# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sm-484_12012024
_database_code_depnum_ccdc_archive 'CCDC 2326768'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H47 Ca I N2 O2, C6 H6'
_chemical_formula_sum            'C44 H53 Ca I N2 O2'
_chemical_formula_weight         808.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Ca N I'
_chemical_oxdiff_usercomment     '100 K'
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'
I I -0.3257 6.8362 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.14530(10)
_cell_length_b                   21.64110(10)
_cell_length_c                   16.45190(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.6200(10)
_cell_angle_gamma                90
_cell_volume                     3912.34(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32972
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      67.9910
_cell_measurement_theta_min      3.3940
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    7.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -12 -3 0.1623
0 8 -9 0.0592
-3 -12 -4 0.1652
3 11 4 0.1964
0 -8 8 0.0828
1 -4 10 0.0760
2 8 -9 0.0583
2 5 -10 0.0830
-2 -7 9 0.0629
-2 -4 10 0.0639
5 7 -7 0.0536
3 -1 -10 0.1236
5 -2 7 0.0934
4 -9 5 0.1035
-7 -2 5 0.0681
-5 5 8 0.1237
-4 6 -6 0.0797
-3 10 -4 0.1014
7 2 -1 0.0714
5 -9 -5 0.1309
-7 -2 2 0.0966
-6 6 6 0.1078
6 -2 5 0.0894
5 6 -7 0.0493

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
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
-2.1122 -12.3654 -3.3981 0.0294 0.1374 0.9901
0.1381 8.2138 -8.5748 0.2843 -0.9538 -0.0975
-2.6191 -11.6781 -3.7773 -0.0192 0.0528 0.9984
2.6300 11.2920 4.2947 0.0031 0.0013 -1.0000
-0.1984 -8.4538 8.4542 -0.2836 0.9514 0.1203
0.8041 -3.9359 9.8449 -0.2745 0.9252 -0.2622
2.4763 7.7087 -8.6387 0.5557 -0.8050 -0.2080
1.8140 4.8044 -9.9836 0.5664 -0.8220 0.0590
-2.2289 -6.5964 9.2604 -0.5649 0.8189 0.1014
-1.7283 -4.4435 10.0939 -0.5650 0.8202 -0.0899
4.5362 6.9443 -7.4511 0.7468 -0.5700 -0.3426
2.6306 -1.1119 -10.4234 0.7375 -0.5659 0.3685
4.8294 -1.6232 6.5608 0.2908 0.8196 -0.4936
3.9920 -8.5843 5.0020 0.3323 0.9428 0.0265
-6.6153 -2.4723 5.4667 -0.9455 0.1242 0.3010
-4.9197 4.6672 8.0986 -0.9364 0.1208 -0.3295
-4.4844 5.9622 -5.8539 -0.3257 -0.9258 0.1920
-3.4587 10.3941 -4.1398 -0.3264 -0.9235 -0.2014
7.1860 1.5124 -1.3093 0.8484 0.2509 -0.4661
4.8120 -8.9698 -5.2712 0.8521 0.2553 0.4569
-7.1708 -1.6682 2.3918 -0.8897 -0.1646 0.4259
-5.9228 6.0003 5.5121 -0.9566 -0.1794 -0.2296
5.7283 -1.5457 4.9219 0.4588 0.7479 -0.4797
5.0491 6.0781 -7.2476 0.8052 -0.4906 -0.3332

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 120.00  190
  2  ω     14.00 109.00   0.50    0.20    --   40.58  77.00  60.00  190
  3  ω     14.00 109.00   0.50    0.20    --   40.58  77.00   0.00  190
  4  ω     22.00 108.00   0.50    0.20    --   40.58  48.00 -30.00  172
  5  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00-150.00  120
  6  ω    -26.00  54.00   0.50    0.20    --   40.58 -48.00-178.00  160
  7  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00 150.00  120
  8  ω    105.00 170.00   0.50    0.50    --   96.35  96.00 -60.00  130
  9  ω     75.00 165.00   0.50    0.50    --   96.35  59.00   0.00  180
 10  ω     78.00 164.00   0.50    0.50    --   96.35  48.00 -30.00  172
 11  ω     83.00 164.00   0.50    0.50    --   96.35  33.00-120.00  162
 12  ω     81.00 167.00   0.50    0.50    --   96.35  25.00 -60.00  172
 13  ω     81.00 167.00   0.50    0.50    --   96.35  25.00  60.00  172
 14  ω     83.00 164.00   0.50    0.50    --   96.35  33.00  90.00  162
 15  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00  60.00  108
 16  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00 150.00  108
 17  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00  30.00  108
 18  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00  90.00   80
 19  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00  30.00   80
 20  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00   0.00   80
 21  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00 -60.00   80
 22  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00   0.00   54
 23  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00 -90.00   80
 24  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00-120.00  108
 25  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00-180.00  108
 26  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00-180.00   80
 27  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00-150.00   54
 28  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00  60.00   54
 29  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00  90.00   54
 30  ω     41.00 100.00   0.50    0.20    --   40.58-138.00  90.00  118
 31  ω     44.00 127.00   0.50    0.50    --   96.35-145.00  60.00  166
 32  ω     41.00 100.00   0.50    0.20    --   40.58-138.00-180.00  118
 33  ω    -31.00  30.00   0.50    0.20    --  -40.58  25.00-180.00  122
 34  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00-150.00  118
 35  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00 -30.00  118
 36  ω    -54.00  27.00   0.50    0.20    --  -40.58  48.00 -30.00  162
 37  ω    -43.00  26.00   0.50    0.20    --  -40.58  38.00  90.00  138
 38  ω    -43.00  26.00   0.50    0.20    --  -40.58  38.00 150.00  138
 39  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00  90.00  118
 40  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00  60.00  118
 41  ω    -84.00 -18.00   0.50    0.50    --  -82.50 117.00 -30.00  132
 42  ω    -54.00 -15.00   0.50    0.50    --  -82.50  48.00 -30.00   78
 43  ω    -47.00 -15.00   0.50    0.50    --  -82.50  42.00-150.00   64
 44  ω   -150.00 -64.00   0.50    0.50    --  -82.50 -48.00-178.00  172
 45  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 -90.00  190
 46  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-120.00  190
 47  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-150.00  190
 48  ω   -108.00 -22.00   0.50    0.20    --  -40.58 -48.00-178.00  172
 49  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 -60.00  190
 50  ω   -108.00 -17.00   0.50    0.20    --  -40.58 -64.00  30.00  182
 51  ω   -108.00 -17.00   0.50    0.20    --  -40.58 -64.00  90.00  182
 52  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1127237000
_diffrn_orient_matrix_UB_12      -0.0103051000
_diffrn_orient_matrix_UB_13      -0.0412070000
_diffrn_orient_matrix_UB_21      0.0568151000
_diffrn_orient_matrix_UB_22      -0.0408748000
_diffrn_orient_matrix_UB_23      0.0729918000
_diffrn_orient_matrix_UB_31      -0.0609118000
_diffrn_orient_matrix_UB_32      -0.0574062000
_diffrn_orient_matrix_UB_33      -0.0446054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6752
_reflns_number_total             7115
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+1.4592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O004, C019
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H01M(0.75) H01N(0.75) H01O(0.25) H01P(0.25) C01E(0.75) H01S(0.75)
 H01T(0.75) C1(0.25) H1A(0.25) H1B(0.25)
4.a Ternary CH refined with riding coordinates:
 C00B(H00E), C00P(H00P)
4.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D), C00K(H00H,H00I), C00R(H00J,H00K), C011(H01A,
 H01B), C013(H01F,H01G), C014(H01H,H01I), C019(H01M,H01N), C019(H01O,H01P),
 C01C(H01Q,H01R), C01E(H01S,H01T), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00D(H00F), C00G(H00G), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C010(H010), C015(HB), C017(HC), C018(HD), C01A(HE), C01B(HF), C01D(HG)
4.d Idealised Me refined as rotating group:
 C00W(H00R,H00S,H00W), C00Z(H00Z,H,HA), C012(H01C,H01D,H01E), C016(H01J,H01K,
 H01L)
;
_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
I001 I 0.57013(2) 0.32899(2) 0.50150(2) 0.01754(5) Uani 1 1 d . . . . .
Ca02 Ca 0.51694(3) 0.33388(2) 0.67805(2) 0.01291(8) Uani 1 1 d . . . . .
O003 O 0.66825(12) 0.30801(6) 0.79210(8) 0.0205(3) Uani 1 1 d . . . . .
O004 O 0.52838(12) 0.22101(6) 0.67473(8) 0.0205(3) Uani 1 1 d . . . . .
N005 N 0.54430(13) 0.49181(7) 0.63260(9) 0.0130(3) Uani 1 1 d . . . . .
N006 N 0.71651(13) 0.47410(7) 0.70617(9) 0.0135(3) Uani 1 1 d . . . . .
C007 C 0.26973(15) 0.35763(8) 0.61771(11) 0.0147(4) Uani 1 1 d . . . . .
C008 C 0.31525(15) 0.40943(9) 0.66664(11) 0.0144(4) Uani 1 1 d . . . . .
C009 C 0.32171(15) 0.47420(8) 0.63511(12) 0.0161(4) Uani 1 1 d . . . . .
H00A H 0.334506 0.502718 0.682830 0.019 Uiso 1 1 calc R U . . .
H00B H 0.242260 0.484623 0.601271 0.019 Uiso 1 1 calc R U . . .
C00A C 0.42191(15) 0.48572(9) 0.58340(11) 0.0155(4) Uani 1 1 d . . . . .
H00C H 0.422293 0.451090 0.544121 0.019 Uiso 1 1 calc R U . . .
H00D H 0.402440 0.523947 0.550817 0.019 Uiso 1 1 calc R U . . .
C00B C 0.87717(16) 0.40050(9) 0.62432(12) 0.0202(4) Uani 1 1 d . . . . .
H00E H 0.787481 0.404933 0.605691 0.024 Uiso 1 1 calc R U . . .
C00C C 0.82232(15) 0.44710(8) 0.75642(11) 0.0149(4) Uani 1 1 d . . . . .
C00D C 0.61164(16) 0.54553(8) 0.63173(11) 0.0154(4) Uani 1 1 d . . . . .
H00F H 0.585825 0.582912 0.603930 0.019 Uiso 1 1 calc R U . . .
C00E C 0.90333(16) 0.41353(9) 0.71654(12) 0.0181(4) Uani 1 1 d . . . . .
C00F C 0.26676(15) 0.30419(9) 0.67009(12) 0.0159(4) Uani 1 1 d . . . . .
C00G C 0.22803(16) 0.35127(9) 0.53158(12) 0.0176(4) Uani 1 1 d . . . . .
H00G H 0.229714 0.385629 0.495846 0.021 Uiso 1 1 calc R U . . .
C00H C 0.33657(15) 0.38929(9) 0.75021(11) 0.0163(4) Uani 1 1 d . . . . .
C00I C 0.60723(15) 0.44591(8) 0.67806(11) 0.0133(4) Uani 1 1 d . . . . .
C00J C 0.84472(16) 0.46083(9) 0.84071(12) 0.0170(4) Uani 1 1 d . . . . .
C00K C 0.77822(16) 0.27158(9) 0.79154(12) 0.0207(4) Uani 1 1 d . . . . .
H00H H 0.843338 0.297324 0.774782 0.025 Uiso 1 1 calc R U . . .
H00I H 0.761622 0.236320 0.752962 0.025 Uiso 1 1 calc R U . . .
C00L C 0.95375(17) 0.43884(9) 0.88604(13) 0.0222(4) Uani 1 1 d . . . . .
H00L H 0.971641 0.446744 0.943599 0.027 Uiso 1 1 calc R U . . .
C00M C 0.37648(16) 0.42081(10) 0.82577(12) 0.0212(4) Uani 1 1 d . . . . .
H00M H 0.398909 0.463159 0.825615 0.025 Uiso 1 1 calc R U . . .
C00N C 0.22269(16) 0.24729(9) 0.63540(13) 0.0207(4) Uani 1 1 d . . . . .
H00N H 0.220776 0.212055 0.669594 0.025 Uiso 1 1 calc R U . . .
C00O C 0.72044(16) 0.53437(9) 0.67787(11) 0.0165(4) Uani 1 1 d . . . . .
H00O H 0.787066 0.562208 0.689004 0.020 Uiso 1 1 calc R U . . .
C00P C 0.75868(17) 0.50095(9) 0.88105(12) 0.0194(4) Uani 1 1 d . . . . .
H00P H 0.676881 0.500010 0.845179 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.31645(16) 0.29375(10) 0.82994(12) 0.0224(4) Uani 1 1 d . . . . .
H00Q H 0.297569 0.251023 0.831947 0.027 Uiso 1 1 calc R U . . .
C00R C 0.77452(17) 0.30190(9) 0.92944(12) 0.0206(4) Uani 1 1 d . . . . .
H00J H 0.761310 0.287707 0.984464 0.025 Uiso 1 1 calc R U . . .
H00K H 0.834868 0.335865 0.936260 0.025 Uiso 1 1 calc R U . . .
C00S C 0.30830(16) 0.32412(9) 0.75346(13) 0.0177(4) Uani 1 1 d . . . . .
C00T C 0.18527(17) 0.29501(10) 0.50046(12) 0.0220(4) Uani 1 1 d . . . . .
H00T H 0.156906 0.291035 0.442955 0.026 Uiso 1 1 calc R U . . .
C00U C 1.03611(17) 0.40584(9) 0.84889(13) 0.0247(4) Uani 1 1 d . . . . .
H00U H 1.109934 0.391762 0.880921 0.030 Uiso 1 1 calc R U . . .
C00V C 1.01142(16) 0.39320(9) 0.76508(13) 0.0226(4) Uani 1 1 d . . . . .
H00V H 1.068627 0.370438 0.740277 0.027 Uiso 1 1 calc R U . . .
C00W C 0.7435(2) 0.47882(10) 0.96712(13) 0.0272(5) Uani 1 1 d . . . . .
H00R H 0.720076 0.435128 0.964649 0.041 Uiso 1 1 calc R U . . .
H00S H 0.680161 0.503295 0.986793 0.041 Uiso 1 1 calc R U . . .
H00W H 0.820635 0.483863 1.005036 0.041 Uiso 1 1 calc R U . . .
C00X C 0.38231(17) 0.38948(11) 0.89904(12) 0.0258(5) Uani 1 1 d . . . . .
H00X H 0.407548 0.410966 0.949349 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.35187(19) 0.32633(10) 0.90157(13) 0.0268(5) Uani 1 1 d . . . . .
H00Y H 0.355904 0.306161 0.953245 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.9129(2) 0.33507(9) 0.60225(14) 0.0262(5) Uani 1 1 d . . . . .
H00Z H 1.001194 0.329955 0.617595 0.039 Uiso 1 1 calc R U . . .
H H 0.889147 0.328492 0.542800 0.039 Uiso 1 1 calc R U . . .
HA H 0.871395 0.304891 0.632211 0.039 Uiso 1 1 calc R U . . .
C010 C 0.18252(17) 0.24303(9) 0.55191(13) 0.0237(4) Uani 1 1 d . . . . .
H010 H 0.152611 0.204717 0.528629 0.028 Uiso 1 1 calc R U . . .
C011 C 0.81502(17) 0.24890(10) 0.87941(12) 0.0214(4) Uani 1 1 d . . . . .
H01A H 0.904005 0.242276 0.893001 0.026 Uiso 1 1 calc R U . . .
H01B H 0.772550 0.210024 0.888784 0.026 Uiso 1 1 calc R U . . .
C012 C 0.80279(19) 0.56832(10) 0.88737(13) 0.0259(5) Uani 1 1 d . . . . .
H01C H 0.884538 0.570158 0.920317 0.039 Uiso 1 1 calc R U . . .
H01D H 0.746885 0.593298 0.913811 0.039 Uiso 1 1 calc R U . . .
H01E H 0.805100 0.584467 0.831997 0.039 Uiso 1 1 calc R U . . .
C013 C 0.65601(19) 0.32189(10) 0.87670(13) 0.0244(5) Uani 1 1 d . . . . .
H01F H 0.586601 0.298932 0.892500 0.029 Uiso 1 1 calc R U . . .
H01G H 0.642359 0.366668 0.883432 0.029 Uiso 1 1 calc R U . . .
C014 C 0.50670(19) 0.18329(10) 0.74372(14) 0.0250(5) Uani 1 1 d . . . . .
H01H H 0.418425 0.176851 0.742265 0.030 Uiso 1 1 calc R U . . .
H01I H 0.541487 0.203000 0.796745 0.030 Uiso 1 1 calc R U . . .
C015 C 0.87625(19) 0.06656(10) 0.69372(15) 0.0310(5) Uani 1 1 d . . . . .
HB H 0.832963 0.031149 0.670678 0.037 Uiso 1 1 calc R U . . .
C016 C 0.9410(2) 0.44760(10) 0.57602(13) 0.0301(5) Uani 1 1 d . . . . .
H01J H 0.913443 0.489382 0.586700 0.045 Uiso 1 1 calc R U . . .
H01K H 0.920865 0.438677 0.516908 0.045 Uiso 1 1 calc R U . . .
H01L H 1.029231 0.444772 0.593667 0.045 Uiso 1 1 calc R U . . .
C017 C 0.89450(19) 0.11572(11) 0.64407(14) 0.0299(5) Uani 1 1 d . . . . .
HC H 0.862669 0.114453 0.586809 0.036 Uiso 1 1 calc R U . . .
C018 C 0.9587(2) 0.16670(10) 0.67711(15) 0.0295(5) Uani 1 1 d . . . . .
HD H 0.971734 0.200291 0.642448 0.035 Uiso 1 1 calc R U . . .
C019 C 0.5537(2) 0.11585(10) 0.64029(14) 0.0299(5) Uani 1 1 d . . . . .
H01M H 0.470906 0.101088 0.617377 0.036 Uiso 0.75 1 calc R U P A 1
H01N H 0.614347 0.087005 0.623860 0.036 Uiso 0.75 1 calc R U P A 1
H01O H 0.631422 0.105082 0.622100 0.036 Uiso 0.25 1 calc R U P B 2
H01P H 0.492076 0.084027 0.620171 0.036 Uiso 0.25 1 calc R U P B 2
C01A C 1.0041(2) 0.16922(10) 0.76034(16) 0.0311(5) Uani 1 1 d . . . . .
HE H 1.048808 0.204351 0.782957 0.037 Uiso 1 1 calc R U . . .
C01B C 0.92109(19) 0.06893(11) 0.77705(16) 0.0357(6) Uani 1 1 d . . . . .
HF H 0.908441 0.035076 0.811399 0.043 Uiso 1 1 calc R U . . .
C01C C 0.5701(2) 0.12245(10) 0.73296(15) 0.0318(5) Uani 1 1 d . . . . .
H01Q H 0.657348 0.124263 0.757641 0.038 Uiso 1 1 calc R U . . .
H01R H 0.531140 0.087846 0.758076 0.038 Uiso 1 1 calc R U . . .
C01D C 0.9843(2) 0.12031(12) 0.81084(15) 0.0357(6) Uani 1 1 d . . . . .
HG H 1.014061 0.122082 0.868380 0.043 Uiso 1 1 calc R U . . .
C01E C 0.5742(3) 0.18173(16) 0.6120(2) 0.0224(7) Uani 0.75 1 d . . P C 1
H01S H 0.661559 0.189559 0.611563 0.027 Uiso 0.75 1 calc R U P C 1
H01T H 0.527758 0.189484 0.556229 0.027 Uiso 0.75 1 calc R U P C 1
C1 C 0.5110(11) 0.1795(5) 0.6109(7) 0.026(2) Uani 0.25 1 d . . P C 2
H1A H 0.556465 0.193226 0.567319 0.032 Uiso 0.25 1 calc R U P C 2
H1B H 0.423476 0.177885 0.586762 0.032 Uiso 0.25 1 calc R U P C 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
I001 Ca02 3.0618(4) . ?
Ca02 O003 2.3707(13) . ?
Ca02 O004 2.4471(13) . ?
Ca02 C007 2.8154(17) . ?
Ca02 C008 2.7605(17) . ?
Ca02 C00F 2.8430(17) . ?
Ca02 C00H 2.7723(17) . ?
Ca02 C00I 2.6250(18) . ?
Ca02 C00S 2.8205(19) . ?
O003 C00K 1.459(2) . ?
O003 C013 1.452(2) . ?
O004 C014 1.451(2) . ?
O004 C01E 1.491(4) . ?
O004 C1 1.372(11) . ?
N005 C00A 1.471(2) . ?
N005 C00D 1.385(2) . ?
N005 C00I 1.365(2) . ?
N006 C00C 1.446(2) . ?
N006 C00I 1.372(2) . ?
N006 C00O 1.388(2) . ?
C007 C008 1.423(3) . ?
C007 C00F 1.446(3) . ?
C007 C00G 1.422(3) . ?
C008 C009 1.501(3) . ?
C008 C00H 1.424(3) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00A 1.533(2) . ?
C00A H00C 0.9900 . ?
C00A H00D 0.9900 . ?
C00B H00E 1.0000 . ?
C00B C00E 1.523(3) . ?
C00B C00Z 1.531(3) . ?
C00B C016 1.538(3) . ?
C00C C00E 1.404(3) . ?
C00C C00J 1.399(3) . ?
C00D H00F 0.9500 . ?
C00D C00O 1.341(3) . ?
C00E C00V 1.400(3) . ?
C00F C00N 1.410(3) . ?
C00F C00S 1.438(3) . ?
C00G H00G 0.9500 . ?
C00G C00T 1.375(3) . ?
C00H C00M 1.423(3) . ?
C00H C00S 1.448(3) . ?
C00J C00L 1.399(3) . ?
C00J C00P 1.525(3) . ?
C00K H00H 0.9900 . ?
C00K H00I 0.9900 . ?
C00K C011 1.517(3) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.383(3) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.375(3) . ?
C00N H00N 0.9500 . ?
C00N C010 1.375(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 1.0000 . ?
C00P C00W 1.531(3) . ?
C00P C012 1.537(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.409(3) . ?
C00Q C00Y 1.373(3) . ?
C00R H00J 0.9900 . ?
C00R H00K 0.9900 . ?
C00R C011 1.523(3) . ?
C00R C013 1.517(3) . ?
C00T H00T 0.9500 . ?
C00T C010 1.411(3) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.387(3) . ?
C00V H00V 0.9500 . ?
C00W H00R 0.9800 . ?
C00W H00S 0.9800 . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.411(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9800 . ?
C00Z H 0.9800 . ?
C00Z HA 0.9800 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 H01I 0.9900 . ?
C014 C01C 1.519(3) . ?
C015 HB 0.9500 . ?
C015 C017 1.377(3) . ?
C015 C01B 1.379(3) . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 HC 0.9500 . ?
C017 C018 1.376(3) . ?
C018 HD 0.9500 . ?
C018 C01A 1.379(3) . ?
C019 H01M 0.9900 . ?
C019 H01N 0.9900 . ?
C019 H01O 0.9900 . ?
C019 H01P 0.9900 . ?
C019 C01C 1.512(3) . ?
C019 C01E 1.528(4) . ?
C019 C1 1.510(11) . ?
C01A HE 0.9500 . ?
C01A C01D 1.386(3) . ?
C01B HF 0.9500 . ?
C01B C01D 1.383(4) . ?
C01C H01Q 0.9900 . ?
C01C H01R 0.9900 . ?
C01D HG 0.9500 . ?
C01E H01S 0.9900 . ?
C01E H01T 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 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
O003 Ca02 I001 121.18(3) . . ?
O003 Ca02 O004 75.47(5) . . ?
O003 Ca02 C007 147.89(5) . . ?
O003 Ca02 C008 131.09(5) . . ?
O003 Ca02 C00F 123.06(5) . . ?
O003 Ca02 C00H 103.54(5) . . ?
O003 Ca02 C00I 89.78(5) . . ?
O003 Ca02 C00S 99.44(5) . . ?
O004 Ca02 I001 85.71(3) . . ?
O004 Ca02 C007 103.06(5) . . ?
O004 Ca02 C008 129.39(5) . . ?
O004 Ca02 C00F 80.08(5) . . ?
O004 Ca02 C00H 119.05(5) . . ?
O004 Ca02 C00I 154.23(5) . . ?
O004 Ca02 C00S 89.14(5) . . ?
C007 Ca02 I001 90.29(4) . . ?
C007 Ca02 C00F 29.60(5) . . ?
C007 Ca02 C00S 48.59(5) . . ?
C008 Ca02 I001 103.91(4) . . ?
C008 Ca02 C007 29.56(5) . . ?
C008 Ca02 C00F 49.42(5) . . ?
C008 Ca02 C00H 29.83(5) . . ?
C008 Ca02 C00S 49.65(5) . . ?
C00F Ca02 I001 107.00(4) . . ?
C00H Ca02 I001 133.66(4) . . ?
C00H Ca02 C007 48.33(5) . . ?
C00H Ca02 C00F 48.83(5) . . ?
C00H Ca02 C00S 30.00(5) . . ?
C00I Ca02 I001 84.09(4) . . ?
C00I Ca02 C007 100.60(5) . . ?
C00I Ca02 C008 76.16(5) . . ?
C00I Ca02 C00F 125.57(5) . . ?
C00I Ca02 C00H 84.60(5) . . ?
C00I Ca02 C00S 114.42(5) . . ?
C00S Ca02 I001 135.99(4) . . ?
C00S Ca02 C00F 29.42(6) . . ?
C00K O003 Ca02 127.59(11) . . ?
C013 O003 Ca02 122.77(11) . . ?
C013 O003 C00K 109.35(14) . . ?
C014 O004 Ca02 121.87(12) . . ?
C014 O004 C01E 109.97(18) . . ?
C01E O004 Ca02 127.57(15) . . ?
C1 O004 Ca02 132.1(5) . . ?
C1 O004 C014 102.1(5) . . ?
C00D N005 C00A 121.58(15) . . ?
C00I N005 C00A 125.50(15) . . ?
C00I N005 C00D 112.75(15) . . ?
C00I N006 C00C 127.35(15) . . ?
C00I N006 C00O 112.39(14) . . ?
C00O N006 C00C 120.21(14) . . ?
C008 C007 Ca02 73.08(10) . . ?
C008 C007 C00F 109.54(16) . . ?
C00F C007 Ca02 76.25(10) . . ?
C00G C007 Ca02 118.12(11) . . ?
C00G C007 C008 131.75(18) . . ?
C00G C007 C00F 118.71(17) . . ?
C007 C008 Ca02 77.36(10) . . ?
C007 C008 C009 125.00(16) . . ?
C007 C008 C00H 106.92(16) . . ?
C009 C008 Ca02 119.42(11) . . ?
C00H C008 Ca02 75.54(10) . . ?
C00H C008 C009 127.58(17) . . ?
C008 C009 H00A 108.5 . . ?
C008 C009 H00B 108.5 . . ?
C008 C009 C00A 115.16(15) . . ?
H00A C009 H00B 107.5 . . ?
C00A C009 H00A 108.5 . . ?
C00A C009 H00B 108.5 . . ?
N005 C00A C009 113.81(15) . . ?
N005 C00A H00C 108.8 . . ?
N005 C00A H00D 108.8 . . ?
C009 C00A H00C 108.8 . . ?
C009 C00A H00D 108.8 . . ?
H00C C00A H00D 107.7 . . ?
C00E C00B H00E 107.6 . . ?
C00E C00B C00Z 113.18(17) . . ?
C00E C00B C016 111.35(16) . . ?
C00Z C00B H00E 107.6 . . ?
C00Z C00B C016 109.22(16) . . ?
C016 C00B H00E 107.6 . . ?
C00E C00C N006 117.95(16) . . ?
C00J C00C N006 118.32(16) . . ?
C00J C00C C00E 123.42(17) . . ?
N005 C00D H00F 126.8 . . ?
C00O C00D N005 106.46(16) . . ?
C00O C00D H00F 126.8 . . ?
C00C C00E C00B 122.03(16) . . ?
C00V C00E C00B 120.88(17) . . ?
C00V C00E C00C 117.08(18) . . ?
C007 C00F Ca02 74.14(9) . . ?
C00N C00F Ca02 119.24(12) . . ?
C00N C00F C007 119.88(17) . . ?
C00N C00F C00S 133.03(18) . . ?
C00S C00F Ca02 74.42(10) . . ?
C00S C00F C007 107.03(16) . . ?
C007 C00G H00G 120.3 . . ?
C00T C00G C007 119.47(19) . . ?
C00T C00G H00G 120.3 . . ?
C008 C00H Ca02 74.63(10) . . ?
C008 C00H C00S 109.37(17) . . ?
C00M C00H Ca02 116.00(11) . . ?
C00M C00H C008 132.40(18) . . ?
C00M C00H C00S 118.23(17) . . ?
C00S C00H Ca02 76.84(10) . . ?
N005 C00I Ca02 120.68(12) . . ?
N005 C00I N006 101.96(15) . . ?
N006 C00I Ca02 136.85(12) . . ?
C00C C00J C00P 122.07(16) . . ?
C00L C00J C00C 116.84(17) . . ?
C00L C00J C00P 121.00(17) . . ?
O003 C00K H00H 110.7 . . ?
O003 C00K H00I 110.7 . . ?
O003 C00K C011 105.22(14) . . ?
H00H C00K H00I 108.8 . . ?
C011 C00K H00H 110.7 . . ?
C011 C00K H00I 110.7 . . ?
C00J C00L H00L 119.3 . . ?
C00U C00L C00J 121.44(19) . . ?
C00U C00L H00L 119.3 . . ?
C00H C00M H00M 120.3 . . ?
C00X C00M C00H 119.4(2) . . ?
C00X C00M H00M 120.3 . . ?
C00F C00N H00N 120.1 . . ?
C010 C00N C00F 119.75(19) . . ?
C010 C00N H00N 120.1 . . ?
N006 C00O H00O 126.8 . . ?
C00D C00O N006 106.44(16) . . ?
C00D C00O H00O 126.8 . . ?
C00J C00P H00P 108.0 . . ?
C00J C00P C00W 113.51(16) . . ?
C00J C00P C012 110.62(16) . . ?
C00W C00P H00P 108.0 . . ?
C00W C00P C012 108.54(16) . . ?
C012 C00P H00P 108.0 . . ?
C00S C00Q H00Q 120.2 . . ?
C00Y C00Q H00Q 120.2 . . ?
C00Y C00Q C00S 119.5(2) . . ?
H00J C00R H00K 109.2 . . ?
C011 C00R H00J 111.3 . . ?
C011 C00R H00K 111.3 . . ?
C013 C00R H00J 111.3 . . ?
C013 C00R H00K 111.3 . . ?
C013 C00R C011 102.35(16) . . ?
C00F C00S Ca02 76.16(10) . . ?
C00F C00S C00H 107.10(16) . . ?
C00H C00S Ca02 73.16(10) . . ?
C00Q C00S Ca02 119.53(12) . . ?
C00Q C00S C00F 132.39(18) . . ?
C00Q C00S C00H 120.36(19) . . ?
C00G C00T H00T 119.2 . . ?
C00G C00T C010 121.57(19) . . ?
C010 C00T H00T 119.2 . . ?
C00L C00U H00U 119.8 . . ?
C00L C00U C00V 120.32(18) . . ?
C00V C00U H00U 119.8 . . ?
C00E C00V H00V 119.5 . . ?
C00U C00V C00E 120.90(18) . . ?
C00U C00V H00V 119.5 . . ?
C00P C00W H00R 109.5 . . ?
C00P C00W H00S 109.5 . . ?
C00P C00W H00W 109.5 . . ?
H00R C00W H00S 109.5 . . ?
H00R C00W H00W 109.5 . . ?
H00S C00W H00W 109.5 . . ?
C00M C00X H00X 119.1 . . ?
C00M C00X C00Y 121.8(2) . . ?
C00Y C00X H00X 119.1 . . ?
C00Q C00Y C00X 120.55(19) . . ?
C00Q C00Y H00Y 119.7 . . ?
C00X C00Y H00Y 119.7 . . ?
C00B C00Z H00Z 109.5 . . ?
C00B C00Z H 109.5 . . ?
C00B C00Z HA 109.5 . . ?
H00Z C00Z H 109.5 . . ?
H00Z C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
C00N C010 C00T 120.64(19) . . ?
C00N C010 H010 119.7 . . ?
C00T C010 H010 119.7 . . ?
C00K C011 C00R 102.35(15) . . ?
C00K C011 H01A 111.3 . . ?
C00K C011 H01B 111.3 . . ?
C00R C011 H01A 111.3 . . ?
C00R C011 H01B 111.3 . . ?
H01A C011 H01B 109.2 . . ?
C00P C012 H01C 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
O003 C013 C00R 106.07(15) . . ?
O003 C013 H01F 110.5 . . ?
O003 C013 H01G 110.5 . . ?
C00R C013 H01F 110.5 . . ?
C00R C013 H01G 110.5 . . ?
H01F C013 H01G 108.7 . . ?
O004 C014 H01H 110.8 . . ?
O004 C014 H01I 110.8 . . ?
O004 C014 C01C 104.77(16) . . ?
H01H C014 H01I 108.9 . . ?
C01C C014 H01H 110.8 . . ?
C01C C014 H01I 110.8 . . ?
C017 C015 HB 120.1 . . ?
C017 C015 C01B 119.7(2) . . ?
C01B C015 HB 120.1 . . ?
C00B C016 H01J 109.5 . . ?
C00B C016 H01K 109.5 . . ?
C00B C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C015 C017 HC 119.9 . . ?
C018 C017 C015 120.2(2) . . ?
C018 C017 HC 119.9 . . ?
C017 C018 HD 119.9 . . ?
C017 C018 C01A 120.3(2) . . ?
C01A C018 HD 119.9 . . ?
H01M C019 H01N 109.1 . . ?
H01O C019 H01P 109.2 . . ?
C01C C019 H01M 111.2 . . ?
C01C C019 H01N 111.2 . . ?
C01C C019 H01O 111.3 . . ?
C01C C019 H01P 111.3 . . ?
C01C C019 C01E 102.7(2) . . ?
C01E C019 H01M 111.2 . . ?
C01E C019 H01N 111.2 . . ?
C1 C019 H01O 111.3 . . ?
C1 C019 H01P 111.3 . . ?
C1 C019 C01C 102.4(5) . . ?
C018 C01A HE 120.1 . . ?
C018 C01A C01D 119.7(2) . . ?
C01D C01A HE 120.1 . . ?
C015 C01B HF 119.8 . . ?
C015 C01B C01D 120.3(2) . . ?
C01D C01B HF 119.8 . . ?
C014 C01C H01Q 111.2 . . ?
C014 C01C H01R 111.2 . . ?
C019 C01C C014 102.68(17) . . ?
C019 C01C H01Q 111.2 . . ?
C019 C01C H01R 111.2 . . ?
H01Q C01C H01R 109.1 . . ?
C01A C01D HG 120.2 . . ?
C01B C01D C01A 119.7(2) . . ?
C01B C01D HG 120.2 . . ?
O004 C01E C019 103.6(2) . . ?
O004 C01E H01S 111.0 . . ?
O004 C01E H01T 111.0 . . ?
C019 C01E H01S 111.0 . . ?
C019 C01E H01T 111.0 . . ?
H01S C01E H01T 109.0 . . ?
O004 C1 C019 110.8(8) . . ?
O004 C1 H1A 109.5 . . ?
O004 C1 H1B 109.5 . . ?
C019 C1 H1A 109.5 . . ?
C019 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?

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
Ca02 O003 C00K C011 -159.00(12) . . . . ?
Ca02 O003 C013 C00R -176.33(12) . . . . ?
Ca02 O004 C014 C01C -157.83(13) . . . . ?
Ca02 O004 C01E C019 -177.60(13) . . . . ?
Ca02 O004 C1 C019 168.4(3) . . . . ?
Ca02 C007 C008 C009 117.23(16) . . . . ?
Ca02 C007 C008 C00H -70.39(11) . . . . ?
Ca02 C007 C00F C00N -114.99(16) . . . . ?
Ca02 C007 C00F C00S 67.73(12) . . . . ?
Ca02 C007 C00G C00T 89.68(18) . . . . ?
Ca02 C008 C009 C00A 21.2(2) . . . . ?
Ca02 C008 C00H C00M 111.39(19) . . . . ?
Ca02 C008 C00H C00S -69.71(12) . . . . ?
Ca02 C00F C00N C010 -87.88(19) . . . . ?
Ca02 C00F C00S C00H 67.17(12) . . . . ?
Ca02 C00F C00S C00Q -117.5(2) . . . . ?
Ca02 C00H C00M C00X -91.11(18) . . . . ?
Ca02 C00H C00S C00F -69.23(12) . . . . ?
Ca02 C00H C00S C00Q 114.81(16) . . . . ?
O003 C00K C011 C00R -32.87(19) . . . . ?
O004 C014 C01C C019 -33.8(2) . . . . ?
N005 C00D C00O N006 -0.3(2) . . . . ?
N006 C00C C00E C00B -5.3(3) . . . . ?
N006 C00C C00E C00V 173.57(16) . . . . ?
N006 C00C C00J C00L -174.06(16) . . . . ?
N006 C00C C00J C00P 2.5(3) . . . . ?
C007 C008 C009 C00A -73.9(2) . . . . ?
C007 C008 C00H Ca02 71.66(12) . . . . ?
C007 C008 C00H C00M -176.95(18) . . . . ?
C007 C008 C00H C00S 1.96(19) . . . . ?
C007 C00F C00N C010 -0.2(3) . . . . ?
C007 C00F C00S Ca02 -67.54(11) . . . . ?
C007 C00F C00S C00H -0.37(19) . . . . ?
C007 C00F C00S C00Q 174.92(19) . . . . ?
C007 C00G C00T C010 -0.5(3) . . . . ?
C008 C007 C00F Ca02 -66.13(12) . . . . ?
C008 C007 C00F C00N 178.88(16) . . . . ?
C008 C007 C00F C00S 1.60(19) . . . . ?
C008 C007 C00G C00T -178.33(18) . . . . ?
C008 C009 C00A N005 -77.1(2) . . . . ?
C008 C00H C00M C00X 176.26(18) . . . . ?
C008 C00H C00S Ca02 68.24(12) . . . . ?
C008 C00H C00S C00F -0.99(19) . . . . ?
C008 C00H C00S C00Q -176.95(16) . . . . ?
C009 C008 C00H Ca02 -116.21(17) . . . . ?
C009 C008 C00H C00M -4.8(3) . . . . ?
C009 C008 C00H C00S 174.08(16) . . . . ?
C00A N005 C00D C00O -175.79(16) . . . . ?
C00A N005 C00I Ca02 2.9(2) . . . . ?
C00A N005 C00I N006 176.03(15) . . . . ?
C00B C00E C00V C00U 179.05(18) . . . . ?
C00C N006 C00I Ca02 -6.8(3) . . . . ?
C00C N006 C00I N005 -178.16(16) . . . . ?
C00C N006 C00O C00D 178.28(15) . . . . ?
C00C C00E C00V C00U 0.2(3) . . . . ?
C00C C00J C00L C00U 0.9(3) . . . . ?
C00C C00J C00P C00W 141.67(18) . . . . ?
C00C C00J C00P C012 -96.0(2) . . . . ?
C00D N005 C00A C009 -118.92(17) . . . . ?
C00D N005 C00I Ca02 -172.45(11) . . . . ?
C00D N005 C00I N006 0.68(19) . . . . ?
C00E C00C C00J C00L -0.6(3) . . . . ?
C00E C00C C00J C00P 175.95(17) . . . . ?
C00F C007 C008 Ca02 68.19(12) . . . . ?
C00F C007 C008 C009 -174.58(15) . . . . ?
C00F C007 C008 C00H -2.19(19) . . . . ?
C00F C007 C00G C00T 0.5(2) . . . . ?
C00F C00N C010 C00T 0.2(3) . . . . ?
C00G C007 C008 Ca02 -112.88(19) . . . . ?
C00G C007 C008 C009 4.3(3) . . . . ?
C00G C007 C008 C00H 176.73(17) . . . . ?
C00G C007 C00F Ca02 114.78(15) . . . . ?
C00G C007 C00F C00N -0.2(2) . . . . ?
C00G C007 C00F C00S -177.49(15) . . . . ?
C00G C00T C010 C00N 0.1(3) . . . . ?
C00H C008 C009 C00A 115.32(19) . . . . ?
C00H C00M C00X C00Y 1.2(3) . . . . ?
C00I N005 C00A C009 66.1(2) . . . . ?
C00I N005 C00D C00O -0.2(2) . . . . ?
C00I N006 C00C C00E 84.5(2) . . . . ?
C00I N006 C00C C00J -101.7(2) . . . . ?
C00I N006 C00O C00D 0.8(2) . . . . ?
C00J C00C C00E C00B -178.77(17) . . . . ?
C00J C00C C00E C00V 0.1(3) . . . . ?
C00J C00L C00U C00V -0.6(3) . . . . ?
C00K O003 C013 C00R 9.4(2) . . . . ?
C00L C00J C00P C00W -41.9(2) . . . . ?
C00L C00J C00P C012 80.4(2) . . . . ?
C00L C00U C00V C00E 0.1(3) . . . . ?
C00M C00H C00S Ca02 -112.67(15) . . . . ?
C00M C00H C00S C00F 178.10(15) . . . . ?
C00M C00H C00S C00Q 2.1(2) . . . . ?
C00M C00X C00Y C00Q 0.8(3) . . . . ?
C00N C00F C00S Ca02 115.7(2) . . . . ?
C00N C00F C00S C00H -177.15(19) . . . . ?
C00N C00F C00S C00Q -1.9(3) . . . . ?
C00O N006 C00C C00E -92.6(2) . . . . ?
C00O N006 C00C C00J 81.2(2) . . . . ?
C00O N006 C00I Ca02 170.46(13) . . . . ?
C00O N006 C00I N005 -0.89(19) . . . . ?
C00P C00J C00L C00U -175.72(18) . . . . ?
C00S C00F C00N C010 176.30(18) . . . . ?
C00S C00H C00M C00X -2.6(2) . . . . ?
C00S C00Q C00Y C00X -1.2(3) . . . . ?
C00Y C00Q C00S Ca02 86.7(2) . . . . ?
C00Y C00Q C00S C00F -175.02(19) . . . . ?
C00Y C00Q C00S C00H -0.2(3) . . . . ?
C00Z C00B C00E C00C -139.64(18) . . . . ?
C00Z C00B C00E C00V 41.5(2) . . . . ?
C011 C00R C013 O003 -29.6(2) . . . . ?
C013 O003 C00K C011 14.9(2) . . . . ?
C013 C00R C011 C00K 37.79(19) . . . . ?
C014 O004 C01E C019 11.2(3) . . . . ?
C014 O004 C1 C019 -34.5(8) . . . . ?
C015 C017 C018 C01A -0.7(3) . . . . ?
C015 C01B C01D C01A -0.9(3) . . . . ?
C016 C00B C00E C00C 96.9(2) . . . . ?
C016 C00B C00E C00V -82.0(2) . . . . ?
C017 C015 C01B C01D -0.1(3) . . . . ?
C017 C018 C01A C01D -0.4(3) . . . . ?
C018 C01A C01D C01B 1.2(3) . . . . ?
C01B C015 C017 C018 0.9(3) . . . . ?
C01C C019 C01E O004 -31.8(3) . . . . ?
C01C C019 C1 O004 13.1(8) . . . . ?
C01E O004 C014 C01C 14.0(3) . . . . ?
C01E C019 C01C C014 40.3(2) . . . . ?
C1 O004 C014 C01C 42.1(6) . . . . ?
C1 C019 C01C C014 12.9(5) . . . . ?

_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_sm-466_a
_database_code_depnum_ccdc_archive 'CCDC 2326769'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H47 I N2 O2 Sr, C6 H6'
_chemical_formula_sum            'C44 H53 I N2 O2 Sr'
_chemical_formula_weight         856.40
_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'
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'
I I -0.3257 6.8362 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.13650(10)
_cell_length_b                   21.95920(10)
_cell_length_c                   16.44080(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.2670(10)
_cell_angle_gamma                90
_cell_volume                     3968.10(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33990
_cell_measurement_temperature    100.7(8)
_cell_measurement_theta_max      67.9500
_cell_measurement_theta_min      2.7140
_shelx_estimated_absorpt_T_max   0.263
_shelx_estimated_absorpt_T_min   0.052
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
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 dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.434
_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
0 -13 4 0.1672
0 9 -8 0.0381
0 5 10 0.1359
-6 -6 3 0.2981
0 -2 -11 0.0959
0 -13 4 0.1670
3 -11 4 0.2089
0 -1 10 0.1529
-6 1 -4 0.2303
-1 -3 10 0.1485
1 14 -3 0.1216
1 13 -4 0.1091
0 3 -10 0.0593
-6 -1 -5 0.2232

_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 120.00  190
  2  ω     14.00 109.00   0.50    0.20    --   40.58  77.00  60.00  190
  3  ω     14.00 109.00   0.50    0.20    --   40.58  77.00   0.00  190
  4  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 -60.00  190
  5  ω     14.00 109.00   0.50    0.20    --   40.58  77.00-180.00  190
  6  ω     18.00 108.00   0.50    0.20    --   40.58  64.00-150.00  180
  7  ω     14.00 109.00   0.50    0.20    --   40.58  77.00-120.00  190
  8  ω     18.00 108.00   0.50    0.20    --   40.58  64.00 150.00  180
  9  ω    105.00 170.00   0.50    0.28    --   96.35  96.00 150.00  130
 10  ω     99.00 160.00   0.50    0.28    --   96.35 117.00 -30.00  122
 11  ω    103.00 164.00   0.50    0.28    --   96.35 108.00 -47.00  122
 12  ω    105.00 170.00   0.50    0.28    --   96.35  96.00-150.00  130
 13  ω     72.00 164.00   0.50    0.28    --   96.35  68.00 -60.00  184
 14  ω     77.00 163.00   0.50    0.28    --   96.35  50.00   0.00  172
 15  ω     72.00 164.00   0.50    0.28    --   96.35  68.00  60.00  184
 16  ω     75.00 165.00   0.50    0.28    --   96.35  59.00  30.00  180
 17  ω     83.00 164.00   0.50    0.28    --   96.35  33.00 120.00  162
 18  ω     71.00 170.00   0.50    0.28    --   96.35  17.00 -90.00  198
 19  ω     41.00 100.00   0.50    0.20    --   40.58-138.00-150.00  118
 20  ω     21.00  79.00   0.50    0.20    --   40.58-108.00-144.00  116
 21  ω     33.00 110.00   0.50    0.28    --   96.35-117.00-180.00  154
 22  ω     29.00 108.00   0.50    0.28    --   96.35-108.00-144.00  158
 23  ω     33.00 110.00   0.50    0.28    --   96.35-117.00  30.00  154
 24  ω     33.00 110.00   0.50    0.28    --   96.35-117.00 -60.00  154
 25  ω     23.00 106.00   0.50    0.28    --   96.35 -96.00 -90.00  166
 26  ω     26.00 127.00   0.50    0.28    --   96.35 -87.00-150.00  202
 27  ω     29.00  83.00   0.50    0.28    --   96.35 -68.00 -60.00  108
 28  ω     30.00  57.00   0.50    0.28    --   96.35 -50.00  60.00   54
 29  ω     28.00  68.00   0.50    0.28    --   96.35 -59.00  30.00   80
 30  ω     28.00  68.00   0.50    0.28    --   96.35 -59.00 -90.00   80
 31  ω     30.00  57.00   0.50    0.28    --   96.35 -50.00-120.00   54
 32  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00-150.00  120
 33  ω    -35.00  24.00   0.50    0.20    --   40.58 -12.00-120.00  118
 34  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00 150.00  120
 35  ω   -108.00 -17.00   0.50    0.20    --  -40.58 -64.00   0.00  182
 36  ω   -150.00 -82.00   0.50    0.28    --  -82.50-108.00-144.00  136
 37  ω   -156.00 -83.00   0.50    0.28    --  -82.50 -96.00-150.00  146
 38  ω   -107.00 -25.00   0.50    0.20    --  -40.58 -38.00 -90.00  164
 39  ω   -107.00 -25.00   0.50    0.20    --  -40.58 -38.00  60.00  164
 40  ω    -83.00 -15.00   0.50    0.28    --  -82.50 108.00 -47.00  136
 41  ω    -79.00   1.00   0.50    0.20    --  -40.58 108.00 -47.00  160
 42  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00-180.00   64
 43  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00-150.00  118
 44  ω    -57.00  26.00   0.50    0.20    --  -40.58  50.00 -90.00  166
 45  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00-120.00  118
 46  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00  90.00   64
 47  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00 150.00   64
 48  ω    -31.00  30.00   0.50    0.20    --  -40.58  25.00 150.00  122
 49  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00  90.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_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                6719
_reflns_number_total             7013
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.73a 64-bit (release 27-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.059
_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)+(0.0558P)²+2.8457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C43 \\sim O2-C11
 with sigma of 0.02
 C29-C21 \\sim C29-C45
 with sigma of 0.02
 C21-C43 \\sim C45-C11
 with sigma of 0.02
 O2-C21 \\sim O2-C45
 with sigma of 0.04
 C29-C43 \\sim C29-C11
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C11, C21, C43, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H29C)=Sof(H29D)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H29A)=Sof(H29B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C11(H11A,H11B), C14(H14A,H14B), C17(H17A,H17B),
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C29(H29A,H29B), C29(H29C,H29D),
  C30(H30A,H30B), C43(H43A,H43B), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C15(H15), C18(H18), C22(H22), C24(H24), C28(H28),
 C34(H34), C40(H40), C42(H42), C44(H44), C46(H46), C9(H9), C13(H13), C31(H31),
 C33(H33), C35(H35), C39(H39)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.57670(2) 0.32886(2) 0.49268(2) 0.01827(8) Uani 1 1 d . . . . .
Sr1 Sr 0.52025(2) 0.33046(2) 0.67673(2) 0.01122(8) Uani 1 1 d . . . . .
O1 O 0.53275(18) 0.21380(8) 0.67048(11) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.67759(18) 0.30059(9) 0.79759(12) 0.0243(4) Uani 1 1 d D . . . .
N1 N 0.54498(19) 0.49236(10) 0.63336(12) 0.0116(4) Uani 1 1 d . . . . .
N2 N 0.71602(19) 0.47647(10) 0.70772(13) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.6086(2) 0.44773(12) 0.67907(15) 0.0125(5) Uani 1 1 d . . . . .
C2 C 0.5823(4) 0.17667(13) 0.6107(2) 0.0302(8) Uani 1 1 d . . . . .
H2A H 0.670484 0.184386 0.613840 0.036 Uiso 1 1 calc R U . . .
H2B H 0.541044 0.186041 0.554115 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3851(3) 0.38889(15) 0.89740(17) 0.0256(7) Uani 1 1 d . . . . .
H3 H 0.413699 0.409520 0.947573 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2649(2) 0.35953(12) 0.61659(15) 0.0123(5) Uani 1 1 d . . . . .
C5 C 0.5648(3) 0.11487(14) 0.7248(2) 0.0306(7) Uani 1 1 d . . . . .
H5A H 0.649844 0.115194 0.753965 0.037 Uiso 1 1 calc R U . . .
H5B H 0.520759 0.080434 0.745413 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3027(3) 0.32620(11) 0.75183(18) 0.0149(6) Uani 1 1 d . . . . .
C7 C 1.0326(3) 0.41049(14) 0.8530(2) 0.0291(7) Uani 1 1 d . . . . .
H7 H 1.106428 0.397309 0.885366 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3311(2) 0.39037(12) 0.74911(16) 0.0134(5) Uani 1 1 d . . . . .
C10 C 0.3107(2) 0.41046(11) 0.66567(15) 0.0121(5) Uani 1 1 d . . . . .
C11 C 0.7573(10) 0.2442(6) 0.8123(7) 0.022(3) Uani 0.360(16) 1 d D . P A 2
H11A H 0.712742 0.209798 0.832458 0.026 Uiso 0.360(16) 1 calc R U P A 2
H11B H 0.788005 0.231705 0.761603 0.026 Uiso 0.360(16) 1 calc R U P A 2
C12 C 0.2267(2) 0.35294(13) 0.53008(16) 0.0167(6) Uani 1 1 d . . . . .
H12 H 0.229095 0.386721 0.494284 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3206(2) 0.47400(12) 0.63399(16) 0.0154(5) Uani 1 1 d . . . . .
H14A H 0.332545 0.502174 0.681624 0.019 Uiso 1 1 calc R U . . .
H14B H 0.242295 0.484758 0.599371 0.019 Uiso 1 1 calc R U . . .
C15 C 1.0088(3) 0.39607(13) 0.7705(2) 0.0268(7) Uani 1 1 d . . . . .
H15 H 1.066165 0.372663 0.746901 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2617(2) 0.30689(12) 0.66902(16) 0.0150(5) Uani 1 1 d . . . . .
C17 C 0.6700(3) 0.32064(14) 0.87980(19) 0.0266(7) Uani 1 1 d . . . . .
H17A H 0.600760 0.300683 0.900072 0.032 Uiso 1 1 calc R U . . .
H17B H 0.658073 0.365293 0.880847 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1863(2) 0.29715(14) 0.49896(17) 0.0215(6) Uani 1 1 d . . . . .
H18 H 0.160122 0.292958 0.441312 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5017(4) 0.17511(13) 0.7352(2) 0.0294(8) Uani 1 1 d . . . . .
H19A H 0.412507 0.169477 0.729201 0.035 Uiso 1 1 calc R U . . .
H19B H 0.531336 0.192943 0.790119 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8212(2) 0.45038(11) 0.75887(17) 0.0152(5) Uani 1 1 d . . . . .
C21 C 0.8303(8) 0.2488(3) 0.8850(4) 0.0195(18) Uani 0.640(16) 1 d D . P A 1
H21A H 0.919536 0.242910 0.897722 0.023 Uiso 0.640(16) 1 calc R U P A 1
H21B H 0.788989 0.210686 0.896892 0.023 Uiso 0.640(16) 1 calc R U P A 1
C22 C 0.6096(2) 0.54609(11) 0.63268(16) 0.0140(5) Uani 1 1 d . . . . .
H22 H 0.582625 0.582676 0.604749 0.017 Uiso 1 1 calc R U . . .
C23 C 0.5599(3) 0.11121(13) 0.63233(19) 0.0252(7) Uani 1 1 d . . . . .
H23A H 0.624028 0.083976 0.617724 0.030 Uiso 1 1 calc R U . . .
H23B H 0.479454 0.096855 0.604468 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3148(3) 0.29549(15) 0.82831(17) 0.0219(6) Uani 1 1 d . . . . .
H24 H 0.295863 0.253387 0.830185 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7990(3) 0.57108(13) 0.89139(19) 0.0251(7) Uani 1 1 d . . . . .
H25A H 0.880238 0.572148 0.924725 0.038 Uiso 1 1 calc R U . . .
H25B H 0.742657 0.595063 0.918566 0.038 Uiso 1 1 calc R U . . .
H25C H 0.802484 0.588274 0.836814 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7542(3) 0.50471(12) 0.88205(17) 0.0183(6) Uani 1 1 d . . . . .
H26 H 0.674262 0.504718 0.844277 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7320(3) 0.48125(14) 0.96596(18) 0.0279(7) Uani 1 1 d . . . . .
H27A H 0.706666 0.438490 0.960968 0.042 Uiso 1 1 calc R U . . .
H27B H 0.667912 0.505528 0.984784 0.042 Uiso 1 1 calc R U . . .
H27C H 0.807159 0.484696 1.005882 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3749(2) 0.42055(14) 0.82422(16) 0.0193(6) Uani 1 1 d . . . . .
H28 H 0.397174 0.462310 0.824138 0.023 Uiso 1 1 calc R U . . .
C29 C 0.7889(3) 0.30313(14) 0.93317(17) 0.0230(6) Uani 1 1 d D . . . .
H29A H 0.776286 0.290853 0.989113 0.028 Uiso 0.640(16) 1 calc R U P A 1
H29B H 0.848485 0.336923 0.937588 0.028 Uiso 0.640(16) 1 calc R U P A 1
H29C H 0.773564 0.278503 0.980875 0.028 Uiso 0.360(16) 1 calc R U P A 2
H29D H 0.835265 0.339968 0.953920 0.028 Uiso 0.360(16) 1 calc R U P A 2
C30 C 0.4233(2) 0.48480(11) 0.58332(15) 0.0138(5) Uani 1 1 d . . . . .
H30A H 0.425915 0.449932 0.545472 0.017 Uiso 1 1 calc R U . . .
H30B H 0.403993 0.521722 0.549167 0.017 Uiso 1 1 calc R U . . .
C32 C 0.8769(3) 0.40007(14) 0.6293(2) 0.0265(7) Uani 1 1 d . . . . .
H32 H 0.787188 0.403865 0.610620 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9502(3) 0.44399(13) 0.88942(19) 0.0242(7) Uani 1 1 d . . . . .
H34 H 0.967510 0.452803 0.946680 0.029 Uiso 1 1 calc R U . . .
C36 C 0.9016(2) 0.41530(12) 0.72086(19) 0.0204(6) Uani 1 1 d . . . . .
C37 C 0.9394(3) 0.44504(16) 0.5788(2) 0.0371(8) Uani 1 1 d . . . . .
H37A H 0.911984 0.486483 0.588153 0.056 Uiso 1 1 calc R U . . .
H37B H 0.918566 0.435003 0.520113 0.056 Uiso 1 1 calc R U . . .
H37C H 1.027763 0.442460 0.595636 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8416(2) 0.46505(12) 0.84290(17) 0.0173(6) Uani 1 1 d . . . . .
C40 C 0.7187(2) 0.53607(12) 0.67965(16) 0.0150(5) Uani 1 1 d . . . . .
H40 H 0.784206 0.564110 0.691210 0.018 Uiso 1 1 calc R U . . .
C41 C 0.9132(3) 0.33516(15) 0.6101(3) 0.0392(9) Uani 1 1 d . . . . .
H41A H 1.001946 0.331137 0.622308 0.059 Uiso 1 1 calc R U . . .
H41B H 0.885366 0.326410 0.551619 0.059 Uiso 1 1 calc R U . . .
H41C H 0.875685 0.306316 0.643905 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3541(3) 0.32690(14) 0.8998(2) 0.0274(8) Uani 1 1 d . . . . .
H42 H 0.360530 0.306602 0.951373 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7911(6) 0.2691(4) 0.7968(3) 0.0196(15) Uani 0.640(16) 1 d D . P A 1
H43A H 0.852314 0.296637 0.779064 0.024 Uiso 0.640(16) 1 calc R U P A 1
H43B H 0.779414 0.233626 0.759196 0.024 Uiso 0.640(16) 1 calc R U P A 1
C44 C 0.2196(2) 0.25038(13) 0.63391(18) 0.0200(6) Uani 1 1 d . . . . .
H44 H 0.216974 0.215649 0.668035 0.024 Uiso 1 1 calc R U . . .
C45 C 0.8597(12) 0.2660(7) 0.8778(8) 0.026(4) Uani 0.360(16) 1 d D . P A 2
H45A H 0.918415 0.291587 0.853994 0.032 Uiso 0.360(16) 1 calc R U P A 2
H45B H 0.903316 0.231426 0.908026 0.032 Uiso 0.360(16) 1 calc R U P A 2
C46 C 0.1826(3) 0.24601(13) 0.55033(19) 0.0237(6) Uani 1 1 d . . . . .
H46 H 0.154150 0.208109 0.526854 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8803(3) 0.06473(15) 0.6969(2) 0.0319(7) Uani 1 1 d . . . . .
H9 H 0.837974 0.029084 0.675733 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8978(3) 0.11192(15) 0.6449(2) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.866225 0.109066 0.587753 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0057(3) 0.16794(14) 0.7586(2) 0.0288(8) Uani 1 1 d . . . . .
H31 H 1.049317 0.203259 0.779572 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9609(3) 0.16331(13) 0.6751(2) 0.0256(7) Uani 1 1 d . . . . .
H33 H 0.973689 0.195486 0.638852 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9247(3) 0.06971(16) 0.7799(2) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.912323 0.037344 0.816044 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9868(3) 0.12111(17) 0.8112(2) 0.0335(8) Uani 1 1 d . . . . .
H39 H 1.016378 0.124296 0.868502 0.040 Uiso 1 1 calc R U . . .


_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
I1 Sr1 3.1884(3) . ?
Sr1 O1 2.5683(18) . ?
Sr1 O2 2.5153(19) . ?
Sr1 C1 2.755(3) . ?
Sr1 C4 2.927(2) . ?
Sr1 C6 2.892(3) . ?
Sr1 C8 2.897(2) . ?
Sr1 C10 2.903(2) . ?
Sr1 C16 2.908(3) . ?
O1 C2 1.453(4) . ?
O1 C19 1.447(3) . ?
O2 C11 1.520(9) . ?
O2 C17 1.437(4) . ?
O2 C43 1.443(5) . ?
N1 C1 1.362(3) . ?
N1 C22 1.383(3) . ?
N1 C30 1.477(3) . ?
N2 C1 1.368(3) . ?
N2 C20 1.446(3) . ?
N2 C40 1.390(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C23 1.511(4) . ?
C3 H3 0.9500 . ?
C3 C28 1.378(4) . ?
C3 C42 1.406(5) . ?
C4 C10 1.425(4) . ?
C4 C12 1.425(4) . ?
C4 C16 1.446(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C19 1.521(4) . ?
C5 C23 1.515(4) . ?
C6 C8 1.446(4) . ?
C6 C16 1.429(4) . ?
C6 C24 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C15 1.376(5) . ?
C7 C34 1.385(5) . ?
C8 C10 1.424(3) . ?
C8 C28 1.417(4) . ?
C10 C14 1.500(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C45 1.514(13) . ?
C12 H12 0.9500 . ?
C12 C18 1.375(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C30 1.539(4) . ?
C15 H15 0.9500 . ?
C15 C36 1.399(4) . ?
C16 C44 1.416(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C29 1.516(4) . ?
C18 H18 0.9500 . ?
C18 C46 1.410(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C36 1.402(4) . ?
C20 C38 1.401(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C29 1.543(7) . ?
C21 C43 1.513(8) . ?
C22 H22 0.9500 . ?
C22 C40 1.348(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C42 1.373(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.540(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.530(4) . ?
C26 C38 1.524(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C45 1.532(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32 1.0000 . ?
C32 C36 1.523(4) . ?
C32 C37 1.529(5) . ?
C32 C41 1.529(4) . ?
C34 H34 0.9500 . ?
C34 C38 1.401(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C46 1.373(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C9 H9 0.9500 . ?
C9 C13 1.377(5) . ?
C9 C35 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C33 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C33 1.386(5) . ?
C31 C39 1.381(5) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C39 1.379(5) . ?
C39 H39 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
O1 Sr1 I1 86.03(4) . . ?
O1 Sr1 C1 155.70(7) . . ?
O1 Sr1 C4 105.07(7) . . ?
O1 Sr1 C6 92.26(7) . . ?
O1 Sr1 C8 121.14(7) . . ?
O1 Sr1 C10 130.49(7) . . ?
O1 Sr1 C16 83.14(7) . . ?
O2 Sr1 I1 121.88(5) . . ?
O2 Sr1 O1 74.71(6) . . ?
O2 Sr1 C1 91.77(7) . . ?
O2 Sr1 C4 147.04(7) . . ?
O2 Sr1 C6 100.32(7) . . ?
O2 Sr1 C8 104.71(7) . . ?
O2 Sr1 C10 131.14(7) . . ?
O2 Sr1 C16 123.16(7) . . ?
C1 Sr1 I1 84.20(5) . . ?
C1 Sr1 C4 97.24(7) . . ?
C1 Sr1 C6 110.24(7) . . ?
C1 Sr1 C8 81.45(7) . . ?
C1 Sr1 C10 73.54(7) . . ?
C1 Sr1 C16 121.05(7) . . ?
C4 Sr1 I1 90.63(5) . . ?
C6 Sr1 I1 135.35(6) . . ?
C6 Sr1 C4 46.86(7) . . ?
C6 Sr1 C8 28.94(7) . . ?
C6 Sr1 C10 47.64(7) . . ?
C6 Sr1 C16 28.52(8) . . ?
C8 Sr1 I1 131.48(5) . . ?
C8 Sr1 C4 46.25(7) . . ?
C8 Sr1 C10 28.43(7) . . ?
C8 Sr1 C16 47.03(7) . . ?
C10 Sr1 I1 103.09(5) . . ?
C10 Sr1 C4 28.29(7) . . ?
C10 Sr1 C16 47.52(7) . . ?
C16 Sr1 I1 107.57(5) . . ?
C16 Sr1 C4 28.69(7) . . ?
C2 O1 Sr1 128.01(16) . . ?
C19 O1 Sr1 122.35(16) . . ?
C19 O1 C2 109.3(2) . . ?
C11 O2 Sr1 130.8(3) . . ?
C17 O2 Sr1 121.61(17) . . ?
C17 O2 C11 102.8(5) . . ?
C17 O2 C43 109.9(3) . . ?
C43 O2 Sr1 128.2(2) . . ?
C1 N1 C22 113.1(2) . . ?
C1 N1 C30 125.1(2) . . ?
C22 N1 C30 121.6(2) . . ?
C1 N2 C20 126.8(2) . . ?
C1 N2 C40 112.6(2) . . ?
C40 N2 C20 120.5(2) . . ?
N1 C1 Sr1 120.81(17) . . ?
N1 C1 N2 101.9(2) . . ?
N2 C1 Sr1 136.62(17) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
O1 C2 C23 106.2(3) . . ?
H2A C2 H2B 108.7 . . ?
C23 C2 H2A 110.5 . . ?
C23 C2 H2B 110.5 . . ?
C28 C3 H3 119.1 . . ?
C28 C3 C42 121.8(3) . . ?
C42 C3 H3 119.1 . . ?
C10 C4 Sr1 74.93(14) . . ?
C10 C4 C12 131.9(2) . . ?
C10 C4 C16 109.3(2) . . ?
C12 C4 Sr1 115.66(17) . . ?
C12 C4 C16 118.8(2) . . ?
C16 C4 Sr1 74.95(14) . . ?
H5A C5 H5B 109.2 . . ?
C19 C5 H5A 111.3 . . ?
C19 C5 H5B 111.3 . . ?
C23 C5 H5A 111.3 . . ?
C23 C5 H5B 111.3 . . ?
C23 C5 C19 102.5(2) . . ?
C8 C6 Sr1 75.69(15) . . ?
C16 C6 Sr1 76.36(15) . . ?
C16 C6 C8 107.3(2) . . ?
C24 C6 Sr1 115.37(18) . . ?
C24 C6 C8 120.1(3) . . ?
C24 C6 C16 132.5(3) . . ?
C15 C7 H7 119.6 . . ?
C15 C7 C34 120.8(3) . . ?
C34 C7 H7 119.6 . . ?
C6 C8 Sr1 75.37(15) . . ?
C10 C8 Sr1 76.04(14) . . ?
C10 C8 C6 109.3(2) . . ?
C28 C8 Sr1 113.54(16) . . ?
C28 C8 C6 118.4(2) . . ?
C28 C8 C10 132.4(3) . . ?
C4 C10 Sr1 76.78(14) . . ?
C4 C10 C14 125.0(2) . . ?
C8 C10 Sr1 75.53(14) . . ?
C8 C10 C4 106.8(2) . . ?
C8 C10 C14 127.9(2) . . ?
C14 C10 Sr1 118.80(16) . . ?
O2 C11 H11A 111.3 . . ?
O2 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C45 C11 O2 102.1(9) . . ?
C45 C11 H11A 111.3 . . ?
C45 C11 H11B 111.3 . . ?
C4 C12 H12 120.4 . . ?
C18 C12 C4 119.3(3) . . ?
C18 C12 H12 120.4 . . ?
C10 C14 H14A 108.4 . . ?
C10 C14 H14B 108.4 . . ?
C10 C14 C30 115.7(2) . . ?
H14A C14 H14B 107.4 . . ?
C30 C14 H14A 108.4 . . ?
C30 C14 H14B 108.4 . . ?
C7 C15 H15 119.5 . . ?
C7 C15 C36 121.1(3) . . ?
C36 C15 H15 119.5 . . ?
C4 C16 Sr1 76.36(14) . . ?
C6 C16 Sr1 75.12(15) . . ?
C6 C16 C4 107.2(2) . . ?
C44 C16 Sr1 115.72(18) . . ?
C44 C16 C4 119.7(2) . . ?
C44 C16 C6 133.0(2) . . ?
O2 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
O2 C17 C29 106.8(2) . . ?
H17A C17 H17B 108.6 . . ?
C29 C17 H17A 110.4 . . ?
C29 C17 H17B 110.4 . . ?
C12 C18 H18 119.1 . . ?
C12 C18 C46 121.7(3) . . ?
C46 C18 H18 119.1 . . ?
O1 C19 C5 105.0(2) . . ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C5 C19 H19A 110.8 . . ?
C5 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C36 C20 N2 118.3(2) . . ?
C38 C20 N2 118.0(2) . . ?
C38 C20 C36 123.5(2) . . ?
H21A C21 H21B 109.3 . . ?
C29 C21 H21A 111.5 . . ?
C29 C21 H21B 111.5 . . ?
C43 C21 H21A 111.5 . . ?
C43 C21 H21B 111.5 . . ?
C43 C21 C29 101.5(5) . . ?
N1 C22 H22 126.9 . . ?
C40 C22 N1 106.2(2) . . ?
C40 C22 H22 126.9 . . ?
C2 C23 C5 101.9(2) . . ?
C2 C23 H23A 111.4 . . ?
C2 C23 H23B 111.4 . . ?
C5 C23 H23A 111.4 . . ?
C5 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
C6 C24 H24 120.2 . . ?
C42 C24 C6 119.6(3) . . ?
C42 C24 H24 120.2 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 H26 107.6 . . ?
C27 C26 C25 109.0(2) . . ?
C27 C26 H26 107.6 . . ?
C38 C26 C25 111.4(2) . . ?
C38 C26 H26 107.6 . . ?
C38 C26 C27 113.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C28 C8 119.5(3) . . ?
C3 C28 H28 120.2 . . ?
C8 C28 H28 120.2 . . ?
C17 C29 C21 101.8(4) . . ?
C17 C29 H29A 111.4 . . ?
C17 C29 H29B 111.4 . . ?
C17 C29 H29C 110.5 . . ?
C17 C29 H29D 110.5 . . ?
C17 C29 C45 106.0(5) . . ?
C21 C29 H29A 111.4 . . ?
C21 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
H29C C29 H29D 108.7 . . ?
C45 C29 H29C 110.5 . . ?
C45 C29 H29D 110.5 . . ?
N1 C30 C14 114.3(2) . . ?
N1 C30 H30A 108.7 . . ?
N1 C30 H30B 108.7 . . ?
C14 C30 H30A 108.7 . . ?
C14 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C36 C32 H32 107.4 . . ?
C36 C32 C37 111.7(2) . . ?
C36 C32 C41 113.4(3) . . ?
C37 C32 H32 107.4 . . ?
C41 C32 H32 107.4 . . ?
C41 C32 C37 109.3(3) . . ?
C7 C34 H34 119.6 . . ?
C7 C34 C38 120.9(3) . . ?
C38 C34 H34 119.6 . . ?
C15 C36 C20 116.9(3) . . ?
C15 C36 C32 120.8(3) . . ?
C20 C36 C32 122.3(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 C26 122.3(2) . . ?
C20 C38 C34 116.8(3) . . ?
C34 C38 C26 120.8(3) . . ?
N2 C40 H40 126.9 . . ?
C22 C40 N2 106.1(2) . . ?
C22 C40 H40 126.9 . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C3 C42 H42 119.7 . . ?
C24 C42 C3 120.5(3) . . ?
C24 C42 H42 119.7 . . ?
O2 C43 C21 104.5(5) . . ?
O2 C43 H43A 110.8 . . ?
O2 C43 H43B 110.8 . . ?
C21 C43 H43A 110.8 . . ?
C21 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C16 C44 H44 120.1 . . ?
C46 C44 C16 119.7(3) . . ?
C46 C44 H44 120.1 . . ?
C11 C45 C29 100.9(9) . . ?
C11 C45 H45A 111.6 . . ?
C11 C45 H45B 111.6 . . ?
C29 C45 H45A 111.6 . . ?
C29 C45 H45B 111.6 . . ?
H45A C45 H45B 109.4 . . ?
C18 C46 H46 119.6 . . ?
C44 C46 C18 120.7(3) . . ?
C44 C46 H46 119.6 . . ?
C13 C9 H9 120.3 . . ?
C13 C9 C35 119.4(3) . . ?
C35 C9 H9 120.3 . . ?
C9 C13 H13 119.8 . . ?
C9 C13 C33 120.4(3) . . ?
C33 C13 H13 119.8 . . ?
C33 C31 H31 120.1 . . ?
C39 C31 H31 120.1 . . ?
C39 C31 C33 119.9(3) . . ?
C13 C33 C31 119.9(3) . . ?
C13 C33 H33 120.0 . . ?
C31 C33 H33 120.0 . . ?
C9 C35 H35 119.6 . . ?
C39 C35 C9 120.8(3) . . ?
C39 C35 H35 119.6 . . ?
C31 C39 H39 120.2 . . ?
C35 C39 C31 119.6(3) . . ?
C35 C39 H39 120.2 . . ?

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
Sr1 O1 C2 C23 -176.57(17) . . . . ?
Sr1 O1 C19 C5 -159.2(2) . . . . ?
Sr1 O2 C11 C45 159.0(8) . . . . ?
Sr1 O2 C17 C29 -170.73(18) . . . . ?
Sr1 O2 C43 C21 -165.2(5) . . . . ?
Sr1 C4 C10 C8 -70.18(17) . . . . ?
Sr1 C4 C10 C14 116.1(2) . . . . ?
Sr1 C4 C12 C18 87.2(3) . . . . ?
Sr1 C4 C16 C6 69.40(18) . . . . ?
Sr1 C4 C16 C44 -112.1(2) . . . . ?
Sr1 C6 C8 C10 69.19(18) . . . . ?
Sr1 C6 C8 C28 -109.2(2) . . . . ?
Sr1 C6 C16 C4 -70.26(17) . . . . ?
Sr1 C6 C16 C44 111.5(3) . . . . ?
Sr1 C6 C24 C42 87.4(3) . . . . ?
Sr1 C8 C10 C4 71.05(18) . . . . ?
Sr1 C8 C10 C14 -115.4(3) . . . . ?
Sr1 C8 C28 C3 -87.8(3) . . . . ?
Sr1 C10 C14 C30 19.9(3) . . . . ?
Sr1 C16 C44 C46 -88.3(3) . . . . ?
O1 C2 C23 C5 -30.4(3) . . . . ?
O2 C11 C45 C29 41.2(16) . . . . ?
O2 C17 C29 C21 -25.4(4) . . . . ?
O2 C17 C29 C45 -5.7(8) . . . . ?
N1 C22 C40 N2 -0.4(3) . . . . ?
N2 C20 C36 C15 173.5(2) . . . . ?
N2 C20 C36 C32 -4.6(4) . . . . ?
N2 C20 C38 C26 2.9(4) . . . . ?
N2 C20 C38 C34 -174.0(2) . . . . ?
C1 N1 C22 C40 -0.1(3) . . . . ?
C1 N1 C30 C14 67.9(3) . . . . ?
C1 N2 C20 C36 81.4(3) . . . . ?
C1 N2 C20 C38 -102.9(3) . . . . ?
C1 N2 C40 C22 0.8(3) . . . . ?
C2 O1 C19 C5 14.5(4) . . . . ?
C4 C10 C14 C30 -73.9(3) . . . . ?
C4 C12 C18 C46 -0.6(4) . . . . ?
C4 C16 C44 C46 0.2(4) . . . . ?
C6 C8 C10 Sr1 -68.75(18) . . . . ?
C6 C8 C10 C4 2.3(3) . . . . ?
C6 C8 C10 C14 175.8(2) . . . . ?
C6 C8 C28 C3 -2.3(4) . . . . ?
C6 C16 C44 C46 178.3(3) . . . . ?
C6 C24 C42 C3 -1.5(4) . . . . ?
C7 C15 C36 C20 0.9(4) . . . . ?
C7 C15 C36 C32 179.0(3) . . . . ?
C7 C34 C38 C20 0.2(4) . . . . ?
C7 C34 C38 C26 -176.8(3) . . . . ?
C8 C6 C16 Sr1 70.00(18) . . . . ?
C8 C6 C16 C4 -0.3(3) . . . . ?
C8 C6 C16 C44 -178.5(3) . . . . ?
C8 C6 C24 C42 -0.3(4) . . . . ?
C8 C10 C14 C30 113.7(3) . . . . ?
C10 C4 C12 C18 179.7(3) . . . . ?
C10 C4 C16 Sr1 -67.69(18) . . . . ?
C10 C4 C16 C6 1.7(3) . . . . ?
C10 C4 C16 C44 -179.8(2) . . . . ?
C10 C8 C28 C3 179.8(3) . . . . ?
C10 C14 C30 N1 -79.1(3) . . . . ?
C11 O2 C17 C29 31.5(7) . . . . ?
C12 C4 C10 Sr1 -111.2(3) . . . . ?
C12 C4 C10 C8 178.7(3) . . . . ?
C12 C4 C10 C14 4.9(4) . . . . ?
C12 C4 C16 Sr1 111.3(2) . . . . ?
C12 C4 C16 C6 -179.3(2) . . . . ?
C12 C4 C16 C44 -0.7(4) . . . . ?
C12 C18 C46 C44 0.0(4) . . . . ?
C15 C7 C34 C38 -1.2(4) . . . . ?
C16 C4 C10 Sr1 67.71(18) . . . . ?
C16 C4 C10 C8 -2.5(3) . . . . ?
C16 C4 C10 C14 -176.2(2) . . . . ?
C16 C4 C12 C18 0.9(4) . . . . ?
C16 C6 C8 Sr1 -70.46(18) . . . . ?
C16 C6 C8 C10 -1.3(3) . . . . ?
C16 C6 C8 C28 -179.6(2) . . . . ?
C16 C6 C24 C42 -178.0(3) . . . . ?
C16 C44 C46 C18 0.2(4) . . . . ?
C17 O2 C11 C45 -46.2(14) . . . . ?
C17 O2 C43 C21 21.8(8) . . . . ?
C17 C29 C45 C11 -22.4(15) . . . . ?
C19 O1 C2 C23 10.1(4) . . . . ?
C19 C5 C23 C2 38.4(3) . . . . ?
C20 N2 C1 Sr1 -8.3(4) . . . . ?
C20 N2 C1 N1 -178.4(2) . . . . ?
C20 N2 C40 C22 178.6(2) . . . . ?
C22 N1 C1 Sr1 -171.53(16) . . . . ?
C22 N1 C1 N2 0.6(3) . . . . ?
C22 N1 C30 C14 -117.1(2) . . . . ?
C23 C5 C19 O1 -33.2(3) . . . . ?
C24 C6 C8 Sr1 111.3(2) . . . . ?
C24 C6 C8 C10 -179.5(2) . . . . ?
C24 C6 C8 C28 2.1(4) . . . . ?
C24 C6 C16 Sr1 -112.1(3) . . . . ?
C24 C6 C16 C4 177.7(3) . . . . ?
C24 C6 C16 C44 -0.6(5) . . . . ?
C25 C26 C38 C20 -98.7(3) . . . . ?
C25 C26 C38 C34 78.0(3) . . . . ?
C27 C26 C38 C20 138.0(3) . . . . ?
C27 C26 C38 C34 -45.3(4) . . . . ?
C28 C3 C42 C24 1.3(5) . . . . ?
C28 C8 C10 Sr1 109.3(3) . . . . ?
C28 C8 C10 C4 -179.7(3) . . . . ?
C28 C8 C10 C14 -6.2(5) . . . . ?
C29 C21 C43 O2 -36.7(9) . . . . ?
C30 N1 C1 Sr1 3.8(3) . . . . ?
C30 N1 C1 N2 175.9(2) . . . . ?
C30 N1 C22 C40 -175.6(2) . . . . ?
C34 C7 C15 C36 0.7(5) . . . . ?
C36 C20 C38 C26 178.3(3) . . . . ?
C36 C20 C38 C34 1.4(4) . . . . ?
C37 C32 C36 C15 -83.0(3) . . . . ?
C37 C32 C36 C20 95.1(3) . . . . ?
C38 C20 C36 C15 -2.0(4) . . . . ?
C38 C20 C36 C32 179.9(3) . . . . ?
C40 N2 C1 Sr1 169.29(19) . . . . ?
C40 N2 C1 N1 -0.9(3) . . . . ?
C40 N2 C20 C36 -96.0(3) . . . . ?
C40 N2 C20 C38 79.7(3) . . . . ?
C41 C32 C36 C15 41.1(4) . . . . ?
C41 C32 C36 C20 -140.9(3) . . . . ?
C42 C3 C28 C8 0.6(4) . . . . ?
C43 O2 C17 C29 2.8(5) . . . . ?
C43 C21 C29 C17 37.5(8) . . . . ?
C9 C13 C33 C31 -0.8(5) . . . . ?
C9 C35 C39 C31 -0.6(5) . . . . ?
C13 C9 C35 C39 -0.4(5) . . . . ?
C33 C31 C39 C35 0.8(5) . . . . ?
C35 C9 C13 C33 1.1(5) . . . . ?
C39 C31 C33 C13 -0.1(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_sm-465_auto_tw
_database_code_depnum_ccdc_archive 'CCDC 2326771'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        SM-465
_chemical_formula_moiety         'C40 H57 N3 O Si2 Sr'
_chemical_formula_sum            'C40 H57 N3 O Si2 Sr'
_chemical_formula_weight         739.68
_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'
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'
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      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                   22.9542(3)
_cell_length_b                   9.94500(10)
_cell_length_c                   37.2321(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.9360(10)
_cell_angle_gamma                90
_cell_volume                     8172.69(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      66.599
_cell_measurement_theta_min      4.006
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.006
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6833
_reflns_number_total             7203
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+54.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8332(14)
 0.1668(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C27, C26
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C26, C25, C27
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4.a Ternary CH refined with riding coordinates:
 C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C37(H37A,H37B), C40(H40A,H40B), C39(H39A,H39B),
 C38(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C15(H15), C11(H11), C23(H23), C18(H18), C13(H13), C3(H3),
 C12(H12), C17(H17), C16(H16), C22(H22), C21(H21)
4.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.23441(2) 0.47191(4) 0.63349(2) 0.01621(15) Uani 1 1 d . . . . .
Si1 Si 0.11859(6) 0.55947(13) 0.55177(3) 0.0202(3) Uani 1 1 d . . . . .
Si2 Si 0.12015(6) 0.26936(14) 0.57604(4) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.32633(17) 0.2475(4) 0.70711(10) 0.0163(8) Uani 1 1 d . . . . .
N1 N 0.38783(16) 0.2813(4) 0.67461(10) 0.0158(8) Uani 1 1 d . . . . .
O1 O 0.29572(16) 0.5243(3) 0.58871(10) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.14794(17) 0.4268(4) 0.57897(10) 0.0208(8) Uani 1 1 d . . . . .
C9 C 0.2273(2) 0.7040(4) 0.67975(12) 0.0172(9) Uani 1 1 d . . . . .
C14 C 0.2463(2) 0.8274(5) 0.66779(13) 0.0213(9) Uani 1 1 d . . . . .
H14 H 0.217592 0.885197 0.651865 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4182(2) 0.2019(5) 0.70409(13) 0.0207(9) Uani 1 1 d . . . . .
H2 H 0.458250 0.167968 0.708731 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1097(2) 0.6862(5) 0.65652(13) 0.0212(10) Uani 1 1 d . . . . .
H15 H 0.103643 0.768515 0.643046 0.025 Uiso 1 1 calc R U . . .
C1 C 0.32946(19) 0.3105(4) 0.67532(12) 0.0151(9) Uani 1 1 d . . . . .
C11 C 0.3332(2) 0.6551(5) 0.71451(13) 0.0247(10) Uani 1 1 d . . . . .
H11 H 0.363184 0.597997 0.729679 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3968(2) 0.2350(5) 0.61200(13) 0.0188(9) Uani 1 1 d . . . . .
C19 C 0.41322(19) 0.3149(5) 0.64423(12) 0.0163(9) Uani 1 1 d . . . . .
C8 C 0.1686(2) 0.6434(5) 0.67490(12) 0.0180(9) Uani 1 1 d . . . . .
C7 C 0.1785(2) 0.5185(4) 0.69536(12) 0.0177(9) Uani 1 1 d . . . . .
C4 C 0.2737(2) 0.2516(5) 0.72246(12) 0.0184(9) Uani 1 1 d . . . . .
H4A H 0.278194 0.181066 0.741784 0.022 Uiso 1 1 calc R U . . .
H4B H 0.236467 0.232025 0.702285 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2414(2) 0.5000(5) 0.71249(12) 0.0173(9) Uani 1 1 d . . . . .
C23 C 0.4232(2) 0.2662(5) 0.58328(13) 0.0217(10) Uani 1 1 d . . . . .
H23 H 0.412968 0.214272 0.561010 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4556(2) 0.4204(5) 0.64874(13) 0.0211(10) Uani 1 1 d . . . . .
C10 C 0.2712(2) 0.6153(5) 0.70383(12) 0.0182(9) Uani 1 1 d . . . . .
C18 C 0.1268(2) 0.4400(5) 0.69625(13) 0.0207(9) Uani 1 1 d . . . . .
H18 H 0.131684 0.356873 0.709327 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3064(2) 0.8635(5) 0.67924(14) 0.0275(11) Uani 1 1 d . . . . .
H13 H 0.319132 0.946732 0.671368 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3793(2) 0.1818(5) 0.72515(12) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.386973 0.132394 0.747809 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4771(2) 0.4988(5) 0.68534(14) 0.0252(10) Uani 1 1 d . . . . .
H28 H 0.445935 0.488385 0.699394 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2672(2) 0.3890(5) 0.73970(12) 0.0204(10) Uani 1 1 d . . . . .
H5A H 0.240938 0.377987 0.756623 0.024 Uiso 1 1 calc R U . . .
H5B H 0.307632 0.417464 0.755158 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3492(2) 0.7774(5) 0.70262(14) 0.0276(11) Uani 1 1 d . . . . .
H12 H 0.390407 0.804585 0.710457 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0699(2) 0.4862(5) 0.67789(15) 0.0251(10) Uani 1 1 d . . . . .
H17 H 0.035629 0.433927 0.678574 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0373(2) 0.6007(6) 0.54927(15) 0.0309(12) Uani 1 1 d . . . . .
H33A H 0.010802 0.528830 0.535912 0.046 Uiso 1 1 calc R U . . .
H33B H 0.025966 0.685911 0.535977 0.046 Uiso 1 1 calc R U . . .
H33C H 0.032790 0.608607 0.574613 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3575(2) 0.1111(5) 0.60966(14) 0.0231(9) Uani 1 1 d . . . . .
C31 C 0.1204(2) 0.5407(5) 0.50158(14) 0.0279(11) Uani 1 1 d . . . . .
H31A H 0.162463 0.542882 0.500353 0.042 Uiso 1 1 calc R U . . .
H31B H 0.097737 0.614685 0.486690 0.042 Uiso 1 1 calc R U . . .
H31C H 0.101834 0.454828 0.491673 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0610(2) 0.6094(5) 0.65801(14) 0.0273(11) Uani 1 1 d . . . . .
H16 H 0.021080 0.638734 0.645714 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5369(3) 0.4406(6) 0.70929(15) 0.0349(12) Uani 1 1 d . . . . .
H29A H 0.532114 0.343928 0.712726 0.052 Uiso 1 1 calc R U . . .
H29B H 0.548016 0.485230 0.733696 0.052 Uiso 1 1 calc R U . . .
H29C H 0.568712 0.455409 0.696783 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2871(3) 0.4739(5) 0.55093(14) 0.0274(11) Uani 1 1 d . . . . .
H37A H 0.245211 0.440183 0.540552 0.033 Uiso 1 1 calc R U . . .
H37B H 0.315822 0.400058 0.550562 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4638(2) 0.3710(5) 0.58675(13) 0.0237(10) Uani 1 1 d . . . . .
H22 H 0.480392 0.391919 0.566686 0.028 Uiso 1 1 calc R U . . .
C32 C 0.1628(2) 0.7171(5) 0.56953(15) 0.0280(11) Uani 1 1 d . . . . .
H32A H 0.158865 0.738663 0.594436 0.042 Uiso 1 1 calc R U . . .
H32B H 0.146917 0.791683 0.552454 0.042 Uiso 1 1 calc R U . . .
H32C H 0.205611 0.702773 0.570921 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4806(2) 0.4462(5) 0.61962(15) 0.0244(10) Uani 1 1 d . . . . .
H21 H 0.509616 0.516144 0.622024 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3051(3) 0.1058(7) 0.57404(16) 0.0384(13) Uani 1 1 d . . . . .
H26A H 0.280334 0.187064 0.572293 0.058 Uiso 1 1 calc R U . . .
H26B H 0.280074 0.026411 0.574708 0.058 Uiso 1 1 calc R U . . .
H26C H 0.321179 0.100370 0.552283 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1629(3) 0.1734(6) 0.61906(16) 0.0380(13) Uani 1 1 d . . . . .
H35A H 0.206430 0.178118 0.621509 0.057 Uiso 1 1 calc R U . . .
H35B H 0.149825 0.079193 0.616747 0.057 Uiso 1 1 calc R U . . .
H35C H 0.154482 0.213111 0.641207 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3354(3) 0.6405(6) 0.59417(16) 0.0333(12) Uani 1 1 d . . . . .
H40A H 0.373644 0.621643 0.613619 0.040 Uiso 1 1 calc R U . . .
H40B H 0.315602 0.719139 0.602111 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4854(3) 0.6494(6) 0.67946(16) 0.0363(13) Uani 1 1 d . . . . .
H30A H 0.517562 0.662124 0.667094 0.054 Uiso 1 1 calc R U . . .
H30B H 0.496483 0.695152 0.703695 0.054 Uiso 1 1 calc R U . . .
H30C H 0.447417 0.687066 0.663818 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3482(4) 0.6684(7) 0.55691(19) 0.0530(18) Uani 1 1 d . . . . .
H39A H 0.346081 0.765923 0.551406 0.064 Uiso 1 1 calc R U . . .
H39B H 0.388733 0.634598 0.556852 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0380(3) 0.2549(7) 0.5750(2) 0.0474(16) Uani 1 1 d . . . . .
H34A H 0.031761 0.295425 0.597654 0.071 Uiso 1 1 calc R U . . .
H34B H 0.026365 0.159889 0.573792 0.071 Uiso 1 1 calc R U . . .
H34C H 0.013045 0.302027 0.552998 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2989(3) 0.5933(7) 0.52889(17) 0.0429(15) Uani 1 1 d . . . . .
H38A H 0.312851 0.564266 0.507181 0.052 Uiso 1 1 calc R U . . .
H38B H 0.262182 0.649445 0.519974 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1281(3) 0.1706(6) 0.53399(17) 0.0432(15) Uani 1 1 d . . . . .
H36A H 0.100608 0.207841 0.511210 0.065 Uiso 1 1 calc R U . . .
H36B H 0.117765 0.076118 0.536611 0.065 Uiso 1 1 calc R U . . .
H36C H 0.169920 0.176752 0.532439 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3969(3) -0.0137(5) 0.6140(2) 0.0440(15) Uani 1 1 d . . . . .
H27A H 0.418626 -0.014084 0.594715 0.066 Uiso 1 1 calc R U . . .
H27B H 0.371310 -0.094053 0.611290 0.066 Uiso 1 1 calc R U . . .
H27C H 0.426132 -0.013650 0.638737 0.066 Uiso 1 1 calc R U . . .
H25 H 0.340(3) 0.114(6) 0.6300(17) 0.033(16) Uiso 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
Sr1 O1 2.514(3) . ?
Sr1 N3 2.460(4) . ?
Sr1 C9 2.911(4) . ?
Sr1 C1 2.810(4) . ?
Sr1 C8 2.975(4) . ?
Sr1 C7 2.965(4) . ?
Sr1 C6 2.915(4) . ?
Sr1 C10 2.896(4) . ?
Si1 N3 1.687(4) . ?
Si1 C33 1.888(5) . ?
Si1 C31 1.889(5) . ?
Si1 C32 1.886(5) . ?
Si2 N3 1.683(4) . ?
Si2 C35 1.891(6) . ?
Si2 C34 1.881(6) . ?
Si2 C36 1.899(6) . ?
N2 C1 1.359(6) . ?
N2 C4 1.472(6) . ?
N2 C3 1.382(6) . ?
N1 C2 1.376(6) . ?
N1 C1 1.378(5) . ?
N1 C19 1.446(6) . ?
O1 C37 1.455(6) . ?
O1 C40 1.451(6) . ?
C9 C14 1.415(7) . ?
C9 C8 1.442(6) . ?
C9 C10 1.450(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(7) . ?
C15 H15 0.9500 . ?
C15 C8 1.403(6) . ?
C15 C16 1.368(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.424(7) . ?
C11 C12 1.378(8) . ?
C24 C19 1.402(7) . ?
C24 C23 1.401(7) . ?
C24 C25 1.516(7) . ?
C19 C20 1.409(6) . ?
C8 C7 1.442(6) . ?
C7 C6 1.421(7) . ?
C7 C18 1.428(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(6) . ?
C6 C10 1.417(7) . ?
C6 C5 1.505(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(7) . ?
C20 C28 1.530(6) . ?
C20 C21 1.383(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.409(8) . ?
C3 H3 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.530(8) . ?
C28 C30 1.533(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.417(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 C26 1.528(7) . ?
C25 C27 1.518(7) . ?
C25 H25 0.95(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 H16 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.511(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.520(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.508(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O1 Sr1 C9 111.14(12) . . ?
O1 Sr1 C1 89.72(12) . . ?
O1 Sr1 C8 132.95(12) . . ?
O1 Sr1 C7 157.41(13) . . ?
O1 Sr1 C6 139.78(13) . . ?
O1 Sr1 C10 114.84(12) . . ?
N3 Sr1 O1 87.84(12) . . ?
N3 Sr1 C9 117.98(13) . . ?
N3 Sr1 C1 132.93(13) . . ?
N3 Sr1 C8 97.04(13) . . ?
N3 Sr1 C7 104.26(13) . . ?
N3 Sr1 C6 131.20(13) . . ?
N3 Sr1 C10 143.61(13) . . ?
C9 Sr1 C8 28.33(12) . . ?
C9 Sr1 C7 46.35(12) . . ?
C9 Sr1 C6 47.42(12) . . ?
C1 Sr1 C9 106.63(13) . . ?
C1 Sr1 C8 117.90(12) . . ?
C1 Sr1 C7 95.43(12) . . ?
C1 Sr1 C6 71.11(12) . . ?
C1 Sr1 C10 77.92(12) . . ?
C7 Sr1 C8 28.09(12) . . ?
C6 Sr1 C8 46.93(12) . . ?
C6 Sr1 C7 27.96(13) . . ?
C10 Sr1 C9 28.92(12) . . ?
C10 Sr1 C8 46.59(12) . . ?
C10 Sr1 C7 45.70(13) . . ?
C10 Sr1 C6 28.22(13) . . ?
N3 Si1 C33 115.2(2) . . ?
N3 Si1 C31 113.8(2) . . ?
N3 Si1 C32 110.6(2) . . ?
C33 Si1 C31 105.2(2) . . ?
C32 Si1 C33 105.5(2) . . ?
C32 Si1 C31 105.8(2) . . ?
N3 Si2 C35 108.4(2) . . ?
N3 Si2 C34 115.6(3) . . ?
N3 Si2 C36 114.5(3) . . ?
C35 Si2 C36 107.0(3) . . ?
C34 Si2 C35 105.2(3) . . ?
C34 Si2 C36 105.4(3) . . ?
C1 N2 C4 124.8(4) . . ?
C1 N2 C3 113.1(4) . . ?
C3 N2 C4 122.1(4) . . ?
C2 N1 C1 112.8(4) . . ?
C2 N1 C19 122.1(4) . . ?
C1 N1 C19 124.7(4) . . ?
C37 O1 Sr1 128.1(3) . . ?
C40 O1 Sr1 121.1(3) . . ?
C40 O1 C37 108.9(4) . . ?
Si1 N3 Sr1 116.8(2) . . ?
Si2 N3 Sr1 115.40(19) . . ?
Si2 N3 Si1 127.4(2) . . ?
C14 C9 Sr1 115.4(3) . . ?
C14 C9 C8 133.0(4) . . ?
C14 C9 C10 120.0(4) . . ?
C8 C9 Sr1 78.3(3) . . ?
C8 C9 C10 106.9(4) . . ?
C10 C9 Sr1 75.0(2) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
N1 C2 H2 127.0 . . ?
C3 C2 N1 106.1(4) . . ?
C3 C2 H2 127.0 . . ?
C8 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C8 120.0(4) . . ?
N2 C1 Sr1 121.8(3) . . ?
N2 C1 N1 101.7(4) . . ?
N1 C1 Sr1 136.1(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.3(5) . . ?
C19 C24 C25 121.7(4) . . ?
C23 C24 C19 117.2(4) . . ?
C23 C24 C25 120.8(4) . . ?
C24 C19 N1 117.9(4) . . ?
C24 C19 C20 122.6(4) . . ?
C20 C19 N1 119.4(4) . . ?
C9 C8 Sr1 73.4(2) . . ?
C15 C8 Sr1 118.7(3) . . ?
C15 C8 C9 132.5(4) . . ?
C15 C8 C7 120.7(4) . . ?
C7 C8 Sr1 75.6(2) . . ?
C7 C8 C9 106.7(4) . . ?
C8 C7 Sr1 76.3(2) . . ?
C6 C7 Sr1 74.1(2) . . ?
C6 C7 C8 110.0(4) . . ?
C6 C7 C18 131.8(4) . . ?
C18 C7 Sr1 118.1(3) . . ?
C18 C7 C8 118.1(4) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 111.8(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C7 C6 Sr1 78.0(3) . . ?
C7 C6 C5 124.1(4) . . ?
C10 C6 Sr1 75.2(2) . . ?
C10 C6 C7 106.7(4) . . ?
C10 C6 C5 128.4(4) . . ?
C5 C6 Sr1 120.8(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C19 C20 C28 121.9(4) . . ?
C21 C20 C19 117.8(4) . . ?
C21 C20 C28 120.1(4) . . ?
C9 C10 Sr1 76.1(2) . . ?
C11 C10 Sr1 114.2(3) . . ?
C11 C10 C9 118.4(4) . . ?
C6 C10 Sr1 76.6(3) . . ?
C6 C10 C9 109.6(4) . . ?
C6 C10 C11 132.0(4) . . ?
C7 C18 H18 120.4 . . ?
C17 C18 C7 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.3(4) . . ?
C2 C3 H3 126.9 . . ?
C20 C28 H28 108.1 . . ?
C20 C28 C29 110.1(4) . . ?
C20 C28 C30 113.1(4) . . ?
C29 C28 H28 108.1 . . ?
C29 C28 C30 109.0(5) . . ?
C30 C28 H28 108.1 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C25 C26 113.1(4) . . ?
C24 C25 C27 109.4(4) . . ?
C24 C25 H25 107(4) . . ?
C26 C25 H25 107(4) . . ?
C27 C25 C26 111.6(5) . . ?
C27 C25 H25 108(4) . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C37 H37A 110.8 . . ?
O1 C37 H37B 110.8 . . ?
O1 C37 C38 104.9(4) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
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 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C40 H40A 110.4 . . ?
O1 C40 H40B 110.4 . . ?
O1 C40 C39 106.8(5) . . ?
H40A C40 H40B 108.6 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C38 C39 C40 104.2(5) . . ?
C38 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 C37 103.1(5) . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
Sr1 O1 C37 C38 140.0(4) . . . . ?
Sr1 O1 C40 C39 -161.5(4) . . . . ?
Sr1 C9 C14 C13 -87.2(5) . . . . ?
Sr1 C9 C8 C15 -113.9(5) . . . . ?
Sr1 C9 C8 C7 68.8(3) . . . . ?
Sr1 C9 C10 C11 110.3(4) . . . . ?
Sr1 C9 C10 C6 -70.0(3) . . . . ?
Sr1 C8 C7 C6 67.1(3) . . . . ?
Sr1 C8 C7 C18 -114.9(4) . . . . ?
Sr1 C7 C6 C10 70.3(3) . . . . ?
Sr1 C7 C6 C5 -119.2(4) . . . . ?
Sr1 C7 C18 C17 -89.4(5) . . . . ?
Sr1 C6 C10 C9 69.7(3) . . . . ?
Sr1 C6 C10 C11 -110.7(5) . . . . ?
Sr1 C6 C5 C4 -15.1(5) . . . . ?
N2 C4 C5 C6 76.8(5) . . . . ?
N1 C2 C3 N2 1.3(5) . . . . ?
N1 C19 C20 C28 1.7(7) . . . . ?
N1 C19 C20 C21 177.6(4) . . . . ?
O1 C37 C38 C39 34.6(6) . . . . ?
O1 C40 C39 C38 17.7(7) . . . . ?
C9 C14 C13 C12 0.5(7) . . . . ?
C9 C8 C7 Sr1 -67.3(3) . . . . ?
C9 C8 C7 C6 -0.3(5) . . . . ?
C9 C8 C7 C18 177.8(4) . . . . ?
C14 C9 C8 Sr1 113.9(5) . . . . ?
C14 C9 C8 C15 0.0(9) . . . . ?
C14 C9 C8 C7 -177.2(5) . . . . ?
C14 C9 C10 Sr1 -111.0(4) . . . . ?
C14 C9 C10 C11 -0.7(6) . . . . ?
C14 C9 C10 C6 179.0(4) . . . . ?
C14 C13 C12 C11 0.7(7) . . . . ?
C2 N1 C1 Sr1 174.9(3) . . . . ?
C2 N1 C1 N2 1.3(5) . . . . ?
C2 N1 C19 C24 95.2(5) . . . . ?
C2 N1 C19 C20 -81.4(6) . . . . ?
C15 C8 C7 Sr1 115.0(4) . . . . ?
C15 C8 C7 C6 -177.9(4) . . . . ?
C15 C8 C7 C18 0.2(6) . . . . ?
C1 N2 C4 C5 -72.9(5) . . . . ?
C1 N2 C3 C2 -0.6(5) . . . . ?
C1 N1 C2 C3 -1.7(5) . . . . ?
C1 N1 C19 C24 -77.0(6) . . . . ?
C1 N1 C19 C20 106.5(5) . . . . ?
C24 C19 C20 C28 -174.7(4) . . . . ?
C24 C19 C20 C21 1.2(7) . . . . ?
C24 C23 C22 C21 1.6(7) . . . . ?
C19 N1 C2 C3 -174.7(4) . . . . ?
C19 N1 C1 Sr1 -12.3(7) . . . . ?
C19 N1 C1 N2 174.1(4) . . . . ?
C19 C24 C23 C22 0.2(7) . . . . ?
C19 C24 C25 C26 131.5(5) . . . . ?
C19 C24 C25 C27 -103.4(5) . . . . ?
C19 C20 C28 C29 96.1(5) . . . . ?
C19 C20 C28 C30 -141.6(5) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C8 C9 C14 C13 175.0(5) . . . . ?
C8 C9 C10 Sr1 72.5(3) . . . . ?
C8 C9 C10 C11 -177.2(4) . . . . ?
C8 C9 C10 C6 2.4(5) . . . . ?
C8 C15 C16 C17 -0.4(7) . . . . ?
C8 C7 C6 Sr1 -68.5(3) . . . . ?
C8 C7 C6 C10 1.8(5) . . . . ?
C8 C7 C6 C5 172.3(4) . . . . ?
C8 C7 C18 C17 -0.4(6) . . . . ?
C7 C6 C10 Sr1 -72.3(3) . . . . ?
C7 C6 C10 C9 -2.6(5) . . . . ?
C7 C6 C10 C11 177.0(5) . . . . ?
C7 C6 C5 C4 81.3(5) . . . . ?
C7 C18 C17 C16 0.2(7) . . . . ?
C4 N2 C1 Sr1 2.2(6) . . . . ?
C4 N2 C1 N1 177.0(4) . . . . ?
C4 N2 C3 C2 -178.1(4) . . . . ?
C6 C7 C18 C17 177.2(5) . . . . ?
C23 C24 C19 N1 -178.1(4) . . . . ?
C23 C24 C19 C20 -1.7(7) . . . . ?
C23 C24 C25 C26 -55.0(6) . . . . ?
C23 C24 C25 C27 70.0(6) . . . . ?
C23 C22 C21 C20 -2.1(8) . . . . ?
C10 C9 C14 C13 -0.5(7) . . . . ?
C10 C9 C8 Sr1 -70.1(3) . . . . ?
C10 C9 C8 C15 175.9(5) . . . . ?
C10 C9 C8 C7 -1.3(5) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C10 C6 C5 C4 -110.3(5) . . . . ?
C18 C7 C6 Sr1 113.7(5) . . . . ?
C18 C7 C6 C10 -176.0(5) . . . . ?
C18 C7 C6 C5 -5.4(8) . . . . ?
C18 C17 C16 C15 0.2(8) . . . . ?
C3 N2 C1 Sr1 -175.2(3) . . . . ?
C3 N2 C1 N1 -0.4(5) . . . . ?
C3 N2 C4 C5 104.3(5) . . . . ?
C28 C20 C21 C22 176.7(5) . . . . ?
C5 C6 C10 Sr1 117.7(4) . . . . ?
C5 C6 C10 C9 -172.6(4) . . . . ?
C5 C6 C10 C11 7.0(8) . . . . ?
C12 C11 C10 Sr1 88.6(5) . . . . ?
C12 C11 C10 C9 1.8(7) . . . . ?
C12 C11 C10 C6 -177.8(5) . . . . ?
C33 Si1 N3 Sr1 -117.4(2) . . . . ?
C33 Si1 N3 Si2 55.1(4) . . . . ?
C25 C24 C19 N1 -4.4(6) . . . . ?
C25 C24 C19 C20 172.0(4) . . . . ?
C25 C24 C23 C22 -173.5(4) . . . . ?
C31 Si1 N3 Sr1 121.0(2) . . . . ?
C31 Si1 N3 Si2 -66.5(4) . . . . ?
C16 C15 C8 Sr1 89.9(5) . . . . ?
C16 C15 C8 C9 -176.7(5) . . . . ?
C16 C15 C8 C7 0.2(7) . . . . ?
C37 O1 C40 C39 4.1(6) . . . . ?
C32 Si1 N3 Sr1 2.0(3) . . . . ?
C32 Si1 N3 Si2 174.5(3) . . . . ?
C21 C20 C28 C29 -79.7(6) . . . . ?
C21 C20 C28 C30 42.6(7) . . . . ?
C35 Si2 N3 Sr1 3.5(3) . . . . ?
C35 Si2 N3 Si1 -169.1(3) . . . . ?
C40 O1 C37 C38 -24.3(6) . . . . ?
C40 C39 C38 C37 -31.7(7) . . . . ?
C34 Si2 N3 Sr1 121.3(3) . . . . ?
C34 Si2 N3 Si1 -51.3(4) . . . . ?
C36 Si2 N3 Sr1 -115.9(3) . . . . ?
C36 Si2 N3 Si1 71.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8332(14)
2 0.1668(14)

####################################################################### 
# 
# 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_sm-111d
_database_code_depnum_ccdc_archive 'CCDC 2326770'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35.994 H48.981 Ca N3 Si2'
_chemical_formula_sum            'C35.99 H48.98 Ca N3 Si2'
_chemical_formula_weight         619.94
_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'
Ca Ca 0.3641 1.2855 '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           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                   21.9451(2)
_cell_length_b                   9.60320(10)
_cell_length_c                   35.7576(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.8930(10)
_cell_angle_gamma                90
_cell_volume                     7247.62(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22452
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      68.0860
_cell_measurement_theta_min      2.5730
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            27194
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.179
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  35.00   0.50    0.48    --  -40.33  12.00 -30.00  118
  2  ω    -31.00  30.00   0.50    0.48    --  -40.33  25.00 -90.00  122
  3  ω    -31.00  30.00   0.50    0.48    --  -40.33  25.00  60.00  122
  4  ω    -47.00 -15.00   0.50    2.40    --  -82.50  42.00  30.00   64
  5  ω    -47.00 -15.00   0.50    2.40    --  -82.50  42.00 -60.00   64
  6  ω   -108.00 -15.00   0.50    0.48    --  -40.33 -71.00  14.00  186
  7  ω    -28.00  66.00   0.50    0.48    --   40.33 -71.00  14.00  188
  8  ω     41.00  99.00   0.50    0.48    --   40.33-138.00 -60.00  116
  9  ω     41.00  99.00   0.50    0.48    --   40.33-138.00-180.00  116
 10  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00-180.00   54
 11  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00-150.00   54
 12  ω     82.00 167.00   0.50    2.40    --   96.67  25.00-120.00  170
 13  ω     82.00 167.00   0.50    2.40    --   96.67  25.00 -60.00  170
 14  ω    105.00 170.00   0.50    2.40    --   96.67  96.00  60.00  130
 15  ω     81.00 164.00   0.50    2.40    --   96.67 145.00  90.00  166
 16  ω     80.00 163.00   0.50    2.40    --   96.67  42.00 120.00  166
 17  ω     72.00 165.00   0.50    2.40    --   96.67  71.00 145.00  186
 18  ω     29.00  89.00   0.50    2.40    --   96.67 -71.00  14.00  120
 19  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00  30.00   54
 20  ω     29.00  68.00   0.50    2.40    --   96.67 -59.00   0.00   78
 21  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00  60.00   54
 22  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00  90.00   54
 23  ω     29.00  68.00   0.50    2.40    --   96.67 -59.00 120.00   78
 24  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00 150.00   54
 25  ω     29.00  83.00   0.50    2.40    --   96.67 -68.00  90.00  108
 26  ω     30.00  57.00   0.50    2.40    --   96.67 -50.00   0.00   54
 27  ω     29.00  83.00   0.50    2.40    --   96.67 -68.00  60.00  108
 28  ω     30.00 109.00   0.50    2.40    --   96.67-117.00  30.00  158
 29  ω     78.00 163.00   0.50    2.40    --   96.67  50.00-120.00  170
 30  ω     15.00 109.00   0.50    0.48    --   40.33  71.00 145.00  188
 31  ω    -35.00  24.00   0.50    0.48    --   40.33 -12.00  60.00  118
 32  ω    -65.00  28.00   0.50    0.48    --  -40.33  71.00 145.00  186
 33  ω    -89.00 -14.00   0.50    2.40    --  -82.50  71.00 145.00  150
 34  ω   -151.00 -57.00   0.50    2.40    --  -82.50 -71.00  14.00  188
 35  ω    -35.00  24.00   0.50    0.48    --   40.33 -12.00-180.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_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                6373
_reflns_number_total             6559
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.042
_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)+(0.0431P)²+13.3262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Fixed Sof: Ca1(0.97) Ca2(0.03)
2.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C15(H15), C18(H18), C14(H14), C11(H11), C16(H16), C12(H12),
 C17(H17), C13(H13), C21(H21), C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C33(H33A,
 H33B,H33C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.34156(2) 0.34399(4) 0.36444(2) 0.01760(10) Uani 0.97 1 d . . P . .
Si2 Si 0.28280(2) 0.15465(5) 0.42906(2) 0.02521(13) Uani 1 1 d . . . . .
Si1 Si 0.36917(3) 0.41410(6) 0.45244(2) 0.03019(14) Uani 1 1 d . . . . .
N1 N 0.46350(6) 0.14926(14) 0.33521(4) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.37244(6) 0.12365(15) 0.29518(4) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.33024(7) 0.28646(17) 0.42337(4) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.24234(8) 0.52296(18) 0.33166(5) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.23060(8) 0.39726(18) 0.30852(5) 0.0185(3) Uani 1 1 d . . . . .
C6 C 0.27891(8) 0.38155(18) 0.28892(5) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.29695(8) 0.58779(18) 0.32497(5) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.31807(8) 0.50084(18) 0.29810(5) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.41487(8) 0.05736(19) 0.27897(5) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.405296 0.010019 0.254731 0.027 Uiso 1 1 calc R U . . .
C19 C 0.51454(8) 0.18982(19) 0.36849(5) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.47258(8) 0.07294(19) 0.30429(5) 0.0216(4) Uani 1 1 d . . . . .
H2 H 0.511668 0.038480 0.301481 0.026 Uiso 1 1 calc R U . . .
C1 C 0.40123(8) 0.18222(17) 0.33013(5) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.28036(8) 0.27023(19) 0.25957(5) 0.0222(4) Uani 1 1 d . . . . .
H5A H 0.307930 0.302360 0.243526 0.027 Uiso 1 1 calc R U . . .
H5B H 0.237052 0.259341 0.242070 0.027 Uiso 1 1 calc R U . . .
C15 C 0.32690(9) 0.71662(19) 0.33742(5) 0.0259(4) Uani 1 1 d . . . . .
H15 H 0.313102 0.773080 0.355334 0.031 Uiso 1 1 calc R U . . .
C18 C 0.37027(8) 0.5481(2) 0.28498(5) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.386337 0.492127 0.267940 0.031 Uiso 1 1 calc R U . . .
C4 C 0.30378(8) 0.12753(18) 0.27646(5) 0.0215(4) Uani 1 1 d . . . . .
H4A H 0.281058 0.101381 0.295822 0.026 Uiso 1 1 calc R U . . .
H4B H 0.293302 0.057523 0.255342 0.026 Uiso 1 1 calc R U . . .
C14 C 0.20114(9) 0.5628(2) 0.35383(5) 0.0264(4) Uani 1 1 d . . . . .
H14 H 0.209580 0.644169 0.369514 0.032 Uiso 1 1 calc R U . . .
C11 C 0.17591(8) 0.3175(2) 0.30797(5) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.166784 0.234558 0.292997 0.030 Uiso 1 1 calc R U . . .
C16 C 0.37607(9) 0.7592(2) 0.32336(6) 0.0316(4) Uani 1 1 d . . . . .
H16 H 0.396043 0.846133 0.331389 0.038 Uiso 1 1 calc R U . . .
C12 C 0.13622(9) 0.3621(2) 0.32948(6) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.099214 0.309633 0.328720 0.038 Uiso 1 1 calc R U . . .
C24 C 0.52499(8) 0.1111(2) 0.40262(5) 0.0275(4) Uani 1 1 d . . . . .
C17 C 0.39718(9) 0.6752(2) 0.29715(6) 0.0316(4) Uani 1 1 d . . . . .
H17 H 0.431025 0.707401 0.287600 0.038 Uiso 1 1 calc R U . . .
C20 C 0.55269(9) 0.3024(2) 0.36427(6) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.14889(9) 0.4834(2) 0.35257(6) 0.0323(4) Uani 1 1 d . . . . .
H13 H 0.120882 0.510144 0.367376 0.039 Uiso 1 1 calc R U . . .
C25 C 0.48591(9) -0.0159(2) 0.40571(5) 0.0316(4) Uani 1 1 d . . . . .
H25 H 0.444390 -0.007480 0.385445 0.038 Uiso 1 1 calc R U . . .
C34 C 0.20461(9) 0.2128(2) 0.43531(6) 0.0346(5) Uani 1 1 d . . . . .
H34A H 0.211653 0.268042 0.459154 0.052 Uiso 1 1 calc R U . . .
H34B H 0.178802 0.131058 0.437093 0.052 Uiso 1 1 calc R U . . .
H34C H 0.182495 0.269613 0.412942 0.052 Uiso 1 1 calc R U . . .
C36 C 0.26531(10) 0.0457(2) 0.38347(6) 0.0358(5) Uani 1 1 d . . . . .
H36A H 0.239616 0.099853 0.361552 0.054 Uiso 1 1 calc R U . . .
H36B H 0.242030 -0.038095 0.387026 0.054 Uiso 1 1 calc R U . . .
H36C H 0.305183 0.018768 0.378140 0.054 Uiso 1 1 calc R U . . .
C21 C 0.60360(10) 0.3354(3) 0.39623(7) 0.0417(5) Uani 1 1 d . . . . .
H21 H 0.630563 0.411045 0.394462 0.050 Uiso 1 1 calc R U . . .
C26 C 0.51833(10) -0.1482(2) 0.39722(7) 0.0377(5) Uani 1 1 d . . . . .
H26A H 0.523164 -0.143614 0.370805 0.057 Uiso 1 1 calc R U . . .
H26B H 0.492481 -0.229322 0.399489 0.057 Uiso 1 1 calc R U . . .
H26C H 0.560164 -0.156616 0.415932 0.057 Uiso 1 1 calc R U . . .
C23 C 0.57671(10) 0.1503(3) 0.43360(6) 0.0460(6) Uani 1 1 d . . . . .
H23 H 0.585348 0.100198 0.457392 0.055 Uiso 1 1 calc R U . . .
C28 C 0.54154(10) 0.3829(2) 0.32650(7) 0.0409(5) Uani 1 1 d . . . . .
H28 H 0.497002 0.364787 0.310822 0.049 Uiso 1 1 calc R U . . .
C22 C 0.61525(11) 0.2602(3) 0.43011(7) 0.0525(7) Uani 1 1 d . . . . .
H22 H 0.650254 0.284212 0.451398 0.063 Uiso 1 1 calc R U . . .
C32 C 0.41891(11) 0.5083(2) 0.42413(6) 0.0403(7) Uani 0.994(7) 1 d . . P . .
H32A H 0.446165 0.440979 0.415840 0.061 Uiso 0.994(7) 1 calc R U P . .
H32B H 0.445238 0.578912 0.440794 0.061 Uiso 0.994(7) 1 calc R U P . .
H32C H 0.390883 0.553294 0.401223 0.061 Uiso 0.994(7) 1 calc R U P . .
C35 C 0.31797(11) 0.0342(2) 0.47081(6) 0.0405(5) Uani 1 1 d . . . . .
H35A H 0.357576 -0.005113 0.467798 0.061 Uiso 1 1 calc R U . . .
H35B H 0.288059 -0.041323 0.471106 0.061 Uiso 1 1 calc R U . . .
H35C H 0.326630 0.086098 0.495297 0.061 Uiso 1 1 calc R U . . .
C31 C 0.42635(12) 0.3572(3) 0.49881(6) 0.0481(6) Uani 1 1 d . . . . .
H31A H 0.404071 0.301535 0.513895 0.072 Uiso 1 1 calc R U . . .
H31B H 0.445150 0.439234 0.513907 0.072 Uiso 1 1 calc R U . . .
H31C H 0.459860 0.300949 0.492962 0.072 Uiso 1 1 calc R U . . .
C27 C 0.47212(13) -0.0272(3) 0.44542(7) 0.0535(7) Uani 1 1 d . . . . .
H27A H 0.511818 -0.043182 0.465648 0.080 Uiso 1 1 calc R U . . .
H27B H 0.443137 -0.105202 0.445044 0.080 Uiso 1 1 calc R U . . .
H27C H 0.452599 0.059365 0.450931 0.080 Uiso 1 1 calc R U . . .
C33 C 0.31661(14) 0.5505(3) 0.46506(8) 0.0582(7) Uani 1 1 d . . . . .
H33A H 0.285108 0.580847 0.441355 0.087 Uiso 1 1 calc R U . . .
H33B H 0.342361 0.630383 0.477130 0.087 Uiso 1 1 calc R U . . .
H33C H 0.294963 0.511398 0.483276 0.087 Uiso 1 1 calc R U . . .
C29 C 0.58608(13) 0.3312(3) 0.30279(9) 0.0639(8) Uani 1 1 d . . . . .
H29A H 0.573417 0.372752 0.276770 0.096 Uiso 1 1 calc R U . . .
H29B H 0.583412 0.229517 0.300550 0.096 Uiso 1 1 calc R U . . .
H29C H 0.629728 0.358371 0.315955 0.096 Uiso 1 1 calc R U . . .
C30 C 0.54913(13) 0.5390(3) 0.33268(13) 0.0824(12) Uani 1 1 d . . . . .
H30A H 0.594078 0.561487 0.343533 0.124 Uiso 1 1 calc R U . . .
H30B H 0.525344 0.569457 0.350755 0.124 Uiso 1 1 calc R U . . .
H30C H 0.532868 0.586957 0.307734 0.124 Uiso 1 1 calc R U . . .
Ca2 Ca 0.3330(6) 0.3299(14) 0.3793(5) 0.020(3) Uiso 0.03 1 d . . P . .


_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 N3 2.2569(15) . ?
Ca1 C9 2.7696(17) . ?
Ca1 C10 2.7427(16) . ?
Ca1 C6 2.6981(16) . ?
Ca1 C7 2.7373(16) . ?
Ca1 C1 2.5521(17) . ?
Ca1 Ca2 0.623(17) . ?
Si2 N3 1.6863(17) . ?
Si2 C34 1.875(2) . ?
Si2 C36 1.886(2) . ?
Si2 C35 1.879(2) . ?
Si2 Ca2 2.880(17) . ?
Si1 N3 1.6813(16) . ?
Si1 C32 1.908(2) . ?
Si1 C31 1.866(2) . ?
Si1 C33 1.880(3) . ?
Si1 Ca2 2.645(16) . ?
N1 C19 1.447(2) . ?
N1 C2 1.386(2) . ?
N1 C1 1.365(2) . ?
N2 C3 1.380(2) . ?
N2 C1 1.358(2) . ?
N2 C4 1.472(2) . ?
N3 Ca2 1.649(17) . ?
C9 C10 1.446(2) . ?
C9 C8 1.428(2) . ?
C9 C14 1.409(2) . ?
C9 Ca2 2.906(14) . ?
C10 C6 1.430(2) . ?
C10 C11 1.419(2) . ?
C10 Ca2 2.959(14) . ?
C6 C7 1.416(2) . ?
C6 C5 1.505(2) . ?
C6 Ca2 3.161(16) . ?
C8 C7 1.442(2) . ?
C8 C15 1.414(3) . ?
C8 Ca2 3.113(15) . ?
C7 C18 1.426(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.348(2) . ?
C19 C24 1.400(3) . ?
C19 C20 1.400(3) . ?
C2 H2 0.9500 . ?
C1 Ca2 2.962(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.529(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.374(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.367(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(3) . ?
C24 C25 1.512(3) . ?
C24 C23 1.403(3) . ?
C17 H17 0.9500 . ?
C20 C21 1.398(3) . ?
C20 C28 1.517(3) . ?
C13 H13 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.527(3) . ?
C25 C27 1.535(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 Ca2 3.131(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.380(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.541(4) . ?
C28 C30 1.518(3) . ?
C22 H22 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 Ca2 2.721(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N3 Ca1 C9 105.80(5) . . ?
N3 Ca1 C10 115.07(5) . . ?
N3 Ca1 C6 144.20(5) . . ?
N3 Ca1 C7 154.31(6) . . ?
N3 Ca1 C1 120.13(6) . . ?
C10 Ca1 C9 30.41(5) . . ?
C6 Ca1 C9 50.75(5) . . ?
C6 Ca1 C10 30.46(5) . . ?
C6 Ca1 C7 30.18(5) . . ?
C7 Ca1 C9 49.62(5) . . ?
C7 Ca1 C10 49.20(5) . . ?
C1 Ca1 C9 128.44(5) . . ?
C1 Ca1 C10 103.47(5) . . ?
C1 Ca1 C6 77.77(5) . . ?
C1 Ca1 C7 85.30(5) . . ?
Ca2 Ca1 N3 10.7(12) . . ?
Ca2 Ca1 C9 96.4(12) . . ?
Ca2 Ca1 C10 104.3(12) . . ?
Ca2 Ca1 C6 133.7(12) . . ?
Ca2 Ca1 C7 145.9(12) . . ?
Ca2 Ca1 C1 126.1(12) . . ?
N3 Si2 Ca1 33.75(5) . . ?
N3 Si2 C34 113.97(9) . . ?
N3 Si2 C36 107.36(9) . . ?
N3 Si2 C35 115.16(9) . . ?
N3 Si2 Ca2 29.9(3) . . ?
C34 Si2 Ca1 116.38(7) . . ?
C34 Si2 C36 106.97(10) . . ?
C34 Si2 C35 106.19(10) . . ?
C34 Si2 Ca2 114.7(3) . . ?
C36 Si2 Ca1 74.86(7) . . ?
C36 Si2 Ca2 79.1(3) . . ?
C35 Si2 Ca1 135.06(7) . . ?
C35 Si2 C36 106.69(11) . . ?
C35 Si2 Ca2 135.0(3) . . ?
Ca2 Si2 Ca1 4.3(3) . . ?
N3 Si1 Ca1 44.89(5) . . ?
N3 Si1 C32 106.57(9) . . ?
N3 Si1 C31 116.11(10) . . ?
N3 Si1 C33 114.53(11) . . ?
N3 Si1 Ca2 37.0(3) . . ?
C32 Si1 Ca1 63.07(7) . . ?
C32 Si1 Ca2 71.3(3) . . ?
C31 Si1 Ca1 137.10(9) . . ?
C31 Si1 C32 105.48(11) . . ?
C31 Si1 C33 107.36(12) . . ?
C31 Si1 Ca2 137.4(3) . . ?
C33 Si1 Ca1 115.54(8) . . ?
C33 Si1 C32 105.95(13) . . ?
C33 Si1 Ca2 114.4(3) . . ?
Ca2 Si1 Ca1 8.3(3) . . ?
C2 N1 C19 123.41(14) . . ?
C1 N1 C19 124.63(14) . . ?
C1 N1 C2 111.96(14) . . ?
C3 N2 C4 123.04(14) . . ?
C1 N2 C3 112.35(14) . . ?
C1 N2 C4 124.61(14) . . ?
Si2 N3 Ca1 121.73(8) . . ?
Si1 N3 Ca1 103.40(8) . . ?
Si1 N3 Si2 134.31(9) . . ?
Ca2 N3 Ca1 4.0(5) . . ?
Ca2 N3 Si2 119.4(5) . . ?
Ca2 N3 Si1 105.2(5) . . ?
Ca1 C9 Ca2 12.3(3) . . ?
C10 C9 Ca1 73.77(9) . . ?
C10 C9 Ca2 77.8(3) . . ?
C8 C9 Ca1 75.10(9) . . ?
C8 C9 C10 107.12(14) . . ?
C8 C9 Ca2 84.5(3) . . ?
C14 C9 Ca1 118.80(11) . . ?
C14 C9 C10 120.50(16) . . ?
C14 C9 C8 132.32(17) . . ?
C14 C9 Ca2 106.6(4) . . ?
Ca1 C10 Ca2 11.8(3) . . ?
C9 C10 Ca1 75.82(9) . . ?
C9 C10 Ca2 73.7(3) . . ?
C6 C10 Ca1 73.04(9) . . ?
C6 C10 C9 109.19(15) . . ?
C6 C10 Ca2 84.5(3) . . ?
C11 C10 Ca1 119.20(11) . . ?
C11 C10 C9 118.41(16) . . ?
C11 C10 C6 132.37(16) . . ?
C11 C10 Ca2 109.6(3) . . ?
Ca1 C6 Ca2 8.2(3) . . ?
C10 C6 Ca1 76.50(9) . . ?
C10 C6 C5 125.24(15) . . ?
C10 C6 Ca2 68.7(3) . . ?
C7 C6 Ca1 76.44(9) . . ?
C7 C6 C10 106.59(14) . . ?
C7 C6 C5 127.53(15) . . ?
C7 C6 Ca2 81.7(3) . . ?
C5 C6 Ca1 120.06(11) . . ?
C5 C6 Ca2 121.8(3) . . ?
Ca1 C8 Ca2 10.2(3) . . ?
C9 C8 Ca1 75.03(9) . . ?
C9 C8 C7 107.27(15) . . ?
C9 C8 Ca2 68.3(3) . . ?
C7 C8 Ca1 73.56(9) . . ?
C7 C8 Ca2 83.2(3) . . ?
C15 C8 Ca1 120.66(11) . . ?
C15 C8 C9 131.90(17) . . ?
C15 C8 C7 120.65(16) . . ?
C15 C8 Ca2 118.9(3) . . ?
C6 C7 Ca1 73.38(9) . . ?
C6 C7 C8 109.73(15) . . ?
C6 C7 C18 132.30(16) . . ?
C8 C7 Ca1 76.10(9) . . ?
C18 C7 Ca1 118.87(11) . . ?
C18 C7 C8 117.94(16) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.54(15) . . ?
C2 C3 H3 126.7 . . ?
C24 C19 N1 118.48(16) . . ?
C24 C19 C20 123.40(17) . . ?
C20 C19 N1 118.06(16) . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.29(15) . . ?
C3 C2 H2 126.9 . . ?
Ca1 C1 Ca2 9.8(3) . . ?
N1 C1 Ca1 134.73(11) . . ?
N1 C1 Ca2 133.0(3) . . ?
N2 C1 Ca1 121.59(11) . . ?
N2 C1 N1 102.86(14) . . ?
N2 C1 Ca2 124.1(3) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C6 C5 C4 115.49(14) . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C8 C15 H15 120.3 . . ?
C16 C15 C8 119.34(18) . . ?
C16 C15 H15 120.3 . . ?
C7 C18 H18 120.2 . . ?
C17 C18 C7 119.55(18) . . ?
C17 C18 H18 120.2 . . ?
N2 C4 C5 113.19(14) . . ?
N2 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.44(18) . . ?
C13 C14 H14 120.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.05(18) . . ?
C12 C11 H11 120.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.57(18) . . ?
C17 C16 H16 119.7 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.00(18) . . ?
C13 C12 H12 119.0 . . ?
C19 C24 C25 122.55(16) . . ?
C19 C24 C23 116.59(19) . . ?
C23 C24 C25 120.73(19) . . ?
C18 C17 C16 121.91(18) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C20 C28 122.27(17) . . ?
C21 C20 C19 117.0(2) . . ?
C21 C20 C28 120.66(19) . . ?
C14 C13 C12 120.59(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C24 C25 H25 107.7 . . ?
C24 C25 C26 110.62(16) . . ?
C24 C25 C27 112.61(19) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.19(18) . . ?
C27 C25 H25 107.7 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
Si2 C36 Ca2 64.6(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Ca2 C36 H36A 71.1 . . ?
Ca2 C36 H36B 173.4 . . ?
Ca2 C36 H36C 76.1 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
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 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C20 C28 H28 107.8 . . ?
C20 C28 C29 110.70(18) . . ?
C20 C28 C30 112.9(2) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 109.7(2) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
Ca1 C32 H32A 72.1 . . ?
Ca1 C32 H32B 168.7 . . ?
Ca1 C32 H32C 60.3 . . ?
Si1 C32 Ca1 79.81(7) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
Si1 C32 Ca2 67.0(4) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ca2 C32 Ca1 12.8(4) . . ?
Ca2 C32 H32A 77.8 . . ?
Ca2 C32 H32B 172.8 . . ?
Ca2 C32 H32C 67.1 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Ca1 Ca2 Si2 155.2(15) . . ?
Ca1 Ca2 Si1 134.2(14) . . ?
Ca1 Ca2 N3 165.2(16) . . ?
Ca1 Ca2 C9 71.3(12) . . ?
Ca1 Ca2 C10 63.9(11) . . ?
Ca1 Ca2 C6 38.1(10) . . ?
Ca1 Ca2 C8 51.7(11) . . ?
Ca1 Ca2 C1 44.1(11) . . ?
Ca1 Ca2 C36 119.2(14) . . ?
Ca1 Ca2 C32 92.5(13) . . ?
Si2 Ca2 C9 114.7(5) . . ?
Si2 Ca2 C10 109.1(4) . . ?
Si2 Ca2 C6 128.6(4) . . ?
Si2 Ca2 C8 140.8(5) . . ?
Si2 Ca2 C1 115.3(4) . . ?
Si2 Ca2 C36 36.27(18) . . ?
Si1 Ca2 Si2 68.2(4) . . ?
Si1 Ca2 C9 110.9(5) . . ?
Si1 Ca2 C10 136.9(5) . . ?
Si1 Ca2 C6 152.9(5) . . ?
Si1 Ca2 C8 109.3(4) . . ?
Si1 Ca2 C1 132.1(5) . . ?
Si1 Ca2 C36 103.7(5) . . ?
Si1 Ca2 C32 41.6(2) . . ?
N3 Ca2 Si2 30.7(3) . . ?
N3 Ca2 Si1 37.9(3) . . ?
N3 Ca2 C9 121.5(7) . . ?
N3 Ca2 C10 130.9(7) . . ?
N3 Ca2 C6 156.2(7) . . ?
N3 Ca2 C8 136.7(7) . . ?
N3 Ca2 C1 127.1(6) . . ?
N3 Ca2 C36 65.9(5) . . ?
N3 Ca2 C32 78.3(5) . . ?
C9 Ca2 C10 28.53(14) . . ?
C9 Ca2 C6 45.2(2) . . ?
C9 Ca2 C8 27.17(14) . . ?
C9 Ca2 C1 109.5(5) . . ?
C9 Ca2 C36 109.0(4) . . ?
C10 Ca2 C6 26.76(14) . . ?
C10 Ca2 C8 44.7(2) . . ?
C10 Ca2 C1 89.2(4) . . ?
C10 Ca2 C36 88.4(3) . . ?
C8 Ca2 C6 43.7(2) . . ?
C8 Ca2 C36 132.9(4) . . ?
C1 Ca2 C6 65.1(3) . . ?
C1 Ca2 C8 95.4(5) . . ?
C1 Ca2 C36 86.3(3) . . ?
C36 Ca2 C6 97.8(4) . . ?
C32 Ca2 Si2 108.9(5) . . ?
C32 Ca2 C9 101.3(4) . . ?
C32 Ca2 C10 127.4(5) . . ?
C32 Ca2 C6 120.6(5) . . ?
C32 Ca2 C8 83.3(4) . . ?
C32 Ca2 C1 105.7(5) . . ?
C32 Ca2 C36 141.4(6) . . ?

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 Si2 N3 Si1 169.8(2) . . . . ?
Ca1 Si2 N3 Ca2 3.9(5) . . . . ?
Ca1 Si2 C36 Ca2 -0.8(3) . . . . ?
Ca1 Si1 N3 Si2 -171.11(18) . . . . ?
Ca1 Si1 N3 Ca2 -3.8(5) . . . . ?
Ca1 N3 Ca2 Si2 126(6) . . . . ?
Ca1 N3 Ca2 Si1 -65(7) . . . . ?
Ca1 N3 Ca2 C9 -149(7) . . . . ?
Ca1 N3 Ca2 C10 178(7) . . . . ?
Ca1 N3 Ca2 C6 163(8) . . . . ?
Ca1 N3 Ca2 C8 -119(7) . . . . ?
Ca1 N3 Ca2 C1 49(6) . . . . ?
Ca1 N3 Ca2 C36 113(7) . . . . ?
Ca1 N3 Ca2 C32 -52(6) . . . . ?
Ca1 C9 C10 C6 -66.02(11) . . . . ?
Ca1 C9 C10 C11 115.81(15) . . . . ?
Ca1 C9 C10 Ca2 12.0(3) . . . . ?
Ca1 C9 C8 C7 67.05(11) . . . . ?
Ca1 C9 C8 C15 -117.99(19) . . . . ?
Ca1 C9 C8 Ca2 -8.0(3) . . . . ?
Ca1 C9 C14 C13 -88.95(19) . . . . ?
Ca1 C10 C6 C7 -71.15(11) . . . . ?
Ca1 C10 C6 C5 117.45(16) . . . . ?
Ca1 C10 C6 Ca2 2.7(3) . . . . ?
Ca1 C10 C11 C12 88.85(18) . . . . ?
Ca1 C6 C7 C8 -68.07(11) . . . . ?
Ca1 C6 C7 C18 114.18(19) . . . . ?
Ca1 C6 C5 C4 14.9(2) . . . . ?
Ca1 C8 C7 C6 66.31(11) . . . . ?
Ca1 C8 C7 C18 -115.58(14) . . . . ?
Ca1 C8 C15 C16 88.87(18) . . . . ?
Ca1 C7 C18 C17 -91.03(18) . . . . ?
Si2 N3 Ca2 Ca1 -126(6) . . . . ?
Si2 N3 Ca2 Si1 169.6(4) . . . . ?
Si2 N3 Ca2 C9 85.9(7) . . . . ?
Si2 N3 Ca2 C10 52.2(9) . . . . ?
Si2 N3 Ca2 C6 37.0(19) . . . . ?
Si2 N3 Ca2 C8 115.3(8) . . . . ?
Si2 N3 Ca2 C1 -77.1(8) . . . . ?
Si2 N3 Ca2 C36 -12.5(3) . . . . ?
Si2 N3 Ca2 C32 -177.96(14) . . . . ?
Si1 N3 Ca2 Ca1 65(7) . . . . ?
Si1 N3 Ca2 Si2 -169.6(4) . . . . ?
Si1 N3 Ca2 C9 -83.8(6) . . . . ?
Si1 N3 Ca2 C10 -117.5(7) . . . . ?
Si1 N3 Ca2 C6 -132.7(16) . . . . ?
Si1 N3 Ca2 C8 -54.4(9) . . . . ?
Si1 N3 Ca2 C1 113.3(6) . . . . ?
Si1 N3 Ca2 C36 177.90(12) . . . . ?
Si1 N3 Ca2 C32 12.4(3) . . . . ?
N1 C19 C24 C25 1.3(3) . . . . ?
N1 C19 C24 C23 177.23(17) . . . . ?
N1 C19 C20 C21 -176.97(16) . . . . ?
N1 C19 C20 C28 0.9(3) . . . . ?
N2 C3 C2 N1 -0.29(19) . . . . ?
N3 Ca1 Ca2 Si2 -99(8) . . . . ?
N3 Ca1 Ca2 Si1 51(6) . . . . ?
N3 Ca1 Ca2 C9 152(6) . . . . ?
N3 Ca1 Ca2 C10 -178(6) . . . . ?
N3 Ca1 Ca2 C6 -169(5) . . . . ?
N3 Ca1 Ca2 C8 130(6) . . . . ?
N3 Ca1 Ca2 C1 -59(7) . . . . ?
N3 Ca1 Ca2 C36 -106(7) . . . . ?
N3 Ca1 Ca2 C32 51(6) . . . . ?
N3 Si2 C36 Ca2 -10.0(3) . . . . ?
C9 Ca1 Ca2 Si2 109(3) . . . . ?
C9 Ca1 Ca2 Si1 -101.3(15) . . . . ?
C9 Ca1 Ca2 N3 -152(6) . . . . ?
C9 Ca1 Ca2 C10 29.9(2) . . . . ?
C9 Ca1 Ca2 C6 39.3(11) . . . . ?
C9 Ca1 Ca2 C8 -21.7(5) . . . . ?
C9 Ca1 Ca2 C1 148.8(10) . . . . ?
C9 Ca1 Ca2 C36 101.9(9) . . . . ?
C9 Ca1 Ca2 C32 -101.1(3) . . . . ?
C9 C10 C6 Ca1 67.84(11) . . . . ?
C9 C10 C6 C7 -3.31(18) . . . . ?
C9 C10 C6 C5 -174.71(15) . . . . ?
C9 C10 C6 Ca2 70.6(3) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C9 C8 C7 Ca1 -68.05(11) . . . . ?
C9 C8 C7 C6 -1.75(18) . . . . ?
C9 C8 C7 C18 176.37(14) . . . . ?
C9 C8 C15 C16 -173.75(18) . . . . ?
C9 C14 C13 C12 0.3(3) . . . . ?
C10 Ca1 Ca2 Si2 79(3) . . . . ?
C10 Ca1 Ca2 Si1 -131.2(14) . . . . ?
C10 Ca1 Ca2 N3 178(6) . . . . ?
C10 Ca1 Ca2 C9 -29.9(2) . . . . ?
C10 Ca1 Ca2 C6 9.4(9) . . . . ?
C10 Ca1 Ca2 C8 -51.5(5) . . . . ?
C10 Ca1 Ca2 C1 119.0(11) . . . . ?
C10 Ca1 Ca2 C36 72.0(11) . . . . ?
C10 Ca1 Ca2 C32 -131.0(3) . . . . ?
C10 C9 C8 Ca1 -67.38(11) . . . . ?
C10 C9 C8 C7 -0.33(18) . . . . ?
C10 C9 C8 C15 174.63(17) . . . . ?
C10 C9 C8 Ca2 -75.4(3) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
C10 C6 C7 Ca1 71.19(11) . . . . ?
C10 C6 C7 C8 3.12(18) . . . . ?
C10 C6 C7 C18 -174.63(17) . . . . ?
C10 C6 C5 C4 -79.6(2) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C6 Ca1 Ca2 Si2 69(4) . . . . ?
C6 Ca1 Ca2 Si1 -140.6(10) . . . . ?
C6 Ca1 Ca2 N3 169(5) . . . . ?
C6 Ca1 Ca2 C9 -39.3(11) . . . . ?
C6 Ca1 Ca2 C10 -9.4(9) . . . . ?
C6 Ca1 Ca2 C8 -60.9(10) . . . . ?
C6 Ca1 Ca2 C1 109.5(17) . . . . ?
C6 Ca1 Ca2 C36 62.6(18) . . . . ?
C6 Ca1 Ca2 C32 -140.4(9) . . . . ?
C6 C10 C11 C12 -177.84(18) . . . . ?
C6 C7 C18 C17 175.54(17) . . . . ?
C6 C5 C4 N2 -72.2(2) . . . . ?
C8 C9 C10 Ca1 68.29(11) . . . . ?
C8 C9 C10 C6 2.27(18) . . . . ?
C8 C9 C10 C11 -175.89(15) . . . . ?
C8 C9 C10 Ca2 80.3(3) . . . . ?
C8 C9 C14 C13 175.10(18) . . . . ?
C8 C7 C18 C17 -2.1(2) . . . . ?
C8 C15 C16 C17 -0.7(3) . . . . ?
C7 Ca1 Ca2 Si2 113(3) . . . . ?
C7 Ca1 Ca2 Si1 -97(2) . . . . ?
C7 Ca1 Ca2 N3 -147(5) . . . . ?
C7 Ca1 Ca2 C9 4.6(17) . . . . ?
C7 Ca1 Ca2 C10 34.5(15) . . . . ?
C7 Ca1 Ca2 C6 43.9(12) . . . . ?
C7 Ca1 Ca2 C8 -17.1(12) . . . . ?
C7 Ca1 Ca2 C1 153(3) . . . . ?
C7 Ca1 Ca2 C36 106.5(18) . . . . ?
C7 Ca1 Ca2 C32 -96.5(18) . . . . ?
C7 C6 C5 C4 110.83(19) . . . . ?
C7 C8 C15 C16 0.7(2) . . . . ?
C7 C18 C17 C16 2.1(3) . . . . ?
C3 N2 C1 Ca1 170.81(11) . . . . ?
C3 N2 C1 N1 -0.25(18) . . . . ?
C3 N2 C1 Ca2 -177.9(4) . . . . ?
C3 N2 C4 C5 -107.01(18) . . . . ?
C19 N1 C2 C3 -179.15(16) . . . . ?
C19 N1 C1 Ca1 10.1(3) . . . . ?
C19 N1 C1 N2 179.34(15) . . . . ?
C19 N1 C1 Ca2 -3.3(5) . . . . ?
C19 C24 C25 C26 94.4(2) . . . . ?
C19 C24 C25 C27 -141.80(19) . . . . ?
C19 C24 C23 C22 -0.5(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C20 C28 C29 -98.0(2) . . . . ?
C19 C20 C28 C30 138.6(2) . . . . ?
C2 N1 C19 C24 -99.6(2) . . . . ?
C2 N1 C19 C20 77.7(2) . . . . ?
C2 N1 C1 Ca1 -169.20(13) . . . . ?
C2 N1 C1 N2 0.06(18) . . . . ?
C2 N1 C1 Ca2 177.4(4) . . . . ?
C1 Ca1 Ca2 Si2 -40(4) . . . . ?
C1 Ca1 Ca2 Si1 109.9(15) . . . . ?
C1 Ca1 Ca2 N3 59(7) . . . . ?
C1 Ca1 Ca2 C9 -148.8(10) . . . . ?
C1 Ca1 Ca2 C10 -119.0(11) . . . . ?
C1 Ca1 Ca2 C6 -109.5(17) . . . . ?
C1 Ca1 Ca2 C8 -170.5(15) . . . . ?
C1 Ca1 Ca2 C36 -47.0(16) . . . . ?
C1 Ca1 Ca2 C32 110.1(8) . . . . ?
C1 N1 C19 C24 81.2(2) . . . . ?
C1 N1 C19 C20 -101.55(19) . . . . ?
C1 N1 C2 C3 0.1(2) . . . . ?
C1 N2 C3 C2 0.3(2) . . . . ?
C1 N2 C4 C5 73.9(2) . . . . ?
C5 C6 C7 Ca1 -117.67(16) . . . . ?
C5 C6 C7 C8 174.26(15) . . . . ?
C5 C6 C7 C18 -3.5(3) . . . . ?
C15 C8 C7 Ca1 116.30(15) . . . . ?
C15 C8 C7 C6 -177.39(15) . . . . ?
C15 C8 C7 C18 0.7(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C4 N2 C3 C2 -178.85(15) . . . . ?
C4 N2 C1 Ca1 -10.0(2) . . . . ?
C4 N2 C1 N1 178.93(15) . . . . ?
C4 N2 C1 Ca2 1.3(4) . . . . ?
C14 C9 C10 Ca1 -114.25(15) . . . . ?
C14 C9 C10 C6 179.73(15) . . . . ?
C14 C9 C10 C11 1.6(2) . . . . ?
C14 C9 C10 Ca2 -102.3(4) . . . . ?
C14 C9 C8 Ca1 115.59(19) . . . . ?
C14 C9 C8 C7 -177.37(18) . . . . ?
C14 C9 C8 C15 -2.4(3) . . . . ?
C14 C9 C8 Ca2 107.5(4) . . . . ?
C11 C10 C6 Ca1 -114.35(19) . . . . ?
C11 C10 C6 C7 174.50(17) . . . . ?
C11 C10 C6 C5 3.1(3) . . . . ?
C11 C10 C6 Ca2 -111.6(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C24 C19 C20 C28 177.97(18) . . . . ?
C24 C23 C22 C21 0.6(4) . . . . ?
C20 C19 C24 C25 -175.85(17) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C25 C24 C23 C22 175.5(2) . . . . ?
C34 Si2 N3 Ca1 -102.10(11) . . . . ?
C34 Si2 N3 Si1 67.71(16) . . . . ?
C34 Si2 N3 Ca2 -98.2(5) . . . . ?
C34 Si2 C36 Ca2 112.7(3) . . . . ?
C36 Si2 N3 Ca1 16.16(12) . . . . ?
C36 Si2 N3 Si1 -174.02(13) . . . . ?
C36 Si2 N3 Ca2 20.0(5) . . . . ?
C21 C20 C28 C29 79.8(3) . . . . ?
C21 C20 C28 C30 -43.7(3) . . . . ?
C23 C24 C25 C26 -81.4(2) . . . . ?
C23 C24 C25 C27 42.4(3) . . . . ?
C28 C20 C21 C22 -177.9(2) . . . . ?
C32 Si1 N3 Ca1 -14.48(11) . . . . ?
C32 Si1 N3 Si2 174.41(13) . . . . ?
C32 Si1 N3 Ca2 -18.2(5) . . . . ?
C35 Si2 N3 Ca1 134.80(10) . . . . ?
C35 Si2 N3 Si1 -55.38(17) . . . . ?
C35 Si2 N3 Ca2 138.7(5) . . . . ?
C35 Si2 C36 Ca2 -134.0(3) . . . . ?
C31 Si1 N3 Ca1 -131.60(10) . . . . ?
C31 Si1 N3 Si2 57.29(17) . . . . ?
C31 Si1 N3 Ca2 -135.4(5) . . . . ?
C33 Si1 N3 Ca1 102.32(12) . . . . ?
C33 Si1 N3 Si2 -68.78(18) . . . . ?
C33 Si1 N3 Ca2 98.6(5) . . . . ?
Ca2 Si2 N3 Ca1 -3.9(5) . . . . ?
Ca2 Si2 N3 Si1 166.0(6) . . . . ?
Ca2 Si1 N3 Ca1 3.8(5) . . . . ?
Ca2 Si1 N3 Si2 -167.4(5) . . . . ?
Ca2 C9 C10 Ca1 -12.0(3) . . . . ?
Ca2 C9 C10 C6 -78.0(3) . . . . ?
Ca2 C9 C10 C11 103.8(4) . . . . ?
Ca2 C9 C8 Ca1 8.0(3) . . . . ?
Ca2 C9 C8 C7 75.1(3) . . . . ?
Ca2 C9 C8 C15 -109.9(4) . . . . ?
Ca2 C9 C14 C13 -87.0(3) . . . . ?
Ca2 C10 C6 Ca1 -2.7(3) . . . . ?
Ca2 C10 C6 C7 -73.9(3) . . . . ?
Ca2 C10 C6 C5 114.7(3) . . . . ?
Ca2 C10 C11 C12 81.4(3) . . . . ?
Ca2 C6 C7 Ca1 6.4(3) . . . . ?
Ca2 C6 C7 C8 -61.7(3) . . . . ?
Ca2 C6 C7 C18 120.6(3) . . . . ?
Ca2 C6 C5 C4 5.6(4) . . . . ?
Ca2 C8 C7 Ca1 -3.3(2) . . . . ?
Ca2 C8 C7 C6 63.0(3) . . . . ?
Ca2 C8 C7 C18 -118.9(3) . . . . ?
Ca2 C8 C15 C16 100.4(4) . . . . ?

_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
;
