#------------------------------------------------------------------------------
#$Date: 2017-10-17 08:15:37 +0300 (Tue, 17 Oct 2017) $
#$Revision: 202050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229342.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_7229342
loop_
_publ_author_name
'Dong, Xiu-Yan'
'Li, Xiao-Yan'
'Liu, Ling-Zhi'
'Zhang, Han'
'Ding, Yu-Jie'
'Dong, Wen-Kui'
_publ_section_title
;
 Tri- and hexanuclear heterometallic Ni(ii)--M(ii) (M = Ca, Sr and Ba)
 bis(salamo)-type complexes: synthesis, structure and fluorescence
 properties
;
_journal_issue                   76
_journal_name_full               'RSC Adv.'
_journal_page_first              48394
_journal_paper_doi               10.1039/C7RA07826A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety
'C38 H42 N4 Ni2 O16 Sr, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C42 H54 Cl4 N4 Ni2 O18 Sr'
_chemical_formula_weight         1249.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-07-15 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6620(5)
_cell_length_b                   17.8187(5)
_cell_length_c                   12.4666(3)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    154.89(10)
_cell_measurement_theta_max      24.1120
_cell_measurement_theta_min      3.8620
_cell_volume                     5256.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      154.89(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00   66.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000   60.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0028601000
_diffrn_orient_matrix_UB_12      -0.0133971000
_diffrn_orient_matrix_UB_13      0.0532983000
_diffrn_orient_matrix_UB_21      0.0190681000
_diffrn_orient_matrix_UB_22      -0.0280003000
_diffrn_orient_matrix_UB_23      -0.0180613000
_diffrn_orient_matrix_UB_31      0.0229535000
_diffrn_orient_matrix_UB_32      0.0249215000
_diffrn_orient_matrix_UB_33      0.0083683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+5.6412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3648
_reflns_number_total             5173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra07826a2.cif
_cod_data_source_block           d846
_cod_database_code               7229342
_chemical_oxdiff_formula         'C27 H15 O6 Cu'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C19-H8
 1.868573 with sigma of 0.02
 Ni1-H8
 2.685949 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C8(H8A), C11(H11), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-23
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sr1 Sr 0.5000 0.13886(3) 0.7500 0.03173(14) Uani 1 2 d S T P
Ni1 Ni 0.40476(2) 0.22714(3) 0.57165(4) 0.03223(14) Uani 1 1 d D . .
O2 O 0.41429(10) 0.12336(14) 0.6325(2) 0.0349(6) Uani 1 1 d . . .
O1 O 0.43151(11) 0.02171(15) 0.7789(2) 0.0433(7) Uani 1 1 d . . .
O3 O 0.32046(12) 0.21691(18) 0.3812(2) 0.0540(8) Uani 1 1 d . . .
O4 O 0.34332(11) 0.36054(17) 0.4809(2) 0.0505(8) Uani 1 1 d . . .
O5 O 0.45870(11) 0.26020(14) 0.6840(2) 0.0365(6) Uani 1 1 d . . .
O6 O 0.46882(11) 0.20991(16) 0.4621(2) 0.0403(7) Uani 1 1 d . . .
O7 O 0.53720(11) 0.15859(17) 0.5623(2) 0.0453(7) Uani 1 1 d . . .
O8 O 0.33943(11) 0.24424(17) 0.6913(2) 0.0468(8) Uani 1 1 d D . .
H8 H 0.3445(10) 0.222(2) 0.7515(15) 0.070 Uiso 1 1 d DR . .
N1 N 0.34298(13) 0.1818(2) 0.4738(2) 0.0391(8) Uani 1 1 d . . .
N2 N 0.39398(14) 0.3381(2) 0.5360(3) 0.0414(9) Uani 1 1 d . . .
C2 C 0.37341(16) 0.0745(2) 0.6466(3) 0.0330(9) Uani 1 1 d . . .
C7 C 0.32284(16) 0.0739(2) 0.5871(3) 0.0409(10) Uani 1 1 d . . .
C6 C 0.28108(18) 0.0199(3) 0.6091(4) 0.0573(13) Uani 1 1 d . . .
H6 H 0.2475 0.0203 0.5705 0.069 Uiso 1 1 calc R . .
C5 C 0.2893(2) -0.0331(3) 0.6865(4) 0.0628(14) Uani 1 1 d . . .
H5 H 0.2613 -0.0683 0.7005 0.075 Uiso 1 1 calc R . .
C4 C 0.33931(19) -0.0347(2) 0.7441(4) 0.0530(12) Uani 1 1 d . . .
H4 H 0.3451 -0.0716 0.7958 0.064 Uiso 1 1 calc R . .
C3 C 0.38015(16) 0.0179(2) 0.7252(3) 0.0384(10) Uani 1 1 d . . .
C1 C 0.4388(2) -0.0255(3) 0.8703(4) 0.0651(14) Uani 1 1 d . . .
H1A H 0.4758 -0.0178 0.8999 0.098 Uiso 1 1 calc GR . .
H1B H 0.4347 -0.0770 0.8493 0.098 Uiso 1 1 calc GR . .
H1C H 0.4108 -0.0134 0.9233 0.098 Uiso 1 1 calc GR . .
C8 C 0.31235(17) 0.1253(3) 0.4998(3) 0.0440(11) Uani 1 1 d . . .
H8A H 0.2803 0.1165 0.4585 0.053 Uiso 1 1 calc R . .
C9 C 0.35975(19) 0.2691(3) 0.3359(3) 0.0555(13) Uani 1 1 d . . .
H9A H 0.3582 0.2656 0.2583 0.067 Uiso 1 1 calc R . .
H9B H 0.3977 0.2555 0.3583 0.067 Uiso 1 1 calc R . .
C10 C 0.3484(2) 0.3489(3) 0.3685(4) 0.0577(13) Uani 1 1 d . . .
H10A H 0.3787 0.3803 0.3417 0.069 Uiso 1 1 calc R . .
H10B H 0.3137 0.3653 0.3343 0.069 Uiso 1 1 calc R . .
C11 C 0.41469(17) 0.3947(2) 0.5858(3) 0.0440(11) Uani 1 1 d . . .
H11 H 0.3990 0.4413 0.5704 0.053 Uiso 1 1 calc R . .
C12 C 0.46028(16) 0.3932(2) 0.6639(3) 0.0381(10) Uani 1 1 d . . .
C13 C 0.48228(17) 0.4640(2) 0.7043(4) 0.0491(12) Uani 1 1 d . . .
C14 C 0.4682(2) 0.5336(3) 0.6583(5) 0.0754(17) Uani 1 1 d . . .
H14 H 0.4470 0.5346 0.5955 0.090 Uiso 1 1 calc R . .
C15 C 0.4849(2) 0.6002(3) 0.7038(6) 0.094(2) Uani 1 1 d . . .
H15 H 0.4755 0.6454 0.6712 0.113 Uiso 1 1 calc R . .
C16 C 0.47802(15) 0.3259(2) 0.7082(3) 0.0325(9) Uani 1 1 d . . .
C17 C 0.51741(16) 0.1824(2) 0.4756(3) 0.0344(9) Uani 1 1 d . . .
C18 C 0.55489(18) 0.1779(3) 0.3782(3) 0.0582(13) Uani 1 1 d . . .
H18A H 0.5622 0.1262 0.3613 0.087 Uiso 1 1 calc GR . .
H18B H 0.5900 0.2030 0.3926 0.087 Uiso 1 1 calc GR . .
H18C H 0.5364 0.2015 0.3185 0.087 Uiso 1 1 calc GR . .
C19 C 0.28179(18) 0.2620(3) 0.6821(4) 0.0688(15) Uani 1 1 d D . .
H19A H 0.2762 0.2943 0.6214 0.103 Uiso 1 1 calc GR . .
H19B H 0.2694 0.2872 0.7460 0.103 Uiso 1 1 calc GR . .
H19C H 0.2603 0.2168 0.6726 0.103 Uiso 1 1 calc GR . .
Cl1 Cl 0.34435(11) 0.44454(12) 0.85665(19) 0.1521(9) Uani 1 1 d . . .
Cl2 Cl 0.35065(8) 0.35004(14) 1.03930(16) 0.1305(8) Uani 1 1 d . . .
C21 C 0.3776(3) 0.3692(4) 0.9125(5) 0.098(2) Uani 1 1 d . . .
H21A H 0.4178 0.3794 0.9179 0.118 Uiso 1 1 calc R . .
H21B H 0.3726 0.3257 0.8667 0.118 Uiso 1 1 calc R . .
O9 O 0.35496(13) 0.1792(2) 0.8810(3) 0.0706(10) Uani 1 1 d . . .
H9 H 0.3863 0.1707 0.9062 0.106 Uiso 1 1 calc GR . .
C20 C 0.3146(2) 0.1374(4) 0.9358(5) 0.092(2) Uani 1 1 d . . .
H20A H 0.2960 0.1041 0.8867 0.138 Uiso 1 1 calc GR . .
H20B H 0.2874 0.1706 0.9674 0.138 Uiso 1 1 calc GR . .
H20C H 0.3327 0.1087 0.9911 0.138 Uiso 1 1 calc GR . .
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
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
Ni1 Sr1 Ni1 127.15(2) 4_656 .
O2 Sr1 Ni1 33.81(6) . .
O2 Sr1 Ni1 33.81(6) 4_656 4_656
O2 Sr1 Ni1 158.21(6) 4_656 .
O2 Sr1 Ni1 158.21(6) . 4_656
O2 Sr1 O2 167.40(12) 4_656 .
O2 Sr1 O1 108.97(8) 4_656 .
O2 Sr1 O1 60.20(8) . .
O2 Sr1 O1 108.97(8) . 4_656
O2 Sr1 O1 60.20(8) 4_656 4_656
O2 Sr1 O7 105.89(8) 4_656 .
O2 Sr1 O7 105.89(8) . 4_656
O2 Sr1 O7 75.92(8) . .
O2 Sr1 O7 75.92(8) 4_656 4_656
O2 Sr1 C16 84.01(9) . .
O2 Sr1 C16 108.59(8) . 4_656
O2 Sr1 C16 84.01(9) 4_656 4_656
O2 Sr1 C16 108.59(9) 4_656 .
O1 Sr1 Ni1 92.62(6) . .
O1 Sr1 Ni1 92.63(6) 4_656 4_656
O1 Sr1 Ni1 130.60(6) . 4_656
O1 Sr1 Ni1 130.60(6) 4_656 .
O1 Sr1 O1 76.99(12) 4_656 .
O1 Sr1 C16 133.81(8) 4_656 4_656
O1 Sr1 C16 146.75(9) 4_656 .
O1 Sr1 C16 146.75(9) . 4_656
O1 Sr1 C16 133.81(8) . .
O5 Sr1 Ni1 94.08(6) . 4_656
O5 Sr1 Ni1 33.14(6) . .
O5 Sr1 Ni1 94.08(6) 4_656 .
O5 Sr1 Ni1 33.14(6) 4_656 4_656
O5 Sr1 O2 126.78(8) . 4_656
O5 Sr1 O2 126.78(8) 4_656 .
O5 Sr1 O2 65.81(8) . .
O5 Sr1 O2 65.81(8) 4_656 4_656
O5 Sr1 O1 118.79(8) 4_656 4_656
O5 Sr1 O1 150.00(8) 4_656 .
O5 Sr1 O1 150.00(8) . 4_656
O5 Sr1 O1 118.79(8) . .
O5 Sr1 O5 61.16(11) 4_656 .
O5 Sr1 O7 92.76(9) . 4_656
O5 Sr1 O7 73.26(9) 4_656 4_656
O5 Sr1 O7 92.77(9) 4_656 .
O5 Sr1 O7 73.26(9) . .
O5 Sr1 C16 43.00(9) 4_656 .
O5 Sr1 C16 18.20(8) . .
O5 Sr1 C16 18.20(8) 4_656 4_656
O5 Sr1 C16 43.00(9) . 4_656
O7 Sr1 Ni1 65.00(6) . .
O7 Sr1 Ni1 107.38(6) . 4_656
O7 Sr1 Ni1 107.38(6) 4_656 .
O7 Sr1 Ni1 65.00(6) 4_656 4_656
O7 Sr1 O1 116.48(9) 4_656 4_656
O7 Sr1 O1 116.48(9) . .
O7 Sr1 O1 76.83(9) 4_656 .
O7 Sr1 O1 76.83(9) . 4_656
O7 Sr1 O7 163.99(14) . 4_656
O7 Sr1 C16 87.27(9) . 4_656
O7 Sr1 C16 77.04(9) . .
O7 Sr1 C16 87.26(9) 4_656 .
O7 Sr1 C16 77.04(9) 4_656 4_656
C16 Sr1 Ni1 51.13(6) . .
C16 Sr1 Ni1 51.13(6) 4_656 4_656
C16 Sr1 Ni1 76.03(6) . 4_656
C16 Sr1 Ni1 76.03(6) 4_656 .
C16 Sr1 C16 24.90(12) . 4_656
O2 Ni1 Sr1 44.13(7) . .
O2 Ni1 O6 91.73(10) . .
O2 Ni1 O8 87.13(10) . .
O2 Ni1 N1 86.72(12) . .
O2 Ni1 N2 170.41(12) . .
O5 Ni1 Sr1 43.79(7) . .
O5 Ni1 O2 86.26(10) . .
O5 Ni1 O6 92.21(10) . .
O5 Ni1 O8 86.08(11) . .
O5 Ni1 N1 170.72(12) . .
O5 Ni1 N2 86.94(12) . .
O6 Ni1 Sr1 83.20(7) . .
O6 Ni1 O8 178.00(10) . .
O6 Ni1 N1 94.07(12) . .
O8 Ni1 Sr1 94.84(7) . .
N1 Ni1 Sr1 130.39(10) . .
N1 Ni1 O8 87.51(12) . .
N2 Ni1 Sr1 130.33(10) . .
N2 Ni1 O6 95.27(12) . .
N2 Ni1 O8 85.68(12) . .
N2 Ni1 N1 99.27(14) . .
Ni1 O2 Sr1 102.06(10) . .
C2 O2 Sr1 126.1(2) . .
C2 O2 Ni1 125.3(2) . .
C3 O1 Sr1 120.3(2) . .
C3 O1 C1 117.5(3) . .
C1 O1 Sr1 119.7(2) . .
N1 O3 C9 111.3(3) . .
C10 O4 N2 111.1(3) . .
Ni1 O5 Sr1 103.06(10) . .
C16 O5 Sr1 124.4(2) . .
C16 O5 Ni1 131.4(2) . .
C17 O6 Ni1 129.8(2) . .
C17 O7 Sr1 135.8(2) . .
Ni1 O8 H8 116.1(14) . .
C19 O8 Ni1 131.9(3) . .
C19 O8 H8 108.2(14) . .
O3 N1 Ni1 125.1(3) . .
C8 N1 Ni1 123.8(3) . .
C8 N1 O3 109.9(3) . .
O4 N2 Ni1 118.5(2) . .
C11 N2 Ni1 127.5(3) . .
C11 N2 O4 109.3(3) . .
O2 C2 C7 124.1(4) . .
O2 C2 C3 118.8(3) . .
C7 C2 C3 117.1(4) . .
C2 C7 C8 122.6(4) . .
C6 C7 C2 119.9(4) . .
C6 C7 C8 117.4(4) . .
C7 C6 H6 119.6 . .
C5 C6 C7 120.8(4) . .
C5 C6 H6 119.6 . .
C6 C5 H5 119.9 . .
C6 C5 C4 120.2(4) . .
C4 C5 H5 119.9 . .
C5 C4 H4 120.0 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120.0 . .
O1 C3 C2 113.4(3) . .
C4 C3 O1 124.7(4) . .
C4 C3 C2 121.9(4) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C8 C7 126.3(4) . .
N1 C8 H8A 116.9 . .
C7 C8 H8A 116.9 . .
O3 C9 H9A 109.0 . .
O3 C9 H9B 109.0 . .
O3 C9 C10 113.1(4) . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
O4 C10 C9 114.8(4) . .
O4 C10 H10A 108.6 . .
O4 C10 H10B 108.6 . .
C9 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
H10A C10 H10B 107.5 . .
N2 C11 H11 116.8 . .
N2 C11 C12 126.4(4) . .
C12 C11 H11 116.8 . .
C11 C12 C13 118.8(4) . .
C16 C12 C11 120.5(4) . .
C16 C12 C13 120.2(4) . .
C13 C13 C12 119.4(2) 4_656 .
C14 C13 C12 122.6(4) . .
C14 C13 C13 117.9(3) . 4_656
C13 C14 H14 119.2 . .
C15 C14 C13 121.7(5) . .
C15 C14 H14 119.2 . .
C14 C15 H15 119.9 . .
C15 C15 C14 120.2(3) 4_656 .
C15 C15 H15 119.9 4_656 .
O5 C16 Sr1 37.35(16) . .
O5 C16 C12 125.7(3) . .
O5 C16 C16 114.5(2) . 4_656
C12 C16 Sr1 162.2(3) . .
C12 C16 C16 119.8(2) . 4_656
C16 C16 Sr1 77.55(6) 4_656 .
O6 C17 C18 116.8(4) . .
O7 C17 O6 126.0(3) . .
O7 C17 C18 117.3(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O8 C19 H19A 109.5 . .
O8 C19 H19B 109.5 . .
O8 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Cl1 C21 Cl2 110.9(4) . .
Cl1 C21 H21A 109.5 . .
Cl1 C21 H21B 109.5 . .
Cl2 C21 H21A 109.5 . .
Cl2 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C20 O9 H9 109.5 . .
O9 C20 H20A 109.5 . .
O9 C20 H20B 109.5 . .
O9 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 Ni1 3.5351(5) .
Sr1 Ni1 3.5351(5) 4_656
Sr1 O2 2.517(2) 4_656
Sr1 O2 2.517(2) .
Sr1 O1 2.667(3) 4_656
Sr1 O1 2.667(3) .
Sr1 O5 2.511(2) .
Sr1 O5 2.511(2) 4_656
Sr1 O7 2.525(3) .
Sr1 O7 2.525(3) 4_656
Sr1 C16 3.414(4) .
Sr1 C16 3.414(4) 4_656
Ni1 O2 2.011(3) .
Ni1 O5 1.984(2) .
Ni1 O6 2.063(3) .
Ni1 O8 2.169(3) .
Ni1 N1 2.068(3) .
Ni1 N2 2.042(3) .
O2 C2 1.313(4) .
O1 C3 1.389(4) .
O1 C1 1.427(5) .
O3 N1 1.417(4) .
O3 C9 1.431(5) .
O4 N2 1.438(4) .
O4 C10 1.422(5) .
O5 C16 1.293(4) .
O6 C17 1.261(4) .
O7 C17 1.252(4) .
O8 H8 0.854(9) .
O8 C19 1.405(5) .
N1 C8 1.283(5) .
N2 C11 1.282(5) .
C2 C7 1.408(5) .
C2 C3 1.416(5) .
C7 C6 1.407(6) .
C7 C8 1.443(6) .
C6 H6 0.9300 .
C6 C5 1.364(6) .
C5 H5 0.9300 .
C5 C4 1.384(6) .
C4 H4 0.9300 .
C4 C3 1.367(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C8 H8A 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.503(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9300 .
C11 C12 1.453(5) .
C12 C13 1.454(5) .
C12 C16 1.385(5) .
C13 C13 1.414(8) 4_656
C13 C14 1.408(6) .
C14 H14 0.9300 .
C14 C15 1.373(7) .
C15 C15 1.354(11) 4_656
C15 H15 0.9300 .
C16 C16 1.472(7) 4_656
C17 C18 1.506(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
Cl1 C21 1.705(7) .
Cl2 C21 1.739(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
O9 H9 0.8200 .
O9 C20 1.390(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Sr1 O2 C2 C7 171.6(3) . .
Sr1 O2 C2 C3 -9.2(5) . .
Sr1 O1 C3 C2 8.6(4) . .
Sr1 O1 C3 C4 -171.7(3) . .
Sr1 O5 C16 C12 172.3(3) . .
Sr1 O5 C16 C16 -8.6(5) . 4_656
Sr1 O7 C17 O6 5.4(7) . .
Sr1 O7 C17 C18 -174.6(3) . .
Ni1 O2 C2 C7 25.4(5) . .
Ni1 O2 C2 C3 -155.4(3) . .
Ni1 O5 C16 Sr1 -165.9(4) . .
Ni1 O5 C16 C12 6.4(6) . .
Ni1 O5 C16 C16 -174.6(3) . 4_656
Ni1 O6 C17 O7 0.3(6) . .
Ni1 O6 C17 C18 -179.6(3) . .
Ni1 N1 C8 C7 -14.6(6) . .
Ni1 N2 C11 C12 14.7(6) . .
O2 C2 C7 C6 -179.1(4) . .
O2 C2 C7 C8 3.5(6) . .
O2 C2 C3 O1 -0.3(5) . .
O2 C2 C3 C4 180.0(4) . .
O3 N1 C8 C7 177.5(4) . .
O3 C9 C10 O4 52.2(5) . .
O4 N2 C11 C12 169.7(4) . .
N1 O3 C9 C10 -98.2(4) . .
N2 O4 C10 C9 59.1(5) . .
N2 C11 C12 C13 173.8(4) . .
N2 C11 C12 C16 -13.6(6) . .
C2 C7 C6 C5 -1.2(7) . .
C2 C7 C8 N1 -8.8(6) . .
C7 C2 C3 O1 178.9(3) . .
C7 C2 C3 C4 -0.8(6) . .
C7 C6 C5 C4 -0.4(7) . .
C6 C7 C8 N1 173.7(4) . .
C6 C5 C4 C3 1.3(7) . .
C5 C4 C3 O1 179.6(4) . .
C5 C4 C3 C2 -0.8(7) . .
C3 C2 C7 C6 1.7(6) . .
C3 C2 C7 C8 -175.7(4) . .
C1 O1 C3 C2 170.7(3) . .
C1 O1 C3 C4 -9.6(6) . .
C8 C7 C6 C5 176.4(4) . .
C9 O3 N1 Ni1 25.3(4) . .
C9 O3 N1 C8 -167.0(3) . .
C10 O4 N2 Ni1 -82.4(4) . .
C10 O4 N2 C11 120.1(4) . .
C11 C12 C13 C13 166.7(5) . 4_656
C11 C12 C13 C14 -11.0(7) . .
C11 C12 C16 Sr1 17.9(11) . .
C11 C12 C16 O5 2.5(6) . .
C11 C12 C16 C16 -176.5(4) . 4_656
C12 C13 C14 C15 173.5(5) . .
C13 C12 C16 Sr1 -169.5(7) . .
C13 C12 C16 O5 175.1(4) . .
C13 C12 C16 C16 -3.9(7) . 4_656
C13 C13 C14 C15 -4.3(9) 4_656 .
C13 C14 C15 C15 -0.9(12) . 4_656
C16 C12 C13 C13 -6.0(8) . 4_656
C16 C12 C13 C14 176.3(4) . .
