#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305312.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_4305312
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            'C77 H126 N10 O2 Sr2 Zr2'
_chemical_formula_weight         1581.56
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                77.800(10)
_cell_angle_beta                 65.730(10)
_cell_angle_gamma                84.980(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2960(10)
_cell_length_b                   13.6110(10)
_cell_length_c                   13.5970(10)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.000
_cell_measurement_theta_min      3.322
_cell_volume                     2027.6(3)
_computing_cell_refinement       'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20752
_diffrn_reflns_theta_full        59.04
_diffrn_reflns_theta_max         59.04
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.091
_exptl_absorpt_correction_T_max  0.6851
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+1.7541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                5474
_reflns_number_total             5672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800284u-file002_3.cif
_cod_data_source_block           5
_cod_database_code               4305312
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_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 0.658173(15) 0.209640(13) 0.817458(14) 0.01742(8) Uani 1 1 d . . .
Zr1 Zr 0.472646(14) 0.090270(12) 1.070468(13) 0.01496(7) Uani 1 1 d . . .
N1 N 0.87228(15) 0.21000(13) 0.67617(13) 0.0200(4) Uani 1 1 d . . .
N2 N 0.65781(15) 0.27980(12) 0.62835(13) 0.0192(4) Uani 1 1 d . . .
N3 N 0.35524(15) 0.10456(13) 1.23063(13) 0.0210(4) Uani 1 1 d . . .
N4 N 0.42830(15) 0.22372(12) 0.97673(13) 0.0199(4) Uani 1 1 d . . .
N5 N 0.63864(15) 0.13946(13) 1.05549(14) 0.0228(4) Uani 1 1 d . . .
O1 O 0.57267(12) 0.05109(10) 0.90780(11) 0.0185(3) Uani 1 1 d . . .
C1 C 0.92399(19) 0.23445(15) 0.56782(17) 0.0224(5) Uani 1 1 d . . .
C2 C 1.0584(2) 0.24127(19) 0.50984(19) 0.0322(5) Uani 1 1 d . . .
H2A H 1.0890 0.2790 0.5470 0.048 Uiso 1 1 calc R . .
H2B H 1.0807 0.2758 0.4333 0.048 Uiso 1 1 calc R . .
H2C H 1.0925 0.1734 0.5116 0.048 Uiso 1 1 calc R . .
C3 C 0.86087(19) 0.25849(16) 0.49985(17) 0.0239(5) Uani 1 1 d . . .
H3A H 0.9071 0.2580 0.4242 0.029 Uiso 1 1 calc R . .
C4 C 0.73990(19) 0.28317(15) 0.52667(17) 0.0221(5) Uani 1 1 d . . .
C5 C 0.7084(2) 0.32097(18) 0.42809(18) 0.0293(5) Uani 1 1 d . . .
H5A H 0.6373 0.3638 0.4492 0.044 Uiso 1 1 calc R . .
H5B H 0.6923 0.2636 0.4030 0.044 Uiso 1 1 calc R . .
H5C H 0.7753 0.3599 0.3685 0.044 Uiso 1 1 calc R . .
C6 C 0.94353(18) 0.20060(16) 0.73836(16) 0.0215(5) Uani 1 1 d . . .
C7 C 1.00270(18) 0.11032(16) 0.75931(17) 0.0234(5) Uani 1 1 d . . .
C8 C 1.06019(19) 0.10350(18) 0.83000(18) 0.0280(5) Uani 1 1 d . . .
H8A H 1.0994 0.0427 0.8456 0.034 Uiso 1 1 calc R . .
C9 C 1.0614(2) 0.18339(18) 0.87812(19) 0.0305(5) Uani 1 1 d . . .
H9A H 1.1015 0.1772 0.9258 0.037 Uiso 1 1 calc R . .
C10 C 1.0044(2) 0.27185(18) 0.85645(18) 0.0291(5) Uani 1 1 d . . .
H10A H 1.0058 0.3265 0.8893 0.035 Uiso 1 1 calc R . .
C11 C 0.94465(19) 0.28238(17) 0.78699(17) 0.0247(5) Uani 1 1 d . . .
C12 C 0.54104(18) 0.31856(15) 0.64532(16) 0.0197(4) Uani 1 1 d . . .
C13 C 0.5094(2) 0.41177(15) 0.68102(16) 0.0225(5) Uani 1 1 d . . .
C14 C 0.3929(2) 0.44640(16) 0.70607(17) 0.0270(5) Uani 1 1 d . . .
H14A H 0.3710 0.5091 0.7292 0.032 Uiso 1 1 calc R . .
C15 C 0.3084(2) 0.39175(17) 0.69805(18) 0.0284(5) Uani 1 1 d . . .
H15A H 0.2293 0.4166 0.7161 0.034 Uiso 1 1 calc R . .
C16 C 0.3392(2) 0.30089(16) 0.66366(17) 0.0257(5) Uani 1 1 d . . .
H16A H 0.2806 0.2637 0.6585 0.031 Uiso 1 1 calc R . .
C17 C 0.45474(19) 0.26278(15) 0.63633(16) 0.0218(5) Uani 1 1 d . . .
C18 C 0.2959(2) 0.02547(17) 1.32530(17) 0.0253(5) Uani 1 1 d . . .
H18A H 0.3127 -0.0399 1.3026 0.038 Uiso 0.50 1 calc PR . .
H18B H 0.2096 0.0374 1.3548 0.038 Uiso 0.50 1 calc PR . .
H18C H 0.3254 0.0257 1.3821 0.038 Uiso 0.50 1 calc PR . .
H18D H 0.2524 0.0554 1.3904 0.038 Uiso 0.50 1 calc PR . .
H18E H 0.3556 -0.0219 1.3382 0.038 Uiso 0.50 1 calc PR . .
H18F H 0.2398 -0.0102 1.3109 0.038 Uiso 0.50 1 calc PR . .
C19 C 0.3166(2) 0.20118(17) 1.26284(19) 0.0350(6) Uani 1 1 d . . .
H19A H 0.2988 0.2466 1.2050 0.052 Uiso 0.50 1 calc PR . .
H19B H 0.3801 0.2302 1.2737 0.052 Uiso 0.50 1 calc PR . .
H19C H 0.2447 0.1920 1.3316 0.052 Uiso 0.50 1 calc PR . .
H19D H 0.3169 0.1992 1.3352 0.052 Uiso 0.50 1 calc PR . .
H19E H 0.2357 0.2157 1.2665 0.052 Uiso 0.50 1 calc PR . .
H19F H 0.3710 0.2538 1.2086 0.052 Uiso 0.50 1 calc PR . .
C20 C 0.33205(19) 0.20665(17) 0.94524(18) 0.0259(5) Uani 1 1 d . . .
H20A H 0.2550 0.2195 1.0028 0.039 Uiso 1 1 calc R . .
H20B H 0.3349 0.1369 0.9360 0.039 Uiso 1 1 calc R . .
H20C H 0.3419 0.2521 0.8759 0.039 Uiso 1 1 calc R . .
C21 C 0.4259(2) 0.32753(16) 0.98921(19) 0.0290(5) Uani 1 1 d . . .
H21A H 0.3485 0.3419 1.0454 0.044 Uiso 1 1 calc R . .
H21B H 0.4380 0.3725 0.9190 0.044 Uiso 1 1 calc R . .
H21C H 0.4895 0.3381 1.0117 0.044 Uiso 1 1 calc R . .
C22 C 0.75024(19) 0.08228(18) 1.02032(19) 0.0286(5) Uani 1 1 d . . .
H22A H 0.7568 0.0379 1.0846 0.043 Uiso 1 1 calc R . .
H22B H 0.8179 0.1289 0.9844 0.043 Uiso 1 1 calc R . .
H22C H 0.7506 0.0418 0.9685 0.043 Uiso 1 1 calc R . .
C23 C 0.6412(2) 0.20244(19) 1.1297(2) 0.0341(6) Uani 1 1 d . . .
H23A H 0.6490 0.1596 1.1942 0.051 Uiso 1 1 calc R . .
H23B H 0.5671 0.2413 1.1534 0.051 Uiso 1 1 calc R . .
H23C H 0.7093 0.2485 1.0912 0.051 Uiso 1 1 calc R . .
C70 C 1.00534(19) 0.02067(16) 0.70743(18) 0.0257(5) Uani 1 1 d . . .
H70A H 0.9735 0.0437 0.6495 0.031 Uiso 1 1 calc R . .
C71 C 0.9249(2) -0.06471(18) 0.7921(2) 0.0341(6) Uani 1 1 d . . .
H71A H 0.9312 -0.1222 0.7571 0.051 Uiso 1 1 calc R . .
H71B H 0.8419 -0.0414 0.8201 0.051 Uiso 1 1 calc R . .
H71C H 0.9501 -0.0851 0.8531 0.051 Uiso 1 1 calc R . .
C72 C 1.1323(2) -0.01880(19) 0.6518(2) 0.0358(6) Uani 1 1 d . . .
H72A H 1.1844 0.0370 0.6014 0.054 Uiso 1 1 calc R . .
H72B H 1.1314 -0.0694 0.6104 0.054 Uiso 1 1 calc R . .
H72C H 1.1623 -0.0493 0.7079 0.054 Uiso 1 1 calc R . .
C110 C 0.8843(2) 0.38162(17) 0.76287(19) 0.0287(5) Uani 1 1 d . . .
H11A H 0.8447 0.3733 0.7140 0.034 Uiso 1 1 calc R . .
C111 C 0.9744(2) 0.46749(19) 0.7021(2) 0.0416(6) Uani 1 1 d . . .
H11B H 0.9331 0.5288 0.6834 0.062 Uiso 1 1 calc R . .
H11C H 1.0353 0.4496 0.6346 0.062 Uiso 1 1 calc R . .
H11D H 1.0124 0.4791 0.7494 0.062 Uiso 1 1 calc R . .
C112 C 0.7872(2) 0.40899(19) 0.8684(2) 0.0357(6) Uani 1 1 d . . .
H11E H 0.7466 0.4706 0.8495 0.054 Uiso 1 1 calc R . .
H11F H 0.8240 0.4197 0.9170 0.054 Uiso 1 1 calc R . .
H11G H 0.7293 0.3541 0.9059 0.054 Uiso 1 1 calc R . .
C130 C 0.6021(2) 0.47364(16) 0.68914(18) 0.0264(5) Uani 1 1 d . . .
H13A H 0.6464 0.4264 0.7267 0.032 Uiso 1 1 calc R . .
C131 C 0.5495(2) 0.55628(17) 0.7563(2) 0.0359(6) Uani 1 1 d . . .
H13B H 0.4890 0.5273 0.8285 0.054 Uiso 1 1 calc R . .
H13C H 0.5127 0.6080 0.7175 0.054 Uiso 1 1 calc R . .
H13D H 0.6130 0.5866 0.7659 0.054 Uiso 1 1 calc R . .
C132 C 0.6938(2) 0.52166(19) 0.5756(2) 0.0408(6) Uani 1 1 d . . .
H13E H 0.7502 0.5620 0.5846 0.061 Uiso 1 1 calc R . .
H13F H 0.6527 0.5649 0.5343 0.061 Uiso 1 1 calc R . .
H13G H 0.7372 0.4688 0.5355 0.061 Uiso 1 1 calc R . .
C170 C 0.4832(2) 0.16167(16) 0.60010(17) 0.0237(5) Uani 1 1 d . . .
H17A H 0.5712 0.1505 0.5747 0.028 Uiso 1 1 calc R . .
C171 C 0.4489(2) 0.15938(18) 0.5044(2) 0.0334(5) Uani 1 1 d . . .
H17B H 0.4883 0.2150 0.4436 0.050 Uiso 1 1 calc R . .
H17C H 0.3623 0.1663 0.5287 0.050 Uiso 1 1 calc R . .
H17D H 0.4744 0.0954 0.4795 0.050 Uiso 1 1 calc R . .
C172 C 0.4204(2) 0.07633(17) 0.69709(19) 0.0292(5) Uani 1 1 d . . .
H17E H 0.4415 0.0117 0.6729 0.044 Uiso 1 1 calc R . .
H17F H 0.3339 0.0860 0.7238 0.044 Uiso 1 1 calc R . .
H17G H 0.4459 0.0768 0.7565 0.044 Uiso 1 1 calc R . .
C101 C 0.0151(6) 0.3312(5) 1.1253(6) 0.0538(18) Uani 0.50 1 d PDU A -1
H10B H 0.0656 0.3385 1.1633 0.081 Uiso 0.50 1 calc PR A -1
H10C H 0.0500 0.2809 1.0788 0.081 Uiso 0.50 1 calc PR A -1
H10D H -0.0649 0.3095 1.1796 0.081 Uiso 0.50 1 calc PR A -1
C102 C 0.0067(6) 0.4297(6) 1.0553(7) 0.0354(19) Uani 0.50 1 d PDU A -1
C103 C 0.1024(9) 0.4745(7) 0.9647(8) 0.037(3) Uani 0.50 1 d PDU A -1
H10E H 0.1768 0.4403 0.9452 0.045 Uiso 0.50 1 calc PR A -1
C104 C 0.0964(14) 0.5672(7) 0.8996(10) 0.058(3) Uani 0.50 1 d PDU A -1
H10F H 0.1657 0.5972 0.8401 0.070 Uiso 0.50 1 calc PR A -1
C105 C -0.0154(9) 0.6150(7) 0.9248(9) 0.060(3) Uani 0.50 1 d PDU A -1
H10G H -0.0240 0.6778 0.8822 0.072 Uiso 0.50 1 calc PR A -1
C106 C -0.1133(12) 0.5672(8) 1.0145(12) 0.051(3) Uani 0.50 1 d PDU A -1
H10H H -0.1896 0.5978 1.0312 0.061 Uiso 0.50 1 calc PR A -1
C107 C -0.1033(9) 0.4771(7) 1.0798(10) 0.044(3) Uani 0.50 1 d PDU A -1
H10I H -0.1715 0.4478 1.1413 0.053 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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 N1 115.88(5) . . y
O1 Sr1 N2 117.67(5) . . y
N1 Sr1 N2 72.17(5) . . y
O1 Sr1 N4 68.11(5) . . y
N1 Sr1 N4 175.14(5) . . y
N2 Sr1 N4 108.84(5) . . y
O1 Sr1 N5 63.93(5) . . ?
N1 Sr1 N5 112.40(5) . . ?
N2 Sr1 N5 174.34(5) . . ?
N4 Sr1 N5 66.32(5) . . ?
O1 Sr1 C6 110.99(5) . . ?
N1 Sr1 C6 25.42(5) . . ?
N2 Sr1 C6 96.52(5) . . ?
N4 Sr1 C6 151.84(5) . . ?
N5 Sr1 C6 87.63(5) . . ?
O1 Sr1 C12 110.56(5) . . ?
N1 Sr1 C12 96.54(5) . . ?
N2 Sr1 C12 24.68(5) . . ?
N4 Sr1 C12 84.22(5) . . ?
N5 Sr1 C12 150.15(5) . . ?
C6 Sr1 C12 120.02(5) . . ?
O1 Sr1 Zr1 40.08(3) . . ?
N1 Sr1 Zr1 142.15(4) . . ?
N2 Sr1 Zr1 139.70(4) . . ?
N4 Sr1 Zr1 39.28(3) . . ?
N5 Sr1 Zr1 37.82(3) . . ?
C6 Sr1 Zr1 121.63(4) . . ?
C12 Sr1 Zr1 118.12(4) . . ?
O1 Zr1 N3 93.32(6) 2_657 . y
O1 Zr1 N5 125.63(6) 2_657 . y
N3 Zr1 N5 103.80(7) . . y
O1 Zr1 N4 129.44(6) 2_657 . y
N3 Zr1 N4 100.47(7) . . y
N5 Zr1 N4 97.89(7) . . y
O1 Zr1 O1 76.33(6) 2_657 . y
N3 Zr1 O1 168.82(6) . . y
N5 Zr1 O1 85.92(6) . . y
N4 Zr1 O1 83.38(6) . . y
O1 Zr1 Zr1 40.55(4) 2_657 2_657 ?
N3 Zr1 Zr1 133.72(5) . 2_657 ?
N5 Zr1 Zr1 107.63(5) . 2_657 ?
N4 Zr1 Zr1 107.76(4) . 2_657 ?
O1 Zr1 Zr1 35.78(3) . 2_657 ?
O1 Zr1 Sr1 119.57(4) 2_657 . ?
N3 Zr1 Sr1 146.56(5) . . ?
N5 Zr1 Sr1 63.28(5) . . ?
N4 Zr1 Sr1 54.98(5) . . ?
O1 Zr1 Sr1 43.29(3) . . ?
Zr1 Zr1 Sr1 79.043(11) 2_657 . ?
C1 N1 C6 119.27(17) . . ?
C1 N1 Sr1 134.41(14) . . ?
C6 N1 Sr1 104.80(12) . . ?
C4 N2 C12 119.81(17) . . ?
C4 N2 Sr1 133.01(14) . . ?
C12 N2 Sr1 107.16(11) . . ?
C19 N3 C18 108.40(17) . . ?
C19 N3 Zr1 122.96(14) . . ?
C18 N3 Zr1 128.60(13) . . ?
C21 N4 C20 109.89(17) . . ?
C21 N4 Zr1 128.64(13) . . ?
C20 N4 Zr1 112.48(13) . . ?
C21 N4 Sr1 101.42(13) . . ?
C20 N4 Sr1 115.10(12) . . ?
Zr1 N4 Sr1 85.74(6) . . ?
C22 N5 C23 108.86(17) . . ?
C22 N5 Zr1 124.68(14) . . ?
C23 N5 Zr1 119.65(14) . . ?
C22 N5 Sr1 92.59(12) . . ?
C23 N5 Sr1 127.30(13) . . ?
Zr1 N5 Sr1 78.90(5) . . ?
Zr1 O1 Zr1 103.67(6) 2_657 . ?
Zr1 O1 Sr1 159.52(7) 2_657 . ?
Zr1 O1 Sr1 96.63(5) . . ?
N1 C1 C3 123.79(19) . . ?
N1 C1 C2 120.22(19) . . ?
C3 C1 C2 115.96(18) . . ?
C4 C3 C1 129.93(19) . . ?
N2 C4 C3 124.73(19) . . ?
N2 C4 C5 120.66(19) . . ?
C3 C4 C5 114.53(18) . . ?
C7 C6 C11 120.31(19) . . ?
C7 C6 N1 121.80(19) . . ?
C11 C6 N1 117.66(19) . . ?
C7 C6 Sr1 121.55(13) . . ?
C11 C6 Sr1 92.76(13) . . ?
N1 C6 Sr1 49.78(9) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C70 119.4(2) . . ?
C6 C7 C70 122.14(19) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 119.7(2) . . ?
C9 C10 C11 121.0(2) . . ?
C10 C11 C6 118.9(2) . . ?
C10 C11 C110 119.9(2) . . ?
C6 C11 C110 121.16(19) . . ?
C17 C12 C13 120.00(19) . . ?
C17 C12 N2 121.69(18) . . ?
C13 C12 N2 118.10(18) . . ?
C17 C12 Sr1 116.68(13) . . ?
C13 C12 Sr1 98.75(12) . . ?
N2 C12 Sr1 48.16(9) . . ?
C14 C13 C12 118.53(19) . . ?
C14 C13 C130 120.87(19) . . ?
C12 C13 C130 120.58(19) . . ?
C15 C14 C13 121.5(2) . . ?
C14 C15 C16 119.9(2) . . ?
C15 C16 C17 121.3(2) . . ?
C16 C17 C12 118.79(19) . . ?
C16 C17 C170 118.95(19) . . ?
C12 C17 C170 122.25(19) . . ?
C7 C70 C72 112.21(18) . . ?
C7 C70 C71 111.44(18) . . ?
C72 C70 C71 109.93(19) . . ?
C11 C110 C111 111.89(19) . . ?
C11 C110 C112 111.55(19) . . ?
C111 C110 C112 110.2(2) . . ?
C13 C130 C131 114.35(19) . . ?
C13 C130 C132 112.14(18) . . ?
C131 C130 C132 108.30(19) . . ?
C17 C170 C171 111.82(18) . . ?
C17 C170 C172 110.52(18) . . ?
C171 C170 C172 110.31(18) . . ?
C103 C102 C107 117.9(7) . . ?
C103 C102 C101 123.1(7) . . ?
C107 C102 C101 118.9(7) . . ?
C102 C103 C104 123.8(10) . . ?
C103 C104 C105 118.0(12) . . ?
C106 C105 C104 117.9(9) . . ?
C107 C106 C105 122.6(11) . . ?
C106 C107 C102 119.8(10) . . ?
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 2.3423(14) . y
Sr1 N1 2.5421(17) . y
Sr1 N2 2.5484(16) . y
Sr1 N4 2.7865(17) . y
Sr1 N5 3.0887(17) . ?
Sr1 C6 3.219(2) . ?
Sr1 C12 3.268(2) . ?
Sr1 Zr1 3.3931(6) . y
Zr1 O1 1.9778(13) 2_657 y
Zr1 N3 2.1000(17) . y
Zr1 N5 2.1203(17) . y
Zr1 N4 2.1542(17) . y
Zr1 O1 2.1992(13) . y
Zr1 Zr1 3.2870(4) 2_657 y
N1 C1 1.321(3) . ?
N1 C6 1.429(3) . ?
N2 C4 1.329(3) . ?
N2 C12 1.428(3) . ?
N3 C19 1.453(3) . ?
N3 C18 1.459(3) . ?
N4 C21 1.455(3) . ?
N4 C20 1.464(3) . ?
N5 C22 1.466(3) . ?
N5 C23 1.467(3) . ?
O1 Zr1 1.9778(13) 2_657 ?
C1 C3 1.407(3) . ?
C1 C2 1.512(3) . ?
C3 C4 1.406(3) . ?
C4 C5 1.520(3) . ?
C6 C7 1.409(3) . ?
C6 C11 1.413(3) . ?
C7 C8 1.393(3) . ?
C7 C70 1.525(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.395(3) . ?
C11 C110 1.523(3) . ?
C12 C17 1.416(3) . ?
C12 C13 1.420(3) . ?
C13 C14 1.393(3) . ?
C13 C130 1.526(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.394(3) . ?
C17 C170 1.523(3) . ?
C70 C72 1.534(3) . ?
C70 C71 1.534(3) . ?
C110 C111 1.530(3) . ?
C110 C112 1.537(3) . ?
C130 C131 1.529(3) . ?
C130 C132 1.534(3) . ?
C170 C171 1.530(3) . ?
C170 C172 1.535(3) . ?
C101 C102 1.493(9) . ?
C102 C103 1.375(11) . ?
C102 C107 1.388(11) . ?
C103 C104 1.396(11) . ?
C104 C105 1.407(12) . ?
C105 C106 1.399(13) . ?
C106 C107 1.382(11) . ?
