# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj180309a
_database_code_depnum_ccdc_archive 'CCDC 1905398'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 F40 Mg2 N4'
_chemical_formula_sum            'C48 F40 Mg2 N4'
_chemical_formula_weight         1441.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg F '
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7838(4)
_cell_length_b                   10.8947(4)
_cell_length_c                   11.2504(4)
_cell_angle_alpha                90.810(3)
_cell_angle_beta                 113.380(4)
_cell_angle_gamma                102.982(3)
_cell_volume                     1174.32(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.8320
_cell_measurement_theta_min      4.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -3 0.0757
3 0 -7 0.0994
6 1 -2 0.1068
1 1 6 0.0925
-4 -1 7 0.1044
2 3 -6 0.0782
-2 7 -1 0.0695
-4 1 7 0.0933
3 4 -6 0.0832
2 6 -2 0.0818
1 6 0 0.0860
0 6 4 0.0934
-2 2 7 0.0943
-3 -1 7 0.0991
-3 -4 6 0.1060
-1 -6 0 0.0699
0 -6 -2 0.0722
-1 -3 -5 0.0837
5 4 -3 0.0919
4 4 0 0.0893
-1 1 7 0.0919
6 0 0 0.1067
4 0 3 0.0976
1 0 6 0.0902
-1 0 7 0.0909
-6 0 6 0.1171
0 0 -7 0.0895
-2 2 -6 0.0834
-6 3 -1 0.0867
-1 -1 7 0.0922
2 -2 6 0.0963
-3 5 -4 0.0700
-5 6 0 0.0773
-1 -3 7 0.0926
1 -4 5 0.1048
-1 -6 3 0.0860
1 -7 0 0.0782
-1 -5 -3 0.0663
-3 -6 0 0.0766
0 5 -5 0.0605
-4 7 -1 0.0609
-3 4 6 0.0988
0 3 6 0.0917
4 4 -4 0.0872
-1 -6 -2 0.0610

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.156
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9954 -0.9977 -3.0015 -0.2096 -0.8767 0.3528
3.0014 0.0027 -7.0005 -0.0334 -0.0072 0.9594
5.9965 0.9997 -1.9988 0.1843 0.8487 0.3311
0.9962 0.9967 6.0014 0.2070 0.6055 -0.7813
-4.0011 -1.0019 6.9999 -0.1197 -0.1806 -0.9747
2.0031 3.0002 -5.9994 0.3955 -0.0144 0.8321
-1.9944 6.9955 -0.9979 0.9742 -0.1956 0.1487
-4.0001 0.9966 7.0007 0.1668 -0.1251 -0.9644
3.0028 3.9994 -5.9988 0.5486 0.1733 0.8473
2.0023 5.9964 -1.9977 0.8613 0.3472 0.3166
1.0020 5.9956 0.0024 0.8694 0.3264 0.0410
0.0005 5.9940 4.0028 0.8955 0.4448 -0.5000
-2.0014 1.9957 7.0014 0.3298 0.2227 -0.9391
-3.0019 -1.0020 7.0001 -0.1099 -0.0205 -0.9646
-3.0028 -3.9994 5.9988 -0.5486 -0.1733 -0.8473
-1.0020 -5.9956 -0.0024 -0.8694 -0.3264 -0.0410
-0.0017 -5.9948 -2.0025 -0.8775 -0.3056 0.2345
-0.9977 -2.9957 -5.0020 -0.4846 -0.5913 0.6382
4.9993 3.9980 -2.9980 0.5953 0.7022 0.4692
3.9985 3.9968 0.0022 0.6124 0.7511 0.0609
-1.0027 0.9964 7.0012 0.1963 0.3550 -0.9342
5.9949 -0.0004 0.0011 0.0590 0.9602 0.0604
3.9949 -0.0016 3.0012 0.0663 0.8490 -0.3580
0.9957 -0.0026 6.0010 0.0638 0.5777 -0.7864
-1.0031 -0.0029 7.0008 0.0531 0.3273 -0.9393
-5.9983 -0.0021 5.9998 -0.0051 -0.5425 -0.8569
0.0040 0.0030 -7.0010 -0.0629 -0.4873 0.9292
-1.9939 2.0012 -6.0005 0.2129 -0.6823 0.7867
-5.9929 2.9987 -1.0001 0.3618 -0.9466 0.0878
-1.0036 -1.0022 7.0005 -0.0902 0.2995 -0.9445
1.9939 -2.0012 6.0005 -0.2129 0.6823 -0.7867
-2.9928 4.9983 -3.9993 0.6509 -0.6199 0.5266
-4.9929 5.9960 0.0013 0.8104 -0.6338 -0.0194
-1.0046 -3.0007 6.9997 -0.3767 0.2441 -0.9548
0.9944 -3.9993 4.9994 -0.5183 0.3972 -0.6743
-1.0037 -5.9969 2.9980 -0.8424 -0.1176 -0.4393
0.9959 -6.9950 -0.0024 -0.9930 -0.0341 -0.0261
-0.9998 -4.9951 -3.0025 -0.7531 -0.5075 0.3624
-3.0003 -5.9955 -0.0028 -0.8891 -0.6465 -0.0612
0.0052 4.9985 -4.9989 0.6714 -0.2094 0.6895
-3.9927 6.9957 -0.9983 0.9545 -0.5157 0.1286
-2.9990 3.9948 6.0018 0.5975 0.0485 -0.8061
-0.0020 2.9953 6.0020 0.4837 0.5009 -0.7810
4.0008 3.9985 -3.9984 0.5764 0.4726 0.5919
-1.0008 -5.9948 -2.0027 -0.8874 -0.4656 0.2245

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.111
_diffrn_reflns_theta_min         4.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -40.90  57.00 150.00  101
  2  ω    -73.00  35.00   1.00    1.00    --  -40.90  77.00-120.00  108
  3  ω    -69.00  32.00   1.00    1.00    --  -40.90  57.00  30.00  101
  4  ω     72.00 178.00   1.00    1.50    --  104.96  77.00  30.00  106
  5  ω     32.00 131.00   1.00    1.50    --  104.96 -45.00-150.00   99
  6  ω     32.00 131.00   1.00    1.50    --  104.96 -45.00 -30.00   99
  7  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00-180.00   87
  8  ω     33.00 134.00   1.00    1.50    --  104.96 -61.00  90.00  101
  9  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00-120.00   87
 10  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00  90.00   87
 11  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00   0.00   87
 12  ω     17.00 178.00   1.00    1.50    --  104.96   0.00-150.00  161
 13  ω      8.00 117.00   1.00    1.00    --   40.90  77.00-120.00  109
 14  ω     13.00 114.00   1.00    1.00    --   40.90  57.00   0.00  101
 15  ω      8.00 117.00   1.00    1.00    --   40.90  77.00 120.00  109
 16  ω     72.00 143.00   1.00    1.50    --  104.96  77.00-150.00   71
 17  ω     79.00 178.00   1.00    1.50    --  104.96  45.00   0.00   99
 18  ω     52.00 178.00   1.00    1.50    --  104.96  15.00 -30.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098516000
_diffrn_orient_matrix_UB_12      0.1433563000
_diffrn_orient_matrix_UB_13      0.0090516000
_diffrn_orient_matrix_UB_21      0.1601605000
_diffrn_orient_matrix_UB_22      0.0276474000
_diffrn_orient_matrix_UB_23      0.0697081000
_diffrn_orient_matrix_UB_31      0.0100987000
_diffrn_orient_matrix_UB_32      0.0052082000
_diffrn_orient_matrix_UB_33      -0.1327225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4075
_reflns_number_total             4275
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.045
_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)+(0.0620P)²+0.7600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.37539(6) 0.45124(5) 0.03797(6) 0.01579(15) Uani 1 1 d . . . . .
F11 F 0.40677(10) 0.26689(9) 0.02235(10) 0.0185(2) Uani 1 1 d . . . . .
F10 F 0.39452(11) 0.64101(9) 0.11245(10) 0.0197(2) Uani 1 1 d . . . . .
F5 F 0.33724(11) 0.20307(11) 0.22950(11) 0.0242(2) Uani 1 1 d . . . . .
F15 F 0.87313(11) 0.44894(10) 0.31318(11) 0.0232(2) Uani 1 1 d . . . . .
F6 F 0.12194(12) 0.42200(11) 0.32293(11) 0.0247(2) Uani 1 1 d . . . . .
F20 F 0.81837(11) 0.68442(10) 0.14630(10) 0.0222(2) Uani 1 1 d . . . . .
F16 F 0.54196(11) 0.47944(10) 0.35501(10) 0.0233(2) Uani 1 1 d . . . . .
F12 F 0.44163(11) 0.03416(10) 0.07884(12) 0.0263(3) Uani 1 1 d . . . . .
F19 F 0.94014(12) 0.87959(11) 0.34440(11) 0.0300(3) Uani 1 1 d . . . . .
F14 F 0.90791(11) 0.21665(11) 0.36829(12) 0.0277(3) Uani 1 1 d . . . . .
F13 F 0.69586(13) 0.00691(11) 0.25294(13) 0.0317(3) Uani 1 1 d . . . . .
F9 F 0.44259(13) 0.85802(11) 0.26180(12) 0.0308(3) Uani 1 1 d . . . . .
F2 F -0.21943(12) 0.16617(12) 0.00663(12) 0.0306(3) Uani 1 1 d . . . . .
F17 F 0.64831(12) 0.67844(12) 0.54140(11) 0.0293(3) Uani 1 1 d . . . . .
F1 F -0.04040(12) 0.38750(11) 0.02872(12) 0.0304(3) Uani 1 1 d . . . . .
F18 F 0.84774(13) 0.87985(11) 0.53731(11) 0.0320(3) Uani 1 1 d . . . . .
F4 F 0.15643(14) -0.01821(11) 0.21091(12) 0.0322(3) Uani 1 1 d . . . . .
F3 F -0.12462(13) -0.03955(11) 0.09890(12) 0.0319(3) Uani 1 1 d . . . . .
F7 F 0.15871(14) 0.63684(12) 0.45812(12) 0.0361(3) Uani 1 1 d . . . . .
F8 F 0.32191(16) 0.85865(12) 0.43749(13) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.25023(15) 0.41926(14) 0.13429(14) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.60565(15) 0.48332(14) 0.13428(14) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.63708(18) 0.36486(17) 0.16836(16) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.53448(18) 0.25423(17) 0.11058(17) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.67346(18) 0.58069(16) 0.24327(17) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.33449(18) 0.64047(17) 0.20115(17) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.25556(18) 0.52265(17) 0.20914(17) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.15553(19) 0.30358(17) 0.12770(17) 0.0179(4) Uani 1 1 d . . . . .
C24 C 0.77654(19) 0.68419(17) 0.24577(17) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.19995(19) 0.19640(18) 0.17370(17) 0.0195(4) Uani 1 1 d . . . . .
C20 C 0.63657(18) 0.57984(17) 0.34857(18) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.19752(19) 0.52806(18) 0.30025(18) 0.0205(4) Uani 1 1 d . . . . .
C16 C 0.6760(2) 0.12161(18) 0.22580(19) 0.0224(4) Uani 1 1 d . . . . .
C21 C 0.6932(2) 0.68022(19) 0.44608(18) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.78339(19) 0.22863(19) 0.28432(18) 0.0214(4) Uani 1 1 d . . . . .
C11 C 0.3603(2) 0.75239(18) 0.27470(19) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.1083(2) 0.08195(18) 0.16604(18) 0.0233(4) Uani 1 1 d . . . . .
C3 C -0.0818(2) 0.17486(19) 0.06272(18) 0.0233(4) Uani 1 1 d . . . . .
C15 C 0.54866(19) 0.13439(17) 0.13666(19) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.76502(19) 0.34781(17) 0.25549(17) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.0115(2) 0.28799(18) 0.07229(18) 0.0219(4) Uani 1 1 d . . . . .
C4 C -0.0338(2) 0.07112(18) 0.11024(19) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.8387(2) 0.78454(17) 0.34404(19) 0.0225(4) Uani 1 1 d . . . . .
C22 C 0.7936(2) 0.78274(18) 0.44348(18) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.2180(2) 0.6398(2) 0.37289(19) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.2995(2) 0.75260(19) 0.3624(2) 0.0280(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mg1 Mg1 3.1059(11) 2_665 ?
Mg1 F11 2.1264(12) . ?
Mg1 F10 2.1544(12) . ?
Mg1 F20 2.4364(12) 2_665 ?
Mg1 N1 2.0193(16) . ?
Mg1 N2 2.2195(16) . ?
Mg1 N2 2.1432(16) 2_665 ?
F11 C14 1.380(2) . ?
F10 C12 1.388(2) . ?
F5 C6 1.343(2) . ?
F15 C18 1.340(2) . ?
F6 C8 1.347(2) . ?
F20 Mg1 2.4364(12) 2_665 ?
F20 C24 1.362(2) . ?
F16 C20 1.342(2) . ?
F12 C15 1.329(2) . ?
F19 C23 1.326(2) . ?
F14 C17 1.337(2) . ?
F13 C16 1.334(2) . ?
F9 C11 1.335(2) . ?
F2 C3 1.342(2) . ?
F17 C21 1.339(2) . ?
F1 C2 1.341(2) . ?
F18 C22 1.333(2) . ?
F4 C5 1.333(2) . ?
F3 C4 1.340(2) . ?
F7 C9 1.345(2) . ?
F8 C10 1.339(2) . ?
N1 C7 1.374(2) . ?
N1 C1 1.413(2) . ?
N2 Mg1 2.1433(16) 2_665 ?
N2 C13 1.427(2) . ?
N2 C19 1.438(2) . ?
C13 C14 1.381(2) . ?
C13 C18 1.395(3) . ?
C14 C15 1.371(3) . ?
C19 C24 1.385(3) . ?
C19 C20 1.391(3) . ?
C12 C7 1.398(3) . ?
C12 C11 1.373(3) . ?
C7 C8 1.404(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.393(3) . ?
C24 C23 1.384(3) . ?
C6 C5 1.384(3) . ?
C20 C21 1.381(3) . ?
C8 C9 1.381(3) . ?
C16 C17 1.379(3) . ?
C16 C15 1.381(3) . ?
C21 C22 1.380(3) . ?
C17 C18 1.381(3) . ?
C11 C10 1.384(3) . ?
C5 C4 1.382(3) . ?
C3 C2 1.377(3) . ?
C3 C4 1.376(3) . ?
C23 C22 1.384(3) . ?
C9 C10 1.377(3) . ?

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
F11 Mg1 Mg1 87.07(4) . 2_665 ?
F11 Mg1 F10 162.25(5) . . ?
F11 Mg1 F20 68.90(4) . 2_665 ?
F11 Mg1 N2 76.51(5) . . ?
F11 Mg1 N2 99.64(5) . 2_665 ?
F10 Mg1 Mg1 90.63(4) . 2_665 ?
F10 Mg1 F20 128.15(5) . 2_665 ?
F10 Mg1 N2 89.72(5) . . ?
F20 Mg1 Mg1 109.35(4) 2_665 2_665 ?
N1 Mg1 Mg1 163.86(6) . 2_665 ?
N1 Mg1 F11 99.92(6) . . ?
N1 Mg1 F10 78.27(5) . . ?
N1 Mg1 F20 86.77(5) . 2_665 ?
N1 Mg1 N2 123.69(6) . . ?
N1 Mg1 N2 144.85(6) . 2_665 ?
N2 Mg1 Mg1 45.60(4) 2_665 2_665 ?
N2 Mg1 Mg1 43.63(4) . 2_665 ?
N2 Mg1 F10 91.20(5) 2_665 . ?
N2 Mg1 F20 137.53(5) . 2_665 ?
N2 Mg1 F20 73.52(5) 2_665 2_665 ?
N2 Mg1 N2 89.23(6) 2_665 . ?
C14 F11 Mg1 113.94(9) . . ?
C12 F10 Mg1 111.50(10) . . ?
C24 F20 Mg1 106.54(9) . 2_665 ?
C7 N1 Mg1 115.67(12) . . ?
C7 N1 C1 117.87(15) . . ?
C1 N1 Mg1 126.41(12) . . ?
Mg1 N2 Mg1 90.77(6) 2_665 . ?
C13 N2 Mg1 117.22(11) . 2_665 ?
C13 N2 Mg1 108.29(10) . . ?
C13 N2 C19 112.34(14) . . ?
C19 N2 Mg1 112.05(11) . 2_665 ?
C19 N2 Mg1 114.46(11) . . ?
C14 C13 N2 118.92(15) . . ?
C14 C13 C18 114.90(16) . . ?
C18 C13 N2 126.17(16) . . ?
F11 C14 C13 116.73(15) . . ?
C15 C14 F11 118.02(16) . . ?
C15 C14 C13 125.23(17) . . ?
C24 C19 N2 120.96(16) . . ?
C24 C19 C20 116.28(16) . . ?
C20 C19 N2 122.71(16) . . ?
F10 C12 C7 115.62(15) . . ?
C11 C12 F10 118.25(16) . . ?
C11 C12 C7 126.11(17) . . ?
N1 C7 C12 117.65(16) . . ?
N1 C7 C8 129.25(17) . . ?
C12 C7 C8 113.02(16) . . ?
C6 C1 N1 122.10(16) . . ?
C6 C1 C2 115.35(16) . . ?
C2 C1 N1 122.53(17) . . ?
F20 C24 C19 117.25(15) . . ?
F20 C24 C23 119.44(16) . . ?
C23 C24 C19 123.30(17) . . ?
F5 C6 C1 119.39(16) . . ?
F5 C6 C5 117.87(17) . . ?
C5 C6 C1 122.73(17) . . ?
F16 C20 C19 119.21(16) . . ?
F16 C20 C21 118.94(17) . . ?
C21 C20 C19 121.85(17) . . ?
F6 C8 C7 120.63(17) . . ?
F6 C8 C9 117.10(17) . . ?
C9 C8 C7 122.24(18) . . ?
F13 C16 C17 120.31(17) . . ?
F13 C16 C15 120.44(17) . . ?
C17 C16 C15 119.23(17) . . ?
F17 C21 C20 119.68(18) . . ?
F17 C21 C22 120.38(17) . . ?
C22 C21 C20 119.93(18) . . ?
F14 C17 C16 119.51(17) . . ?
F14 C17 C18 119.54(17) . . ?
C16 C17 C18 120.95(17) . . ?
F9 C11 C12 120.43(18) . . ?
F9 C11 C10 121.11(17) . . ?
C12 C11 C10 118.46(18) . . ?
F4 C5 C6 120.31(18) . . ?
F4 C5 C4 119.88(17) . . ?
C4 C5 C6 119.80(18) . . ?
F2 C3 C2 119.82(18) . . ?
F2 C3 C4 120.25(17) . . ?
C4 C3 C2 119.93(18) . . ?
F12 C15 C14 120.48(17) . . ?
F12 C15 C16 121.41(17) . . ?
C14 C15 C16 118.11(17) . . ?
F15 C18 C13 119.65(16) . . ?
F15 C18 C17 118.82(16) . . ?
C17 C18 C13 121.53(17) . . ?
F1 C2 C1 119.34(16) . . ?
F1 C2 C3 117.64(17) . . ?
C3 C2 C1 123.00(18) . . ?
F3 C4 C5 120.87(18) . . ?
F3 C4 C3 119.92(18) . . ?
C3 C4 C5 119.18(17) . . ?
F19 C23 C24 121.10(18) . . ?
F19 C23 C22 120.50(17) . . ?
C24 C23 C22 118.40(18) . . ?
F18 C22 C21 119.88(18) . . ?
F18 C22 C23 120.01(18) . . ?
C21 C22 C23 120.11(17) . . ?
F7 C9 C8 118.53(18) . . ?
F7 C9 C10 119.51(18) . . ?
C10 C9 C8 121.95(18) . . ?
F8 C10 C11 121.08(19) . . ?
F8 C10 C9 120.73(19) . . ?
C9 C10 C11 118.17(18) . . ?

_olex2_date_sample_data_collection 2018-03-09
_olex2_submission_original_sample_id hasj180309a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj181130a
_database_code_depnum_ccdc_archive 'CCDC 1905403'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 F20 N2 O2 Sr'
_chemical_formula_sum            'C32 H16 F20 N2 O2 Sr'
_chemical_formula_weight         928.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Sr O F'
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8863(2)
_cell_length_b                   12.46800(10)
_cell_length_c                   17.3641(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.9700(10)
_cell_angle_gamma                90
_cell_volume                     3271.54(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4330
_cell_measurement_theta_min      4.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -6 4 0.0593
4 -7 2 0.0681
10 -2 -2 0.0565
6 6 -4 0.0329
-6 6 -1 0.0756
3 1 -11 0.0554
-1 0 11 0.0378
-10 -2 4 0.0466
-4 2 11 0.0446
0 3 10 0.0426
7 4 4 0.0444
-6 -4 -5 0.0509
3 -2 -11 0.0603
10 2 -5 0.0426
4 -7 -4 0.0728
7 2 6 0.0475
-4 -1 -9 0.0501
5 5 6 0.0441
-2 4 10 0.0472
0 8 2 0.0640
-7 6 4 0.0636

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0004 -6.0022 3.9915 0.1325 -0.4998 0.8754
3.9963 -7.0019 1.9998 0.2973 -0.9470 -0.1004
9.9968 -1.9999 -1.9931 0.1301 -0.5346 -0.8460
6.0008 6.0022 -3.9923 -0.1647 0.5300 -0.7834
-5.9962 6.0014 -1.0019 -0.2710 0.8884 0.3233
3.0044 1.0028 -10.9989 -0.9268 0.0441 -0.3265
-1.0050 -0.0026 11.0012 0.9936 0.0129 0.1048
-9.9985 -2.0014 3.9912 0.0462 0.0612 0.9998
-4.0035 1.9978 10.9998 0.9022 0.3388 0.3049
-0.0044 2.9983 10.0035 0.9402 0.3369 -0.1019
6.9961 4.0000 4.0089 0.6084 0.2521 -0.7903
-5.9960 -3.9997 -5.0082 -0.6695 -0.2807 0.6972
3.0039 -1.9978 -11.0006 -0.9344 -0.3085 -0.2129
9.9990 2.0017 -4.9914 -0.1395 -0.0596 -1.0009
3.9992 -7.0005 -4.0013 -0.2622 -0.9376 -0.1074
6.9948 1.9991 6.0081 0.7898 0.0138 -0.7123
-3.9943 -0.9982 -9.0056 -0.9705 0.0177 0.3951
4.9961 4.9997 6.0081 0.7332 0.4270 -0.6420
-2.0034 3.9985 10.0024 0.8784 0.5150 0.0441
0.0005 8.0012 2.0049 0.2069 0.9372 -0.3005
-6.9982 6.0002 3.9982 0.1632 0.9108 0.4211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.109
_diffrn_reflns_theta_min         4.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  39.00   1.00    3.00    --  -40.09  77.00-150.00  113
  2  ω   -116.00 -14.00   1.00    3.00    --  -40.09 -38.00 -60.00  102
  3  ω     23.00  97.00   1.00    3.00    --   40.09-125.00 -30.00   74
  4  ω     30.00 118.00   1.00   12.00    --  105.39-125.00 -60.00   88
  5  ω     75.00 178.00   1.00   12.00    --  105.39  61.00 150.00  103
  6  ω     27.00 139.00   1.00   12.00    --  105.39 -77.00  30.00  112
  7  ω     22.00 167.00   1.00   12.00    --  105.39 -15.00 -30.00  145
  8  ω   -114.00 -11.00   1.00    3.00    --  -40.09 -57.00-150.00  103
  9  ω     11.00 114.00   1.00    3.00    --   40.09  57.00 120.00  103
 10  ω     44.00 145.00   1.00   12.00    --  105.39  15.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321029000
_diffrn_orient_matrix_UB_12      0.0024947000
_diffrn_orient_matrix_UB_13      0.0932554000
_diffrn_orient_matrix_UB_21      -0.0302724000
_diffrn_orient_matrix_UB_22      0.1175292000
_diffrn_orient_matrix_UB_23      -0.0015628000
_diffrn_orient_matrix_UB_31      -0.0919734000
_diffrn_orient_matrix_UB_32      -0.0378335000
_diffrn_orient_matrix_UB_33      0.0011113000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2909
_reflns_number_total             2992
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+4.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C13A, C14A, C15, C16, O00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C15, C16, O00C, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H15C)=Sof(H15D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C15(H15C,H15D), C13(H13A,H13B), C14(H14A,
 H14B), C14A(H14C,H14D), C13A(H13C,H13D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.32160(2) 0.2500 0.01730(7) Uani 1 2 d S T P . .
F6 F 0.61175(7) 0.56487(8) 0.51758(6) 0.0285(2) Uani 1 1 d . . . . .
F1 F 0.38149(6) 0.45653(7) 0.30140(6) 0.0233(2) Uani 1 1 d . . . . .
F5 F 0.63909(7) 0.67175(7) 0.38873(6) 0.0252(2) Uani 1 1 d . . . . .
F2 F 0.28157(7) 0.63592(8) 0.26668(7) 0.0303(2) Uani 1 1 d . . . . .
F10 F 0.67521(6) 0.31507(7) 0.33771(6) 0.0220(2) Uani 1 1 d . . . . .
F9 F 0.83546(6) 0.27823(8) 0.44755(6) 0.0274(2) Uani 1 1 d . . . . .
F3 F 0.35885(7) 0.83331(8) 0.29060(7) 0.0309(2) Uani 1 1 d . . . . .
F4 F 0.53886(7) 0.84780(8) 0.35369(6) 0.0296(2) Uani 1 1 d . . . . .
F8 F 0.88427(7) 0.38256(10) 0.59250(6) 0.0347(3) Uani 1 1 d . . . . .
F7 F 0.77128(7) 0.52883(9) 0.62458(6) 0.0338(3) Uani 1 1 d . . . . .
O00C O 0.43226(9) 0.19301(9) 0.32274(7) 0.0253(3) Uani 1 1 d . U . . .
N1 N 0.55907(9) 0.45933(11) 0.36109(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.36970(11) 0.64431(14) 0.29857(10) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.40853(12) 0.74461(13) 0.31122(10) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.66712(12) 0.49687(13) 0.49667(10) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.42166(11) 0.55382(13) 0.31821(9) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.41734(12) 0.07829(13) 0.31629(10) 0.0221(3) Uani 1 1 d . U . . .
H16A H 0.4717 0.0406 0.3193 0.027 Uiso 1 1 calc R . . . .
H16B H 0.3730 0.0604 0.2654 0.027 Uiso 1 1 calc R . . . .
C7 C 0.63914(11) 0.44739(12) 0.42042(9) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.51399(11) 0.55570(13) 0.35183(9) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.74835(12) 0.47729(14) 0.55298(10) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.55015(11) 0.65934(13) 0.36280(10) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.69927(11) 0.37153(13) 0.40851(9) 0.0193(3) Uani 1 1 d . . . . .
C10 C 0.80537(11) 0.40366(15) 0.53707(10) 0.0253(4) Uani 1 1 d . . . . .
C11 C 0.78020(11) 0.35034(14) 0.46404(10) 0.0220(3) Uani 1 1 d . . . . .
C5 C 0.49928(12) 0.75105(13) 0.34378(10) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.38546(19) 0.04853(17) 0.38715(14) 0.0474(6) Uani 1 1 d . U . . .
H15A H 0.3217 0.0398 0.3699 0.057 Uiso 0.638(13) 1 calc R . . A 1
H15B H 0.4128 -0.0176 0.4122 0.057 Uiso 0.638(13) 1 calc R . . A 1
H15C H 0.3331 0.0037 0.3692 0.057 Uiso 0.362(13) 1 calc R . . A 2
H15D H 0.4311 0.0095 0.4276 0.057 Uiso 0.362(13) 1 calc R . . A 2
C13 C 0.4005(4) 0.2336(2) 0.3864(3) 0.0316(11) Uani 0.808(15) 1 d . U . A 1
H13A H 0.3386 0.2536 0.3656 0.038 Uiso 0.808(15) 1 calc R . . A 1
H13B H 0.4346 0.2956 0.4123 0.038 Uiso 0.808(15) 1 calc R . . A 1
C14 C 0.4133(4) 0.1413(3) 0.4447(2) 0.0288(12) Uani 0.638(13) 1 d . U . A 1
H14A H 0.4746 0.1347 0.4781 0.035 Uiso 0.638(13) 1 calc R . . A 1
H14B H 0.3759 0.1481 0.4793 0.035 Uiso 0.638(13) 1 calc R . . A 1
C14A C 0.3646(9) 0.1510(7) 0.4217(6) 0.048(2) Uani 0.362(13) 1 d . U . A 2
H14C H 0.3665 0.1425 0.4777 0.058 Uiso 0.362(13) 1 calc R . . A 2
H14D H 0.3072 0.1788 0.3905 0.058 Uiso 0.362(13) 1 calc R . . A 2
C13A C 0.4426(14) 0.2249(10) 0.4136(9) 0.025(3) Uani 0.192(15) 1 d . U . A 2
H13C H 0.4997 0.2044 0.4508 0.030 Uiso 0.192(15) 1 calc R . . A 2
H13D H 0.4318 0.3005 0.4197 0.030 Uiso 0.192(15) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O00C 2.4826(12) . ?
Sr1 O00C 2.4826(12) 2_655 ?
Sr1 N1 2.5364(13) 2_655 ?
Sr1 N1 2.5364(13) . ?
F6 C8 1.350(2) . ?
F1 C2 1.3598(19) . ?
F5 C6 1.353(2) . ?
F2 C3 1.341(2) . ?
F10 C12 1.3649(18) . ?
F9 C11 1.348(2) . ?
F3 C4 1.3416(19) . ?
F4 C5 1.3465(19) . ?
F8 C10 1.350(2) . ?
F7 C9 1.346(2) . ?
O00C C16 1.4484(19) . ?
O00C C13 1.441(3) . ?
O00C C13A 1.586(12) . ?
N1 C7 1.376(2) . ?
N1 C1 1.382(2) . ?
C3 C4 1.382(2) . ?
C3 C2 1.377(2) . ?
C4 C5 1.379(3) . ?
C8 C7 1.403(2) . ?
C8 C9 1.379(2) . ?
C2 C1 1.402(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.514(2) . ?
C7 C12 1.404(2) . ?
C1 C6 1.403(2) . ?
C9 C10 1.376(3) . ?
C6 C5 1.380(2) . ?
C12 C11 1.374(2) . ?
C10 C11 1.377(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C14 1.503(4) . ?
C15 C14A 1.491(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.505(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C13A 1.585(19) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?

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
O00C Sr1 O00C 99.54(5) . 2_655 ?
O00C Sr1 N1 135.03(4) 2_655 . ?
O00C Sr1 N1 135.03(4) . 2_655 ?
O00C Sr1 N1 99.62(4) . . ?
O00C Sr1 N1 99.62(4) 2_655 2_655 ?
N1 Sr1 N1 94.78(6) 2_655 . ?
C16 O00C Sr1 133.20(10) . . ?
C16 O00C C13A 106.8(5) . . ?
C13 O00C Sr1 118.20(12) . . ?
C13 O00C C16 108.59(15) . . ?
C13A O00C Sr1 114.6(5) . . ?
C7 N1 Sr1 122.40(10) . . ?
C7 N1 C1 120.48(13) . . ?
C1 N1 Sr1 116.30(10) . . ?
F2 C3 C4 119.62(15) . . ?
F2 C3 C2 120.52(15) . . ?
C2 C3 C4 119.86(16) . . ?
F3 C4 C3 120.43(16) . . ?
F3 C4 C5 121.06(15) . . ?
C5 C4 C3 118.49(15) . . ?
F6 C8 C7 119.16(15) . . ?
F6 C8 C9 117.73(15) . . ?
C9 C8 C7 123.09(16) . . ?
F1 C2 C3 118.15(15) . . ?
F1 C2 C1 117.77(14) . . ?
C3 C2 C1 124.04(15) . . ?
O00C C16 H16A 110.6 . . ?
O00C C16 H16B 110.6 . . ?
O00C C16 C15 105.47(14) . . ?
H16A C16 H16B 108.8 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
N1 C7 C8 127.56(15) . . ?
N1 C7 C12 118.45(14) . . ?
C8 C7 C12 113.79(15) . . ?
N1 C1 C2 118.16(14) . . ?
N1 C1 C6 127.51(15) . . ?
C2 C1 C6 113.82(14) . . ?
F7 C9 C8 119.85(16) . . ?
F7 C9 C10 119.77(16) . . ?
C10 C9 C8 120.36(16) . . ?
F5 C6 C1 119.49(14) . . ?
F5 C6 C5 117.33(15) . . ?
C5 C6 C1 123.06(16) . . ?
F10 C12 C7 117.77(14) . . ?
F10 C12 C11 118.31(14) . . ?
C11 C12 C7 123.91(15) . . ?
F8 C10 C9 120.71(16) . . ?
F8 C10 C11 120.30(16) . . ?
C9 C10 C11 118.99(16) . . ?
F9 C11 C12 120.60(15) . . ?
F9 C11 C10 119.64(15) . . ?
C12 C11 C10 119.76(16) . . ?
F4 C5 C4 119.50(15) . . ?
F4 C5 C6 119.72(16) . . ?
C4 C5 C6 120.71(15) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C16 C15 H15C 110.4 . . ?
C16 C15 H15D 110.4 . . ?
H15A C15 H15B 108.9 . . ?
H15C C15 H15D 108.6 . . ?
C14 C15 C16 104.38(19) . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C14A C15 C16 106.8(3) . . ?
C14A C15 H15C 110.4 . . ?
C14A C15 H15D 110.4 . . ?
O00C C13 H13A 111.0 . . ?
O00C C13 H13B 111.0 . . ?
O00C C13 C14 103.9(3) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C15 C14 C13 101.0(3) . . ?
C15 C14 H14A 111.6 . . ?
C15 C14 H14B 111.6 . . ?
C13 C14 H14A 111.6 . . ?
C13 C14 H14B 111.6 . . ?
H14A C14 H14B 109.4 . . ?
C15 C14A H14C 111.6 . . ?
C15 C14A H14D 111.6 . . ?
C15 C14A C13A 100.7(8) . . ?
H14C C14A H14D 109.4 . . ?
C13A C14A H14C 111.6 . . ?
C13A C14A H14D 111.6 . . ?
O00C C13A H13C 112.6 . . ?
O00C C13A H13D 112.6 . . ?
C14A C13A O00C 95.6(9) . . ?
C14A C13A H13C 112.6 . . ?
C14A C13A H13D 112.6 . . ?
H13C C13A H13D 110.1 . . ?

_olex2_date_sample_data_collection 2018-11-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj170517a
_database_code_depnum_ccdc_archive 'CCDC 1905399'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 F20 Mg N2 O2'
_chemical_formula_sum            'C32 H16 F20 Mg N2 O2'
_chemical_formula_weight         864.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg Si O F'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.2647(4)
_cell_length_b                   20.2362(8)
_cell_length_c                   17.7948(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.799(5)
_cell_angle_gamma                90
_cell_volume                     3277.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.4790
_cell_measurement_theta_min      5.0260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 10 -1 0.1840
0 13 3 0.1773
-6 3 5 0.2190
-5 -6 3 0.2167
-3 -11 0 0.2290
2 -12 -4 0.2105
-5 5 -1 0.1864
-4 5 -6 0.1771
0 2 -11 0.1858
4 -2 -9 0.2082
5 -5 1 0.2081
1 -3 11 0.2024
0 -2 11 0.1858
-2 0 11 0.1864
-6 0 0 0.1952
-5 -3 -4 0.1996
5 -4 -6 0.2052
6 -3 -3 0.2009
3 5 8 0.1923
1 7 9 0.1730
-2 7 10 0.1749
-4 -8 6 0.2241
-2 -12 3 0.2026
1 -13 1 0.2080
4 -9 -3 0.2057
5 -6 -4 0.1942
6 -3 -5 0.2028
4 8 -5 0.2036
2 12 -4 0.1797
0 13 -2 0.1675
-3 12 1 0.1771
-5 -4 6 0.2325
0 -10 7 0.2124
-1 -9 9 0.2045
-3 -6 9 0.2151
-4 9 0 0.1819
-4 10 -2 0.1699
-2 10 -6 0.1676
0 10 -8 0.1730
4 5 -9 0.2059
-4 -2 10 0.2121
-2 -4 11 0.1955
0 -6 10 0.1999
3 -8 6 0.2293
5 -2 -7 0.2067
3 2 9 0.1966
1 3 10 0.1819
-1 4 11 0.1729
-5 1 -3 0.1883
-4 0 -6 0.1953
0 -3 -11 0.2124
-5 -5 1 0.2108
-4 -9 -1 0.2302
0 -12 -5 0.2404
2 -11 -6 0.2183
2 11 3 0.1886
2 13 0 0.1780
1 -13 -2 0.2066
-2 -13 0 0.2199
-1 12 -3 0.1663
1 12 -5 0.1730
2 10 -6 0.1868
1 5 -11 0.1908
-1 7 -10 0.1822

_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.372
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0068 9.9903 -1.0224 -0.2072 -0.9107 -0.3872
0.0081 12.9996 2.9832 -0.2507 -0.9292 0.3505
-5.9992 3.0120 5.0112 0.0194 0.0754 1.0515
-5.0043 -5.9874 3.0193 0.1125 0.6752 0.6648
-3.0072 -10.9925 0.0212 0.2180 0.9335 0.1973
1.9930 -12.0030 -3.9898 0.1882 0.7624 -0.6425
-4.9995 4.9929 -0.9867 0.4559 -0.1506 0.8156
-4.0007 4.9782 -5.9837 0.8069 -0.2249 0.5584
-0.0023 1.9660 -10.9881 0.9352 -0.2124 -0.2016
3.9977 -2.0248 -9.0003 0.4685 -0.0846 -0.8274
4.9995 -4.9929 0.9867 -0.4559 0.1506 -0.8156
1.0021 -2.9651 10.9857 -1.0094 0.2413 0.0341
0.0023 -1.9660 10.9881 -0.9352 0.2124 0.2016
-1.9974 0.0324 10.9929 -0.7869 0.1545 0.5368
-6.0024 -0.0007 0.0205 0.4432 0.2638 0.8746
-5.0048 -3.0103 -3.9749 0.7082 0.4142 0.5742
4.9979 -4.0144 -6.0055 0.1391 0.0354 -0.9499
5.9998 -3.0061 -3.0137 -0.1893 -0.0633 -1.0069
3.0064 5.0205 7.9746 -0.8997 -0.4478 -0.1498
1.0070 7.0218 8.9782 -0.8362 -0.4996 0.2076
-1.9939 7.0244 9.9872 -0.6996 -0.3617 0.6672
-4.0041 -7.9769 6.0141 -0.2169 0.7952 0.5423
-2.0065 -11.9828 3.0150 -0.1111 0.9806 0.0966
0.9936 -12.9876 1.0083 -0.1631 0.9095 -0.4071
3.9957 -9.0020 -3.0009 -0.0435 0.4619 -0.8463
4.9974 -6.0070 -4.0060 -0.0314 0.1932 -0.9489
5.9992 -3.0120 -5.0112 -0.0194 -0.0754 -1.0515
4.0044 7.9799 -5.0153 0.1320 -0.7891 -0.5200
2.0061 11.9798 -4.0138 0.1960 -0.9867 -0.1189
0.0065 12.9848 -2.0105 0.1742 -0.9595 0.2390
-2.9943 11.9940 0.9970 0.1405 -0.7366 0.7214
-5.0023 -3.9799 6.0135 -0.1417 0.5477 0.7753
-0.0033 -9.9721 7.0011 -0.5980 0.7712 -0.0621
-1.0026 -8.9670 9.0010 -0.6937 0.7544 0.1501
-3.0017 -5.9694 9.0049 -0.5450 0.6237 0.5071
-3.9966 8.9931 0.0047 0.2984 -0.4801 0.7794
-3.9967 9.9865 -1.9938 0.4686 -0.5650 0.7566
-1.9971 9.9748 -5.9956 0.6608 -0.6772 0.3759
0.0030 9.9691 -7.9999 0.6830 -0.7772 0.0398
4.0015 4.9702 -9.0073 0.4708 -0.5947 -0.6746
-3.9996 -1.9694 10.0030 -0.5548 0.3822 0.7624
-1.9996 -3.9648 10.9969 -0.7882 0.4461 0.4495
-0.0002 -5.9661 9.9934 -0.8516 0.4978 0.0921
2.9986 -7.9761 5.9902 -0.7340 0.4875 -0.4780
4.9987 -2.0187 -7.0062 0.2248 -0.1164 -0.9285
3.0051 2.0256 8.9764 -0.9856 -0.2231 -0.1930
1.0051 3.0276 9.9809 -0.9225 -0.2020 0.1427
-0.9948 4.0296 10.9855 -0.8594 -0.1809 0.4783
-5.0023 0.9898 -2.9801 0.6245 0.1288 0.6837
-4.0034 -0.0182 -5.9788 0.8052 0.1395 0.4493
-0.0050 -3.0305 -10.9831 0.9336 0.1520 -0.3107
-5.0044 -4.9940 1.0208 0.2827 0.5903 0.6420
-4.0068 -8.9970 -0.9761 0.3775 0.8257 0.3644
-0.0081 -12.0062 -4.9817 0.4209 0.8442 -0.3733
1.9929 -11.0097 -5.9883 0.3585 0.6774 -0.6653
2.0078 11.0013 2.9784 -0.3990 -0.8714 0.0154
2.0079 12.9909 -0.0198 -0.1435 -1.0353 -0.0079
0.9926 -12.9965 -1.9879 0.0918 0.8913 -0.4740
-2.0079 -12.9909 0.0198 0.1435 1.0353 0.0079
-0.9947 11.9824 -3.0048 0.3327 -0.8487 0.3407
1.0054 11.9767 -5.0091 0.3549 -0.9488 0.0046
2.0044 9.9753 -6.0092 0.3653 -0.8530 -0.2071
0.9998 4.9639 -10.9945 0.8623 -0.4750 -0.2819
-0.9996 6.9652 -9.9909 0.9258 -0.5267 0.0755

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5622
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.096
_diffrn_reflns_theta_min         4.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.15  38.00 -90.00   99
  2  ω     27.00  73.00   1.00    1.00    --   41.15 -99.00-150.00   46
  3  ω     46.00  97.00   1.00    1.00    --  106.54 -77.00-120.00   51
  4  ω     23.00  90.00   1.00    1.00    --   41.15-125.00  30.00   67
  5  ω     30.00 132.00   1.00    1.00    --  106.54 -77.00  30.00  102
  6  ω    102.00 173.00   1.00    1.00    --  106.54  45.00-150.00   71
  7  ω     76.00 160.00   1.00    1.00    --  106.54  77.00 -90.00   84
  8  ω     78.00 163.00   1.00    1.00    --  106.54  77.00 150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741269000
_diffrn_orient_matrix_UB_12      0.0002814000
_diffrn_orient_matrix_UB_13      -0.0850477000
_diffrn_orient_matrix_UB_21      -0.0439143000
_diffrn_orient_matrix_UB_22      -0.0728993000
_diffrn_orient_matrix_UB_23      0.0062939000
_diffrn_orient_matrix_UB_31      -0.1456301000
_diffrn_orient_matrix_UB_32      0.0219364000
_diffrn_orient_matrix_UB_33      0.0223055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2792
_reflns_number_total             2982
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.046
_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)+(0.0590P)²+5.3710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C13(H13A,H13B), C15(H15A,H15B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.48458(4) 0.7500 0.0171(2) Uani 1 2 d S T P . .
F6 F 0.26613(12) 0.28398(6) 0.67039(7) 0.0242(3) Uani 1 1 d . . . . .
F1 F 0.24610(12) 0.50828(6) 0.72591(6) 0.0222(3) Uani 1 1 d . . . . .
F5 F 0.23019(13) 0.34516(6) 0.53430(6) 0.0268(3) Uani 1 1 d . . . . .
F10 F 0.67946(12) 0.41722(6) 0.65774(7) 0.0260(3) Uani 1 1 d . . . . .
F2 F -0.03562(13) 0.54088(6) 0.66742(7) 0.0280(3) Uani 1 1 d . . . . .
F3 F -0.18686(12) 0.47453(7) 0.54318(7) 0.0292(3) Uani 1 1 d . . . . .
F7 F 0.42617(14) 0.17598(6) 0.65894(8) 0.0327(3) Uani 1 1 d . . . . .
F4 F -0.04861(13) 0.37582(7) 0.48048(7) 0.0323(3) Uani 1 1 d . . . . .
F9 F 0.84088(13) 0.30774(7) 0.64870(8) 0.0343(3) Uani 1 1 d . . . . .
F8 F 0.71631(14) 0.18551(6) 0.64961(8) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.48542(14) 0.55603(7) 0.83080(7) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.39279(17) 0.41402(8) 0.67144(9) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.1700(2) 0.47312(10) 0.66596(11) 0.0189(4) Uani 1 1 d . . . . .
C7 C 0.4647(2) 0.35547(10) 0.66055(10) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.2476(2) 0.42239(9) 0.63717(10) 0.0179(4) Uani 1 1 d . . . . .
C4 C -0.0476(2) 0.45765(10) 0.57396(11) 0.0223(4) Uani 1 1 d . . . . .
C6 C 0.1668(2) 0.39132(10) 0.57240(11) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.0284(2) 0.49119(10) 0.63650(11) 0.0207(4) Uani 1 1 d . . . . .
C8 C 0.4063(2) 0.29182(10) 0.66120(11) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.6347(2) 0.24017(10) 0.65167(12) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.4880(2) 0.23543(10) 0.65565(12) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.6143(2) 0.35745(10) 0.65665(11) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.0227(2) 0.40773(10) 0.54232(11) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.6977(2) 0.30188(11) 0.65199(12) 0.0239(4) Uani 1 1 d . . . . .
C14 C 0.4404(2) 0.65559(11) 0.89187(12) 0.0279(5) Uani 1 1 d . . . . .
H14A H 0.3600 0.6780 0.9092 0.033 Uiso 1 1 calc R . . . .
H14B H 0.5083 0.6883 0.8790 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5719(3) 0.55450(13) 0.90768(13) 0.0436(7) Uani 1 1 d . . . . .
H16A H 0.6751 0.5612 0.9064 0.052 Uiso 1 1 calc R . . . .
H16B H 0.5610 0.5121 0.9315 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3851(3) 0.61172(13) 0.82551(16) 0.0475(7) Uani 1 1 d . . . . .
H13A H 0.2865 0.5966 0.8273 0.057 Uiso 1 1 calc R . . . .
H13B H 0.3828 0.6353 0.7779 0.057 Uiso 1 1 calc R . . . .
C15 C 0.5167(4) 0.60842(14) 0.95131(14) 0.0485(7) Uani 1 1 d . . . . .
H15A H 0.5973 0.6301 0.9849 0.058 Uiso 1 1 calc R . . . .
H15B H 0.4487 0.5913 0.9819 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mg1 F1 2.3599(11) . ?
Mg1 F1 2.3599(11) 2_656 ?
Mg1 O1 2.0613(15) 2_656 ?
Mg1 O1 2.0613(15) . ?
Mg1 N1 2.1118(17) . ?
Mg1 N1 2.1118(16) 2_656 ?
F6 C8 1.348(2) . ?
F1 C2 1.364(2) . ?
F5 C6 1.352(2) . ?
F10 C12 1.350(2) . ?
F2 C3 1.337(2) . ?
F3 C4 1.348(2) . ?
F7 C9 1.338(2) . ?
F4 C5 1.339(2) . ?
F9 C11 1.344(2) . ?
F8 C10 1.344(2) . ?
O1 C16 1.450(3) . ?
O1 C13 1.452(3) . ?
N1 C7 1.390(2) . ?
N1 C1 1.379(2) . ?
C2 C1 1.404(3) . ?
C2 C3 1.369(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.402(3) . ?
C1 C6 1.401(3) . ?
C4 C3 1.379(3) . ?
C4 C5 1.378(3) . ?
C6 C5 1.382(3) . ?
C8 C9 1.383(3) . ?
C10 C9 1.378(3) . ?
C10 C11 1.378(3) . ?
C12 C11 1.376(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.489(3) . ?
C14 C15 1.500(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.485(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
F1 Mg1 F1 156.55(7) 2_656 . ?
O1 Mg1 F1 85.65(5) . 2_656 ?
O1 Mg1 F1 77.92(5) . . ?
O1 Mg1 F1 85.65(5) 2_656 . ?
O1 Mg1 F1 77.93(5) 2_656 2_656 ?
O1 Mg1 O1 90.92(8) . 2_656 ?
O1 Mg1 N1 95.55(6) . 2_656 ?
O1 Mg1 N1 148.42(6) . . ?
O1 Mg1 N1 148.42(6) 2_656 2_656 ?
O1 Mg1 N1 95.55(6) 2_656 . ?
N1 Mg1 F1 71.82(5) . . ?
N1 Mg1 F1 125.93(5) 2_656 . ?
N1 Mg1 F1 71.82(5) 2_656 2_656 ?
N1 Mg1 F1 125.93(5) . 2_656 ?
N1 Mg1 N1 94.91(9) . 2_656 ?
C2 F1 Mg1 112.79(10) . . ?
C16 O1 Mg1 123.10(12) . . ?
C16 O1 C13 108.14(16) . . ?
C13 O1 Mg1 128.59(13) . . ?
C7 N1 Mg1 119.36(12) . . ?
C1 N1 Mg1 120.56(12) . . ?
C1 N1 C7 119.73(16) . . ?
F1 C2 C1 116.24(16) . . ?
F1 C2 C3 118.56(17) . . ?
C3 C2 C1 125.13(18) . . ?
N1 C7 C8 126.01(17) . . ?
N1 C7 C12 119.11(17) . . ?
C8 C7 C12 114.50(17) . . ?
N1 C1 C2 116.88(17) . . ?
N1 C1 C6 129.48(18) . . ?
C6 C1 C2 113.39(17) . . ?
F3 C4 C3 120.55(18) . . ?
F3 C4 C5 120.63(18) . . ?
C5 C4 C3 118.80(18) . . ?
F5 C6 C1 120.48(17) . . ?
F5 C6 C5 116.80(17) . . ?
C5 C6 C1 122.66(18) . . ?
F2 C3 C2 120.71(18) . . ?
F2 C3 C4 120.24(17) . . ?
C2 C3 C4 119.04(18) . . ?
F6 C8 C7 119.50(17) . . ?
F6 C8 C9 117.64(17) . . ?
C9 C8 C7 122.81(18) . . ?
F8 C10 C9 120.62(19) . . ?
F8 C10 C11 120.40(19) . . ?
C11 C10 C9 118.95(18) . . ?
F7 C9 C8 119.62(18) . . ?
F7 C9 C10 119.95(18) . . ?
C10 C9 C8 120.30(19) . . ?
F10 C12 C7 117.95(17) . . ?
F10 C12 C11 118.58(17) . . ?
C11 C12 C7 123.48(19) . . ?
F4 C5 C4 119.43(18) . . ?
F4 C5 C6 119.63(19) . . ?
C4 C5 C6 120.92(18) . . ?
F9 C11 C10 120.02(18) . . ?
F9 C11 C12 120.05(19) . . ?
C12 C11 C10 119.92(18) . . ?
H14A C14 H14B 109.1 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C13 C14 C15 103.09(19) . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
O1 C16 H16A 110.3 . . ?
O1 C16 H16B 110.3 . . ?
O1 C16 C15 107.10(19) . . ?
H16A C16 H16B 108.6 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
O1 C13 C14 106.88(18) . . ?
O1 C13 H13A 110.3 . . ?
O1 C13 H13B 110.3 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C16 C15 C14 105.19(19) . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?

_olex2_date_sample_data_collection 2017-05-17
_olex2_submission_original_sample_id hasj170517a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj170427a
_database_code_depnum_ccdc_archive 'CCDC 1905401'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 Ca F20 N2 O2'
_chemical_formula_sum            'C32 H16 Ca F20 N2 O2'
_chemical_formula_weight         880.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ca F O '
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.2667(2)
_cell_length_b                   20.4436(4)
_cell_length_c                   17.8288(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.013(2)
_cell_angle_gamma                90
_cell_volume                     3344.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.3880
_cell_measurement_theta_min      4.9770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 13 -2 0.1085
5 6 0 0.1527
0 -13 2 0.1089
-6 -3 0 0.1488
2 0 -11 0.0503
0 -8 -9 0.0778
-2 -1 11 0.0714
0 6 10 0.0803
2 12 -2 0.1129
-5 5 8 0.1283
3 -10 -6 0.1240
5 0 -8 0.1258
-1 13 3 0.1029
4 8 -5 0.1215
5 -8 2 0.1769
-4 -10 -1 0.1313
-1 12 -5 0.1022
3 -6 7 0.1449
-2 -6 -9 0.0925
-1 2 -11 0.0805
1 9 -8 0.0988
2 2 11 0.0966
0 -4 11 0.0834
1 -1 -12 0.0650
-2 -6 10 0.0917
-1 -2 11 0.0662
0 3 11 0.0652
-4 -4 10 0.0895
-3 1 11 0.0794
2 -6 -10 0.0823
-2 13 0 0.1051
-6 3 -2 0.1686
-3 -5 -8 0.1030
3 10 3 0.1344
0 8 -9 0.0916
-3 -2 -9 0.1088
0 -6 -10 0.0722
-1 -9 -8 0.0853
3 -4 -10 0.0785

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9951 12.9987 -1.9764 0.1373 0.5232 -0.8552
4.9985 5.9919 0.0010 -0.1056 -0.6141 -0.7205
-0.0042 -12.9975 1.9781 -0.0933 -0.3733 0.9162
-5.9968 -2.9916 0.0054 0.2068 0.8320 0.5739
1.9970 0.0074 -10.9945 -0.9385 0.1349 -0.2136
-0.0041 -7.9893 -9.0052 -0.8484 0.1747 0.4787
-1.9973 -1.0071 10.9929 0.9194 -0.1575 0.2828
0.0035 5.9890 10.0013 0.8876 -0.2595 -0.3320
2.0024 11.9954 -1.9830 -0.0138 0.0507 -0.9691
-4.9936 4.9973 8.0097 0.9339 0.5468 0.0258
2.9936 -9.9950 -6.0158 -0.7866 -0.4391 0.4589
4.9953 0.0010 -8.0019 -0.8386 -0.4337 -0.3718
-0.9944 12.9942 3.0195 0.5239 0.3256 -0.8136
3.9992 7.9969 -4.9902 -0.4100 -0.2212 -0.8394
4.9940 -8.0053 1.9775 -0.2180 -1.0100 0.2650
-4.0008 -9.9909 -1.0081 -0.0920 0.4132 0.9279
-0.9959 12.0017 -4.9756 -0.1137 0.6192 -0.8109
2.9969 -6.0080 6.9800 0.2948 -0.8624 0.2903
-2.0020 -5.9875 -8.9987 -0.7223 0.5200 0.4624
-1.0003 2.0105 -10.9863 -0.7683 0.6301 -0.1689
1.0012 9.0030 -7.9812 -0.4909 0.3699 -0.7504
2.0009 1.9870 10.9909 0.8006 -0.6895 -0.1690
0.0003 -4.0086 10.9849 0.7742 -0.5254 0.3683
0.9972 -0.9901 -11.9936 -0.9909 0.3018 -0.0917
-1.9992 -6.0045 9.9859 0.7467 -0.2311 0.6205
-0.9983 -2.0080 10.9897 0.8563 -0.3301 0.2910
0.0027 2.9891 10.9958 0.9077 -0.3670 -0.1161
-3.9971 -4.0027 9.9924 0.8729 0.1141 0.6042
-2.9959 0.9935 10.9977 1.0016 0.0377 0.2055
1.9951 -5.9915 -10.0046 -0.9756 -0.0404 0.2099
-1.9941 12.9982 0.0236 0.3360 0.5942 -0.7775
-5.9951 3.0082 -1.9836 0.1666 1.0468 0.1421
-3.0008 -4.9875 -7.9963 -0.5819 0.6530 0.4626
3.0018 9.9903 3.0081 0.2907 -0.3422 -0.8502
0.0014 8.0054 -8.9803 -0.5433 0.5368 -0.6285
-2.9999 -1.9876 -8.9908 -0.6020 0.7605 0.2467
-0.0035 -5.9890 -10.0013 -0.8876 0.2595 0.3320
-1.0036 -8.9886 -8.0059 -0.7462 0.2626 0.6173
2.9950 -3.9934 -10.0032 -0.9815 -0.1452 0.0104

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.115
_diffrn_reflns_theta_min         4.325
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  30.00   1.00    1.00    --  -40.90  57.00  30.00   92
  2  ω     16.00 115.00   1.00    1.00    --   40.90  38.00 150.00   99
  3  ω     89.00 172.00   1.00    3.50    --  106.54  45.00  30.00   83
  4  ω    100.00 178.00   1.00    3.50    --  106.54 125.00 -30.00   78
  5  ω     88.00 130.00   1.00    3.50    --  106.54 -45.00 -60.00   42
  6  ω     71.00 121.00   1.00    3.50    --  106.54-125.00 -30.00   50
  7  ω     60.00 117.00   1.00    3.50    --  106.54 -77.00 -60.00   57
  8  ω     42.00  71.00   1.00    3.50    --  106.54 -45.00 -60.00   29
  9  ω     35.00 124.00   1.00    3.50    --  106.54 -45.00-150.00   89
 10  ω     34.00  60.00   1.00    3.50    --  106.54-125.00 -30.00   26
 11  ω     36.00 134.00   1.00    3.50    --  106.54 -61.00  60.00   98
 12  ω     72.00 121.00   1.00    3.50    --  106.54-125.00 120.00   49
 13  ω     39.00  81.00   1.00    1.00    --   40.90 -99.00 150.00   42
 14  ω     58.00 178.00   1.00    3.50    --  106.54  15.00 150.00  120
 15  ω   -110.00 -16.00   1.00    1.00    --  -40.90 -57.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0438830000
_diffrn_orient_matrix_UB_12      0.0189739000
_diffrn_orient_matrix_UB_13      0.0774023000
_diffrn_orient_matrix_UB_21      -0.1501250000
_diffrn_orient_matrix_UB_22      0.0227512000
_diffrn_orient_matrix_UB_23      -0.0395204000
_diffrn_orient_matrix_UB_31      -0.0611662000
_diffrn_orient_matrix_UB_32      -0.0692143000
_diffrn_orient_matrix_UB_33      0.0082740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2932
_reflns_number_total             3066
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+3.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C13 \\sim C16A \\sim O1 \\sim C15 \\sim C14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C13A \\sim C16 \\sim O1 \\sim C15 \\sim C14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O1, C13, C14, C15, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C13A, C14, C15, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H15C)=Sof(H15D)=Sof(H14C)=Sof(H14D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=
 Sof(C16)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H14A)=Sof(H14B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C16A)=Sof(H16A)=Sof(H16B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C14(H14A,H14B), C14(H14C,H14D), C13(H13A,
 H13B), C16A(H16A,H16B), C13A(H13C,H13D), C16(H16C,H16D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.5000 0.48701(2) 0.7500 0.02468(13) Uani 1 2 d S T P A .
F6 F 0.66300(10) 0.41623(5) 0.66014(5) 0.0293(2) Uani 1 1 d . . . . .
F1 F 0.23165(10) 0.50635(5) 0.71909(5) 0.0292(2) Uani 1 1 d . . . . .
F10 F 0.25513(10) 0.27906(5) 0.66673(6) 0.0300(2) Uani 1 1 d . . . . .
F3 F -0.19188(10) 0.47348(5) 0.54359(6) 0.0356(2) Uani 1 1 d . . . . .
F5 F 0.21744(11) 0.33967(5) 0.53353(6) 0.0342(2) Uani 1 1 d . . . . .
F2 F -0.04412(11) 0.53984(5) 0.66331(6) 0.0359(2) Uani 1 1 d . . . . .
F7 F 0.83473(10) 0.30983(5) 0.65658(6) 0.0375(3) Uani 1 1 d . . . . .
F4 F -0.05706(11) 0.37219(6) 0.48218(6) 0.0400(3) Uani 1 1 d . . . . .
F8 F 0.71706(12) 0.18711(5) 0.65667(7) 0.0415(3) Uani 1 1 d . . . . .
F9 F 0.42558(11) 0.17408(5) 0.66063(7) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.48497(13) 0.56704(6) 0.84056(7) 0.0323(3) Uani 1 1 d . U . . .
N1 N 0.37631(14) 0.40975(6) 0.66435(7) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.45037(17) 0.35203(8) 0.65722(8) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.23371(16) 0.41856(8) 0.63282(9) 0.0230(3) Uani 1 1 d . . . . .
C2 C 0.15805(17) 0.47039(8) 0.66109(9) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.69074(18) 0.30209(9) 0.65658(9) 0.0280(3) Uani 1 1 d . . . . .
C12 C 0.60174(17) 0.35564(8) 0.65748(9) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.01867(18) 0.48928(8) 0.63295(9) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.39651(17) 0.28828(8) 0.65888(9) 0.0252(3) Uani 1 1 d . . . . .
C4 C -0.05560(17) 0.45576(8) 0.57258(9) 0.0276(3) Uani 1 1 d . . . . .
C6 C 0.15396(17) 0.38703(8) 0.57047(9) 0.0262(3) Uani 1 1 d . . . . .
C9 C 0.48367(19) 0.23377(8) 0.65725(10) 0.0299(4) Uani 1 1 d . . . . .
C10 C 0.63156(19) 0.24020(9) 0.65595(10) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.01301(18) 0.40448(9) 0.54182(9) 0.0288(4) Uani 1 1 d . . . . .
C15 C 0.4474(2) 0.66444(9) 0.90538(10) 0.0349(4) Uani 1 1 d . U . . .
H15A H 0.3736 0.6888 0.9294 0.042 Uiso 0.726(10) 1 calc R . . A 1
H15B H 0.5119 0.6958 0.8838 0.042 Uiso 0.726(10) 1 calc R . . A 1
H15C H 0.4994 0.7068 0.9060 0.042 Uiso 0.274(10) 1 calc R . . A 2
H15D H 0.3506 0.6724 0.9211 0.042 Uiso 0.274(10) 1 calc R . . A 2
C14 C 0.5328(3) 0.61789(11) 0.96009(12) 0.0521(6) Uani 1 1 d . U . . .
H14A H 0.6156 0.6407 0.9903 0.063 Uiso 0.726(10) 1 calc R . . A 1
H14B H 0.4698 0.5990 0.9951 0.063 Uiso 0.726(10) 1 calc R . . A 1
H14C H 0.6369 0.6303 0.9706 0.063 Uiso 0.274(10) 1 calc R . . A 2
H14D H 0.4917 0.6148 1.0083 0.063 Uiso 0.274(10) 1 calc R . . A 2
C13 C 0.5869(3) 0.56527(15) 0.91194(17) 0.0268(7) Uani 0.726(10) 1 d . U . A 1
H13A H 0.6877 0.5745 0.9026 0.032 Uiso 0.726(10) 1 calc R . . A 1
H13B H 0.5847 0.5220 0.9367 0.032 Uiso 0.726(10) 1 calc R . . A 1
C16A C 0.3781(5) 0.6172(2) 0.8467(3) 0.0402(11) Uani 0.726(10) 1 d . U . A 1
H16A H 0.2889 0.5981 0.8625 0.048 Uiso 0.726(10) 1 calc R . . A 1
H16B H 0.3515 0.6396 0.7975 0.048 Uiso 0.726(10) 1 calc R . . A 1
C13A C 0.513(3) 0.5596(6) 0.9180(6) 0.072(4) Uani 0.274(10) 1 d . U . A 2
H13C H 0.6011 0.5324 0.9302 0.087 Uiso 0.274(10) 1 calc R . . A 2
H13D H 0.4304 0.5353 0.9348 0.087 Uiso 0.274(10) 1 calc R . . A 2
C16 C 0.4282(11) 0.6359(4) 0.8250(4) 0.028(2) Uani 0.274(10) 1 d . U . A 2
H16C H 0.3247 0.6359 0.8019 0.033 Uiso 0.274(10) 1 calc R . . A 2
H16D H 0.4868 0.6601 0.7918 0.033 Uiso 0.274(10) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F6 2.7599(10) 2_656 ?
Ca1 F6 2.7599(10) . ?
Ca1 F1 2.5023(9) 2_656 ?
Ca1 F1 2.5023(9) . ?
Ca1 O1 2.3164(12) 2_656 ?
Ca1 O1 2.3163(12) . ?
Ca1 N1 2.3775(13) 2_656 ?
Ca1 N1 2.3776(13) . ?
F6 C12 1.3606(18) . ?
F1 C2 1.3705(18) . ?
F10 C8 1.3500(18) . ?
F3 C4 1.3457(18) . ?
F5 C6 1.3510(19) . ?
F2 C3 1.3371(19) . ?
F7 C11 1.3437(19) . ?
F4 C5 1.3399(19) . ?
F8 C10 1.3428(19) . ?
F9 C9 1.338(2) . ?
O1 C13 1.476(3) . ?
O1 C16A 1.441(3) . ?
O1 C13A 1.377(10) . ?
O1 C16 1.515(7) . ?
N1 C7 1.380(2) . ?
N1 C1 1.374(2) . ?
C7 C12 1.404(2) . ?
C7 C8 1.397(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.403(2) . ?
C2 C3 1.374(2) . ?
C11 C12 1.372(2) . ?
C11 C10 1.378(3) . ?
C3 C4 1.377(2) . ?
C8 C9 1.379(2) . ?
C4 C5 1.379(3) . ?
C6 C5 1.381(2) . ?
C9 C10 1.380(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C14 1.506(3) . ?
C15 C16A 1.500(3) . ?
C15 C16 1.534(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13 1.505(3) . ?
C14 C13A 1.406(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?

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
F6 Ca1 F6 116.76(4) . 2_656 ?
F1 Ca1 F6 124.23(3) 2_656 2_656 ?
F1 Ca1 F6 66.62(3) . 2_656 ?
F1 Ca1 F6 66.62(3) 2_656 . ?
F1 Ca1 F6 124.23(3) . . ?
F1 Ca1 F1 161.82(5) 2_656 . ?
O1 Ca1 F6 149.99(4) 2_656 2_656 ?
O1 Ca1 F6 82.80(4) 2_656 . ?
O1 Ca1 F6 82.81(4) . 2_656 ?
O1 Ca1 F6 149.99(4) . . ?
O1 Ca1 F1 83.54(4) . . ?
O1 Ca1 F1 83.65(4) 2_656 . ?
O1 Ca1 F1 83.54(4) 2_656 2_656 ?
O1 Ca1 F1 83.65(4) . 2_656 ?
O1 Ca1 O1 90.13(6) . 2_656 ?
O1 Ca1 N1 95.28(4) 2_656 . ?
O1 Ca1 N1 147.83(4) 2_656 2_656 ?
O1 Ca1 N1 95.28(4) . 2_656 ?
O1 Ca1 N1 147.83(4) . . ?
N1 Ca1 F6 62.14(4) 2_656 2_656 ?
N1 Ca1 F6 76.74(4) 2_656 . ?
N1 Ca1 F6 62.14(4) . . ?
N1 Ca1 F6 76.74(4) . 2_656 ?
N1 Ca1 F1 128.44(4) . 2_656 ?
N1 Ca1 F1 65.68(4) 2_656 2_656 ?
N1 Ca1 F1 128.44(4) 2_656 . ?
N1 Ca1 F1 65.68(4) . . ?
N1 Ca1 N1 96.73(6) 2_656 . ?
C12 F6 Ca1 103.77(8) . . ?
C2 F1 Ca1 117.14(8) . . ?
C13 O1 Ca1 119.36(13) . . ?
C16A O1 Ca1 131.69(14) . . ?
C16A O1 C13 108.39(18) . . ?
C13A O1 Ca1 126.9(5) . . ?
C13A O1 C16 107.3(6) . . ?
C16 O1 Ca1 125.6(3) . . ?
C7 N1 Ca1 115.20(9) . . ?
C1 N1 Ca1 121.72(10) . . ?
C1 N1 C7 122.47(13) . . ?
N1 C7 C12 117.66(14) . . ?
N1 C7 C8 127.73(14) . . ?
C8 C7 C12 114.12(14) . . ?
N1 C1 C2 116.90(14) . . ?
N1 C1 C6 129.37(15) . . ?
C2 C1 C6 113.42(14) . . ?
F1 C2 C1 117.09(13) . . ?
F1 C2 C3 117.93(14) . . ?
C3 C2 C1 124.93(15) . . ?
F7 C11 C12 120.29(15) . . ?
F7 C11 C10 120.14(15) . . ?
C12 C11 C10 119.56(15) . . ?
F6 C12 C7 117.37(14) . . ?
F6 C12 C11 118.58(14) . . ?
C11 C12 C7 124.04(15) . . ?
F2 C3 C2 120.62(15) . . ?
F2 C3 C4 120.20(14) . . ?
C2 C3 C4 119.19(15) . . ?
F10 C8 C7 119.15(14) . . ?
F10 C8 C9 117.97(14) . . ?
C9 C8 C7 122.77(15) . . ?
F3 C4 C3 120.43(15) . . ?
F3 C4 C5 120.79(15) . . ?
C3 C4 C5 118.78(15) . . ?
F5 C6 C1 119.90(14) . . ?
F5 C6 C5 117.28(14) . . ?
C5 C6 C1 122.74(15) . . ?
F9 C9 C8 119.70(15) . . ?
F9 C9 C10 119.62(15) . . ?
C8 C9 C10 120.61(16) . . ?
F8 C10 C11 120.55(15) . . ?
F8 C10 C9 120.58(16) . . ?
C11 C10 C9 118.83(15) . . ?
F4 C5 C4 119.40(15) . . ?
F4 C5 C6 119.66(15) . . ?
C4 C5 C6 120.92(15) . . ?
H15A C15 H15B 109.5 . . ?
H15C C15 H15D 108.1 . . ?
C14 C15 H15A 111.7 . . ?
C14 C15 H15B 111.7 . . ?
C14 C15 H15C 109.6 . . ?
C14 C15 H15D 109.6 . . ?
C14 C15 C16 110.3(3) . . ?
C16A C15 H15A 111.7 . . ?
C16A C15 H15B 111.7 . . ?
C16A C15 C14 100.4(2) . . ?
C16 C15 H15C 109.6 . . ?
C16 C15 H15D 109.6 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C15 C14 H14C 111.8 . . ?
C15 C14 H14D 111.8 . . ?
H14A C14 H14B 108.8 . . ?
H14C C14 H14D 109.5 . . ?
C13 C14 C15 105.59(18) . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C13A C14 C15 99.8(5) . . ?
C13A C14 H14C 111.8 . . ?
C13A C14 H14D 111.8 . . ?
O1 C13 C14 104.51(19) . . ?
O1 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
O1 C16A C15 106.2(2) . . ?
O1 C16A H16A 110.5 . . ?
O1 C16A H16B 110.5 . . ?
C15 C16A H16A 110.5 . . ?
C15 C16A H16B 110.5 . . ?
H16A C16A H16B 108.7 . . ?
O1 C13A C14 115.8(8) . . ?
O1 C13A H13C 108.3 . . ?
O1 C13A H13D 108.3 . . ?
C14 C13A H13C 108.3 . . ?
C14 C13A H13D 108.3 . . ?
H13C C13A H13D 107.4 . . ?
O1 C16 C15 101.0(4) . . ?
O1 C16 H16C 111.6 . . ?
O1 C16 H16D 111.6 . . ?
C15 C16 H16C 111.6 . . ?
C15 C16 H16D 111.6 . . ?
H16C C16 H16D 109.4 . . ?

_olex2_date_sample_data_collection 2017-04-27
_olex2_submission_original_sample_id hasj170427a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.671
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj180921b
_database_code_depnum_ccdc_archive 'CCDC 1905405'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 Ca2 F20 N4 Si4'
_chemical_formula_sum            'C36 H36 Ca2 F20 N4 Si4'
_chemical_formula_weight         1097.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ca Si F '
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8864(2)
_cell_length_b                   24.4425(6)
_cell_length_c                   24.5767(7)
_cell_angle_alpha                63.347(3)
_cell_angle_beta                 83.970(2)
_cell_angle_gamma                89.760(2)
_cell_volume                     4739.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12307
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      73.5760
_cell_measurement_theta_min      3.5990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 -12 0.0607
3 -3 11 0.0507
4 6 13 0.0854
0 15 1 0.1419
-5 6 1 0.0464
1 0 -14 0.0391
-1 1 14 0.0328
4 -4 -11 0.0484
-2 -2 11 0.0518
-6 2 -1 0.0493
-4 4 -8 0.0431
4 1 -8 0.0601
-5 -5 3 0.0755
-6 -2 -3 0.0593
4 -4 10 0.0554
-5 -6 -5 0.0786
4 11 5 0.1274
-2 -11 -15 0.1067
-3 0 -13 0.0492
1 -10 -15 0.0871
3 -8 -13 0.0626
-2 1 -14 0.0405
-5 5 3 0.0445

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.077
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9963 -1.9899 -12.0092 -0.1198 -0.3857 -0.9098
2.9974 -3.0111 10.9969 -0.0637 0.0662 0.9786
3.9960 5.9886 13.0147 0.1382 0.6183 0.7991
-0.0009 14.9994 1.0241 0.1859 0.8383 -0.5661
-4.9968 5.9872 0.9835 -0.7005 0.1833 -0.6097
1.0001 0.0250 -13.9780 0.7451 -0.1409 -0.6863
-1.0001 0.9750 13.9797 -0.7298 0.1959 0.6449
3.9980 -3.9731 -10.9731 1.0062 -0.2285 -0.1060
-1.9991 -2.0226 10.9731 -0.7978 -0.0382 0.5209
-5.9958 1.9878 -1.0259 -0.8262 -0.0935 -0.6372
-3.9969 4.0040 -8.0039 -0.1985 -0.0060 -0.9383
3.9975 1.0223 -7.9683 0.9548 0.0839 -0.1482
-4.9963 -5.0168 2.9625 -0.9530 -0.3977 -0.0443
-5.9954 -2.0092 -3.0303 -0.8021 -0.3384 -0.5816
3.9968 -4.0072 10.0015 0.1134 0.0306 1.0482
-4.9958 -6.0039 -5.0295 -0.6281 -0.5515 -0.4426
3.9962 11.0019 5.0329 0.5544 0.7949 0.1524
-1.9971 -10.9811 -15.0106 0.1705 -0.8545 -0.5356
-2.9971 0.0141 -12.9995 0.1031 -0.2560 -0.9643
1.0007 -9.9740 -14.9937 0.6353 -0.7038 -0.3272
2.9991 -7.9725 -12.9825 0.8805 -0.5053 -0.1336
-1.9978 1.0181 -13.9915 0.3107 -0.1814 -0.9774
-4.9969 4.9839 2.9794 -0.8007 0.1530 -0.4583

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30487
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.904
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  32.00   1.00    4.50    --  -40.61  57.00   0.00   94
  2  ω    -65.00  34.00   1.00    4.50    --  -40.61  38.00 150.00   99
  3  ω   -109.00 -13.00   1.00    4.50    --  -40.61 -57.00-150.00   96
  4  ω     45.00  97.00   1.00    4.50    --   40.61-125.00-180.00   52
  5  ω     42.00  90.00   1.00   18.00    --  107.07-125.00 150.00   48
  6  ω     35.00 100.00   1.00   18.00    --  107.07-125.00  90.00   65
  7  ω     41.00 127.00   1.00   18.00    --  107.07 -77.00-180.00   86
  8  ω     51.00 117.00   1.00   18.00    --  107.07-125.00  30.00   66
  9  ω     37.00 134.00   1.00   18.00    --  107.07 -30.00-120.00   97
 10  ω     93.00 149.00   1.00   18.00    --  107.07  30.00-150.00   56
 11  ω     81.00 168.00   1.00   18.00    --  107.07  45.00 -90.00   87
 12  ω     80.00 106.00   1.00   18.00    --  107.07  77.00-150.00   26
 13  ω    114.00 175.00   1.00   18.00    --  107.07  77.00-150.00   61
 14  ω     43.00 118.00   1.00   18.00    --  107.07-125.00-180.00   75
 15  ω    114.00 173.00   1.00   18.00    --  107.07  77.00 -60.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1501546000
_diffrn_orient_matrix_UB_12      0.0153061000
_diffrn_orient_matrix_UB_13      -0.0425314000
_diffrn_orient_matrix_UB_21      0.0317079000
_diffrn_orient_matrix_UB_22      0.0550409000
_diffrn_orient_matrix_UB_23      0.0124452000
_diffrn_orient_matrix_UB_31      0.0831208000
_diffrn_orient_matrix_UB_32      -0.0414867000
_diffrn_orient_matrix_UB_33      0.0549704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14521
_reflns_number_total             18418
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         18418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+0.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,
 H20b,H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c),
 C24(H24a,H24b,H24c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C51(H51a,H51b,
 H51c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c), C58(H58a,H58b,H58c),
 C59(H59a,H59b,H59c), C60(H60a,H60b,H60c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.23897(6) 0.17930(2) 0.77086(2) 0.03383(11) Uani 1 1 d . . . . .
Ca2 Ca 0.15192(6) 0.31827(2) 0.76994(2) 0.03409(11) Uani 1 1 d . . . . .
Si1 Si 0.37411(7) 0.33376(3) 0.65586(3) 0.03326(14) Uani 1 1 d . . . . .
Si2 Si 0.09340(7) 0.26790(3) 0.65288(3) 0.03357(15) Uani 1 1 d . . . . .
Si3 Si -0.00968(8) 0.20765(3) 0.88646(3) 0.03530(15) Uani 1 1 d . . . . .
Si4 Si 0.32248(8) 0.18473(3) 0.88953(3) 0.03480(15) Uani 1 1 d . . . . .
F1 F 0.1079(2) 0.08343(7) 0.84333(8) 0.0502(4) Uani 1 1 d . . . . .
F2 F -0.0461(2) -0.02214(9) 0.91990(9) 0.0681(5) Uani 1 1 d . . . . .
F3 F 0.0025(3) -0.12675(9) 0.90604(10) 0.0753(6) Uani 1 1 d . . . . .
F4 F 0.2213(3) -0.12248(8) 0.81806(9) 0.0636(5) Uani 1 1 d . . . . .
F5 F 0.3745(2) -0.01839(8) 0.74094(8) 0.0509(4) Uani 1 1 d . . . . .
F6 F 0.5974(2) 0.15108(9) 0.71150(8) 0.0571(5) Uani 1 1 d . . . . .
F7 F 0.7257(2) 0.19267(11) 0.59524(10) 0.0708(6) Uani 1 1 d . . . . .
F8 F 0.5798(3) 0.17408(10) 0.51192(8) 0.0718(6) Uani 1 1 d . . . . .
F9 F 0.3081(3) 0.10995(11) 0.54897(9) 0.0747(6) Uani 1 1 d . . . . .
F10 F 0.1767(2) 0.07114(9) 0.66388(8) 0.0571(5) Uani 1 1 d . . . . .
F11 F 0.2403(2) 0.35394(7) 0.84021(8) 0.0472(4) Uani 1 1 d . . . . .
F12 F 0.3358(3) 0.39473(9) 0.91654(9) 0.0632(5) Uani 1 1 d . . . . .
F13 F 0.2621(3) 0.50823(10) 0.90508(9) 0.0697(6) Uani 1 1 d . . . . .
F14 F 0.0889(2) 0.57857(8) 0.81520(9) 0.0564(4) Uani 1 1 d . . . . .
F15 F 0.0006(2) 0.54073(8) 0.73734(8) 0.0507(4) Uani 1 1 d . . . . .
F16 F 0.2617(2) 0.52064(9) 0.65928(9) 0.0662(6) Uani 1 1 d . . . . .
F17 F 0.1898(3) 0.58400(11) 0.54398(10) 0.0834(8) Uani 1 1 d . . . . .
F18 F -0.0665(2) 0.55307(9) 0.51069(8) 0.0626(5) Uani 1 1 d . . . . .
F19 F -0.2544(2) 0.45992(11) 0.59587(9) 0.0716(6) Uani 1 1 d . . . . .
F20 F -0.1857(2) 0.39769(10) 0.71139(8) 0.0618(5) Uani 1 1 d . . . . .
N1 N 0.3141(2) 0.09536(10) 0.75110(10) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.2205(2) 0.28325(9) 0.69341(9) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.1697(2) 0.21347(9) 0.84888(9) 0.0312(4) Uani 1 1 d . . . . .
N4 N 0.0793(2) 0.41930(10) 0.74835(10) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.2434(3) 0.03855(11) 0.78672(12) 0.0338(5) Uani 1 1 d . . . . .
C2 C 0.1363(3) 0.03168(12) 0.83565(13) 0.0401(6) Uani 1 1 d . . . . .
C3 C 0.0569(4) -0.02159(14) 0.87547(13) 0.0470(7) Uani 1 1 d . . . . .
C4 C 0.0819(4) -0.07412(13) 0.86872(14) 0.0510(7) Uani 1 1 d . . . . .
C5 C 0.1897(4) -0.07090(13) 0.82306(14) 0.0453(6) Uani 1 1 d . . . . .
C6 C 0.2675(3) -0.01715(12) 0.78374(13) 0.0393(6) Uani 1 1 d . . . . .
C7 C 0.3830(3) 0.10928(12) 0.69261(12) 0.0353(5) Uani 1 1 d . . . . .
C8 C 0.5232(3) 0.14091(13) 0.67150(12) 0.0401(6) Uani 1 1 d . . . . .
C9 C 0.5900(3) 0.16226(14) 0.61222(14) 0.0478(7) Uani 1 1 d . . . . .
C10 C 0.5179(4) 0.15243(15) 0.57027(13) 0.0516(7) Uani 1 1 d . . . . .
C11 C 0.3809(4) 0.12015(15) 0.58926(13) 0.0501(7) Uani 1 1 d . . . . .
C12 C 0.3155(3) 0.09985(13) 0.64834(13) 0.0421(6) Uani 1 1 d . . . . .
C13 C 0.4399(3) 0.36103(15) 0.71118(14) 0.0483(7) Uani 1 1 d . . . . .
H13A H 0.369774 0.390598 0.714783 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.541704 0.380646 0.695749 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.442133 0.325912 0.751510 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.3332(4) 0.40468(14) 0.58703(13) 0.0496(7) Uani 1 1 d . . . . .
H14A H 0.245046 0.423491 0.597929 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.311917 0.394084 0.554490 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.421236 0.433670 0.572558 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.5386(3) 0.29851(16) 0.63337(16) 0.0545(8) Uani 1 1 d . . . . .
H15A H 0.575956 0.266914 0.670224 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.619270 0.330076 0.609904 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.507602 0.279878 0.608080 0.082 Uiso 1 1 calc GR . . . .
C16 C -0.0083(3) 0.19101(14) 0.70559(14) 0.0473(7) Uani 1 1 d . . . . .
H16A H 0.059365 0.157960 0.709627 0.071 Uiso 1 1 calc GR . . . .
H16B H -0.099114 0.186391 0.688298 0.071 Uiso 1 1 calc GR . . . .
H16C H -0.037607 0.189012 0.746034 0.071 Uiso 1 1 calc GR . . . .
C17 C -0.0550(3) 0.32512(15) 0.62785(16) 0.0541(8) Uani 1 1 d . . . . .
H17A H -0.120703 0.322008 0.663844 0.081 Uiso 1 1 calc GR . . . .
H17B H -0.115740 0.317085 0.600913 0.081 Uiso 1 1 calc GR . . . .
H17C H -0.006896 0.366422 0.605605 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.1825(4) 0.26014(15) 0.58446(14) 0.0522(7) Uani 1 1 d . . . . .
H18A H 0.263546 0.231142 0.596506 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.225014 0.300189 0.553049 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.105815 0.245033 0.567958 0.078 Uiso 1 1 calc GR . . . .
C19 C -0.1309(3) 0.26404(15) 0.82852(14) 0.0487(7) Uani 1 1 d . . . . .
H19A H -0.100973 0.305945 0.819899 0.073 Uiso 1 1 calc GR . . . .
H19B H -0.237851 0.255303 0.845367 0.073 Uiso 1 1 calc GR . . . .
H19C H -0.116098 0.259856 0.790502 0.073 Uiso 1 1 calc GR . . . .
C20 C -0.0152(4) 0.23205(16) 0.94858(14) 0.0534(7) Uani 1 1 d . . . . .
H20A H 0.039885 0.203353 0.981624 0.080 Uiso 1 1 calc GR . . . .
H20B H -0.120686 0.232282 0.964725 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.032393 0.273308 0.931983 0.080 Uiso 1 1 calc GR . . . .
C21 C -0.1117(3) 0.13142(14) 0.91831(15) 0.0522(7) Uani 1 1 d . . . . .
H21A H -0.131187 0.122205 0.884701 0.078 Uiso 1 1 calc GR . . . .
H21B H -0.208166 0.132003 0.941346 0.078 Uiso 1 1 calc GR . . . .
H21C H -0.049537 0.099912 0.945668 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.4746(3) 0.17079(15) 0.83750(14) 0.0483(7) Uani 1 1 d . . . . .
H22A H 0.441956 0.136031 0.831160 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.569048 0.161647 0.856542 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.491368 0.207478 0.797931 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.4158(3) 0.23736(15) 0.91349(14) 0.0485(7) Uani 1 1 d . . . . .
H23A H 0.461141 0.273439 0.877061 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.495048 0.215992 0.939137 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.340318 0.250291 0.936873 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.2832(4) 0.10921(15) 0.95875(15) 0.0584(8) Uani 1 1 d . . . . .
H24A H 0.208943 0.113832 0.988662 0.088 Uiso 1 1 calc GR . . . .
H24B H 0.377284 0.094747 0.977034 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.242640 0.079407 0.946874 0.088 Uiso 1 1 calc GR . . . .
C25 C 0.2034(3) 0.41180(12) 0.83257(12) 0.0373(5) Uani 1 1 d . . . . .
C26 C 0.2520(3) 0.43106(14) 0.87231(13) 0.0433(6) Uani 1 1 d . . . . .
C27 C 0.2163(4) 0.48804(14) 0.86634(13) 0.0464(7) Uani 1 1 d . . . . .
C28 C 0.1323(3) 0.52358(13) 0.82036(14) 0.0429(6) Uani 1 1 d . . . . .
C29 C 0.0859(3) 0.50349(12) 0.78023(12) 0.0374(5) Uani 1 1 d . . . . .
C30 C 0.1215(3) 0.44601(11) 0.78354(12) 0.0334(5) Uani 1 1 d . . . . .
C31 C 0.0405(3) 0.45757(11) 0.68938(12) 0.0347(5) Uani 1 1 d . . . . .
C32 C 0.1312(3) 0.50598(13) 0.64458(14) 0.0444(6) Uani 1 1 d . . . . .
C33 C 0.0969(4) 0.53818(14) 0.58568(14) 0.0509(7) Uani 1 1 d . . . . .
C34 C -0.0330(4) 0.52283(14) 0.56854(13) 0.0458(7) Uani 1 1 d . . . . .
C35 C -0.1273(3) 0.47542(15) 0.61159(14) 0.0455(7) Uani 1 1 d . . . . .
C36 C -0.0907(3) 0.44402(13) 0.67049(13) 0.0398(6) Uani 1 1 d . . . . .
Ca3 Ca 0.62835(6) 0.67724(2) 0.77345(2) 0.03392(11) Uani 1 1 d . . . . .
Ca4 Ca 0.71044(6) 0.81610(2) 0.77266(2) 0.03592(12) Uani 1 1 d . . . . .
Si5 Si 0.54866(8) 0.83173(3) 0.65975(3) 0.03553(15) Uani 1 1 d . . . . .
Si6 Si 0.83329(7) 0.76756(3) 0.65374(3) 0.03394(14) Uani 1 1 d . . . . .
Si7 Si 0.80885(9) 0.70583(3) 0.88915(3) 0.03848(16) Uani 1 1 d . . . . .
Si8 Si 0.47707(8) 0.68142(3) 0.89287(3) 0.03758(15) Uani 1 1 d . . . . .
F21 F 0.7245(2) 0.58125(7) 0.84550(7) 0.0460(4) Uani 1 1 d . . . . .
F22 F 0.8340(2) 0.47497(9) 0.92308(8) 0.0595(5) Uani 1 1 d . . . . .
F23 F 0.7868(3) 0.36978(9) 0.91138(10) 0.0724(6) Uani 1 1 d . . . . .
F24 F 0.6230(3) 0.37479(8) 0.82184(10) 0.0655(5) Uani 1 1 d . . . . .
F25 F 0.5137(2) 0.47930(8) 0.74436(8) 0.0527(4) Uani 1 1 d . . . . .
F26 F 0.7518(2) 0.56848(9) 0.66616(8) 0.0566(5) Uani 1 1 d . . . . .
F27 F 0.6821(3) 0.60739(10) 0.55184(9) 0.0692(6) Uani 1 1 d . . . . .
F28 F 0.4295(3) 0.67146(10) 0.51586(8) 0.0669(6) Uani 1 1 d . . . . .
F29 F 0.2386(2) 0.69003(11) 0.60009(10) 0.0703(6) Uani 1 1 d . . . . .
F30 F 0.3048(2) 0.64906(10) 0.71586(8) 0.0585(5) Uani 1 1 d . . . . .
F31 F 0.5865(2) 0.85037(8) 0.84499(8) 0.0491(4) Uani 1 1 d . . . . .
F32 F 0.4530(2) 0.88946(10) 0.92372(9) 0.0645(5) Uani 1 1 d . . . . .
F33 F 0.5260(3) 1.00434(10) 0.91059(10) 0.0723(6) Uani 1 1 d . . . . .
F34 F 0.7416(3) 1.07605(8) 0.81835(9) 0.0638(5) Uani 1 1 d . . . . .
F35 F 0.8736(2) 1.03882(8) 0.73956(9) 0.0560(4) Uani 1 1 d . . . . .
F36 F 1.0782(2) 0.89567(11) 0.71356(9) 0.0702(6) Uani 1 1 d . . . . .
F37 F 1.2126(2) 0.95826(12) 0.59846(10) 0.0810(7) Uani 1 1 d . . . . .
F38 F 1.0713(2) 1.05157(10) 0.51344(8) 0.0670(5) Uani 1 1 d . . . . .
F39 F 0.7949(3) 1.08247(11) 0.54698(10) 0.0898(8) Uani 1 1 d . . . . .
F40 F 0.6591(2) 1.01923(10) 0.66213(10) 0.0718(6) Uani 1 1 d . . . . .
N5 N 0.5675(2) 0.59268(10) 0.75458(10) 0.0362(5) Uani 1 1 d . . . . .
N6 N 0.6841(2) 0.78108(9) 0.69624(9) 0.0313(4) Uani 1 1 d . . . . .
N7 N 0.6515(2) 0.71111(9) 0.85146(9) 0.0329(4) Uani 1 1 d . . . . .
N8 N 0.7918(3) 0.91725(10) 0.75099(11) 0.0391(5) Uani 1 1 d . . . . .
C37 C 0.6190(3) 0.53626(12) 0.78969(12) 0.0348(5) Uani 1 1 d . . . . .
C38 C 0.6992(3) 0.52916(12) 0.83861(12) 0.0383(6) Uani 1 1 d . . . . .
C39 C 0.7554(3) 0.47568(13) 0.87880(13) 0.0440(6) Uani 1 1 d . . . . .
C40 C 0.7333(4) 0.42323(13) 0.87236(15) 0.0501(7) Uani 1 1 d . . . . .
C41 C 0.6525(4) 0.42644(13) 0.82679(14) 0.0473(7) Uani 1 1 d . . . . .
C42 C 0.5959(3) 0.48070(13) 0.78686(13) 0.0413(6) Uani 1 1 d . . . . .
C43 C 0.5300(3) 0.60667(12) 0.69599(12) 0.0354(5) Uani 1 1 d . . . . .
C44 C 0.6220(3) 0.59705(13) 0.65168(13) 0.0410(6) Uani 1 1 d . . . . .
C45 C 0.5873(4) 0.61760(14) 0.59261(13) 0.0476(7) Uani 1 1 d . . . . .
C46 C 0.4601(4) 0.64996(15) 0.57420(13) 0.0484(7) Uani 1 1 d . . . . .
C47 C 0.3657(3) 0.65994(15) 0.61625(14) 0.0477(7) Uani 1 1 d . . . . .
C48 C 0.4010(3) 0.63869(14) 0.67548(13) 0.0413(6) Uani 1 1 d . . . . .
C49 C 0.4529(3) 0.85806(15) 0.71637(15) 0.0512(7) Uani 1 1 d . . . . .
H49A H 0.433749 0.822907 0.757005 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.356616 0.875942 0.702774 0.077 Uiso 1 1 calc GR . . . .
H49C H 0.518995 0.888889 0.718460 0.077 Uiso 1 1 calc GR . . . .
C50 C 0.6256(4) 0.90308(14) 0.59092(14) 0.0537(7) Uani 1 1 d . . . . .
H50A H 0.705372 0.922601 0.601852 0.081 Uiso 1 1 calc GR . . . .
H50B H 0.543956 0.931368 0.576380 0.081 Uiso 1 1 calc GR . . . .
H50C H 0.667745 0.892703 0.558435 0.081 Uiso 1 1 calc GR . . . .
C51 C 0.3961(3) 0.79661(16) 0.63765(16) 0.0556(8) Uani 1 1 d . . . . .
H51A H 0.441152 0.778349 0.611851 0.083 Uiso 1 1 calc GR . . . .
H51B H 0.327665 0.828198 0.614825 0.083 Uiso 1 1 calc GR . . . .
H51C H 0.339153 0.764747 0.674628 0.083 Uiso 1 1 calc GR . . . .
C52 C 0.9112(3) 0.69137(14) 0.70555(14) 0.0481(7) Uani 1 1 d . . . . .
H52A H 0.922258 0.690063 0.745361 0.072 Uiso 1 1 calc GR . . . .
H52B H 1.010213 0.686966 0.686623 0.072 Uiso 1 1 calc GR . . . .
H52C H 0.841227 0.657805 0.711356 0.072 Uiso 1 1 calc GR . . . .
C53 C 0.9923(3) 0.82529(16) 0.62689(16) 0.0559(8) Uani 1 1 d . . . . .
H53A H 0.954955 0.866173 0.603576 0.084 Uiso 1 1 calc GR . . . .
H53B H 1.069127 0.816532 0.600581 0.084 Uiso 1 1 calc GR . . . .
H53C H 1.037154 0.823806 0.662260 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.7802(4) 0.75950(15) 0.58607(14) 0.0510(7) Uani 1 1 d . . . . .
H54A H 0.865686 0.744165 0.569185 0.076 Uiso 1 1 calc GR . . . .
H54B H 0.754639 0.799506 0.554733 0.076 Uiso 1 1 calc GR . . . .
H54C H 0.692467 0.730585 0.598778 0.076 Uiso 1 1 calc GR . . . .
C55 C 0.9617(4) 0.76261(15) 0.83178(15) 0.0549(8) Uani 1 1 d . . . . .
H55A H 0.970574 0.758435 0.793744 0.082 Uiso 1 1 calc GR . . . .
H55B H 1.058702 0.754258 0.848923 0.082 Uiso 1 1 calc GR . . . .
H55C H 0.934489 0.804397 0.823102 0.082 Uiso 1 1 calc GR . . . .
C56 C 0.7755(4) 0.72954(16) 0.95155(15) 0.0589(9) Uani 1 1 d . . . . .
H56A H 0.750234 0.772728 0.934057 0.088 Uiso 1 1 calc GR . . . .
H56B H 0.867221 0.724119 0.971992 0.088 Uiso 1 1 calc GR . . . .
H56C H 0.691372 0.704248 0.981386 0.088 Uiso 1 1 calc GR . . . .
C57 C 0.8973(4) 0.62964(15) 0.92110(16) 0.0551(8) Uani 1 1 d . . . . .
H57A H 0.821646 0.597927 0.949510 0.083 Uiso 1 1 calc GR . . . .
H57B H 0.982105 0.631106 0.942955 0.083 Uiso 1 1 calc GR . . . .
H57C H 0.934417 0.620006 0.887549 0.083 Uiso 1 1 calc GR . . . .
C58 C 0.3528(3) 0.66894(15) 0.84046(14) 0.0487(7) Uani 1 1 d . . . . .
H58A H 0.356685 0.706285 0.801497 0.073 Uiso 1 1 calc GR . . . .
H58B H 0.248027 0.659213 0.860103 0.073 Uiso 1 1 calc GR . . . .
H58C H 0.389619 0.634894 0.832798 0.073 Uiso 1 1 calc GR . . . .
C59 C 0.4808(4) 0.60442(15) 0.96004(14) 0.0564(8) Uani 1 1 d . . . . .
H59A H 0.526135 0.575533 0.946201 0.085 Uiso 1 1 calc GR . . . .
H59B H 0.377213 0.589765 0.979378 0.085 Uiso 1 1 calc GR . . . .
H59C H 0.541181 0.607576 0.989768 0.085 Uiso 1 1 calc GR . . . .
C60 C 0.3697(4) 0.73235(16) 0.91976(16) 0.0567(8) Uani 1 1 d . . . . .
H60A H 0.427927 0.740657 0.947183 0.085 Uiso 1 1 calc GR . . . .
H60B H 0.271728 0.712072 0.941831 0.085 Uiso 1 1 calc GR . . . .
H60C H 0.352987 0.771032 0.884375 0.085 Uiso 1 1 calc GR . . . .
C61 C 0.7311(3) 0.94312(12) 0.78720(12) 0.0364(5) Uani 1 1 d . . . . .
C62 C 0.6255(3) 0.90837(12) 0.83702(13) 0.0390(6) Uani 1 1 d . . . . .
C63 C 0.5560(3) 0.92678(14) 0.87806(13) 0.0463(6) Uani 1 1 d . . . . .
C64 C 0.5930(4) 0.98453(15) 0.87117(14) 0.0504(7) Uani 1 1 d . . . . .
C65 C 0.6983(4) 1.02069(13) 0.82412(14) 0.0456(7) Uani 1 1 d . . . . .
C66 C 0.7666(3) 1.00120(13) 0.78307(13) 0.0415(6) Uani 1 1 d . . . . .
C67 C 0.8641(3) 0.95522(12) 0.69244(13) 0.0380(5) Uani 1 1 d . . . . .
C68 C 1.0053(3) 0.94225(14) 0.67284(13) 0.0434(6) Uani 1 1 d . . . . .
C69 C 1.0754(3) 0.97404(16) 0.61385(15) 0.0504(7) Uani 1 1 d . . . . .
C70 C 1.0060(4) 1.02101(14) 0.57108(14) 0.0485(7) Uani 1 1 d . . . . .
C71 C 0.8661(4) 1.03658(15) 0.58818(15) 0.0543(8) Uani 1 1 d . . . . .
C72 C 0.7978(3) 1.00406(14) 0.64755(15) 0.0480(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F1 2.4213(17) . ?
Ca1 N1 2.389(2) . ?
Ca1 N2 2.414(2) . ?
Ca1 N3 2.437(2) . ?
Ca2 F11 2.4497(16) . ?
Ca2 N2 2.417(2) . ?
Ca2 N3 2.440(2) . ?
Ca2 N4 2.383(2) . ?
Si1 N2 1.722(2) . ?
Si1 C13 1.902(3) . ?
Si1 C14 1.869(3) . ?
Si1 C15 1.853(3) . ?
Si2 N2 1.7274(19) . ?
Si2 C16 1.900(3) . ?
Si2 C17 1.859(3) . ?
Si2 C18 1.870(3) . ?
Si3 N3 1.729(2) . ?
Si3 C19 1.907(3) . ?
Si3 C20 1.868(3) . ?
Si3 C21 1.861(3) . ?
Si4 N3 1.727(2) . ?
Si4 C22 1.898(3) . ?
Si4 C23 1.866(3) . ?
Si4 C24 1.867(3) . ?
F1 C2 1.379(3) . ?
F2 C3 1.344(4) . ?
F3 C4 1.344(3) . ?
F4 C5 1.346(3) . ?
F5 C6 1.353(3) . ?
F6 C8 1.349(3) . ?
F7 C9 1.343(4) . ?
F8 C10 1.340(3) . ?
F9 C11 1.348(3) . ?
F10 C12 1.352(3) . ?
F11 C25 1.383(3) . ?
F12 C26 1.350(3) . ?
F13 C27 1.349(3) . ?
F14 C28 1.351(3) . ?
F15 C29 1.347(3) . ?
F16 C32 1.345(3) . ?
F17 C33 1.337(4) . ?
F18 C34 1.342(3) . ?
F19 C35 1.340(3) . ?
F20 C36 1.347(3) . ?
N1 C1 1.375(3) . ?
N1 C7 1.391(3) . ?
N4 C30 1.375(3) . ?
N4 C31 1.408(3) . ?
C1 C2 1.400(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.368(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.371(5) . ?
C5 C6 1.366(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.372(5) . ?
C11 C12 1.368(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.366(4) . ?
C25 C30 1.399(4) . ?
C26 C27 1.373(4) . ?
C27 C28 1.371(4) . ?
C28 C29 1.380(4) . ?
C29 C30 1.407(4) . ?
C31 C32 1.384(4) . ?
C31 C36 1.392(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.373(4) . ?
C35 C36 1.375(4) . ?
Ca3 F21 2.4380(16) . ?
Ca3 N5 2.388(2) . ?
Ca3 N6 2.404(2) . ?
Ca3 N7 2.431(2) . ?
Ca4 F31 2.4481(18) . ?
Ca4 N6 2.419(2) . ?
Ca4 N7 2.439(2) . ?
Ca4 N8 2.382(2) . ?
Si5 N6 1.733(2) . ?
Si5 C49 1.904(3) . ?
Si5 C50 1.868(3) . ?
Si5 C51 1.858(3) . ?
Si6 N6 1.724(2) . ?
Si6 C52 1.901(3) . ?
Si6 C53 1.846(3) . ?
Si6 C54 1.867(3) . ?
Si7 N7 1.730(2) . ?
Si7 C55 1.902(3) . ?
Si7 C56 1.864(3) . ?
Si7 C57 1.873(3) . ?
Si8 N7 1.726(2) . ?
Si8 C58 1.904(3) . ?
Si8 C59 1.869(3) . ?
Si8 C60 1.869(3) . ?
F21 C38 1.380(3) . ?
F22 C39 1.347(3) . ?
F23 C40 1.349(3) . ?
F24 C41 1.351(3) . ?
F25 C42 1.349(3) . ?
F26 C44 1.342(3) . ?
F27 C45 1.349(4) . ?
F28 C46 1.346(3) . ?
F29 C47 1.341(4) . ?
F30 C48 1.351(3) . ?
F31 C62 1.382(3) . ?
F32 C63 1.342(4) . ?
F33 C64 1.351(3) . ?
F34 C65 1.349(3) . ?
F35 C66 1.343(3) . ?
F36 C68 1.351(3) . ?
F37 C69 1.345(4) . ?
F38 C70 1.335(3) . ?
F39 C71 1.339(4) . ?
F40 C72 1.344(4) . ?
N5 C37 1.366(3) . ?
N5 C43 1.400(3) . ?
N8 C61 1.373(3) . ?
N8 C67 1.399(4) . ?
C37 C38 1.406(4) . ?
C37 C42 1.407(4) . ?
C38 C39 1.369(4) . ?
C39 C40 1.378(4) . ?
C40 C41 1.366(5) . ?
C41 C42 1.380(4) . ?
C43 C44 1.396(4) . ?
C43 C48 1.393(4) . ?
C44 C45 1.376(4) . ?
C45 C46 1.374(5) . ?
C46 C47 1.369(5) . ?
C47 C48 1.380(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.391(4) . ?
C61 C66 1.412(4) . ?
C62 C63 1.369(4) . ?
C63 C64 1.381(4) . ?
C64 C65 1.362(5) . ?
C65 C66 1.383(4) . ?
C67 C68 1.383(4) . ?
C67 C72 1.392(4) . ?
C68 C69 1.378(4) . ?
C69 C70 1.361(4) . ?
C70 C71 1.377(5) . ?
C71 C72 1.381(5) . ?

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
F1 Ca1 N3 85.34(6) . . ?
N1 Ca1 F1 67.38(7) . . ?
N1 Ca1 N2 125.10(7) . . ?
N1 Ca1 N3 146.07(7) . . ?
N2 Ca1 F1 147.50(7) . . ?
N2 Ca1 N3 88.75(7) . . ?
N2 Ca2 F11 146.89(7) . . ?
N2 Ca2 N3 88.62(7) . . ?
N3 Ca2 F11 88.12(6) . . ?
N4 Ca2 F11 67.01(6) . . ?
N4 Ca2 N2 124.79(7) . . ?
N4 Ca2 N3 146.17(8) . . ?
N2 Si1 C13 107.56(12) . . ?
N2 Si1 C14 114.83(12) . . ?
N2 Si1 C15 113.53(13) . . ?
C14 Si1 C13 105.64(14) . . ?
C15 Si1 C13 106.24(14) . . ?
C15 Si1 C14 108.40(16) . . ?
N2 Si2 C16 107.89(11) . . ?
N2 Si2 C17 113.15(13) . . ?
N2 Si2 C18 114.42(12) . . ?
C17 Si2 C16 106.74(15) . . ?
C17 Si2 C18 108.29(15) . . ?
C18 Si2 C16 105.82(15) . . ?
N3 Si3 C19 107.52(12) . . ?
N3 Si3 C20 113.52(13) . . ?
N3 Si3 C21 115.90(13) . . ?
C20 Si3 C19 104.72(15) . . ?
C21 Si3 C19 106.06(14) . . ?
C21 Si3 C20 108.27(15) . . ?
N3 Si4 C22 107.79(11) . . ?
N3 Si4 C23 115.32(12) . . ?
N3 Si4 C24 114.84(13) . . ?
C23 Si4 C22 105.05(14) . . ?
C23 Si4 C24 107.54(15) . . ?
C24 Si4 C22 105.39(16) . . ?
C2 F1 Ca1 118.55(16) . . ?
C25 F11 Ca2 118.20(14) . . ?
C1 N1 Ca1 119.08(17) . . ?
C1 N1 C7 119.4(2) . . ?
C7 N1 Ca1 117.25(16) . . ?
Ca1 N2 Ca2 91.86(7) . . ?
Si1 N2 Ca1 123.91(10) . . ?
Si1 N2 Ca2 96.80(9) . . ?
Si1 N2 Si2 120.80(12) . . ?
Si2 N2 Ca1 97.50(9) . . ?
Si2 N2 Ca2 124.56(11) . . ?
Ca1 N3 Ca2 90.77(7) . . ?
Si3 N3 Ca1 125.93(10) . . ?
Si3 N3 Ca2 95.81(9) . . ?
Si4 N3 Ca1 96.52(9) . . ?
Si4 N3 Ca2 125.89(11) . . ?
Si4 N3 Si3 120.79(12) . . ?
C30 N4 Ca2 119.97(15) . . ?
C30 N4 C31 118.4(2) . . ?
C31 N4 Ca2 118.20(16) . . ?
N1 C1 C2 118.1(2) . . ?
N1 C1 C6 129.4(3) . . ?
C2 C1 C6 112.4(2) . . ?
F1 C2 C1 116.7(2) . . ?
C3 C2 F1 117.9(3) . . ?
C3 C2 C1 125.4(3) . . ?
F2 C3 C2 120.0(3) . . ?
F2 C3 C4 120.7(3) . . ?
C2 C3 C4 119.3(3) . . ?
F3 C4 C3 120.7(3) . . ?
F3 C4 C5 121.3(3) . . ?
C5 C4 C3 118.1(3) . . ?
F4 C5 C4 118.8(3) . . ?
F4 C5 C6 119.6(3) . . ?
C6 C5 C4 121.6(3) . . ?
F5 C6 C1 119.1(2) . . ?
F5 C6 C5 117.7(3) . . ?
C5 C6 C1 123.1(3) . . ?
N1 C7 C12 125.1(2) . . ?
C8 C7 N1 120.3(2) . . ?
C8 C7 C12 114.2(3) . . ?
F6 C8 C7 118.1(2) . . ?
F6 C8 C9 118.4(3) . . ?
C9 C8 C7 123.5(3) . . ?
F7 C9 C8 120.0(3) . . ?
F7 C9 C10 120.0(3) . . ?
C8 C9 C10 120.0(3) . . ?
F8 C10 C9 120.8(3) . . ?
F8 C10 C11 120.5(3) . . ?
C11 C10 C9 118.7(3) . . ?
F9 C11 C10 119.8(3) . . ?
F9 C11 C12 119.8(3) . . ?
C12 C11 C10 120.4(3) . . ?
F10 C12 C7 118.7(3) . . ?
F10 C12 C11 118.1(2) . . ?
C11 C12 C7 123.2(3) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F11 C25 C30 116.5(2) . . ?
C26 C25 F11 117.8(2) . . ?
C26 C25 C30 125.7(3) . . ?
F12 C26 C25 120.3(3) . . ?
F12 C26 C27 120.4(2) . . ?
C25 C26 C27 119.3(2) . . ?
F13 C27 C26 120.7(3) . . ?
F13 C27 C28 121.0(3) . . ?
C28 C27 C26 118.3(2) . . ?
F14 C28 C27 119.7(3) . . ?
F14 C28 C29 118.8(3) . . ?
C27 C28 C29 121.4(3) . . ?
F15 C29 C28 117.5(2) . . ?
F15 C29 C30 119.8(2) . . ?
C28 C29 C30 122.7(2) . . ?
N4 C30 C25 118.3(2) . . ?
N4 C30 C29 129.0(2) . . ?
C25 C30 C29 112.5(2) . . ?
C32 C31 N4 124.8(2) . . ?
C32 C31 C36 115.0(2) . . ?
C36 C31 N4 119.9(2) . . ?
F16 C32 C31 118.2(2) . . ?
F16 C32 C33 118.7(3) . . ?
C33 C32 C31 123.1(3) . . ?
F17 C33 C32 120.6(3) . . ?
F17 C33 C34 119.2(3) . . ?
C32 C33 C34 120.1(3) . . ?
F18 C34 C33 120.8(3) . . ?
F18 C34 C35 120.3(3) . . ?
C35 C34 C33 118.8(3) . . ?
F19 C35 C34 119.8(3) . . ?
F19 C35 C36 120.3(3) . . ?
C34 C35 C36 119.9(3) . . ?
F20 C36 C31 118.8(2) . . ?
F20 C36 C35 118.2(2) . . ?
C35 C36 C31 123.0(3) . . ?
N5 Ca3 F21 67.06(6) . . ?
N5 Ca3 N6 125.44(7) . . ?
N5 Ca3 N7 145.49(8) . . ?
N6 Ca3 F21 147.66(7) . . ?
N6 Ca3 N7 88.97(7) . . ?
N7 Ca3 F21 85.37(6) . . ?
N6 Ca4 F31 147.78(7) . . ?
N6 Ca4 N7 88.44(7) . . ?
N7 Ca4 F31 87.70(7) . . ?
N8 Ca4 F31 66.91(7) . . ?
N8 Ca4 N6 124.92(8) . . ?
N8 Ca4 N7 146.26(8) . . ?
N6 Si5 C49 107.35(12) . . ?
N6 Si5 C50 114.77(13) . . ?
N6 Si5 C51 113.68(13) . . ?
C50 Si5 C49 105.76(15) . . ?
C51 Si5 C49 106.38(15) . . ?
C51 Si5 C50 108.28(15) . . ?
N6 Si6 C52 107.34(12) . . ?
N6 Si6 C53 113.94(14) . . ?
N6 Si6 C54 114.51(12) . . ?
C53 Si6 C52 106.53(14) . . ?
C53 Si6 C54 107.90(16) . . ?
C54 Si6 C52 106.04(14) . . ?
N7 Si7 C55 107.78(12) . . ?
N7 Si7 C56 113.43(14) . . ?
N7 Si7 C57 116.14(12) . . ?
C56 Si7 C55 104.84(16) . . ?
C56 Si7 C57 108.00(15) . . ?
C57 Si7 C55 105.77(16) . . ?
N7 Si8 C58 107.70(12) . . ?
N7 Si8 C59 114.62(14) . . ?
N7 Si8 C60 115.46(13) . . ?
C59 Si8 C58 104.90(15) . . ?
C59 Si8 C60 107.94(16) . . ?
C60 Si8 C58 105.29(15) . . ?
C38 F21 Ca3 118.47(14) . . ?
C62 F31 Ca4 118.15(16) . . ?
C37 N5 Ca3 119.74(15) . . ?
C37 N5 C43 119.4(2) . . ?
C43 N5 Ca3 116.77(16) . . ?
Ca3 N6 Ca4 91.86(7) . . ?
Si5 N6 Ca3 124.42(11) . . ?
Si5 N6 Ca4 96.44(9) . . ?
Si6 N6 Ca3 98.14(9) . . ?
Si6 N6 Ca4 124.69(10) . . ?
Si6 N6 Si5 120.12(12) . . ?
Ca3 N7 Ca4 90.72(7) . . ?
Si7 N7 Ca3 126.40(11) . . ?
Si7 N7 Ca4 95.89(9) . . ?
Si8 N7 Ca3 96.70(9) . . ?
Si8 N7 Ca4 126.25(11) . . ?
Si8 N7 Si7 120.06(12) . . ?
C61 N8 Ca4 119.89(18) . . ?
C61 N8 C67 119.2(2) . . ?
C67 N8 Ca4 118.15(17) . . ?
N5 C37 C38 118.3(2) . . ?
N5 C37 C42 129.1(2) . . ?
C38 C37 C42 112.5(2) . . ?
F21 C38 C37 116.4(2) . . ?
C39 C38 F21 118.0(2) . . ?
C39 C38 C37 125.7(3) . . ?
F22 C39 C38 120.2(3) . . ?
F22 C39 C40 120.8(3) . . ?
C38 C39 C40 119.1(3) . . ?
F23 C40 C39 120.5(3) . . ?
F23 C40 C41 121.1(3) . . ?
C41 C40 C39 118.4(3) . . ?
F24 C41 C40 119.2(3) . . ?
F24 C41 C42 119.1(3) . . ?
C40 C41 C42 121.7(3) . . ?
F25 C42 C37 119.6(2) . . ?
F25 C42 C41 117.8(2) . . ?
C41 C42 C37 122.6(3) . . ?
C44 C43 N5 124.8(2) . . ?
C48 C43 N5 120.2(2) . . ?
C48 C43 C44 114.6(2) . . ?
F26 C44 C43 119.3(2) . . ?
F26 C44 C45 118.2(3) . . ?
C45 C44 C43 122.5(3) . . ?
F27 C45 C44 119.5(3) . . ?
F27 C45 C46 119.7(3) . . ?
C46 C45 C44 120.8(3) . . ?
F28 C46 C45 120.4(3) . . ?
F28 C46 C47 120.8(3) . . ?
C47 C46 C45 118.7(3) . . ?
F29 C47 C46 120.2(3) . . ?
F29 C47 C48 120.0(3) . . ?
C46 C47 C48 119.9(3) . . ?
F30 C48 C43 118.3(2) . . ?
F30 C48 C47 118.3(3) . . ?
C47 C48 C43 123.5(3) . . ?
Si5 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
Si5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si6 C52 H52A 109.5 . . ?
Si6 C52 H52B 109.5 . . ?
Si6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C53 H53A 109.5 . . ?
Si6 C53 H53B 109.5 . . ?
Si6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si7 C55 H55A 109.5 . . ?
Si7 C55 H55B 109.5 . . ?
Si7 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si7 C56 H56A 109.5 . . ?
Si7 C56 H56B 109.5 . . ?
Si7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si7 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
Si7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si8 C58 H58A 109.5 . . ?
Si8 C58 H58B 109.5 . . ?
Si8 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N8 C61 C62 118.5(2) . . ?
N8 C61 C66 128.6(3) . . ?
C62 C61 C66 112.9(3) . . ?
F31 C62 C61 116.6(2) . . ?
C63 C62 F31 117.5(3) . . ?
C63 C62 C61 125.9(3) . . ?
F32 C63 C62 120.4(3) . . ?
F32 C63 C64 120.9(3) . . ?
C62 C63 C64 118.7(3) . . ?
F33 C64 C63 120.3(3) . . ?
F33 C64 C65 121.0(3) . . ?
C65 C64 C63 118.7(3) . . ?
F34 C65 C64 119.6(3) . . ?
F34 C65 C66 118.7(3) . . ?
C64 C65 C66 121.6(3) . . ?
F35 C66 C61 120.1(3) . . ?
F35 C66 C65 117.6(2) . . ?
C65 C66 C61 122.2(3) . . ?
C68 C67 N8 120.8(3) . . ?
C68 C67 C72 114.4(3) . . ?
C72 C67 N8 124.5(3) . . ?
F36 C68 C67 118.4(3) . . ?
F36 C68 C69 118.1(3) . . ?
C69 C68 C67 123.5(3) . . ?
F37 C69 C68 119.8(3) . . ?
F37 C69 C70 120.0(3) . . ?
C70 C69 C68 120.3(3) . . ?
F38 C70 C69 121.0(3) . . ?
F38 C70 C71 120.2(3) . . ?
C69 C70 C71 118.8(3) . . ?
F39 C71 C70 120.1(3) . . ?
F39 C71 C72 119.9(3) . . ?
C70 C71 C72 120.0(3) . . ?
F40 C72 C67 118.6(3) . . ?
F40 C72 C71 118.4(3) . . ?
C71 C72 C67 123.0(3) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 F1 C2 C1 1.7(3) . . . . ?
Ca1 F1 C2 C3 -177.4(2) . . . . ?
Ca1 N1 C1 C2 -3.8(3) . . . . ?
Ca1 N1 C1 C6 179.8(2) . . . . ?
Ca1 N1 C7 C8 65.2(3) . . . . ?
Ca1 N1 C7 C12 -107.5(3) . . . . ?
Ca2 F11 C25 C26 179.4(2) . . . . ?
Ca2 F11 C25 C30 -1.9(3) . . . . ?
Ca2 N4 C30 C25 -1.7(3) . . . . ?
Ca2 N4 C30 C29 -177.2(2) . . . . ?
Ca2 N4 C31 C32 -105.3(3) . . . . ?
Ca2 N4 C31 C36 68.0(3) . . . . ?
F1 C2 C3 F2 0.7(4) . . . . ?
F1 C2 C3 C4 179.5(3) . . . . ?
F2 C3 C4 F3 0.7(5) . . . . ?
F2 C3 C4 C5 -179.2(3) . . . . ?
F3 C4 C5 F4 -3.6(5) . . . . ?
F3 C4 C5 C6 177.9(3) . . . . ?
F4 C5 C6 F5 0.0(4) . . . . ?
F4 C5 C6 C1 -178.6(2) . . . . ?
F6 C8 C9 F7 -0.3(4) . . . . ?
F6 C8 C9 C10 179.7(3) . . . . ?
F7 C9 C10 F8 -1.5(5) . . . . ?
F7 C9 C10 C11 178.7(3) . . . . ?
F8 C10 C11 F9 0.2(5) . . . . ?
F8 C10 C11 C12 -177.8(3) . . . . ?
F9 C11 C12 F10 -1.5(4) . . . . ?
F9 C11 C12 C7 -179.2(3) . . . . ?
F11 C25 C26 F12 1.3(4) . . . . ?
F11 C25 C26 C27 -179.5(3) . . . . ?
F11 C25 C30 N4 2.3(4) . . . . ?
F11 C25 C30 C29 178.5(2) . . . . ?
F12 C26 C27 F13 -1.1(5) . . . . ?
F12 C26 C27 C28 179.3(3) . . . . ?
F13 C27 C28 F14 -2.9(5) . . . . ?
F13 C27 C28 C29 179.5(3) . . . . ?
F14 C28 C29 F15 0.8(4) . . . . ?
F14 C28 C29 C30 -177.9(3) . . . . ?
F15 C29 C30 N4 -1.0(4) . . . . ?
F15 C29 C30 C25 -176.7(2) . . . . ?
F16 C32 C33 F17 -1.3(5) . . . . ?
F16 C32 C33 C34 177.6(3) . . . . ?
F17 C33 C34 F18 0.3(5) . . . . ?
F17 C33 C34 C35 179.6(3) . . . . ?
F18 C34 C35 F19 -1.0(5) . . . . ?
F18 C34 C35 C36 178.9(3) . . . . ?
F19 C35 C36 F20 0.0(5) . . . . ?
F19 C35 C36 C31 179.3(3) . . . . ?
N1 C1 C2 F1 1.4(4) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
N1 C1 C6 F5 0.4(4) . . . . ?
N1 C1 C6 C5 179.0(3) . . . . ?
N1 C7 C8 F6 7.7(4) . . . . ?
N1 C7 C8 C9 -172.4(3) . . . . ?
N1 C7 C12 F10 -4.9(4) . . . . ?
N1 C7 C12 C11 172.7(3) . . . . ?
N4 C31 C32 F16 -4.9(5) . . . . ?
N4 C31 C32 C33 172.9(3) . . . . ?
N4 C31 C36 F20 6.4(4) . . . . ?
N4 C31 C36 C35 -172.9(3) . . . . ?
C1 N1 C7 C8 -138.1(3) . . . . ?
C1 N1 C7 C12 49.2(4) . . . . ?
C1 C2 C3 F2 -178.3(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C1 C6 F5 -176.2(2) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
C2 C3 C4 F3 -178.1(3) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C3 C4 C5 F4 176.3(3) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 F5 178.4(3) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C6 C1 C2 F1 178.4(2) . . . . ?
C6 C1 C2 C3 -2.6(4) . . . . ?
C7 N1 C1 C2 -160.1(2) . . . . ?
C7 N1 C1 C6 23.5(4) . . . . ?
C7 C8 C9 F7 179.8(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C7 C12 F10 -178.0(2) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C9 C10 F8 178.5(3) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C9 C10 C11 F9 180.0(3) . . . . ?
C9 C10 C11 C12 2.0(5) . . . . ?
C10 C11 C12 F10 176.5(3) . . . . ?
C10 C11 C12 C7 -1.2(5) . . . . ?
C12 C7 C8 F6 -178.9(2) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C13 Si1 N2 Ca1 -75.37(16) . . . . ?
C13 Si1 N2 Ca2 21.50(13) . . . . ?
C13 Si1 N2 Si2 158.90(15) . . . . ?
C14 Si1 N2 Ca1 167.37(14) . . . . ?
C14 Si1 N2 Ca2 -95.76(13) . . . . ?
C14 Si1 N2 Si2 41.64(19) . . . . ?
C15 Si1 N2 Ca1 41.87(17) . . . . ?
C15 Si1 N2 Ca2 138.74(12) . . . . ?
C15 Si1 N2 Si2 -83.86(17) . . . . ?
C16 Si2 N2 Ca1 20.84(14) . . . . ?
C16 Si2 N2 Ca2 -76.66(16) . . . . ?
C16 Si2 N2 Si1 158.04(15) . . . . ?
C17 Si2 N2 Ca1 138.70(13) . . . . ?
C17 Si2 N2 Ca2 41.20(18) . . . . ?
C17 Si2 N2 Si1 -84.11(18) . . . . ?
C18 Si2 N2 Ca1 -96.62(14) . . . . ?
C18 Si2 N2 Ca2 165.88(14) . . . . ?
C18 Si2 N2 Si1 40.57(19) . . . . ?
C19 Si3 N3 Ca1 -70.17(16) . . . . ?
C19 Si3 N3 Ca2 25.02(13) . . . . ?
C19 Si3 N3 Si4 163.31(15) . . . . ?
C20 Si3 N3 Ca1 174.49(14) . . . . ?
C20 Si3 N3 Ca2 -90.32(13) . . . . ?
C20 Si3 N3 Si4 47.98(19) . . . . ?
C21 Si3 N3 Ca1 48.24(18) . . . . ?
C21 Si3 N3 Ca2 143.43(12) . . . . ?
C21 Si3 N3 Si4 -78.27(18) . . . . ?
C22 Si4 N3 Ca1 18.83(14) . . . . ?
C22 Si4 N3 Ca2 -76.87(16) . . . . ?
C22 Si4 N3 Si3 157.91(15) . . . . ?
C23 Si4 N3 Ca1 135.81(13) . . . . ?
C23 Si4 N3 Ca2 40.11(19) . . . . ?
C23 Si4 N3 Si3 -85.11(18) . . . . ?
C24 Si4 N3 Ca1 -98.28(15) . . . . ?
C24 Si4 N3 Ca2 166.02(16) . . . . ?
C24 Si4 N3 Si3 40.8(2) . . . . ?
C25 C26 C27 F13 179.7(3) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C25 C30 N4 -179.1(3) . . . . ?
C26 C25 C30 C29 -2.9(4) . . . . ?
C26 C27 C28 F14 176.7(3) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 F15 178.5(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 N4 177.7(3) . . . . ?
C28 C29 C30 C25 1.9(4) . . . . ?
C30 N4 C31 C32 53.9(4) . . . . ?
C30 N4 C31 C36 -132.8(3) . . . . ?
C30 C25 C26 F12 -177.3(3) . . . . ?
C30 C25 C26 C27 1.9(5) . . . . ?
C31 N4 C30 C25 -160.5(2) . . . . ?
C31 N4 C30 C29 24.0(4) . . . . ?
C31 C32 C33 F17 -179.0(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C31 C36 F20 -179.7(3) . . . . ?
C32 C31 C36 C35 1.0(4) . . . . ?
C32 C33 C34 F18 -178.5(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 F19 179.8(3) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 F20 -179.8(3) . . . . ?
C34 C35 C36 C31 -0.5(5) . . . . ?
C36 C31 C32 F16 -178.4(3) . . . . ?
C36 C31 C32 C33 -0.7(5) . . . . ?
Ca3 F21 C38 C37 0.1(3) . . . . ?
Ca3 F21 C38 C39 179.1(2) . . . . ?
Ca3 N5 C37 C38 3.8(3) . . . . ?
Ca3 N5 C37 C42 179.5(2) . . . . ?
Ca3 N5 C43 C44 108.2(3) . . . . ?
Ca3 N5 C43 C48 -64.1(3) . . . . ?
Ca4 F31 C62 C61 1.2(3) . . . . ?
Ca4 F31 C62 C63 -179.57(19) . . . . ?
Ca4 N8 C61 C62 1.7(3) . . . . ?
Ca4 N8 C61 C66 178.2(2) . . . . ?
Ca4 N8 C67 C68 -67.2(3) . . . . ?
Ca4 N8 C67 C72 106.0(3) . . . . ?
F21 C38 C39 F22 -0.6(4) . . . . ?
F21 C38 C39 C40 -179.1(3) . . . . ?
F22 C39 C40 F23 1.7(5) . . . . ?
F22 C39 C40 C41 179.8(3) . . . . ?
F23 C40 C41 F24 1.6(5) . . . . ?
F23 C40 C41 C42 179.4(3) . . . . ?
F24 C41 C42 F25 -0.2(4) . . . . ?
F24 C41 C42 C37 178.7(3) . . . . ?
F26 C44 C45 F27 1.4(4) . . . . ?
F26 C44 C45 C46 -176.6(3) . . . . ?
F27 C45 C46 F28 0.0(5) . . . . ?
F27 C45 C46 C47 -179.8(3) . . . . ?
F28 C46 C47 F29 1.8(5) . . . . ?
F28 C46 C47 C48 -178.5(3) . . . . ?
F29 C47 C48 F30 0.0(4) . . . . ?
F29 C47 C48 C43 179.5(3) . . . . ?
F31 C62 C63 F32 -0.6(4) . . . . ?
F31 C62 C63 C64 180.0(3) . . . . ?
F32 C63 C64 F33 0.1(5) . . . . ?
F32 C63 C64 C65 180.0(3) . . . . ?
F33 C64 C65 F34 3.1(5) . . . . ?
F33 C64 C65 C66 -179.3(3) . . . . ?
F34 C65 C66 F35 0.2(4) . . . . ?
F34 C65 C66 C61 178.0(2) . . . . ?
F36 C68 C69 F37 -0.1(5) . . . . ?
F36 C68 C69 C70 179.5(3) . . . . ?
F37 C69 C70 F38 0.7(5) . . . . ?
F37 C69 C70 C71 -179.4(3) . . . . ?
F38 C70 C71 F39 0.1(5) . . . . ?
F38 C70 C71 C72 178.8(3) . . . . ?
F39 C71 C72 F40 0.8(5) . . . . ?
F39 C71 C72 C67 178.9(3) . . . . ?
N5 C37 C38 F21 -2.5(4) . . . . ?
N5 C37 C38 C39 178.5(3) . . . . ?
N5 C37 C42 F25 0.6(4) . . . . ?
N5 C37 C42 C41 -178.3(3) . . . . ?
N5 C43 C44 F26 5.0(4) . . . . ?
N5 C43 C44 C45 -172.8(3) . . . . ?
N5 C43 C48 F30 -7.9(4) . . . . ?
N5 C43 C48 C47 172.6(3) . . . . ?
N8 C61 C62 F31 -1.9(4) . . . . ?
N8 C61 C62 C63 179.0(3) . . . . ?
N8 C61 C66 F35 -0.6(4) . . . . ?
N8 C61 C66 C65 -178.3(3) . . . . ?
N8 C67 C68 F36 -6.4(4) . . . . ?
N8 C67 C68 C69 173.1(3) . . . . ?
N8 C67 C72 F40 5.2(5) . . . . ?
N8 C67 C72 C71 -172.9(3) . . . . ?
C37 N5 C43 C44 -49.1(4) . . . . ?
C37 N5 C43 C48 138.5(3) . . . . ?
C37 C38 C39 F22 178.3(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 F25 176.5(2) . . . . ?
C38 C37 C42 C41 -2.5(4) . . . . ?
C38 C39 C40 F23 -179.7(3) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 F24 -176.5(3) . . . . ?
C39 C40 C41 C42 1.3(5) . . . . ?
C40 C41 C42 F25 -178.1(3) . . . . ?
C40 C41 C42 C37 0.8(5) . . . . ?
C42 C37 C38 F21 -178.9(2) . . . . ?
C42 C37 C38 C39 2.2(4) . . . . ?
C43 N5 C37 C38 160.5(2) . . . . ?
C43 N5 C37 C42 -23.9(4) . . . . ?
C43 C44 C45 F27 179.2(3) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
C44 C43 C48 F30 179.0(2) . . . . ?
C44 C43 C48 C47 -0.5(4) . . . . ?
C44 C45 C46 F28 178.0(3) . . . . ?
C44 C45 C46 C47 -1.8(5) . . . . ?
C45 C46 C47 F29 -178.3(3) . . . . ?
C45 C46 C47 C48 1.3(5) . . . . ?
C46 C47 C48 F30 -179.6(3) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C48 C43 C44 F26 177.7(3) . . . . ?
C48 C43 C44 C45 -0.1(4) . . . . ?
C49 Si5 N6 Ca3 75.05(16) . . . . ?
C49 Si5 N6 Ca4 -21.67(14) . . . . ?
C49 Si5 N6 Si6 -158.36(15) . . . . ?
C50 Si5 N6 Ca3 -167.72(14) . . . . ?
C50 Si5 N6 Ca4 95.56(14) . . . . ?
C50 Si5 N6 Si6 -41.14(19) . . . . ?
C51 Si5 N6 Ca3 -42.31(19) . . . . ?
C51 Si5 N6 Ca4 -139.03(13) . . . . ?
C51 Si5 N6 Si6 84.28(18) . . . . ?
C52 Si6 N6 Ca3 -21.25(13) . . . . ?
C52 Si6 N6 Ca4 76.74(16) . . . . ?
C52 Si6 N6 Si5 -159.25(14) . . . . ?
C53 Si6 N6 Ca3 -138.95(12) . . . . ?
C53 Si6 N6 Ca4 -40.96(18) . . . . ?
C53 Si6 N6 Si5 83.05(17) . . . . ?
C54 Si6 N6 Ca3 96.17(13) . . . . ?
C54 Si6 N6 Ca4 -165.84(14) . . . . ?
C54 Si6 N6 Si5 -41.83(19) . . . . ?
C55 Si7 N7 Ca3 70.32(17) . . . . ?
C55 Si7 N7 Ca4 -24.95(15) . . . . ?
C55 Si7 N7 Si8 -163.24(16) . . . . ?
C56 Si7 N7 Ca3 -174.08(15) . . . . ?
C56 Si7 N7 Ca4 90.66(14) . . . . ?
C56 Si7 N7 Si8 -47.63(19) . . . . ?
C57 Si7 N7 Ca3 -48.1(2) . . . . ?
C57 Si7 N7 Ca4 -143.33(14) . . . . ?
C57 Si7 N7 Si8 78.38(19) . . . . ?
C58 Si8 N7 Ca3 -20.31(14) . . . . ?
C58 Si8 N7 Ca4 75.53(16) . . . . ?
C58 Si8 N7 Si7 -159.62(15) . . . . ?
C59 Si8 N7 Ca3 96.00(14) . . . . ?
C59 Si8 N7 Ca4 -168.16(14) . . . . ?
C59 Si8 N7 Si7 -43.32(19) . . . . ?
C60 Si8 N7 Ca3 -137.60(13) . . . . ?
C60 Si8 N7 Ca4 -41.76(18) . . . . ?
C60 Si8 N7 Si7 83.09(18) . . . . ?
C61 N8 C67 C68 131.7(3) . . . . ?
C61 N8 C67 C72 -55.1(4) . . . . ?
C61 C62 C63 F32 178.5(3) . . . . ?
C61 C62 C63 C64 -0.9(5) . . . . ?
C62 C61 C66 F35 176.0(2) . . . . ?
C62 C61 C66 C65 -1.6(4) . . . . ?
C62 C63 C64 F33 179.6(3) . . . . ?
C62 C63 C64 C65 -0.6(4) . . . . ?
C63 C64 C65 F34 -176.8(3) . . . . ?
C63 C64 C65 C66 0.9(5) . . . . ?
C64 C65 C66 F35 -177.4(3) . . . . ?
C64 C65 C66 C61 0.3(4) . . . . ?
C66 C61 C62 F31 -178.9(2) . . . . ?
C66 C61 C62 C63 2.0(4) . . . . ?
C67 N8 C61 C62 162.5(2) . . . . ?
C67 N8 C61 C66 -21.0(4) . . . . ?
C67 C68 C69 F37 -179.6(3) . . . . ?
C67 C68 C69 C70 -0.1(5) . . . . ?
C68 C67 C72 F40 178.7(3) . . . . ?
C68 C67 C72 C71 0.7(5) . . . . ?
C68 C69 C70 F38 -178.8(3) . . . . ?
C68 C69 C70 C71 1.0(5) . . . . ?
C69 C70 C71 F39 -179.8(3) . . . . ?
C69 C70 C71 C72 -1.1(5) . . . . ?
C70 C71 C72 F40 -177.9(3) . . . . ?
C70 C71 C72 C67 0.2(5) . . . . ?
C72 C67 C68 F36 179.7(3) . . . . ?
C72 C67 C68 C69 -0.7(4) . . . . ?

_olex2_date_sample_data_collection 2018-09-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.246
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj170503a
_database_code_depnum_ccdc_archive 'CCDC 1905404'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 F20 Mg2 N4 Si4'
_chemical_formula_sum            'C36 H36 F20 Mg2 N4 Si4'
_chemical_formula_weight         1065.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg Si F'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   11.7023(3)
_cell_length_b                   15.6263(3)
_cell_length_c                   13.0643(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.787(3)
_cell_angle_gamma                90
_cell_volume                     2218.34(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.3990
_cell_measurement_theta_min      4.5950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 -6 0.0794
3 7 -6 0.0605
1 9 3 0.1050
-2 2 8 0.0865
-2 -9 3 0.0820
7 1 1 0.1001
-6 7 3 0.0725
2 -9 -4 0.0735
-1 -8 -4 0.0848
7 1 -5 0.0745
6 -3 -6 0.0647
2 -8 -5 0.0676
-7 1 6 0.0769
-5 -3 8 0.0821
2 9 2 0.0993
5 5 -7 0.0616
0 5 -7 0.0828
0 9 -4 0.0577
0 10 -2 0.0691
0 2 8 0.0917
0 -9 3 0.0889
0 -10 0 0.0790
4 1 5 0.1008
3 -9 0 0.0970
-3 9 0 0.0659
7 1 -2 0.0881
6 -6 -4 0.0812
6 2 -7 0.0590
2 -6 -7 0.0667
6 5 -5 0.0754
0 9 -3 0.0578
-2 8 -3 0.0695
-2 9 -2 0.0588
-7 4 4 0.0737
-3 -8 -2 0.1037
7 -4 -5 0.0708
8 0 -4 0.0782

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.147
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0071 -6.9954 -6.0079 0.0036 -0.3184 -0.9781
2.9958 6.9915 -6.0036 -0.2725 -0.9086 0.3109
0.9920 8.9924 3.0057 -0.0861 -0.0778 0.9899
-2.0036 2.0004 8.0084 0.1978 0.7213 0.6156
-1.9934 -8.9901 2.9998 0.1530 0.7057 -0.6408
6.9992 1.0048 0.9985 -0.9490 0.2622 0.3665
-6.0067 6.9893 3.0077 0.8422 -0.1823 0.6014
2.0084 -8.9906 -4.0078 -0.3082 0.0546 -0.9600
-0.9926 -7.9940 -4.0062 0.1068 -0.0799 -0.9679
7.0006 1.0017 -5.0067 -0.8805 -0.3943 -0.0137
6.0041 -2.9952 -6.0087 -0.7709 -0.3392 -0.4499
2.0078 -7.9922 -5.0082 -0.2876 -0.1031 -0.9379
-7.0025 0.9967 6.0083 0.8877 0.4071 0.2479
-4.9996 -2.9964 8.0077 0.5573 0.8767 0.0952
1.9922 8.9926 2.0045 -0.2100 -0.1585 0.9576
4.9977 4.9947 -7.0060 -0.5502 -0.8639 0.1390
-0.0025 4.9909 -7.0040 0.1261 -1.0076 -0.0165
-0.0065 8.9880 -3.9999 0.1290 -0.8726 0.5152
-0.0077 9.9879 -1.9978 0.1154 -0.7020 0.7274
-0.0035 2.0019 8.0076 -0.0727 0.7788 0.6778
0.0067 -8.9885 2.9990 -0.1176 0.7631 -0.5786
0.0082 -9.9890 -0.0039 -0.0926 0.4832 -0.8541
3.9982 1.0045 5.0031 -0.5888 0.6138 0.5267
3.0075 -8.9878 -0.0047 -0.4891 0.5210 -0.6754
-3.0075 8.9878 0.0047 0.4891 -0.5210 0.6754
6.9999 1.0032 -2.0041 -0.9148 -0.0660 0.1764
6.0061 -5.9909 -4.0082 -0.8215 0.0246 -0.5794
6.0002 1.9988 -7.0076 -0.7132 -0.6902 -0.0862
2.0066 -5.9955 -7.0092 -0.2462 -0.4186 -0.8939
5.9973 4.9965 -5.0047 -0.7082 -0.6163 0.2968
-0.0067 8.9885 -2.9990 0.1176 -0.7631 0.5786
-2.0059 7.9881 -2.9986 0.3788 -0.7723 0.4310
-2.0070 8.9875 -1.9974 0.3767 -0.7112 0.5798
-7.0045 3.9923 4.0078 0.9382 0.0433 0.3774
-2.9931 -7.9945 -2.0037 0.3545 0.0815 -0.9033
7.0047 -3.9928 -5.0086 -0.9268 -0.1527 -0.4408
8.0012 0.0040 -4.0066 -1.0365 -0.2078 -0.0047

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7362
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.095
_diffrn_reflns_theta_min         4.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  29.00   1.00    1.00    --  -41.33  57.00  60.00   96
  2  ω     46.00  97.00   1.00    1.00    --   41.33-125.00-120.00   51
  3  ω     24.00 105.00   1.00    1.50    --  106.54 -94.00-120.00   81
  4  ω     40.00 135.00   1.00    1.50    --  106.54 -30.00-180.00   95
  5  ω     85.00 152.00   1.00    1.50    --  106.54  45.00-150.00   67
  6  ω     33.00 149.00   1.00    1.50    --  106.54 -15.00   0.00  116
  7  ω   -116.00 -30.00   1.00    1.00    --  -41.33 -38.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1352672000
_diffrn_orient_matrix_UB_12      0.0091636000
_diffrn_orient_matrix_UB_13      -0.0114308000
_diffrn_orient_matrix_UB_21      0.0288126000
_diffrn_orient_matrix_UB_22      -0.0483889000
_diffrn_orient_matrix_UB_23      0.1093664000
_diffrn_orient_matrix_UB_31      0.0310583000
_diffrn_orient_matrix_UB_32      0.0855055000
_diffrn_orient_matrix_UB_33      0.0632798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3588
_reflns_number_total             4040
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.038
_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)+(0.0611P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si -0.02442(5) 0.51704(4) 0.26567(4) 0.02696(15) Uani 1 1 d . . . . .
Si1 Si 0.07529(5) 0.65829(3) 0.41634(4) 0.02544(15) Uani 1 1 d . . . . .
Mg1 Mg 0.12108(6) 0.47185(4) 0.53111(5) 0.02168(16) Uani 1 1 d . . . . .
F1 F 0.10807(10) 0.35427(7) 0.44776(9) 0.0263(3) Uani 1 1 d . . . . .
F10 F 0.42653(11) 0.56977(8) 0.53675(9) 0.0325(3) Uani 1 1 d . . . . .
F5 F 0.53871(10) 0.34575(8) 0.64784(10) 0.0301(3) Uani 1 1 d . . . . .
F2 F 0.11939(12) 0.19814(8) 0.36703(10) 0.0365(3) Uani 1 1 d . . . . .
F8 F 0.69991(11) 0.59894(8) 0.90291(10) 0.0391(3) Uani 1 1 d . . . . .
F6 F 0.39155(11) 0.38829(8) 0.81186(10) 0.0353(3) Uani 1 1 d . . . . .
F4 F 0.54697(12) 0.19181(8) 0.56728(11) 0.0390(3) Uani 1 1 d . . . . .
F9 F 0.61718(12) 0.65014(8) 0.68881(11) 0.0388(3) Uani 1 1 d . . . . .
F7 F 0.58890(11) 0.46628(9) 0.96357(10) 0.0376(3) Uani 1 1 d . . . . .
F3 F 0.34036(13) 0.11129(8) 0.42948(11) 0.0410(3) Uani 1 1 d . . . . .
N1 N 0.29975(14) 0.43600(10) 0.58916(13) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.01507(14) 0.55283(10) 0.40327(13) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.40124(17) 0.47723(12) 0.66970(16) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.32116(17) 0.35646(12) 0.55372(15) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.22080(17) 0.31282(12) 0.47916(16) 0.0239(4) Uani 1 1 d . . . . .
C6 C 0.43194(18) 0.31118(13) 0.58024(16) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.46205(18) 0.54435(13) 0.64244(16) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.22318(19) 0.23305(13) 0.43600(16) 0.0281(4) Uani 1 1 d . . . . .
C8 C 0.44551(18) 0.45366(13) 0.78042(17) 0.0261(4) Uani 1 1 d . . . . .
C4 C 0.3338(2) 0.19066(13) 0.46708(17) 0.0304(5) Uani 1 1 d . . . . .
C10 C 0.60365(18) 0.55925(13) 0.82798(17) 0.0289(4) Uani 1 1 d . . . . .
C9 C 0.54587(18) 0.49283(14) 0.85870(16) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.56140(18) 0.58540(13) 0.71948(17) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.43771(19) 0.23096(14) 0.53816(17) 0.0296(4) Uani 1 1 d . . . . .
C13 C -0.0498(2) 0.74137(13) 0.36576(19) 0.0333(5) Uani 1 1 d . . . . .
H13A H -0.0493 0.7668 0.2974 0.050 Uiso 1 1 calc GR . . . .
H13B H -0.0353 0.7861 0.4218 0.050 Uiso 1 1 calc GR . . . .
H13C H -0.1298 0.7144 0.3518 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.18570(19) 0.67257(14) 0.34493(19) 0.0327(5) Uani 1 1 d . . . . .
H14A H 0.2536 0.6317 0.3747 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.2183 0.7310 0.3568 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.1432 0.6624 0.2658 0.049 Uiso 1 1 calc GR . . . .
C17 C -0.0968(2) 0.60247(15) 0.16063(18) 0.0357(5) Uani 1 1 d . . . . .
H17A H -0.1761 0.6191 0.1640 0.054 Uiso 1 1 calc GR . . . .
H17B H -0.1098 0.5805 0.0869 0.054 Uiso 1 1 calc GR . . . .
H17C H -0.0423 0.6524 0.1761 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.1119(2) 0.47076(15) 0.24284(19) 0.0369(5) Uani 1 1 d . . . . .
H18A H 0.1836 0.5078 0.2772 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.0940 0.4667 0.1635 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.1294 0.4136 0.2759 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.1702(2) 0.68524(16) 0.56288(19) 0.0400(5) Uani 1 1 d . . . . .
H15A H 0.1160 0.6948 0.6037 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.2179 0.7372 0.5652 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.2264 0.6378 0.5965 0.060 Uiso 1 1 calc GR . . . .
C16 C -0.1458(2) 0.43227(15) 0.2277(2) 0.0405(5) Uani 1 1 d . . . . .
H16A H -0.1095 0.3781 0.2624 0.061 Uiso 1 1 calc GR . . . .
H16B H -0.1803 0.4253 0.1475 0.061 Uiso 1 1 calc GR . . . .
H16C H -0.2113 0.4491 0.2535 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si2 N2 1.7724(17) . ?
Si2 C17 1.876(2) . ?
Si2 C18 1.874(2) . ?
Si2 C16 1.870(2) . ?
Si1 N2 1.7754(17) . ?
Si1 C13 1.883(2) . ?
Si1 C14 1.867(2) . ?
Si1 C15 1.870(2) . ?
Mg1 Si2 3.2538(8) 3_566 ?
Mg1 F1 2.1122(12) . ?
Mg1 N1 2.0207(17) . ?
Mg1 N2 2.0957(16) . ?
Mg1 N2 2.1062(18) 3_566 ?
F1 C2 1.388(2) . ?
F10 C12 1.346(2) . ?
F5 C6 1.347(2) . ?
F2 C3 1.331(2) . ?
F8 C10 1.339(2) . ?
F6 C8 1.343(2) . ?
F4 C5 1.339(2) . ?
F9 C11 1.343(2) . ?
F7 C9 1.338(2) . ?
F3 C4 1.347(2) . ?
N1 C7 1.416(2) . ?
N1 C1 1.381(2) . ?
N2 Mg1 2.1062(18) 3_566 ?
C7 C12 1.386(3) . ?
C7 C8 1.393(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.373(3) . ?
C6 C5 1.380(3) . ?
C12 C11 1.381(3) . ?
C3 C4 1.375(3) . ?
C8 C9 1.381(3) . ?
C4 C5 1.378(3) . ?
C10 C9 1.377(3) . ?
C10 C11 1.379(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
N2 Si2 C17 113.22(9) . . ?
N2 Si2 C18 111.49(9) . . ?
N2 Si2 C16 112.26(10) . . ?
C18 Si2 C17 109.76(11) . . ?
C16 Si2 C17 102.59(11) . . ?
C16 Si2 C18 107.01(11) . . ?
N2 Si1 C13 112.15(9) . . ?
N2 Si1 C14 112.74(9) . . ?
N2 Si1 C15 111.79(10) . . ?
C14 Si1 C13 109.52(10) . . ?
C14 Si1 C15 103.09(11) . . ?
C15 Si1 C13 107.03(11) . . ?
F1 Mg1 Si2 119.12(4) . 3_566 ?
N1 Mg1 Si2 109.46(5) . 3_566 ?
N1 Mg1 F1 79.57(6) . . ?
N1 Mg1 N2 133.67(7) . . ?
N1 Mg1 N2 129.06(7) . 3_566 ?
N2 Mg1 Si2 109.62(5) . 3_566 ?
N2 Mg1 Si2 29.90(5) 3_566 3_566 ?
N2 Mg1 F1 101.90(6) . . ?
N2 Mg1 F1 97.47(6) 3_566 . ?
N2 Mg1 N2 96.97(6) . 3_566 ?
C2 F1 Mg1 112.01(10) . . ?
C7 N1 Mg1 128.20(12) . . ?
C1 N1 Mg1 114.50(12) . . ?
C1 N1 C7 116.87(15) . . ?
Si2 N2 Si1 109.59(9) . . ?
Si2 N2 Mg1 113.78(8) . 3_566 ?
Si2 N2 Mg1 118.18(8) . . ?
Si1 N2 Mg1 112.79(8) . . ?
Si1 N2 Mg1 117.65(9) . 3_566 ?
Mg1 N2 Mg1 83.03(6) . 3_566 ?
C12 C7 N1 121.48(17) . . ?
C12 C7 C8 116.00(17) . . ?
C8 C7 N1 122.51(18) . . ?
N1 C1 C2 117.63(16) . . ?
N1 C1 C6 129.57(18) . . ?
C2 C1 C6 112.79(17) . . ?
F1 C2 C1 116.10(16) . . ?
C3 C2 F1 117.66(17) . . ?
C3 C2 C1 126.22(18) . . ?
F5 C6 C1 120.47(17) . . ?
F5 C6 C5 117.05(17) . . ?
C5 C6 C1 122.48(18) . . ?
F10 C12 C7 119.63(17) . . ?
F10 C12 C11 117.81(18) . . ?
C11 C12 C7 122.53(18) . . ?
F2 C3 C2 119.84(18) . . ?
F2 C3 C4 121.68(18) . . ?
C2 C3 C4 118.47(19) . . ?
F6 C8 C7 118.88(17) . . ?
F6 C8 C9 118.54(18) . . ?
C9 C8 C7 122.54(19) . . ?
F3 C4 C3 120.73(19) . . ?
F3 C4 C5 120.75(19) . . ?
C3 C4 C5 118.52(18) . . ?
F8 C10 C9 120.45(19) . . ?
F8 C10 C11 119.85(19) . . ?
C9 C10 C11 119.70(18) . . ?
F7 C9 C8 120.93(19) . . ?
F7 C9 C10 119.54(18) . . ?
C10 C9 C8 119.52(18) . . ?
F9 C11 C12 120.22(18) . . ?
F9 C11 C10 120.09(18) . . ?
C10 C11 C12 119.69(19) . . ?
F4 C5 C6 118.97(19) . . ?
F4 C5 C4 119.56(19) . . ?
C4 C5 C6 121.47(18) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_date_sample_data_collection 2017-05-03
_olex2_submission_original_sample_id hasj170503a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj180313a
_database_code_depnum_ccdc_archive 'CCDC 1905400'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 F20 Mg N2 O2'
_chemical_formula_sum            'C32 H20 F20 Mg N2 O2'
_chemical_formula_weight         868.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F O Mg'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   28.9330(3)
_cell_length_b                   10.43410(10)
_cell_length_c                   11.29390(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3409.51(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27171
_cell_measurement_temperature    99.98(19)
_cell_measurement_theta_max      72.7890
_cell_measurement_theta_min      4.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 4 0 0.0771
1 3 7 0.1813
-16 -4 1 0.0839
-12 -4 -3 0.1039
-10 0 6 0.1480
13 4 3 0.1158
7 -6 3 0.0950
-17 2 -2 0.0746
-5 -6 2 0.0656
-17 -2 -1 0.0855
9 6 -1 0.0850
-11 5 -3 0.1091
-13 2 -5 0.1193
2 -5 5 0.1250
2 -3 6 0.1508
-8 2 -6 0.1483
-11 0 -6 0.1382
1 -1 7 0.1658
-3 -2 7 0.1586
1 1 -7 0.1671
15 4 -2 0.0921
-11 1 6 0.1423
-16 -3 1 0.0822
11 0 -6 0.1489
16 3 -2 0.0886
-9 -5 -3 0.1000
-14 2 5 0.1223
-17 -3 1 0.0822
14 -2 -5 0.1296
-17 -2 2 0.0861
17 0 -3 0.1031
-2 5 4 0.1510
17 3 -1 0.0806
-5 -6 -2 0.0931
-18 0 2 0.0804
18 1 -2 0.0877
-3 -6 -2 0.0906
13 -5 -2 0.0850
1 -7 -2 0.0853
-19 0 1 0.0772
-17 3 2 0.0770
-12 5 2 0.0874
-12 5 1 0.0741
-18 2 1 0.0704
11 -6 -1 0.0781
1 -7 -1 0.0839
13 5 0 0.0840
17 -2 -1 0.0780
-9 6 0 0.0699
14 -5 0 0.0889
4 -7 0 0.0825
6 6 -1 0.0834

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.0030 3.9930 -0.0015 0.0042 -0.0259 -1.0360
1.0225 2.9883 6.9998 0.2709 0.9672 -0.3202
-16.0004 -3.9944 1.0011 0.0735 0.1380 1.0334
-12.0115 -3.9900 -2.9986 -0.1369 -0.3838 0.8711
-9.9825 -0.0053 6.0010 0.2152 0.8562 0.4162
13.0113 3.9896 2.9982 0.1620 0.3654 -0.9143
6.9974 -6.0046 2.9893 1.0047 -0.1943 0.2069
-16.9989 2.0081 -1.9904 -0.7806 0.2221 0.5672
-5.0029 -5.9990 1.9942 0.6259 -0.0859 0.7279
-17.0024 -1.9919 -0.9954 -0.3056 0.0662 0.9094
9.0047 5.9961 -0.9962 -0.4478 0.1245 -0.9034
-10.9982 5.0064 -2.9889 -1.0057 0.2007 0.0521
-13.0075 2.0111 -4.9906 -0.9133 -0.1876 0.4023
2.0051 -5.0062 4.9913 0.9353 0.1887 0.3315
2.0107 -3.0084 5.9931 0.8143 0.4348 0.1565
-8.0111 2.0108 -5.9920 -0.8655 -0.3916 0.1889
-11.0135 0.0126 -5.9931 -0.7421 -0.4704 0.4909
1.0165 -1.0102 6.9953 0.6682 0.6992 0.0246
-2.9842 -2.0084 6.9957 0.6672 0.7057 0.2836
0.9831 1.0095 -6.9961 -0.6181 -0.7359 -0.1110
14.9979 3.9962 -2.0002 -0.1763 -0.2317 -0.9875
-10.9808 0.9947 6.0025 0.0908 0.9415 0.3732
-15.9989 -2.9948 1.0022 -0.0258 0.2050 0.9472
10.9823 0.0049 -6.0014 -0.1901 -0.8745 -0.4594
15.9962 2.9963 -2.0017 -0.0519 -0.3171 -0.9445
-9.0136 -4.9907 -3.0009 0.0377 -0.5059 0.8277
-13.9813 1.9968 5.0052 -0.1615 0.9515 0.4193
-16.9987 -2.9945 1.0026 -0.0509 0.2234 0.9904
13.9813 -1.9968 -5.0052 0.1615 -0.9515 -0.4193
-16.9946 -1.9963 2.0032 -0.0725 0.4024 0.9015
16.9889 -0.0015 -3.0050 0.1935 -0.6485 -0.7265
-1.9817 4.9930 4.0045 -0.2361 0.8200 -0.3551
16.9987 2.9945 -1.0026 0.0509 -0.2234 -0.9904
-5.0133 -5.9932 -2.0039 0.3151 -0.5343 0.7384
-17.9914 0.0033 2.0059 -0.2963 0.5548 0.7723
17.9929 0.9963 -2.0047 0.1969 -0.4878 -0.8585
-3.0137 -5.9938 -2.0047 0.3653 -0.5710 0.6520
12.9848 -4.9998 -2.0096 0.6674 -0.7979 -0.1253
0.9841 -6.9949 -2.0073 0.5650 -0.7115 0.5654
-18.9938 0.0051 1.0067 -0.3991 0.4611 0.8182
-16.9870 3.0019 2.0089 -0.5692 0.7374 0.4705
-11.9850 4.9994 2.0092 -0.6424 0.7795 0.0821
-11.9876 5.0009 1.0097 -0.7200 0.6674 0.0848
-17.9910 2.0041 1.0086 -0.5726 0.5767 0.6026
10.9863 -6.0002 -1.0104 0.7943 -0.7161 0.0446
0.9867 -6.9963 -1.0078 0.6427 -0.5994 0.5628
13.0050 4.9937 0.0007 -0.1704 0.0962 -0.9926
16.9911 -2.0037 -1.0082 0.5475 -0.5583 -0.5594
-8.9893 6.0009 0.0101 -0.8218 0.5672 -0.1284
13.9898 -5.0030 -0.0109 0.8479 -0.5921 -0.1738
3.9887 -6.9988 -0.0094 0.7957 -0.5424 0.4306
6.0053 5.9972 -0.9951 -0.5231 0.1796 -0.7738

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38139
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.940
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    1.00    --  -41.15 125.00-150.00   94
  2  ω    -96.00  -2.00   1.00    1.00    --  -41.15 125.00 -30.00   94
  3  ω   -114.00 -65.00   1.00    1.00    --  -41.15-137.00-156.00   49
  4  ω   -115.00 -17.00   1.00    1.00    --  -41.15 -38.00 120.00   98
  5  ω   -115.00 -17.00   1.00    1.00    --  -41.15 -38.00  60.00   98
  6  ω      1.00  82.00   1.00    1.00    --   41.15 -99.00-150.00   81
  7  ω     76.00 177.00   1.00    3.00    --  104.96  61.00-180.00  101
  8  ω     94.00 178.00   1.00    3.00    --  104.96 125.00   0.00   84
  9  ω     79.00 178.00   1.00    3.00    --  104.96  45.00 150.00   99
 10  ω     72.00 178.00   1.00    3.00    --  104.96  77.00  90.00  106
 11  ω     32.00 131.00   1.00    3.00    --  104.96 -45.00 -90.00   99
 12  ω     72.00 178.00   1.00    3.00    --  104.96  77.00 150.00  106
 13  ω     76.00 177.00   1.00    3.00    --  104.96  61.00 150.00  101
 14  ω     32.00 121.00   1.00    3.00    --  104.96-125.00-150.00   89
 15  ω     76.00 177.00   1.00    3.00    --  104.96  61.00  60.00  101
 16  ω     76.00 149.00   1.00    3.00    --  104.96  61.00 120.00   73
 17  ω     72.00  99.00   1.00    3.00    --  104.96  77.00 120.00   27
 18  ω     76.00 103.00   1.00    3.00    --  104.96  61.00  90.00   27
 19  ω     79.00 115.00   1.00    3.00    --  104.96  45.00-180.00   36
 20  ω    134.00 161.00   1.00    3.00    --  104.96 125.00-180.00   27
 21  ω     95.00 157.00   1.00    3.00    --  104.96 125.00 -30.00   62
 22  ω     80.00 156.00   1.00    3.00    --  104.96  45.00 120.00   76
 23  ω     70.00 177.00   1.00    3.00    --  104.96  15.00 -30.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0250912000
_diffrn_orient_matrix_UB_12      -0.0994873000
_diffrn_orient_matrix_UB_13      0.0775131000
_diffrn_orient_matrix_UB_21      -0.0183055000
_diffrn_orient_matrix_UB_22      0.0669153000
_diffrn_orient_matrix_UB_23      0.1122779000
_diffrn_orient_matrix_UB_31      -0.0432382000
_diffrn_orient_matrix_UB_32      -0.0861617000
_diffrn_orient_matrix_UB_33      -0.0026381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                6500
_reflns_number_total             6590
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.054
_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)+(0.0616P)²+0.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C27(H27A,H27B), C25(H25A,H25B), C29(H29A,H29B)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.36817(2) 0.34051(7) 0.60738(7) 0.01425(15) Uani 1 1 d . . . . .
F1 F 0.30466(4) 0.46538(12) 0.56438(12) 0.0176(3) Uani 1 1 d . . . . .
F15 F 0.43465(5) 0.36143(13) 0.32972(13) 0.0223(3) Uani 1 1 d . . . . .
F16 F 0.32716(5) 0.28245(13) 0.21787(12) 0.0209(3) Uani 1 1 d . . . . .
F17 F 0.37587(5) 0.14125(14) 0.06329(13) 0.0240(3) Uani 1 1 d . . . . .
F20 F 0.38934(5) 0.03883(13) 0.53328(13) 0.0237(3) Uani 1 1 d . . . . .
F5 F 0.26628(5) 0.10058(13) 0.33567(14) 0.0237(3) Uani 1 1 d . . . . .
F6 F 0.38366(5) 0.48686(12) 0.76139(13) 0.0210(3) Uani 1 1 d . . . . .
F2 F 0.21558(5) 0.53671(13) 0.56391(14) 0.0248(3) Uani 1 1 d . . . . .
F10 F 0.47477(5) 0.67000(14) 0.45920(14) 0.0262(3) Uani 1 1 d . . . . .
F18 F 0.43052(5) -0.05447(14) 0.14043(14) 0.0270(3) Uani 1 1 d . . . . .
F4 F 0.17910(5) 0.18058(14) 0.32522(15) 0.0267(3) Uani 1 1 d . . . . .
F11 F 0.35388(5) 0.71753(14) 0.48431(15) 0.0270(3) Uani 1 1 d . . . . .
F3 F 0.15079(5) 0.39523(14) 0.44173(16) 0.0284(3) Uani 1 1 d . . . . .
F12 F 0.32961(5) 0.78599(14) 0.26295(16) 0.0315(4) Uani 1 1 d . . . . .
F14 F 0.40812(5) 0.42654(16) 0.11033(14) 0.0299(3) Uani 1 1 d . . . . .
F19 F 0.43703(5) -0.10191(14) 0.37740(15) 0.0284(3) Uani 1 1 d . . . . .
F7 F 0.42604(6) 0.63876(16) 0.92293(14) 0.0310(3) Uani 1 1 d . . . . .
F8 F 0.49137(5) 0.81308(14) 0.85215(15) 0.0308(4) Uani 1 1 d . . . . .
F13 F 0.35342(6) 0.63738(17) 0.07540(15) 0.0340(4) Uani 1 1 d . . . . .
F9 F 0.51385(6) 0.82702(15) 0.61782(17) 0.0346(4) Uani 1 1 d . . . . .
O1 O 0.42367(5) 0.25117(15) 0.68191(14) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.32137(5) 0.27740(14) 0.73413(15) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.33546(6) 0.24673(17) 0.46654(18) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.40420(6) 0.49089(18) 0.53033(18) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.35400(7) 0.1875(2) 0.2601(2) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.37851(8) 0.1147(2) 0.1794(2) 0.0193(4) Uani 1 1 d . . . . .
C20 C 0.46041(8) 0.6644(2) 0.5725(2) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.47027(9) 0.7376(2) 0.7728(2) 0.0235(5) Uani 1 1 d . . . . .
C8 C 0.27315(8) 0.3912(2) 0.50581(19) 0.0159(4) Uani 1 1 d . . . . .
C14 C 0.40769(8) 0.4649(2) 0.3160(2) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.42622(7) 0.5760(2) 0.6044(2) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.29005(7) 0.2806(2) 0.45057(19) 0.0151(4) Uani 1 1 d . . . . .
C21 C 0.48137(8) 0.7443(2) 0.6544(3) 0.0234(5) Uani 1 1 d . . . . .
C31 C 0.46504(8) 0.2340(2) 0.6104(2) 0.0210(4) Uani 1 1 d . . . . .
H31A H 0.458385 0.259520 0.529604 0.025 Uiso 1 1 calc R . . . .
H31B H 0.473173 0.143779 0.609520 0.025 Uiso 1 1 calc R . . . .
C24 C 0.41669(8) 0.5719(2) 0.7254(2) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.39412(8) 0.5338(2) 0.4161(2) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.38561(8) 0.0675(2) 0.4177(2) 0.0188(4) Uani 1 1 d . . . . .
C23 C 0.43751(9) 0.6488(2) 0.8089(2) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.35678(8) 0.1681(2) 0.3829(2) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.40685(8) 0.0171(2) 0.2180(2) 0.0204(5) Uani 1 1 d . . . . .
C12 C 0.25551(8) 0.2116(2) 0.3895(2) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.22772(8) 0.4300(2) 0.5062(2) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.20994(8) 0.2510(2) 0.3849(2) 0.0202(4) Uani 1 1 d . . . . .
C27 C 0.31515(8) 0.1410(2) 0.7515(2) 0.0204(4) Uani 1 1 d . . . . .
H27A H 0.321629 0.120365 0.833605 0.024 Uiso 1 1 calc R . . . .
H27B H 0.337364 0.095346 0.702907 0.024 Uiso 1 1 calc R . . . .
C16 C 0.36773(8) 0.6059(3) 0.1839(2) 0.0238(5) Uani 1 1 d . . . . .
C10 C 0.19530(8) 0.3592(2) 0.4444(2) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.41039(8) -0.0064(2) 0.3378(2) 0.0204(4) Uani 1 1 d . . . . .
C15 C 0.39461(8) 0.4978(2) 0.2022(2) 0.0221(5) Uani 1 1 d . . . . .
C25 C 0.29149(8) 0.3586(2) 0.8062(2) 0.0192(4) Uani 1 1 d . . . . .
H25A H 0.259556 0.334299 0.792844 0.023 Uiso 1 1 calc R . . . .
H25B H 0.295078 0.446979 0.781099 0.023 Uiso 1 1 calc R . . . .
C17 C 0.35527(8) 0.6799(2) 0.2804(2) 0.0226(5) Uani 1 1 d . . . . .
C29 C 0.42863(8) 0.2162(2) 0.8057(2) 0.0203(4) Uani 1 1 d . . . . .
H29A H 0.399645 0.232181 0.846266 0.024 Uiso 1 1 calc R . . . .
H29B H 0.452029 0.270176 0.841664 0.024 Uiso 1 1 calc R . . . .
C18 C 0.36799(8) 0.6439(2) 0.3937(2) 0.0208(5) Uani 1 1 d . . . . .
C32 C 0.50583(8) 0.3103(2) 0.6552(2) 0.0247(5) Uani 1 1 d . . . . .
H32A H 0.530997 0.302880 0.600239 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.515229 0.277748 0.730993 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.497190 0.398731 0.662885 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.44196(9) 0.0773(3) 0.8226(3) 0.0289(5) Uani 1 1 d . . . . .
H30A H 0.421053 0.023633 0.778988 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.440390 0.055889 0.905184 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.472889 0.064073 0.794377 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.26713(10) 0.0945(3) 0.7212(3) 0.0325(6) Uani 1 1 d . . . . .
H28A H 0.258670 0.125131 0.644010 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.245559 0.126267 0.778688 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.266650 0.002474 0.721524 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.30185(11) 0.3495(3) 0.9369(3) 0.0326(6) Uani 1 1 d . . . . .
H26A H 0.333934 0.367973 0.950298 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.295048 0.264455 0.964343 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.283174 0.410157 0.979253 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mg1 F1 2.3044(14) . ?
Mg1 F6 2.3576(15) . ?
Mg1 O1 2.0386(17) . ?
Mg1 O2 2.0776(17) . ?
Mg1 N2 2.094(2) . ?
Mg1 N1 2.075(2) . ?
F1 C8 1.366(2) . ?
F15 C14 1.341(3) . ?
F16 C2 1.346(3) . ?
F17 C3 1.342(3) . ?
F20 C6 1.344(3) . ?
F5 C12 1.345(3) . ?
F6 C24 1.366(3) . ?
F2 C9 1.337(3) . ?
F10 C20 1.347(3) . ?
F18 C4 1.339(3) . ?
F4 C11 1.338(3) . ?
F11 C18 1.343(3) . ?
F3 C10 1.342(3) . ?
F12 C17 1.347(3) . ?
F14 C15 1.335(3) . ?
F19 C5 1.337(3) . ?
F7 C23 1.334(3) . ?
F8 C22 1.340(3) . ?
F13 C16 1.334(3) . ?
F9 C21 1.341(3) . ?
O1 C31 1.455(3) . ?
O1 C29 1.452(3) . ?
O2 C27 1.448(3) . ?
O2 C25 1.459(3) . ?
N2 C7 1.373(3) . ?
N2 C1 1.395(3) . ?
N1 C19 1.376(3) . ?
N1 C13 1.396(3) . ?
C2 C3 1.382(3) . ?
C2 C1 1.404(3) . ?
C3 C4 1.379(3) . ?
C20 C19 1.400(3) . ?
C20 C21 1.385(4) . ?
C22 C21 1.378(4) . ?
C22 C23 1.387(4) . ?
C8 C7 1.400(3) . ?
C8 C9 1.376(3) . ?
C14 C13 1.397(3) . ?
C14 C15 1.383(3) . ?
C19 C24 1.394(4) . ?
C7 C12 1.412(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.511(3) . ?
C24 C23 1.377(3) . ?
C13 C18 1.399(3) . ?
C6 C1 1.397(3) . ?
C6 C5 1.387(3) . ?
C4 C5 1.378(4) . ?
C12 C11 1.382(3) . ?
C9 C10 1.383(3) . ?
C11 C10 1.380(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(4) . ?
C16 C15 1.385(4) . ?
C16 C17 1.384(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.509(4) . ?
C17 C18 1.383(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.512(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
F1 Mg1 F6 86.61(5) . . ?
O1 Mg1 F1 166.82(7) . . ?
O1 Mg1 F6 80.90(6) . . ?
O1 Mg1 O2 94.81(7) . . ?
O1 Mg1 N2 117.13(8) . . ?
O1 Mg1 N1 97.08(7) . . ?
O2 Mg1 F1 78.74(6) . . ?
O2 Mg1 F6 79.68(6) . . ?
O2 Mg1 N2 94.63(7) . . ?
N2 Mg1 F1 75.15(6) . . ?
N2 Mg1 F6 161.66(7) . . ?
N1 Mg1 F1 83.38(7) . . ?
N1 Mg1 F6 73.99(7) . . ?
N1 Mg1 O2 148.87(8) . . ?
N1 Mg1 N2 105.19(8) . . ?
C8 F1 Mg1 108.29(12) . . ?
C24 F6 Mg1 109.50(13) . . ?
C31 O1 Mg1 118.37(14) . . ?
C29 O1 Mg1 126.18(13) . . ?
C29 O1 C31 114.97(17) . . ?
C27 O2 Mg1 119.07(14) . . ?
C27 O2 C25 114.95(17) . . ?
C25 O2 Mg1 125.91(13) . . ?
C7 N2 Mg1 114.33(14) . . ?
C7 N2 C1 119.07(19) . . ?
C1 N2 Mg1 126.12(15) . . ?
C19 N1 Mg1 117.73(16) . . ?
C19 N1 C13 116.84(18) . . ?
C13 N1 Mg1 121.66(14) . . ?
F16 C2 C3 117.8(2) . . ?
F16 C2 C1 119.3(2) . . ?
C3 C2 C1 122.9(2) . . ?
F17 C3 C2 120.1(2) . . ?
F17 C3 C4 119.7(2) . . ?
C4 C3 C2 120.2(2) . . ?
F10 C20 C19 119.4(2) . . ?
F10 C20 C21 118.3(2) . . ?
C21 C20 C19 122.3(2) . . ?
F8 C22 C21 120.9(2) . . ?
F8 C22 C23 120.5(2) . . ?
C21 C22 C23 118.6(2) . . ?
F1 C8 C7 116.71(19) . . ?
F1 C8 C9 117.99(19) . . ?
C9 C8 C7 125.3(2) . . ?
F15 C14 C13 119.0(2) . . ?
F15 C14 C15 117.8(2) . . ?
C15 C14 C13 123.2(2) . . ?
N1 C19 C20 126.6(2) . . ?
N1 C19 C24 119.0(2) . . ?
C24 C19 C20 114.4(2) . . ?
N2 C7 C8 119.23(19) . . ?
N2 C7 C12 127.6(2) . . ?
C8 C7 C12 113.01(19) . . ?
F9 C21 C20 119.2(2) . . ?
F9 C21 C22 119.7(2) . . ?
C22 C21 C20 121.1(2) . . ?
O1 C31 H31A 109.0 . . ?
O1 C31 H31B 109.0 . . ?
O1 C31 C32 113.1(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
F6 C24 C19 116.8(2) . . ?
F6 C24 C23 118.7(2) . . ?
C23 C24 C19 124.5(2) . . ?
N1 C13 C14 121.6(2) . . ?
N1 C13 C18 122.9(2) . . ?
C14 C13 C18 115.4(2) . . ?
F20 C6 C1 119.3(2) . . ?
F20 C6 C5 117.8(2) . . ?
C5 C6 C1 122.9(2) . . ?
F7 C23 C22 120.4(2) . . ?
F7 C23 C24 120.5(2) . . ?
C24 C23 C22 119.2(2) . . ?
N2 C1 C2 124.0(2) . . ?
N2 C1 C6 121.0(2) . . ?
C6 C1 C2 114.9(2) . . ?
F18 C4 C3 120.6(2) . . ?
F18 C4 C5 120.3(2) . . ?
C5 C4 C3 119.1(2) . . ?
F5 C12 C7 119.8(2) . . ?
F5 C12 C11 117.4(2) . . ?
C11 C12 C7 122.8(2) . . ?
F2 C9 C8 119.8(2) . . ?
F2 C9 C10 120.9(2) . . ?
C8 C9 C10 119.3(2) . . ?
F4 C11 C12 119.5(2) . . ?
F4 C11 C10 119.3(2) . . ?
C10 C11 C12 121.2(2) . . ?
O2 C27 H27A 108.9 . . ?
O2 C27 H27B 108.9 . . ?
O2 C27 C28 113.52(19) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
F13 C16 C15 120.8(2) . . ?
F13 C16 C17 120.3(2) . . ?
C17 C16 C15 118.9(2) . . ?
F3 C10 C9 120.8(2) . . ?
F3 C10 C11 120.9(2) . . ?
C11 C10 C9 118.3(2) . . ?
F19 C5 C6 119.7(2) . . ?
F19 C5 C4 120.3(2) . . ?
C4 C5 C6 120.1(2) . . ?
F14 C15 C14 120.2(2) . . ?
F14 C15 C16 120.1(2) . . ?
C14 C15 C16 119.6(2) . . ?
O2 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
O2 C25 C26 113.0(2) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
F12 C17 C16 119.1(2) . . ?
F12 C17 C18 120.3(2) . . ?
C18 C17 C16 120.5(2) . . ?
O1 C29 H29A 109.0 . . ?
O1 C29 H29B 109.0 . . ?
O1 C29 C30 112.8(2) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
F11 C18 C13 119.7(2) . . ?
F11 C18 C17 118.0(2) . . ?
C17 C18 C13 122.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_date_sample_data_collection 2018-03-13
_olex2_submission_original_sample_id hasj180313a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj170817a
_database_code_depnum_ccdc_archive 'CCDC 1905402'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Ca F20 N2 O2'
_chemical_formula_sum            'C32 H20 Ca F20 N2 O2'
_chemical_formula_weight         884.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F O Si'
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   9.2631(3)
_cell_length_b                   20.3100(4)
_cell_length_c                   18.1174(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.034(2)
_cell_angle_gamma                90
_cell_volume                     3407.94(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.2430
_cell_measurement_theta_min      5.2270
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -7 10 0.0563
-3 8 7 0.0910
2 -12 0 0.0598
-3 11 3 0.0805
0 13 -3 0.0554
-1 -13 2 0.0411
-5 0 -5 0.1080
4 -7 6 0.0533
-1 12 -4 0.0609
-2 -11 -4 0.0536
-4 1 -9 0.0898
1 13 0 0.0538
-1 -7 -10 0.0435
0 11 6 0.0646
2 3 11 0.0694
0 -12 -4 0.0456
0 2 -12 0.0411
1 -12 -5 0.0521
0 0 12 0.0584
-3 2 10 0.0875
0 11 -7 0.0425
4 1 -8 0.0856
-4 -1 8 0.1014
4 10 2 0.0761

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.097
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0008 -6.9821 10.0045 0.1043 0.6629 0.7592
-2.9986 7.9924 7.0105 0.2374 0.8484 -0.4305
1.9981 -11.9817 -0.0069 -0.1696 -0.3426 0.8887
-2.9985 10.9838 3.0088 0.1545 0.6282 -0.7650
0.0030 12.9826 -2.9947 0.3046 -0.0500 -0.9689
-1.0039 -12.9870 1.9936 -0.4707 0.0940 0.8918
-5.0044 -0.0221 -5.0057 -0.8306 0.2199 -0.3857
4.0019 -6.9724 6.0021 0.5183 -0.1247 0.8431
-0.9981 11.9792 -3.9965 0.1043 -0.0167 -0.9792
-2.0051 -11.0004 -4.0109 -0.8000 -0.1560 0.5134
-4.0041 0.9744 -9.0085 -0.8618 -0.1288 -0.5430
1.0042 12.9898 0.0082 0.5632 0.0322 -0.8247
-1.0044 -7.0097 -10.0136 -0.8214 -0.5987 0.0887
0.0041 10.9971 6.0122 0.6529 0.4963 -0.5336
2.0042 3.0182 11.0123 0.8511 0.5119 0.2556
-0.0040 -11.9933 -4.0110 -0.5944 -0.3808 0.6674
-0.0016 1.9814 -12.0096 -0.4872 -0.7355 -0.5359
0.9965 -11.9916 -5.0117 -0.5209 -0.5510 0.6775
0.0022 0.0166 12.0109 0.5554 0.7569 0.4023
-2.9997 2.0026 10.0096 0.1716 0.9734 0.0709
0.0017 10.9791 -6.9996 0.0512 -0.3237 -0.9694
4.0016 1.0001 -8.0057 0.1432 -0.9221 -0.1606
-4.0016 -1.0001 8.0057 -0.1432 0.9221 0.1606
4.0058 10.0047 2.0089 0.9130 -0.1950 -0.4265

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12065
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.705
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  28.00   1.00    2.00    --  -40.90  57.00  30.00   91
  2  ω     64.00  93.00   1.00    2.00    --   40.90-125.00-180.00   29
  3  ω    108.00 135.00   1.00    8.00    --  106.54 -77.00-150.00   27
  4  ω     34.00 130.00   1.00    8.00    --  106.54 -61.00 -30.00   96
  5  ω     82.00 176.00   1.00    8.00    --  106.54  45.00 120.00   94
  6  ω    147.00 174.00   1.00    8.00    --  106.54 125.00 -30.00   27
  7  ω    106.00 135.00   1.00    8.00    --  106.54 125.00 -30.00   29
  8  ω     35.00  64.00   1.00    8.00    --  106.54 -77.00-150.00   29
  9  ω     24.00 109.00   1.00    8.00    --  106.54 -94.00 -90.00   85
 10  ω   -109.00 -13.00   1.00    2.00    --  -40.90 -57.00-120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1196372000
_diffrn_orient_matrix_UB_12      0.0340822000
_diffrn_orient_matrix_UB_13      0.0461745000
_diffrn_orient_matrix_UB_21      -0.1070262000
_diffrn_orient_matrix_UB_22      0.0107118000
_diffrn_orient_matrix_UB_23      0.0630250000
_diffrn_orient_matrix_UB_31      0.0437680000
_diffrn_orient_matrix_UB_32      -0.0668945000
_diffrn_orient_matrix_UB_33      0.0335812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5873
_reflns_number_total             6645
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.4698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C27(H27a,H27b), C29(H29a,H29b), C31(H31a,H31b)
2.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C32(H32a,H32b,H32c), C30(H30a,H30b,
 H30c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.59874(4) 0.81643(2) 0.29536(2) 0.01585(9) Uani 1 1 d . . . . .
F16 F 0.70515(11) 0.77673(5) 0.17820(5) 0.0199(2) Uani 1 1 d . . . . .
F20 F 0.34061(11) 0.61292(5) 0.16417(6) 0.0228(2) Uani 1 1 d . . . . .
F10 F 0.52599(12) 0.58004(5) 0.27769(6) 0.0244(2) Uani 1 1 d . . . . .
F15 F 0.50731(11) 0.67261(5) 0.50597(6) 0.0235(2) Uani 1 1 d . . . . .
F11 F 0.83259(12) 0.73610(5) 0.32151(6) 0.0237(2) Uani 1 1 d . . . . .
F1 F 0.48136(12) 0.88385(5) 0.39427(6) 0.0238(2) Uani 1 1 d . . . . .
F17 F 0.78283(11) 0.74679(5) 0.04019(6) 0.0247(2) Uani 1 1 d . . . . .
F19 F 0.42041(13) 0.58370(5) 0.02914(6) 0.0265(2) Uani 1 1 d . . . . .
F6 F 0.28205(13) 0.77928(5) 0.32490(6) 0.0285(2) Uani 1 1 d . . . . .
F5 F 0.70595(12) 0.74612(5) 0.57302(6) 0.0266(2) Uani 1 1 d . . . . .
F18 F 0.64422(13) 0.64739(6) -0.03684(6) 0.0274(2) Uani 1 1 d . . . . .
F14 F 0.60462(13) 0.54909(5) 0.49829(6) 0.0294(3) Uani 1 1 d . . . . .
F12 F 0.92657(13) 0.61031(6) 0.31210(6) 0.0288(2) Uani 1 1 d . . . . .
F13 F 0.81562(14) 0.51548(5) 0.40213(7) 0.0305(3) Uani 1 1 d . . . . .
F2 F 0.36892(14) 0.95748(6) 0.50386(7) 0.0319(3) Uani 1 1 d . . . . .
F9 F 0.35389(15) 0.51718(6) 0.37196(7) 0.0352(3) Uani 1 1 d . . . . .
F7 F 0.10465(13) 0.71462(7) 0.41799(7) 0.0353(3) Uani 1 1 d . . . . .
F4 F 0.58182(15) 0.81504(6) 0.68001(6) 0.0348(3) Uani 1 1 d . . . . .
F3 F 0.41378(15) 0.92237(6) 0.64845(7) 0.0372(3) Uani 1 1 d . . . . .
O2 O 0.46731(13) 0.89097(6) 0.22211(7) 0.0193(2) Uani 1 1 d . . . . .
F8 F 0.13985(15) 0.58321(7) 0.44250(7) 0.0402(3) Uani 1 1 d . . . . .
O1 O 0.79682(14) 0.88639(6) 0.28406(7) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.63435(16) 0.77605(7) 0.41692(8) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.49300(16) 0.71779(7) 0.24869(8) 0.0179(3) Uani 1 1 d . . . . .
C13 C 0.40534(19) 0.68146(8) 0.29500(9) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.67766(18) 0.71087(8) 0.41966(9) 0.0171(3) Uani 1 1 d . . . . .
C24 C 0.45488(18) 0.64584(8) 0.13732(10) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.7705(2) 0.57803(8) 0.40706(10) 0.0218(4) Uani 1 1 d . . . . .
C19 C 0.52493(18) 0.69454(8) 0.18009(9) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.66505(19) 0.59535(9) 0.45609(10) 0.0204(3) Uani 1 1 d . . . . .
C18 C 0.42054(19) 0.61458(9) 0.31064(9) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.61884(18) 0.65989(9) 0.46121(9) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.50638(19) 0.86582(9) 0.46634(9) 0.0200(3) Uani 1 1 d . . . . .
C22 C 0.6055(2) 0.66325(9) 0.03214(9) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.82654(19) 0.62599(9) 0.36180(10) 0.0206(3) Uani 1 1 d . . . . .
C20 C 0.63545(19) 0.72628(8) 0.14184(10) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.2987(2) 0.71369(9) 0.33513(10) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.78043(19) 0.69012(8) 0.36862(10) 0.0188(3) Uani 1 1 d . . . . .
C23 C 0.49441(19) 0.63057(8) 0.06609(10) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.58755(18) 0.80863(8) 0.47825(9) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.67644(18) 0.71261(9) 0.07093(10) 0.0191(3) Uani 1 1 d . . . . .
C25 C 0.38507(19) 0.86832(9) 0.15830(10) 0.0214(3) Uani 1 1 d . . . . .
H25A H 0.293287 0.891299 0.156142 0.026 Uiso 1 1 calc R . . . .
H25B H 0.365271 0.821690 0.163689 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6161(2) 0.79548(9) 0.55345(10) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.3337(2) 0.58167(9) 0.35956(10) 0.0245(4) Uani 1 1 d . . . . .
C3 C 0.4487(2) 0.90448(9) 0.52066(11) 0.0242(4) Uani 1 1 d . . . . .
C4 C 0.4725(2) 0.88654(10) 0.59377(10) 0.0264(4) Uani 1 1 d . . . . .
C5 C 0.5570(2) 0.83257(10) 0.60934(10) 0.0254(4) Uani 1 1 d . . . . .
C16 C 0.2272(2) 0.61527(10) 0.39611(10) 0.0275(4) Uani 1 1 d . . . . .
C27 C 0.4599(2) 0.96128(9) 0.23404(11) 0.0269(4) Uani 1 1 d . . . . .
H27A H 0.458365 0.983504 0.186640 0.032 Uiso 1 1 calc R . . . .
H27B H 0.545834 0.975437 0.260990 0.032 Uiso 1 1 calc R . . . .
C15 C 0.2101(2) 0.68180(10) 0.38379(10) 0.0259(4) Uani 1 1 d . . . . .
C29 C 0.8920(2) 0.89905(10) 0.34653(11) 0.0288(4) Uani 1 1 d . . . . .
H29A H 0.986519 0.881053 0.336212 0.035 Uiso 1 1 calc R . . . .
H29B H 0.855314 0.876142 0.389264 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4637(2) 0.87955(10) 0.08679(10) 0.0264(4) Uani 1 1 d . . . . .
H26A H 0.410681 0.859292 0.046827 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.558387 0.860490 0.090428 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.471804 0.925968 0.077788 0.040 Uiso 1 1 calc GR . . . .
C31 C 0.8495(2) 0.91028(11) 0.21456(11) 0.0337(5) Uani 1 1 d . . . . .
H31A H 0.876170 0.956244 0.219884 0.040 Uiso 1 1 calc R . . . .
H31B H 0.772524 0.907571 0.177666 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3280(3) 0.98127(11) 0.27655(12) 0.0354(5) Uani 1 1 d . . . . .
H28A H 0.242609 0.967336 0.250147 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.326674 1.028264 0.282154 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.331096 0.960898 0.324373 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.9783(3) 0.87195(18) 0.18803(16) 0.0628(9) Uani 1 1 d . . . . .
H32A H 1.003178 0.886797 0.139593 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.954871 0.825928 0.186277 0.094 Uiso 1 1 calc GR . . . .
H32C H 1.058617 0.878774 0.221365 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.9079(5) 0.96998(12) 0.36479(14) 0.0686(11) Uani 1 1 d . . . . .
H30A H 0.957141 0.991967 0.325660 0.103 Uiso 1 1 calc GR . . . .
H30B H 0.962696 0.974588 0.409971 0.103 Uiso 1 1 calc GR . . . .
H30C H 0.814132 0.989246 0.370529 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F16 2.4905(10) . ?
Ca1 F11 2.7462(11) . ?
Ca1 F1 2.5178(11) . ?
Ca1 F6 3.0851(12) . ?
Ca1 O2 2.3403(12) . ?
Ca1 O1 2.3326(13) . ?
Ca1 N1 2.3676(14) . ?
Ca1 N2 2.3787(14) . ?
F16 C20 1.3732(19) . ?
F20 C24 1.350(2) . ?
F10 C18 1.350(2) . ?
F15 C12 1.350(2) . ?
F11 C8 1.360(2) . ?
F1 C2 1.372(2) . ?
F17 C21 1.335(2) . ?
F19 C23 1.345(2) . ?
F6 C14 1.353(2) . ?
F5 C6 1.346(2) . ?
F18 C22 1.346(2) . ?
F14 C11 1.340(2) . ?
F12 C9 1.342(2) . ?
F13 C10 1.341(2) . ?
F2 C3 1.338(2) . ?
F9 C17 1.341(2) . ?
F7 C15 1.343(2) . ?
F4 C5 1.345(2) . ?
F3 C4 1.352(2) . ?
O2 C25 1.448(2) . ?
O2 C27 1.446(2) . ?
F8 C16 1.345(2) . ?
O1 C29 1.445(2) . ?
O1 C31 1.443(2) . ?
N1 C7 1.384(2) . ?
N1 C1 1.370(2) . ?
N2 C13 1.390(2) . ?
N2 C19 1.367(2) . ?
C13 C18 1.394(2) . ?
C13 C14 1.400(2) . ?
C7 C12 1.397(2) . ?
C7 C8 1.404(2) . ?
C24 C19 1.408(2) . ?
C24 C23 1.383(3) . ?
C10 C11 1.378(3) . ?
C10 C9 1.381(3) . ?
C19 C20 1.403(2) . ?
C11 C12 1.383(3) . ?
C18 C17 1.381(3) . ?
C2 C1 1.398(3) . ?
C2 C3 1.374(3) . ?
C22 C23 1.378(3) . ?
C22 C21 1.384(3) . ?
C9 C8 1.377(2) . ?
C20 C21 1.374(2) . ?
C14 C15 1.377(3) . ?
C1 C6 1.409(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.515(3) . ?
C6 C5 1.383(3) . ?
C17 C16 1.379(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.373(3) . ?
C16 C15 1.378(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.485(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.510(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
F16 Ca1 F11 68.39(3) . . ?
F16 Ca1 F1 164.87(4) . . ?
F16 Ca1 F6 117.44(3) . . ?
F11 Ca1 F6 125.05(3) . . ?
F1 Ca1 F11 123.35(3) . . ?
F1 Ca1 F6 65.50(3) . . ?
O2 Ca1 F16 86.33(4) . . ?
O2 Ca1 F11 151.98(4) . . ?
O2 Ca1 F1 79.92(4) . . ?
O2 Ca1 F6 76.70(4) . . ?
O2 Ca1 N1 144.48(5) . . ?
O2 Ca1 N2 97.85(5) . . ?
O1 Ca1 F16 78.37(4) . . ?
O1 Ca1 F11 75.98(4) . . ?
O1 Ca1 F1 94.68(4) . . ?
O1 Ca1 F6 156.37(4) . . ?
O1 Ca1 O2 87.60(4) . . ?
O1 Ca1 N1 101.30(5) . . ?
O1 Ca1 N2 143.26(5) . . ?
N1 Ca1 F16 129.05(4) . . ?
N1 Ca1 F11 62.45(4) . . ?
N1 Ca1 F1 65.23(4) . . ?
N1 Ca1 F6 82.58(4) . . ?
N1 Ca1 N2 95.07(5) . . ?
N2 Ca1 F16 65.87(4) . . ?
N2 Ca1 F11 83.07(4) . . ?
N2 Ca1 F1 122.05(5) . . ?
N2 Ca1 F6 57.92(4) . . ?
C20 F16 Ca1 117.42(9) . . ?
C8 F11 Ca1 103.19(9) . . ?
C2 F1 Ca1 117.69(10) . . ?
C14 F6 Ca1 99.12(10) . . ?
C25 O2 Ca1 120.54(10) . . ?
C27 O2 Ca1 125.43(10) . . ?
C27 O2 C25 114.03(13) . . ?
C29 O1 Ca1 120.63(11) . . ?
C31 O1 Ca1 124.08(11) . . ?
C31 O1 C29 114.37(14) . . ?
C7 N1 Ca1 113.59(11) . . ?
C1 N1 Ca1 123.11(11) . . ?
C1 N1 C7 121.91(15) . . ?
C13 N2 Ca1 118.28(11) . . ?
C19 N2 Ca1 121.31(11) . . ?
C19 N2 C13 120.25(14) . . ?
N2 C13 C18 125.58(16) . . ?
N2 C13 C14 119.39(15) . . ?
C18 C13 C14 114.82(16) . . ?
N1 C7 C12 127.80(16) . . ?
N1 C7 C8 117.59(15) . . ?
C12 C7 C8 114.09(15) . . ?
F20 C24 C19 120.41(15) . . ?
F20 C24 C23 116.60(15) . . ?
C23 C24 C19 122.96(16) . . ?
F13 C10 C11 120.70(17) . . ?
F13 C10 C9 120.50(17) . . ?
C11 C10 C9 118.79(16) . . ?
N2 C19 C24 129.65(16) . . ?
N2 C19 C20 117.52(15) . . ?
C20 C19 C24 112.58(15) . . ?
F14 C11 C10 119.81(16) . . ?
F14 C11 C12 119.56(17) . . ?
C10 C11 C12 120.61(16) . . ?
F10 C18 C13 119.17(16) . . ?
F10 C18 C17 117.85(16) . . ?
C17 C18 C13 122.97(17) . . ?
F15 C12 C7 119.48(16) . . ?
F15 C12 C11 117.58(16) . . ?
C11 C12 C7 122.86(17) . . ?
F1 C2 C1 116.73(15) . . ?
F1 C2 C3 117.91(16) . . ?
C3 C2 C1 125.36(17) . . ?
F18 C22 C23 120.87(16) . . ?
F18 C22 C21 120.85(16) . . ?
C23 C22 C21 118.28(16) . . ?
F12 C9 C10 120.19(16) . . ?
F12 C9 C8 120.24(16) . . ?
C8 C9 C10 119.56(17) . . ?
F16 C20 C19 116.54(15) . . ?
F16 C20 C21 117.62(15) . . ?
C21 C20 C19 125.81(16) . . ?
F6 C14 C13 117.95(16) . . ?
F6 C14 C15 118.89(17) . . ?
C15 C14 C13 123.16(17) . . ?
F11 C8 C7 117.39(15) . . ?
F11 C8 C9 118.63(16) . . ?
C9 C8 C7 123.93(16) . . ?
F19 C23 C24 118.83(16) . . ?
F19 C23 C22 119.77(16) . . ?
C22 C23 C24 121.39(16) . . ?
N1 C1 C2 116.94(15) . . ?
N1 C1 C6 129.49(16) . . ?
C2 C1 C6 113.44(16) . . ?
F17 C21 C22 120.81(16) . . ?
F17 C21 C20 120.23(16) . . ?
C20 C21 C22 118.96(16) . . ?
O2 C25 H25A 109.1 . . ?
O2 C25 H25B 109.1 . . ?
O2 C25 C26 112.39(14) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
F5 C6 C1 120.02(16) . . ?
F5 C6 C5 117.64(16) . . ?
C5 C6 C1 122.33(17) . . ?
F9 C17 C18 119.93(18) . . ?
F9 C17 C16 120.12(17) . . ?
C16 C17 C18 119.95(17) . . ?
F2 C3 C2 121.13(17) . . ?
F2 C3 C4 120.40(17) . . ?
C2 C3 C4 118.46(18) . . ?
F3 C4 C3 119.94(18) . . ?
F3 C4 C5 120.98(18) . . ?
C5 C4 C3 119.08(17) . . ?
F4 C5 C6 119.30(18) . . ?
F4 C5 C4 119.62(17) . . ?
C4 C5 C6 121.07(17) . . ?
F8 C16 C17 120.28(18) . . ?
F8 C16 C15 120.47(19) . . ?
C15 C16 C17 119.25(17) . . ?
O2 C27 H27A 109.1 . . ?
O2 C27 H27B 109.1 . . ?
O2 C27 C28 112.49(17) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
F7 C15 C14 120.57(18) . . ?
F7 C15 C16 119.63(18) . . ?
C14 C15 C16 119.78(18) . . ?
O1 C29 H29A 108.8 . . ?
O1 C29 H29B 108.8 . . ?
O1 C29 C30 113.81(18) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C31 H31A 109.1 . . ?
O1 C31 H31B 109.1 . . ?
O1 C31 C32 112.7(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_date_sample_data_collection 2017-08-17
_olex2_submission_original_sample_id hasj170817a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hasj180302a
_database_code_depnum_ccdc_archive 'CCDC 1905406'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen-Nuremberg
Germany
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C144 H144 F80 N16 Si16 Sr8), 2(C6 H6)'
_chemical_formula_sum            'C48 H48 F20 N4 Si4 Sr2'
_chemical_formula_weight         1348.50
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'
Si Si 0.2541 0.3302 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5188(2)
_cell_length_b                   20.5028(3)
_cell_length_c                   23.2272(2)
_cell_angle_alpha                99.6880(10)
_cell_angle_beta                 99.7680(10)
_cell_angle_gamma                102.2650(10)
_cell_volume                     5610.49(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43497
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.7100
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.269
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.2785
_exptl_crystal_size_mid          0.2206
_exptl_crystal_size_min          0.1705
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.951
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471   57.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -66.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471   38.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471  -38.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1471 -125.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  125.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  133.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  -30.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00  133.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  -30.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
  8 omega   77.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   30.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00  138.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  -77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  125.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   30.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610 -125.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  -61.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 14 omega   22.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610  -94.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 15 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471  -57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471  125.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 18 omega -117.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471  -77.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
 19 omega   76.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   61.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 20 omega   76.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   61.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 21 omega   77.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   30.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 22 omega   76.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   61.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 23 omega   77.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   30.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 24 omega   76.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   61.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 25 omega   79.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   45.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
 26 omega   76.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   61.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 27 omega -117.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1471  -77.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
 28 omega    9.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1471   77.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
 29 omega    9.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1471   77.0000  120.0000 108

#__ type_ start__ end____ width___ exp.time_
 30 omega    9.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1471   77.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
 31 omega   76.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9610   61.0000   60.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18858
_reflns_number_total             21992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1460
_refine_ls_number_reflns         21992
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+4.6880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C97 \\sim C91 \\sim C92
\\sim C93 \\sim C94 \\sim C96 \\sim C95: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C92, C93, C94, C95, C96, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, C99, C100, C101, C102, C97
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=
 Sof(C102)=Sof(H102)=Sof(C97)=Sof(H97)=1-FVAR(1)
 Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=
 Sof(C96)=Sof(H96)=Sof(C91)=Sof(H91)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C85(H85), C86(H86), C88(H88), C89(H89), C87(H87), C76(H76), C77(H77),
 C90(H90), C79(H79), C78(H78), C82(H82), C80(H80), C81(H81), C84(H84), C83(H83),
  C73(H73), C75(H75), C74(H74), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C91(H91), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C97(H97)
5.b Fitted hexagon refined as free rotating group:
 C92(C93,C94,C95,C96,C91), C98(C99,C100,C101,C102,C97)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C71(H71A,H71B,H71C), C27(H27A,H27B,H27C), C69(H69A,H69B,
 H69C), C34(H34A,H34B,H34C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C33(H33A,
 H33B,H33C), C66(H66A,H66B,H66C), C29(H29A,H29B,H29C), C70(H70A,H70B,H70C),
 C68(H68A,H68B,H68C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C72(H72A,H72B,
 H72C), C25(H25A,H25B,H25C), C65(H65A,H65B,H65C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C28(H28A,H28B,H28C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C),
 C26(H26A,H26B,H26C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr3 Sr 0.87445(2) 0.65443(2) 0.33180(2) 0.01728(7) Uani 1 1 d . . . . .
Sr1 Sr 0.62843(2) 0.90396(2) 0.83286(2) 0.01796(7) Uani 1 1 d . . . . .
Sr4 Sr 0.88684(2) 0.59210(2) 0.16509(2) 0.01680(7) Uani 1 1 d . . . . .
Sr2 Sr 0.62825(2) 0.84371(2) 0.66356(2) 0.01759(7) Uani 1 1 d . . . . .
Si6 Si 1.07804(5) 0.74222(3) 0.27265(3) 0.01790(13) Uani 1 1 d . . . . .
Si8 Si 0.65613(5) 0.64040(4) 0.20328(3) 0.02002(14) Uani 1 1 d . . . . .
Si4 Si 0.40158(5) 0.89028(4) 0.71070(3) 0.01935(14) Uani 1 1 d . . . . .
Si5 Si 1.10865(6) 0.60000(4) 0.27546(3) 0.02011(14) Uani 1 1 d . . . . .
Si1 Si 0.85923(6) 0.85328(4) 0.76835(3) 0.02049(14) Uani 1 1 d . . . . .
Si2 Si 0.82283(5) 0.99457(3) 0.77068(3) 0.01801(14) Uani 1 1 d . . . . .
Si7 Si 0.68965(5) 0.50926(3) 0.23926(3) 0.01847(14) Uani 1 1 d . . . . .
Si3 Si 0.44365(5) 0.75807(4) 0.74201(3) 0.01931(14) Uani 1 1 d . . . . .
F25 F 0.83869(12) 0.69227(8) 0.56302(6) 0.0227(3) Uani 1 1 d . . . . .
F5 F 0.63119(12) 0.94889(8) 1.06823(6) 0.0239(3) Uani 1 1 d . . . . .
F21 F 0.66876(12) 0.61889(8) 0.35723(6) 0.0234(3) Uani 1 1 d . . . . .
F10 F 0.82699(11) 0.95392(8) 0.91987(6) 0.0202(3) Uani 1 1 d . . . . .
F1 F 0.43054(12) 0.86508(9) 0.86800(6) 0.0251(3) Uani 1 1 d . . . . .
F9 F 1.02429(11) 0.93797(8) 0.97602(6) 0.0250(3) Uani 1 1 d . . . . .
F11 F 0.42469(11) 0.79733(7) 0.57588(6) 0.0197(3) Uani 1 1 d . . . . .
F35 F 0.91488(12) 0.56003(8) -0.06691(6) 0.0253(3) Uani 1 1 d . . . . .
F16 F 0.61660(12) 0.80467(8) 0.42662(6) 0.0239(3) Uani 1 1 d . . . . .
F20 F 0.82123(12) 0.87782(8) 0.62687(6) 0.0230(3) Uani 1 1 d . . . . .
F6 F 0.63893(13) 0.81475(8) 1.03331(7) 0.0275(3) Uani 1 1 d . . . . .
F40 F 0.69122(12) 0.55295(8) 0.06822(7) 0.0240(3) Uani 1 1 d . . . . .
F36 F 0.91999(13) 0.69550(8) -0.02595(7) 0.0291(3) Uani 1 1 d . . . . .
F30 F 1.06500(11) 0.69850(8) 0.42673(6) 0.0211(3) Uani 1 1 d . . . . .
F19 F 1.00681(12) 0.85846(9) 0.59049(7) 0.0289(3) Uani 1 1 d . . . . .
F31 F 1.08799(12) 0.62685(8) 0.13878(6) 0.0245(3) Uani 1 1 d . . . . .
F26 F 0.84024(13) 0.55839(8) 0.52502(7) 0.0276(3) Uani 1 1 d . . . . .
F12 F 0.22724(12) 0.81422(9) 0.51904(7) 0.0288(3) Uani 1 1 d . . . . .
F24 F 0.64276(13) 0.70731(8) 0.58625(6) 0.0284(3) Uani 1 1 d . . . . .
F23 F 0.45784(13) 0.68015(9) 0.49788(8) 0.0346(4) Uani 1 1 d . . . . .
F15 F 0.61546(13) 0.93853(8) 0.46536(7) 0.0294(3) Uani 1 1 d . . . . .
F8 F 1.03117(13) 0.86185(9) 1.06182(7) 0.0308(4) Uani 1 1 d . . . . .
F3 F 0.24479(13) 0.93018(9) 1.02030(7) 0.0319(4) Uani 1 1 d . . . . .
F2 F 0.24109(12) 0.88093(9) 0.90192(7) 0.0321(4) Uani 1 1 d . . . . .
F29 F 1.25018(12) 0.67856(9) 0.49344(8) 0.0330(4) Uani 1 1 d . . . . .
F34 F 1.10755(14) 0.54187(8) -0.09164(7) 0.0299(3) Uani 1 1 d . . . . .
F33 F 1.29455(13) 0.56750(9) -0.00423(8) 0.0356(4) Uani 1 1 d . . . . .
F18 F 0.99991(12) 0.81390(8) 0.47132(7) 0.0281(3) Uani 1 1 d . . . . .
F22 F 0.47231(12) 0.63476(9) 0.38196(7) 0.0328(4) Uani 1 1 d . . . . .
F17 F 0.80182(13) 0.78509(9) 0.39194(7) 0.0292(3) Uani 1 1 d . . . . .
F7 F 0.83642(14) 0.80177(9) 1.08972(7) 0.0327(4) Uani 1 1 d . . . . .
F32 F 1.28126(13) 0.60933(10) 0.11234(7) 0.0368(4) Uani 1 1 d . . . . .
F4 F 0.44172(13) 0.96447(9) 1.10082(7) 0.0308(4) Uani 1 1 d . . . . .
F13 F 0.22323(14) 0.89084(10) 0.43424(7) 0.0373(4) Uani 1 1 d . . . . .
F39 F 0.50690(13) 0.57168(10) -0.00112(8) 0.0393(4) Uani 1 1 d . . . . .
F14 F 0.41887(15) 0.95258(9) 0.40846(7) 0.0373(4) Uani 1 1 d . . . . .
F27 F 1.02378(16) 0.54039(10) 0.59121(8) 0.0400(4) Uani 1 1 d . . . . .
F28 F 1.23068(14) 0.60004(11) 0.57727(8) 0.0428(4) Uani 1 1 d . . . . .
F37 F 0.73824(15) 0.71406(10) -0.09355(8) 0.0401(4) Uani 1 1 d . . . . .
F38 F 0.52987(15) 0.65154(11) -0.08335(8) 0.0474(5) Uani 1 1 d . . . . .
N5 N 0.85708(16) 0.64504(11) 0.43868(9) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.89991(16) 0.60676(11) 0.05835(9) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.62927(16) 0.89615(11) 0.94208(9) 0.0183(4) Uani 1 1 d . . . . .
N7 N 1.02639(16) 0.65657(10) 0.26655(9) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.62274(16) 0.85447(11) 0.55423(9) 0.0172(4) Uani 1 1 d . . . . .
N4 N 0.48708(16) 0.84014(11) 0.73391(9) 0.0167(4) Uani 1 1 d . . . . .
N8 N 0.73904(16) 0.59120(10) 0.23134(9) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.77337(16) 0.90846(10) 0.76328(9) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.8162(2) 0.85723(13) 0.56704(10) 0.0180(5) Uani 1 1 d . . . . .
C37 C 0.76125(19) 0.65098(12) 0.45857(10) 0.0155(4) Uani 1 1 d . . . . .
C21 C 0.9118(2) 0.84692(13) 0.54974(11) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.53795(19) 0.90191(13) 0.96655(10) 0.0176(5) Uani 1 1 d . . . . .
C55 C 0.99376(19) 0.59925(12) 0.03768(10) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.4338(2) 0.88785(13) 0.92714(11) 0.0198(5) Uani 1 1 d . . . . .
C19 C 0.71208(19) 0.84693(12) 0.52858(10) 0.0163(5) Uani 1 1 d . . . . .
C38 C 0.6624(2) 0.63905(13) 0.41518(10) 0.0182(5) Uani 1 1 d . . . . .
C56 C 1.0924(2) 0.60804(13) 0.08016(10) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.5356(2) 0.92778(13) 1.02605(10) 0.0193(5) Uani 1 1 d . . . . .
C24 C 0.7124(2) 0.82269(13) 0.46851(11) 0.0189(5) Uani 1 1 d . . . . .
C42 C 0.74889(19) 0.67417(13) 0.51677(10) 0.0188(5) Uani 1 1 d . . . . .
C22 C 0.9084(2) 0.82438(13) 0.49010(12) 0.0218(5) Uani 1 1 d . . . . .
C41 C 0.6484(2) 0.68328(14) 0.52913(11) 0.0220(5) Uani 1 1 d . . . . .
C4 C 0.3382(2) 0.92090(14) 1.00240(12) 0.0233(5) Uani 1 1 d . . . . .
C59 C 1.1043(2) 0.56589(14) -0.03432(11) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.4383(2) 0.93692(14) 1.04321(11) 0.0229(5) Uani 1 1 d . . . . .
C40 C 0.5538(2) 0.67040(14) 0.48483(12) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.72493(19) 0.88853(12) 0.97632(10) 0.0163(5) Uani 1 1 d . . . . .
C43 C 0.94576(19) 0.63368(13) 0.47635(10) 0.0165(5) Uani 1 1 d . . . . .
C60 C 1.0045(2) 0.57605(13) -0.02093(11) 0.0197(5) Uani 1 1 d . . . . .
C15 C 0.3227(2) 0.84311(14) 0.50491(11) 0.0218(5) Uani 1 1 d . . . . .
C39 C 0.5618(2) 0.64806(14) 0.42676(11) 0.0232(5) Uani 1 1 d . . . . .
C13 C 0.5269(2) 0.86338(13) 0.52024(10) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.8077(2) 0.81154(13) 0.44987(11) 0.0205(5) Uani 1 1 d . . . . .
C10 C 0.9331(2) 0.87029(14) 1.03436(11) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.9295(2) 0.90904(13) 0.99106(10) 0.0199(5) Uani 1 1 d . . . . .
C49 C 0.8117(2) 0.61871(13) 0.02041(10) 0.0179(5) Uani 1 1 d . . . . .
C57 C 1.1919(2) 0.59816(14) 0.06760(12) 0.0234(5) Uani 1 1 d . . . . .
C14 C 0.4237(2) 0.83446(13) 0.53272(10) 0.0180(5) Uani 1 1 d . . . . .
C31 C 0.7346(2) 1.04132(13) 0.81291(11) 0.0242(5) Uani 1 1 d . . . . .
H31A H 0.655396 1.022941 0.793477 0.036 Uiso 1 1 calc GR . . . .
H31B H 0.756603 1.090113 0.812833 0.036 Uiso 1 1 calc GR . . . .
H31C H 0.746146 1.035040 0.854213 0.036 Uiso 1 1 calc GR . . . .
C44 C 1.0539(2) 0.66134(13) 0.46972(11) 0.0193(5) Uani 1 1 d . . . . .
C58 C 1.1990(2) 0.57725(14) 0.00967(12) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.8285(2) 0.91726(13) 0.96381(10) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.3361(2) 0.89643(14) 0.94330(11) 0.0229(5) Uani 1 1 d . . . . .
C45 C 1.1492(2) 0.65067(14) 0.50242(12) 0.0241(5) Uani 1 1 d . . . . .
C16 C 0.3211(2) 0.88260(15) 0.46238(11) 0.0246(5) Uani 1 1 d . . . . .
C71 C 1.0372(2) 0.51559(14) 0.22166(12) 0.0283(6) Uani 1 1 d . . . . .
H71A H 0.958331 0.502650 0.224036 0.042 Uiso 1 1 calc GR . . . .
H71B H 1.073984 0.480273 0.232292 0.042 Uiso 1 1 calc GR . . . .
H71C H 1.042344 0.520184 0.180837 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.5205(2) 0.90424(13) 0.47777(11) 0.0210(5) Uani 1 1 d . . . . .
C53 C 0.6089(2) 0.60090(15) -0.00792(12) 0.0269(6) Uani 1 1 d . . . . .
C48 C 0.9405(2) 0.59198(14) 0.51816(11) 0.0212(5) Uani 1 1 d . . . . .
C50 C 0.8191(2) 0.66181(14) -0.02014(11) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.7336(2) 0.84862(13) 1.01994(10) 0.0192(5) Uani 1 1 d . . . . .
C27 C 0.4780(2) 0.94882(13) 0.66770(11) 0.0245(5) Uani 1 1 d . . . . .
H27A H 0.550969 0.974486 0.692644 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.433710 0.980744 0.656967 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.488867 0.921494 0.631265 0.037 Uiso 1 1 calc GR . . . .
C69 C 0.9901(2) 0.79073(13) 0.31346(12) 0.0252(5) Uani 1 1 d . . . . .
H69A H 0.910937 0.772313 0.294047 0.038 Uiso 1 1 calc GR . . . .
H69B H 1.012657 0.839198 0.312285 0.038 Uiso 1 1 calc GR . . . .
H69C H 1.001336 0.785738 0.355134 0.038 Uiso 1 1 calc GR . . . .
C54 C 0.7029(2) 0.59054(13) 0.02602(11) 0.0203(5) Uani 1 1 d . . . . .
C34 C 0.7874(2) 0.76909(14) 0.71527(12) 0.0293(6) Uani 1 1 d . . . . .
H34A H 0.710167 0.754741 0.720010 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.827463 0.734538 0.724131 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.787343 0.774245 0.674073 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.4203(2) 0.91298(14) 0.44900(11) 0.0259(6) Uani 1 1 d . . . . .
C64 C 0.6996(2) 0.44448(14) 0.17381(11) 0.0272(5) Uani 1 1 d . . . . .
H64A H 0.664871 0.454981 0.136532 0.041 Uiso 1 1 calc GR . . . .
H64B H 0.660782 0.398751 0.176807 0.041 Uiso 1 1 calc GR . . . .
H64C H 0.778500 0.446012 0.174047 0.041 Uiso 1 1 calc GR . . . .
C62 C 0.7414(2) 0.70011(13) 0.16441(11) 0.0255(5) Uani 1 1 d . . . . .
H62A H 0.810690 0.726609 0.192390 0.038 Uiso 1 1 calc GR . . . .
H62B H 0.697903 0.731237 0.150791 0.038 Uiso 1 1 calc GR . . . .
H62C H 0.759515 0.673330 0.129954 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.8341(2) 0.84048(14) 1.04855(11) 0.0222(5) Uani 1 1 d . . . . .
C47 C 1.0348(2) 0.58121(15) 0.55178(11) 0.0263(6) Uani 1 1 d . . . . .
C46 C 1.1393(2) 0.61083(15) 0.54454(12) 0.0284(6) Uani 1 1 d . . . . .
C51 C 0.7261(2) 0.67260(15) -0.05478(12) 0.0280(6) Uani 1 1 d . . . . .
C33 C 0.9706(2) 1.03267(15) 0.81399(13) 0.0310(6) Uani 1 1 d . . . . .
H33A H 0.980943 1.016711 0.851544 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.985127 1.082598 0.822744 0.046 Uiso 1 1 calc GR . . . .
H33C H 1.022642 1.018579 0.790276 0.046 Uiso 1 1 calc GR . . . .
C66 C 0.7818(2) 0.49425(13) 0.30725(11) 0.0253(5) Uani 1 1 d . . . . .
H66A H 0.860437 0.507651 0.304544 0.038 Uiso 1 1 calc GR . . . .
H66B H 0.761721 0.445753 0.308640 0.038 Uiso 1 1 calc GR . . . .
H66C H 0.770739 0.521621 0.343607 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.4519(2) 0.69428(14) 0.67535(12) 0.0290(6) Uani 1 1 d . . . . .
H29A H 0.411211 0.703315 0.638817 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.418439 0.648003 0.679474 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.530457 0.698334 0.673072 0.044 Uiso 1 1 calc GR . . . .
C70 C 1.2541(2) 0.62289(16) 0.26131(13) 0.0320(6) Uani 1 1 d . . . . .
H70A H 1.252750 0.643383 0.226084 0.048 Uiso 1 1 calc GR . . . .
H70B H 1.281727 0.581589 0.254318 0.048 Uiso 1 1 calc GR . . . .
H70C H 1.303625 0.655639 0.296165 0.048 Uiso 1 1 calc GR . . . .
C68 C 1.2254(2) 0.77964(16) 0.31656(14) 0.0357(7) Uani 1 1 d . . . . .
H68A H 1.234587 0.763918 0.354253 0.054 Uiso 1 1 calc GR . . . .
H68B H 1.240827 0.829599 0.325034 0.054 Uiso 1 1 calc GR . . . .
H68C H 1.277679 0.764927 0.293287 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.5429(2) 0.74429(14) 0.80782(12) 0.0281(6) Uani 1 1 d . . . . .
H30A H 0.620093 0.758514 0.802985 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.525275 0.695811 0.809438 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.534405 0.771446 0.844975 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.8889(3) 0.83217(15) 0.84366(11) 0.0324(6) Uani 1 1 d . . . . .
H36A H 0.936669 0.872602 0.872505 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.927127 0.795082 0.841643 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.818342 0.817762 0.856351 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.6205(2) 0.64176(16) -0.04920(12) 0.0312(6) Uani 1 1 d . . . . .
C72 C 1.1278(3) 0.57942(15) 0.35148(12) 0.0316(6) Uani 1 1 d . . . . .
H72A H 1.175806 0.619346 0.380821 0.047 Uiso 1 1 calc GR . . . .
H72B H 1.162744 0.540939 0.351266 0.047 Uiso 1 1 calc GR . . . .
H72C H 1.054738 0.567187 0.362150 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.3732(3) 0.94992(16) 0.77317(12) 0.0339(6) Uani 1 1 d . . . . .
H25A H 0.328829 0.923569 0.796292 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.331655 0.980480 0.756739 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.444249 0.976999 0.799250 0.051 Uiso 1 1 calc GR . . . .
C65 C 0.5419(2) 0.48512(15) 0.24883(13) 0.0301(6) Uani 1 1 d . . . . .
H65A H 0.528384 0.521612 0.277677 0.045 Uiso 1 1 calc GR . . . .
H65B H 0.529378 0.442633 0.263546 0.045 Uiso 1 1 calc GR . . . .
H65C H 0.490448 0.478472 0.210291 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.8138(3) 1.02185(14) 0.69710(12) 0.0309(6) Uani 1 1 d . . . . .
H32A H 0.868287 1.005764 0.676315 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.830185 1.071788 0.704091 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.738268 1.002217 0.672497 0.046 Uiso 1 1 calc GR . . . .
C85 C 0.9063(3) 0.65051(16) -0.19071(15) 0.0389(7) Uani 1 1 d . . . . .
H85 H 0.926201 0.666735 -0.148589 0.047 Uiso 1 1 calc R . . . .
C35 C 1.0001(2) 0.87841(17) 0.74885(14) 0.0361(7) Uani 1 1 d . . . . .
H35A H 0.993057 0.900102 0.714351 0.054 Uiso 1 1 calc GR . . . .
H35B H 1.028046 0.837627 0.739018 0.054 Uiso 1 1 calc GR . . . .
H35C H 1.052658 0.910594 0.783044 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.2986(2) 0.73186(15) 0.75534(13) 0.0332(6) Uani 1 1 d . . . . .
H28A H 0.285906 0.768017 0.784867 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.289960 0.689570 0.770377 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.243956 0.724303 0.717755 0.050 Uiso 1 1 calc GR . . . .
C86 C 0.9855(3) 0.66337(17) -0.22489(16) 0.0414(7) Uani 1 1 d . . . . .
H86 H 1.060042 0.688107 -0.206391 0.050 Uiso 1 1 calc R . . . .
C63 C 0.6146(3) 0.69890(17) 0.26111(13) 0.0379(7) Uani 1 1 d . . . . .
H63A H 0.563309 0.671999 0.280806 0.057 Uiso 1 1 calc GR . . . .
H63B H 0.577332 0.729672 0.242088 0.057 Uiso 1 1 calc GR . . . .
H63C H 0.681436 0.725791 0.290848 0.057 Uiso 1 1 calc GR . . . .
C67 C 1.0719(3) 0.76909(15) 0.19884(12) 0.0321(6) Uani 1 1 d . . . . .
H67A H 1.128834 0.754084 0.179439 0.048 Uiso 1 1 calc GR . . . .
H67B H 1.086132 0.818939 0.205491 0.048 Uiso 1 1 calc GR . . . .
H67C H 0.997669 0.748243 0.173141 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.2615(2) 0.84359(16) 0.66267(12) 0.0315(6) Uani 1 1 d . . . . .
H26A H 0.269844 0.805359 0.633664 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.229756 0.874831 0.641384 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.211455 0.826131 0.687806 0.047 Uiso 1 1 calc GR . . . .
C88 C 0.8473(3) 0.60352(17) -0.31311(15) 0.0401(7) Uani 1 1 d . . . . .
H88 H 0.827257 0.587339 -0.355239 0.048 Uiso 1 1 calc R . . . .
C61 C 0.5236(2) 0.59143(17) 0.14868(13) 0.0354(7) Uani 1 1 d . . . . .
H61A H 0.536445 0.550323 0.125478 0.053 Uiso 1 1 calc GR . . . .
H61B H 0.500513 0.620114 0.121604 0.053 Uiso 1 1 calc GR . . . .
H61C H 0.464697 0.578257 0.170442 0.053 Uiso 1 1 calc GR . . . .
C89 C 0.7682(3) 0.59050(17) -0.27906(16) 0.0420(8) Uani 1 1 d . . . . .
H89 H 0.693842 0.565515 -0.297625 0.050 Uiso 1 1 calc R . . . .
C87 C 0.9554(3) 0.63997(17) -0.28627(16) 0.0416(8) Uani 1 1 d . . . . .
H87 H 1.009366 0.649010 -0.310016 0.050 Uiso 1 1 calc R . . . .
C76 C 0.1062(3) 0.99205(18) 0.51557(19) 0.0502(9) Uani 1 1 d . . . . .
H76 H 0.179863 0.986390 0.526272 0.060 Uiso 1 1 calc R . . . .
C77 C 0.0562(3) 0.98217(19) 0.45632(18) 0.0510(9) Uani 1 1 d . . . . .
H77 H 0.095621 0.969947 0.426314 0.061 Uiso 1 1 calc R . . . .
C90 C 0.7978(3) 0.61396(17) -0.21783(16) 0.0407(8) Uani 1 1 d . . . . .
H90 H 0.743572 0.605021 -0.194212 0.049 Uiso 1 1 calc R . . . .
C79 C 0.6713(4) 0.8906(2) 0.31003(18) 0.0585(11) Uani 1 1 d . . . . .
H79 H 0.699658 0.900604 0.351990 0.070 Uiso 1 1 calc R . . . .
C78 C -0.0500(3) 0.98980(18) 0.44023(18) 0.0509(9) Uani 1 1 d . . . . .
H78 H -0.084685 0.982740 0.399249 0.061 Uiso 1 1 calc R . . . .
C82 C 0.5912(5) 0.8634(2) 0.18894(18) 0.0602(12) Uani 1 1 d . . . . .
H82 H 0.563066 0.853837 0.146980 0.072 Uiso 1 1 calc R . . . .
C80 C 0.5587(4) 0.8736(2) 0.2880(2) 0.0581(11) Uani 1 1 d . . . . .
H80 H 0.508537 0.870766 0.314434 0.070 Uiso 1 1 calc R . . . .
C81 C 0.5176(4) 0.8604(2) 0.2267(2) 0.0620(11) Uani 1 1 d . . . . .
H81 H 0.439312 0.849342 0.210982 0.074 Uiso 1 1 calc R . . . .
C84 C 0.7439(4) 0.8934(2) 0.2717(2) 0.0598(11) Uani 1 1 d . . . . .
H84 H 0.822350 0.904863 0.287308 0.072 Uiso 1 1 calc R . . . .
C83 C 0.7032(4) 0.8797(2) 0.2106(2) 0.0592(11) Uani 1 1 d . . . . .
H83 H 0.753292 0.881676 0.184093 0.071 Uiso 1 1 calc R . . . .
C73 C 0.5946(4) 0.4952(3) 0.5359(3) 0.0851(18) Uani 1 1 d . . . . .
H73 H 0.660780 0.491604 0.560730 0.102 Uiso 1 1 calc R . . . .
C75 C 0.4846(5) 0.4810(2) 0.4394(2) 0.0792(16) Uani 1 1 d . . . . .
H75 H 0.474064 0.467546 0.397238 0.095 Uiso 1 1 calc R . . . .
C74 C 0.5784(4) 0.4767(2) 0.4757(3) 0.0748(16) Uani 1 1 d . . . . .
H74 H 0.634029 0.460427 0.458624 0.090 Uiso 1 1 calc R . . . .
C92 C 1.1708(5) 0.7600(5) -0.0150(6) 0.055(3) Uani 0.498(16) 1 d . U P A 1
H92 H 1.099692 0.769302 -0.025406 0.066 Uiso 0.498(16) 1 calc R . P A 1
C93 C 1.2236(10) 0.7714(5) 0.0448(5) 0.057(3) Uani 0.498(16) 1 d G U P A 1
H93 H 1.188510 0.788582 0.075217 0.068 Uiso 0.498(16) 1 calc R . P A 1
C94 C 1.3276(10) 0.7578(5) 0.0601(3) 0.057(3) Uani 0.498(16) 1 d G U P A 1
H94 H 1.363690 0.765640 0.100919 0.069 Uiso 0.498(16) 1 calc R . P A 1
C95 C 1.3789(5) 0.7327(5) 0.0156(6) 0.055(3) Uani 0.498(16) 1 d G U P A 1
H95 H 1.450052 0.723420 0.025998 0.066 Uiso 0.498(16) 1 calc R . P A 1
C96 C 1.3262(10) 0.7213(4) -0.0442(5) 0.052(3) Uani 0.498(16) 1 d G U P A 1
H96 H 1.361236 0.704140 -0.074625 0.062 Uiso 0.498(16) 1 calc R . P A 1
C91 C 1.2221(9) 0.7349(4) -0.0595(3) 0.056(3) Uani 0.498(16) 1 d G U P A 1
H91 H 1.186056 0.727081 -0.100328 0.068 Uiso 0.498(16) 1 calc R . P A 1
C98 C 1.1810(6) 0.7425(6) -0.0318(5) 0.065(3) Uani 0.502(16) 1 d . U P A 2
H98 H 1.113007 0.740757 -0.058133 0.078 Uiso 0.502(16) 1 calc R . P A 2
C99 C 1.1909(7) 0.7604(6) 0.0297(5) 0.053(3) Uani 0.502(16) 1 d G U P A 2
H99 H 1.129667 0.770753 0.045337 0.063 Uiso 0.502(16) 1 calc R . P A 2
C100 C 1.2903(10) 0.7630(5) 0.0682(3) 0.062(3) Uani 0.502(16) 1 d G U P A 2
H100 H 1.297078 0.775143 0.110247 0.074 Uiso 0.502(16) 1 calc R . P A 2
C101 C 1.3799(5) 0.7478(5) 0.0453(6) 0.064(3) Uani 0.502(16) 1 d G U P A 2
H101 H 1.447829 0.749537 0.071689 0.077 Uiso 0.502(16) 1 calc R . P A 2
C102 C 1.3700(9) 0.7299(4) -0.0161(7) 0.062(3) Uani 0.502(16) 1 d G U P A 2
H102 H 1.431171 0.719541 -0.031780 0.075 Uiso 0.502(16) 1 calc R . P A 2
C97 C 1.2705(12) 0.7273(4) -0.0547(3) 0.061(3) Uani 0.502(16) 1 d G U P A 2
H97 H 1.263761 0.715151 -0.096692 0.073 Uiso 0.502(16) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sr3 F21 2.7156(15) . ?
Sr3 F30 2.8280(15) . ?
Sr3 F17 3.1876(16) . ?
Sr3 N5 2.5639(19) . ?
Sr3 N7 2.623(2) . ?
Sr3 N8 2.589(2) . ?
Sr1 F10 2.7982(14) . ?
Sr1 F1 2.7396(15) . ?
Sr1 F4 3.2385(17) 2_677 ?
Sr1 N1 2.5673(19) . ?
Sr1 N4 2.598(2) . ?
Sr1 N3 2.624(2) . ?
Sr4 F40 2.8969(15) . ?
Sr4 F31 2.6699(15) . ?
Sr4 F34 3.0010(16) 2_765 ?
Sr4 N6 2.5752(19) . ?
Sr4 N7 2.632(2) . ?
Sr4 N8 2.599(2) . ?
Sr2 F11 2.8468(14) . ?
Sr2 F20 2.6896(15) . ?
Sr2 F24 3.1168(16) . ?
Sr2 N2 2.5766(19) . ?
Sr2 N4 2.601(2) . ?
Sr2 N3 2.634(2) . ?
Si6 N7 1.710(2) . ?
Si6 C69 1.898(3) . ?
Si6 C68 1.879(3) . ?
Si6 C67 1.881(3) . ?
Si8 N8 1.719(2) . ?
Si8 C62 1.896(3) . ?
Si8 C63 1.863(3) . ?
Si8 C61 1.876(3) . ?
Si4 N4 1.718(2) . ?
Si4 C27 1.895(3) . ?
Si4 C25 1.868(3) . ?
Si4 C26 1.871(3) . ?
Si5 N7 1.722(2) . ?
Si5 C71 1.895(3) . ?
Si5 C70 1.880(3) . ?
Si5 C72 1.872(3) . ?
Si1 N3 1.723(2) . ?
Si1 C34 1.886(3) . ?
Si1 C36 1.867(3) . ?
Si1 C35 1.883(3) . ?
Si2 N3 1.711(2) . ?
Si2 C31 1.898(3) . ?
Si2 C33 1.880(3) . ?
Si2 C32 1.879(3) . ?
Si7 N8 1.715(2) . ?
Si7 C64 1.883(3) . ?
Si7 C66 1.902(2) . ?
Si7 C65 1.872(3) . ?
Si3 N4 1.707(2) . ?
Si3 C29 1.884(3) . ?
Si3 C30 1.900(3) . ?
Si3 C28 1.875(3) . ?
F25 C42 1.354(3) . ?
F5 C6 1.349(3) . ?
F21 C38 1.361(3) . ?
F10 C8 1.365(3) . ?
F1 C2 1.365(3) . ?
F9 C9 1.339(3) . ?
F11 C14 1.357(3) . ?
F35 C60 1.351(3) . ?
F16 C24 1.348(3) . ?
F20 C20 1.369(3) . ?
F6 C12 1.353(3) . ?
F40 C54 1.353(3) . ?
F36 C50 1.345(3) . ?
F30 C44 1.362(3) . ?
F19 C21 1.338(3) . ?
F31 C56 1.365(3) . ?
F26 C48 1.347(3) . ?
F12 C15 1.336(3) . ?
F24 C41 1.354(3) . ?
F23 C40 1.335(3) . ?
F15 C18 1.349(3) . ?
F8 C10 1.344(3) . ?
F3 C4 1.345(3) . ?
F2 C3 1.337(3) . ?
F29 C45 1.338(3) . ?
F34 C59 1.350(3) . ?
F33 C58 1.337(3) . ?
F18 C22 1.338(3) . ?
F22 C39 1.339(3) . ?
F17 C23 1.347(3) . ?
F7 C11 1.342(3) . ?
F32 C57 1.341(3) . ?
F4 C5 1.352(3) . ?
F13 C16 1.345(3) . ?
F39 C53 1.338(3) . ?
F14 C17 1.343(3) . ?
F27 C47 1.345(3) . ?
F28 C46 1.343(3) . ?
F37 C51 1.344(3) . ?
F38 C52 1.342(3) . ?
N5 C37 1.378(3) . ?
N5 C43 1.379(3) . ?
N6 C55 1.370(3) . ?
N6 C49 1.383(3) . ?
N1 C1 1.378(3) . ?
N1 C7 1.374(3) . ?
N2 C19 1.378(3) . ?
N2 C13 1.384(3) . ?
C20 C21 1.371(3) . ?
C20 C19 1.402(3) . ?
C37 C38 1.404(3) . ?
C37 C42 1.401(3) . ?
C21 C22 1.375(4) . ?
C1 C2 1.403(3) . ?
C1 C6 1.402(3) . ?
C55 C56 1.402(3) . ?
C55 C60 1.403(3) . ?
C2 C3 1.375(4) . ?
C19 C24 1.401(3) . ?
C38 C39 1.374(3) . ?
C56 C57 1.374(3) . ?
C6 C5 1.383(3) . ?
C24 C23 1.385(3) . ?
C42 C41 1.380(3) . ?
C22 C23 1.382(4) . ?
C41 C40 1.375(4) . ?
C4 C5 1.377(4) . ?
C4 C3 1.374(4) . ?
C59 C60 1.387(4) . ?
C59 C58 1.376(4) . ?
C40 C39 1.377(4) . ?
C7 C8 1.405(3) . ?
C7 C12 1.410(3) . ?
C43 C44 1.397(3) . ?
C43 C48 1.398(3) . ?
C15 C14 1.380(3) . ?
C15 C16 1.379(4) . ?
C13 C14 1.401(3) . ?
C13 C18 1.400(3) . ?
C10 C9 1.383(3) . ?
C10 C11 1.380(4) . ?
C9 C8 1.373(3) . ?
C49 C50 1.397(3) . ?
C49 C54 1.399(3) . ?
C57 C58 1.365(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 C45 1.381(3) . ?
C45 C46 1.381(4) . ?
C16 C17 1.377(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C18 C17 1.380(4) . ?
C53 C54 1.378(3) . ?
C53 C52 1.381(4) . ?
C48 C47 1.381(3) . ?
C50 C51 1.379(4) . ?
C12 C11 1.377(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C47 C46 1.371(4) . ?
C51 C52 1.377(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.382(5) . ?
C85 C90 1.386(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C86 H86 0.9500 . ?
C86 C87 1.384(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C88 H88 0.9500 . ?
C88 C89 1.378(5) . ?
C88 C87 1.381(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C89 H89 0.9500 . ?
C89 C90 1.381(5) . ?
C87 H87 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.374(6) . ?
C76 C78 1.384(5) 2_576 ?
C77 H77 0.9500 . ?
C77 C78 1.368(5) . ?
C90 H90 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.362(7) . ?
C79 C84 1.376(6) . ?
C78 H78 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.375(7) . ?
C82 C83 1.355(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(6) . ?
C81 H81 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.383(6) . ?
C83 H83 0.9500 . ?
C73 H73 0.9500 . ?
C73 C75 1.362(8) 2_666 ?
C73 C74 1.353(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.353(8) . ?
C74 H74 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C92 C91 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C91 1.3900 . ?
C91 H91 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C98 C97 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C97 1.3900 . ?
C97 H97 0.9500 . ?

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
F21 Sr3 F30 119.06(4) . . ?
F21 Sr3 F17 68.69(4) . . ?
F30 Sr3 F17 85.44(4) . . ?
N5 Sr3 F21 60.23(5) . . ?
N5 Sr3 F30 59.40(5) . . ?
N5 Sr3 F17 71.48(5) . . ?
N5 Sr3 N7 138.39(6) . . ?
N5 Sr3 N8 129.35(6) . . ?
N7 Sr3 F21 156.83(5) . . ?
N7 Sr3 F30 82.53(5) . . ?
N7 Sr3 F17 125.15(5) . . ?
N8 Sr3 F21 73.87(5) . . ?
N8 Sr3 F30 161.97(5) . . ?
N8 Sr3 F17 111.90(5) . . ?
N8 Sr3 N7 83.25(6) . . ?
F10 Sr1 F4 84.12(4) . 2_677 ?
F1 Sr1 F10 119.11(4) . . ?
F1 Sr1 F4 69.15(5) . 2_677 ?
N1 Sr1 F10 59.78(5) . . ?
N1 Sr1 F1 59.99(5) . . ?
N1 Sr1 F4 71.08(6) . 2_677 ?
N1 Sr1 N4 131.67(6) . . ?
N1 Sr1 N3 136.60(6) . . ?
N4 Sr1 F10 161.42(5) . . ?
N4 Sr1 F1 76.07(5) . . ?
N4 Sr1 F4 112.68(5) . 2_677 ?
N4 Sr1 N3 83.06(6) . . ?
N3 Sr1 F10 80.58(5) . . ?
N3 Sr1 F1 158.57(6) . . ?
N3 Sr1 F4 124.90(5) . 2_677 ?
F40 Sr4 F34 73.27(4) . 2_765 ?
F31 Sr4 F40 118.32(4) . . ?
F31 Sr4 F34 80.09(5) . 2_765 ?
N6 Sr4 F40 58.19(5) . . ?
N6 Sr4 F31 60.75(5) . . ?
N6 Sr4 F34 70.94(6) . 2_765 ?
N6 Sr4 N7 128.46(6) . . ?
N6 Sr4 N8 137.21(6) . . ?
N7 Sr4 F40 160.61(5) . . ?
N7 Sr4 F31 73.83(5) . . ?
N7 Sr4 F34 125.47(5) . 2_765 ?
N8 Sr4 F40 83.19(5) . . ?
N8 Sr4 F31 156.41(5) . . ?
N8 Sr4 F34 117.76(5) . 2_765 ?
N8 Sr4 N7 82.90(6) . . ?
F11 Sr2 F24 74.19(4) . . ?
F20 Sr2 F11 118.46(4) . . ?
F20 Sr2 F24 76.24(4) . . ?
N2 Sr2 F11 58.88(5) . . ?
N2 Sr2 F20 60.51(5) . . ?
N2 Sr2 F24 69.52(5) . . ?
N2 Sr2 N4 135.71(6) . . ?
N2 Sr2 N3 131.40(6) . . ?
N4 Sr2 F11 80.82(5) . . ?
N4 Sr2 F20 159.26(6) . . ?
N4 Sr2 F24 119.08(5) . . ?
N4 Sr2 N3 82.81(6) . . ?
N3 Sr2 F11 160.49(5) . . ?
N3 Sr2 F20 76.76(5) . . ?
N3 Sr2 F24 123.57(5) . . ?
N7 Si6 C69 109.09(11) . . ?
N7 Si6 C68 116.13(12) . . ?
N7 Si6 C67 114.06(12) . . ?
C68 Si6 C69 104.80(13) . . ?
C68 Si6 C67 106.33(14) . . ?
C67 Si6 C69 105.55(12) . . ?
N8 Si8 C62 107.93(11) . . ?
N8 Si8 C63 114.57(11) . . ?
N8 Si8 C61 115.10(13) . . ?
C63 Si8 C62 103.96(13) . . ?
C63 Si8 C61 106.37(15) . . ?
C61 Si8 C62 108.19(12) . . ?
N4 Si4 C27 107.89(11) . . ?
N4 Si4 C25 113.92(11) . . ?
N4 Si4 C26 115.88(12) . . ?
C25 Si4 C27 104.10(13) . . ?
C25 Si4 C26 105.86(14) . . ?
C26 Si4 C27 108.46(12) . . ?
N7 Si5 C71 108.81(11) . . ?
N7 Si5 C70 118.04(12) . . ?
N7 Si5 C72 113.69(11) . . ?
C70 Si5 C71 105.17(13) . . ?
C72 Si5 C71 105.33(13) . . ?
C72 Si5 C70 104.79(13) . . ?
N3 Si1 C34 109.08(11) . . ?
N3 Si1 C36 113.78(12) . . ?
N3 Si1 C35 117.88(13) . . ?
C36 Si1 C34 105.27(13) . . ?
C36 Si1 C35 105.15(14) . . ?
C35 Si1 C34 104.62(14) . . ?
N3 Si2 C31 109.33(11) . . ?
N3 Si2 C33 116.20(12) . . ?
N3 Si2 C32 113.21(12) . . ?
C33 Si2 C31 104.80(13) . . ?
C32 Si2 C31 105.94(12) . . ?
C32 Si2 C33 106.56(14) . . ?
N8 Si7 C64 111.68(11) . . ?
N8 Si7 C66 108.80(11) . . ?
N8 Si7 C65 116.86(12) . . ?
C64 Si7 C66 105.82(12) . . ?
C65 Si7 C64 106.14(13) . . ?
C65 Si7 C66 106.90(12) . . ?
N4 Si3 C29 111.83(11) . . ?
N4 Si3 C30 108.74(11) . . ?
N4 Si3 C28 116.53(12) . . ?
C29 Si3 C30 105.48(13) . . ?
C28 Si3 C29 106.65(14) . . ?
C28 Si3 C30 106.97(12) . . ?
C38 F21 Sr3 116.21(13) . . ?
C8 F10 Sr1 111.11(13) . . ?
C2 F1 Sr1 115.22(13) . . ?
C14 F11 Sr2 111.58(13) . . ?
C20 F20 Sr2 116.21(13) . . ?
C54 F40 Sr4 111.91(13) . . ?
C44 F30 Sr3 110.87(13) . . ?
C56 F31 Sr4 116.15(13) . . ?
C41 F24 Sr2 137.72(15) . . ?
C59 F34 Sr4 136.29(15) . 2_765 ?
C23 F17 Sr3 130.43(14) . . ?
C5 F4 Sr1 134.40(15) . 2_677 ?
C37 N5 Sr3 121.15(14) . . ?
C37 N5 C43 120.10(19) . . ?
C43 N5 Sr3 118.75(14) . . ?
C55 N6 Sr4 119.42(14) . . ?
C55 N6 C49 119.25(19) . . ?
C49 N6 Sr4 121.24(15) . . ?
C1 N1 Sr1 121.10(15) . . ?
C7 N1 Sr1 118.20(14) . . ?
C7 N1 C1 120.65(19) . . ?
Sr3 N7 Sr4 96.09(6) . . ?
Si6 N7 Sr3 102.15(9) . . ?
Si6 N7 Sr4 115.29(9) . . ?
Si6 N7 Si5 124.02(12) . . ?
Si5 N7 Sr3 115.63(9) . . ?
Si5 N7 Sr4 100.63(9) . . ?
C19 N2 Sr2 120.05(14) . . ?
C19 N2 C13 120.10(19) . . ?
C13 N2 Sr2 119.71(14) . . ?
Sr1 N4 Sr2 97.81(6) . . ?
Si4 N4 Sr1 110.68(10) . . ?
Si4 N4 Sr2 104.92(9) . . ?
Si3 N4 Sr1 105.47(9) . . ?
Si3 N4 Sr2 108.70(10) . . ?
Si3 N4 Si4 125.76(12) . . ?
Sr3 N8 Sr4 97.75(6) . . ?
Si8 N8 Sr3 112.52(10) . . ?
Si8 N8 Sr4 104.18(9) . . ?
Si7 N8 Sr3 105.82(9) . . ?
Si7 N8 Sr4 108.99(10) . . ?
Si7 N8 Si8 124.32(12) . . ?
Sr1 N3 Sr2 96.32(6) . . ?
Si1 N3 Sr1 116.54(9) . . ?
Si1 N3 Sr2 100.32(9) . . ?
Si2 N3 Sr1 101.70(9) . . ?
Si2 N3 Sr2 116.17(9) . . ?
Si2 N3 Si1 123.16(12) . . ?
F20 C20 C21 117.8(2) . . ?
F20 C20 C19 116.7(2) . . ?
C21 C20 C19 125.4(2) . . ?
N5 C37 C38 117.4(2) . . ?
N5 C37 C42 129.0(2) . . ?
C42 C37 C38 113.2(2) . . ?
F19 C21 C20 120.3(2) . . ?
F19 C21 C22 120.6(2) . . ?
C20 C21 C22 119.1(2) . . ?
N1 C1 C2 117.5(2) . . ?
N1 C1 C6 128.6(2) . . ?
C6 C1 C2 113.5(2) . . ?
N6 C55 C56 117.6(2) . . ?
N6 C55 C60 129.2(2) . . ?
C56 C55 C60 112.8(2) . . ?
F1 C2 C1 116.8(2) . . ?
F1 C2 C3 118.0(2) . . ?
C3 C2 C1 125.2(2) . . ?
N2 C19 C20 117.5(2) . . ?
N2 C19 C24 128.8(2) . . ?
C24 C19 C20 113.3(2) . . ?
F21 C38 C37 116.8(2) . . ?
F21 C38 C39 118.2(2) . . ?
C39 C38 C37 125.1(2) . . ?
F31 C56 C55 116.8(2) . . ?
F31 C56 C57 117.8(2) . . ?
C57 C56 C55 125.4(2) . . ?
F5 C6 C1 120.2(2) . . ?
F5 C6 C5 117.5(2) . . ?
C5 C6 C1 122.2(2) . . ?
F16 C24 C19 120.5(2) . . ?
F16 C24 C23 116.9(2) . . ?
C23 C24 C19 122.5(2) . . ?
F25 C42 C37 120.2(2) . . ?
F25 C42 C41 117.4(2) . . ?
C41 C42 C37 122.4(2) . . ?
F18 C22 C21 121.0(2) . . ?
F18 C22 C23 120.5(2) . . ?
C21 C22 C23 118.5(2) . . ?
F24 C41 C42 119.4(2) . . ?
F24 C41 C40 118.7(2) . . ?
C40 C41 C42 121.9(2) . . ?
F3 C4 C5 120.2(2) . . ?
F3 C4 C3 121.0(2) . . ?
C3 C4 C5 118.8(2) . . ?
F34 C59 C60 119.1(2) . . ?
F34 C59 C58 119.3(2) . . ?
C58 C59 C60 121.6(2) . . ?
F4 C5 C6 119.7(2) . . ?
F4 C5 C4 118.9(2) . . ?
C4 C5 C6 121.4(2) . . ?
F23 C40 C41 120.8(2) . . ?
F23 C40 C39 121.2(2) . . ?
C41 C40 C39 118.0(2) . . ?
N1 C7 C8 118.5(2) . . ?
N1 C7 C12 127.9(2) . . ?
C8 C7 C12 113.3(2) . . ?
N5 C43 C44 118.1(2) . . ?
N5 C43 C48 127.2(2) . . ?
C44 C43 C48 114.5(2) . . ?
F35 C60 C55 120.4(2) . . ?
F35 C60 C59 117.0(2) . . ?
C59 C60 C55 122.5(2) . . ?
F12 C15 C14 120.9(2) . . ?
F12 C15 C16 119.9(2) . . ?
C16 C15 C14 119.2(2) . . ?
F22 C39 C38 120.2(2) . . ?
F22 C39 C40 120.4(2) . . ?
C38 C39 C40 119.4(2) . . ?
N2 C13 C14 118.0(2) . . ?
N2 C13 C18 127.3(2) . . ?
C18 C13 C14 114.4(2) . . ?
F17 C23 C24 119.8(2) . . ?
F17 C23 C22 118.9(2) . . ?
C22 C23 C24 121.2(2) . . ?
F8 C10 C9 120.5(2) . . ?
F8 C10 C11 120.9(2) . . ?
C11 C10 C9 118.6(2) . . ?
F9 C9 C10 119.9(2) . . ?
F9 C9 C8 120.6(2) . . ?
C8 C9 C10 119.5(2) . . ?
N6 C49 C50 126.7(2) . . ?
N6 C49 C54 118.1(2) . . ?
C50 C49 C54 114.9(2) . . ?
F32 C57 C56 119.7(2) . . ?
F32 C57 C58 120.6(2) . . ?
C58 C57 C56 119.7(2) . . ?
F11 C14 C15 118.7(2) . . ?
F11 C14 C13 117.4(2) . . ?
C15 C14 C13 123.9(2) . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F30 C44 C43 117.8(2) . . ?
F30 C44 C45 118.4(2) . . ?
C45 C44 C43 123.8(2) . . ?
F33 C58 C59 120.6(2) . . ?
F33 C58 C57 121.3(2) . . ?
C57 C58 C59 118.1(2) . . ?
F10 C8 C7 117.0(2) . . ?
F10 C8 C9 118.3(2) . . ?
C9 C8 C7 124.7(2) . . ?
F2 C3 C2 120.2(2) . . ?
F2 C3 C4 121.0(2) . . ?
C4 C3 C2 118.9(2) . . ?
F29 C45 C44 120.5(2) . . ?
F29 C45 C46 120.2(2) . . ?
C46 C45 C44 119.3(2) . . ?
F13 C16 C15 120.0(2) . . ?
F13 C16 C17 120.7(2) . . ?
C17 C16 C15 119.3(2) . . ?
Si5 C71 H71A 109.5 . . ?
Si5 C71 H71B 109.5 . . ?
Si5 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F15 C18 C13 119.5(2) . . ?
F15 C18 C17 117.8(2) . . ?
C17 C18 C13 122.6(2) . . ?
F39 C53 C54 120.5(2) . . ?
F39 C53 C52 120.0(2) . . ?
C54 C53 C52 119.6(2) . . ?
F26 C48 C43 119.7(2) . . ?
F26 C48 C47 117.6(2) . . ?
C47 C48 C43 122.7(2) . . ?
F36 C50 C49 119.9(2) . . ?
F36 C50 C51 117.4(2) . . ?
C51 C50 C49 122.7(2) . . ?
F6 C12 C7 119.0(2) . . ?
F6 C12 C11 117.9(2) . . ?
C11 C12 C7 123.1(2) . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C69 H69A 109.5 . . ?
Si6 C69 H69B 109.5 . . ?
Si6 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F40 C54 C49 117.5(2) . . ?
F40 C54 C53 119.3(2) . . ?
C53 C54 C49 123.3(2) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F14 C17 C16 119.2(2) . . ?
F14 C17 C18 120.2(2) . . ?
C16 C17 C18 120.6(2) . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si8 C62 H62A 109.5 . . ?
Si8 C62 H62B 109.5 . . ?
Si8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
F7 C11 C10 119.1(2) . . ?
F7 C11 C12 120.1(2) . . ?
C12 C11 C10 120.8(2) . . ?
F27 C47 C48 119.7(2) . . ?
F27 C47 C46 119.8(2) . . ?
C46 C47 C48 120.5(2) . . ?
F28 C46 C45 120.6(3) . . ?
F28 C46 C47 120.3(3) . . ?
C47 C46 C45 119.2(2) . . ?
F37 C51 C50 120.1(3) . . ?
F37 C51 C52 119.7(2) . . ?
C52 C51 C50 120.2(2) . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si5 C70 H70A 109.5 . . ?
Si5 C70 H70B 109.5 . . ?
Si5 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si6 C68 H68A 109.5 . . ?
Si6 C68 H68B 109.5 . . ?
Si6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F38 C52 C53 120.4(3) . . ?
F38 C52 C51 120.3(3) . . ?
C51 C52 C53 119.3(2) . . ?
Si5 C72 H72A 109.5 . . ?
Si5 C72 H72B 109.5 . . ?
Si5 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C86 C85 H85 120.0 . . ?
C86 C85 C90 120.1(3) . . ?
C90 C85 H85 120.0 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.5(3) . . ?
C87 C86 H86 120.2 . . ?
Si8 C63 H63A 109.5 . . ?
Si8 C63 H63B 109.5 . . ?
Si8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si6 C67 H67A 109.5 . . ?
Si6 C67 H67B 109.5 . . ?
Si6 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C89 C88 H88 119.9 . . ?
C89 C88 C87 120.3(3) . . ?
C87 C88 H88 119.9 . . ?
Si8 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
Si8 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 119.7(3) . . ?
C90 C89 H89 120.2 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(3) . . ?
C88 C87 H87 119.9 . . ?
C77 C76 H76 119.8 . . ?
C77 C76 C78 120.4(4) . 2_576 ?
C78 C76 H76 119.8 2_576 . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.4(4) . . ?
C78 C77 H77 119.8 . . ?
C85 C90 H90 119.9 . . ?
C89 C90 C85 120.2(3) . . ?
C89 C90 H90 119.9 . . ?
C80 C79 H79 119.9 . . ?
C80 C79 C84 120.2(4) . . ?
C84 C79 H79 119.9 . . ?
C76 C78 H78 120.4 2_576 . ?
C77 C78 C76 119.2(4) . 2_576 ?
C77 C78 H78 120.4 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C83 C82 C81 121.1(4) . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.7(4) . . ?
C81 C80 H80 120.2 . . ?
C82 C81 C80 119.5(4) . . ?
C82 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C79 C84 H84 119.9 . . ?
C79 C84 C83 120.2(4) . . ?
C83 C84 H84 119.9 . . ?
C82 C83 C84 119.3(4) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
C75 C73 H73 120.2 2_666 . ?
C74 C73 H73 120.2 . . ?
C74 C73 C75 119.5(5) . 2_666 ?
C73 C75 H75 120.4 2_666 . ?
C74 C75 C73 119.1(5) . 2_666 ?
C74 C75 H75 120.4 . . ?
C73 C74 C75 121.4(5) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 C95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C92 C91 H91 120.0 . . ?
C96 C91 C92 120.0 . . ?
C96 C91 H91 120.0 . . ?
C99 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 C101 120.0 . . ?
C97 C102 H102 120.0 . . ?
C98 C97 H97 120.0 . . ?
C102 C97 C98 120.0 . . ?
C102 C97 H97 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
