uiso 1 1 calc R . .
C9 C 1.23633(19) 0.2198(2) 0.21367(13) 0.0455(7) Uani 1 1 d . . .
H9A H 1.2989 0.2300 0.2287 0.055 Uiso 1 1 calc R . .
C10 C 1.1821(2) 0.2941(2) 0.18164(13) 0.0470(8) Uani 1 1 d . . .
H10A H 1.2081 0.3564 0.1756 0.056 Uiso 1 1 calc R . .
C11 C 1.0902(2) 0.2810(2) 0.15775(12) 0.0408(7) Uani 1 1 d . . .
C12 C 1.06927(16) 0.01502(19) 0.21603(11) 0.0321(5) Uani 1 1 d . . .
H12A H 1.0039 0.0143 0.1949 0.039 Uiso 1 1 calc R . .
C13 C 1.0806(2) 0.0063(2) 0.28407(12) 0.0486(7) Uani 1 1 d . . .
H13A H 1.0531 0.0646 0.2977 0.073 Uiso 1 1 calc R . .
H13B H 1.1443 0.0040 0.3058 0.073 Uiso 1 1 calc R . .
H13C H 1.0516 -0.0553 0.2923 0.073 Uiso 1 1 calc R . .
C14 C 1.11153(19) -0.0750(2) 0.19352(14) 0.0418(7) Uani 1 1 d . . .
H14A H 1.1076 -0.0658 0.1506 0.063 Uiso 1 1 calc R . .
H14B H 1.0798 -0.1364 0.1986 0.063 Uiso 1 1 calc R . .
H14C H 1.1744 -0.0805 0.2169 0.063 Uiso 1 1 calc R . .
C15 C 1.0349(2) 0.3639(2) 0.12021(14) 0.0556(9) Uani 1 1 d . . .
H15A H 0.9705 0.3456 0.1123 0.067 Uiso 1 1 calc R . .
C16 C 1.0496(3) 0.4657(2) 0.15279(18) 0.0732(11) Uani 1 1 d . . .
H16A H 1.0338 0.4604 0.1910 0.110 Uiso 1 1 calc R . .
H16B H 1.0119 0.5166 0.1271 0.110 Uiso 1 1 calc R . .
H16C H 1.1124 0.4852 0.1611 0.110 Uiso 1 1 calc R . .
C17 C 1.0559(3) 0.3697(3) 0.05934(16) 0.0914(15) Uani 1 1 d . . .
H17A H 1.0437 0.3046 0.0389 0.137 Uiso 1 1 calc R . .
H17B H 1.1190 0.3870 0.0660 0.137 Uiso 1 1 calc R . .
H17C H 1.0185 0.4214 0.0341 0.137 Uiso 1 1 calc R . .
C18 C 0.75284(15) 0.11755(17) -0.03588(10) 0.0260(5) Uani 1 1 d . . .
C19 C 0.76049(17) 0.19285(18) -0.07718(11) 0.0308(6) Uani 1 1 d . . .
C20 C 0.71606(17) 0.1811(2) -0.13824(11) 0.0345(6) Uani 1 1 d . . .
H20A H 0.7193 0.2330 -0.1659 0.041 Uiso 1 1 calc R . .
C21 C 0.66737(17) 0.0956(2) -0.15939(12) 0.0375(6) Uani 1 1 d . . .
H21A H 0.6368 0.0887 -0.2011 0.045 Uiso 1 1 calc R . .
C22 C 0.66372(16) 0.0202(2) -0.11904(11) 0.0350(6) Uani 1 1 d . . .
H22A H 0.6323 -0.0398 -0.1338 0.042 Uiso 1 1 calc R . .
C23 C 0.70475(15) 0.02954(19) -0.05737(11) 0.0292(5) Uani 1 1 d . . .
C24 C 0.8207(2) 0.2839(2) -0.05740(12) 0.0399(7) Uani 1 1 d . . .
H24A H 0.8415 0.2848 -0.0122 0.048 Uiso 1 1 calc R . .
C25 C 0.7715(3) 0.3822(2) -0.07881(18) 0.0651(10) Uani 1 1 d . . .
H25A H 0.7191 0.3870 -0.0634 0.098 Uiso 1 1 calc R . .
H25B H 0.7524 0.3838 -0.1231 0.098 Uiso 1 1 calc R . .
H25C H 0.8115 0.4389 -0.0636 0.098 Uiso 1 1 calc R . .
C26 C 0.9022(2) 0.2758(2) -0.08107(16) 0.0551(8) Uani 1 1 d . . .
H26A H 0.9352 0.2143 -0.0654 0.083 Uiso 1 1 calc R . .
H26B H 0.9409 0.3342 -0.0676 0.083 Uiso 1 1 calc R . .
H26C H 0.8831 0.2737 -0.1254 0.083 Uiso 1 1 calc R . .
C27 C 0.69439(18) -0.0541(2) -0.01456(12) 0.0361(6) Uani 1 1 d . . .
H27A H 0.7359 -0.0392 0.0262 0.043 Uiso 1 1 calc R . .
C28 C 0.5996(2) -0.0555(2) -0.00831(15) 0.0517(8) Uani 1 1 d . . .
H28A H 0.5856 0.0102 0.0059 0.078 Uiso 1 1 calc R . .
H28B H 0.5949 -0.1073 0.0208 0.078 Uiso 1 1 calc R . .
H28C H 0.5574 -0.0702 -0.0477 0.078 Uiso 1 1 calc R . .
C29 C 0.7184(2) -0.1574(2) -0.03384(15) 0.0485(7) Uani 1 1 d . . .
H29A H 0.7804 -0.1569 -0.0356 0.073 Uiso 1 1 calc R . .
H29B H 0.6787 -0.1738 -0.0738 0.073 Uiso 1 1 calc R . .
H29C H 0.7116 -0.2077 -0.0044 0.073 Uiso 1 1 calc R . .
C30 C 0.73703(17) -0.12289(19) 0.15305(11) 0.0308(6) Uani 1 1 d . . .
C31 C 0.73591(18) -0.0180(2) 0.15675(12) 0.0365(6) Uani 1 1 d . . .
H31A H 0.7881 0.0194 0.1577 0.044 Uiso 1 1 calc R . .
C32 C 0.65873(19) 0.0312(2) 0.15894(13) 0.0442(7) Uani 1 1 d . . .
H32A H 0.6582 0.1023 0.1617 0.053 Uiso 1 1 calc R . .
C33 C 0.58228(19) -0.0232(2) 0.15709(13) 0.0475(7) Uani 1 1 d . . .
H33A H 0.5299 0.0106 0.1596 0.057 Uiso 1 1 calc R . .
C34 C 0.58217(19) -0.1263(2) 0.15154(13) 0.0449(7) Uani 1 1 d . . .
H34A H 0.5290 -0.1631 0.1486 0.054 Uiso 1 1 calc R . .
C35 C 0.65944(17) -0.1765(2) 0.15020(12) 0.0369(6) Uani 1 1 d . . .
H35A H 0.6594 -0.2477 0.1473 0.044 Uiso 1 1 calc R . .
C36 C 0.89966(17) -0.19204(18) 0.23573(12) 0.0317(6) Uani 1 1 d . . .
C37 C 0.97414(18) -0.2552(2) 0.25333(13) 0.0385(6) Uani 1 1 d . . .
H37A H 0.9935 -0.2911 0.2237 0.046 Uiso 1 1 calc R . .
C38 C 1.0195(2) -0.2654(2) 0.31387(14) 0.0465(7) Uani 1 1 d . . .
H38A H 1.0703 -0.3080 0.3255 0.056 Uiso 1 1 calc R . .
C39 C 0.9918(2) -0.2144(2) 0.35755(13) 0.0466(7) Uani 1 1 d . . .
H39A H 1.0230 -0.2225 0.3991 0.056 Uiso 1 1 calc R . .
C40 C 0.91875(19) -0.1515(2) 0.34067(13) 0.0434(7) Uani 1 1 d . . .
H40A H 0.8999 -0.1158 0.3706 0.052 Uiso 1 1 calc R . .
C41 C 0.87277(18) -0.1402(2) 0.28001(12) 0.0367(6) Uani 1 1 d . . .
H41A H 0.8225 -0.0968 0.2687 0.044 Uiso 1 1 calc R . .
C42 C 0.82459(17) -0.30904(18) 0.13082(12) 0.0316(6) Uani 1 1 d . . .
C43 C 0.7998(2) -0.3831(2) 0.16651(14) 0.0421(7) Uani 1 1 d . . .
H43A H 0.7902 -0.3657 0.2042 0.051 Uiso 1 1 calc R . .
C44 C 0.7895(2) -0.4814(2) 0.14637(16) 0.0513(8) Uani 1 1 d . . .
H44A H 0.7726 -0.5315 0.1704 0.062 Uiso 1 1 calc R . .
C45 C 0.8035(2) -0.5072(2) 0.09210(16) 0.0553(8) Uani 1 1 d . . .
H45A H 0.7959 -0.5749 0.0786 0.066 Uiso 1 1 calc R . .
C46 C 0.8285(2) -0.4352(2) 0.05723(15) 0.0522(8) Uani 1 1 d . . .
H46A H 0.8380 -0.4534 0.0196 0.063 Uiso 1 1 calc R . .
C47 C 0.83988(18) -0.33589(19) 0.07663(12) 0.0384(6) Uani 1 1 d . . .
H47A H 0.8581 -0.2867 0.0527 0.046 Uiso 1 1 calc R . .
C1LA C 0.98388(18) 0.11259(19) 0.41756(12) 0.069(5) Uiso 0.25 1 d PR A -1
H1L1 H 0.9298 0.1519 0.4149 0.104 Uiso 0.25 1 calc PR B -1
H1L2 H 0.9760 0.0736 0.3803 0.104 Uiso 0.25 1 calc PR C -1
H1L3 H 1.0349 0.1580 0.4228 0.104 Uiso 0.25 1 calc PR D -1
C2LA C 1.0072(9) -0.0970(8) 0.5679(5) 0.072(6) Uiso 0.25 1 d PG A -1
H2LA H 1.0090 -0.1429 0.5998 0.086 Uiso 0.25 1 calc PR A -1
C3LA C 1.0689(8) -0.1050(9) 0.5348(6) 0.066(6) Uiso 0.25 1 d PG A -1
H3LA H 1.1129 -0.1563 0.5440 0.079 Uiso 0.25 1 calc PR A -1
C4LA C 1.0662(7) -0.0378(9) 0.4881(5) 0.067(11) Uiso 0.25 1 d PG A -1
H4LA H 1.1084 -0.0433 0.4654 0.080 Uiso 0.25 1 calc PR A -1
C5LA C 1.0018(8) 0.0373(8) 0.4745(5) 0.036(2) Uiso 0.25 1 d PG A -1
C6LA C 0.9401(7) 0.0453(7) 0.5077(5) 0.048(8) Uiso 0.25 1 d PG A -1
H6LA H 0.8961 0.0967 0.4984 0.057 Uiso 0.25 1 calc PR A -1
C7LA C 0.9428(7) -0.0219(9) 0.5544(5) 0.057(3) Uiso 0.25 1 d PG A -1
H7LA H 0.9006 -0.0164 0.5770 0.068 Uiso 0.25 1 calc PR A -1
C1LB C 0.9801(11) -0.0506(12) 0.5430(7) 0.074(6) Uiso 0.25 1 d PG E -2
H1LB H 0.9757 -0.0949 0.5744 0.089 Uiso 0.25 1 calc PR E -2
C2LB C 1.0486(8) -0.0624(8) 0.5159(7) 0.097(6) Uiso 0.25 1 d PG E -2
H2LB H 1.0910 -0.1148 0.5287 0.117 Uiso 0.25 1 calc PR E -2
C3LB C 1.0550(6) 0.0024(9) 0.4700(6) 0.035(3) Uiso 0.25 1 d PG E -2
H3LB H 1.1019 -0.0056 0.4514 0.042 Uiso 0.25 1 calc PR E -2
C4LB C 0.9929(9) 0.0791(8) 0.4512(6) 0.059(4) Uiso 0.25 1 d PG E -2
H4LB H 0.9973 0.1234 0.4198 0.071 Uiso 0.25 1 calc PR E -2
C5LB C 0.9244(9) 0.0909(11) 0.4783(8) 0.078(6) Uiso 0.25 1 d PG E -2
H5LB H 0.8820 0.1433 0.4655 0.093 Uiso 0.25 1 calc PR E -2
C6LB C 0.9180(9) 0.0261(14) 0.5242(8) 0.100(8) Uiso 0.25 1 d PG E -2
H6LB H 0.8712 0.0342 0.5428 0.119 Uiso 0.25 1 calc PR E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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 Sr1 O1 74.20(8) . 3_755 ?
O1 Sr1 O2 130.33(7) . . ?
O1 Sr1 O2 107.97(6) 3_755 . ?
O1 Sr1 N2 126.18(7) . . ?
O1 Sr1 N2 93.55(7) 3_755 . ?
O2 Sr1 N2 103.44(6) . . ?
O1 Sr1 N1 92.92(6) . . ?
O1 Sr1 N1 150.18(7) 3_755 . ?
O2 Sr1 N1 100.89(6) . . ?
N2 Sr1 N1 72.18(6) . . ?
O1 Sr1 C18 117.87(7) . . ?
O1 Sr1 C18 70.69(7) 3_755 . ?
O2 Sr1 C18 108.75(6) . . ?
N2 Sr1 C18 22.89(6) . . ?
N1 Sr1 C18 93.26(6) . . ?
O1 Sr1 Sr1 37.20(5) . 3_755 ?
O1 Sr1 Sr1 37.00(5) 3_755 3_755 ?
O2 Sr1 Sr1 126.77(4) . 3_755 ?
N2 Sr1 Sr1 114.09(4) . 3_755 ?
N1 Sr1 Sr1 125.24(4) . 3_755 ?
C18 Sr1 Sr1 94.86(4) . 3_755 ?
O2 P1 C30 111.65(11) . . ?
O2 P1 C42 112.29(11) . . ?
C30 P1 C42 109.55(12) . . ?
O2 P1 C36 114.20(11) . . ?
C30 P1 C36 105.02(12) . . ?
C42 P1 C36 103.59(12) . . ?
Sr1 O1 Sr1 105.80(8) . 3_755 ?
P1 O2 Sr1 162.11(10) . . ?
C2 N1 C6 119.5(2) . . ?
C2 N1 Sr1 125.43(15) . . ?
C6 N1 Sr1 113.98(14) . . ?
C4 N2 C18 118.5(2) . . ?
C4 N2 Sr1 128.58(16) . . ?
C18 N2 Sr1 112.60(14) . . ?
N1 C2 C3 125.0(2) . . ?
N1 C2 C1 120.2(2) . . ?
C3 C2 C1 114.7(2) . . ?
C2 C3 C4 130.8(2) . . ?
N2 C4 C3 124.7(2) . . ?
N2 C4 C5 120.5(2) . . ?
C3 C4 C5 114.9(2) . . ?
C7 C6 C11 119.3(2) . . ?
C7 C6 N1 120.3(2) . . ?
C11 C6 N1 120.1(2) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 C12 118.4(2) . . ?
C6 C7 C12 121.8(2) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 122.0(3) . . ?
C10 C11 C6 118.7(3) . . ?
C10 C11 C15 119.4(2) . . ?
C6 C11 C15 121.8(2) . . ?
C7 C12 C14 111.7(2) . . ?
C7 C12 C13 110.9(2) . . ?
C14 C12 C13 110.6(2) . . ?
C11 C15 C17 109.0(3) . . ?
C11 C15 C16 112.5(2) . . ?
C17 C15 C16 111.3(3) . . ?
C23 C18 C19 119.6(2) . . ?
C23 C18 N2 120.5(2) . . ?
C19 C18 N2 119.8(2) . . ?
C23 C18 Sr1 99.95(14) . . ?
C19 C18 Sr1 120.09(16) . . ?
N2 C18 Sr1 44.51(10) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 C24 118.8(2) . . ?
C18 C19 C24 121.7(2) . . ?
C21 C20 C19 121.2(2) . . ?
C22 C21 C20 119.0(2) . . ?
C21 C22 C23 121.9(2) . . ?
C22 C23 C18 118.8(2) . . ?
C22 C23 C27 119.5(2) . . ?
C18 C23 C27 121.6(2) . . ?
C26 C24 C19 110.1(2) . . ?
C26 C24 C25 109.9(3) . . ?
C19 C24 C25 112.0(2) . . ?
C29 C27 C23 113.0(2) . . ?
C29 C27 C28 109.9(2) . . ?
C23 C27 C28 110.6(2) . . ?
C35 C30 C31 119.3(2) . . ?
C35 C30 P1 123.8(2) . . ?
C31 C30 P1 116.77(19) . . ?
C32 C31 C30 120.0(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C35 120.2(3) . . ?
C34 C35 C30 120.1(3) . . ?
C41 C36 C37 118.9(2) . . ?
C41 C36 P1 122.6(2) . . ?
C37 C36 P1 118.5(2) . . ?
C38 C37 C36 120.0(3) . . ?
C39 C38 C37 120.7(3) . . ?
C40 C39 C38 119.8(3) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C41 C36 120.5(3) . . ?
C47 C42 C43 119.5(2) . . ?
C47 C42 P1 119.04(19) . . ?
C43 C42 P1 121.4(2) . . ?
C44 C43 C42 119.5(3) . . ?
C45 C44 C43 120.7(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C47 120.5(3) . . ?
C42 C47 C46 119.8(3) . . ?
C3LA C2LA C7LA 120.0 . . ?
C2LA C3LA C4LA 120.0 . . ?
C5LA C4LA C3LA 120.0 . . ?
C4LA C5LA C6LA 120.0 . . ?
C4LA C5LA C1LA 125.4(7) . . ?
C6LA C5LA C1LA 114.2(7) . . ?
C7LA C6LA C5LA 120.0 . . ?
C6LA C7LA C2LA 120.0 . . ?
C2LB C1LB C6LB 120.0 . . ?
C1LB C2LB C3LB 120.0 . . ?
C2LB C3LB C4LB 120.0 . . ?
C5LB C4LB C3LB 120.0 . . ?
C4LB C5LB C6LB 120.0 . . ?
C5LB C6LB C1LB 120.0 . . ?
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
Sr1 O1 2.3677(19) . ?
Sr1 O1 2.3787(19) 3_755 ?
Sr1 O2 2.5384(16) . ?
Sr1 N2 2.5805(19) . ?
Sr1 N1 2.6225(19) . ?
Sr1 C18 3.398(2) . ?
Sr1 Sr1 3.7857(5) 3_755 ?
P1 O2 1.4961(17) . ?
P1 C30 1.801(3) . ?
P1 C42 1.802(3) . ?
P1 C36 1.808(3) . ?
O1 Sr1 2.3787(19) 3_755 ?
N1 C2 1.323(3) . ?
N1 C6 1.430(3) . ?
N2 C4 1.319(3) . ?
N2 C18 1.432(3) . ?
C1 C2 1.522(3) . ?
C2 C3 1.410(4) . ?
C3 C4 1.416(3) . ?
C4 C5 1.520(3) . ?
C6 C7 1.403(4) . ?
C6 C11 1.412(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.513(3) . ?
C8 C9 1.384(4) . ?
C9 C10 1.375(4) . ?
C10 C11 1.396(4) . ?
C11 C15 1.515(4) . ?
C12 C14 1.527(4) . ?
C12 C13 1.531(4) . ?
C15 C17 1.528(5) . ?
C15 C16 1.535(5) . ?
C18 C23 1.405(3) . ?
C18 C19 1.410(3) . ?
C19 C20 1.391(4) . ?
C19 C24 1.523(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.390(3) . ?
C23 C27 1.525(3) . ?
C24 C26 1.522(4) . ?
C24 C25 1.527(4) . ?
C27 C29 1.524(4) . ?
C27 C28 1.526(4) . ?
C30 C35 1.391(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.384(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.379(4) . ?
C34 C35 1.387(4) . ?
C36 C41 1.390(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.382(4) . ?
C38 C39 1.380(4) . ?
C39 C40 1.380(4) . ?
C40 C41 1.388(4) . ?
C42 C47 1.381(4) . ?
C42 C43 1.405(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.371(5) . ?
C45 C46 1.375(4) . ?
C46 C47 1.392(4) . ?
C1LA C5LA 1.612(10) . ?
C2LA C3LA 1.3900 . ?
C2LA C7LA 1.3900 . ?
C3LA C4LA 1.3900 . ?
C4LA C5LA 1.3900 . ?
C5LA C6LA 1.3900 . ?
C6LA C7LA 1.3900 . ?
C1LB C2LB 1.3900 . ?
C1LB C6LB 1.3900 . ?
C2LB C3LB 1.3900 . ?
C3LB C4LB 1.3900 . ?
C4LB C5LB 1.3900 . ?
C5LB C6LB 1.3900 . ?
